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 1kcv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPKS MGMSVGEAVT LNcKASENVG TYVSWYQQKP GQSPVLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA DDDADYYcGQ SYSSPLTFGG DATA SEQUENCE GTKLELKRAD AAPTSSIFPP SSEQLSSGGA SVVcFLNSFY PKSIAVKWKV DATA SEQUENCE DGSKRANGTA NSWTDQDSAS STYSMSSTLT LTKDKYERHN SYTcEATHKT DATA SEQUENCE SSSPVVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 I N 1.462 122.037 120.570 0.008 0.000 2.395 2 I HA 0.333 4.615 4.170 0.187 0.000 0.289 2 I C -0.047 176.073 176.117 0.005 0.000 1.023 2 I CA -0.768 60.540 61.300 0.013 0.000 1.350 2 I CB 1.042 39.053 38.000 0.019 0.000 1.409 2 I HN 0.058 nan 8.210 nan 0.000 0.507 3 V N 7.275 127.198 119.914 0.014 0.000 2.394 3 V HA 0.344 4.576 4.120 0.187 0.000 0.282 3 V C 0.256 176.361 176.094 0.018 0.000 1.031 3 V CA -0.586 61.725 62.300 0.019 0.000 0.881 3 V CB 1.446 33.285 31.823 0.027 0.000 0.982 3 V HN 0.558 nan 8.190 nan 0.000 0.451 4 M N 3.775 123.384 119.600 0.015 0.000 2.149 4 M HA 0.421 5.013 4.480 0.187 0.000 0.342 4 M C -0.166 176.157 176.300 0.039 0.000 1.068 4 M CA -0.191 55.114 55.300 0.009 0.000 0.991 4 M CB 1.119 33.700 32.600 -0.031 0.000 1.596 4 M HN 0.528 nan 8.290 nan 0.000 0.439 5 T N 3.651 118.236 114.554 0.050 0.000 2.772 5 T HA 0.418 4.880 4.350 0.187 0.000 0.288 5 T C -0.041 174.708 174.700 0.081 0.000 0.994 5 T CA -0.567 61.572 62.100 0.064 0.000 0.951 5 T CB 1.108 70.012 68.868 0.061 0.000 0.933 5 T HN 0.475 nan 8.240 nan 0.000 0.447 6 Q N 1.915 121.768 119.800 0.089 0.000 2.303 6 Q HA 0.336 4.788 4.340 0.187 0.000 0.257 6 Q C 1.079 177.142 176.000 0.106 0.000 0.941 6 Q CA -0.384 55.490 55.803 0.119 0.000 0.931 6 Q CB 1.581 30.396 28.738 0.128 0.000 1.215 6 Q HN 0.724 nan 8.270 nan 0.000 0.437 7 S N 3.914 119.683 115.700 0.116 0.000 2.502 7 S HA -0.037 4.545 4.470 0.187 0.000 0.219 7 S C -1.423 173.220 174.600 0.072 0.000 1.064 7 S CA 0.455 58.708 58.200 0.087 0.000 1.173 7 S CB -0.569 62.683 63.200 0.087 0.000 1.118 7 S HN 0.488 nan 8.310 nan 0.000 0.406 8 P HA 0.113 nan 4.420 nan 0.000 0.258 8 P C 0.235 177.569 177.300 0.057 0.000 1.187 8 P CA 0.202 63.334 63.100 0.053 0.000 0.767 8 P CB 0.450 32.177 31.700 0.046 0.000 0.770 9 K N 1.594 122.022 120.400 0.046 0.000 2.167 9 K HA 0.045 4.477 4.320 0.187 0.000 0.203 9 K C 0.631 177.255 176.600 0.040 0.000 1.052 9 K CA 1.024 57.336 56.287 0.042 0.000 0.956 9 K CB 0.240 32.761 32.500 0.035 0.000 0.735 9 K HN 0.413 nan 8.250 nan 0.000 0.451 10 S N -0.598 115.126 115.700 0.039 0.000 2.564 10 S HA 0.670 5.252 4.470 0.187 0.000 0.274 10 S C -1.408 173.218 174.600 0.043 0.000 1.124 10 S CA -0.771 57.455 58.200 0.043 0.000 0.869 10 S CB 1.082 64.303 63.200 0.034 0.000 1.105 10 S HN 0.178 nan 8.310 nan 0.000 0.472 11 M N 2.939 122.570 119.600 0.052 0.000 2.414 11 M HA 0.572 5.164 4.480 0.187 0.000 0.287 11 M C -1.325 175.009 176.300 0.057 0.000 1.181 11 M CA -0.344 54.983 55.300 0.044 0.000 0.933 11 M CB 1.832 34.450 32.600 0.030 0.000 1.732 11 M HN 0.842 nan 8.290 nan 0.000 0.486 12 G N 5.233 114.065 108.800 0.054 0.000 2.544 12 G HA2 0.757 4.829 3.960 0.187 0.000 0.313 12 G HA3 0.757 4.829 3.960 0.187 0.000 0.313 12 G C -1.273 173.656 174.900 0.049 0.000 1.316 12 G CA -0.456 44.688 45.100 0.072 0.000 0.944 12 G HN 0.589 nan 8.290 nan 0.000 0.489 13 M N 0.584 120.207 119.600 0.038 0.000 2.618 13 M HA 0.465 5.057 4.480 0.187 0.000 0.281 13 M C -0.298 176.003 176.300 0.002 0.000 1.267 13 M CA -0.749 54.557 55.300 0.011 0.000 0.845 13 M CB 2.087 34.680 32.600 -0.012 0.000 1.732 13 M HN 0.409 nan 8.290 nan 0.000 0.461 14 S N 0.617 116.309 115.700 -0.014 0.000 2.616 14 S HA 0.531 5.113 4.470 0.187 0.000 0.277 14 S C -0.143 174.434 174.600 -0.037 0.000 1.234 14 S CA -0.758 57.424 58.200 -0.029 0.000 1.028 14 S CB 1.520 64.703 63.200 -0.029 0.000 0.988 14 S HN 0.448 nan 8.310 nan 0.000 0.522 15 V N 2.371 122.259 119.914 -0.043 0.000 2.617 15 V HA 0.323 4.555 4.120 0.187 0.000 0.304 15 V C 1.485 177.551 176.094 -0.046 0.000 1.040 15 V CA 1.715 63.989 62.300 -0.044 0.000 1.149 15 V CB -0.136 31.661 31.823 -0.043 0.000 0.914 15 V HN 1.291 nan 8.190 nan 0.000 0.487 16 G N 3.512 112.280 108.800 -0.054 0.000 2.213 16 G HA2 -0.185 3.887 3.960 0.187 0.000 0.236 16 G HA3 -0.185 3.887 3.960 0.187 0.000 0.236 16 G C 0.091 174.955 174.900 -0.061 0.000 0.991 16 G CA 0.131 45.197 45.100 -0.056 0.000 0.629 16 G HN 0.649 nan 8.290 nan 0.000 0.517 17 E N 0.503 120.667 120.200 -0.060 0.000 2.349 17 E HA 0.599 5.061 4.350 0.187 0.000 0.262 17 E C 0.483 177.034 176.600 -0.082 0.000 1.088 17 E CA -0.003 56.361 56.400 -0.060 0.000 0.899 17 E CB 1.238 30.910 29.700 -0.048 0.000 1.044 17 E HN 0.611 nan 8.360 nan 0.000 0.420 18 A N 1.433 124.205 122.820 -0.081 0.000 2.309 18 A HA 0.479 4.911 4.320 0.187 0.000 0.298 18 A C -0.323 177.201 177.584 -0.100 0.000 1.165 18 A CA -0.608 51.368 52.037 -0.101 0.000 0.821 18 A CB 0.470 19.417 19.000 -0.089 0.000 1.102 18 A HN 0.358 nan 8.150 nan 0.000 0.500 19 V N 0.068 119.904 119.914 -0.130 0.000 2.735 19 V HA 0.902 5.134 4.120 0.187 0.000 0.310 19 V C -0.369 175.636 176.094 -0.149 0.000 1.061 19 V CA -0.388 61.837 62.300 -0.125 0.000 0.913 19 V CB 1.649 33.392 31.823 -0.134 0.000 1.005 19 V HN 0.746 nan 8.190 nan 0.000 0.428 20 T N 5.652 120.134 114.554 -0.120 0.000 2.841 20 T HA 0.764 5.226 4.350 0.187 0.000 0.285 20 T C -0.859 173.778 174.700 -0.106 0.000 0.991 20 T CA -0.262 61.763 62.100 -0.125 0.000 0.966 20 T CB 1.267 70.086 68.868 -0.081 0.000 0.962 20 T HN 0.602 nan 8.240 nan 0.000 0.438 21 L N 3.535 124.667 121.223 -0.152 0.000 2.329 21 L HA 0.605 5.057 4.340 0.187 0.000 0.279 21 L C 0.155 177.074 176.870 0.082 0.000 1.014 21 L CA -0.625 54.180 54.840 -0.059 0.000 0.814 21 L CB 1.495 43.470 42.059 -0.140 0.000 1.257 21 L HN 0.527 nan 8.230 nan 0.000 0.424 22 N N 0.970 119.793 118.700 0.205 0.000 2.370 22 N HA 0.662 5.514 4.740 0.187 0.000 0.303 22 N C -1.566 174.174 175.510 0.384 0.000 1.103 22 N CA -0.413 52.806 53.050 0.283 0.000 0.848 22 N CB 1.634 40.215 38.487 0.157 0.000 1.235 22 N HN 0.682 nan 8.380 nan 0.000 0.496 23 c N 3.197 122.037 118.600 0.399 0.000 2.505 23 c HA 0.563 5.245 4.570 0.187 0.000 0.342 23 c C -1.353 172.891 174.090 0.256 0.000 1.121 23 c CA -0.758 55.720 56.329 0.248 0.000 1.306 23 c CB -0.531 41.998 42.510 0.030 0.000 1.897 23 c HN 0.752 nan 8.230 nan 0.000 0.446 24 K N 4.037 124.539 120.400 0.171 0.000 2.259 24 K HA 0.799 5.231 4.320 0.187 0.000 0.252 24 K C -0.417 176.259 176.600 0.127 0.000 0.936 24 K CA -0.264 56.126 56.287 0.171 0.000 0.810 24 K CB 2.097 34.663 32.500 0.110 0.000 1.143 24 K HN 0.784 nan 8.250 nan 0.000 0.427 25 A N 0.833 123.744 122.820 0.151 0.000 2.312 25 A HA 0.287 4.719 4.320 0.187 0.000 0.326 25 A C 0.940 178.564 177.584 0.068 0.000 1.172 25 A CA -0.585 51.506 52.037 0.089 0.000 0.821 25 A CB 0.870 19.933 19.000 0.105 0.000 1.166 25 A HN 0.820 nan 8.150 nan 0.000 0.493 26 S N 0.749 116.476 115.700 0.045 0.000 2.423 26 S HA -0.011 4.571 4.470 0.187 0.000 0.231 26 S C 0.484 175.105 174.600 0.035 0.000 1.014 26 S CA 1.078 59.300 58.200 0.037 0.000 0.965 26 S CB -0.479 62.740 63.200 0.031 0.000 0.785 26 S HN 0.905 nan 8.310 nan 0.000 0.495 27 E N 0.298 120.520 120.200 0.036 0.000 2.449 27 E HA 0.313 4.775 4.350 0.187 0.000 0.278 27 E C -1.152 175.454 176.600 0.010 0.000 0.992 27 E CA -1.137 55.280 56.400 0.029 0.000 0.807 27 E CB 0.331 30.054 29.700 0.038 0.000 1.350 27 E HN 0.081 nan 8.360 nan 0.000 0.462 28 N N 0.782 119.468 118.700 -0.024 0.000 2.217 28 N HA -0.083 4.769 4.740 0.187 0.000 0.268 28 N C 0.485 175.792 175.510 -0.338 0.000 1.290 28 N CA 0.774 53.750 53.050 -0.124 0.000 0.831 28 N CB 0.642 39.047 38.487 -0.138 0.000 1.057 28 N HN 0.491 nan 8.380 nan 0.000 0.481 29 V N 1.059 120.779 119.914 -0.324 0.000 3.166 29 V HA 0.388 4.620 4.120 0.187 0.000 0.332 29 V C 1.230 177.100 176.094 -0.374 0.000 1.434 29 V CA 0.290 62.314 62.300 -0.460 0.000 1.121 29 V CB -0.295 31.460 31.823 -0.112 0.000 1.062 29 V HN 0.928 nan 8.190 nan 0.000 0.489 30 G N 2.634 111.229 108.800 -0.341 0.000 2.622 30 G HA2 -0.388 3.684 3.960 0.187 0.000 0.307 30 G HA3 -0.388 3.684 3.960 0.187 0.000 0.307 30 G C 0.834 175.852 174.900 0.197 0.000 1.226 30 G CA 1.683 46.770 45.100 -0.022 0.000 0.997 30 G HN 1.597 nan 8.290 nan 0.000 0.551 31 T N -3.292 111.367 114.554 0.175 0.000 3.182 31 T HA 0.460 4.922 4.350 0.187 0.000 0.277 31 T C 0.561 175.203 174.700 -0.096 0.000 1.013 31 T CA 0.377 62.544 62.100 0.111 0.000 0.900 31 T CB 0.203 69.070 68.868 -0.002 0.000 1.098 31 T HN 0.512 nan 8.240 nan 0.000 0.543 32 Y N 1.941 122.261 120.300 0.032 0.000 2.971 32 Y HA 0.495 5.067 4.550 0.036 0.000 0.384 32 Y C 0.079 175.890 175.900 -0.148 0.000 1.166 32 Y CA -0.645 57.457 58.100 0.004 0.000 1.973 32 Y CB -0.360 38.158 38.460 0.097 0.000 2.082 32 Y HN 0.113 nan 8.280 nan 0.000 0.420 33 V N 0.325 120.119 119.914 -0.200 0.000 2.555 33 V HA 0.493 4.725 4.120 0.187 0.000 0.302 33 V C -0.111 175.859 176.094 -0.207 0.000 1.038 33 V CA -0.710 61.362 62.300 -0.381 0.000 0.887 33 V CB 2.105 33.390 31.823 -0.896 0.000 0.991 33 V HN 0.285 nan 8.190 nan 0.000 0.434 34 S N 2.569 118.142 115.700 -0.212 0.000 2.566 34 S HA 0.708 5.290 4.470 0.187 0.000 0.298 34 S C -1.577 172.856 174.600 -0.278 0.000 1.083 34 S CA -0.564 57.549 58.200 -0.144 0.000 0.978 34 S CB 1.590 64.730 63.200 -0.101 0.000 1.073 34 S HN 0.619 nan 8.310 nan 0.000 0.491 35 W N 1.387 122.541 121.300 -0.243 0.000 2.702 35 W HA 0.639 5.416 4.660 0.194 0.000 0.331 35 W C -1.276 175.047 176.519 -0.326 0.000 1.049 35 W CA -0.464 56.826 57.345 -0.091 0.000 1.230 35 W CB 0.912 30.393 29.460 0.035 0.000 1.408 35 W HN 0.546 nan 8.180 nan 0.000 0.492 36 Y N 1.095 121.645 120.300 0.418 0.000 2.485 36 Y HA 0.411 5.049 4.550 0.146 0.000 0.345 36 Y C -0.087 175.948 175.900 0.224 0.000 0.998 36 Y CA -1.445 56.810 58.100 0.257 0.000 1.059 36 Y CB 2.055 40.626 38.460 0.185 0.000 1.234 36 Y HN 0.302 nan 8.280 nan 0.000 0.461 37 Q N 2.596 122.495 119.800 0.164 0.000 2.333 37 Q HA 0.393 4.845 4.340 0.187 0.000 0.267 37 Q C -1.555 174.404 176.000 -0.069 0.000 1.012 37 Q CA -0.885 54.814 55.803 -0.173 0.000 0.824 37 Q CB 1.904 30.492 28.738 -0.250 0.000 1.290 37 Q HN 0.830 nan 8.270 nan 0.000 0.449 38 Q N 3.959 123.696 119.800 -0.105 0.000 2.347 38 Q HA 0.336 4.788 4.340 0.187 0.000 0.265 38 Q C -1.326 174.644 176.000 -0.050 0.000 1.024 38 Q CA -0.471 55.325 55.803 -0.012 0.000 0.731 38 Q CB 1.285 30.087 28.738 0.107 0.000 1.245 38 Q HN 0.515 nan 8.270 nan 0.000 0.472 39 K N 3.321 123.695 120.400 -0.042 0.000 2.107 39 K HA 0.388 4.820 4.320 0.187 0.000 0.251 39 K C -2.411 174.189 176.600 -0.000 0.000 1.012 39 K CA -1.780 54.494 56.287 -0.023 0.000 0.920 39 K CB 0.389 32.884 32.500 -0.008 0.000 1.033 39 K HN 0.422 nan 8.250 nan 0.000 0.478 40 P HA -0.062 nan 4.420 nan 0.000 0.264 40 P C 0.108 177.416 177.300 0.013 0.000 1.183 40 P CA 0.855 63.966 63.100 0.019 0.000 0.763 40 P CB 0.337 32.052 31.700 0.025 0.000 0.807 41 G N 1.597 110.404 108.800 0.012 0.000 2.249 41 G HA2 -0.262 3.810 3.960 0.187 0.000 0.273 41 G HA3 -0.262 3.810 3.960 0.187 0.000 0.273 41 G C -0.140 174.758 174.900 -0.003 0.000 1.036 41 G CA -0.028 45.075 45.100 0.005 0.000 0.824 41 G HN 0.599 nan 8.290 nan 0.000 0.504 42 Q N -0.991 118.804 119.800 -0.007 0.000 2.553 42 Q HA 0.644 5.096 4.340 0.187 0.000 0.293 42 Q C 0.133 176.117 176.000 -0.027 0.000 1.038 42 Q CA -0.375 55.421 55.803 -0.013 0.000 0.777 42 Q CB 1.825 30.559 28.738 -0.006 0.000 1.487 42 Q HN 0.564 nan 8.270 nan 0.000 0.426 43 S N -0.088 115.592 115.700 -0.032 0.000 2.652 43 S HA 0.573 5.155 4.470 0.187 0.000 0.270 43 S C -2.460 172.113 174.600 -0.045 0.000 1.243 43 S CA -1.150 57.016 58.200 -0.056 0.000 0.999 43 S CB 0.455 63.622 63.200 -0.055 0.000 0.973 43 S HN 0.252 nan 8.310 nan 0.000 0.544 44 P HA 0.327 nan 4.420 nan 0.000 0.269 44 P C -1.226 176.108 177.300 0.057 0.000 1.209 44 P CA -0.387 62.700 63.100 -0.022 0.000 0.776 44 P CB 0.444 32.051 31.700 -0.155 0.000 0.876 45 V N 3.545 123.531 119.914 0.120 0.000 2.588 45 V HA 0.234 4.466 4.120 0.187 0.000 0.304 45 V C -0.125 176.037 176.094 0.114 0.000 1.042 45 V CA -0.893 61.462 62.300 0.091 0.000 0.877 45 V CB 1.829 33.671 31.823 0.033 0.000 0.996 45 V HN 0.378 nan 8.190 nan 0.000 0.425 46 L N 5.065 126.294 121.223 0.010 0.000 2.410 46 L HA 0.331 4.783 4.340 0.187 0.000 0.273 46 L C 0.450 177.245 176.870 -0.124 0.000 1.144 46 L CA 0.872 55.583 54.840 -0.215 0.000 0.863 46 L CB 0.368 42.181 42.059 -0.410 0.000 1.140 46 L HN 0.641 nan 8.230 nan 0.000 0.463 47 L N 5.056 126.209 121.223 -0.115 0.000 2.435 47 L HA 0.317 4.769 4.340 0.187 0.000 0.195 47 L C -0.029 176.895 176.870 0.089 0.000 1.072 47 L CA 0.027 54.847 54.840 -0.034 0.000 0.833 47 L CB 0.148 42.133 42.059 -0.124 0.000 1.081 47 L HN 0.437 nan 8.230 nan 0.000 0.485 48 I N -0.357 120.274 120.570 0.102 0.000 2.647 48 I HA 0.311 4.593 4.170 0.187 0.000 0.295 48 I C -1.162 175.059 176.117 0.173 0.000 1.078 48 I CA -0.631 60.764 61.300 0.158 0.000 1.048 48 I CB 1.894 40.008 38.000 0.189 0.000 1.239 48 I HN 0.023 nan 8.210 nan 0.000 0.421 49 Y N 0.736 121.061 120.300 0.042 0.000 2.581 49 Y HA 0.741 5.378 4.550 0.146 0.000 0.345 49 Y C 0.655 176.556 175.900 0.002 0.000 1.036 49 Y CA -1.328 56.770 58.100 -0.004 0.000 1.042 49 Y CB 1.402 39.856 38.460 -0.010 0.000 1.289 49 Y HN 0.803 nan 8.280 nan 0.000 0.471 50 G N 0.691 109.468 108.800 -0.038 0.000 2.198 50 G HA2 0.051 4.123 3.960 0.187 0.000 0.260 50 G HA3 0.051 4.123 3.960 0.187 0.000 0.260 50 G C 0.970 175.795 174.900 -0.126 0.000 1.025 50 G CA 1.468 46.458 45.100 -0.184 0.000 0.769 50 G HN 2.369 nan 8.290 nan 0.000 0.507 51 A N -2.486 120.324 122.820 -0.017 0.000 2.617 51 A HA -0.137 4.295 4.320 0.187 0.000 0.236 51 A C 2.235 179.897 177.584 0.131 0.000 0.551 51 A CA 3.170 55.297 52.037 0.149 0.000 1.144 51 A CB -1.804 17.348 19.000 0.253 0.000 1.384 51 A HN 2.437 nan 8.150 nan 0.000 0.694 52 S N -1.217 114.476 115.700 -0.012 0.000 2.787 52 S HA 0.297 4.879 4.470 0.187 0.000 0.255 52 S C -0.123 174.403 174.600 -0.123 0.000 1.051 52 S CA 0.206 58.386 58.200 -0.033 0.000 1.124 52 S CB -0.040 63.148 63.200 -0.020 0.000 1.104 52 S HN 0.593 nan 8.310 nan 0.000 0.623 53 N N 2.916 121.438 118.700 -0.296 0.000 2.419 53 N HA 0.238 5.090 4.740 0.187 0.000 0.264 53 N C -0.592 174.750 175.510 -0.280 0.000 1.031 53 N CA -0.180 52.608 53.050 -0.437 0.000 0.951 53 N CB 1.261 39.139 38.487 -1.015 0.000 1.101 53 N HN 0.381 nan 8.380 nan 0.000 0.488 54 R N 2.328 122.794 120.500 -0.056 0.000 2.298 54 R HA 0.074 4.526 4.340 0.187 0.000 0.310 54 R C -0.490 175.956 176.300 0.244 0.000 1.068 54 R CA -0.389 55.766 56.100 0.092 0.000 0.957 54 R CB 0.333 30.679 30.300 0.076 0.000 1.003 54 R HN 0.442 nan 8.270 nan 0.000 0.454 55 Y N 2.694 123.119 120.300 0.208 0.000 2.357 55 Y HA 0.027 4.697 4.550 0.199 0.000 0.340 55 Y C 0.071 176.045 175.900 0.123 0.000 1.260 55 Y CA 0.352 58.593 58.100 0.236 0.000 1.425 55 Y CB 0.844 39.392 38.460 0.146 0.000 1.326 55 Y HN 0.596 nan 8.280 nan 0.000 0.580 56 T N 4.101 118.199 114.554 -0.760 0.000 2.905 56 T HA 0.308 4.770 4.350 0.187 0.000 0.299 56 T C 1.031 175.554 174.700 -0.295 0.000 1.024 56 T CA 1.439 63.232 62.100 -0.512 0.000 1.151 56 T CB -0.232 68.269 68.868 -0.611 0.000 0.987 56 T HN 1.136 nan 8.240 nan 0.000 0.535 57 G N 2.073 110.808 108.800 -0.109 0.000 2.225 57 G HA2 -0.264 3.808 3.960 0.187 0.000 0.254 57 G HA3 -0.264 3.808 3.960 0.187 0.000 0.254 57 G C 0.280 175.207 174.900 0.044 0.000 0.988 57 G CA 0.000 45.088 45.100 -0.020 0.000 0.625 57 G HN 0.800 nan 8.290 nan 0.000 0.527 58 V N 3.954 123.908 119.914 0.068 0.000 2.614 58 V HA 0.399 4.631 4.120 0.187 0.000 0.291 58 V C -0.805 175.381 176.094 0.153 0.000 1.049 58 V CA -0.911 61.453 62.300 0.108 0.000 1.038 58 V CB 1.106 32.994 31.823 0.109 0.000 0.980 58 V HN 0.321 nan 8.190 nan 0.000 0.481 59 P HA 0.105 nan 4.420 nan 0.000 0.269 59 P C 0.101 177.530 177.300 0.216 0.000 1.209 59 P CA -0.218 63.014 63.100 0.220 0.000 0.776 59 P CB 0.808 32.661 31.700 0.255 0.000 0.876 60 D N 1.924 122.384 120.400 0.100 0.000 2.311 60 D HA -0.160 4.592 4.640 0.187 0.000 0.212 60 D C 1.877 178.180 176.300 0.005 0.000 0.972 60 D CA 1.006 55.039 54.000 0.054 0.000 0.887 60 D CB -0.114 40.697 40.800 0.018 0.000 0.915 60 D HN 0.587 nan 8.370 nan 0.000 0.497 61 R N 0.277 120.740 120.500 -0.063 0.000 2.237 61 R HA -0.068 4.384 4.340 0.187 0.000 0.219 61 R C 0.271 176.371 176.300 -0.334 0.000 1.080 61 R CA 0.393 56.352 56.100 -0.235 0.000 0.995 61 R CB -0.439 29.642 30.300 -0.365 0.000 0.875 61 R HN -0.003 nan 8.270 nan 0.000 0.462 62 F N 2.200 122.126 119.950 -0.041 0.000 2.411 62 F HA 0.295 4.937 4.527 0.192 0.000 0.350 62 F C 0.447 176.202 175.800 -0.075 0.000 1.114 62 F CA -0.232 57.727 58.000 -0.069 0.000 1.135 62 F CB 1.783 40.766 39.000 -0.029 0.000 1.120 62 F HN 0.010 nan 8.300 nan 0.000 0.495 63 T N 0.054 114.630 114.554 0.037 0.000 2.900 63 T HA 0.860 5.322 4.350 0.187 0.000 0.303 63 T C -0.495 174.164 174.700 -0.068 0.000 1.142 63 T CA -0.992 61.103 62.100 -0.008 0.000 1.007 63 T CB 1.783 70.631 68.868 -0.033 0.000 1.156 63 T HN 0.796 nan 8.240 nan 0.000 0.490 64 G N 0.270 109.047 108.800 -0.038 0.000 2.533 64 G HA2 0.740 4.812 3.960 0.187 0.000 0.304 64 G HA3 0.740 4.812 3.960 0.187 0.000 0.304 64 G C -0.848 174.076 174.900 0.041 0.000 1.263 64 G CA -0.610 44.477 45.100 -0.021 0.000 0.964 64 G HN 1.451 nan 8.290 nan 0.000 0.479 65 S N -1.153 114.604 115.700 0.095 0.000 2.625 65 S HA 0.955 5.537 4.470 0.187 0.000 0.271 65 S C -0.177 174.491 174.600 0.113 0.000 1.161 65 S CA -0.081 58.164 58.200 0.074 0.000 0.820 65 S CB 1.729 64.933 63.200 0.007 0.000 1.137 65 S HN 2.643 nan 8.310 nan 0.000 0.470 66 G N -0.272 108.520 108.800 -0.013 0.000 2.406 66 G HA2 0.444 4.516 3.960 0.187 0.000 0.680 66 G HA3 0.444 4.516 3.960 0.187 0.000 0.680 66 G C -0.718 173.960 174.900 -0.371 0.000 1.338 66 G CA -0.102 44.830 45.100 -0.281 0.000 0.941 66 G HN 1.876 nan 8.290 nan 0.000 0.633 67 S N -0.764 114.492 115.700 -0.740 0.000 2.567 67 S HA 0.904 5.486 4.470 0.187 0.000 0.270 67 S C 0.847 175.184 174.600 -0.439 0.000 1.152 67 S CA 1.390 59.365 58.200 -0.375 0.000 0.835 67 S CB 0.963 64.086 63.200 -0.127 0.000 1.115 67 S HN 2.943 nan 8.310 nan 0.000 0.459 68 A N 1.698 124.484 122.820 -0.057 0.000 4.453 68 A HA -0.248 4.184 4.320 0.187 0.000 0.327 68 A C 1.248 178.890 177.584 0.096 0.000 1.888 68 A CA 2.889 54.913 52.037 -0.020 0.000 0.787 68 A CB -2.785 16.163 19.000 -0.086 0.000 1.389 68 A HN 2.216 nan 8.150 nan 0.000 0.476 69 T N -3.585 110.953 114.554 -0.027 0.000 3.144 69 T HA 0.493 4.955 4.350 0.187 0.000 0.290 69 T C -0.269 174.458 174.700 0.045 0.000 0.966 69 T CA 1.078 63.246 62.100 0.114 0.000 0.907 69 T CB 0.451 69.351 68.868 0.054 0.000 1.152 69 T HN 0.829 nan 8.240 nan 0.000 0.532 70 D N 0.538 120.753 120.400 -0.309 0.000 2.542 70 D HA 0.535 5.287 4.640 0.187 0.000 0.252 70 D C -1.542 174.432 176.300 -0.543 0.000 1.222 70 D CA -0.520 53.345 54.000 -0.226 0.000 0.895 70 D CB 1.029 41.736 40.800 -0.155 0.000 1.207 70 D HN 0.150 nan 8.370 nan 0.000 0.558 71 F N 0.796 120.817 119.950 0.118 0.000 2.563 71 F HA 0.543 5.198 4.527 0.212 0.000 0.316 71 F C 0.669 176.661 175.800 0.319 0.000 1.076 71 F CA -0.655 57.471 58.000 0.209 0.000 0.921 71 F CB 2.338 41.479 39.000 0.236 0.000 1.209 71 F HN 0.050 nan 8.300 nan 0.000 0.462 72 T N 1.063 115.874 114.554 0.429 0.000 2.912 72 T HA 0.645 5.107 4.350 0.187 0.000 0.299 72 T C -1.760 172.883 174.700 -0.094 0.000 1.052 72 T CA -0.795 61.429 62.100 0.207 0.000 0.996 72 T CB 1.896 70.795 68.868 0.051 0.000 1.070 72 T HN 0.631 nan 8.240 nan 0.000 0.465 73 L N 2.537 123.420 121.223 -0.568 0.000 2.333 73 L HA 0.668 5.120 4.340 0.187 0.000 0.280 73 L C -0.968 175.626 176.870 -0.461 0.000 1.004 73 L CA -0.138 54.173 54.840 -0.881 0.000 0.820 73 L CB 1.387 42.378 42.059 -1.779 0.000 1.247 73 L HN 1.005 nan 8.230 nan 0.000 0.416 74 T N 6.545 120.919 114.554 -0.300 0.000 2.807 74 T HA 0.582 5.044 4.350 0.187 0.000 0.279 74 T C 0.102 174.662 174.700 -0.233 0.000 0.993 74 T CA -0.256 61.710 62.100 -0.223 0.000 0.970 74 T CB 1.514 70.289 68.868 -0.156 0.000 0.950 74 T HN 0.452 nan 8.240 nan 0.000 0.441 75 I N 2.715 123.120 120.570 -0.275 0.000 2.359 75 I HA 0.196 4.478 4.170 0.187 0.000 0.284 75 I C 1.302 177.249 176.117 -0.283 0.000 1.018 75 I CA -0.416 60.651 61.300 -0.389 0.000 1.173 75 I CB 1.528 39.265 38.000 -0.437 0.000 1.326 75 I HN 0.634 nan 8.210 nan 0.000 0.462 76 S N 2.979 118.523 115.700 -0.260 0.000 2.365 76 S HA -0.152 4.430 4.470 0.187 0.000 0.225 76 S C 0.950 175.454 174.600 -0.158 0.000 1.039 76 S CA 1.385 59.478 58.200 -0.177 0.000 1.033 76 S CB -0.019 63.091 63.200 -0.149 0.000 0.887 76 S HN 0.683 nan 8.310 nan 0.000 0.447 77 S N 1.058 116.646 115.700 -0.187 0.000 2.673 77 S HA 0.425 5.007 4.470 0.187 0.000 0.256 77 S C -0.470 174.030 174.600 -0.167 0.000 1.141 77 S CA -0.882 57.232 58.200 -0.144 0.000 1.109 77 S CB 0.668 63.802 63.200 -0.110 0.000 1.101 77 S HN 0.296 nan 8.310 nan 0.000 0.471 78 V N 3.245 123.071 119.914 -0.147 0.000 2.763 78 V HA 0.558 4.790 4.120 0.187 0.000 0.306 78 V C -0.219 175.828 176.094 -0.079 0.000 1.059 78 V CA -0.024 62.200 62.300 -0.128 0.000 1.138 78 V CB 0.726 32.496 31.823 -0.089 0.000 0.940 78 V HN 0.759 nan 8.190 nan 0.000 0.489 79 Q N 2.698 122.469 119.800 -0.048 0.000 2.351 79 Q HA 0.658 5.110 4.340 0.187 0.000 0.273 79 Q C 1.077 177.084 176.000 0.011 0.000 1.077 79 Q CA -0.198 55.595 55.803 -0.016 0.000 0.843 79 Q CB 1.972 30.710 28.738 0.000 0.000 1.367 79 Q HN 0.938 nan 8.270 nan 0.000 0.449 80 A N 1.438 124.260 122.820 0.003 0.000 1.978 80 A HA -0.195 4.237 4.320 0.187 0.000 0.220 80 A C 1.052 178.653 177.584 0.028 0.000 1.170 80 A CA 2.103 54.142 52.037 0.003 0.000 0.636 80 A CB -0.378 18.614 19.000 -0.014 0.000 0.810 80 A HN 0.766 nan 8.150 nan 0.000 0.448 81 D N -0.328 120.099 120.400 0.045 0.000 2.363 81 D HA -0.063 4.689 4.640 0.187 0.000 0.226 81 D C 0.054 176.425 176.300 0.118 0.000 1.020 81 D CA 0.578 54.618 54.000 0.067 0.000 0.892 81 D CB -0.419 40.421 40.800 0.067 0.000 0.900 81 D HN 0.320 nan 8.370 nan 0.000 0.531 82 D N 0.746 121.233 120.400 0.145 0.000 2.340 82 D HA -0.054 4.698 4.640 0.187 0.000 0.220 82 D C 0.253 176.713 176.300 0.266 0.000 1.039 82 D CA 0.075 54.232 54.000 0.260 0.000 0.866 82 D CB -0.101 40.844 40.800 0.243 0.000 0.913 82 D HN 0.263 nan 8.370 nan 0.000 0.523 83 D N 1.081 121.573 120.400 0.153 0.000 2.434 83 D HA 0.227 4.979 4.640 0.187 0.000 0.252 83 D C -0.252 176.112 176.300 0.107 0.000 1.185 83 D CA 0.467 54.545 54.000 0.130 0.000 0.886 83 D CB 0.635 41.472 40.800 0.061 0.000 1.148 83 D HN 0.091 nan 8.370 nan 0.000 0.483 84 A N 3.822 126.713 122.820 0.118 0.000 2.452 84 A HA 0.292 4.724 4.320 0.187 0.000 0.294 84 A C -1.589 175.954 177.584 -0.070 0.000 1.010 84 A CA -0.844 51.165 52.037 -0.048 0.000 0.613 84 A CB 0.767 19.613 19.000 -0.256 0.000 1.363 84 A HN 0.450 nan 8.150 nan 0.000 0.463 85 D N 0.256 120.554 120.400 -0.171 0.000 2.177 85 D HA 0.612 5.364 4.640 0.187 0.000 0.247 85 D C -1.437 174.645 176.300 -0.363 0.000 1.063 85 D CA 0.796 54.696 54.000 -0.167 0.000 0.867 85 D CB 0.884 41.622 40.800 -0.103 0.000 1.168 85 D HN 0.344 nan 8.370 nan 0.000 0.445 86 Y N 1.310 121.514 120.300 -0.159 0.000 2.364 86 Y HA 0.387 5.046 4.550 0.182 0.000 0.340 86 Y C -0.529 175.329 175.900 -0.070 0.000 0.975 86 Y CA -0.796 57.334 58.100 0.049 0.000 1.089 86 Y CB 1.233 39.803 38.460 0.183 0.000 1.192 86 Y HN 0.239 nan 8.280 nan 0.000 0.454 87 Y N 1.409 121.972 120.300 0.437 0.000 2.499 87 Y HA 0.620 5.281 4.550 0.184 0.000 0.347 87 Y C -0.033 176.027 175.900 0.266 0.000 0.987 87 Y CA -1.525 56.766 58.100 0.317 0.000 1.044 87 Y CB 1.505 40.091 38.460 0.211 0.000 1.245 87 Y HN 0.723 nan 8.280 nan 0.000 0.461 88 c N -0.150 118.492 118.600 0.070 0.000 2.454 88 c HA 1.071 5.753 4.570 0.187 0.000 0.336 88 c C 0.309 174.359 174.090 -0.067 0.000 1.189 88 c CA -0.675 55.392 56.329 -0.437 0.000 1.877 88 c CB 0.930 42.728 42.510 -1.187 0.000 2.348 88 c HN 1.111 nan 8.230 nan 0.000 0.508 89 G N 1.736 110.446 108.800 -0.150 0.000 2.696 89 G HA2 0.670 4.741 3.960 0.187 0.000 0.295 89 G HA3 0.670 4.741 3.960 0.187 0.000 0.295 89 G C -1.630 173.075 174.900 -0.326 0.000 1.398 89 G CA -0.584 44.347 45.100 -0.282 0.000 0.920 89 G HN 1.088 nan 8.290 nan 0.000 0.492 90 Q N -1.162 118.430 119.800 -0.347 0.000 2.345 90 Q HA 0.697 5.149 4.340 0.187 0.000 0.268 90 Q C -0.160 175.742 176.000 -0.163 0.000 1.054 90 Q CA -0.680 54.992 55.803 -0.218 0.000 0.835 90 Q CB 2.128 30.763 28.738 -0.172 0.000 1.339 90 Q HN 0.631 nan 8.270 nan 0.000 0.447 91 S N 0.292 115.976 115.700 -0.026 0.000 2.941 91 S HA 0.116 4.698 4.470 0.187 0.000 0.251 91 S C 0.073 174.639 174.600 -0.057 0.000 1.029 91 S CA -0.422 57.755 58.200 -0.037 0.000 1.062 91 S CB -0.403 62.803 63.200 0.009 0.000 0.977 91 S HN 0.656 nan 8.310 nan 0.000 0.552 92 Y N 2.354 122.575 120.300 -0.133 0.000 2.286 92 Y HA 0.368 5.018 4.550 0.166 0.000 0.293 92 Y C 0.896 176.689 175.900 -0.179 0.000 1.124 92 Y CA 1.125 59.099 58.100 -0.210 0.000 1.178 92 Y CB -0.053 38.374 38.460 -0.055 0.000 1.010 92 Y HN 0.459 nan 8.280 nan 0.000 0.536 93 S N -0.765 114.895 115.700 -0.067 0.000 2.600 93 S HA 0.543 5.125 4.470 0.187 0.000 0.300 93 S C -0.925 173.613 174.600 -0.103 0.000 1.087 93 S CA -0.716 57.408 58.200 -0.127 0.000 0.965 93 S CB 1.472 64.681 63.200 0.015 0.000 1.089 93 S HN 0.185 nan 8.310 nan 0.000 0.496 94 S N 2.635 118.273 115.700 -0.104 0.000 2.489 94 S HA 0.693 5.275 4.470 0.187 0.000 0.291 94 S C -2.351 172.217 174.600 -0.054 0.000 1.151 94 S CA -1.327 56.824 58.200 -0.081 0.000 1.082 94 S CB 0.522 63.672 63.200 -0.083 0.000 1.019 94 S HN 0.713 nan 8.310 nan 0.000 0.492 95 P HA 0.344 nan 4.420 nan 0.000 0.278 95 P C -1.005 176.252 177.300 -0.072 0.000 1.258 95 P CA -0.750 62.320 63.100 -0.051 0.000 0.811 95 P CB 0.424 32.105 31.700 -0.031 0.000 1.063 96 L N 1.464 122.630 121.223 -0.095 0.000 2.456 96 L HA 0.298 4.750 4.340 0.187 0.000 0.272 96 L C 1.288 178.036 176.870 -0.203 0.000 1.189 96 L CA 1.061 55.795 54.840 -0.176 0.000 0.846 96 L CB -0.210 41.728 42.059 -0.201 0.000 1.111 96 L HN 0.656 nan 8.230 nan 0.000 0.475 97 T N -0.759 113.608 114.554 -0.312 0.000 2.896 97 T HA 0.780 5.242 4.350 0.187 0.000 0.297 97 T C -0.641 173.805 174.700 -0.424 0.000 1.108 97 T CA -0.727 61.244 62.100 -0.216 0.000 1.004 97 T CB 1.325 70.150 68.868 -0.072 0.000 1.159 97 T HN 0.068 nan 8.240 nan 0.000 0.499 98 F N -0.296 119.623 119.950 -0.052 0.000 2.593 98 F HA 0.754 5.406 4.527 0.209 0.000 0.320 98 F C 1.049 176.851 175.800 0.004 0.000 1.060 98 F CA -0.791 57.184 58.000 -0.042 0.000 0.940 98 F CB 1.786 40.736 39.000 -0.084 0.000 1.268 98 F HN 1.030 nan 8.300 nan 0.000 0.475 99 G N -0.288 108.655 108.800 0.239 0.000 2.580 99 G HA2 0.410 4.482 3.960 0.187 0.000 0.278 99 G HA3 0.410 4.482 3.960 0.187 0.000 0.278 99 G C 0.843 175.902 174.900 0.266 0.000 1.212 99 G CA -0.289 44.917 45.100 0.176 0.000 0.939 99 G HN 0.948 nan 8.290 nan 0.000 0.513 100 G N -1.424 107.490 108.800 0.190 0.000 2.848 100 G HA2 0.483 4.555 3.960 0.187 0.000 0.208 100 G HA3 0.483 4.555 3.960 0.187 0.000 0.208 100 G C 0.961 175.964 174.900 0.170 0.000 1.152 100 G CA 0.920 46.140 45.100 0.199 0.000 0.789 100 G HN 1.929 nan 8.290 nan 0.000 0.531 101 G N -1.684 107.146 108.800 0.050 0.000 2.692 101 G HA2 0.127 4.199 3.960 0.187 0.000 0.686 101 G HA3 0.127 4.199 3.960 0.187 0.000 0.686 101 G C -0.601 174.225 174.900 -0.124 0.000 1.243 101 G CA -0.366 44.535 45.100 -0.332 0.000 0.782 101 G HN 0.585 nan 8.290 nan 0.000 0.625 102 T N 1.570 116.068 114.554 -0.094 0.000 2.841 102 T HA 0.539 5.001 4.350 0.187 0.000 0.285 102 T C 0.125 174.864 174.700 0.065 0.000 0.991 102 T CA -0.575 61.549 62.100 0.040 0.000 0.966 102 T CB 1.600 70.543 68.868 0.124 0.000 0.962 102 T HN 0.728 nan 8.240 nan 0.000 0.438 103 K N 3.469 123.904 120.400 0.059 0.000 2.227 103 K HA 0.519 4.951 4.320 0.187 0.000 0.280 103 K C -0.923 175.754 176.600 0.128 0.000 1.041 103 K CA -0.787 55.553 56.287 0.087 0.000 0.905 103 K CB 0.569 33.104 32.500 0.058 0.000 1.068 103 K HN 0.337 nan 8.250 nan 0.000 0.470 104 L N 4.427 125.765 121.223 0.193 0.000 2.280 104 L HA 0.358 4.810 4.340 0.187 0.000 0.287 104 L C -0.964 175.993 176.870 0.145 0.000 1.023 104 L CA 0.214 55.155 54.840 0.170 0.000 0.819 104 L CB 1.149 43.345 42.059 0.229 0.000 1.212 104 L HN 0.691 nan 8.230 nan 0.000 0.420 105 E N 4.669 124.940 120.200 0.119 0.000 2.221 105 E HA 0.451 4.913 4.350 0.187 0.000 0.268 105 E C -1.236 175.432 176.600 0.113 0.000 0.933 105 E CA -1.071 55.406 56.400 0.129 0.000 0.809 105 E CB 2.153 31.953 29.700 0.166 0.000 1.190 105 E HN 0.418 nan 8.360 nan 0.000 0.406 106 L N 1.948 123.234 121.223 0.104 0.000 2.325 106 L HA 0.375 4.827 4.340 0.187 0.000 0.279 106 L C 0.119 177.033 176.870 0.073 0.000 1.054 106 L CA -0.263 54.611 54.840 0.057 0.000 0.804 106 L CB 1.192 43.251 42.059 0.000 0.000 1.200 106 L HN 0.454 nan 8.230 nan 0.000 0.436 107 K N 3.298 123.705 120.400 0.012 0.000 2.123 107 K HA 0.680 5.112 4.320 0.187 0.000 0.259 107 K C -0.619 175.841 176.600 -0.233 0.000 0.960 107 K CA -0.501 55.772 56.287 -0.023 0.000 0.872 107 K CB 1.794 34.321 32.500 0.045 0.000 1.079 107 K HN 0.791 nan 8.250 nan 0.000 0.440 108 R N 0.735 120.924 120.500 -0.518 0.000 2.756 108 R HA 0.535 4.987 4.340 0.187 0.000 0.273 108 R C -1.486 174.597 176.300 -0.362 0.000 1.030 108 R CA -1.077 54.762 56.100 -0.436 0.000 0.887 108 R CB 0.391 30.412 30.300 -0.465 0.000 1.274 108 R HN 0.488 nan 8.270 nan 0.000 0.461 109 A N 0.993 123.710 122.820 -0.172 0.000 2.462 109 A HA 0.226 4.658 4.320 0.187 0.000 0.243 109 A C -0.579 177.049 177.584 0.074 0.000 1.076 109 A CA -0.112 51.909 52.037 -0.026 0.000 0.773 109 A CB -0.152 18.846 19.000 -0.004 0.000 1.010 109 A HN 0.603 nan 8.150 nan 0.000 0.493 110 D N 0.555 121.071 120.400 0.195 0.000 2.443 110 D HA 0.428 5.180 4.640 0.187 0.000 0.239 110 D C 0.119 176.572 176.300 0.256 0.000 1.136 110 D CA 1.447 55.640 54.000 0.321 0.000 0.879 110 D CB 0.911 41.853 40.800 0.238 0.000 1.195 110 D HN 0.743 nan 8.370 nan 0.000 0.443 111 A N 1.143 124.164 122.820 0.334 0.000 2.408 111 A HA 0.670 5.102 4.320 0.187 0.000 0.295 111 A C -0.395 177.325 177.584 0.227 0.000 1.040 111 A CA -0.717 51.460 52.037 0.235 0.000 0.707 111 A CB 1.416 20.535 19.000 0.197 0.000 1.235 111 A HN 0.544 nan 8.150 nan 0.000 0.418 112 A N 4.052 126.957 122.820 0.142 0.000 2.425 112 A HA 0.708 5.140 4.320 0.187 0.000 0.249 112 A C -2.064 175.526 177.584 0.010 0.000 1.084 112 A CA -1.133 50.939 52.037 0.058 0.000 0.781 112 A CB -0.285 18.749 19.000 0.057 0.000 1.019 112 A HN 0.628 nan 8.150 nan 0.000 0.490 113 P HA 0.296 nan 4.420 nan 0.000 0.276 113 P C -0.547 176.724 177.300 -0.050 0.000 1.252 113 P CA -0.097 62.976 63.100 -0.045 0.000 0.802 113 P CB 0.890 32.427 31.700 -0.273 0.000 1.035 114 T N 0.656 115.195 114.554 -0.026 0.000 2.794 114 T HA 0.343 4.805 4.350 0.187 0.000 0.280 114 T C -0.009 174.657 174.700 -0.056 0.000 0.987 114 T CA -0.190 61.896 62.100 -0.024 0.000 0.993 114 T CB 0.646 69.523 68.868 0.014 0.000 0.939 114 T HN 0.330 nan 8.240 nan 0.000 0.449 115 S N 2.078 117.745 115.700 -0.054 0.000 2.472 115 S HA 0.719 5.301 4.470 0.187 0.000 0.303 115 S C -0.650 173.932 174.600 -0.030 0.000 1.099 115 S CA -0.573 57.590 58.200 -0.062 0.000 1.077 115 S CB 0.657 63.798 63.200 -0.097 0.000 1.031 115 S HN 0.626 nan 8.310 nan 0.000 0.487 116 S N 3.404 119.106 115.700 0.003 0.000 2.536 116 S HA 0.623 5.205 4.470 0.187 0.000 0.287 116 S C -1.171 173.318 174.600 -0.185 0.000 1.101 116 S CA -0.614 57.517 58.200 -0.114 0.000 0.950 116 S CB 1.395 64.560 63.200 -0.058 0.000 1.056 116 S HN 0.761 nan 8.310 nan 0.000 0.481 117 I N 2.462 122.819 120.570 -0.355 0.000 2.569 117 I HA 0.641 4.923 4.170 0.187 0.000 0.296 117 I C -1.952 173.892 176.117 -0.454 0.000 1.028 117 I CA -1.064 60.148 61.300 -0.147 0.000 1.082 117 I CB 1.091 39.177 38.000 0.143 0.000 1.264 117 I HN 0.567 nan 8.210 nan 0.000 0.429 118 F N 6.965 126.963 119.950 0.080 0.000 2.507 118 F HA 0.553 5.192 4.527 0.187 0.000 0.328 118 F C -2.326 173.362 175.800 -0.186 0.000 1.136 118 F CA -2.201 55.751 58.000 -0.079 0.000 0.930 118 F CB 1.213 40.185 39.000 -0.047 0.000 1.166 118 F HN 0.230 nan 8.300 nan 0.000 0.436 119 P HA 0.180 nan 4.420 nan 0.000 0.274 119 P C -2.443 174.735 177.300 -0.203 0.000 1.246 119 P CA -1.046 61.781 63.100 -0.456 0.000 0.795 119 P CB 0.028 31.305 31.700 -0.704 0.000 1.006 120 P HA 0.034 nan 4.420 nan 0.000 0.272 120 P C -0.399 176.789 177.300 -0.186 0.000 1.223 120 P CA -0.005 62.930 63.100 -0.276 0.000 0.784 120 P CB 0.385 31.788 31.700 -0.495 0.000 0.923 121 S N -0.027 115.589 115.700 -0.141 0.000 2.617 121 S HA 0.124 4.706 4.470 0.187 0.000 0.269 121 S C 1.520 176.070 174.600 -0.084 0.000 1.292 121 S CA 0.036 58.179 58.200 -0.095 0.000 1.010 121 S CB 0.389 63.539 63.200 -0.083 0.000 0.944 121 S HN 0.534 nan 8.310 nan 0.000 0.536 122 S N 1.211 116.880 115.700 -0.052 0.000 2.399 122 S HA -0.169 4.413 4.470 0.187 0.000 0.231 122 S C 1.309 175.887 174.600 -0.037 0.000 1.022 122 S CA 1.145 59.326 58.200 -0.033 0.000 0.983 122 S CB -0.804 62.387 63.200 -0.015 0.000 0.803 122 S HN 0.813 nan 8.310 nan 0.000 0.480 123 E N 1.549 121.723 120.200 -0.043 0.000 2.085 123 E HA -0.175 4.287 4.350 0.187 0.000 0.194 123 E C 2.263 178.835 176.600 -0.047 0.000 0.994 123 E CA 1.495 57.870 56.400 -0.041 0.000 0.801 123 E CB -0.335 29.339 29.700 -0.043 0.000 0.743 123 E HN 0.752 nan 8.360 nan 0.000 0.453 124 Q N 0.370 120.131 119.800 -0.065 0.000 2.046 124 Q HA -0.123 4.329 4.340 0.187 0.000 0.200 124 Q C 2.150 178.110 176.000 -0.066 0.000 0.975 124 Q CA 0.981 56.740 55.803 -0.073 0.000 0.836 124 Q CB -0.064 28.613 28.738 -0.101 0.000 0.896 124 Q HN 0.295 nan 8.270 nan 0.000 0.428 125 L N 0.413 121.593 121.223 -0.072 0.000 2.129 125 L HA -0.227 4.225 4.340 0.187 0.000 0.212 125 L C 2.441 179.299 176.870 -0.019 0.000 1.087 125 L CA 1.129 55.941 54.840 -0.046 0.000 0.757 125 L CB -0.418 41.625 42.059 -0.026 0.000 0.896 125 L HN 0.190 nan 8.230 nan 0.000 0.434 126 S N -0.405 115.283 115.700 -0.021 0.000 2.419 126 S HA -0.131 4.451 4.470 0.187 0.000 0.233 126 S C 2.009 176.602 174.600 -0.013 0.000 1.016 126 S CA 1.443 59.636 58.200 -0.012 0.000 0.974 126 S CB -0.177 63.015 63.200 -0.014 0.000 0.786 126 S HN 0.647 nan 8.310 nan 0.000 0.492 127 S N 0.094 115.782 115.700 -0.021 0.000 2.593 127 S HA 0.396 4.977 4.470 0.187 0.000 0.217 127 S C 1.410 176.000 174.600 -0.016 0.000 0.966 127 S CA 0.540 58.729 58.200 -0.019 0.000 0.914 127 S CB 0.126 63.310 63.200 -0.026 0.000 0.776 127 S HN 0.700 nan 8.310 nan 0.000 0.523 128 G N -0.223 108.570 108.800 -0.013 0.000 2.157 128 G HA2 -0.024 4.048 3.960 0.187 0.000 0.239 128 G HA3 -0.024 4.048 3.960 0.187 0.000 0.239 128 G C 0.265 175.159 174.900 -0.010 0.000 0.982 128 G CA -0.282 44.816 45.100 -0.004 0.000 0.650 128 G HN 1.146 nan 8.290 nan 0.000 0.527 129 G N -1.037 107.744 108.800 -0.031 0.000 2.537 129 G HA2 0.928 5.000 3.960 0.187 0.000 0.308 129 G HA3 0.928 5.000 3.960 0.187 0.000 0.308 129 G C -0.545 174.297 174.900 -0.097 0.000 1.237 129 G CA -0.099 44.972 45.100 -0.049 0.000 0.968 129 G HN 1.682 nan 8.290 nan 0.000 0.481 130 A N 0.350 123.092 122.820 -0.130 0.000 2.476 130 A HA 0.710 5.142 4.320 0.187 0.000 0.280 130 A C -0.429 177.012 177.584 -0.238 0.000 1.081 130 A CA -0.447 51.432 52.037 -0.262 0.000 0.753 130 A CB 1.327 20.082 19.000 -0.408 0.000 1.248 130 A HN 0.747 nan 8.150 nan 0.000 0.424 131 S N 1.041 116.606 115.700 -0.226 0.000 2.437 131 S HA 0.596 5.178 4.470 0.187 0.000 0.305 131 S C -0.201 174.297 174.600 -0.170 0.000 1.109 131 S CA -0.472 57.623 58.200 -0.174 0.000 1.099 131 S CB 1.388 64.516 63.200 -0.119 0.000 1.004 131 S HN 0.653 nan 8.310 nan 0.000 0.475 132 V N 4.062 123.880 119.914 -0.161 0.000 2.398 132 V HA 0.516 4.748 4.120 0.187 0.000 0.286 132 V C -0.268 175.900 176.094 0.122 0.000 1.026 132 V CA -0.642 61.648 62.300 -0.016 0.000 0.868 132 V CB 1.566 33.371 31.823 -0.029 0.000 0.982 132 V HN 0.644 nan 8.190 nan 0.000 0.443 133 V N 3.744 123.858 119.914 0.334 0.000 2.555 133 V HA 0.428 4.660 4.120 0.187 0.000 0.302 133 V C -0.273 176.196 176.094 0.625 0.000 1.038 133 V CA -0.510 62.056 62.300 0.445 0.000 0.887 133 V CB 1.887 33.872 31.823 0.270 0.000 0.991 133 V HN 1.013 nan 8.190 nan 0.000 0.434 134 c N 6.275 125.226 118.600 0.585 0.000 2.319 134 c HA 0.716 5.398 4.570 0.187 0.000 0.323 134 c C -0.745 173.557 174.090 0.353 0.000 1.277 134 c CA -0.684 55.850 56.329 0.342 0.000 1.517 134 c CB -0.015 42.489 42.510 -0.010 0.000 2.206 134 c HN 0.768 nan 8.230 nan 0.000 0.486 135 F N 7.550 127.609 119.950 0.181 0.000 2.449 135 F HA 0.686 5.325 4.527 0.186 0.000 0.342 135 F C -0.990 174.861 175.800 0.084 0.000 1.127 135 F CA -1.191 56.905 58.000 0.160 0.000 0.975 135 F CB 0.960 40.141 39.000 0.301 0.000 1.146 135 F HN 0.329 nan 8.300 nan 0.000 0.444 136 L N 6.232 127.167 121.223 -0.480 0.000 2.280 136 L HA 0.380 4.832 4.340 0.187 0.000 0.287 136 L C -0.362 176.196 176.870 -0.519 0.000 1.023 136 L CA -0.280 54.326 54.840 -0.389 0.000 0.819 136 L CB 1.011 42.879 42.059 -0.318 0.000 1.212 136 L HN 0.694 nan 8.230 nan 0.000 0.420 137 N N 1.041 119.521 118.700 -0.366 0.000 2.370 137 N HA 0.235 5.087 4.740 0.187 0.000 0.303 137 N C -0.254 175.261 175.510 0.009 0.000 1.103 137 N CA -0.374 52.510 53.050 -0.276 0.000 0.848 137 N CB 1.163 39.548 38.487 -0.170 0.000 1.235 137 N HN 0.563 nan 8.380 nan 0.000 0.496 138 S N 1.239 116.907 115.700 -0.053 0.000 3.484 138 S HA -0.209 4.373 4.470 0.187 0.000 0.384 138 S C -0.644 173.988 174.600 0.054 0.000 0.932 138 S CA 0.820 59.001 58.200 -0.031 0.000 1.293 138 S CB -1.856 61.356 63.200 0.020 0.000 0.919 138 S HN 0.540 nan 8.310 nan 0.000 0.540 139 F N -1.469 118.510 119.950 0.048 0.000 2.631 139 F HA 0.938 5.577 4.527 0.187 0.000 0.328 139 F C -0.659 175.310 175.800 0.281 0.000 1.067 139 F CA -1.779 56.247 58.000 0.043 0.000 0.969 139 F CB 1.058 39.921 39.000 -0.227 0.000 1.332 139 F HN 0.085 nan 8.300 nan 0.000 0.490 140 Y N 1.463 122.032 120.300 0.448 0.000 2.474 140 Y HA 0.469 5.130 4.550 0.186 0.000 0.326 140 Y C -3.017 173.194 175.900 0.518 0.000 1.160 140 Y CA -2.129 56.241 58.100 0.450 0.000 1.056 140 Y CB 2.248 40.873 38.460 0.274 0.000 1.330 140 Y HN 0.556 nan 8.280 nan 0.000 0.447 141 P HA 0.094 nan 4.420 nan 0.000 0.277 141 P C -0.020 177.219 177.300 -0.101 0.000 1.276 141 P CA -0.085 62.554 63.100 -0.767 0.000 0.788 141 P CB 1.292 32.629 31.700 -0.606 0.000 1.114 142 K N 0.215 120.334 120.400 -0.469 0.000 2.103 142 K HA -0.082 4.350 4.320 0.187 0.000 0.207 142 K C 1.007 177.665 176.600 0.098 0.000 1.048 142 K CA 0.841 56.858 56.287 -0.449 0.000 0.930 142 K CB -0.439 31.356 32.500 -1.175 0.000 0.716 142 K HN 0.343 nan 8.250 nan 0.000 0.444 143 S N 0.838 116.513 115.700 -0.041 0.000 2.515 143 S HA 0.164 4.746 4.470 0.187 0.000 0.285 143 S C -0.324 174.369 174.600 0.156 0.000 1.265 143 S CA -0.245 57.967 58.200 0.019 0.000 1.079 143 S CB -0.172 62.976 63.200 -0.087 0.000 0.877 143 S HN 0.319 nan 8.310 nan 0.000 0.493 144 I N 3.514 124.217 120.570 0.222 0.000 2.841 144 I HA 0.657 4.939 4.170 0.187 0.000 0.298 144 I C -1.224 174.963 176.117 0.117 0.000 1.304 144 I CA -0.622 60.751 61.300 0.120 0.000 1.019 144 I CB 1.912 39.835 38.000 -0.128 0.000 1.282 144 I HN 0.704 nan 8.210 nan 0.000 0.432 145 A N 6.392 129.224 122.820 0.021 0.000 2.343 145 A HA 0.797 5.229 4.320 0.187 0.000 0.316 145 A C -1.573 175.978 177.584 -0.054 0.000 1.104 145 A CA -0.472 51.575 52.037 0.017 0.000 0.768 145 A CB 1.612 20.619 19.000 0.013 0.000 1.213 145 A HN 0.396 nan 8.150 nan 0.000 0.456 146 V N 2.571 122.452 119.914 -0.056 0.000 2.495 146 V HA 0.513 4.745 4.120 0.187 0.000 0.298 146 V C 0.042 176.072 176.094 -0.108 0.000 1.031 146 V CA -0.599 61.617 62.300 -0.140 0.000 0.871 146 V CB 1.675 33.387 31.823 -0.185 0.000 0.988 146 V HN 0.921 nan 8.190 nan 0.000 0.432 147 K N 3.335 123.630 120.400 -0.175 0.000 2.324 147 K HA 0.517 4.949 4.320 0.187 0.000 0.253 147 K C -1.867 174.628 176.600 -0.175 0.000 0.932 147 K CA -0.611 55.624 56.287 -0.087 0.000 0.799 147 K CB 1.701 34.170 32.500 -0.052 0.000 1.154 147 K HN 0.620 nan 8.250 nan 0.000 0.425 148 W N 3.015 124.314 121.300 -0.001 0.000 2.573 148 W HA 0.428 5.200 4.660 0.186 0.000 0.326 148 W C -0.365 176.134 176.519 -0.033 0.000 1.049 148 W CA -0.585 56.761 57.345 0.002 0.000 1.220 148 W CB 1.687 31.165 29.460 0.030 0.000 1.373 148 W HN 0.269 nan 8.180 nan 0.000 0.507 149 K N 2.218 122.745 120.400 0.212 0.000 2.378 149 K HA 0.634 5.066 4.320 0.187 0.000 0.252 149 K C -1.411 175.157 176.600 -0.053 0.000 0.931 149 K CA -0.997 55.316 56.287 0.043 0.000 0.794 149 K CB 2.508 34.995 32.500 -0.023 0.000 1.181 149 K HN 0.146 nan 8.250 nan 0.000 0.425 150 V N 2.949 122.746 119.914 -0.195 0.000 2.378 150 V HA 0.119 4.351 4.120 0.187 0.000 0.288 150 V C -0.465 175.372 176.094 -0.428 0.000 1.016 150 V CA -0.677 61.341 62.300 -0.470 0.000 0.840 150 V CB 1.259 32.744 31.823 -0.563 0.000 0.994 150 V HN 0.862 nan 8.190 nan 0.000 0.431 151 D N 4.413 124.578 120.400 -0.392 0.000 2.708 151 D HA -0.187 4.565 4.640 0.187 0.000 0.236 151 D C 1.379 177.589 176.300 -0.150 0.000 1.146 151 D CA 1.959 55.828 54.000 -0.218 0.000 0.662 151 D CB -1.078 39.651 40.800 -0.119 0.000 1.059 151 D HN 1.405 nan 8.370 nan 0.000 0.428 152 G N -1.681 107.034 108.800 -0.142 0.000 2.179 152 G HA2 -0.308 3.764 3.960 0.187 0.000 0.260 152 G HA3 -0.308 3.764 3.960 0.187 0.000 0.260 152 G C 0.401 175.253 174.900 -0.080 0.000 0.977 152 G CA 0.507 45.551 45.100 -0.093 0.000 0.641 152 G HN 0.614 nan 8.290 nan 0.000 0.533 153 S N 0.742 116.379 115.700 -0.105 0.000 2.451 153 S HA 0.536 5.118 4.470 0.187 0.000 0.301 153 S C 0.266 174.831 174.600 -0.059 0.000 1.116 153 S CA -0.705 57.448 58.200 -0.079 0.000 1.093 153 S CB 1.710 64.855 63.200 -0.091 0.000 1.017 153 S HN 0.408 nan 8.310 nan 0.000 0.482 154 K N 1.800 122.186 120.400 -0.024 0.000 2.448 154 K HA 0.168 4.600 4.320 0.187 0.000 0.278 154 K C 0.035 176.645 176.600 0.017 0.000 1.009 154 K CA 0.083 56.376 56.287 0.011 0.000 0.995 154 K CB 0.315 32.824 32.500 0.015 0.000 0.917 154 K HN 0.265 nan 8.250 nan 0.000 0.481 155 R N 2.013 122.550 120.500 0.061 0.000 2.451 155 R HA 0.297 4.749 4.340 0.187 0.000 0.307 155 R C -0.557 175.796 176.300 0.087 0.000 0.965 155 R CA -0.078 56.052 56.100 0.049 0.000 0.865 155 R CB 1.348 31.663 30.300 0.024 0.000 1.174 155 R HN 0.623 nan 8.270 nan 0.000 0.455 156 A N 3.987 126.843 122.820 0.060 0.000 2.229 156 A HA 0.284 4.716 4.320 0.187 0.000 0.211 156 A C -0.095 177.519 177.584 0.050 0.000 1.193 156 A CA -0.096 51.984 52.037 0.072 0.000 0.879 156 A CB 0.025 19.061 19.000 0.060 0.000 0.911 156 A HN 0.633 nan 8.150 nan 0.000 0.492 157 N N 0.192 118.908 118.700 0.026 0.000 2.479 157 N HA 0.414 5.266 4.740 0.187 0.000 0.285 157 N C 0.745 176.250 175.510 -0.009 0.000 1.075 157 N CA 0.966 54.025 53.050 0.014 0.000 0.967 157 N CB 1.335 39.829 38.487 0.012 0.000 1.137 157 N HN 0.509 nan 8.380 nan 0.000 0.472 158 G N 0.852 109.646 108.800 -0.009 0.000 2.132 158 G HA2 -0.241 3.831 3.960 0.187 0.000 0.234 158 G HA3 -0.241 3.831 3.960 0.187 0.000 0.234 158 G C -0.198 174.666 174.900 -0.060 0.000 0.989 158 G CA 0.036 45.115 45.100 -0.034 0.000 0.676 158 G HN 0.566 nan 8.290 nan 0.000 0.522 159 T N 0.607 115.150 114.554 -0.019 0.000 2.795 159 T HA 0.740 5.202 4.350 0.187 0.000 0.282 159 T C 0.172 174.908 174.700 0.060 0.000 0.980 159 T CA 0.483 62.588 62.100 0.009 0.000 1.012 159 T CB 1.878 70.808 68.868 0.105 0.000 0.936 159 T HN 1.456 nan 8.240 nan 0.000 0.457 160 A N 3.999 126.862 122.820 0.072 0.000 2.335 160 A HA 0.722 5.154 4.320 0.187 0.000 0.304 160 A C -0.528 177.119 177.584 0.105 0.000 1.118 160 A CA -0.933 51.155 52.037 0.084 0.000 0.757 160 A CB 0.770 19.804 19.000 0.056 0.000 1.188 160 A HN 0.705 nan 8.150 nan 0.000 0.460 161 N N 0.782 119.550 118.700 0.113 0.000 2.370 161 N HA 0.717 5.569 4.740 0.187 0.000 0.303 161 N C -0.976 174.591 175.510 0.095 0.000 1.103 161 N CA -0.245 52.834 53.050 0.048 0.000 0.848 161 N CB 1.974 40.474 38.487 0.022 0.000 1.235 161 N HN 0.539 nan 8.380 nan 0.000 0.496 162 S N 0.484 116.173 115.700 -0.019 0.000 2.533 162 S HA 0.551 5.133 4.470 0.187 0.000 0.271 162 S C -1.689 172.967 174.600 0.095 0.000 1.143 162 S CA -0.732 57.575 58.200 0.179 0.000 0.891 162 S CB 0.886 64.180 63.200 0.157 0.000 1.105 162 S HN 0.420 nan 8.310 nan 0.000 0.468 163 W N 2.234 123.622 121.300 0.147 0.000 2.647 163 W HA 0.443 5.215 4.660 0.187 0.000 0.353 163 W C 0.501 177.118 176.519 0.164 0.000 1.080 163 W CA -0.720 56.730 57.345 0.174 0.000 1.208 163 W CB 1.778 31.335 29.460 0.163 0.000 1.396 163 W HN 0.789 nan 8.180 nan 0.000 0.573 164 T N -1.479 113.316 114.554 0.402 0.000 2.912 164 T HA 0.311 4.773 4.350 0.187 0.000 0.280 164 T C -0.366 174.498 174.700 0.273 0.000 0.989 164 T CA -0.598 61.660 62.100 0.263 0.000 0.995 164 T CB 1.527 70.508 68.868 0.188 0.000 1.077 164 T HN 0.175 nan 8.240 nan 0.000 0.531 165 D N 0.357 120.852 120.400 0.158 0.000 2.377 165 D HA 0.236 4.988 4.640 0.187 0.000 0.245 165 D C 0.203 176.478 176.300 -0.042 0.000 1.196 165 D CA -0.346 53.721 54.000 0.111 0.000 0.962 165 D CB 0.381 41.221 40.800 0.066 0.000 1.127 165 D HN 0.673 nan 8.370 nan 0.000 0.471 166 Q N 0.698 120.373 119.800 -0.209 0.000 2.337 166 Q HA 0.014 4.466 4.340 0.187 0.000 0.270 166 Q C -0.794 175.057 176.000 -0.248 0.000 1.002 166 Q CA -0.355 55.125 55.803 -0.539 0.000 0.888 166 Q CB 0.698 29.109 28.738 -0.544 0.000 1.222 166 Q HN 0.373 nan 8.270 nan 0.000 0.400 167 D N 1.131 121.388 120.400 -0.238 0.000 2.424 167 D HA -0.001 4.751 4.640 0.187 0.000 0.244 167 D C 0.132 176.380 176.300 -0.085 0.000 1.134 167 D CA 0.375 54.305 54.000 -0.117 0.000 0.881 167 D CB 0.894 41.637 40.800 -0.095 0.000 1.191 167 D HN 0.503 nan 8.370 nan 0.000 0.445 168 S N 2.042 117.716 115.700 -0.043 0.000 2.555 168 S HA 0.022 4.604 4.470 0.187 0.000 0.230 168 S C 1.233 175.823 174.600 -0.017 0.000 0.978 168 S CA 0.579 58.767 58.200 -0.020 0.000 0.934 168 S CB 0.173 63.373 63.200 0.000 0.000 0.766 168 S HN 0.586 nan 8.310 nan 0.000 0.533 169 A N 1.079 123.884 122.820 -0.025 0.000 1.988 169 A HA 0.202 4.634 4.320 0.187 0.000 0.201 169 A C 1.951 179.516 177.584 -0.032 0.000 1.410 169 A CA 0.676 52.702 52.037 -0.020 0.000 0.832 169 A CB -0.374 18.620 19.000 -0.011 0.000 0.981 169 A HN 0.496 nan 8.150 nan 0.000 0.492 170 S N -1.519 114.156 115.700 -0.042 0.000 2.524 170 S HA 0.201 4.783 4.470 0.187 0.000 0.215 170 S C 0.675 175.227 174.600 -0.080 0.000 0.986 170 S CA 0.981 59.151 58.200 -0.050 0.000 0.911 170 S CB -0.063 63.116 63.200 -0.034 0.000 0.805 170 S HN 0.897 nan 8.310 nan 0.000 0.501 171 S N 1.216 116.855 115.700 -0.101 0.000 3.380 171 S HA -0.159 4.423 4.470 0.187 0.000 0.300 171 S C 0.486 174.992 174.600 -0.157 0.000 1.255 171 S CA 1.108 59.223 58.200 -0.140 0.000 0.963 171 S CB -2.751 60.368 63.200 -0.136 0.000 1.106 171 S HN 1.124 nan 8.310 nan 0.000 0.629 172 T N -1.069 113.397 114.554 -0.146 0.000 2.927 172 T HA 0.734 5.196 4.350 0.187 0.000 0.281 172 T C -0.186 174.318 174.700 -0.327 0.000 0.998 172 T CA -0.598 61.440 62.100 -0.103 0.000 1.019 172 T CB 0.966 69.803 68.868 -0.052 0.000 1.061 172 T HN 0.166 nan 8.240 nan 0.000 0.518 173 Y N -0.498 119.599 120.300 -0.338 0.000 2.602 173 Y HA 0.677 5.339 4.550 0.186 0.000 0.330 173 Y C 0.647 176.069 175.900 -0.797 0.000 1.114 173 Y CA -0.833 56.983 58.100 -0.473 0.000 1.182 173 Y CB 2.329 40.506 38.460 -0.472 0.000 1.305 173 Y HN 0.784 nan 8.280 nan 0.000 0.502 174 S N 1.410 116.969 115.700 -0.235 0.000 2.564 174 S HA 0.797 5.379 4.470 0.187 0.000 0.274 174 S C -1.329 173.288 174.600 0.028 0.000 1.124 174 S CA -0.886 57.216 58.200 -0.164 0.000 0.869 174 S CB 1.946 65.141 63.200 -0.009 0.000 1.105 174 S HN 0.588 nan 8.310 nan 0.000 0.472 175 M N 0.340 119.915 119.600 -0.042 0.000 2.534 175 M HA 0.778 5.370 4.480 0.187 0.000 0.280 175 M C -1.244 175.028 176.300 -0.047 0.000 1.217 175 M CA -0.480 54.712 55.300 -0.181 0.000 0.893 175 M CB 1.958 34.083 32.600 -0.791 0.000 1.730 175 M HN 0.474 nan 8.290 nan 0.000 0.483 176 S N 0.926 116.645 115.700 0.032 0.000 2.513 176 S HA 0.859 5.441 4.470 0.187 0.000 0.299 176 S C -0.909 173.730 174.600 0.065 0.000 1.087 176 S CA -0.553 57.759 58.200 0.186 0.000 1.012 176 S CB 1.819 65.182 63.200 0.272 0.000 1.044 176 S HN 1.032 nan 8.310 nan 0.000 0.485 177 S N 1.670 117.468 115.700 0.164 0.000 2.478 177 S HA 0.661 5.243 4.470 0.187 0.000 0.312 177 S C -0.908 173.934 174.600 0.403 0.000 1.094 177 S CA -0.414 57.936 58.200 0.250 0.000 1.081 177 S CB 0.874 64.240 63.200 0.276 0.000 1.007 177 S HN 0.805 nan 8.310 nan 0.000 0.475 178 T N 5.445 120.145 114.554 0.244 0.000 2.786 178 T HA 0.438 4.900 4.350 0.187 0.000 0.283 178 T C -0.902 173.743 174.700 -0.092 0.000 0.992 178 T CA -0.414 61.750 62.100 0.106 0.000 0.954 178 T CB 0.979 69.873 68.868 0.044 0.000 0.934 178 T HN 0.546 nan 8.240 nan 0.000 0.440 179 L N 4.156 125.144 121.223 -0.390 0.000 2.272 179 L HA 0.603 5.055 4.340 0.187 0.000 0.289 179 L C -0.284 176.393 176.870 -0.322 0.000 1.032 179 L CA 0.180 54.667 54.840 -0.588 0.000 0.810 179 L CB 1.000 42.281 42.059 -1.296 0.000 1.205 179 L HN 0.542 nan 8.230 nan 0.000 0.422 180 T N 6.603 121.040 114.554 -0.195 0.000 2.779 180 T HA 0.711 5.173 4.350 0.187 0.000 0.280 180 T C -0.261 174.390 174.700 -0.081 0.000 0.987 180 T CA -0.289 61.736 62.100 -0.125 0.000 0.966 180 T CB 0.904 69.722 68.868 -0.082 0.000 0.933 180 T HN 0.500 nan 8.240 nan 0.000 0.442 181 L N 1.618 122.808 121.223 -0.056 0.000 2.277 181 L HA 0.681 5.133 4.340 0.187 0.000 0.254 181 L C 0.716 177.593 176.870 0.012 0.000 1.044 181 L CA -1.365 53.480 54.840 0.008 0.000 0.842 181 L CB 2.041 44.151 42.059 0.086 0.000 1.422 181 L HN 0.630 nan 8.230 nan 0.000 0.422 182 T N -3.467 111.115 114.554 0.047 0.000 2.874 182 T HA 0.205 4.667 4.350 0.187 0.000 0.281 182 T C 0.720 175.467 174.700 0.078 0.000 0.994 182 T CA -0.601 61.523 62.100 0.041 0.000 1.015 182 T CB 1.645 70.539 68.868 0.043 0.000 1.028 182 T HN 0.695 nan 8.240 nan 0.000 0.523 183 K N 0.221 120.659 120.400 0.063 0.000 2.057 183 K HA -0.176 4.256 4.320 0.187 0.000 0.207 183 K C 1.403 178.089 176.600 0.144 0.000 1.049 183 K CA 1.784 58.134 56.287 0.106 0.000 0.931 183 K CB -0.333 32.206 32.500 0.065 0.000 0.714 183 K HN 0.600 nan 8.250 nan 0.000 0.440 184 D N 0.638 121.093 120.400 0.091 0.000 2.123 184 D HA -0.170 4.582 4.640 0.187 0.000 0.196 184 D C 1.770 178.119 176.300 0.082 0.000 0.992 184 D CA 1.202 55.243 54.000 0.069 0.000 0.833 184 D CB -0.021 40.804 40.800 0.042 0.000 0.954 184 D HN 0.257 nan 8.370 nan 0.000 0.455 185 K N -0.658 119.814 120.400 0.119 0.000 2.057 185 K HA -0.189 4.243 4.320 0.187 0.000 0.206 185 K C 2.235 178.999 176.600 0.273 0.000 1.050 185 K CA 0.794 57.181 56.287 0.167 0.000 0.935 185 K CB -0.239 32.363 32.500 0.170 0.000 0.715 185 K HN 0.090 nan 8.250 nan 0.000 0.439 186 Y N 1.720 122.113 120.300 0.154 0.000 2.224 186 Y HA -0.155 4.507 4.550 0.187 0.000 0.289 186 Y C 1.417 177.438 175.900 0.202 0.000 1.146 186 Y CA 1.813 60.031 58.100 0.196 0.000 1.182 186 Y CB 0.053 38.537 38.460 0.039 0.000 0.983 186 Y HN 0.167 nan 8.280 nan 0.000 0.524 187 E N -0.097 120.135 120.200 0.053 0.000 2.482 187 E HA -0.107 4.355 4.350 0.187 0.000 0.196 187 E C 1.781 178.320 176.600 -0.101 0.000 1.047 187 E CA 0.516 56.877 56.400 -0.064 0.000 0.869 187 E CB -0.003 29.716 29.700 0.031 0.000 0.836 187 E HN 0.619 nan 8.360 nan 0.000 0.520 188 R N -0.092 120.322 120.500 -0.143 0.000 2.317 188 R HA 0.108 4.560 4.340 0.187 0.000 0.208 188 R C 0.362 176.349 176.300 -0.522 0.000 0.914 188 R CA 0.274 56.185 56.100 -0.314 0.000 1.060 188 R CB 0.162 30.236 30.300 -0.378 0.000 1.015 188 R HN 0.076 nan 8.270 nan 0.000 0.498 189 H N -0.357 118.681 119.070 -0.054 0.000 2.834 189 H HA 0.335 5.003 4.556 0.187 0.000 0.369 189 H C -0.121 175.144 175.328 -0.105 0.000 1.174 189 H CA -0.973 55.008 56.048 -0.112 0.000 1.165 189 H CB 2.002 31.642 29.762 -0.202 0.000 1.820 189 H HN -0.060 nan 8.280 nan 0.000 0.558 190 N N -0.275 118.415 118.700 -0.017 0.000 2.606 190 N HA 0.020 4.872 4.740 0.187 0.000 0.208 190 N C -0.204 175.261 175.510 -0.075 0.000 1.046 190 N CA 0.353 53.391 53.050 -0.019 0.000 0.891 190 N CB 0.502 38.977 38.487 -0.021 0.000 1.344 190 N HN 0.238 nan 8.380 nan 0.000 0.437 191 S N 0.756 116.315 115.700 -0.235 0.000 2.442 191 S HA 0.429 5.011 4.470 0.187 0.000 0.297 191 S C -1.117 173.128 174.600 -0.592 0.000 1.131 191 S CA -0.386 57.636 58.200 -0.297 0.000 1.092 191 S CB 0.543 63.632 63.200 -0.185 0.000 0.998 191 S HN 0.130 nan 8.310 nan 0.000 0.478 192 Y N 1.460 121.500 120.300 -0.433 0.000 2.328 192 Y HA 0.426 5.088 4.550 0.187 0.000 0.333 192 Y C 0.605 176.431 175.900 -0.122 0.000 0.958 192 Y CA -0.624 57.305 58.100 -0.284 0.000 1.167 192 Y CB 1.568 39.734 38.460 -0.490 0.000 1.151 192 Y HN 0.442 nan 8.280 nan 0.000 0.470 193 T N 2.561 117.173 114.554 0.096 0.000 2.841 193 T HA 0.326 4.788 4.350 0.187 0.000 0.283 193 T C -1.161 173.477 174.700 -0.104 0.000 1.000 193 T CA -0.582 61.527 62.100 0.015 0.000 0.977 193 T CB 1.185 70.024 68.868 -0.049 0.000 0.979 193 T HN 0.714 nan 8.240 nan 0.000 0.446 194 c N 3.991 122.413 118.600 -0.298 0.000 2.281 194 c HA 0.540 5.222 4.570 0.187 0.000 0.323 194 c C -0.229 173.636 174.090 -0.374 0.000 1.270 194 c CA -0.467 55.473 56.329 -0.649 0.000 1.559 194 c CB -0.810 41.264 42.510 -0.726 0.000 2.239 194 c HN 0.914 nan 8.230 nan 0.000 0.488 195 E N 3.923 123.916 120.200 -0.346 0.000 2.145 195 E HA 0.601 5.063 4.350 0.187 0.000 0.270 195 E C -0.628 175.843 176.600 -0.214 0.000 0.906 195 E CA -0.215 56.056 56.400 -0.216 0.000 0.761 195 E CB 1.853 31.465 29.700 -0.146 0.000 1.116 195 E HN 0.823 nan 8.360 nan 0.000 0.408 196 A N 2.711 125.421 122.820 -0.184 0.000 2.331 196 A HA 0.487 4.919 4.320 0.187 0.000 0.320 196 A C -0.382 177.132 177.584 -0.117 0.000 1.138 196 A CA -0.597 51.334 52.037 -0.175 0.000 0.790 196 A CB 1.715 20.578 19.000 -0.227 0.000 1.206 196 A HN 0.424 nan 8.150 nan 0.000 0.470 197 T N 1.344 115.846 114.554 -0.086 0.000 2.770 197 T HA 0.561 5.023 4.350 0.187 0.000 0.283 197 T C -0.939 173.758 174.700 -0.004 0.000 0.988 197 T CA -0.216 61.858 62.100 -0.044 0.000 0.957 197 T CB 0.039 68.882 68.868 -0.041 0.000 0.930 197 T HN 0.812 nan 8.240 nan 0.000 0.443 198 H N 2.587 121.588 119.070 -0.114 0.000 2.821 198 H HA 0.440 5.108 4.556 0.186 0.000 0.373 198 H C 1.136 176.428 175.328 -0.060 0.000 1.165 198 H CA -0.830 55.150 56.048 -0.112 0.000 1.154 198 H CB 1.828 31.494 29.762 -0.159 0.000 1.765 198 H HN 0.634 nan 8.280 nan 0.000 0.549 199 K N 0.256 120.351 120.400 -0.508 0.000 2.281 199 K HA -0.144 4.288 4.320 0.187 0.000 0.203 199 K C 1.218 177.746 176.600 -0.121 0.000 1.046 199 K CA 1.971 58.089 56.287 -0.281 0.000 0.938 199 K CB -0.239 32.079 32.500 -0.303 0.000 0.737 199 K HN 0.606 nan 8.250 nan 0.000 0.458 200 T N -1.567 112.978 114.554 -0.016 0.000 2.962 200 T HA -0.086 4.376 4.350 0.187 0.000 0.270 200 T C 0.929 175.670 174.700 0.069 0.000 1.088 200 T CA 0.519 62.686 62.100 0.112 0.000 1.127 200 T CB -0.378 68.650 68.868 0.268 0.000 0.883 200 T HN 0.339 nan 8.240 nan 0.000 0.493 201 S N -0.371 115.360 115.700 0.051 0.000 2.538 201 S HA 0.616 5.198 4.470 0.187 0.000 0.288 201 S C 0.809 175.410 174.600 0.002 0.000 1.108 201 S CA -0.383 57.832 58.200 0.024 0.000 0.971 201 S CB 2.107 65.320 63.200 0.023 0.000 1.041 201 S HN 0.045 nan 8.310 nan 0.000 0.483 202 S N 2.168 117.866 115.700 -0.003 0.000 2.383 202 S HA 0.008 4.590 4.470 0.187 0.000 0.227 202 S C 0.973 175.564 174.600 -0.015 0.000 1.026 202 S CA 1.131 59.324 58.200 -0.011 0.000 0.981 202 S CB -0.597 62.598 63.200 -0.009 0.000 0.818 202 S HN 1.085 nan 8.310 nan 0.000 0.472 203 S N 2.514 118.206 115.700 -0.013 0.000 2.541 203 S HA 0.594 5.176 4.470 0.187 0.000 0.283 203 S C -2.636 171.949 174.600 -0.025 0.000 1.196 203 S CA -1.525 56.663 58.200 -0.019 0.000 1.062 203 S CB 1.257 64.447 63.200 -0.018 0.000 1.009 203 S HN 0.301 nan 8.310 nan 0.000 0.502 204 P HA 0.134 nan 4.420 nan 0.000 0.269 204 P C -0.735 176.532 177.300 -0.055 0.000 1.215 204 P CA -0.407 62.664 63.100 -0.049 0.000 0.780 204 P CB 0.444 32.109 31.700 -0.059 0.000 0.898 205 V N 3.327 123.197 119.914 -0.072 0.000 2.406 205 V HA 0.176 4.408 4.120 0.187 0.000 0.272 205 V C 0.777 176.814 176.094 -0.096 0.000 1.043 205 V CA -0.438 61.816 62.300 -0.077 0.000 0.915 205 V CB 1.011 32.779 31.823 -0.091 0.000 0.988 205 V HN 0.452 nan 8.190 nan 0.000 0.466 206 V N 2.960 122.827 119.914 -0.079 0.000 2.581 206 V HA 0.807 5.039 4.120 0.187 0.000 0.303 206 V C -0.456 175.596 176.094 -0.071 0.000 1.041 206 V CA -0.731 61.517 62.300 -0.086 0.000 0.907 206 V CB 1.897 33.680 31.823 -0.068 0.000 0.994 206 V HN 0.690 nan 8.190 nan 0.000 0.442 207 K N 2.463 122.815 120.400 -0.080 0.000 2.482 207 K HA 0.737 5.169 4.320 0.187 0.000 0.251 207 K C -1.018 175.581 176.600 -0.003 0.000 0.936 207 K CA -0.140 56.123 56.287 -0.040 0.000 0.791 207 K CB 2.029 34.497 32.500 -0.055 0.000 1.213 207 K HN 1.022 nan 8.250 nan 0.000 0.428 208 S N 2.512 118.244 115.700 0.053 0.000 2.607 208 S HA 0.850 5.431 4.470 0.187 0.000 0.273 208 S C -1.736 172.990 174.600 0.210 0.000 1.148 208 S CA -0.701 57.553 58.200 0.091 0.000 0.833 208 S CB 0.801 64.008 63.200 0.011 0.000 1.130 208 S HN 0.412 nan 8.310 nan 0.000 0.470 209 F N 1.346 121.371 119.950 0.126 0.000 2.631 209 F HA 0.660 5.299 4.527 0.187 0.000 0.308 209 F C -1.086 174.813 175.800 0.164 0.000 1.097 209 F CA -0.921 57.152 58.000 0.122 0.000 0.952 209 F CB 1.262 40.335 39.000 0.121 0.000 1.307 209 F HN 0.505 nan 8.300 nan 0.000 0.450 210 N N 2.900 121.779 118.700 0.299 0.000 2.417 210 N HA 0.257 5.109 4.740 0.187 0.000 0.274 210 N C 0.674 176.373 175.510 0.315 0.000 0.987 210 N CA -0.419 52.734 53.050 0.173 0.000 0.912 210 N CB 1.937 40.487 38.487 0.105 0.000 1.177 210 N HN 1.016 nan 8.380 nan 0.000 0.490 211 R N 3.023 123.690 120.500 0.278 0.000 2.159 211 R HA -0.064 4.388 4.340 0.187 0.000 0.237 211 R C 0.074 176.474 176.300 0.166 0.000 1.131 211 R CA 1.366 57.634 56.100 0.280 0.000 0.982 211 R CB 0.087 30.449 30.300 0.102 0.000 0.868 211 R HN 0.485 nan 8.270 nan 0.000 0.453 212 N N 0.687 119.455 118.700 0.113 0.000 2.482 212 N HA -0.074 4.778 4.740 0.187 0.000 0.220 212 N C -0.311 175.248 175.510 0.082 0.000 1.255 212 N CA 0.747 53.843 53.050 0.076 0.000 0.850 212 N CB 0.312 38.828 38.487 0.048 0.000 1.127 212 N HN 0.542 nan 8.380 nan 0.000 0.475 213 E N -3.834 116.432 120.200 0.111 0.000 2.321 213 E HA 0.099 4.561 4.350 0.187 0.000 0.158 213 E C -0.545 176.115 176.600 0.100 0.000 0.877 213 E CA -0.210 56.246 56.400 0.093 0.000 1.344 213 E CB -0.568 29.183 29.700 0.086 0.000 1.630 213 E HN 0.038 nan 8.360 nan 0.000 0.669 214 C N 0.000 119.384 119.300 0.139 0.000 2.653 214 C HA 0.000 4.572 4.460 0.187 0.000 0.325 214 C CA 0.000 59.072 59.018 0.090 0.000 1.963 214 C CB 0.000 27.785 27.740 0.076 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568