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 1kcs_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 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.737 122.324 120.570 0.029 0.000 2.331 2 I HA 0.383 4.633 4.170 0.133 0.000 0.292 2 I C -0.232 175.901 176.117 0.025 0.000 0.998 2 I CA -0.842 60.478 61.300 0.032 0.000 1.267 2 I CB 1.592 39.617 38.000 0.042 0.000 1.386 2 I HN 0.115 nan 8.210 nan 0.000 0.476 3 V N 7.557 127.489 119.914 0.030 0.000 2.498 3 V HA 0.306 4.505 4.120 0.133 0.000 0.279 3 V C 0.357 176.470 176.094 0.032 0.000 1.048 3 V CA -0.340 61.980 62.300 0.033 0.000 0.967 3 V CB 1.272 33.117 31.823 0.036 0.000 0.988 3 V HN 0.588 nan 8.190 nan 0.000 0.473 4 M N 4.116 123.734 119.600 0.030 0.000 2.044 4 M HA 0.346 4.906 4.480 0.133 0.000 0.333 4 M C -0.328 175.999 176.300 0.045 0.000 1.004 4 M CA -0.149 55.165 55.300 0.023 0.000 0.954 4 M CB 1.364 33.950 32.600 -0.023 0.000 1.468 4 M HN 0.515 nan 8.290 nan 0.000 0.414 5 T N 2.941 117.528 114.554 0.056 0.000 2.845 5 T HA 0.332 4.761 4.350 0.133 0.000 0.288 5 T C -0.005 174.741 174.700 0.078 0.000 0.980 5 T CA -0.381 61.758 62.100 0.065 0.000 1.071 5 T CB 1.261 70.166 68.868 0.061 0.000 0.941 5 T HN 0.519 nan 8.240 nan 0.000 0.487 6 Q N 1.925 121.776 119.800 0.084 0.000 2.425 6 Q HA 0.303 4.723 4.340 0.133 0.000 0.254 6 Q C 0.973 177.029 176.000 0.094 0.000 1.032 6 Q CA -0.337 55.530 55.803 0.106 0.000 0.798 6 Q CB 1.389 30.194 28.738 0.111 0.000 1.210 6 Q HN 0.787 nan 8.270 nan 0.000 0.491 7 S N 3.717 119.474 115.700 0.095 0.000 2.482 7 S HA -0.078 4.471 4.470 0.133 0.000 0.226 7 S C -1.355 173.283 174.600 0.063 0.000 1.048 7 S CA 0.913 59.157 58.200 0.073 0.000 1.158 7 S CB -0.505 62.737 63.200 0.070 0.000 1.130 7 S HN 0.506 nan 8.310 nan 0.000 0.413 8 P HA 0.185 nan 4.420 nan 0.000 0.263 8 P C 0.292 177.623 177.300 0.052 0.000 1.247 8 P CA -0.100 63.030 63.100 0.050 0.000 0.876 8 P CB 0.458 32.184 31.700 0.044 0.000 0.928 9 K N 1.041 121.467 120.400 0.043 0.000 2.113 9 K HA -0.073 4.326 4.320 0.133 0.000 0.208 9 K C 0.876 177.497 176.600 0.037 0.000 1.047 9 K CA 1.238 57.548 56.287 0.038 0.000 0.928 9 K CB 0.032 32.551 32.500 0.031 0.000 0.716 9 K HN 0.409 nan 8.250 nan 0.000 0.446 10 S N -1.553 114.169 115.700 0.037 0.000 2.697 10 S HA 0.748 5.298 4.470 0.133 0.000 0.289 10 S C -1.387 173.237 174.600 0.041 0.000 1.149 10 S CA -0.724 57.501 58.200 0.041 0.000 0.850 10 S CB 1.203 64.423 63.200 0.033 0.000 1.151 10 S HN 0.186 nan 8.310 nan 0.000 0.491 11 M N 0.854 120.483 119.600 0.049 0.000 2.724 11 M HA 0.507 5.067 4.480 0.133 0.000 0.280 11 M C -1.789 174.544 176.300 0.055 0.000 1.090 11 M CA -0.261 55.063 55.300 0.041 0.000 0.838 11 M CB 1.560 34.175 32.600 0.024 0.000 1.729 11 M HN 0.859 nan 8.290 nan 0.000 0.530 12 G N 4.093 112.923 108.800 0.050 0.000 2.740 12 G HA2 0.728 4.767 3.960 0.133 0.000 0.296 12 G HA3 0.728 4.767 3.960 0.133 0.000 0.296 12 G C -1.563 173.364 174.900 0.044 0.000 1.439 12 G CA -0.443 44.698 45.100 0.069 0.000 1.066 12 G HN 0.524 nan 8.290 nan 0.000 0.527 13 M N 0.239 119.858 119.600 0.030 0.000 2.791 13 M HA 0.617 5.176 4.480 0.133 0.000 0.286 13 M C 0.006 176.305 176.300 -0.002 0.000 1.238 13 M CA -0.803 54.499 55.300 0.004 0.000 0.762 13 M CB 1.551 34.137 32.600 -0.024 0.000 1.758 13 M HN 0.423 nan 8.290 nan 0.000 0.447 14 S N 0.076 115.765 115.700 -0.020 0.000 2.664 14 S HA 0.638 5.188 4.470 0.133 0.000 0.304 14 S C -0.567 174.010 174.600 -0.038 0.000 1.099 14 S CA -0.766 57.414 58.200 -0.032 0.000 1.003 14 S CB 1.950 65.131 63.200 -0.032 0.000 1.092 14 S HN 0.410 nan 8.310 nan 0.000 0.525 15 V N 2.052 121.941 119.914 -0.041 0.000 2.485 15 V HA 0.466 4.665 4.120 0.133 0.000 0.287 15 V C 1.357 177.427 176.094 -0.041 0.000 1.022 15 V CA 1.480 63.757 62.300 -0.039 0.000 1.067 15 V CB -0.086 31.716 31.823 -0.035 0.000 0.967 15 V HN 1.285 nan 8.190 nan 0.000 0.479 16 G N 4.087 112.858 108.800 -0.048 0.000 2.307 16 G HA2 -0.156 3.883 3.960 0.133 0.000 0.210 16 G HA3 -0.156 3.883 3.960 0.133 0.000 0.210 16 G C 0.096 174.961 174.900 -0.058 0.000 1.005 16 G CA -0.105 44.965 45.100 -0.049 0.000 0.634 16 G HN 0.608 nan 8.290 nan 0.000 0.496 17 E N 0.897 121.062 120.200 -0.058 0.000 2.349 17 E HA 0.612 5.042 4.350 0.133 0.000 0.262 17 E C 0.651 177.200 176.600 -0.086 0.000 1.088 17 E CA 0.041 56.404 56.400 -0.063 0.000 0.899 17 E CB 1.280 30.950 29.700 -0.050 0.000 1.044 17 E HN 0.634 nan 8.360 nan 0.000 0.420 18 A N 1.348 124.115 122.820 -0.089 0.000 2.286 18 A HA 0.528 4.928 4.320 0.133 0.000 0.286 18 A C -0.421 177.093 177.584 -0.118 0.000 1.097 18 A CA -0.564 51.404 52.037 -0.115 0.000 0.821 18 A CB 0.616 19.554 19.000 -0.103 0.000 1.076 18 A HN 0.401 nan 8.150 nan 0.000 0.490 19 V N -1.439 118.381 119.914 -0.156 0.000 2.841 19 V HA 0.847 5.047 4.120 0.133 0.000 0.310 19 V C -0.569 175.420 176.094 -0.175 0.000 1.090 19 V CA -0.341 61.866 62.300 -0.155 0.000 0.930 19 V CB 1.578 33.289 31.823 -0.186 0.000 1.014 19 V HN 0.779 nan 8.190 nan 0.000 0.425 20 T N 6.187 120.661 114.554 -0.135 0.000 2.864 20 T HA 0.705 5.135 4.350 0.133 0.000 0.299 20 T C -0.697 173.946 174.700 -0.095 0.000 1.011 20 T CA -0.252 61.771 62.100 -0.129 0.000 0.975 20 T CB 1.052 69.870 68.868 -0.083 0.000 0.962 20 T HN 0.590 nan 8.240 nan 0.000 0.448 21 L N 3.435 124.579 121.223 -0.133 0.000 2.375 21 L HA 0.644 5.064 4.340 0.133 0.000 0.268 21 L C 0.343 177.298 176.870 0.141 0.000 1.058 21 L CA -0.548 54.290 54.840 -0.002 0.000 0.803 21 L CB 1.137 43.184 42.059 -0.019 0.000 1.212 21 L HN 0.537 nan 8.230 nan 0.000 0.451 22 N N -0.027 118.836 118.700 0.272 0.000 2.238 22 N HA 0.572 5.391 4.740 0.133 0.000 0.302 22 N C -1.755 173.981 175.510 0.377 0.000 1.072 22 N CA -0.401 52.833 53.050 0.306 0.000 0.792 22 N CB 1.647 40.233 38.487 0.165 0.000 1.425 22 N HN 0.638 nan 8.380 nan 0.000 0.478 23 c N 3.138 121.970 118.600 0.387 0.000 2.481 23 c HA 0.602 5.252 4.570 0.133 0.000 0.324 23 c C -1.136 173.102 174.090 0.246 0.000 1.170 23 c CA -0.665 55.802 56.329 0.230 0.000 1.361 23 c CB -0.315 42.207 42.510 0.020 0.000 1.977 23 c HN 0.750 nan 8.230 nan 0.000 0.459 24 K N 3.490 123.987 120.400 0.161 0.000 2.259 24 K HA 0.805 5.205 4.320 0.133 0.000 0.252 24 K C -0.634 176.040 176.600 0.124 0.000 0.936 24 K CA -0.266 56.112 56.287 0.152 0.000 0.810 24 K CB 2.038 34.596 32.500 0.097 0.000 1.143 24 K HN 0.781 nan 8.250 nan 0.000 0.427 25 A N 0.783 123.686 122.820 0.139 0.000 2.337 25 A HA 0.299 4.699 4.320 0.133 0.000 0.329 25 A C 0.876 178.499 177.584 0.065 0.000 1.146 25 A CA -0.559 51.535 52.037 0.095 0.000 0.800 25 A CB 1.044 20.118 19.000 0.124 0.000 1.220 25 A HN 0.818 nan 8.150 nan 0.000 0.472 26 S N 0.934 116.662 115.700 0.047 0.000 2.423 26 S HA -0.040 4.510 4.470 0.133 0.000 0.231 26 S C 0.532 175.152 174.600 0.033 0.000 1.014 26 S CA 1.198 59.420 58.200 0.038 0.000 0.965 26 S CB -0.459 62.761 63.200 0.034 0.000 0.785 26 S HN 0.916 nan 8.310 nan 0.000 0.495 27 E N 0.313 120.533 120.200 0.033 0.000 2.458 27 E HA 0.304 4.733 4.350 0.133 0.000 0.278 27 E C -1.137 175.461 176.600 -0.002 0.000 1.004 27 E CA -1.169 55.242 56.400 0.019 0.000 0.823 27 E CB 0.246 29.962 29.700 0.027 0.000 1.396 27 E HN 0.066 nan 8.360 nan 0.000 0.463 28 N N 0.766 119.439 118.700 -0.045 0.000 2.359 28 N HA -0.046 4.774 4.740 0.133 0.000 0.261 28 N C 0.288 175.576 175.510 -0.370 0.000 1.267 28 N CA 0.650 53.617 53.050 -0.139 0.000 0.864 28 N CB 0.766 39.166 38.487 -0.145 0.000 1.063 28 N HN 0.487 nan 8.380 nan 0.000 0.474 29 V N 1.444 121.179 119.914 -0.298 0.000 3.017 29 V HA 0.379 4.578 4.120 0.133 0.000 0.354 29 V C 1.313 177.313 176.094 -0.157 0.000 1.389 29 V CA 0.196 62.258 62.300 -0.395 0.000 1.163 29 V CB -0.180 31.608 31.823 -0.058 0.000 1.178 29 V HN 0.857 nan 8.190 nan 0.000 0.547 30 G N 2.794 111.472 108.800 -0.203 0.000 2.699 30 G HA2 -0.432 3.608 3.960 0.133 0.000 0.347 30 G HA3 -0.432 3.608 3.960 0.133 0.000 0.347 30 G C 0.898 175.864 174.900 0.110 0.000 1.225 30 G CA 2.284 47.394 45.100 0.017 0.000 0.973 30 G HN 1.726 nan 8.290 nan 0.000 0.551 31 T N -3.518 110.962 114.554 -0.124 0.000 3.337 31 T HA 0.475 4.905 4.350 0.133 0.000 0.299 31 T C 0.423 174.911 174.700 -0.352 0.000 0.998 31 T CA 0.319 62.351 62.100 -0.115 0.000 0.948 31 T CB 0.097 68.870 68.868 -0.159 0.000 1.170 31 T HN 0.533 nan 8.240 nan 0.000 0.508 32 Y N 1.626 121.928 120.300 0.003 0.000 2.976 32 Y HA 0.523 5.089 4.550 0.027 0.000 0.389 32 Y C 0.311 176.104 175.900 -0.178 0.000 1.072 32 Y CA -0.880 57.208 58.100 -0.021 0.000 1.809 32 Y CB -0.346 38.162 38.460 0.079 0.000 1.736 32 Y HN 0.116 nan 8.280 nan 0.000 0.471 33 V N 0.219 119.961 119.914 -0.288 0.000 2.472 33 V HA 0.451 4.651 4.120 0.133 0.000 0.290 33 V C 0.111 176.063 176.094 -0.236 0.000 1.037 33 V CA -0.525 61.493 62.300 -0.470 0.000 0.908 33 V CB 1.855 33.009 31.823 -1.115 0.000 0.985 33 V HN 0.272 nan 8.190 nan 0.000 0.454 34 S N 2.583 118.138 115.700 -0.242 0.000 2.568 34 S HA 0.685 5.234 4.470 0.133 0.000 0.293 34 S C -1.595 172.829 174.600 -0.294 0.000 1.089 34 S CA -0.546 57.553 58.200 -0.168 0.000 0.945 34 S CB 1.496 64.590 63.200 -0.176 0.000 1.077 34 S HN 0.618 nan 8.310 nan 0.000 0.485 35 W N 1.764 122.916 121.300 -0.246 0.000 2.702 35 W HA 0.641 5.384 4.660 0.137 0.000 0.331 35 W C -1.224 175.145 176.519 -0.251 0.000 1.049 35 W CA -0.438 56.866 57.345 -0.068 0.000 1.230 35 W CB 0.897 30.401 29.460 0.074 0.000 1.408 35 W HN 0.547 nan 8.180 nan 0.000 0.492 36 Y N 0.892 121.438 120.300 0.409 0.000 2.524 36 Y HA 0.448 5.063 4.550 0.108 0.000 0.344 36 Y C -0.100 175.923 175.900 0.206 0.000 1.012 36 Y CA -1.564 56.687 58.100 0.253 0.000 1.068 36 Y CB 1.893 40.467 38.460 0.190 0.000 1.249 36 Y HN 0.322 nan 8.280 nan 0.000 0.468 37 Q N 2.189 122.095 119.800 0.176 0.000 2.337 37 Q HA 0.404 4.824 4.340 0.133 0.000 0.266 37 Q C -1.510 174.447 176.000 -0.072 0.000 1.023 37 Q CA -0.879 54.821 55.803 -0.172 0.000 0.829 37 Q CB 1.881 30.514 28.738 -0.175 0.000 1.306 37 Q HN 0.816 nan 8.270 nan 0.000 0.449 38 Q N 4.013 123.732 119.800 -0.135 0.000 2.490 38 Q HA 0.313 4.733 4.340 0.133 0.000 0.255 38 Q C -1.342 174.632 176.000 -0.043 0.000 0.997 38 Q CA -0.436 55.353 55.803 -0.023 0.000 0.709 38 Q CB 1.100 29.893 28.738 0.091 0.000 1.255 38 Q HN 0.537 nan 8.270 nan 0.000 0.486 39 K N 2.896 123.275 120.400 -0.034 0.000 2.180 39 K HA 0.305 4.705 4.320 0.133 0.000 0.251 39 K C -2.396 174.207 176.600 0.005 0.000 1.014 39 K CA -1.675 54.605 56.287 -0.012 0.000 0.913 39 K CB 0.232 32.732 32.500 0.000 0.000 1.008 39 K HN 0.402 nan 8.250 nan 0.000 0.490 40 P HA -0.109 nan 4.420 nan 0.000 0.258 40 P C 0.203 177.511 177.300 0.013 0.000 1.172 40 P CA 1.153 64.265 63.100 0.019 0.000 0.762 40 P CB 0.149 31.862 31.700 0.021 0.000 0.764 41 G N 1.931 110.739 108.800 0.013 0.000 2.225 41 G HA2 -0.283 3.757 3.960 0.133 0.000 0.267 41 G HA3 -0.283 3.757 3.960 0.133 0.000 0.267 41 G C 0.009 174.908 174.900 -0.001 0.000 1.024 41 G CA -0.036 45.067 45.100 0.005 0.000 0.784 41 G HN 0.577 nan 8.290 nan 0.000 0.507 42 Q N -0.871 118.927 119.800 -0.004 0.000 2.496 42 Q HA 0.682 5.101 4.340 0.133 0.000 0.286 42 Q C 0.324 176.313 176.000 -0.019 0.000 1.103 42 Q CA -0.265 55.534 55.803 -0.008 0.000 0.813 42 Q CB 1.837 30.573 28.738 -0.003 0.000 1.444 42 Q HN 0.538 nan 8.270 nan 0.000 0.443 43 S N -0.160 115.526 115.700 -0.023 0.000 2.693 43 S HA 0.602 5.151 4.470 0.133 0.000 0.276 43 S C -2.518 172.063 174.600 -0.031 0.000 1.192 43 S CA -1.288 56.887 58.200 -0.042 0.000 0.994 43 S CB 0.747 63.920 63.200 -0.045 0.000 1.012 43 S HN 0.276 nan 8.310 nan 0.000 0.550 44 P HA 0.277 nan 4.420 nan 0.000 0.266 44 P C -1.285 176.057 177.300 0.071 0.000 1.195 44 P CA -0.211 62.880 63.100 -0.016 0.000 0.768 44 P CB 0.421 32.020 31.700 -0.168 0.000 0.838 45 V N 4.452 124.455 119.914 0.148 0.000 2.577 45 V HA 0.182 4.382 4.120 0.133 0.000 0.303 45 V C -0.165 176.012 176.094 0.137 0.000 1.042 45 V CA -0.893 61.474 62.300 0.113 0.000 0.872 45 V CB 1.862 33.709 31.823 0.040 0.000 0.998 45 V HN 0.373 nan 8.190 nan 0.000 0.423 46 L N 5.516 126.734 121.223 -0.009 0.000 2.477 46 L HA 0.249 4.668 4.340 0.133 0.000 0.272 46 L C 0.612 177.363 176.870 -0.198 0.000 1.157 46 L CA 0.962 55.619 54.840 -0.305 0.000 0.889 46 L CB 0.223 41.937 42.059 -0.574 0.000 1.158 46 L HN 0.631 nan 8.230 nan 0.000 0.473 47 L N 5.252 126.400 121.223 -0.124 0.000 2.347 47 L HA 0.271 4.690 4.340 0.133 0.000 0.196 47 L C 0.090 177.022 176.870 0.102 0.000 1.072 47 L CA 0.125 54.953 54.840 -0.020 0.000 0.817 47 L CB 0.070 42.108 42.059 -0.035 0.000 1.029 47 L HN 0.431 nan 8.230 nan 0.000 0.478 48 I N -0.630 120.017 120.570 0.127 0.000 2.647 48 I HA 0.321 4.570 4.170 0.133 0.000 0.295 48 I C -1.029 175.200 176.117 0.187 0.000 1.078 48 I CA -0.672 60.737 61.300 0.182 0.000 1.048 48 I CB 1.901 40.016 38.000 0.193 0.000 1.239 48 I HN 0.020 nan 8.210 nan 0.000 0.421 49 Y N 0.665 121.004 120.300 0.064 0.000 2.609 49 Y HA 0.732 5.334 4.550 0.087 0.000 0.342 49 Y C 0.650 176.579 175.900 0.048 0.000 1.058 49 Y CA -1.219 56.894 58.100 0.021 0.000 1.055 49 Y CB 1.311 39.778 38.460 0.011 0.000 1.292 49 Y HN 0.788 nan 8.280 nan 0.000 0.476 50 G N 0.684 109.465 108.800 -0.031 0.000 2.225 50 G HA2 0.046 4.085 3.960 0.133 0.000 0.267 50 G HA3 0.046 4.085 3.960 0.133 0.000 0.267 50 G C 1.007 175.831 174.900 -0.128 0.000 1.024 50 G CA 1.569 46.578 45.100 -0.152 0.000 0.784 50 G HN 2.367 nan 8.290 nan 0.000 0.507 51 A N -2.392 120.411 122.820 -0.029 0.000 3.925 51 A HA -0.099 4.301 4.320 0.133 0.000 0.247 51 A C 2.079 179.744 177.584 0.135 0.000 0.630 51 A CA 3.118 55.232 52.037 0.129 0.000 1.174 51 A CB -1.771 17.379 19.000 0.250 0.000 1.222 51 A HN 2.529 nan 8.150 nan 0.000 0.676 52 S N -1.454 114.240 115.700 -0.009 0.000 3.093 52 S HA 0.388 4.937 4.470 0.133 0.000 0.251 52 S C -0.520 174.012 174.600 -0.113 0.000 0.905 52 S CA 0.144 58.328 58.200 -0.028 0.000 1.124 52 S CB -0.206 62.985 63.200 -0.016 0.000 1.124 52 S HN 0.506 nan 8.310 nan 0.000 0.574 53 N N 2.809 121.359 118.700 -0.250 0.000 2.501 53 N HA 0.280 5.099 4.740 0.133 0.000 0.245 53 N C -0.599 174.823 175.510 -0.147 0.000 0.974 53 N CA -0.305 52.526 53.050 -0.365 0.000 0.941 53 N CB 1.534 39.409 38.487 -1.021 0.000 1.122 53 N HN 0.464 nan 8.380 nan 0.000 0.507 54 R N 2.472 122.973 120.500 0.003 0.000 2.484 54 R HA -0.003 4.417 4.340 0.133 0.000 0.293 54 R C -0.425 176.007 176.300 0.219 0.000 1.023 54 R CA -0.084 56.082 56.100 0.110 0.000 1.037 54 R CB 0.216 30.569 30.300 0.088 0.000 0.951 54 R HN 0.428 nan 8.270 nan 0.000 0.418 55 Y N 2.938 123.339 120.300 0.168 0.000 2.299 55 Y HA 0.063 4.695 4.550 0.137 0.000 0.335 55 Y C 0.132 176.090 175.900 0.098 0.000 1.287 55 Y CA 0.145 58.370 58.100 0.209 0.000 1.424 55 Y CB 0.875 39.426 38.460 0.152 0.000 1.326 55 Y HN 0.640 nan 8.280 nan 0.000 0.567 56 T N 3.510 117.479 114.554 -0.975 0.000 2.819 56 T HA 0.190 4.620 4.350 0.133 0.000 0.282 56 T C 0.822 175.357 174.700 -0.276 0.000 1.013 56 T CA 1.536 63.239 62.100 -0.662 0.000 1.159 56 T CB -0.753 67.586 68.868 -0.882 0.000 1.007 56 T HN 1.223 nan 8.240 nan 0.000 0.514 57 G N 2.492 111.217 108.800 -0.124 0.000 2.283 57 G HA2 -0.196 3.843 3.960 0.133 0.000 0.280 57 G HA3 -0.196 3.843 3.960 0.133 0.000 0.280 57 G C 0.076 174.981 174.900 0.008 0.000 1.029 57 G CA 0.044 45.122 45.100 -0.037 0.000 0.840 57 G HN 0.811 nan 8.290 nan 0.000 0.505 58 V N 1.977 121.904 119.914 0.021 0.000 2.398 58 V HA 0.507 4.707 4.120 0.133 0.000 0.286 58 V C -1.172 174.970 176.094 0.081 0.000 1.026 58 V CA -1.654 60.659 62.300 0.021 0.000 0.868 58 V CB 1.874 33.712 31.823 0.026 0.000 0.982 58 V HN 0.264 nan 8.190 nan 0.000 0.443 59 P HA 0.101 nan 4.420 nan 0.000 0.269 59 P C 0.036 177.493 177.300 0.262 0.000 1.209 59 P CA -0.089 63.137 63.100 0.211 0.000 0.776 59 P CB 0.902 32.752 31.700 0.251 0.000 0.876 60 D N 1.821 122.307 120.400 0.144 0.000 2.311 60 D HA -0.161 4.558 4.640 0.133 0.000 0.212 60 D C 1.844 178.181 176.300 0.063 0.000 0.972 60 D CA 0.997 55.055 54.000 0.096 0.000 0.887 60 D CB -0.224 40.603 40.800 0.045 0.000 0.915 60 D HN 0.589 nan 8.370 nan 0.000 0.497 61 R N 0.186 120.710 120.500 0.040 0.000 2.293 61 R HA -0.071 4.348 4.340 0.133 0.000 0.219 61 R C 0.093 176.217 176.300 -0.293 0.000 1.091 61 R CA 0.448 56.458 56.100 -0.150 0.000 1.004 61 R CB -0.403 29.753 30.300 -0.240 0.000 0.865 61 R HN -0.019 nan 8.270 nan 0.000 0.469 62 F N 1.894 121.827 119.950 -0.027 0.000 2.404 62 F HA 0.335 4.942 4.527 0.135 0.000 0.354 62 F C 0.428 176.194 175.800 -0.058 0.000 1.122 62 F CA -0.343 57.628 58.000 -0.047 0.000 1.080 62 F CB 1.877 40.875 39.000 -0.003 0.000 1.131 62 F HN 0.011 nan 8.300 nan 0.000 0.471 63 T N -0.045 114.527 114.554 0.030 0.000 2.864 63 T HA 0.916 5.345 4.350 0.133 0.000 0.299 63 T C -0.532 174.122 174.700 -0.076 0.000 1.166 63 T CA -1.025 61.068 62.100 -0.012 0.000 1.007 63 T CB 1.892 70.736 68.868 -0.041 0.000 1.219 63 T HN 0.822 nan 8.240 nan 0.000 0.506 64 G N 0.095 108.863 108.800 -0.054 0.000 2.667 64 G HA2 0.692 4.732 3.960 0.133 0.000 0.298 64 G HA3 0.692 4.732 3.960 0.133 0.000 0.298 64 G C -0.895 174.015 174.900 0.016 0.000 1.377 64 G CA -0.443 44.623 45.100 -0.056 0.000 0.964 64 G HN 1.397 nan 8.290 nan 0.000 0.493 65 S N -0.784 114.954 115.700 0.064 0.000 2.671 65 S HA 0.981 5.530 4.470 0.133 0.000 0.277 65 S C -0.005 174.666 174.600 0.119 0.000 1.165 65 S CA -0.062 58.175 58.200 0.062 0.000 0.822 65 S CB 1.753 64.952 63.200 -0.002 0.000 1.150 65 S HN 2.681 nan 8.310 nan 0.000 0.479 66 G N -0.419 108.375 108.800 -0.009 0.000 2.440 66 G HA2 0.433 4.472 3.960 0.133 0.000 0.684 66 G HA3 0.433 4.472 3.960 0.133 0.000 0.684 66 G C -0.671 173.981 174.900 -0.413 0.000 1.309 66 G CA -0.123 44.820 45.100 -0.261 0.000 0.931 66 G HN 1.901 nan 8.290 nan 0.000 0.612 67 S N -1.208 113.932 115.700 -0.932 0.000 2.580 67 S HA 0.723 5.272 4.470 0.133 0.000 0.281 67 S C 0.294 174.594 174.600 -0.500 0.000 1.129 67 S CA 1.033 58.925 58.200 -0.513 0.000 0.862 67 S CB 0.829 63.919 63.200 -0.183 0.000 1.090 67 S HN 2.744 nan 8.310 nan 0.000 0.451 68 A N 2.579 125.376 122.820 -0.037 0.000 1.852 68 A HA 0.032 4.432 4.320 0.133 0.000 0.247 68 A C 1.096 178.657 177.584 -0.038 0.000 1.259 68 A CA 2.156 54.201 52.037 0.014 0.000 0.749 68 A CB -2.276 16.696 19.000 -0.047 0.000 1.176 68 A HN 2.144 nan 8.150 nan 0.000 0.290 69 T N -1.275 113.371 114.554 0.153 0.000 7.249 69 T HA -0.190 4.240 4.350 0.133 0.000 0.292 69 T C -0.077 174.641 174.700 0.029 0.000 2.129 69 T CA 1.819 63.981 62.100 0.103 0.000 3.582 69 T CB -1.137 67.737 68.868 0.010 0.000 1.246 69 T HN 1.415 nan 8.240 nan 0.000 0.778 70 D N 0.183 120.395 120.400 -0.313 0.000 2.542 70 D HA 0.618 5.337 4.640 0.133 0.000 0.252 70 D C -1.120 174.850 176.300 -0.550 0.000 1.222 70 D CA -0.278 53.575 54.000 -0.246 0.000 0.895 70 D CB 0.469 41.168 40.800 -0.169 0.000 1.207 70 D HN 0.171 nan 8.370 nan 0.000 0.558 71 F N 0.927 120.944 119.950 0.113 0.000 2.577 71 F HA 0.659 5.283 4.527 0.162 0.000 0.318 71 F C 0.639 176.628 175.800 0.315 0.000 1.065 71 F CA -0.671 57.453 58.000 0.206 0.000 0.929 71 F CB 2.346 41.489 39.000 0.238 0.000 1.237 71 F HN 0.106 nan 8.300 nan 0.000 0.468 72 T N 0.531 115.359 114.554 0.457 0.000 2.883 72 T HA 0.688 5.118 4.350 0.133 0.000 0.301 72 T C -1.828 172.797 174.700 -0.125 0.000 1.158 72 T CA -0.831 61.402 62.100 0.222 0.000 1.007 72 T CB 1.980 70.877 68.868 0.049 0.000 1.186 72 T HN 0.681 nan 8.240 nan 0.000 0.499 73 L N 1.864 122.740 121.223 -0.577 0.000 2.381 73 L HA 0.641 5.061 4.340 0.133 0.000 0.274 73 L C -1.175 175.404 176.870 -0.483 0.000 0.988 73 L CA -0.323 53.976 54.840 -0.902 0.000 0.824 73 L CB 1.885 42.790 42.059 -1.923 0.000 1.263 73 L HN 1.022 nan 8.230 nan 0.000 0.410 74 T N 6.137 120.490 114.554 -0.334 0.000 2.807 74 T HA 0.570 4.999 4.350 0.133 0.000 0.279 74 T C 0.020 174.541 174.700 -0.299 0.000 0.993 74 T CA -0.243 61.700 62.100 -0.263 0.000 0.970 74 T CB 1.586 70.346 68.868 -0.181 0.000 0.950 74 T HN 0.430 nan 8.240 nan 0.000 0.441 75 I N 2.913 123.271 120.570 -0.353 0.000 2.388 75 I HA 0.185 4.434 4.170 0.133 0.000 0.281 75 I C 1.473 177.388 176.117 -0.337 0.000 1.046 75 I CA -0.433 60.568 61.300 -0.498 0.000 1.187 75 I CB 1.132 38.766 38.000 -0.610 0.000 1.351 75 I HN 0.635 nan 8.210 nan 0.000 0.472 76 S N 3.056 118.593 115.700 -0.271 0.000 2.426 76 S HA -0.251 4.299 4.470 0.133 0.000 0.259 76 S C 0.972 175.474 174.600 -0.162 0.000 1.096 76 S CA 1.952 60.045 58.200 -0.178 0.000 1.219 76 S CB -0.109 63.008 63.200 -0.138 0.000 1.124 76 S HN 0.713 nan 8.310 nan 0.000 0.436 77 S N 0.342 115.936 115.700 -0.177 0.000 2.594 77 S HA 0.527 5.077 4.470 0.133 0.000 0.296 77 S C -0.674 173.832 174.600 -0.156 0.000 1.124 77 S CA -0.859 57.259 58.200 -0.135 0.000 1.011 77 S CB 1.253 64.398 63.200 -0.092 0.000 1.016 77 S HN 0.109 nan 8.310 nan 0.000 0.485 78 V N 5.324 125.159 119.914 -0.132 0.000 2.775 78 V HA 0.445 4.645 4.120 0.133 0.000 0.299 78 V C -0.194 175.864 176.094 -0.060 0.000 1.062 78 V CA -0.253 61.980 62.300 -0.112 0.000 1.063 78 V CB 1.333 33.103 31.823 -0.089 0.000 0.994 78 V HN 0.808 nan 8.190 nan 0.000 0.483 79 Q N 1.829 121.613 119.800 -0.025 0.000 2.397 79 Q HA 0.548 4.968 4.340 0.133 0.000 0.275 79 Q C 0.785 176.800 176.000 0.024 0.000 1.090 79 Q CA -0.319 55.486 55.803 0.003 0.000 0.809 79 Q CB 1.956 30.709 28.738 0.024 0.000 1.362 79 Q HN 0.724 nan 8.270 nan 0.000 0.431 80 A N 1.288 124.116 122.820 0.014 0.000 2.032 80 A HA -0.247 4.153 4.320 0.133 0.000 0.221 80 A C 1.541 179.150 177.584 0.041 0.000 1.165 80 A CA 2.145 54.191 52.037 0.015 0.000 0.645 80 A CB -0.285 18.713 19.000 -0.003 0.000 0.807 80 A HN 0.813 nan 8.150 nan 0.000 0.453 81 D N 0.483 120.915 120.400 0.054 0.000 2.123 81 D HA -0.168 4.552 4.640 0.133 0.000 0.196 81 D C 0.596 176.971 176.300 0.125 0.000 0.992 81 D CA 1.447 55.495 54.000 0.079 0.000 0.833 81 D CB -0.368 40.484 40.800 0.086 0.000 0.954 81 D HN 0.445 nan 8.370 nan 0.000 0.455 82 D N 1.217 121.714 120.400 0.161 0.000 2.371 82 D HA -0.089 4.631 4.640 0.133 0.000 0.234 82 D C 0.378 176.843 176.300 0.275 0.000 1.049 82 D CA 0.182 54.343 54.000 0.269 0.000 0.907 82 D CB -0.403 40.559 40.800 0.271 0.000 0.891 82 D HN 0.402 nan 8.370 nan 0.000 0.531 83 D N 0.953 121.453 120.400 0.166 0.000 2.472 83 D HA 0.181 4.901 4.640 0.133 0.000 0.248 83 D C -0.169 176.211 176.300 0.134 0.000 1.174 83 D CA 0.459 54.546 54.000 0.144 0.000 0.883 83 D CB 0.725 41.568 40.800 0.072 0.000 1.149 83 D HN 0.112 nan 8.370 nan 0.000 0.488 84 A N 3.828 126.744 122.820 0.159 0.000 2.395 84 A HA 0.274 4.674 4.320 0.133 0.000 0.296 84 A C -1.667 175.904 177.584 -0.022 0.000 0.983 84 A CA -0.832 51.208 52.037 0.005 0.000 0.581 84 A CB 0.558 19.457 19.000 -0.169 0.000 1.426 84 A HN 0.482 nan 8.150 nan 0.000 0.503 85 D N -0.096 120.206 120.400 -0.164 0.000 2.163 85 D HA 0.651 5.370 4.640 0.133 0.000 0.248 85 D C -1.496 174.586 176.300 -0.362 0.000 1.035 85 D CA 0.697 54.612 54.000 -0.142 0.000 0.872 85 D CB 0.931 41.671 40.800 -0.100 0.000 1.183 85 D HN 0.344 nan 8.370 nan 0.000 0.445 86 Y N 1.154 121.421 120.300 -0.055 0.000 2.331 86 Y HA 0.367 4.994 4.550 0.129 0.000 0.334 86 Y C -0.526 175.401 175.900 0.045 0.000 0.960 86 Y CA -0.806 57.383 58.100 0.147 0.000 1.130 86 Y CB 0.945 39.565 38.460 0.267 0.000 1.164 86 Y HN 0.253 nan 8.280 nan 0.000 0.458 87 Y N 1.405 121.938 120.300 0.388 0.000 2.587 87 Y HA 0.690 5.319 4.550 0.131 0.000 0.337 87 Y C 0.136 176.161 175.900 0.209 0.000 1.065 87 Y CA -1.319 56.943 58.100 0.271 0.000 1.126 87 Y CB 1.636 40.208 38.460 0.187 0.000 1.279 87 Y HN 0.693 nan 8.280 nan 0.000 0.489 88 c N -0.422 118.256 118.600 0.130 0.000 2.712 88 c HA 1.041 5.691 4.570 0.133 0.000 0.308 88 c C 0.004 174.024 174.090 -0.118 0.000 1.201 88 c CA -0.673 55.453 56.329 -0.338 0.000 1.554 88 c CB 0.922 42.795 42.510 -1.062 0.000 2.117 88 c HN 1.080 nan 8.230 nan 0.000 0.480 89 G N 2.181 110.847 108.800 -0.223 0.000 2.619 89 G HA2 0.703 4.742 3.960 0.133 0.000 0.296 89 G HA3 0.703 4.742 3.960 0.133 0.000 0.296 89 G C -1.596 173.079 174.900 -0.375 0.000 1.334 89 G CA -0.618 44.231 45.100 -0.417 0.000 0.934 89 G HN 1.085 nan 8.290 nan 0.000 0.476 90 Q N -1.065 118.519 119.800 -0.359 0.000 2.333 90 Q HA 0.627 5.046 4.340 0.133 0.000 0.267 90 Q C -0.335 175.569 176.000 -0.160 0.000 1.012 90 Q CA -0.859 54.816 55.803 -0.214 0.000 0.824 90 Q CB 2.002 30.655 28.738 -0.141 0.000 1.290 90 Q HN 0.442 nan 8.270 nan 0.000 0.449 91 S N 1.169 116.844 115.700 -0.043 0.000 2.661 91 S HA 0.170 4.719 4.470 0.133 0.000 0.245 91 S C -0.215 174.356 174.600 -0.050 0.000 1.117 91 S CA -0.507 57.662 58.200 -0.052 0.000 1.091 91 S CB -0.378 62.805 63.200 -0.030 0.000 0.887 91 S HN 0.694 nan 8.310 nan 0.000 0.491 92 Y N 1.825 122.053 120.300 -0.120 0.000 2.301 92 Y HA 0.425 5.040 4.550 0.108 0.000 0.295 92 Y C 0.909 176.723 175.900 -0.142 0.000 1.126 92 Y CA 0.571 58.569 58.100 -0.170 0.000 1.154 92 Y CB -0.023 38.435 38.460 -0.004 0.000 1.075 92 Y HN 0.448 nan 8.280 nan 0.000 0.534 93 S N -0.386 115.294 115.700 -0.034 0.000 2.549 93 S HA 0.329 4.878 4.470 0.133 0.000 0.297 93 S C 1.165 175.711 174.600 -0.089 0.000 1.115 93 S CA -0.071 58.074 58.200 -0.092 0.000 1.059 93 S CB 1.016 64.255 63.200 0.065 0.000 1.046 93 S HN 0.658 nan 8.310 nan 0.000 0.506 94 S N 3.488 119.129 115.700 -0.098 0.000 2.513 94 S HA -0.169 4.381 4.470 0.133 0.000 0.311 94 S C -1.567 173.001 174.600 -0.053 0.000 1.227 94 S CA 1.601 59.757 58.200 -0.074 0.000 1.234 94 S CB -2.392 60.777 63.200 -0.053 0.000 1.244 94 S HN 0.751 nan 8.310 nan 0.000 0.445 95 P HA 0.587 nan 4.420 nan 0.000 0.270 95 P C -1.005 176.279 177.300 -0.026 0.000 1.551 95 P CA -0.668 62.419 63.100 -0.021 0.000 1.049 95 P CB 0.651 32.347 31.700 -0.007 0.000 1.397 96 L N 3.166 124.362 121.223 -0.045 0.000 2.601 96 L HA 0.138 4.558 4.340 0.133 0.000 0.277 96 L C 1.447 178.265 176.870 -0.087 0.000 1.219 96 L CA 1.296 56.074 54.840 -0.103 0.000 0.915 96 L CB -0.482 41.499 42.059 -0.129 0.000 1.160 96 L HN 0.443 nan 8.230 nan 0.000 0.494 97 T N -0.507 113.944 114.554 -0.172 0.000 2.924 97 T HA 0.801 5.231 4.350 0.133 0.000 0.291 97 T C -0.558 174.007 174.700 -0.224 0.000 1.045 97 T CA -0.782 61.286 62.100 -0.053 0.000 1.015 97 T CB 1.455 70.323 68.868 0.001 0.000 1.103 97 T HN 0.098 nan 8.240 nan 0.000 0.496 98 F N -0.224 119.696 119.950 -0.050 0.000 2.563 98 F HA 0.702 5.328 4.527 0.166 0.000 0.316 98 F C 1.058 176.863 175.800 0.009 0.000 1.076 98 F CA -0.897 57.077 58.000 -0.043 0.000 0.921 98 F CB 1.664 40.603 39.000 -0.102 0.000 1.209 98 F HN 1.027 nan 8.300 nan 0.000 0.462 99 G N 0.137 109.071 108.800 0.222 0.000 2.684 99 G HA2 0.357 4.396 3.960 0.133 0.000 0.255 99 G HA3 0.357 4.396 3.960 0.133 0.000 0.255 99 G C 1.007 176.057 174.900 0.249 0.000 1.219 99 G CA -0.153 45.047 45.100 0.166 0.000 0.901 99 G HN 0.971 nan 8.290 nan 0.000 0.548 100 G N -1.201 107.704 108.800 0.176 0.000 2.534 100 G HA2 0.453 4.493 3.960 0.133 0.000 0.217 100 G HA3 0.453 4.493 3.960 0.133 0.000 0.217 100 G C 1.025 176.037 174.900 0.187 0.000 1.128 100 G CA 0.971 46.178 45.100 0.178 0.000 0.784 100 G HN 2.030 nan 8.290 nan 0.000 0.542 101 G N -2.030 106.825 108.800 0.092 0.000 2.692 101 G HA2 0.186 4.226 3.960 0.133 0.000 0.686 101 G HA3 0.186 4.226 3.960 0.133 0.000 0.686 101 G C -0.605 174.211 174.900 -0.139 0.000 1.243 101 G CA -0.363 44.564 45.100 -0.289 0.000 0.782 101 G HN 0.683 nan 8.290 nan 0.000 0.625 102 T N 1.776 116.259 114.554 -0.117 0.000 2.881 102 T HA 0.529 4.958 4.350 0.133 0.000 0.291 102 T C 0.193 174.935 174.700 0.071 0.000 0.990 102 T CA -0.613 61.503 62.100 0.028 0.000 0.976 102 T CB 1.721 70.660 68.868 0.119 0.000 0.970 102 T HN 0.762 nan 8.240 nan 0.000 0.438 103 K N 2.932 123.368 120.400 0.059 0.000 2.174 103 K HA 0.574 4.974 4.320 0.133 0.000 0.275 103 K C -1.010 175.678 176.600 0.146 0.000 1.015 103 K CA -0.746 55.603 56.287 0.103 0.000 0.933 103 K CB 0.663 33.204 32.500 0.069 0.000 1.025 103 K HN 0.366 nan 8.250 nan 0.000 0.463 104 L N 3.226 124.574 121.223 0.209 0.000 2.333 104 L HA 0.388 4.808 4.340 0.133 0.000 0.280 104 L C -1.441 175.522 176.870 0.155 0.000 1.004 104 L CA 0.033 54.975 54.840 0.170 0.000 0.820 104 L CB 1.683 43.864 42.059 0.202 0.000 1.247 104 L HN 0.708 nan 8.230 nan 0.000 0.416 105 E N 4.828 125.103 120.200 0.126 0.000 2.210 105 E HA 0.438 4.867 4.350 0.133 0.000 0.266 105 E C -1.172 175.506 176.600 0.131 0.000 0.883 105 E CA -0.930 55.559 56.400 0.147 0.000 0.761 105 E CB 1.989 31.798 29.700 0.182 0.000 1.156 105 E HN 0.368 nan 8.360 nan 0.000 0.412 106 L N 2.582 123.876 121.223 0.117 0.000 2.436 106 L HA 0.324 4.744 4.340 0.133 0.000 0.265 106 L C 0.114 177.037 176.870 0.088 0.000 1.168 106 L CA 0.256 55.137 54.840 0.068 0.000 0.815 106 L CB 0.640 42.713 42.059 0.023 0.000 1.109 106 L HN 0.537 nan 8.230 nan 0.000 0.462 107 K N 3.011 123.414 120.400 0.004 0.000 2.270 107 K HA 0.641 5.041 4.320 0.133 0.000 0.255 107 K C -0.652 175.786 176.600 -0.270 0.000 0.936 107 K CA -0.636 55.611 56.287 -0.068 0.000 0.809 107 K CB 1.884 34.408 32.500 0.040 0.000 1.131 107 K HN 0.779 nan 8.250 nan 0.000 0.427 108 R N 1.390 121.499 120.500 -0.652 0.000 2.947 108 R HA 0.684 5.104 4.340 0.133 0.000 0.253 108 R C -1.081 174.991 176.300 -0.381 0.000 1.208 108 R CA -1.130 54.687 56.100 -0.471 0.000 1.012 108 R CB 0.676 30.712 30.300 -0.440 0.000 1.267 108 R HN 0.453 nan 8.270 nan 0.000 0.473 109 A N 0.976 123.691 122.820 -0.176 0.000 2.407 109 A HA 0.233 4.633 4.320 0.133 0.000 0.248 109 A C -0.588 177.032 177.584 0.058 0.000 1.082 109 A CA -0.404 51.611 52.037 -0.036 0.000 0.785 109 A CB -0.058 18.937 19.000 -0.007 0.000 1.020 109 A HN 0.671 nan 8.150 nan 0.000 0.489 110 D N 0.320 120.820 120.400 0.166 0.000 2.515 110 D HA 0.348 5.068 4.640 0.133 0.000 0.232 110 D C 0.123 176.575 176.300 0.253 0.000 1.157 110 D CA 1.805 55.973 54.000 0.280 0.000 0.871 110 D CB 0.509 41.419 40.800 0.183 0.000 1.200 110 D HN 0.765 nan 8.370 nan 0.000 0.466 111 A N 1.070 124.103 122.820 0.355 0.000 2.476 111 A HA 0.626 5.026 4.320 0.133 0.000 0.280 111 A C -0.347 177.424 177.584 0.311 0.000 1.081 111 A CA -0.634 51.573 52.037 0.282 0.000 0.753 111 A CB 1.134 20.291 19.000 0.262 0.000 1.248 111 A HN 0.544 nan 8.150 nan 0.000 0.424 112 A N 4.650 127.598 122.820 0.214 0.000 2.440 112 A HA 0.705 5.105 4.320 0.133 0.000 0.251 112 A C -2.011 175.627 177.584 0.090 0.000 1.089 112 A CA -0.990 51.138 52.037 0.152 0.000 0.779 112 A CB -0.247 18.818 19.000 0.108 0.000 1.022 112 A HN 0.604 nan 8.150 nan 0.000 0.492 113 P HA 0.371 nan 4.420 nan 0.000 0.278 113 P C -0.604 176.676 177.300 -0.034 0.000 1.266 113 P CA -0.222 62.895 63.100 0.029 0.000 0.807 113 P CB 1.068 32.738 31.700 -0.049 0.000 1.094 114 T N 0.543 115.076 114.554 -0.035 0.000 2.779 114 T HA 0.385 4.815 4.350 0.133 0.000 0.280 114 T C 0.103 174.749 174.700 -0.089 0.000 0.987 114 T CA -0.360 61.714 62.100 -0.043 0.000 0.966 114 T CB 0.443 69.309 68.868 -0.003 0.000 0.933 114 T HN 0.442 nan 8.240 nan 0.000 0.442 115 S N 2.509 118.161 115.700 -0.081 0.000 2.565 115 S HA 0.780 5.330 4.470 0.133 0.000 0.290 115 S C -0.325 174.253 174.600 -0.038 0.000 1.150 115 S CA -0.727 57.420 58.200 -0.088 0.000 1.058 115 S CB 1.283 64.413 63.200 -0.116 0.000 1.032 115 S HN 0.459 nan 8.310 nan 0.000 0.510 116 S N 1.817 117.516 115.700 -0.001 0.000 2.538 116 S HA 0.584 5.133 4.470 0.133 0.000 0.288 116 S C -0.878 173.568 174.600 -0.256 0.000 1.108 116 S CA -0.721 57.404 58.200 -0.126 0.000 0.971 116 S CB 1.097 64.299 63.200 0.004 0.000 1.041 116 S HN 0.806 nan 8.310 nan 0.000 0.483 117 I N 2.668 122.996 120.570 -0.404 0.000 2.562 117 I HA 0.633 4.883 4.170 0.133 0.000 0.301 117 I C -1.820 173.986 176.117 -0.518 0.000 1.003 117 I CA -1.095 60.100 61.300 -0.175 0.000 1.127 117 I CB 1.049 39.137 38.000 0.147 0.000 1.304 117 I HN 0.579 nan 8.210 nan 0.000 0.446 118 F N 6.668 126.765 119.950 0.245 0.000 2.539 118 F HA 0.490 5.096 4.527 0.133 0.000 0.328 118 F C -2.331 173.504 175.800 0.058 0.000 1.148 118 F CA -1.933 56.125 58.000 0.096 0.000 0.940 118 F CB 1.377 40.411 39.000 0.056 0.000 1.194 118 F HN 0.237 nan 8.300 nan 0.000 0.438 119 P HA 0.168 nan 4.420 nan 0.000 0.274 119 P C -2.484 174.741 177.300 -0.126 0.000 1.256 119 P CA -1.056 61.891 63.100 -0.254 0.000 0.795 119 P CB 0.066 31.387 31.700 -0.630 0.000 1.038 120 P HA 0.037 nan 4.420 nan 0.000 0.275 120 P C -0.567 176.621 177.300 -0.187 0.000 1.228 120 P CA -0.043 62.892 63.100 -0.275 0.000 0.786 120 P CB 0.341 31.718 31.700 -0.537 0.000 0.927 121 S N 0.312 115.931 115.700 -0.135 0.000 2.505 121 S HA 0.076 4.626 4.470 0.133 0.000 0.276 121 S C 1.542 176.088 174.600 -0.090 0.000 1.274 121 S CA 0.017 58.160 58.200 -0.095 0.000 1.053 121 S CB 0.102 63.254 63.200 -0.081 0.000 0.919 121 S HN 0.534 nan 8.310 nan 0.000 0.490 122 S N 1.925 117.586 115.700 -0.065 0.000 2.407 122 S HA -0.294 4.256 4.470 0.133 0.000 0.235 122 S C 1.510 176.085 174.600 -0.043 0.000 1.036 122 S CA 1.446 59.620 58.200 -0.044 0.000 1.013 122 S CB -0.769 62.417 63.200 -0.024 0.000 0.820 122 S HN 0.890 nan 8.310 nan 0.000 0.476 123 E N 0.862 121.034 120.200 -0.046 0.000 2.110 123 E HA -0.234 4.196 4.350 0.133 0.000 0.193 123 E C 2.379 178.951 176.600 -0.046 0.000 0.988 123 E CA 1.254 57.629 56.400 -0.041 0.000 0.804 123 E CB -0.226 29.448 29.700 -0.042 0.000 0.745 123 E HN 0.800 nan 8.360 nan 0.000 0.458 124 Q N 0.251 120.013 119.800 -0.063 0.000 2.049 124 Q HA -0.127 4.293 4.340 0.133 0.000 0.198 124 Q C 2.395 178.357 176.000 -0.063 0.000 0.971 124 Q CA 0.968 56.730 55.803 -0.068 0.000 0.833 124 Q CB -0.050 28.632 28.738 -0.092 0.000 0.896 124 Q HN 0.358 nan 8.270 nan 0.000 0.434 125 L N 1.212 122.391 121.223 -0.074 0.000 2.270 125 L HA -0.255 4.165 4.340 0.133 0.000 0.217 125 L C 2.697 179.554 176.870 -0.022 0.000 1.107 125 L CA 1.329 56.138 54.840 -0.051 0.000 0.772 125 L CB -0.746 41.291 42.059 -0.035 0.000 0.902 125 L HN 0.372 nan 8.230 nan 0.000 0.439 126 S N -0.304 115.382 115.700 -0.024 0.000 2.368 126 S HA -0.186 4.363 4.470 0.133 0.000 0.225 126 S C 1.928 176.520 174.600 -0.013 0.000 1.030 126 S CA 1.315 59.506 58.200 -0.015 0.000 0.999 126 S CB -0.520 62.669 63.200 -0.017 0.000 0.844 126 S HN 0.547 nan 8.310 nan 0.000 0.459 127 S N 0.211 115.899 115.700 -0.020 0.000 2.701 127 S HA 0.461 5.011 4.470 0.133 0.000 0.220 127 S C 1.384 175.976 174.600 -0.013 0.000 0.954 127 S CA 0.276 58.466 58.200 -0.017 0.000 0.936 127 S CB -0.696 62.491 63.200 -0.022 0.000 0.777 127 S HN 1.632 nan 8.310 nan 0.000 0.518 128 G N -0.225 108.569 108.800 -0.010 0.000 2.160 128 G HA2 -0.022 4.018 3.960 0.133 0.000 0.244 128 G HA3 -0.022 4.018 3.960 0.133 0.000 0.244 128 G C 0.211 175.107 174.900 -0.008 0.000 1.022 128 G CA -0.253 44.846 45.100 -0.001 0.000 0.741 128 G HN 1.194 nan 8.290 nan 0.000 0.508 129 G N -1.318 107.465 108.800 -0.029 0.000 2.519 129 G HA2 0.941 4.981 3.960 0.133 0.000 0.307 129 G HA3 0.941 4.981 3.960 0.133 0.000 0.307 129 G C -0.553 174.286 174.900 -0.102 0.000 1.266 129 G CA -0.066 45.004 45.100 -0.050 0.000 0.970 129 G HN 1.698 nan 8.290 nan 0.000 0.481 130 A N 0.746 123.480 122.820 -0.143 0.000 2.414 130 A HA 0.735 5.134 4.320 0.133 0.000 0.286 130 A C -0.416 177.006 177.584 -0.271 0.000 1.073 130 A CA -0.486 51.370 52.037 -0.301 0.000 0.727 130 A CB 1.477 20.180 19.000 -0.495 0.000 1.215 130 A HN 0.741 nan 8.150 nan 0.000 0.430 131 S N 1.250 116.804 115.700 -0.243 0.000 2.474 131 S HA 0.500 5.050 4.470 0.133 0.000 0.321 131 S C -0.336 174.174 174.600 -0.150 0.000 1.080 131 S CA -0.403 57.695 58.200 -0.170 0.000 1.106 131 S CB 1.226 64.365 63.200 -0.101 0.000 0.984 131 S HN 0.612 nan 8.310 nan 0.000 0.464 132 V N 4.951 124.770 119.914 -0.159 0.000 2.350 132 V HA 0.384 4.583 4.120 0.133 0.000 0.276 132 V C -0.198 175.976 176.094 0.133 0.000 1.028 132 V CA -0.510 61.774 62.300 -0.027 0.000 0.860 132 V CB 1.280 32.988 31.823 -0.191 0.000 0.990 132 V HN 0.637 nan 8.190 nan 0.000 0.453 133 V N 4.588 124.703 119.914 0.334 0.000 2.459 133 V HA 0.363 4.563 4.120 0.133 0.000 0.295 133 V C -0.019 176.438 176.094 0.606 0.000 1.029 133 V CA -0.521 62.045 62.300 0.443 0.000 0.874 133 V CB 1.754 33.749 31.823 0.287 0.000 0.985 133 V HN 0.958 nan 8.190 nan 0.000 0.438 134 c N 6.607 125.532 118.600 0.543 0.000 2.303 134 c HA 0.679 5.328 4.570 0.133 0.000 0.326 134 c C -0.568 173.714 174.090 0.321 0.000 1.285 134 c CA -0.672 55.843 56.329 0.310 0.000 1.675 134 c CB -0.144 42.328 42.510 -0.064 0.000 2.289 134 c HN 0.766 nan 8.230 nan 0.000 0.512 135 F N 7.790 127.838 119.950 0.163 0.000 2.427 135 F HA 0.634 5.240 4.527 0.132 0.000 0.348 135 F C -0.938 174.905 175.800 0.071 0.000 1.125 135 F CA -1.204 56.888 58.000 0.153 0.000 0.989 135 F CB 0.814 40.009 39.000 0.326 0.000 1.165 135 F HN 0.313 nan 8.300 nan 0.000 0.442 136 L N 6.422 127.377 121.223 -0.446 0.000 2.262 136 L HA 0.345 4.765 4.340 0.133 0.000 0.288 136 L C -0.124 176.375 176.870 -0.618 0.000 1.035 136 L CA -0.187 54.408 54.840 -0.408 0.000 0.820 136 L CB 0.766 42.647 42.059 -0.295 0.000 1.204 136 L HN 0.675 nan 8.230 nan 0.000 0.424 137 N N 1.224 119.568 118.700 -0.594 0.000 2.417 137 N HA 0.198 5.018 4.740 0.133 0.000 0.300 137 N C -0.335 175.113 175.510 -0.103 0.000 1.102 137 N CA -0.386 52.366 53.050 -0.498 0.000 0.886 137 N CB 1.051 39.321 38.487 -0.363 0.000 1.203 137 N HN 0.548 nan 8.380 nan 0.000 0.496 138 S N 1.493 117.102 115.700 -0.152 0.000 3.272 138 S HA -0.208 4.341 4.470 0.133 0.000 0.355 138 S C -0.793 173.804 174.600 -0.006 0.000 0.875 138 S CA 0.792 58.925 58.200 -0.111 0.000 1.357 138 S CB -1.659 61.530 63.200 -0.018 0.000 1.069 138 S HN 0.528 nan 8.310 nan 0.000 0.561 139 F N -0.431 119.549 119.950 0.050 0.000 2.629 139 F HA 0.914 5.520 4.527 0.133 0.000 0.316 139 F C -0.863 175.095 175.800 0.263 0.000 1.081 139 F CA -1.798 56.238 58.000 0.060 0.000 0.954 139 F CB 1.125 40.014 39.000 -0.184 0.000 1.337 139 F HN 0.145 nan 8.300 nan 0.000 0.474 140 Y N 2.136 122.710 120.300 0.458 0.000 2.480 140 Y HA 0.575 5.204 4.550 0.132 0.000 0.329 140 Y C -3.055 173.127 175.900 0.470 0.000 1.127 140 Y CA -2.235 56.126 58.100 0.434 0.000 1.037 140 Y CB 2.543 41.168 38.460 0.276 0.000 1.320 140 Y HN 0.556 nan 8.280 nan 0.000 0.446 141 P HA 0.127 nan 4.420 nan 0.000 0.279 141 P C -0.009 177.211 177.300 -0.133 0.000 1.282 141 P CA -0.160 62.443 63.100 -0.827 0.000 0.788 141 P CB 1.404 32.674 31.700 -0.717 0.000 1.139 142 K N 0.158 120.237 120.400 -0.535 0.000 2.152 142 K HA -0.054 4.346 4.320 0.133 0.000 0.206 142 K C 0.726 177.370 176.600 0.075 0.000 1.048 142 K CA 0.897 56.925 56.287 -0.433 0.000 0.933 142 K CB -0.523 31.345 32.500 -1.053 0.000 0.721 142 K HN 0.573 nan 8.250 nan 0.000 0.447 143 S N 0.829 116.506 115.700 -0.038 0.000 2.546 143 S HA 0.161 4.711 4.470 0.133 0.000 0.290 143 S C -0.032 174.685 174.600 0.195 0.000 1.290 143 S CA -0.303 57.916 58.200 0.032 0.000 1.069 143 S CB 0.461 63.626 63.200 -0.058 0.000 0.846 143 S HN 0.313 nan 8.310 nan 0.000 0.495 144 I N 1.515 122.199 120.570 0.190 0.000 2.744 144 I HA 0.473 4.722 4.170 0.133 0.000 0.285 144 I C -1.067 175.103 176.117 0.089 0.000 1.530 144 I CA -0.463 60.888 61.300 0.084 0.000 1.064 144 I CB 1.350 39.206 38.000 -0.241 0.000 1.429 144 I HN 0.962 nan 8.210 nan 0.000 0.425 145 A N 6.929 129.753 122.820 0.007 0.000 2.304 145 A HA 0.827 5.226 4.320 0.133 0.000 0.323 145 A C -1.314 176.223 177.584 -0.079 0.000 1.195 145 A CA -0.454 51.584 52.037 0.002 0.000 0.826 145 A CB 1.533 20.535 19.000 0.002 0.000 1.184 145 A HN 0.389 nan 8.150 nan 0.000 0.496 146 V N 3.120 122.980 119.914 -0.090 0.000 2.448 146 V HA 0.436 4.635 4.120 0.133 0.000 0.295 146 V C 0.121 176.114 176.094 -0.168 0.000 1.025 146 V CA -0.583 61.599 62.300 -0.196 0.000 0.859 146 V CB 1.543 33.201 31.823 -0.276 0.000 0.988 146 V HN 0.927 nan 8.190 nan 0.000 0.431 147 K N 3.699 123.977 120.400 -0.204 0.000 2.207 147 K HA 0.484 4.883 4.320 0.133 0.000 0.255 147 K C -1.724 174.773 176.600 -0.171 0.000 0.941 147 K CA -0.643 55.579 56.287 -0.108 0.000 0.825 147 K CB 1.674 34.138 32.500 -0.061 0.000 1.119 147 K HN 0.645 nan 8.250 nan 0.000 0.430 148 W N 3.258 124.551 121.300 -0.011 0.000 2.529 148 W HA 0.377 5.116 4.660 0.132 0.000 0.321 148 W C -0.260 176.238 176.519 -0.036 0.000 1.047 148 W CA -0.747 56.593 57.345 -0.010 0.000 1.216 148 W CB 1.686 31.156 29.460 0.016 0.000 1.357 148 W HN 0.283 nan 8.180 nan 0.000 0.489 149 K N 2.385 122.960 120.400 0.293 0.000 2.259 149 K HA 0.630 5.030 4.320 0.133 0.000 0.252 149 K C -1.194 175.400 176.600 -0.010 0.000 0.936 149 K CA -0.969 55.371 56.287 0.088 0.000 0.810 149 K CB 2.372 34.881 32.500 0.015 0.000 1.143 149 K HN 0.145 nan 8.250 nan 0.000 0.427 150 V N 3.535 123.346 119.914 -0.171 0.000 2.327 150 V HA 0.128 4.327 4.120 0.133 0.000 0.272 150 V C -0.498 175.350 176.094 -0.410 0.000 1.019 150 V CA -0.526 61.509 62.300 -0.442 0.000 0.814 150 V CB 0.786 32.281 31.823 -0.547 0.000 1.040 150 V HN 0.934 nan 8.190 nan 0.000 0.440 151 D N 3.700 123.899 120.400 -0.335 0.000 3.051 151 D HA -0.167 4.552 4.640 0.133 0.000 0.218 151 D C 1.286 177.508 176.300 -0.130 0.000 1.129 151 D CA 1.605 55.484 54.000 -0.202 0.000 0.868 151 D CB -1.128 39.577 40.800 -0.158 0.000 1.100 151 D HN 1.271 nan 8.370 nan 0.000 0.429 152 G N -1.150 107.579 108.800 -0.119 0.000 2.195 152 G HA2 -0.280 3.760 3.960 0.133 0.000 0.246 152 G HA3 -0.280 3.760 3.960 0.133 0.000 0.246 152 G C 0.288 175.149 174.900 -0.065 0.000 0.984 152 G CA 0.493 45.548 45.100 -0.075 0.000 0.633 152 G HN 0.545 nan 8.290 nan 0.000 0.525 153 S N 0.913 116.560 115.700 -0.088 0.000 2.475 153 S HA 0.566 5.115 4.470 0.133 0.000 0.298 153 S C 0.313 174.881 174.600 -0.054 0.000 1.119 153 S CA -0.721 57.438 58.200 -0.068 0.000 1.085 153 S CB 1.879 65.030 63.200 -0.081 0.000 1.028 153 S HN 0.435 nan 8.310 nan 0.000 0.489 154 K N 1.434 121.821 120.400 -0.022 0.000 2.518 154 K HA 0.089 4.489 4.320 0.133 0.000 0.276 154 K C 0.167 176.773 176.600 0.010 0.000 0.974 154 K CA 0.422 56.715 56.287 0.010 0.000 0.986 154 K CB 0.271 32.780 32.500 0.015 0.000 0.901 154 K HN 0.396 nan 8.250 nan 0.000 0.497 155 R N 1.627 122.161 120.500 0.056 0.000 2.680 155 R HA 0.216 4.635 4.340 0.133 0.000 0.278 155 R C -0.404 175.951 176.300 0.092 0.000 1.582 155 R CA 0.023 56.151 56.100 0.045 0.000 1.177 155 R CB 0.802 31.111 30.300 0.015 0.000 1.232 155 R HN 0.662 nan 8.270 nan 0.000 0.528 156 A N 3.242 126.103 122.820 0.069 0.000 2.275 156 A HA 0.203 4.602 4.320 0.133 0.000 0.212 156 A C 0.216 177.842 177.584 0.070 0.000 1.201 156 A CA 0.037 52.125 52.037 0.084 0.000 0.843 156 A CB -0.058 18.980 19.000 0.063 0.000 0.873 156 A HN 0.589 nan 8.150 nan 0.000 0.492 157 N N -0.598 118.129 118.700 0.046 0.000 2.495 157 N HA 0.393 5.213 4.740 0.133 0.000 0.280 157 N C 0.853 176.375 175.510 0.020 0.000 1.168 157 N CA 0.812 53.882 53.050 0.034 0.000 0.978 157 N CB 1.164 39.665 38.487 0.024 0.000 1.191 157 N HN 0.359 nan 8.380 nan 0.000 0.497 158 G N 0.217 109.028 108.800 0.019 0.000 2.225 158 G HA2 -0.251 3.788 3.960 0.133 0.000 0.267 158 G HA3 -0.251 3.788 3.960 0.133 0.000 0.267 158 G C 0.109 175.007 174.900 -0.003 0.000 1.024 158 G CA 1.109 46.210 45.100 0.003 0.000 0.784 158 G HN 0.735 nan 8.290 nan 0.000 0.507 159 T N -1.147 113.435 114.554 0.046 0.000 2.809 159 T HA 0.778 5.207 4.350 0.133 0.000 0.284 159 T C 0.023 174.798 174.700 0.125 0.000 0.992 159 T CA 0.603 62.760 62.100 0.096 0.000 0.957 159 T CB 1.350 70.345 68.868 0.212 0.000 0.942 159 T HN 1.601 nan 8.240 nan 0.000 0.439 160 A N 4.813 127.707 122.820 0.123 0.000 2.318 160 A HA 0.812 5.212 4.320 0.133 0.000 0.324 160 A C -0.457 177.213 177.584 0.144 0.000 1.170 160 A CA -0.814 51.297 52.037 0.122 0.000 0.810 160 A CB 0.710 19.764 19.000 0.091 0.000 1.198 160 A HN 0.814 nan 8.150 nan 0.000 0.484 161 N N 0.350 119.141 118.700 0.152 0.000 2.269 161 N HA 0.761 5.581 4.740 0.133 0.000 0.304 161 N C -1.040 174.563 175.510 0.154 0.000 1.072 161 N CA -0.269 52.845 53.050 0.107 0.000 0.802 161 N CB 2.021 40.573 38.487 0.108 0.000 1.348 161 N HN 0.526 nan 8.380 nan 0.000 0.484 162 S N 0.103 115.823 115.700 0.033 0.000 2.537 162 S HA 0.564 5.114 4.470 0.133 0.000 0.270 162 S C -1.682 172.979 174.600 0.101 0.000 1.142 162 S CA -0.694 57.632 58.200 0.209 0.000 0.870 162 S CB 0.725 64.032 63.200 0.177 0.000 1.112 162 S HN 0.392 nan 8.310 nan 0.000 0.466 163 W N 2.110 123.497 121.300 0.145 0.000 2.576 163 W HA 0.402 5.142 4.660 0.133 0.000 0.360 163 W C 0.869 177.482 176.519 0.157 0.000 1.109 163 W CA -0.685 56.765 57.345 0.175 0.000 1.237 163 W CB 1.683 31.252 29.460 0.182 0.000 1.369 163 W HN 0.834 nan 8.180 nan 0.000 0.609 164 T N -1.784 112.992 114.554 0.369 0.000 2.891 164 T HA 0.176 4.606 4.350 0.133 0.000 0.294 164 T C -0.094 174.733 174.700 0.211 0.000 1.065 164 T CA -0.244 61.989 62.100 0.223 0.000 0.936 164 T CB 0.579 69.529 68.868 0.137 0.000 1.415 164 T HN 0.282 nan 8.240 nan 0.000 0.572 165 D N -0.263 120.191 120.400 0.090 0.000 2.894 165 D HA 0.254 4.974 4.640 0.133 0.000 0.273 165 D C 0.017 176.262 176.300 -0.092 0.000 1.328 165 D CA -0.483 53.543 54.000 0.043 0.000 0.845 165 D CB -0.546 40.281 40.800 0.045 0.000 1.072 165 D HN 0.803 nan 8.370 nan 0.000 0.484 166 Q N 0.450 120.066 119.800 -0.306 0.000 3.202 166 Q HA -0.246 4.174 4.340 0.133 0.000 0.028 166 Q C -0.941 174.911 176.000 -0.247 0.000 1.692 166 Q CA 0.304 55.768 55.803 -0.565 0.000 0.253 166 Q CB 0.094 28.454 28.738 -0.630 0.000 0.583 166 Q HN 0.404 nan 8.270 nan 0.000 0.322 167 D N 1.224 121.499 120.400 -0.209 0.000 2.399 167 D HA 0.159 4.879 4.640 0.133 0.000 0.241 167 D C 0.387 176.646 176.300 -0.067 0.000 1.133 167 D CA 0.766 54.707 54.000 -0.099 0.000 0.890 167 D CB 0.850 41.606 40.800 -0.074 0.000 1.201 167 D HN 0.468 nan 8.370 nan 0.000 0.432 168 S N 1.168 116.849 115.700 -0.032 0.000 2.593 168 S HA 0.184 4.734 4.470 0.133 0.000 0.217 168 S C 1.049 175.647 174.600 -0.003 0.000 0.966 168 S CA 0.195 58.391 58.200 -0.008 0.000 0.914 168 S CB 0.533 63.737 63.200 0.007 0.000 0.776 168 S HN 0.520 nan 8.310 nan 0.000 0.523 169 A N 1.739 124.552 122.820 -0.012 0.000 2.011 169 A HA 0.242 4.642 4.320 0.133 0.000 0.204 169 A C 1.875 179.449 177.584 -0.016 0.000 1.520 169 A CA 0.661 52.694 52.037 -0.007 0.000 0.819 169 A CB -0.438 18.561 19.000 -0.003 0.000 1.087 169 A HN 0.482 nan 8.150 nan 0.000 0.526 170 S N -1.330 114.355 115.700 -0.024 0.000 2.539 170 S HA 0.244 4.794 4.470 0.133 0.000 0.221 170 S C 0.619 175.192 174.600 -0.044 0.000 0.987 170 S CA 0.939 59.122 58.200 -0.027 0.000 0.929 170 S CB 0.027 63.219 63.200 -0.014 0.000 0.832 170 S HN 0.967 nan 8.310 nan 0.000 0.492 171 S N 1.189 116.854 115.700 -0.058 0.000 3.270 171 S HA -0.193 4.356 4.470 0.133 0.000 0.293 171 S C 0.638 175.208 174.600 -0.049 0.000 1.278 171 S CA 1.270 59.425 58.200 -0.074 0.000 1.038 171 S CB -2.858 60.303 63.200 -0.066 0.000 1.218 171 S HN 1.111 nan 8.310 nan 0.000 0.659 172 T N -0.930 113.596 114.554 -0.047 0.000 2.816 172 T HA 0.648 5.078 4.350 0.133 0.000 0.282 172 T C 0.080 174.649 174.700 -0.218 0.000 0.993 172 T CA -0.412 61.693 62.100 0.009 0.000 0.994 172 T CB 0.649 69.510 68.868 -0.012 0.000 1.025 172 T HN 0.192 nan 8.240 nan 0.000 0.529 173 Y N -0.670 119.425 120.300 -0.342 0.000 2.654 173 Y HA 0.683 5.312 4.550 0.132 0.000 0.327 173 Y C 0.718 176.137 175.900 -0.802 0.000 1.122 173 Y CA -0.996 56.830 58.100 -0.455 0.000 1.227 173 Y CB 2.071 40.308 38.460 -0.371 0.000 1.370 173 Y HN 0.821 nan 8.280 nan 0.000 0.528 174 S N 1.065 116.589 115.700 -0.293 0.000 2.584 174 S HA 0.651 5.200 4.470 0.133 0.000 0.280 174 S C -1.403 173.194 174.600 -0.004 0.000 1.162 174 S CA -0.738 57.329 58.200 -0.222 0.000 0.951 174 S CB 0.214 63.393 63.200 -0.034 0.000 1.108 174 S HN 0.617 nan 8.310 nan 0.000 0.464 175 M N 2.391 121.962 119.600 -0.048 0.000 2.691 175 M HA 0.930 5.489 4.480 0.133 0.000 0.293 175 M C -0.827 175.445 176.300 -0.047 0.000 1.259 175 M CA -0.497 54.658 55.300 -0.240 0.000 0.827 175 M CB 1.950 33.878 32.600 -1.121 0.000 1.753 175 M HN 0.420 nan 8.290 nan 0.000 0.465 176 S N -0.229 115.447 115.700 -0.040 0.000 2.541 176 S HA 0.789 5.339 4.470 0.133 0.000 0.280 176 S C -1.062 173.560 174.600 0.037 0.000 1.112 176 S CA -0.681 57.591 58.200 0.120 0.000 0.925 176 S CB 1.669 65.002 63.200 0.222 0.000 1.067 176 S HN 0.867 nan 8.310 nan 0.000 0.479 177 S N 1.523 117.294 115.700 0.119 0.000 2.474 177 S HA 0.612 5.162 4.470 0.133 0.000 0.321 177 S C -0.795 174.061 174.600 0.427 0.000 1.080 177 S CA -0.401 57.927 58.200 0.213 0.000 1.106 177 S CB 0.568 63.828 63.200 0.101 0.000 0.984 177 S HN 0.764 nan 8.310 nan 0.000 0.464 178 T N 5.664 120.405 114.554 0.311 0.000 2.770 178 T HA 0.368 4.798 4.350 0.133 0.000 0.297 178 T C -0.642 174.109 174.700 0.085 0.000 0.997 178 T CA -0.348 61.878 62.100 0.211 0.000 0.949 178 T CB 0.558 69.490 68.868 0.107 0.000 0.941 178 T HN 0.452 nan 8.240 nan 0.000 0.457 179 L N 4.370 125.514 121.223 -0.132 0.000 2.276 179 L HA 0.541 4.961 4.340 0.133 0.000 0.286 179 L C -0.060 176.659 176.870 -0.251 0.000 1.061 179 L CA 0.275 54.858 54.840 -0.428 0.000 0.807 179 L CB 1.050 42.382 42.059 -1.211 0.000 1.177 179 L HN 0.516 nan 8.230 nan 0.000 0.429 180 T N 6.479 120.940 114.554 -0.156 0.000 2.809 180 T HA 0.659 5.089 4.350 0.133 0.000 0.284 180 T C -0.181 174.478 174.700 -0.068 0.000 0.992 180 T CA -0.339 61.699 62.100 -0.103 0.000 0.957 180 T CB 0.775 69.608 68.868 -0.058 0.000 0.942 180 T HN 0.452 nan 8.240 nan 0.000 0.439 181 L N 1.687 122.878 121.223 -0.053 0.000 2.171 181 L HA 0.768 5.187 4.340 0.133 0.000 0.253 181 L C 0.653 177.534 176.870 0.019 0.000 1.054 181 L CA -1.368 53.483 54.840 0.019 0.000 0.927 181 L CB 1.473 43.599 42.059 0.112 0.000 1.513 181 L HN 0.583 nan 8.230 nan 0.000 0.471 182 T N -3.863 110.728 114.554 0.062 0.000 2.952 182 T HA 0.264 4.693 4.350 0.133 0.000 0.286 182 T C 0.556 175.310 174.700 0.090 0.000 1.024 182 T CA -0.773 61.356 62.100 0.049 0.000 1.029 182 T CB 2.168 71.062 68.868 0.045 0.000 1.094 182 T HN 0.649 nan 8.240 nan 0.000 0.515 183 K N 0.164 120.606 120.400 0.069 0.000 2.103 183 K HA -0.185 4.215 4.320 0.133 0.000 0.207 183 K C 1.237 177.917 176.600 0.135 0.000 1.048 183 K CA 1.817 58.171 56.287 0.111 0.000 0.930 183 K CB -0.264 32.274 32.500 0.064 0.000 0.716 183 K HN 0.584 nan 8.250 nan 0.000 0.444 184 D N 0.629 121.078 120.400 0.081 0.000 2.097 184 D HA -0.122 4.598 4.640 0.133 0.000 0.197 184 D C 1.848 178.175 176.300 0.046 0.000 0.984 184 D CA 0.970 55.000 54.000 0.050 0.000 0.826 184 D CB 0.045 40.861 40.800 0.027 0.000 0.973 184 D HN 0.177 nan 8.370 nan 0.000 0.460 185 K N 0.147 120.599 120.400 0.085 0.000 1.991 185 K HA -0.186 4.213 4.320 0.133 0.000 0.212 185 K C 2.277 178.997 176.600 0.201 0.000 1.049 185 K CA 0.887 57.245 56.287 0.118 0.000 0.932 185 K CB -0.763 31.834 32.500 0.162 0.000 0.717 185 K HN 0.251 nan 8.250 nan 0.000 0.441 186 Y N 2.384 122.771 120.300 0.146 0.000 2.256 186 Y HA -0.193 4.437 4.550 0.133 0.000 0.288 186 Y C 1.777 177.816 175.900 0.231 0.000 1.155 186 Y CA 1.605 59.842 58.100 0.227 0.000 1.203 186 Y CB -0.084 38.404 38.460 0.048 0.000 0.980 186 Y HN 0.175 nan 8.280 nan 0.000 0.530 187 E N -0.026 120.190 120.200 0.027 0.000 2.358 187 E HA -0.118 4.312 4.350 0.133 0.000 0.195 187 E C 1.753 178.273 176.600 -0.133 0.000 1.010 187 E CA 0.674 57.028 56.400 -0.076 0.000 0.856 187 E CB -0.011 29.698 29.700 0.016 0.000 0.795 187 E HN 0.648 nan 8.360 nan 0.000 0.504 188 R N 0.131 120.496 120.500 -0.225 0.000 2.310 188 R HA 0.106 4.526 4.340 0.133 0.000 0.202 188 R C 0.144 176.110 176.300 -0.558 0.000 0.933 188 R CA 0.263 56.137 56.100 -0.377 0.000 1.054 188 R CB 0.097 30.139 30.300 -0.430 0.000 0.985 188 R HN 0.052 nan 8.270 nan 0.000 0.489 189 H N 0.097 119.113 119.070 -0.089 0.000 2.637 189 H HA 0.200 4.835 4.556 0.133 0.000 0.363 189 H C -0.265 174.956 175.328 -0.178 0.000 1.131 189 H CA -0.973 54.961 56.048 -0.191 0.000 1.183 189 H CB 1.974 31.521 29.762 -0.358 0.000 1.637 189 H HN -0.004 nan 8.280 nan 0.000 0.531 190 N N 1.235 119.901 118.700 -0.056 0.000 2.436 190 N HA -0.083 4.737 4.740 0.133 0.000 0.178 190 N C 0.158 175.666 175.510 -0.003 0.000 1.026 190 N CA 0.307 53.353 53.050 -0.006 0.000 0.880 190 N CB 0.725 39.212 38.487 0.000 0.000 1.061 190 N HN 0.383 nan 8.380 nan 0.000 0.434 191 S N -0.174 115.432 115.700 -0.156 0.000 2.462 191 S HA 0.411 4.961 4.470 0.133 0.000 0.294 191 S C -1.564 172.784 174.600 -0.420 0.000 1.144 191 S CA -0.518 57.582 58.200 -0.165 0.000 1.088 191 S CB 0.327 63.458 63.200 -0.114 0.000 1.009 191 S HN 0.178 nan 8.310 nan 0.000 0.484 192 Y N 2.497 122.619 120.300 -0.298 0.000 2.332 192 Y HA 0.367 4.996 4.550 0.133 0.000 0.326 192 Y C 0.383 176.156 175.900 -0.212 0.000 0.978 192 Y CA -0.653 57.262 58.100 -0.309 0.000 1.205 192 Y CB 2.029 40.155 38.460 -0.556 0.000 1.131 192 Y HN 0.535 nan 8.280 nan 0.000 0.462 193 T N 2.222 116.835 114.554 0.098 0.000 2.855 193 T HA 0.323 4.753 4.350 0.133 0.000 0.281 193 T C -0.954 173.795 174.700 0.082 0.000 1.007 193 T CA -0.548 61.594 62.100 0.070 0.000 1.009 193 T CB 1.270 70.135 68.868 -0.005 0.000 0.983 193 T HN 0.705 nan 8.240 nan 0.000 0.455 194 c N 3.736 122.247 118.600 -0.149 0.000 2.264 194 c HA 0.602 5.251 4.570 0.133 0.000 0.324 194 c C -0.002 173.882 174.090 -0.343 0.000 1.267 194 c CA -0.460 55.534 56.329 -0.558 0.000 1.618 194 c CB -0.932 41.198 42.510 -0.634 0.000 2.278 194 c HN 1.004 nan 8.230 nan 0.000 0.499 195 E N 3.628 123.627 120.200 -0.336 0.000 2.187 195 E HA 0.745 5.175 4.350 0.133 0.000 0.268 195 E C -0.866 175.594 176.600 -0.234 0.000 0.896 195 E CA -0.308 55.963 56.400 -0.215 0.000 0.766 195 E CB 1.771 31.389 29.700 -0.136 0.000 1.142 195 E HN 0.930 nan 8.360 nan 0.000 0.408 196 A N 2.839 125.545 122.820 -0.191 0.000 2.515 196 A HA 0.584 4.984 4.320 0.133 0.000 0.298 196 A C -0.886 176.621 177.584 -0.128 0.000 1.059 196 A CA -0.621 51.305 52.037 -0.185 0.000 0.698 196 A CB 2.165 21.016 19.000 -0.248 0.000 1.289 196 A HN 0.475 nan 8.150 nan 0.000 0.404 197 T N -0.117 114.379 114.554 -0.097 0.000 2.885 197 T HA 0.693 5.123 4.350 0.133 0.000 0.285 197 T C -0.996 173.704 174.700 -0.001 0.000 1.019 197 T CA -0.177 61.893 62.100 -0.050 0.000 1.010 197 T CB 0.804 69.647 68.868 -0.042 0.000 1.022 197 T HN 1.012 nan 8.240 nan 0.000 0.466 198 H N 1.142 120.139 119.070 -0.122 0.000 3.017 198 H HA 0.405 5.040 4.556 0.132 0.000 0.346 198 H C 0.615 175.899 175.328 -0.073 0.000 1.286 198 H CA -0.634 55.339 56.048 -0.126 0.000 1.120 198 H CB 1.593 31.245 29.762 -0.183 0.000 1.860 198 H HN 0.603 nan 8.280 nan 0.000 0.542 199 K N -0.592 119.453 120.400 -0.591 0.000 2.217 199 K HA -0.052 4.347 4.320 0.133 0.000 0.202 199 K C 1.254 177.733 176.600 -0.203 0.000 1.051 199 K CA 1.725 57.808 56.287 -0.339 0.000 0.952 199 K CB -0.110 32.193 32.500 -0.329 0.000 0.736 199 K HN 0.543 nan 8.250 nan 0.000 0.453 200 T N -1.311 113.139 114.554 -0.173 0.000 2.995 200 T HA -0.055 4.375 4.350 0.133 0.000 0.269 200 T C 0.936 175.664 174.700 0.047 0.000 1.091 200 T CA 0.329 62.454 62.100 0.041 0.000 1.128 200 T CB -0.390 68.613 68.868 0.225 0.000 0.891 200 T HN 0.267 nan 8.240 nan 0.000 0.492 201 S N 0.366 116.089 115.700 0.038 0.000 2.433 201 S HA 0.576 5.126 4.470 0.133 0.000 0.310 201 S C 0.969 175.565 174.600 -0.008 0.000 1.097 201 S CA -0.572 57.640 58.200 0.020 0.000 1.103 201 S CB 1.888 65.101 63.200 0.023 0.000 0.992 201 S HN 0.114 nan 8.310 nan 0.000 0.469 202 S N 2.955 118.650 115.700 -0.009 0.000 2.368 202 S HA -0.002 4.548 4.470 0.133 0.000 0.224 202 S C 1.186 175.775 174.600 -0.018 0.000 1.029 202 S CA 1.139 59.329 58.200 -0.016 0.000 0.988 202 S CB -0.465 62.728 63.200 -0.012 0.000 0.838 202 S HN 1.016 nan 8.310 nan 0.000 0.462 203 S N 1.580 117.270 115.700 -0.017 0.000 2.745 203 S HA 0.616 5.166 4.470 0.133 0.000 0.292 203 S C -2.931 171.652 174.600 -0.028 0.000 1.133 203 S CA -1.481 56.706 58.200 -0.021 0.000 0.998 203 S CB 1.130 64.319 63.200 -0.019 0.000 1.087 203 S HN 0.248 nan 8.310 nan 0.000 0.551 204 P HA 0.247 nan 4.420 nan 0.000 0.281 204 P C -0.646 176.620 177.300 -0.057 0.000 1.252 204 P CA -0.416 62.654 63.100 -0.050 0.000 0.778 204 P CB 0.691 32.360 31.700 -0.053 0.000 0.895 205 V N 4.270 124.140 119.914 -0.074 0.000 2.508 205 V HA 0.243 4.442 4.120 0.133 0.000 0.281 205 V C 0.905 176.939 176.094 -0.099 0.000 1.041 205 V CA -0.467 61.784 62.300 -0.083 0.000 1.016 205 V CB 0.732 32.491 31.823 -0.106 0.000 0.984 205 V HN 0.489 nan 8.190 nan 0.000 0.478 206 V N 1.983 121.849 119.914 -0.080 0.000 2.531 206 V HA 0.786 4.986 4.120 0.133 0.000 0.301 206 V C -0.553 175.501 176.094 -0.066 0.000 1.034 206 V CA -0.765 61.486 62.300 -0.082 0.000 0.865 206 V CB 1.798 33.585 31.823 -0.060 0.000 0.995 206 V HN 0.726 nan 8.190 nan 0.000 0.424 207 K N 2.158 122.511 120.400 -0.078 0.000 2.295 207 K HA 0.898 5.298 4.320 0.133 0.000 0.239 207 K C -0.656 175.937 176.600 -0.012 0.000 0.991 207 K CA -0.446 55.817 56.287 -0.039 0.000 0.845 207 K CB 2.014 34.484 32.500 -0.051 0.000 1.197 207 K HN 1.069 nan 8.250 nan 0.000 0.441 208 S N 0.657 116.384 115.700 0.045 0.000 2.683 208 S HA 0.614 5.163 4.470 0.133 0.000 0.278 208 S C -1.962 172.732 174.600 0.157 0.000 1.059 208 S CA -0.776 57.450 58.200 0.043 0.000 0.847 208 S CB 0.268 63.469 63.200 0.003 0.000 1.078 208 S HN 0.443 nan 8.310 nan 0.000 0.456 209 F N 0.910 120.945 119.950 0.142 0.000 2.685 209 F HA 0.715 5.321 4.527 0.132 0.000 0.315 209 F C -1.141 174.753 175.800 0.158 0.000 1.126 209 F CA -1.069 57.007 58.000 0.125 0.000 0.950 209 F CB 0.906 39.976 39.000 0.117 0.000 1.360 209 F HN 0.564 nan 8.300 nan 0.000 0.469 210 N N 1.160 120.189 118.700 0.548 0.000 2.407 210 N HA 0.333 5.152 4.740 0.133 0.000 0.277 210 N C 0.332 176.114 175.510 0.453 0.000 0.995 210 N CA -0.913 52.367 53.050 0.383 0.000 0.903 210 N CB 2.550 41.153 38.487 0.193 0.000 1.218 210 N HN 0.705 nan 8.380 nan 0.000 0.487 211 R N 2.547 123.311 120.500 0.439 0.000 2.105 211 R HA -0.213 4.206 4.340 0.133 0.000 0.239 211 R C 1.618 178.012 176.300 0.158 0.000 1.135 211 R CA 2.261 58.545 56.100 0.308 0.000 0.967 211 R CB -0.135 30.245 30.300 0.132 0.000 0.861 211 R HN 0.720 nan 8.270 nan 0.000 0.442 212 N N 0.052 118.824 118.700 0.121 0.000 2.244 212 N HA -0.158 4.661 4.740 0.133 0.000 0.183 212 N C -0.105 175.448 175.510 0.071 0.000 1.016 212 N CA 0.839 53.934 53.050 0.075 0.000 0.866 212 N CB -0.056 38.464 38.487 0.056 0.000 0.980 212 N HN 0.207 nan 8.380 nan 0.000 0.430 213 E N 0.876 121.131 120.200 0.092 0.000 2.081 213 E HA 0.095 4.525 4.350 0.133 0.000 0.270 213 E C 0.029 176.656 176.600 0.045 0.000 1.180 213 E CA -0.725 55.717 56.400 0.069 0.000 0.926 213 E CB 0.204 29.956 29.700 0.086 0.000 1.035 213 E HN 0.325 nan 8.360 nan 0.000 0.418 214 C N 0.000 119.318 119.300 0.030 0.000 2.653 214 C HA 0.000 4.540 4.460 0.133 0.000 0.325 214 C CA 0.000 59.025 59.018 0.012 0.000 1.963 214 C CB 0.000 27.747 27.740 0.011 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568