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 3mk3_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.021 123.720 118.700 -0.001 0.000 2.509 2 N HA 0.801 5.541 4.740 -0.000 0.000 0.287 2 N C -1.343 174.166 175.510 -0.001 0.000 1.121 2 N CA -0.676 52.373 53.050 -0.001 0.000 0.977 2 N CB 1.573 40.060 38.487 -0.001 0.000 1.167 2 N HN 0.640 nan 8.380 nan 0.000 0.476 3 I N 1.052 121.621 120.570 -0.000 0.000 2.730 3 I HA 0.356 4.526 4.170 -0.000 0.000 0.298 3 I C -0.683 175.434 176.117 -0.000 0.000 1.089 3 I CA -0.997 60.303 61.300 -0.000 0.000 1.041 3 I CB 2.170 40.170 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.433 126.003 120.570 -0.000 0.000 2.382 4 I HA 0.341 4.511 4.170 -0.000 0.000 0.285 4 I C -0.586 175.531 176.117 0.000 0.000 1.007 4 I CA -0.676 60.624 61.300 0.000 0.000 1.142 4 I CB 1.032 39.032 38.000 0.000 0.000 1.289 4 I HN 0.372 nan 8.210 nan 0.000 0.453 5 K N 5.654 126.055 120.400 0.000 0.000 2.307 5 K HA 0.747 5.067 4.320 -0.000 0.000 0.263 5 K C -0.476 176.124 176.600 0.001 0.000 0.973 5 K CA -0.511 55.776 56.287 0.001 0.000 0.846 5 K CB 2.799 35.299 32.500 0.001 0.000 1.100 5 K HN 0.632 nan 8.250 nan 0.000 0.438 6 A N 2.870 125.691 122.820 0.001 0.000 2.256 6 A HA 0.346 4.666 4.320 -0.000 0.000 0.318 6 A C -0.330 177.255 177.584 0.002 0.000 1.103 6 A CA -0.682 51.356 52.037 0.002 0.000 0.860 6 A CB 0.649 19.650 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.636 118.065 118.700 0.002 0.000 2.404 7 N HA 0.358 5.098 4.740 -0.000 0.000 0.297 7 N C 0.685 176.196 175.510 0.002 0.000 1.163 7 N CA -0.069 52.982 53.050 0.002 0.000 0.864 7 N CB 1.946 40.434 38.487 0.002 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.607 119.308 119.914 0.001 0.000 3.235 8 V HA 0.337 4.457 4.120 -0.000 0.000 0.259 8 V C 0.929 177.024 176.094 0.001 0.000 1.133 8 V CA 0.248 62.549 62.300 0.001 0.000 1.128 8 V CB -0.818 31.005 31.823 0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.707 123.528 122.820 0.002 0.000 2.454 9 A HA 0.768 5.088 4.320 -0.000 0.000 0.260 9 A C 0.421 178.007 177.584 0.003 0.000 1.106 9 A CA 0.493 52.531 52.037 0.002 0.000 0.780 9 A CB -0.026 18.975 19.000 0.002 0.000 1.044 9 A HN 1.727 nan 8.150 nan 0.000 0.498 10 A N 4.729 127.551 122.820 0.004 0.000 2.913 10 A HA 0.575 4.895 4.320 -0.000 0.000 0.284 10 A C -2.062 175.526 177.584 0.007 0.000 1.273 10 A CA -0.476 51.565 52.037 0.006 0.000 0.899 10 A CB 0.574 19.578 19.000 0.007 0.000 1.444 10 A HN 0.516 nan 8.150 nan 0.000 0.586 11 P HA 0.025 nan 4.420 nan 0.000 0.218 11 P C 0.853 178.158 177.300 0.009 0.000 1.152 11 P CA 1.799 64.903 63.100 0.007 0.000 0.826 11 P CB -0.048 31.655 31.700 0.005 0.000 0.790 12 D N -0.290 120.115 120.400 0.007 0.000 2.332 12 D HA 0.360 5.000 4.640 -0.000 0.000 0.244 12 D C 0.981 177.287 176.300 0.010 0.000 1.136 12 D CA 0.208 54.212 54.000 0.007 0.000 0.884 12 D CB -0.368 40.434 40.800 0.003 0.000 0.906 12 D HN 0.366 nan 8.370 nan 0.000 0.520 13 A N -0.627 122.203 122.820 0.016 0.000 2.293 13 A HA 0.806 5.126 4.320 -0.000 0.000 0.302 13 A C 0.711 178.319 177.584 0.039 0.000 1.119 13 A CA 0.087 52.139 52.037 0.025 0.000 0.823 13 A CB 0.641 19.656 19.000 0.025 0.000 1.097 13 A HN 0.901 nan 8.150 nan 0.000 0.491 14 R N 0.934 121.471 120.500 0.061 0.000 2.360 14 R HA 0.635 4.975 4.340 -0.000 0.000 0.318 14 R C -1.240 175.180 176.300 0.200 0.000 0.950 14 R CA -0.424 55.745 56.100 0.114 0.000 0.837 14 R CB 0.760 31.107 30.300 0.077 0.000 1.165 14 R HN 0.944 nan 8.270 nan 0.000 0.458 15 V N 1.217 121.225 119.914 0.156 0.000 2.628 15 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 15 V C 0.160 176.209 176.094 -0.077 0.000 1.045 15 V CA -0.964 61.374 62.300 0.063 0.000 0.905 15 V CB 1.928 33.753 31.823 0.004 0.000 0.997 15 V HN 1.115 nan 8.190 nan 0.000 0.436 16 A N 5.352 128.000 122.820 -0.286 0.000 2.318 16 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 16 A C -0.766 176.638 177.584 -0.300 0.000 1.170 16 A CA -0.512 51.224 52.037 -0.501 0.000 0.810 16 A CB 0.644 19.028 19.000 -1.027 0.000 1.198 16 A HN 0.759 nan 8.150 nan 0.000 0.484 17 I N 2.294 122.704 120.570 -0.266 0.000 2.354 17 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 17 I C 0.152 176.102 176.117 -0.279 0.000 0.989 17 I CA -0.331 60.824 61.300 -0.242 0.000 1.188 17 I CB 2.246 40.108 38.000 -0.230 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 4.972 119.374 114.554 -0.253 0.000 2.770 18 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 18 T C -0.402 174.128 174.700 -0.284 0.000 0.988 18 T CA -0.584 61.368 62.100 -0.247 0.000 0.957 18 T CB 1.307 70.074 68.868 -0.168 0.000 0.930 18 T HN 0.297 nan 8.240 nan 0.000 0.443 19 I N 2.166 122.500 120.570 -0.393 0.000 2.569 19 I HA 0.602 4.772 4.170 -0.000 0.000 0.296 19 I C 0.204 176.221 176.117 -0.167 0.000 1.028 19 I CA -1.431 59.626 61.300 -0.404 0.000 1.082 19 I CB 2.065 39.558 38.000 -0.844 0.000 1.264 19 I HN 0.871 nan 8.210 nan 0.000 0.429 20 A N 5.702 128.507 122.820 -0.026 0.000 2.301 20 A HA 0.371 4.691 4.320 -0.000 0.000 0.298 20 A C 1.102 178.870 177.584 0.306 0.000 1.185 20 A CA -0.589 51.535 52.037 0.145 0.000 0.830 20 A CB 0.447 19.520 19.000 0.122 0.000 1.112 20 A HN 0.923 nan 8.150 nan 0.000 0.508 21 R N 2.363 123.116 120.500 0.423 0.000 2.153 21 R HA 0.017 4.357 4.340 -0.000 0.000 0.218 21 R C 0.102 176.624 176.300 0.371 0.000 1.072 21 R CA 0.210 56.583 56.100 0.453 0.000 0.990 21 R CB -0.188 30.287 30.300 0.292 0.000 0.889 21 R HN 0.458 nan 8.270 nan 0.000 0.452 22 F N 3.835 123.878 119.950 0.155 0.000 2.602 22 F HA 0.037 4.564 4.527 -0.000 0.000 0.385 22 F C 0.125 176.003 175.800 0.130 0.000 1.063 22 F CA 0.076 58.150 58.000 0.122 0.000 1.233 22 F CB -0.102 38.965 39.000 0.112 0.000 1.067 22 F HN 0.294 nan 8.300 nan 0.000 0.564 23 N N 2.554 121.605 118.700 0.585 0.000 2.882 23 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 23 N C 1.373 177.042 175.510 0.264 0.000 1.079 23 N CA 1.201 54.408 53.050 0.263 0.000 0.800 23 N CB -1.338 37.160 38.487 0.020 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.822 119.158 119.800 0.300 0.000 2.234 24 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 24 Q C 1.795 177.935 176.000 0.232 0.000 0.980 24 Q CA 1.414 57.384 55.803 0.277 0.000 0.869 24 Q CB -0.495 28.395 28.738 0.255 0.000 0.912 24 Q HN 0.458 nan 8.270 nan 0.000 0.436 25 F N 0.993 121.008 119.950 0.109 0.000 2.147 25 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 25 F C 1.583 177.422 175.800 0.065 0.000 1.084 25 F CA 1.628 59.674 58.000 0.077 0.000 1.268 25 F CB 0.038 39.077 39.000 0.066 0.000 1.009 25 F HN 0.107 nan 8.300 nan 0.000 0.486 26 I N -0.583 120.163 120.570 0.294 0.000 2.556 26 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 26 I C 1.906 178.066 176.117 0.072 0.000 1.105 26 I CA 0.464 61.865 61.300 0.168 0.000 1.436 26 I CB -0.487 37.618 38.000 0.175 0.000 1.139 26 I HN -0.025 nan 8.210 nan 0.000 0.438 27 N N 1.149 119.908 118.700 0.099 0.000 2.258 27 N HA -0.212 4.528 4.740 -0.000 0.000 0.187 27 N C 1.292 176.839 175.510 0.063 0.000 1.012 27 N CA 1.337 54.427 53.050 0.067 0.000 0.870 27 N CB -0.461 38.092 38.487 0.109 0.000 0.977 27 N HN 0.335 nan 8.380 nan 0.000 0.434 28 D N -0.040 120.415 120.400 0.091 0.000 2.097 28 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 28 D C 1.878 178.183 176.300 0.009 0.000 0.989 28 D CA 0.869 54.918 54.000 0.082 0.000 0.827 28 D CB -0.336 40.482 40.800 0.030 0.000 0.966 28 D HN 0.118 nan 8.370 nan 0.000 0.456 29 S N -0.339 115.340 115.700 -0.035 0.000 2.383 29 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 29 S C 1.911 176.494 174.600 -0.029 0.000 1.026 29 S CA 0.242 58.418 58.200 -0.041 0.000 0.981 29 S CB -0.199 62.969 63.200 -0.053 0.000 0.818 29 S HN 0.030 nan 8.310 nan 0.000 0.472 30 L N 1.408 122.615 121.223 -0.027 0.000 2.013 30 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 30 L C 2.234 179.067 176.870 -0.062 0.000 1.073 30 L CA 1.521 56.334 54.840 -0.044 0.000 0.753 30 L CB -1.095 40.932 42.059 -0.053 0.000 0.890 30 L HN 0.367 nan 8.230 nan 0.000 0.432 31 L N -0.385 120.799 121.223 -0.065 0.000 1.943 31 L HA -0.235 4.104 4.340 -0.000 0.000 0.215 31 L C 2.214 179.056 176.870 -0.046 0.000 1.074 31 L CA 1.952 56.744 54.840 -0.080 0.000 0.759 31 L CB -1.289 40.726 42.059 -0.074 0.000 0.888 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 D N -0.228 120.160 120.400 -0.021 0.000 2.191 32 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 32 D C 2.036 178.323 176.300 -0.022 0.000 1.007 32 D CA 1.677 55.668 54.000 -0.015 0.000 0.865 32 D CB -0.818 39.974 40.800 -0.013 0.000 0.929 32 D HN 0.573 nan 8.370 nan 0.000 0.447 33 G N 0.591 109.375 108.800 -0.027 0.000 2.433 33 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 33 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 33 G C 1.755 176.636 174.900 -0.030 0.000 1.186 33 G CA 1.831 46.915 45.100 -0.026 0.000 0.779 33 G HN 0.462 nan 8.290 nan 0.000 0.543 34 A N 0.192 122.986 122.820 -0.043 0.000 1.865 34 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 34 A C 2.656 180.215 177.584 -0.042 0.000 1.191 34 A CA 2.427 54.434 52.037 -0.050 0.000 0.623 34 A CB -0.904 18.051 19.000 -0.074 0.000 0.826 34 A HN 0.384 nan 8.150 nan 0.000 0.444 35 V N 0.727 120.616 119.914 -0.042 0.000 2.231 35 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 35 V C 2.332 178.415 176.094 -0.019 0.000 1.054 35 V CA 2.724 65.006 62.300 -0.030 0.000 1.015 35 V CB -1.245 30.565 31.823 -0.021 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.387 120.778 120.400 -0.016 0.000 2.103 36 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 36 D C 2.083 178.376 176.300 -0.011 0.000 0.997 36 D CA 1.940 55.934 54.000 -0.011 0.000 0.833 36 D CB -0.293 40.501 40.800 -0.010 0.000 0.961 36 D HN 0.396 nan 8.370 nan 0.000 0.447 37 A N 0.406 123.218 122.820 -0.015 0.000 1.870 37 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 37 A C 2.462 180.039 177.584 -0.011 0.000 1.224 37 A CA 2.055 54.084 52.037 -0.013 0.000 0.650 37 A CB -1.341 17.648 19.000 -0.017 0.000 0.836 37 A HN 0.434 nan 8.150 nan 0.000 0.454 38 L N -0.712 120.503 121.223 -0.015 0.000 1.976 38 L HA -0.299 4.041 4.340 -0.000 0.000 0.223 38 L C 3.147 180.014 176.870 -0.006 0.000 1.081 38 L CA 2.614 57.447 54.840 -0.012 0.000 0.784 38 L CB -1.243 40.806 42.059 -0.017 0.000 0.896 38 L HN 0.778 nan 8.230 nan 0.000 0.438 39 T N -1.916 112.635 114.554 -0.005 0.000 2.612 39 T HA -0.289 4.061 4.350 -0.000 0.000 0.259 39 T C 1.944 176.644 174.700 -0.001 0.000 1.065 39 T CA 1.354 63.453 62.100 -0.001 0.000 1.167 39 T CB -0.525 68.343 68.868 0.000 0.000 0.863 39 T HN 0.274 nan 8.240 nan 0.000 0.407 40 R N 0.353 120.852 120.500 -0.002 0.000 2.091 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 40 R C 2.289 178.589 176.300 -0.001 0.000 1.136 40 R CA 1.686 57.785 56.100 -0.001 0.000 0.959 40 R CB -0.269 30.029 30.300 -0.002 0.000 0.856 40 R HN 0.455 nan 8.270 nan 0.000 0.437 41 I N -0.577 119.991 120.570 -0.002 0.000 2.512 41 I HA 0.060 4.230 4.170 -0.000 0.000 0.247 41 I C 2.242 178.358 176.117 -0.001 0.000 1.094 41 I CA 1.340 62.639 61.300 -0.002 0.000 1.427 41 I CB -1.190 36.808 38.000 -0.003 0.000 1.149 41 I HN 0.366 nan 8.210 nan 0.000 0.438 42 G N -0.468 108.331 108.800 -0.001 0.000 2.985 42 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 42 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 42 G C 0.815 175.716 174.900 0.002 0.000 1.165 42 G CA 0.129 45.229 45.100 -0.000 0.000 0.776 42 G HN 0.360 nan 8.290 nan 0.000 0.541 43 Q N -1.537 118.264 119.800 0.002 0.000 2.460 43 Q HA -0.165 4.175 4.340 -0.000 0.000 0.248 43 Q C 0.397 176.400 176.000 0.005 0.000 0.847 43 Q CA 0.387 56.192 55.803 0.003 0.000 1.214 43 Q CB -2.187 26.553 28.738 0.003 0.000 1.523 43 Q HN 0.273 nan 8.270 nan 0.000 0.602 44 V N 1.345 121.262 119.914 0.005 0.000 2.572 44 V HA 0.084 4.204 4.120 -0.000 0.000 0.291 44 V C 0.884 176.984 176.094 0.010 0.000 1.039 44 V CA -0.080 62.225 62.300 0.009 0.000 1.055 44 V CB 1.173 33.001 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.665 125.073 120.400 0.013 0.000 2.339 45 K HA 0.073 4.393 4.320 -0.000 0.000 0.286 45 K C 0.992 177.603 176.600 0.017 0.000 1.050 45 K CA -0.130 56.164 56.287 0.013 0.000 0.956 45 K CB 0.719 33.226 32.500 0.012 0.000 0.990 45 K HN 0.845 nan 8.250 nan 0.000 0.475 46 D N 1.888 122.297 120.400 0.015 0.000 2.338 46 D HA -0.114 4.526 4.640 -0.000 0.000 0.239 46 D C 0.015 176.330 176.300 0.024 0.000 1.095 46 D CA 0.226 54.237 54.000 0.017 0.000 0.888 46 D CB 0.013 40.822 40.800 0.014 0.000 0.899 46 D HN 0.571 nan 8.370 nan 0.000 0.525 47 D N -1.136 119.280 120.400 0.026 0.000 2.398 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 47 D C 1.041 177.368 176.300 0.044 0.000 1.094 47 D CA -0.342 53.678 54.000 0.032 0.000 0.839 47 D CB -0.014 40.801 40.800 0.025 0.000 0.963 47 D HN -0.122 nan 8.370 nan 0.000 0.506 48 N N 0.331 119.058 118.700 0.046 0.000 2.299 48 N HA 0.161 4.901 4.740 -0.000 0.000 0.187 48 N C -0.053 175.513 175.510 0.093 0.000 1.099 48 N CA 0.068 53.158 53.050 0.067 0.000 0.867 48 N CB 1.116 39.633 38.487 0.050 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.497 122.102 120.570 0.058 0.000 2.325 49 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 49 I C 0.408 176.544 176.117 0.033 0.000 1.019 49 I CA -0.208 61.111 61.300 0.032 0.000 1.302 49 I CB 1.211 39.214 38.000 0.005 0.000 1.401 49 I HN -0.102 nan 8.210 nan 0.000 0.485 50 T N 4.352 118.906 114.554 0.001 0.000 2.863 50 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 50 T C -0.802 173.830 174.700 -0.114 0.000 1.009 50 T CA -0.637 61.454 62.100 -0.015 0.000 0.989 50 T CB 1.785 70.695 68.868 0.069 0.000 1.004 50 T HN 0.187 nan 8.240 nan 0.000 0.455 51 V N 4.080 123.948 119.914 -0.078 0.000 2.409 51 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 51 V C -0.493 175.523 176.094 -0.130 0.000 1.020 51 V CA -0.712 61.497 62.300 -0.151 0.000 0.848 51 V CB 1.766 33.512 31.823 -0.127 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.266 124.051 119.914 -0.214 0.000 2.350 52 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 52 V C -0.883 175.122 176.094 -0.149 0.000 1.014 52 V CA -0.785 61.451 62.300 -0.107 0.000 0.831 52 V CB 1.337 33.111 31.823 -0.082 0.000 1.000 52 V HN 0.895 nan 8.190 nan 0.000 0.433 53 W N 5.112 126.405 121.300 -0.012 0.000 2.388 53 W HA 0.547 5.207 4.660 -0.000 0.000 0.308 53 W C 0.255 176.780 176.519 0.009 0.000 1.263 53 W CA -0.475 56.870 57.345 0.001 0.000 1.286 53 W CB 1.140 30.605 29.460 0.008 0.000 1.294 53 W HN 0.527 nan 8.180 nan 0.000 0.493 54 V N 3.192 123.216 119.914 0.183 0.000 2.713 54 V HA 0.522 4.641 4.120 -0.000 0.000 0.307 54 V C -1.472 174.737 176.094 0.192 0.000 1.052 54 V CA -2.352 60.037 62.300 0.149 0.000 0.967 54 V CB 1.633 33.503 31.823 0.078 0.000 1.019 54 V HN 0.302 nan 8.190 nan 0.000 0.459 55 P HA 0.039 nan 4.420 nan 0.000 0.210 55 P C 0.756 178.192 177.300 0.227 0.000 1.191 55 P CA 1.623 64.825 63.100 0.169 0.000 0.917 55 P CB -0.019 31.754 31.700 0.121 0.000 0.778 56 G N -1.818 107.120 108.800 0.229 0.000 2.488 56 G HA2 0.432 4.392 3.960 -0.000 0.000 0.318 56 G HA3 0.432 4.392 3.960 -0.000 0.000 0.318 56 G C 1.010 176.038 174.900 0.213 0.000 1.188 56 G CA 0.144 45.421 45.100 0.294 0.000 0.944 56 G HN 0.220 nan 8.290 nan 0.000 0.495 57 A N -0.466 122.464 122.820 0.184 0.000 2.066 57 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 57 A C 1.882 179.536 177.584 0.118 0.000 1.157 57 A CA 1.288 53.382 52.037 0.094 0.000 0.670 57 A CB -0.589 18.429 19.000 0.031 0.000 0.804 57 A HN 0.747 nan 8.150 nan 0.000 0.453 58 Y N 1.473 121.799 120.300 0.043 0.000 2.403 58 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 58 Y C 1.886 177.807 175.900 0.035 0.000 1.143 58 Y CA 1.792 59.911 58.100 0.032 0.000 1.257 58 Y CB 0.137 38.627 38.460 0.051 0.000 0.984 58 Y HN 0.435 nan 8.280 nan 0.000 0.550 59 E N -0.179 120.039 120.200 0.031 0.000 2.318 59 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 59 E C 2.346 178.906 176.600 -0.067 0.000 0.998 59 E CA 0.432 56.807 56.400 -0.041 0.000 0.859 59 E CB -0.557 29.174 29.700 0.051 0.000 0.812 59 E HN 0.502 nan 8.360 nan 0.000 0.492 60 L N 1.109 122.303 121.223 -0.048 0.000 2.054 60 L HA -0.234 4.105 4.340 -0.000 0.000 0.220 60 L C -0.433 176.395 176.870 -0.071 0.000 1.081 60 L CA 2.087 56.891 54.840 -0.060 0.000 0.780 60 L CB -2.039 39.983 42.059 -0.062 0.000 0.893 60 L HN 0.144 nan 8.230 nan 0.000 0.438 61 P HA -0.227 nan 4.420 nan 0.000 0.208 61 P C 2.010 179.267 177.300 -0.073 0.000 1.189 61 P CA 1.315 64.367 63.100 -0.081 0.000 0.931 61 P CB -0.052 31.577 31.700 -0.118 0.000 0.783 62 L N -1.044 120.124 121.223 -0.092 0.000 2.030 62 L HA -0.336 4.004 4.340 -0.000 0.000 0.222 62 L C 2.236 179.084 176.870 -0.036 0.000 1.082 62 L CA 2.455 57.259 54.840 -0.060 0.000 0.785 62 L CB -1.132 40.891 42.059 -0.060 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.610 122.188 122.820 -0.038 0.000 1.865 63 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 63 A C 2.311 179.871 177.584 -0.040 0.000 1.191 63 A CA 2.718 54.737 52.037 -0.030 0.000 0.623 63 A CB -1.110 17.870 19.000 -0.033 0.000 0.826 63 A HN 0.630 nan 8.150 nan 0.000 0.444 64 T N -1.998 112.525 114.554 -0.052 0.000 2.904 64 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 64 T C 1.723 176.409 174.700 -0.024 0.000 1.059 64 T CA 1.596 63.664 62.100 -0.053 0.000 1.137 64 T CB -0.316 68.517 68.868 -0.058 0.000 0.879 64 T HN 0.635 nan 8.240 nan 0.000 0.467 65 E N 1.398 121.586 120.200 -0.020 0.000 2.023 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 65 E C 2.532 179.139 176.600 0.010 0.000 1.003 65 E CA 1.250 57.647 56.400 -0.006 0.000 0.809 65 E CB -0.661 29.030 29.700 -0.015 0.000 0.755 65 E HN 0.624 nan 8.360 nan 0.000 0.449 66 A N 1.391 124.217 122.820 0.010 0.000 1.896 66 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 66 A C 2.302 179.923 177.584 0.062 0.000 1.206 66 A CA 1.962 54.017 52.037 0.029 0.000 0.647 66 A CB -1.017 17.999 19.000 0.027 0.000 0.828 66 A HN 0.391 nan 8.150 nan 0.000 0.455 67 L N -1.327 119.934 121.223 0.063 0.000 2.083 67 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 67 L C 3.082 180.073 176.870 0.203 0.000 1.083 67 L CA 1.135 56.062 54.840 0.145 0.000 0.752 67 L CB -0.637 41.406 42.059 -0.027 0.000 0.899 67 L HN 0.494 nan 8.230 nan 0.000 0.433 68 A N -0.216 122.664 122.820 0.100 0.000 1.872 68 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 68 A C 2.304 179.926 177.584 0.064 0.000 1.187 68 A CA 0.986 53.075 52.037 0.087 0.000 0.614 68 A CB -0.205 18.821 19.000 0.044 0.000 0.826 68 A HN 0.176 nan 8.150 nan 0.000 0.442 69 K N 0.398 120.826 120.400 0.046 0.000 2.103 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 69 K C 2.268 178.885 176.600 0.029 0.000 1.048 69 K CA 1.382 57.686 56.287 0.030 0.000 0.930 69 K CB -0.716 31.797 32.500 0.022 0.000 0.716 69 K HN 0.515 nan 8.250 nan 0.000 0.444 70 S N 0.092 115.821 115.700 0.047 0.000 2.402 70 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 70 S C 1.675 176.266 174.600 -0.014 0.000 1.030 70 S CA 2.177 60.393 58.200 0.027 0.000 1.003 70 S CB -0.459 62.781 63.200 0.067 0.000 0.813 70 S HN 0.562 nan 8.310 nan 0.000 0.477 71 G N -0.023 108.779 108.800 0.003 0.000 2.220 71 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.269 71 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.269 71 G C 1.036 175.875 174.900 -0.100 0.000 0.977 71 G CA 1.282 46.367 45.100 -0.025 0.000 0.634 71 G HN 1.171 nan 8.290 nan 0.000 0.539 72 K N -1.107 119.157 120.400 -0.227 0.000 2.362 72 K HA 0.348 4.668 4.320 -0.000 0.000 0.200 72 K C 0.786 177.010 176.600 -0.627 0.000 1.046 72 K CA 1.572 57.558 56.287 -0.501 0.000 0.952 72 K CB -0.326 31.729 32.500 -0.742 0.000 0.753 72 K HN 0.756 nan 8.250 nan 0.000 0.466 73 Y N -0.639 119.656 120.300 -0.008 0.000 2.485 73 Y HA 0.337 4.887 4.550 -0.000 0.000 0.345 73 Y C 0.619 176.513 175.900 -0.009 0.000 0.998 73 Y CA -1.560 56.534 58.100 -0.010 0.000 1.059 73 Y CB 2.189 40.641 38.460 -0.013 0.000 1.234 73 Y HN 0.020 nan 8.280 nan 0.000 0.461 74 D N 1.148 121.637 120.400 0.148 0.000 2.348 74 D HA 0.322 4.962 4.640 -0.000 0.000 0.211 74 D C 0.020 176.359 176.300 0.066 0.000 0.998 74 D CA 0.741 54.787 54.000 0.076 0.000 0.873 74 D CB 0.572 41.403 40.800 0.051 0.000 0.925 74 D HN 0.539 nan 8.370 nan 0.000 0.524 75 A N -0.081 122.786 122.820 0.078 0.000 2.581 75 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 75 A C -1.552 176.030 177.584 -0.003 0.000 1.035 75 A CA -0.621 51.435 52.037 0.033 0.000 0.684 75 A CB 1.120 20.130 19.000 0.016 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.276 121.172 119.914 -0.031 0.000 2.495 76 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 76 V C -0.258 175.791 176.094 -0.076 0.000 1.031 76 V CA -0.672 61.576 62.300 -0.087 0.000 0.871 76 V CB 1.662 33.428 31.823 -0.096 0.000 0.988 76 V HN 0.787 nan 8.190 nan 0.000 0.432 77 V N 3.976 123.828 119.914 -0.104 0.000 2.383 77 V HA 0.681 4.801 4.120 -0.000 0.000 0.275 77 V C 0.537 176.551 176.094 -0.132 0.000 1.036 77 V CA -0.376 61.864 62.300 -0.100 0.000 0.889 77 V CB 1.469 33.232 31.823 -0.100 0.000 0.985 77 V HN 0.987 nan 8.190 nan 0.000 0.459 78 A N 6.514 129.258 122.820 -0.126 0.000 2.249 78 A HA 0.795 5.115 4.320 -0.000 0.000 0.314 78 A C -0.969 176.488 177.584 -0.211 0.000 1.290 78 A CA -0.382 51.559 52.037 -0.159 0.000 0.893 78 A CB 0.326 19.250 19.000 -0.126 0.000 1.165 78 A HN 0.608 nan 8.150 nan 0.000 0.530 79 L N 2.341 123.437 121.223 -0.212 0.000 2.322 79 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 79 L C 0.567 177.325 176.870 -0.187 0.000 1.014 79 L CA 0.174 54.888 54.840 -0.211 0.000 0.815 79 L CB 1.552 43.487 42.059 -0.205 0.000 1.247 79 L HN 0.957 nan 8.230 nan 0.000 0.421 80 G N 0.996 109.690 108.800 -0.177 0.000 2.523 80 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 80 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 80 G C -1.599 173.235 174.900 -0.109 0.000 1.450 80 G CA -0.423 44.608 45.100 -0.116 0.000 0.790 80 G HN 0.357 nan 8.290 nan 0.000 0.496 81 T N -0.169 114.344 114.554 -0.067 0.000 2.861 81 T HA 0.605 4.955 4.350 -0.000 0.000 0.287 81 T C -0.877 173.780 174.700 -0.072 0.000 1.003 81 T CA -0.325 61.742 62.100 -0.055 0.000 0.977 81 T CB 1.780 70.636 68.868 -0.020 0.000 0.996 81 T HN 0.655 nan 8.240 nan 0.000 0.448 82 V N 5.112 125.012 119.914 -0.023 0.000 2.380 82 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 82 V C -0.323 175.881 176.094 0.183 0.000 1.015 82 V CA -0.740 61.568 62.300 0.014 0.000 0.834 82 V CB 1.020 32.816 31.823 -0.045 0.000 1.009 82 V HN 0.778 nan 8.190 nan 0.000 0.428 83 I N 3.872 124.509 120.570 0.111 0.000 2.385 83 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 83 I C 0.699 176.886 176.117 0.116 0.000 0.988 83 I CA -0.608 60.751 61.300 0.097 0.000 1.265 83 I CB 1.361 39.361 38.000 0.001 0.000 1.388 83 I HN 0.567 nan 8.210 nan 0.000 0.480 84 R N 3.936 124.335 120.500 -0.168 0.000 2.489 84 R HA 0.332 4.672 4.340 -0.000 0.000 0.287 84 R C 0.165 176.380 176.300 -0.141 0.000 1.053 84 R CA 0.168 56.010 56.100 -0.431 0.000 1.036 84 R CB 0.627 30.366 30.300 -0.935 0.000 0.966 84 R HN 0.882 nan 8.270 nan 0.000 0.432 85 G N 1.355 110.140 108.800 -0.025 0.000 2.990 85 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 85 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 85 G C 0.559 175.456 174.900 -0.006 0.000 1.334 85 G CA -0.312 44.793 45.100 0.009 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.141 107.668 108.800 0.015 0.000 2.484 86 G HA2 0.257 4.217 3.960 -0.000 0.000 0.218 86 G HA3 0.257 4.217 3.960 -0.000 0.000 0.218 86 G C 0.972 175.890 174.900 0.029 0.000 1.130 86 G CA 1.702 46.809 45.100 0.010 0.000 0.784 86 G HN 0.961 nan 8.290 nan 0.000 0.543 87 T N -3.757 110.835 114.554 0.064 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.045 175.822 174.700 0.129 0.000 1.028 87 T CA 0.069 62.226 62.100 0.095 0.000 1.005 87 T CB 1.961 70.898 68.868 0.114 0.000 1.157 87 T HN 0.192 nan 8.240 nan 0.000 0.550 88 A N -0.485 122.417 122.820 0.136 0.000 2.276 88 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 88 A C 1.814 179.468 177.584 0.117 0.000 1.230 88 A CA 0.273 52.366 52.037 0.093 0.000 0.844 88 A CB -1.447 17.574 19.000 0.035 0.000 0.860 88 A HN 1.051 nan 8.150 nan 0.000 0.486 89 H N -0.705 118.452 119.070 0.146 0.000 2.352 89 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 89 H C 1.753 177.146 175.328 0.109 0.000 1.097 89 H CA 2.203 58.354 56.048 0.170 0.000 1.311 89 H CB -0.253 29.588 29.762 0.131 0.000 1.377 89 H HN 0.616 nan 8.280 nan 0.000 0.504 90 F N 1.927 121.878 119.950 0.001 0.000 2.115 90 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 90 F C 2.431 178.135 175.800 -0.160 0.000 1.092 90 F CA 2.196 60.153 58.000 -0.072 0.000 1.245 90 F CB -0.326 38.652 39.000 -0.036 0.000 0.995 90 F HN 0.161 nan 8.300 nan 0.000 0.481 91 E N -0.518 119.532 120.200 -0.250 0.000 2.051 91 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 91 E C 1.950 178.237 176.600 -0.521 0.000 0.991 91 E CA 2.100 58.210 56.400 -0.484 0.000 0.799 91 E CB -0.498 28.838 29.700 -0.607 0.000 0.748 91 E HN 0.633 nan 8.360 nan 0.000 0.449 92 Y N -1.138 119.046 120.300 -0.193 0.000 2.365 92 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 92 Y C 2.101 177.890 175.900 -0.185 0.000 1.119 92 Y CA 0.377 58.377 58.100 -0.166 0.000 1.203 92 Y CB -0.487 37.879 38.460 -0.157 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.112 119.905 119.914 -0.202 0.000 2.223 93 V HA -0.306 3.814 4.120 -0.000 0.000 0.244 93 V C 2.581 178.636 176.094 -0.065 0.000 1.045 93 V CA 1.975 64.199 62.300 -0.127 0.000 1.000 93 V CB -1.431 30.244 31.823 -0.246 0.000 0.635 93 V HN 0.393 nan 8.190 nan 0.000 0.445 94 A N 0.351 123.011 122.820 -0.267 0.000 1.978 94 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 94 A C 2.300 179.825 177.584 -0.097 0.000 1.170 94 A CA 2.132 54.035 52.037 -0.223 0.000 0.636 94 A CB -1.178 17.513 19.000 -0.515 0.000 0.810 94 A HN 0.582 nan 8.150 nan 0.000 0.448 95 G N -0.632 108.099 108.800 -0.115 0.000 2.454 95 G HA2 0.104 4.064 3.960 -0.000 0.000 0.214 95 G HA3 0.104 4.064 3.960 -0.000 0.000 0.214 95 G C 1.534 176.454 174.900 0.033 0.000 1.217 95 G CA 0.953 46.029 45.100 -0.039 0.000 0.799 95 G HN 0.746 nan 8.290 nan 0.000 0.538 96 G N 0.586 109.451 108.800 0.109 0.000 2.527 96 G HA2 0.138 4.098 3.960 -0.000 0.000 0.219 96 G HA3 0.138 4.098 3.960 -0.000 0.000 0.219 96 G C 1.647 176.579 174.900 0.053 0.000 1.117 96 G CA 1.536 46.718 45.100 0.138 0.000 0.759 96 G HN 0.690 nan 8.290 nan 0.000 0.556 97 A N 0.210 123.076 122.820 0.075 0.000 1.920 97 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 97 A C 2.527 180.201 177.584 0.150 0.000 1.229 97 A CA 1.561 53.642 52.037 0.074 0.000 0.671 97 A CB -0.676 18.378 19.000 0.090 0.000 0.886 97 A HN 0.368 nan 8.150 nan 0.000 0.461 98 S N 0.598 116.398 115.700 0.167 0.000 2.359 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 98 S C 1.751 176.320 174.600 -0.051 0.000 1.035 98 S CA 2.121 60.340 58.200 0.032 0.000 1.018 98 S CB -0.636 62.429 63.200 -0.223 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.312 118.990 118.700 -0.036 0.000 2.250 99 N HA 0.090 4.830 4.740 -0.000 0.000 0.181 99 N C 2.037 177.533 175.510 -0.022 0.000 1.017 99 N CA 0.731 53.758 53.050 -0.039 0.000 0.866 99 N CB -0.584 37.888 38.487 -0.025 0.000 0.985 99 N HN 0.488 nan 8.380 nan 0.000 0.429 100 G N 1.779 110.570 108.800 -0.016 0.000 2.514 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G C 1.424 176.314 174.900 -0.017 0.000 1.198 100 G CA 0.700 45.780 45.100 -0.034 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.761 121.993 121.223 0.015 0.000 2.012 101 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 101 L C 3.478 180.362 176.870 0.022 0.000 1.073 101 L CA 1.223 56.085 54.840 0.038 0.000 0.748 101 L CB -0.522 41.612 42.059 0.124 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -0.990 121.832 122.820 0.003 0.000 1.908 102 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 102 A C 2.538 180.111 177.584 -0.019 0.000 1.181 102 A CA 2.217 54.239 52.037 -0.024 0.000 0.627 102 A CB -0.744 18.216 19.000 -0.068 0.000 0.818 102 A HN 0.400 nan 8.150 nan 0.000 0.445 103 S N -0.727 114.962 115.700 -0.019 0.000 2.348 103 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 103 S C 1.942 176.535 174.600 -0.011 0.000 1.033 103 S CA 1.614 59.804 58.200 -0.016 0.000 1.010 103 S CB -0.622 62.568 63.200 -0.018 0.000 0.891 103 S HN 0.325 nan 8.310 nan 0.000 0.442 104 V N 2.500 122.408 119.914 -0.010 0.000 2.250 104 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 104 V C 2.855 178.949 176.094 -0.001 0.000 1.065 104 V CA 2.195 64.491 62.300 -0.006 0.000 1.039 104 V CB -1.489 30.329 31.823 -0.008 0.000 0.647 104 V HN 0.649 nan 8.190 nan 0.000 0.446 105 A N -0.885 121.935 122.820 0.001 0.000 1.883 105 A HA -0.353 3.967 4.320 -0.000 0.000 0.217 105 A C 2.269 179.853 177.584 0.000 0.000 1.186 105 A CA 2.390 54.429 52.037 0.003 0.000 0.624 105 A CB -0.637 18.367 19.000 0.006 0.000 0.822 105 A HN 0.671 nan 8.150 nan 0.000 0.444 106 Q N -0.679 119.118 119.800 -0.004 0.000 2.124 106 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 106 Q C 1.101 177.098 176.000 -0.004 0.000 0.977 106 Q CA 1.914 57.714 55.803 -0.006 0.000 0.850 106 Q CB -0.129 28.602 28.738 -0.011 0.000 0.901 106 Q HN 0.634 nan 8.270 nan 0.000 0.429 107 D N -0.183 120.215 120.400 -0.003 0.000 2.162 107 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 107 D C 2.019 178.319 176.300 0.001 0.000 0.964 107 D CA 1.549 55.548 54.000 -0.002 0.000 0.847 107 D CB -0.283 40.515 40.800 -0.002 0.000 0.988 107 D HN 0.347 nan 8.370 nan 0.000 0.480 108 S N -0.561 115.141 115.700 0.004 0.000 2.527 108 S HA 0.169 4.639 4.470 -0.000 0.000 0.222 108 S C 1.913 176.519 174.600 0.009 0.000 0.985 108 S CA 0.978 59.183 58.200 0.008 0.000 0.921 108 S CB -0.022 63.186 63.200 0.013 0.000 0.772 108 S HN 0.332 nan 8.310 nan 0.000 0.529 109 G N 0.492 109.296 108.800 0.006 0.000 2.196 109 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 109 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 109 G C 0.147 175.053 174.900 0.010 0.000 0.975 109 G CA 0.384 45.488 45.100 0.006 0.000 0.648 109 G HN 0.800 nan 8.290 nan 0.000 0.538 110 V N 2.186 122.109 119.914 0.015 0.000 2.530 110 V HA 0.399 4.519 4.120 -0.000 0.000 0.282 110 V C -1.466 174.637 176.094 0.016 0.000 1.048 110 V CA -1.380 60.932 62.300 0.021 0.000 0.997 110 V CB 1.281 33.123 31.823 0.032 0.000 0.987 110 V HN 0.111 nan 8.190 nan 0.000 0.477 111 P HA 0.183 nan 4.420 nan 0.000 0.267 111 P C -0.809 176.498 177.300 0.011 0.000 1.205 111 P CA 0.079 63.187 63.100 0.012 0.000 0.765 111 P CB 0.554 32.261 31.700 0.012 0.000 0.828 112 V N 3.021 122.944 119.914 0.015 0.000 2.448 112 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 112 V C 0.229 176.346 176.094 0.039 0.000 1.025 112 V CA -0.925 61.385 62.300 0.017 0.000 0.859 112 V CB 1.560 33.396 31.823 0.022 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.399 127.234 122.820 0.026 0.000 2.276 113 A HA 0.662 4.982 4.320 -0.000 0.000 0.300 113 A C -0.677 176.950 177.584 0.071 0.000 1.235 113 A CA -0.293 51.770 52.037 0.042 0.000 0.867 113 A CB 0.107 19.108 19.000 0.002 0.000 1.137 113 A HN 0.795 nan 8.150 nan 0.000 0.527 114 F N 3.771 123.700 119.950 -0.036 0.000 2.567 114 F HA 0.471 4.998 4.527 -0.000 0.000 0.352 114 F C 1.050 176.830 175.800 -0.034 0.000 1.229 114 F CA -0.304 57.674 58.000 -0.037 0.000 1.228 114 F CB 0.316 39.297 39.000 -0.032 0.000 1.568 114 F HN 0.513 nan 8.300 nan 0.000 0.634 115 G N 5.040 113.653 108.800 -0.311 0.000 4.198 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.282 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.282 115 G C -1.137 173.502 174.900 -0.436 0.000 1.262 115 G CA -0.296 44.637 45.100 -0.279 0.000 1.473 115 G HN 0.341 nan 8.290 nan 0.000 0.624 116 V N 1.834 121.266 119.914 -0.804 0.000 2.357 116 V HA 0.367 4.487 4.120 -0.000 0.000 0.284 116 V C 0.373 176.266 176.094 -0.334 0.000 1.018 116 V CA -0.968 60.939 62.300 -0.655 0.000 0.841 116 V CB 1.517 32.774 31.823 -0.943 0.000 0.991 116 V HN 0.304 nan 8.190 nan 0.000 0.437 117 L N 4.733 125.865 121.223 -0.153 0.000 2.416 117 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 117 L C 0.504 177.391 176.870 0.028 0.000 1.161 117 L CA 0.231 55.052 54.840 -0.031 0.000 0.845 117 L CB 1.071 43.122 42.059 -0.012 0.000 1.119 117 L HN 0.836 nan 8.230 nan 0.000 0.464 118 T N -1.426 113.194 114.554 0.110 0.000 3.226 118 T HA 0.348 4.698 4.350 -0.000 0.000 0.378 118 T C -0.031 174.818 174.700 0.249 0.000 1.380 118 T CA -0.831 61.402 62.100 0.222 0.000 1.396 118 T CB 0.602 69.603 68.868 0.223 0.000 1.044 118 T HN 0.665 nan 8.240 nan 0.000 0.586 119 T N -0.848 113.814 114.554 0.180 0.000 2.937 119 T HA 0.575 4.924 4.350 -0.000 0.000 0.283 119 T C 0.581 175.246 174.700 -0.058 0.000 1.012 119 T CA -0.835 61.301 62.100 0.059 0.000 0.997 119 T CB 1.857 70.744 68.868 0.031 0.000 1.136 119 T HN 0.121 nan 8.240 nan 0.000 0.551 120 E N 0.334 120.474 120.200 -0.099 0.000 2.307 120 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 120 E C 0.862 177.391 176.600 -0.119 0.000 0.975 120 E CA 0.424 56.719 56.400 -0.174 0.000 0.878 120 E CB 0.297 29.916 29.700 -0.136 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.696 114.965 115.700 -0.066 0.000 2.595 121 S HA 0.382 4.852 4.470 -0.000 0.000 0.281 121 S C 0.767 175.353 174.600 -0.024 0.000 1.117 121 S CA -0.706 57.467 58.200 -0.046 0.000 0.873 121 S CB 1.081 64.258 63.200 -0.038 0.000 1.108 121 S HN -0.148 nan 8.310 nan 0.000 0.477 122 I N 1.192 121.748 120.570 -0.024 0.000 2.286 122 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 122 I C 2.647 178.765 176.117 0.002 0.000 1.115 122 I CA 1.747 63.039 61.300 -0.014 0.000 1.392 122 I CB -0.871 37.106 38.000 -0.038 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.212 121.409 120.200 -0.005 0.000 2.065 123 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 123 E C 2.156 178.764 176.600 0.013 0.000 1.016 123 E CA 1.955 58.358 56.400 0.005 0.000 0.818 123 E CB -0.302 29.395 29.700 -0.004 0.000 0.749 123 E HN 0.577 nan 8.360 nan 0.000 0.453 124 Q N -0.458 119.345 119.800 0.006 0.000 2.079 124 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 124 Q C 2.278 178.291 176.000 0.022 0.000 0.974 124 Q CA 1.326 57.135 55.803 0.011 0.000 0.840 124 Q CB -0.245 28.495 28.738 0.004 0.000 0.898 124 Q HN 0.449 nan 8.270 nan 0.000 0.430 125 A N 1.337 124.173 122.820 0.026 0.000 1.908 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 125 A C 2.019 179.633 177.584 0.050 0.000 1.181 125 A CA 1.260 53.319 52.037 0.037 0.000 0.627 125 A CB -0.643 18.382 19.000 0.042 0.000 0.818 125 A HN 0.300 nan 8.150 nan 0.000 0.445 126 I N -0.061 120.546 120.570 0.062 0.000 2.264 126 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 126 I C 2.166 178.312 176.117 0.049 0.000 1.111 126 I CA 1.614 62.960 61.300 0.077 0.000 1.382 126 I CB -1.568 36.486 38.000 0.090 0.000 1.060 126 I HN 0.479 nan 8.210 nan 0.000 0.418 127 E N 0.827 121.048 120.200 0.035 0.000 2.204 127 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 127 E C 1.953 178.566 176.600 0.021 0.000 0.989 127 E CA 0.828 57.243 56.400 0.025 0.000 0.824 127 E CB 0.007 29.719 29.700 0.020 0.000 0.756 127 E HN 0.488 nan 8.360 nan 0.000 0.477 128 R N -0.477 120.036 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 128 R C 0.849 177.155 176.300 0.010 0.000 0.905 128 R CA 0.227 56.337 56.100 0.015 0.000 1.067 128 R CB 0.836 31.146 30.300 0.017 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.637 123.467 122.820 0.016 0.000 2.577 129 A HA 0.450 4.770 4.320 -0.000 0.000 0.280 129 A C 0.753 178.339 177.584 0.003 0.000 1.331 129 A CA 0.194 52.236 52.037 0.009 0.000 0.935 129 A CB 0.075 19.090 19.000 0.024 0.000 1.082 129 A HN 0.294 nan 8.150 nan 0.000 0.525 130 G N -0.631 108.171 108.800 0.003 0.000 2.245 130 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.130 130 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.130 130 G C 0.223 175.126 174.900 0.005 0.000 1.040 130 G CA 0.562 45.661 45.100 -0.000 0.000 0.713 130 G HN 1.369 nan 8.290 nan 0.000 0.488 131 T N -3.217 111.343 114.554 0.010 0.000 2.442 131 T HA 0.504 4.854 4.350 -0.000 0.000 0.196 131 T C 1.573 176.280 174.700 0.010 0.000 0.744 131 T CA 0.660 62.768 62.100 0.012 0.000 1.320 131 T CB 0.399 69.278 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.421 121.828 120.400 0.012 0.000 2.059 132 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 132 K C 1.824 178.430 176.600 0.009 0.000 1.050 132 K CA 1.763 58.056 56.287 0.010 0.000 0.927 132 K CB -0.587 31.920 32.500 0.011 0.000 0.714 132 K HN 0.595 nan 8.250 nan 0.000 0.447 133 A N 1.132 123.959 122.820 0.011 0.000 2.797 133 A HA 0.416 4.736 4.320 -0.000 0.000 0.287 133 A C 0.691 178.280 177.584 0.009 0.000 1.369 133 A CA 0.335 52.378 52.037 0.010 0.000 0.968 133 A CB -0.724 18.283 19.000 0.013 0.000 1.069 133 A HN 0.434 nan 8.150 nan 0.000 0.571 134 G N 0.408 109.212 108.800 0.006 0.000 2.569 134 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.259 134 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.259 134 G C -0.213 174.688 174.900 0.001 0.000 1.263 134 G CA 0.043 45.145 45.100 0.003 0.000 0.928 134 G HN 0.823 nan 8.290 nan 0.000 0.572 135 N N 0.449 119.147 118.700 -0.003 0.000 2.617 135 N HA 0.261 5.001 4.740 -0.000 0.000 0.263 135 N C 1.151 176.652 175.510 -0.014 0.000 1.074 135 N CA -0.478 52.566 53.050 -0.009 0.000 0.841 135 N CB 1.126 39.606 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.102 121.492 120.400 -0.016 0.000 2.286 136 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 136 K C 1.489 178.064 176.600 -0.041 0.000 1.045 136 K CA 1.247 57.521 56.287 -0.023 0.000 0.935 136 K CB 0.064 32.549 32.500 -0.026 0.000 0.737 136 K HN 0.609 nan 8.250 nan 0.000 0.460 137 G N 1.138 109.909 108.800 -0.048 0.000 2.484 137 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 137 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 137 G C 1.619 176.490 174.900 -0.049 0.000 1.219 137 G CA 1.080 46.144 45.100 -0.061 0.000 0.791 137 G HN 0.367 nan 8.290 nan 0.000 0.550 138 A N 0.509 123.308 122.820 -0.035 0.000 1.940 138 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 138 A C 2.180 179.751 177.584 -0.021 0.000 1.176 138 A CA 2.142 54.163 52.037 -0.027 0.000 0.631 138 A CB -0.463 18.526 19.000 -0.019 0.000 0.814 138 A HN 0.548 nan 8.150 nan 0.000 0.446 139 E N -0.138 120.052 120.200 -0.017 0.000 2.072 139 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 139 E C 2.127 178.722 176.600 -0.008 0.000 0.985 139 E CA 0.960 57.354 56.400 -0.009 0.000 0.801 139 E CB -0.262 29.436 29.700 -0.002 0.000 0.750 139 E HN 0.522 nan 8.360 nan 0.000 0.452 140 A N 1.335 124.143 122.820 -0.019 0.000 1.902 140 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 140 A C 2.415 179.985 177.584 -0.024 0.000 1.181 140 A CA 1.763 53.788 52.037 -0.020 0.000 0.623 140 A CB -0.794 18.177 19.000 -0.048 0.000 0.818 140 A HN 0.424 nan 8.150 nan 0.000 0.443 141 A N -0.536 122.264 122.820 -0.033 0.000 1.883 141 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 141 A C 2.042 179.616 177.584 -0.018 0.000 1.186 141 A CA 1.833 53.851 52.037 -0.032 0.000 0.624 141 A CB -0.592 18.386 19.000 -0.036 0.000 0.822 141 A HN 0.398 nan 8.150 nan 0.000 0.444 142 L N 0.399 121.614 121.223 -0.013 0.000 2.017 142 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 142 L C 3.031 179.900 176.870 -0.002 0.000 1.073 142 L CA 2.641 57.477 54.840 -0.006 0.000 0.745 142 L CB -1.441 40.616 42.059 -0.004 0.000 0.894 142 L HN 0.665 nan 8.230 nan 0.000 0.432 143 T N -3.383 111.172 114.554 0.001 0.000 2.849 143 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 143 T C 1.881 176.585 174.700 0.005 0.000 1.066 143 T CA 1.042 63.145 62.100 0.006 0.000 1.130 143 T CB -0.557 68.320 68.868 0.014 0.000 0.864 143 T HN 0.265 nan 8.240 nan 0.000 0.481 144 A N 2.180 125.000 122.820 0.000 0.000 1.845 144 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 144 A C 2.439 180.024 177.584 0.001 0.000 1.195 144 A CA 1.480 53.516 52.037 -0.001 0.000 0.616 144 A CB -1.008 17.985 19.000 -0.012 0.000 0.832 144 A HN 0.514 nan 8.150 nan 0.000 0.443 145 L N -0.803 120.419 121.223 -0.001 0.000 1.971 145 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 145 L C 2.723 179.595 176.870 0.004 0.000 1.072 145 L CA 2.187 57.028 54.840 0.002 0.000 0.758 145 L CB -0.791 41.269 42.059 0.000 0.000 0.889 145 L HN 0.619 nan 8.230 nan 0.000 0.433 146 E N -0.254 119.948 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 146 E C 2.344 178.947 176.600 0.004 0.000 1.008 146 E CA 1.530 57.932 56.400 0.003 0.000 0.810 146 E CB 0.046 29.748 29.700 0.003 0.000 0.739 146 E HN 0.293 nan 8.360 nan 0.000 0.456 147 M N 0.290 119.893 119.600 0.005 0.000 2.117 147 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 147 M C 2.340 178.644 176.300 0.007 0.000 1.065 147 M CA 1.251 56.555 55.300 0.006 0.000 1.114 147 M CB -0.810 31.794 32.600 0.007 0.000 1.361 147 M HN 0.258 nan 8.290 nan 0.000 0.408 148 I N 0.586 121.161 120.570 0.008 0.000 2.151 148 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 148 I C 1.965 178.086 176.117 0.007 0.000 1.080 148 I CA 1.375 62.681 61.300 0.009 0.000 1.339 148 I CB -0.623 37.383 38.000 0.012 0.000 1.039 148 I HN 0.333 nan 8.210 nan 0.000 0.409 149 N N 0.327 119.030 118.700 0.006 0.000 2.171 149 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 149 N C 1.874 177.386 175.510 0.003 0.000 1.021 149 N CA 1.018 54.071 53.050 0.004 0.000 0.854 149 N CB -0.616 37.873 38.487 0.004 0.000 0.994 149 N HN 0.139 nan 8.380 nan 0.000 0.426 150 V N 1.591 121.507 119.914 0.003 0.000 2.332 150 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 150 V C 2.322 178.418 176.094 0.002 0.000 1.055 150 V CA 1.329 63.631 62.300 0.003 0.000 1.038 150 V CB -0.560 31.264 31.823 0.003 0.000 0.651 150 V HN 0.242 nan 8.190 nan 0.000 0.450 151 L N -0.343 120.882 121.223 0.003 0.000 1.988 151 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 151 L C 2.606 179.477 176.870 0.003 0.000 1.071 151 L CA 2.087 56.929 54.840 0.003 0.000 0.744 151 L CB -0.706 41.356 42.059 0.005 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.652 121.054 120.400 0.003 0.000 2.207 152 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 152 K C 1.378 177.979 176.600 0.002 0.000 1.046 152 K CA 1.578 57.867 56.287 0.003 0.000 0.929 152 K CB -0.132 32.370 32.500 0.003 0.000 0.720 152 K HN 0.332 nan 8.250 nan 0.000 0.463 153 A N 1.147 123.968 122.820 0.002 0.000 2.416 153 A HA 0.254 4.574 4.320 -0.000 0.000 0.252 153 A C 0.111 177.695 177.584 0.000 0.000 1.353 153 A CA -0.060 51.977 52.037 0.001 0.000 0.996 153 A CB -0.795 18.206 19.000 0.001 0.000 0.961 153 A HN 0.390 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494