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 3cme_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 1 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 2 H N 1.881 120.928 119.070 -0.039 0.000 2.529 2 H HA 0.823 5.379 4.556 -0.000 0.000 0.348 2 H C -0.190 175.148 175.328 0.017 0.000 1.152 2 H CA -0.750 55.317 56.048 0.032 0.000 1.202 2 H CB 2.015 31.828 29.762 0.084 0.000 1.562 2 H HN 0.753 nan 8.280 nan 0.000 0.515 3 A N 4.102 127.026 122.820 0.172 0.000 2.249 3 A HA 0.350 4.670 4.320 -0.000 0.000 0.314 3 A C -0.589 177.064 177.584 0.114 0.000 1.290 3 A CA -0.539 51.552 52.037 0.090 0.000 0.893 3 A CB 0.136 19.162 19.000 0.044 0.000 1.165 3 A HN 0.569 nan 8.150 nan 0.000 0.530 4 L N 3.284 124.566 121.223 0.099 0.000 2.307 4 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 4 L C -0.878 176.049 176.870 0.096 0.000 1.051 4 L CA -0.584 54.327 54.840 0.119 0.000 0.804 4 L CB 1.751 43.861 42.059 0.084 0.000 1.197 4 L HN 0.458 nan 8.230 nan 0.000 0.431 5 V N 3.353 123.328 119.914 0.102 0.000 2.686 5 V HA 0.268 4.388 4.120 -0.000 0.000 0.306 5 V C -0.417 175.746 176.094 0.114 0.000 1.065 5 V CA -0.720 61.636 62.300 0.094 0.000 0.894 5 V CB 1.855 33.712 31.823 0.057 0.000 1.004 5 V HN 0.703 nan 8.190 nan 0.000 0.424 6 Q N 2.613 122.488 119.800 0.125 0.000 2.279 6 Q HA 0.519 4.859 4.340 -0.000 0.000 0.256 6 Q C -0.061 176.016 176.000 0.129 0.000 0.937 6 Q CA -0.160 55.719 55.803 0.127 0.000 0.933 6 Q CB 1.133 29.932 28.738 0.102 0.000 1.189 6 Q HN 0.774 nan 8.270 nan 0.000 0.417 7 L N 2.587 123.897 121.223 0.144 0.000 2.717 7 L HA 0.320 4.660 4.340 -0.000 0.000 0.239 7 L C 0.357 177.322 176.870 0.159 0.000 1.086 7 L CA 0.064 55.000 54.840 0.160 0.000 0.897 7 L CB 0.521 42.679 42.059 0.164 0.000 1.214 7 L HN 0.448 nan 8.230 nan 0.000 0.508 8 R N 0.379 120.982 120.500 0.172 0.000 2.460 8 R HA 0.464 4.804 4.340 -0.000 0.000 0.303 8 R C 0.285 176.703 176.300 0.197 0.000 0.968 8 R CA -0.400 55.818 56.100 0.197 0.000 0.889 8 R CB 1.611 32.069 30.300 0.263 0.000 1.123 8 R HN -0.012 nan 8.270 nan 0.000 0.455 9 G N 0.804 109.688 108.800 0.140 0.000 2.661 9 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.272 9 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.272 9 G C 0.562 175.486 174.900 0.040 0.000 1.296 9 G CA -0.120 45.026 45.100 0.077 0.000 0.998 9 G HN 0.849 nan 8.290 nan 0.000 0.553 10 E N -2.023 118.165 120.200 -0.021 0.000 2.364 10 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 10 E C 0.568 177.121 176.600 -0.079 0.000 0.990 10 E CA -0.340 56.009 56.400 -0.086 0.000 0.886 10 E CB 0.097 29.740 29.700 -0.095 0.000 0.866 10 E HN 0.158 nan 8.360 nan 0.000 0.493 11 V N 3.044 122.938 119.914 -0.034 0.000 2.655 11 V HA -0.054 4.066 4.120 -0.000 0.000 0.300 11 V C 0.382 176.460 176.094 -0.027 0.000 1.044 11 V CA 0.132 62.414 62.300 -0.030 0.000 1.095 11 V CB 0.280 32.096 31.823 -0.011 0.000 0.952 11 V HN 0.451 nan 8.190 nan 0.000 0.485 12 N N 0.760 119.431 118.700 -0.049 0.000 2.863 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.245 12 N C -0.049 175.400 175.510 -0.101 0.000 1.001 12 N CA 1.496 54.509 53.050 -0.062 0.000 0.901 12 N CB -0.761 37.710 38.487 -0.026 0.000 1.124 12 N HN 0.852 nan 8.380 nan 0.000 0.582 13 M N 1.824 121.341 119.600 -0.139 0.000 2.180 13 M HA 0.107 4.587 4.480 -0.000 0.000 0.358 13 M C 0.373 176.526 176.300 -0.245 0.000 1.233 13 M CA -0.300 54.825 55.300 -0.293 0.000 1.114 13 M CB 0.559 32.864 32.600 -0.492 0.000 1.594 13 M HN 0.029 nan 8.290 nan 0.000 0.467 14 H N 3.604 122.566 119.070 -0.180 0.000 3.073 14 H HA -0.054 4.502 4.556 -0.000 0.000 0.340 14 H C 0.847 176.086 175.328 -0.148 0.000 1.054 14 H CA 0.951 56.930 56.048 -0.116 0.000 1.372 14 H CB 0.638 30.356 29.762 -0.073 0.000 1.314 14 H HN 0.810 nan 8.280 nan 0.000 0.603 15 T N 1.564 116.146 114.554 0.048 0.000 2.732 15 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 15 T C 1.620 176.295 174.700 -0.041 0.000 1.040 15 T CA 1.324 63.410 62.100 -0.023 0.000 1.145 15 T CB -0.113 68.746 68.868 -0.014 0.000 0.866 15 T HN 0.729 nan 8.240 nan 0.000 0.427 16 D N 1.581 121.964 120.400 -0.028 0.000 2.178 16 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 16 D C 1.993 178.255 176.300 -0.064 0.000 0.980 16 D CA 0.857 54.827 54.000 -0.051 0.000 0.842 16 D CB -0.604 40.161 40.800 -0.058 0.000 0.948 16 D HN 0.398 nan 8.370 nan 0.000 0.472 17 I N 0.135 120.668 120.570 -0.062 0.000 2.315 17 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 17 I C 2.789 178.823 176.117 -0.138 0.000 1.117 17 I CA 0.905 62.154 61.300 -0.085 0.000 1.404 17 I CB -0.320 37.625 38.000 -0.092 0.000 1.071 17 I HN 0.081 nan 8.210 nan 0.000 0.419 18 Q N 0.621 120.325 119.800 -0.161 0.000 2.187 18 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 18 Q C 1.464 177.380 176.000 -0.141 0.000 0.957 18 Q CA 1.057 56.754 55.803 -0.177 0.000 0.857 18 Q CB 0.206 28.835 28.738 -0.182 0.000 0.929 18 Q HN 0.434 nan 8.270 nan 0.000 0.453 19 D N -0.184 120.151 120.400 -0.109 0.000 2.264 19 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 19 D C 1.511 177.753 176.300 -0.098 0.000 0.966 19 D CA 1.148 55.090 54.000 -0.097 0.000 0.864 19 D CB 0.091 40.849 40.800 -0.070 0.000 0.933 19 D HN 0.238 nan 8.370 nan 0.000 0.499 20 T N 1.022 115.521 114.554 -0.091 0.000 2.770 20 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 20 T C 2.235 176.888 174.700 -0.079 0.000 1.039 20 T CA 0.244 62.299 62.100 -0.075 0.000 1.142 20 T CB -0.126 68.707 68.868 -0.058 0.000 0.868 20 T HN 0.117 nan 8.240 nan 0.000 0.435 21 L N 0.795 121.960 121.223 -0.096 0.000 2.129 21 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 21 L C 2.619 179.395 176.870 -0.157 0.000 1.087 21 L CA 1.515 56.298 54.840 -0.095 0.000 0.757 21 L CB -0.509 41.488 42.059 -0.103 0.000 0.896 21 L HN 0.379 nan 8.230 nan 0.000 0.434 22 E N -0.571 119.490 120.200 -0.232 0.000 2.152 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 22 E C 2.294 178.784 176.600 -0.183 0.000 0.983 22 E CA 0.854 57.025 56.400 -0.383 0.000 0.818 22 E CB 0.018 29.493 29.700 -0.375 0.000 0.758 22 E HN 0.486 nan 8.360 nan 0.000 0.467 23 M N 0.142 119.684 119.600 -0.096 0.000 2.254 23 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 23 M C 1.386 177.692 176.300 0.010 0.000 1.066 23 M CA 0.977 56.256 55.300 -0.034 0.000 1.123 23 M CB 0.144 32.717 32.600 -0.044 0.000 1.388 23 M HN 0.078 nan 8.290 nan 0.000 0.425 24 L N 0.921 122.148 121.223 0.006 0.000 2.715 24 L HA 0.054 4.394 4.340 -0.000 0.000 0.238 24 L C 0.104 177.011 176.870 0.063 0.000 1.212 24 L CA -0.275 54.604 54.840 0.063 0.000 1.017 24 L CB -0.801 41.293 42.059 0.059 0.000 1.269 24 L HN 0.398 nan 8.230 nan 0.000 0.452 25 N N 1.229 119.966 118.700 0.062 0.000 2.693 25 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 25 N C -0.059 175.578 175.510 0.212 0.000 1.119 25 N CA 1.234 54.381 53.050 0.161 0.000 0.717 25 N CB -1.171 37.411 38.487 0.158 0.000 1.071 25 N HN 0.591 nan 8.380 nan 0.000 0.555 26 I N -2.035 118.568 120.570 0.055 0.000 2.378 26 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 26 I C 0.279 176.367 176.117 -0.049 0.000 0.992 26 I CA -0.586 60.801 61.300 0.145 0.000 1.154 26 I CB 1.235 39.298 38.000 0.106 0.000 1.315 26 I HN -0.095 nan 8.210 nan 0.000 0.448 27 H N 4.796 123.886 119.070 0.032 0.000 2.923 27 H HA 0.469 5.025 4.556 -0.000 0.000 0.268 27 H C -0.757 174.194 175.328 -0.628 0.000 1.148 27 H CA -0.181 55.728 56.048 -0.231 0.000 1.146 27 H CB 0.231 29.862 29.762 -0.219 0.000 1.607 27 H HN 0.567 nan 8.280 nan 0.000 0.566 28 H N -1.147 117.822 119.070 -0.168 0.000 3.017 28 H HA 0.234 4.790 4.556 -0.000 0.000 0.346 28 H C -0.540 174.636 175.328 -0.252 0.000 1.286 28 H CA -0.891 54.941 56.048 -0.359 0.000 1.120 28 H CB 1.692 30.961 29.762 -0.823 0.000 1.860 28 H HN -0.139 nan 8.280 nan 0.000 0.542 29 V N 2.175 122.080 119.914 -0.016 0.000 2.740 29 V HA -0.082 4.038 4.120 -0.000 0.000 0.303 29 V C 0.542 176.662 176.094 0.043 0.000 1.054 29 V CA 0.471 62.787 62.300 0.027 0.000 1.106 29 V CB 0.293 32.137 31.823 0.034 0.000 0.957 29 V HN 0.905 nan 8.190 nan 0.000 0.486 30 N N 1.143 119.904 118.700 0.102 0.000 2.948 30 N HA -0.177 4.563 4.740 -0.000 0.000 0.239 30 N C 0.033 175.701 175.510 0.264 0.000 0.954 30 N CA 1.128 54.264 53.050 0.142 0.000 0.941 30 N CB -1.578 36.968 38.487 0.098 0.000 1.101 30 N HN 0.898 nan 8.380 nan 0.000 0.579 31 H N -0.391 118.732 119.070 0.087 0.000 2.562 31 H HA 0.432 4.988 4.556 -0.000 0.000 0.314 31 H C 0.047 175.417 175.328 0.070 0.000 1.079 31 H CA -0.409 55.692 56.048 0.088 0.000 1.349 31 H CB 1.276 31.121 29.762 0.139 0.000 1.432 31 H HN 0.273 nan 8.280 nan 0.000 0.479 32 C N 3.858 123.223 119.300 0.110 0.000 2.366 32 C HA 0.531 4.991 4.460 -0.000 0.000 0.345 32 C C 0.374 175.392 174.990 0.045 0.000 1.209 32 C CA -0.067 58.991 59.018 0.068 0.000 2.050 32 C CB 1.048 28.807 27.740 0.033 0.000 2.359 32 C HN 0.843 nan 8.230 nan 0.000 0.527 33 T N 4.729 119.312 114.554 0.048 0.000 2.909 33 T HA 0.594 4.944 4.350 -0.000 0.000 0.299 33 T C -1.323 173.385 174.700 0.014 0.000 1.073 33 T CA -0.486 61.633 62.100 0.032 0.000 0.999 33 T CB 0.877 69.777 68.868 0.053 0.000 1.098 33 T HN 0.668 nan 8.240 nan 0.000 0.477 34 L N 4.434 125.648 121.223 -0.015 0.000 2.283 34 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 34 L C -0.016 176.796 176.870 -0.097 0.000 1.033 34 L CA -0.999 53.818 54.840 -0.038 0.000 0.848 34 L CB 1.312 43.341 42.059 -0.050 0.000 1.226 34 L HN 0.379 nan 8.230 nan 0.000 0.429 35 V N 5.379 125.221 119.914 -0.120 0.000 2.547 35 V HA 0.633 4.753 4.120 -0.000 0.000 0.299 35 V C -2.226 173.642 176.094 -0.377 0.000 1.040 35 V CA -2.051 60.066 62.300 -0.305 0.000 0.913 35 V CB 2.292 33.973 31.823 -0.236 0.000 0.992 35 V HN 0.409 nan 8.190 nan 0.000 0.449 36 P HA 0.250 nan 4.420 nan 0.000 0.275 36 P C -1.047 176.039 177.300 -0.357 0.000 1.270 36 P CA -0.112 62.732 63.100 -0.427 0.000 0.791 36 P CB 0.358 31.798 31.700 -0.433 0.000 1.089 37 E N -0.228 119.835 120.200 -0.228 0.000 2.546 37 E HA 0.275 4.625 4.350 -0.000 0.000 0.227 37 E C -0.718 175.849 176.600 -0.055 0.000 1.009 37 E CA -0.213 56.081 56.400 -0.176 0.000 0.813 37 E CB 0.495 30.026 29.700 -0.283 0.000 1.269 37 E HN 0.328 nan 8.360 nan 0.000 0.432 38 T N 0.300 114.886 114.554 0.055 0.000 2.940 38 T HA 0.122 4.472 4.350 -0.000 0.000 0.288 38 T C 0.856 175.600 174.700 0.073 0.000 1.045 38 T CA -0.765 61.390 62.100 0.091 0.000 1.018 38 T CB 1.541 70.524 68.868 0.192 0.000 1.151 38 T HN 0.206 nan 8.240 nan 0.000 0.529 39 D N 0.964 121.387 120.400 0.039 0.000 2.092 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 39 D C 2.231 178.532 176.300 0.003 0.000 0.994 39 D CA 1.446 55.455 54.000 0.016 0.000 0.828 39 D CB -0.276 40.526 40.800 0.003 0.000 0.963 39 D HN 0.563 nan 8.370 nan 0.000 0.450 40 A N 0.664 123.471 122.820 -0.021 0.000 1.865 40 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 40 A C 2.118 179.628 177.584 -0.122 0.000 1.191 40 A CA 1.377 53.352 52.037 -0.104 0.000 0.623 40 A CB -1.385 17.503 19.000 -0.187 0.000 0.826 40 A HN 0.284 nan 8.150 nan 0.000 0.444 41 Y N -0.615 119.658 120.300 -0.044 0.000 2.403 41 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 41 Y C 2.658 178.516 175.900 -0.070 0.000 1.143 41 Y CA 1.514 59.581 58.100 -0.055 0.000 1.257 41 Y CB -0.167 38.257 38.460 -0.059 0.000 0.984 41 Y HN 0.248 nan 8.280 nan 0.000 0.550 42 R N -0.373 120.170 120.500 0.071 0.000 2.062 42 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 42 R C 2.671 178.965 176.300 -0.011 0.000 1.128 42 R CA 1.201 57.310 56.100 0.016 0.000 0.960 42 R CB -0.927 29.383 30.300 0.017 0.000 0.855 42 R HN 0.405 nan 8.270 nan 0.000 0.432 43 G N 0.969 109.759 108.800 -0.017 0.000 2.529 43 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 43 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 43 G C 1.382 176.264 174.900 -0.030 0.000 1.177 43 G CA 1.324 46.408 45.100 -0.026 0.000 0.773 43 G HN 0.166 nan 8.290 nan 0.000 0.573 44 M N 0.485 120.062 119.600 -0.038 0.000 2.180 44 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 44 M C 2.932 179.211 176.300 -0.035 0.000 1.071 44 M CA 2.266 57.546 55.300 -0.034 0.000 1.096 44 M CB -1.118 31.465 32.600 -0.028 0.000 1.276 44 M HN 0.253 nan 8.290 nan 0.000 0.426 45 V N -1.123 118.754 119.914 -0.062 0.000 2.453 45 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 45 V C 2.379 178.371 176.094 -0.169 0.000 1.068 45 V CA 1.919 64.111 62.300 -0.179 0.000 1.070 45 V CB -1.900 29.705 31.823 -0.363 0.000 0.664 45 V HN 0.452 nan 8.190 nan 0.000 0.461 46 A N 0.400 123.170 122.820 -0.083 0.000 1.897 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 46 A C 2.386 179.991 177.584 0.035 0.000 1.181 46 A CA 1.770 53.803 52.037 -0.006 0.000 0.620 46 A CB -0.595 18.413 19.000 0.012 0.000 0.821 46 A HN 0.589 nan 8.150 nan 0.000 0.443 47 K N -0.264 120.148 120.400 0.019 0.000 2.360 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 47 K C 0.502 177.154 176.600 0.087 0.000 1.046 47 K CA 1.268 57.578 56.287 0.037 0.000 0.945 47 K CB -0.023 32.479 32.500 0.004 0.000 0.750 47 K HN 0.286 nan 8.250 nan 0.000 0.464 48 V N 1.228 121.197 119.914 0.093 0.000 3.319 48 V HA -0.024 4.096 4.120 -0.000 0.000 0.317 48 V C 1.373 177.605 176.094 0.230 0.000 1.411 48 V CA -0.091 62.315 62.300 0.176 0.000 1.112 48 V CB 0.080 31.969 31.823 0.110 0.000 1.031 48 V HN 0.372 nan 8.190 nan 0.000 0.448 49 N N 2.046 120.856 118.700 0.183 0.000 2.182 49 N HA -0.243 4.497 4.740 -0.000 0.000 0.192 49 N C 1.128 176.733 175.510 0.159 0.000 1.007 49 N CA 2.119 55.302 53.050 0.220 0.000 0.873 49 N CB 0.131 38.724 38.487 0.176 0.000 0.998 49 N HN 0.556 nan 8.380 nan 0.000 0.436 50 D N -1.682 118.767 120.400 0.083 0.000 2.360 50 D HA 0.014 4.654 4.640 -0.000 0.000 0.210 50 D C 0.464 176.496 176.300 -0.446 0.000 1.047 50 D CA 0.215 54.099 54.000 -0.192 0.000 0.854 50 D CB 0.018 40.618 40.800 -0.334 0.000 0.936 50 D HN 0.340 nan 8.370 nan 0.000 0.514 51 F N 0.474 120.460 119.950 0.061 0.000 2.706 51 F HA 0.085 4.612 4.527 -0.000 0.000 0.313 51 F C 0.893 176.732 175.800 0.066 0.000 1.096 51 F CA -0.470 57.559 58.000 0.048 0.000 1.219 51 F CB 0.568 39.590 39.000 0.035 0.000 1.051 51 F HN -0.246 nan 8.300 nan 0.000 0.568 52 V N -1.324 118.730 119.914 0.235 0.000 3.284 52 V HA 0.976 5.096 4.120 -0.000 0.000 0.309 52 V C -0.682 175.520 176.094 0.181 0.000 1.190 52 V CA -0.989 61.438 62.300 0.212 0.000 1.038 52 V CB 1.423 33.393 31.823 0.244 0.000 1.198 52 V HN -0.052 nan 8.190 nan 0.000 0.465 53 A N 1.380 124.297 122.820 0.161 0.000 2.466 53 A HA 0.861 5.181 4.320 -0.000 0.000 0.284 53 A C -1.024 176.550 177.584 -0.017 0.000 1.049 53 A CA -0.343 51.678 52.037 -0.026 0.000 0.760 53 A CB 0.824 19.738 19.000 -0.143 0.000 1.274 53 A HN 1.958 nan 8.150 nan 0.000 0.412 54 F N 0.811 120.659 119.950 -0.171 0.000 2.726 54 F HA 1.004 5.531 4.527 -0.000 0.000 0.324 54 F C 0.312 175.973 175.800 -0.232 0.000 1.140 54 F CA -0.525 57.368 58.000 -0.179 0.000 0.964 54 F CB 1.065 39.999 39.000 -0.111 0.000 1.399 54 F HN 1.471 nan 8.300 nan 0.000 0.491 55 G N -0.071 108.639 108.800 -0.150 0.000 2.341 55 G HA2 0.310 4.270 3.960 -0.000 0.000 0.293 55 G HA3 0.310 4.270 3.960 -0.000 0.000 0.293 55 G C -2.368 172.485 174.900 -0.078 0.000 1.298 55 G CA -0.913 44.002 45.100 -0.309 0.000 0.868 55 G HN 0.993 nan 8.290 nan 0.000 0.540 56 E N 1.224 121.471 120.200 0.079 0.000 2.134 56 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 56 E C -2.212 174.437 176.600 0.082 0.000 0.959 56 E CA -2.024 54.493 56.400 0.194 0.000 0.783 56 E CB 2.153 31.988 29.700 0.225 0.000 1.095 56 E HN 0.279 nan 8.360 nan 0.000 0.399 57 P HA 0.068 nan 4.420 nan 0.000 0.278 57 P C -0.636 176.684 177.300 0.032 0.000 1.266 57 P CA -0.493 62.627 63.100 0.033 0.000 0.807 57 P CB 1.145 32.857 31.700 0.020 0.000 1.094 58 S N -0.198 115.518 115.700 0.028 0.000 2.601 58 S HA 0.083 4.553 4.470 -0.000 0.000 0.271 58 S C 1.417 176.036 174.600 0.032 0.000 1.305 58 S CA -0.229 57.990 58.200 0.032 0.000 1.022 58 S CB 0.950 64.168 63.200 0.029 0.000 0.940 58 S HN 0.493 nan 8.310 nan 0.000 0.525 59 Q N 1.419 121.246 119.800 0.046 0.000 2.029 59 Q HA -0.254 4.086 4.340 -0.000 0.000 0.209 59 Q C 1.699 177.723 176.000 0.040 0.000 0.999 59 Q CA 2.655 58.493 55.803 0.058 0.000 0.857 59 Q CB -0.699 28.095 28.738 0.093 0.000 0.926 59 Q HN 0.901 nan 8.270 nan 0.000 0.415 60 E N -0.588 119.633 120.200 0.035 0.000 2.045 60 E HA -0.274 4.076 4.350 -0.000 0.000 0.212 60 E C 2.103 178.712 176.600 0.015 0.000 1.039 60 E CA 1.986 58.400 56.400 0.024 0.000 0.860 60 E CB -0.579 29.133 29.700 0.020 0.000 0.776 60 E HN 0.458 nan 8.360 nan 0.000 0.467 61 T N 1.765 116.327 114.554 0.014 0.000 2.624 61 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 61 T C 1.872 176.573 174.700 0.001 0.000 1.041 61 T CA 1.543 63.647 62.100 0.007 0.000 1.159 61 T CB -0.484 68.389 68.868 0.008 0.000 0.863 61 T HN 0.058 nan 8.240 nan 0.000 0.434 62 L N 1.140 122.365 121.223 0.003 0.000 2.129 62 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 62 L C 2.250 179.114 176.870 -0.011 0.000 1.087 62 L CA 1.770 56.606 54.840 -0.006 0.000 0.757 62 L CB -0.559 41.496 42.059 -0.008 0.000 0.896 62 L HN 0.324 nan 8.230 nan 0.000 0.434 63 E N -1.406 118.794 120.200 -0.000 0.000 2.028 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 63 E C 1.933 178.527 176.600 -0.010 0.000 0.984 63 E CA 1.685 58.084 56.400 -0.001 0.000 0.800 63 E CB -0.185 29.522 29.700 0.012 0.000 0.758 63 E HN 0.546 nan 8.360 nan 0.000 0.448 64 T N 1.075 115.624 114.554 -0.008 0.000 2.607 64 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 64 T C 2.100 176.786 174.700 -0.024 0.000 1.049 64 T CA 1.395 63.487 62.100 -0.014 0.000 1.162 64 T CB -0.530 68.331 68.868 -0.012 0.000 0.863 64 T HN -0.034 nan 8.240 nan 0.000 0.424 65 V N 1.306 121.206 119.914 -0.023 0.000 2.332 65 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 65 V C 2.539 178.606 176.094 -0.045 0.000 1.055 65 V CA 1.492 63.774 62.300 -0.031 0.000 1.038 65 V CB -0.647 31.162 31.823 -0.024 0.000 0.651 65 V HN 0.420 nan 8.190 nan 0.000 0.450 66 L N -0.522 120.674 121.223 -0.045 0.000 2.083 66 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 66 L C 2.564 179.389 176.870 -0.075 0.000 1.083 66 L CA 1.617 56.419 54.840 -0.063 0.000 0.752 66 L CB -0.530 41.496 42.059 -0.054 0.000 0.899 66 L HN 0.401 nan 8.230 nan 0.000 0.433 67 A N -1.633 121.155 122.820 -0.053 0.000 1.898 67 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 67 A C 2.348 179.895 177.584 -0.062 0.000 1.183 67 A CA 1.949 53.955 52.037 -0.052 0.000 0.622 67 A CB -0.641 18.342 19.000 -0.027 0.000 0.824 67 A HN 0.341 nan 8.150 nan 0.000 0.444 68 T N -1.868 112.653 114.554 -0.055 0.000 3.043 68 T HA 0.021 4.371 4.350 -0.000 0.000 0.263 68 T C 1.281 175.942 174.700 -0.065 0.000 1.094 68 T CA 0.965 63.032 62.100 -0.055 0.000 1.127 68 T CB -0.135 68.705 68.868 -0.047 0.000 0.905 68 T HN 0.336 nan 8.240 nan 0.000 0.490 69 R N 0.092 120.546 120.500 -0.076 0.000 2.527 69 R HA 0.458 4.798 4.340 -0.000 0.000 0.402 69 R C 0.102 176.330 176.300 -0.121 0.000 0.933 69 R CA -0.115 55.933 56.100 -0.088 0.000 1.171 69 R CB 0.056 30.316 30.300 -0.067 0.000 1.612 69 R HN 0.289 nan 8.270 nan 0.000 0.546 70 A N 1.348 124.081 122.820 -0.145 0.000 2.351 70 A HA 0.480 4.800 4.320 -0.000 0.000 0.257 70 A C -0.154 177.281 177.584 -0.249 0.000 1.087 70 A CA 0.119 52.043 52.037 -0.189 0.000 0.798 70 A CB 0.701 19.577 19.000 -0.208 0.000 1.033 70 A HN 0.165 nan 8.150 nan 0.000 0.488 71 E N 0.908 120.955 120.200 -0.255 0.000 2.393 71 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 71 E C -2.811 173.617 176.600 -0.287 0.000 0.918 71 E CA -1.893 54.347 56.400 -0.267 0.000 0.773 71 E CB 2.126 31.725 29.700 -0.167 0.000 1.275 71 E HN 0.418 nan 8.360 nan 0.000 0.451 72 P HA 0.075 nan 4.420 nan 0.000 0.276 72 P C 0.340 177.627 177.300 -0.022 0.000 1.252 72 P CA -0.526 62.517 63.100 -0.095 0.000 0.802 72 P CB 0.651 32.389 31.700 0.064 0.000 1.035 73 L N -0.126 121.122 121.223 0.041 0.000 2.191 73 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 73 L C 0.644 177.523 176.870 0.015 0.000 1.103 73 L CA 1.949 56.804 54.840 0.026 0.000 0.769 73 L CB -0.916 41.171 42.059 0.048 0.000 0.908 73 L HN 0.446 nan 8.230 nan 0.000 0.438 74 E N -2.118 118.098 120.200 0.027 0.000 2.366 74 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 74 E C -0.270 176.345 176.600 0.026 0.000 0.923 74 E CA -0.204 56.207 56.400 0.019 0.000 0.761 74 E CB 1.895 31.608 29.700 0.022 0.000 1.231 74 E HN 0.025 nan 8.360 nan 0.000 0.443 75 G N 1.831 110.640 108.800 0.015 0.000 2.699 75 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 75 G C -0.350 174.554 174.900 0.007 0.000 1.301 75 G CA -0.482 44.631 45.100 0.021 0.000 0.816 75 G HN 0.663 nan 8.290 nan 0.000 0.595 76 D N 0.518 120.925 120.400 0.011 0.000 2.339 76 D HA 0.342 4.982 4.640 -0.000 0.000 0.217 76 D C 1.842 178.147 176.300 0.008 0.000 1.050 76 D CA 0.813 54.810 54.000 -0.005 0.000 0.856 76 D CB 0.358 41.158 40.800 -0.000 0.000 0.922 76 D HN 0.908 nan 8.370 nan 0.000 0.518 77 A N 1.186 124.041 122.820 0.059 0.000 0.000 77 A HA 0.379 4.699 4.320 -0.000 0.000 0.000 77 A C 0.579 178.204 177.584 0.068 0.000 0.000 77 A CA 0.997 53.116 52.037 0.138 0.000 0.000 77 A CB 0.074 19.232 19.000 0.264 0.000 0.000 77 A HN 0.376 nan 8.150 nan 0.000 0.000 78 D N -3.007 nan 120.400 nan 0.000 0.000 78 D HA 0.436 5.076 4.640 -0.000 0.000 0.000 78 D C -1.157 175.044 176.300 -0.166 0.000 0.000 78 D CA -0.186 53.776 54.000 -0.064 0.000 0.000 78 D CB 0.078 40.882 40.800 0.008 0.000 0.000 78 D HN 0.650 nan 8.370 nan 0.000 0.000 79 V N 1.685 121.368 119.914 -0.386 0.000 2.368 79 V HA 0.560 4.680 4.120 -0.000 0.000 0.266 79 V C -0.693 175.315 176.094 -0.143 0.000 1.045 79 V CA -0.213 61.736 62.300 -0.584 0.000 0.899 79 V CB 0.034 31.377 31.823 -0.800 0.000 1.006 79 V HN 0.627 nan 8.190 nan 0.000 0.470 80 D N 1.762 122.221 120.400 0.097 0.000 2.732 80 D HA 0.325 4.965 4.640 -0.000 0.000 0.292 80 D C 0.557 176.973 176.300 0.193 0.000 1.135 80 D CA -0.753 53.314 54.000 0.112 0.000 1.071 80 D CB 0.765 41.627 40.800 0.104 0.000 1.457 80 D HN 0.142 nan 8.370 nan 0.000 0.547 81 D N -0.061 120.419 120.400 0.134 0.000 2.127 81 D HA -0.260 4.379 4.640 -0.000 0.000 0.190 81 D C 1.479 177.876 176.300 0.163 0.000 1.000 81 D CA 1.823 55.904 54.000 0.135 0.000 0.839 81 D CB -0.038 40.815 40.800 0.088 0.000 0.955 81 D HN 0.738 nan 8.370 nan 0.000 0.446 82 E N -0.040 120.246 120.200 0.143 0.000 2.049 82 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 82 E C 2.188 178.884 176.600 0.161 0.000 1.007 82 E CA 1.389 57.858 56.400 0.115 0.000 0.809 82 E CB -0.381 29.375 29.700 0.094 0.000 0.749 82 E HN 0.394 nan 8.360 nan 0.000 0.450 83 W N 0.859 122.210 121.300 0.084 0.000 2.298 83 W HA -0.338 4.322 4.660 -0.000 0.000 0.328 83 W C 2.204 178.838 176.519 0.191 0.000 1.259 83 W CA 2.431 59.884 57.345 0.180 0.000 1.251 83 W CB -0.648 28.899 29.460 0.145 0.000 1.161 83 W HN -0.004 nan 8.180 nan 0.000 0.466 84 V N 1.479 121.832 119.914 0.732 0.000 2.233 84 V HA -0.437 3.683 4.120 -0.000 0.000 0.252 84 V C 2.436 178.700 176.094 0.282 0.000 1.063 84 V CA 2.878 65.525 62.300 0.578 0.000 1.032 84 V CB -2.088 29.938 31.823 0.339 0.000 0.645 84 V HN 0.459 nan 8.190 nan 0.000 0.446 85 A N -0.517 122.402 122.820 0.164 0.000 1.940 85 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 85 A C 2.096 179.633 177.584 -0.078 0.000 1.176 85 A CA 2.090 54.160 52.037 0.055 0.000 0.631 85 A CB -0.520 18.504 19.000 0.039 0.000 0.814 85 A HN 0.725 nan 8.150 nan 0.000 0.446 86 E N -1.753 118.314 120.200 -0.222 0.000 2.435 86 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 86 E C 0.968 177.074 176.600 -0.823 0.000 1.029 86 E CA 0.656 56.749 56.400 -0.510 0.000 0.865 86 E CB 0.017 29.325 29.700 -0.654 0.000 0.833 86 E HN 0.771 nan 8.360 nan 0.000 0.510 87 H N -1.048 117.815 119.070 -0.344 0.000 3.400 87 H HA 0.183 4.739 4.556 -0.000 0.000 0.251 87 H C 0.759 176.033 175.328 -0.091 0.000 1.040 87 H CA 0.386 56.205 56.048 -0.382 0.000 1.175 87 H CB 0.863 30.018 29.762 -1.012 0.000 1.487 87 H HN -0.018 nan 8.280 nan 0.000 0.505 88 T N 0.567 115.211 114.554 0.149 0.000 2.891 88 T HA 0.120 4.470 4.350 -0.000 0.000 0.294 88 T C 0.841 175.632 174.700 0.152 0.000 1.065 88 T CA -0.497 61.763 62.100 0.267 0.000 0.936 88 T CB 1.271 70.405 68.868 0.444 0.000 1.415 88 T HN 0.062 nan 8.240 nan 0.000 0.572 89 D N -0.698 119.797 120.400 0.157 0.000 2.349 89 D HA 0.172 4.812 4.640 -0.000 0.000 0.214 89 D C -0.276 175.705 176.300 -0.532 0.000 1.063 89 D CA 0.393 54.261 54.000 -0.220 0.000 0.847 89 D CB 0.301 40.895 40.800 -0.344 0.000 0.933 89 D HN 0.371 nan 8.370 nan 0.000 0.513 90 Y N 0.283 120.621 120.300 0.063 0.000 2.679 90 Y HA 0.263 4.813 4.550 -0.000 0.000 0.331 90 Y C 1.497 177.426 175.900 0.050 0.000 1.183 90 Y CA -0.882 57.256 58.100 0.063 0.000 1.290 90 Y CB 0.715 39.227 38.460 0.087 0.000 1.489 90 Y HN -0.330 nan 8.280 nan 0.000 0.583 91 D N -0.963 119.559 120.400 0.204 0.000 2.525 91 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 91 D C -0.519 175.859 176.300 0.130 0.000 1.000 91 D CA 0.848 54.918 54.000 0.117 0.000 0.923 91 D CB 0.447 41.290 40.800 0.071 0.000 1.101 91 D HN 0.636 nan 8.370 nan 0.000 0.493 92 D N -0.419 120.070 120.400 0.149 0.000 2.559 92 D HA 0.198 4.838 4.640 -0.000 0.000 0.250 92 D C 1.328 177.698 176.300 0.117 0.000 1.135 92 D CA -0.707 53.365 54.000 0.120 0.000 0.955 92 D CB 1.473 42.322 40.800 0.082 0.000 1.442 92 D HN -0.180 nan 8.370 nan 0.000 0.471 93 I N 0.360 120.982 120.570 0.088 0.000 2.113 93 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 93 I C 2.284 178.424 176.117 0.038 0.000 1.064 93 I CA 1.741 63.072 61.300 0.052 0.000 1.320 93 I CB -0.379 37.640 38.000 0.031 0.000 1.028 93 I HN 0.358 nan 8.210 nan 0.000 0.406 94 S N 0.769 116.500 115.700 0.050 0.000 2.389 94 S HA -0.231 4.239 4.470 -0.000 0.000 0.231 94 S C 2.057 176.711 174.600 0.088 0.000 1.052 94 S CA 1.493 59.728 58.200 0.059 0.000 1.053 94 S CB -1.072 62.158 63.200 0.050 0.000 0.886 94 S HN 0.704 nan 8.310 nan 0.000 0.456 95 G N 1.923 110.786 108.800 0.105 0.000 2.480 95 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 95 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 95 G C 1.365 176.284 174.900 0.031 0.000 1.200 95 G CA 1.100 46.308 45.100 0.179 0.000 0.782 95 G HN 0.418 nan 8.290 nan 0.000 0.554 96 L N 1.649 122.756 121.223 -0.193 0.000 1.990 96 L HA -0.001 4.339 4.340 -0.000 0.000 0.213 96 L C 3.153 179.876 176.870 -0.244 0.000 1.072 96 L CA 2.485 57.018 54.840 -0.511 0.000 0.755 96 L CB -1.078 40.808 42.059 -0.288 0.000 0.889 96 L HN 0.296 nan 8.230 nan 0.000 0.432 97 A N -0.789 121.979 122.820 -0.087 0.000 1.896 97 A HA -0.364 3.956 4.320 -0.000 0.000 0.220 97 A C 2.334 179.916 177.584 -0.003 0.000 1.206 97 A CA 2.489 54.507 52.037 -0.032 0.000 0.647 97 A CB -1.494 17.517 19.000 0.019 0.000 0.828 97 A HN 0.617 nan 8.150 nan 0.000 0.455 98 F N 0.752 120.662 119.950 -0.066 0.000 2.102 98 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 98 F C 2.555 178.332 175.800 -0.038 0.000 1.105 98 F CA 1.298 59.280 58.000 -0.030 0.000 1.239 98 F CB -0.561 38.444 39.000 0.009 0.000 0.991 98 F HN 0.261 nan 8.300 nan 0.000 0.474 99 A N 0.799 123.574 122.820 -0.075 0.000 1.908 99 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 99 A C 2.310 179.772 177.584 -0.202 0.000 1.181 99 A CA 1.916 53.873 52.037 -0.133 0.000 0.627 99 A CB -1.203 17.703 19.000 -0.156 0.000 0.818 99 A HN 0.510 nan 8.150 nan 0.000 0.445 100 L N -0.930 120.173 121.223 -0.200 0.000 1.976 100 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 100 L C 2.627 179.392 176.870 -0.175 0.000 1.071 100 L CA 1.382 56.126 54.840 -0.160 0.000 0.746 100 L CB -0.778 41.202 42.059 -0.132 0.000 0.890 100 L HN 0.344 nan 8.230 nan 0.000 0.432 101 L N -0.030 121.074 121.223 -0.198 0.000 2.042 101 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 101 L C 2.754 179.471 176.870 -0.256 0.000 1.076 101 L CA 1.645 56.367 54.840 -0.196 0.000 0.749 101 L CB -0.546 41.407 42.059 -0.178 0.000 0.893 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 S N -1.278 114.181 115.700 -0.400 0.000 2.555 102 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 102 S C 0.603 175.079 174.600 -0.206 0.000 0.978 102 S CA 0.187 58.161 58.200 -0.377 0.000 0.934 102 S CB -0.257 62.573 63.200 -0.616 0.000 0.766 102 S HN 0.482 nan 8.310 nan 0.000 0.533 103 E N -0.204 119.890 120.200 -0.177 0.000 2.287 103 E HA -0.194 4.156 4.350 -0.000 0.000 0.229 103 E C 0.263 176.822 176.600 -0.069 0.000 1.194 103 E CA 0.578 56.905 56.400 -0.120 0.000 0.704 103 E CB -1.249 28.381 29.700 -0.116 0.000 1.216 103 E HN 0.550 nan 8.360 nan 0.000 0.381 104 E N -0.515 119.656 120.200 -0.048 0.000 2.290 104 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 104 E C 0.312 176.944 176.600 0.053 0.000 0.912 104 E CA 1.187 57.600 56.400 0.022 0.000 0.924 104 E CB 0.985 30.731 29.700 0.077 0.000 0.901 104 E HN 0.166 nan 8.360 nan 0.000 0.487 105 T N -0.827 113.748 114.554 0.034 0.000 2.900 105 T HA 0.495 4.845 4.350 -0.000 0.000 0.303 105 T C -0.993 173.705 174.700 -0.003 0.000 1.142 105 T CA -0.456 61.676 62.100 0.053 0.000 1.007 105 T CB 1.247 70.197 68.868 0.136 0.000 1.156 105 T HN 0.122 nan 8.240 nan 0.000 0.490 106 T N 1.944 116.508 114.554 0.016 0.000 2.925 106 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 106 T C 1.788 176.495 174.700 0.012 0.000 1.021 106 T CA -0.937 61.161 62.100 -0.003 0.000 1.042 106 T CB 0.947 69.823 68.868 0.013 0.000 1.037 106 T HN 0.530 nan 8.240 nan 0.000 0.481 107 L N 0.465 121.685 121.223 -0.006 0.000 2.129 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 107 L C 3.170 180.062 176.870 0.037 0.000 1.087 107 L CA 1.349 56.190 54.840 0.002 0.000 0.757 107 L CB -0.551 41.495 42.059 -0.022 0.000 0.896 107 L HN 0.729 nan 8.230 nan 0.000 0.434 108 R N -0.036 120.488 120.500 0.039 0.000 2.066 108 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 108 R C 2.196 178.540 176.300 0.073 0.000 1.131 108 R CA 1.292 57.425 56.100 0.054 0.000 0.955 108 R CB -0.195 30.136 30.300 0.051 0.000 0.851 108 R HN 0.436 nan 8.270 nan 0.000 0.432 109 E N 0.340 120.584 120.200 0.073 0.000 2.219 109 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 109 E C 1.052 177.725 176.600 0.121 0.000 0.998 109 E CA 0.858 57.312 56.400 0.090 0.000 0.818 109 E CB 0.105 29.860 29.700 0.092 0.000 0.741 109 E HN 0.303 nan 8.360 nan 0.000 0.477 110 Q N -0.511 119.371 119.800 0.137 0.000 2.201 110 Q HA 0.147 4.487 4.340 -0.000 0.000 0.217 110 Q C 0.664 176.801 176.000 0.230 0.000 0.860 110 Q CA 0.298 56.219 55.803 0.197 0.000 0.984 110 Q CB 0.748 29.613 28.738 0.212 0.000 1.095 110 Q HN 0.343 nan 8.270 nan 0.000 0.477 111 G N 1.266 110.168 108.800 0.171 0.000 2.305 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 111 G C -0.143 174.872 174.900 0.193 0.000 1.036 111 G CA 0.324 45.533 45.100 0.180 0.000 0.887 111 G HN 0.328 nan 8.290 nan 0.000 0.505 112 L N -0.248 121.037 121.223 0.103 0.000 2.342 112 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 112 L C 0.916 177.778 176.870 -0.015 0.000 1.008 112 L CA -0.934 53.907 54.840 0.000 0.000 0.818 112 L CB 2.038 44.069 42.059 -0.047 0.000 1.296 112 L HN 0.171 nan 8.230 nan 0.000 0.427 113 S N 2.028 117.696 115.700 -0.054 0.000 2.498 113 S HA 0.134 4.604 4.470 -0.000 0.000 0.281 113 S C -1.524 173.055 174.600 -0.035 0.000 1.265 113 S CA -1.041 57.135 58.200 -0.041 0.000 1.071 113 S CB 0.787 63.949 63.200 -0.065 0.000 0.894 113 S HN 0.375 nan 8.310 nan 0.000 0.491 114 P HA -0.086 nan 4.420 nan 0.000 0.218 114 P C 0.178 177.480 177.300 0.005 0.000 1.150 114 P CA 1.268 64.377 63.100 0.014 0.000 0.841 114 P CB -0.010 31.720 31.700 0.050 0.000 0.784 115 T N -0.582 113.965 114.554 -0.012 0.000 2.944 115 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 115 T C -0.015 174.617 174.700 -0.113 0.000 1.010 115 T CA -0.512 61.565 62.100 -0.039 0.000 1.025 115 T CB 0.910 69.757 68.868 -0.034 0.000 1.079 115 T HN -0.215 nan 8.240 nan 0.000 0.516 116 L N 2.402 123.548 121.223 -0.129 0.000 2.417 116 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 116 L C 0.344 177.097 176.870 -0.195 0.000 1.023 116 L CA -0.631 54.127 54.840 -0.138 0.000 0.901 116 L CB 0.780 42.793 42.059 -0.077 0.000 1.227 116 L HN 0.438 nan 8.230 nan 0.000 0.454 117 R N 3.608 123.908 120.500 -0.332 0.000 2.824 117 R HA 0.189 4.529 4.340 -0.000 0.000 0.240 117 R C -0.128 176.125 176.300 -0.077 0.000 1.548 117 R CA -0.065 55.796 56.100 -0.398 0.000 1.119 117 R CB -0.448 29.611 30.300 -0.402 0.000 1.189 117 R HN 0.513 nan 8.270 nan 0.000 0.596 118 L N 0.772 122.001 121.223 0.011 0.000 2.468 118 L HA 0.117 4.457 4.340 -0.000 0.000 0.253 118 L C 0.832 177.773 176.870 0.118 0.000 1.237 118 L CA -0.148 54.729 54.840 0.062 0.000 0.823 118 L CB 0.034 42.132 42.059 0.065 0.000 1.124 118 L HN 0.500 nan 8.230 nan 0.000 0.504 119 H N -0.330 118.743 119.070 0.005 0.000 2.533 119 H HA 0.360 4.916 4.556 -0.000 0.000 0.343 119 H C -2.436 172.888 175.328 -0.007 0.000 1.160 119 H CA -1.967 54.080 56.048 -0.001 0.000 1.218 119 H CB 1.950 31.704 29.762 -0.012 0.000 1.566 119 H HN 0.241 nan 8.280 nan 0.000 0.522 120 P HA -0.037 nan 4.420 nan 0.000 0.266 120 P C -2.578 174.777 177.300 0.092 0.000 1.186 120 P CA -0.652 62.404 63.100 -0.073 0.000 0.767 120 P CB 0.036 31.608 31.700 -0.214 0.000 0.820 121 P HA 0.009 nan 4.420 nan 0.000 0.264 121 P C -0.469 176.848 177.300 0.027 0.000 1.229 121 P CA 0.346 63.454 63.100 0.013 0.000 0.780 121 P CB 0.332 32.010 31.700 -0.037 0.000 0.808 122 R N 2.998 123.533 120.500 0.058 0.000 2.446 122 R HA 0.281 4.621 4.340 -0.000 0.000 0.314 122 R C 1.470 177.785 176.300 0.025 0.000 1.003 122 R CA 0.757 56.883 56.100 0.043 0.000 1.018 122 R CB -0.647 29.665 30.300 0.019 0.000 0.945 122 R HN 0.803 nan 8.270 nan 0.000 0.419 123 G N 1.743 110.555 108.800 0.020 0.000 2.132 123 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 123 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 123 G C 0.523 175.437 174.900 0.024 0.000 0.989 123 G CA -0.190 44.922 45.100 0.019 0.000 0.676 123 G HN 1.169 nan 8.290 nan 0.000 0.522 124 G N -0.729 108.072 108.800 0.003 0.000 2.901 124 G HA2 0.180 4.140 3.960 -0.000 0.000 0.654 124 G HA3 0.180 4.140 3.960 -0.000 0.000 0.654 124 G C 0.047 174.994 174.900 0.079 0.000 1.550 124 G CA 0.586 45.681 45.100 -0.010 0.000 0.978 124 G HN 2.161 nan 8.290 nan 0.000 0.566 125 H N -1.147 117.942 119.070 0.032 0.000 2.645 125 H HA 0.647 5.203 4.556 -0.000 0.000 0.308 125 H C -0.330 175.018 175.328 0.035 0.000 1.495 125 H CA -0.465 55.606 56.048 0.037 0.000 1.518 125 H CB 1.411 31.198 29.762 0.042 0.000 1.752 125 H HN 0.330 nan 8.280 nan 0.000 0.797 126 D N 0.379 120.842 120.400 0.104 0.000 2.881 126 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 126 D C 0.525 176.760 176.300 -0.109 0.000 1.249 126 D CA 0.689 54.691 54.000 0.003 0.000 0.839 126 D CB -0.298 40.500 40.800 -0.004 0.000 1.042 126 D HN 0.851 nan 8.370 nan 0.000 0.475 127 G N 0.357 109.015 108.800 -0.237 0.000 2.778 127 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 127 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 127 G C 0.597 175.296 174.900 -0.335 0.000 1.309 127 G CA -0.249 44.704 45.100 -0.245 0.000 0.904 127 G HN 0.367 nan 8.290 nan 0.000 0.593 128 V N -1.507 118.253 119.914 -0.256 0.000 3.342 128 V HA 0.456 4.576 4.120 -0.000 0.000 0.322 128 V C 1.408 177.401 176.094 -0.168 0.000 1.370 128 V CA 1.032 63.216 62.300 -0.193 0.000 1.170 128 V CB 0.195 31.953 31.823 -0.107 0.000 1.101 128 V HN 0.656 nan 8.190 nan 0.000 0.442 129 K N -0.209 120.086 120.400 -0.175 0.000 2.358 129 K HA 0.339 4.659 4.320 -0.000 0.000 0.200 129 K C -0.238 175.993 176.600 -0.615 0.000 1.030 129 K CA -0.048 56.047 56.287 -0.320 0.000 1.097 129 K CB 0.334 32.671 32.500 -0.272 0.000 0.862 129 K HN 0.567 nan 8.250 nan 0.000 0.534 130 H N -0.062 118.947 119.070 -0.101 0.000 2.961 130 H HA 0.269 4.825 4.556 -0.000 0.000 0.371 130 H C -2.742 172.525 175.328 -0.100 0.000 1.190 130 H CA -1.962 54.031 56.048 -0.091 0.000 1.138 130 H CB 2.304 32.020 29.762 -0.078 0.000 1.816 130 H HN -0.119 nan 8.280 nan 0.000 0.551 131 P HA 0.062 nan 4.420 nan 0.000 0.278 131 P C 1.021 178.280 177.300 -0.068 0.000 1.258 131 P CA -0.393 62.689 63.100 -0.030 0.000 0.811 131 P CB 1.785 33.469 31.700 -0.027 0.000 1.063 132 V N 2.226 122.050 119.914 -0.151 0.000 2.250 132 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 132 V C 2.511 178.507 176.094 -0.164 0.000 1.065 132 V CA 2.346 64.498 62.300 -0.247 0.000 1.039 132 V CB -1.315 30.246 31.823 -0.437 0.000 0.647 132 V HN 0.656 nan 8.190 nan 0.000 0.446 133 K N -0.501 119.822 120.400 -0.127 0.000 2.147 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 133 K C 1.917 178.472 176.600 -0.075 0.000 1.049 133 K CA 1.526 57.757 56.287 -0.092 0.000 0.936 133 K CB -0.187 32.273 32.500 -0.068 0.000 0.722 133 K HN 0.596 nan 8.250 nan 0.000 0.446 134 E N -0.743 119.420 120.200 -0.062 0.000 2.489 134 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 134 E C 0.772 177.304 176.600 -0.113 0.000 1.057 134 E CA 0.330 56.687 56.400 -0.072 0.000 0.866 134 E CB 0.530 30.218 29.700 -0.020 0.000 0.916 134 E HN 0.514 nan 8.360 nan 0.000 0.500 135 G N 0.822 109.567 108.800 -0.093 0.000 2.184 135 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 135 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 135 G C 0.538 175.398 174.900 -0.066 0.000 0.995 135 G CA -0.285 44.759 45.100 -0.093 0.000 0.651 135 G HN 0.473 nan 8.290 nan 0.000 0.511 136 G N -0.818 107.963 108.800 -0.033 0.000 2.508 136 G HA2 0.489 4.449 3.960 -0.000 0.000 0.278 136 G HA3 0.489 4.449 3.960 -0.000 0.000 0.278 136 G C 0.503 175.364 174.900 -0.065 0.000 1.389 136 G CA 0.716 45.812 45.100 -0.007 0.000 1.050 136 G HN 0.507 nan 8.290 nan 0.000 0.522 137 Q N -1.627 118.128 119.800 -0.075 0.000 2.149 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.221 137 Q C 0.208 176.265 176.000 0.096 0.000 0.807 137 Q CA -0.091 55.707 55.803 -0.009 0.000 1.000 137 Q CB 0.039 28.722 28.738 -0.092 0.000 1.157 137 Q HN 0.408 nan 8.270 nan 0.000 0.487 138 L N -0.098 121.131 121.223 0.010 0.000 2.379 138 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 138 L C 0.867 177.757 176.870 0.034 0.000 1.084 138 L CA -0.055 54.803 54.840 0.030 0.000 0.802 138 L CB 1.069 43.099 42.059 -0.048 0.000 1.175 138 L HN 0.302 nan 8.230 nan 0.000 0.448 139 G N 1.440 110.275 108.800 0.059 0.000 2.660 139 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 139 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 139 G C -0.585 174.022 174.900 -0.489 0.000 1.345 139 G CA -0.453 44.629 45.100 -0.030 0.000 0.877 139 G HN 0.748 nan 8.290 nan 0.000 0.549 140 K N 0.380 120.255 120.400 -0.874 0.000 2.436 140 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 140 K C 0.124 176.445 176.600 -0.465 0.000 0.999 140 K CA 0.189 55.713 56.287 -1.272 0.000 0.980 140 K CB 0.018 32.205 32.500 -0.522 0.000 0.919 140 K HN 0.597 nan 8.250 nan 0.000 0.484 141 H N 1.639 120.351 119.070 -0.597 0.000 2.690 141 H HA 0.070 4.626 4.556 -0.000 0.000 0.368 141 H C -1.066 174.141 175.328 -0.201 0.000 1.150 141 H CA -1.058 54.804 56.048 -0.310 0.000 1.174 141 H CB 1.842 31.456 29.762 -0.247 0.000 1.684 141 H HN 0.700 nan 8.280 nan 0.000 0.538 142 D N 0.679 121.052 120.400 -0.044 0.000 2.425 142 D HA -0.029 4.611 4.640 -0.000 0.000 0.247 142 D C 0.891 177.197 176.300 0.010 0.000 1.147 142 D CA 0.387 54.371 54.000 -0.026 0.000 0.879 142 D CB 1.134 41.910 40.800 -0.041 0.000 1.179 142 D HN 0.431 nan 8.370 nan 0.000 0.456 143 T N 2.725 117.289 114.554 0.017 0.000 2.684 143 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 143 T C 1.507 176.222 174.700 0.025 0.000 1.032 143 T CA 1.724 63.840 62.100 0.027 0.000 1.155 143 T CB -0.160 68.729 68.868 0.035 0.000 0.857 143 T HN 0.596 nan 8.240 nan 0.000 0.457 144 E N 0.042 120.254 120.200 0.020 0.000 2.107 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 144 E C 2.526 179.144 176.600 0.030 0.000 0.982 144 E CA 0.915 57.327 56.400 0.019 0.000 0.809 144 E CB -0.363 29.343 29.700 0.011 0.000 0.756 144 E HN 0.555 nan 8.360 nan 0.000 0.459 145 G N 1.774 110.597 108.800 0.039 0.000 2.418 145 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 145 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 145 G C 1.592 176.574 174.900 0.136 0.000 1.158 145 G CA 0.359 45.512 45.100 0.088 0.000 0.771 145 G HN 0.202 nan 8.290 nan 0.000 0.545 146 I N 1.660 122.281 120.570 0.085 0.000 2.208 146 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 146 I C 2.218 178.331 176.117 -0.006 0.000 1.097 146 I CA 1.411 62.703 61.300 -0.013 0.000 1.363 146 I CB -0.605 37.375 38.000 -0.032 0.000 1.051 146 I HN 0.182 nan 8.210 nan 0.000 0.413 147 D N 0.603 121.011 120.400 0.014 0.000 2.097 147 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 147 D C 1.690 177.999 176.300 0.016 0.000 0.989 147 D CA 1.128 55.136 54.000 0.012 0.000 0.827 147 D CB -0.291 40.518 40.800 0.016 0.000 0.966 147 D HN 0.324 nan 8.370 nan 0.000 0.456 148 D N 0.771 121.187 120.400 0.028 0.000 2.127 148 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 148 D C 2.223 178.543 176.300 0.033 0.000 1.000 148 D CA 0.601 54.620 54.000 0.032 0.000 0.839 148 D CB -0.460 40.367 40.800 0.045 0.000 0.955 148 D HN 0.119 nan 8.370 nan 0.000 0.446 149 L N 0.950 122.195 121.223 0.037 0.000 1.943 149 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 149 L C 2.534 179.414 176.870 0.017 0.000 1.074 149 L CA 1.506 56.364 54.840 0.031 0.000 0.759 149 L CB -0.953 41.102 42.059 -0.006 0.000 0.888 149 L HN 0.048 nan 8.230 nan 0.000 0.433 150 L N -0.581 120.642 121.223 -0.000 0.000 2.034 150 L HA -0.333 4.007 4.340 -0.000 0.000 0.217 150 L C 2.528 179.401 176.870 0.005 0.000 1.077 150 L CA 2.023 56.864 54.840 0.001 0.000 0.769 150 L CB -0.767 41.289 42.059 -0.006 0.000 0.890 150 L HN 0.405 nan 8.230 nan 0.000 0.435 151 E N -0.465 119.738 120.200 0.005 0.000 2.204 151 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 151 E C 2.171 178.770 176.600 -0.001 0.000 0.990 151 E CA 1.041 57.440 56.400 -0.000 0.000 0.821 151 E CB -0.112 29.588 29.700 0.002 0.000 0.750 151 E HN 0.523 nan 8.360 nan 0.000 0.477 152 A N 0.261 123.089 122.820 0.012 0.000 2.067 152 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 152 A C 1.710 179.311 177.584 0.028 0.000 1.156 152 A CA 0.652 52.700 52.037 0.017 0.000 0.683 152 A CB 0.023 19.042 19.000 0.031 0.000 0.808 152 A HN 0.136 nan 8.150 nan 0.000 0.455 153 M N -0.101 119.520 119.600 0.034 0.000 2.637 153 M HA 0.175 4.655 4.480 -0.000 0.000 0.286 153 M C 0.743 177.064 176.300 0.036 0.000 1.246 153 M CA -0.213 55.124 55.300 0.063 0.000 0.978 153 M CB -0.312 32.324 32.600 0.059 0.000 1.417 153 M HN 0.344 nan 8.290 nan 0.000 0.487 154 R N 0.000 120.495 120.500 -0.009 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 154 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535