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 1jj2_1_V 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 0.000 176.150 176.300 -0.250 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 H N 1.520 120.572 119.070 -0.029 0.000 2.621 2 H HA 0.838 5.394 4.556 -0.000 0.000 0.360 2 H C -0.167 175.167 175.328 0.011 0.000 1.163 2 H CA -0.587 55.481 56.048 0.034 0.000 1.194 2 H CB 2.044 31.884 29.762 0.130 0.000 1.649 2 H HN 0.754 nan 8.280 nan 0.000 0.532 3 A N 3.242 126.173 122.820 0.184 0.000 2.274 3 A HA 0.384 4.704 4.320 -0.000 0.000 0.309 3 A C -0.780 176.863 177.584 0.099 0.000 1.226 3 A CA -0.529 51.559 52.037 0.086 0.000 0.853 3 A CB 0.212 19.239 19.000 0.045 0.000 1.146 3 A HN 0.577 nan 8.150 nan 0.000 0.518 4 L N 3.963 125.227 121.223 0.069 0.000 2.287 4 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 4 L C -1.166 175.739 176.870 0.059 0.000 1.022 4 L CA -0.592 54.292 54.840 0.075 0.000 0.814 4 L CB 1.677 43.762 42.059 0.045 0.000 1.217 4 L HN 0.471 nan 8.230 nan 0.000 0.420 5 V N 4.191 124.140 119.914 0.058 0.000 2.483 5 V HA 0.243 4.363 4.120 -0.000 0.000 0.297 5 V C -0.102 176.037 176.094 0.075 0.000 1.027 5 V CA -0.678 61.658 62.300 0.061 0.000 0.855 5 V CB 1.783 33.626 31.823 0.034 0.000 0.995 5 V HN 0.747 nan 8.190 nan 0.000 0.424 6 Q N 3.742 123.598 119.800 0.092 0.000 2.293 6 Q HA 0.406 4.746 4.340 -0.000 0.000 0.263 6 Q C -0.126 175.933 176.000 0.098 0.000 1.002 6 Q CA -0.018 55.841 55.803 0.093 0.000 0.910 6 Q CB 0.920 29.701 28.738 0.071 0.000 1.185 6 Q HN 0.811 nan 8.270 nan 0.000 0.401 7 L N 3.154 124.437 121.223 0.100 0.000 2.701 7 L HA 0.350 4.690 4.340 -0.000 0.000 0.238 7 L C 0.285 177.222 176.870 0.113 0.000 1.106 7 L CA -0.013 54.884 54.840 0.095 0.000 0.898 7 L CB 0.410 42.477 42.059 0.013 0.000 1.188 7 L HN 0.530 nan 8.230 nan 0.000 0.508 8 R N 0.150 120.737 120.500 0.144 0.000 2.534 8 R HA 0.490 4.830 4.340 -0.000 0.000 0.301 8 R C 0.093 176.475 176.300 0.138 0.000 0.961 8 R CA -0.556 55.650 56.100 0.177 0.000 0.871 8 R CB 1.890 32.372 30.300 0.304 0.000 1.170 8 R HN -0.020 nan 8.270 nan 0.000 0.446 9 G N 0.729 109.582 108.800 0.087 0.000 2.699 9 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.246 9 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.246 9 G C 0.747 175.626 174.900 -0.034 0.000 1.219 9 G CA -0.326 44.788 45.100 0.023 0.000 0.866 9 G HN 0.850 nan 8.290 nan 0.000 0.572 10 E N -1.045 119.111 120.200 -0.073 0.000 2.208 10 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 10 E C 0.672 177.212 176.600 -0.101 0.000 0.988 10 E CA 0.067 56.395 56.400 -0.120 0.000 0.828 10 E CB -0.140 29.495 29.700 -0.109 0.000 0.763 10 E HN 0.126 nan 8.360 nan 0.000 0.478 11 V N 3.341 123.221 119.914 -0.056 0.000 2.493 11 V HA -0.092 4.028 4.120 -0.000 0.000 0.292 11 V C 0.288 176.354 176.094 -0.047 0.000 1.016 11 V CA 0.515 62.788 62.300 -0.045 0.000 1.097 11 V CB -0.130 31.680 31.823 -0.023 0.000 0.947 11 V HN 0.475 nan 8.190 nan 0.000 0.479 12 N N 0.974 119.635 118.700 -0.064 0.000 2.965 12 N HA -0.190 4.550 4.740 -0.000 0.000 0.232 12 N C 0.061 175.494 175.510 -0.129 0.000 0.913 12 N CA 1.595 54.599 53.050 -0.077 0.000 0.981 12 N CB -0.875 37.588 38.487 -0.040 0.000 1.077 12 N HN 0.911 nan 8.380 nan 0.000 0.589 13 M N 0.211 119.705 119.600 -0.177 0.000 2.249 13 M HA 0.318 4.798 4.480 -0.000 0.000 0.351 13 M C 0.394 176.539 176.300 -0.258 0.000 1.180 13 M CA -0.278 54.829 55.300 -0.322 0.000 1.127 13 M CB 0.812 33.017 32.600 -0.660 0.000 1.546 13 M HN -0.036 nan 8.290 nan 0.000 0.461 14 H N 2.687 121.667 119.070 -0.150 0.000 3.092 14 H HA -0.024 4.532 4.556 -0.000 0.000 0.332 14 H C 0.799 176.051 175.328 -0.126 0.000 1.029 14 H CA 0.916 56.908 56.048 -0.093 0.000 1.376 14 H CB 0.671 30.407 29.762 -0.044 0.000 1.329 14 H HN 0.857 nan 8.280 nan 0.000 0.598 15 T N 1.740 116.331 114.554 0.062 0.000 2.777 15 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 15 T C 1.489 176.174 174.700 -0.024 0.000 1.040 15 T CA 1.440 63.535 62.100 -0.009 0.000 1.141 15 T CB -0.071 68.796 68.868 -0.002 0.000 0.868 15 T HN 0.701 nan 8.240 nan 0.000 0.444 16 D N 1.290 121.685 120.400 -0.009 0.000 2.264 16 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 16 D C 1.848 178.122 176.300 -0.043 0.000 0.966 16 D CA 0.695 54.674 54.000 -0.035 0.000 0.864 16 D CB -0.593 40.177 40.800 -0.050 0.000 0.933 16 D HN 0.411 nan 8.370 nan 0.000 0.499 17 I N -0.197 120.351 120.570 -0.036 0.000 2.584 17 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 17 I C 2.723 178.760 176.117 -0.134 0.000 1.145 17 I CA 0.489 61.748 61.300 -0.068 0.000 1.462 17 I CB -0.243 37.710 38.000 -0.079 0.000 1.102 17 I HN 0.013 nan 8.210 nan 0.000 0.433 18 Q N 0.893 120.603 119.800 -0.150 0.000 2.083 18 Q HA -0.206 4.134 4.340 -0.000 0.000 0.198 18 Q C 1.573 177.493 176.000 -0.132 0.000 0.969 18 Q CA 1.465 57.168 55.803 -0.167 0.000 0.838 18 Q CB 0.193 28.838 28.738 -0.155 0.000 0.900 18 Q HN 0.407 nan 8.270 nan 0.000 0.436 19 D N -0.474 119.869 120.400 -0.095 0.000 2.178 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 19 D C 1.701 177.951 176.300 -0.083 0.000 0.980 19 D CA 1.299 55.251 54.000 -0.079 0.000 0.842 19 D CB -0.167 40.600 40.800 -0.053 0.000 0.948 19 D HN 0.235 nan 8.370 nan 0.000 0.472 20 T N 1.110 115.617 114.554 -0.079 0.000 2.708 20 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 20 T C 2.213 176.866 174.700 -0.077 0.000 1.037 20 T CA 0.502 62.562 62.100 -0.067 0.000 1.146 20 T CB -0.219 68.618 68.868 -0.052 0.000 0.865 20 T HN 0.134 nan 8.240 nan 0.000 0.435 21 L N 0.640 121.801 121.223 -0.104 0.000 2.083 21 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 21 L C 2.666 179.416 176.870 -0.199 0.000 1.083 21 L CA 1.387 56.154 54.840 -0.121 0.000 0.752 21 L CB -0.527 41.451 42.059 -0.136 0.000 0.899 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N -0.276 119.773 120.200 -0.250 0.000 2.208 22 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 22 E C 2.215 178.705 176.600 -0.182 0.000 0.988 22 E CA 0.945 57.109 56.400 -0.393 0.000 0.828 22 E CB -0.005 29.540 29.700 -0.258 0.000 0.763 22 E HN 0.512 nan 8.360 nan 0.000 0.478 23 M N 0.085 119.632 119.600 -0.089 0.000 2.492 23 M HA -0.016 4.464 4.480 -0.000 0.000 0.262 23 M C 1.300 177.607 176.300 0.011 0.000 1.090 23 M CA 0.779 56.064 55.300 -0.024 0.000 1.110 23 M CB 0.320 32.902 32.600 -0.031 0.000 1.407 23 M HN 0.063 nan 8.290 nan 0.000 0.470 24 L N 0.510 121.728 121.223 -0.008 0.000 2.741 24 L HA 0.164 4.504 4.340 -0.000 0.000 0.237 24 L C 0.085 176.969 176.870 0.024 0.000 1.178 24 L CA -0.222 54.645 54.840 0.044 0.000 0.973 24 L CB -0.328 41.757 42.059 0.043 0.000 1.255 24 L HN 0.405 nan 8.230 nan 0.000 0.498 25 N N 1.035 119.738 118.700 0.005 0.000 2.741 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 25 N C 0.034 175.589 175.510 0.075 0.000 1.112 25 N CA 1.130 54.231 53.050 0.085 0.000 0.750 25 N CB -1.473 37.089 38.487 0.125 0.000 1.119 25 N HN 0.553 nan 8.380 nan 0.000 0.561 26 I N -2.032 118.470 120.570 -0.114 0.000 2.339 26 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 26 I C 0.340 176.290 176.117 -0.280 0.000 0.994 26 I CA -0.542 60.751 61.300 -0.012 0.000 1.191 26 I CB 1.075 39.089 38.000 0.024 0.000 1.343 26 I HN -0.078 nan 8.210 nan 0.000 0.458 27 H N 4.614 123.667 119.070 -0.029 0.000 2.923 27 H HA 0.450 5.006 4.556 -0.000 0.000 0.268 27 H C -0.658 174.249 175.328 -0.702 0.000 1.148 27 H CA -0.213 55.650 56.048 -0.308 0.000 1.146 27 H CB 0.263 29.832 29.762 -0.321 0.000 1.607 27 H HN 0.590 nan 8.280 nan 0.000 0.566 28 H N -0.977 117.957 119.070 -0.227 0.000 3.008 28 H HA 0.263 4.819 4.556 -0.000 0.000 0.354 28 H C -0.527 174.639 175.328 -0.270 0.000 1.252 28 H CA -0.935 54.881 56.048 -0.387 0.000 1.117 28 H CB 1.682 30.949 29.762 -0.825 0.000 1.857 28 H HN -0.141 nan 8.280 nan 0.000 0.547 29 V N 2.227 122.128 119.914 -0.021 0.000 2.715 29 V HA -0.062 4.058 4.120 -0.000 0.000 0.299 29 V C 0.688 176.828 176.094 0.078 0.000 1.054 29 V CA 0.178 62.498 62.300 0.034 0.000 1.077 29 V CB 0.364 32.212 31.823 0.042 0.000 0.972 29 V HN 0.888 nan 8.190 nan 0.000 0.484 30 N N 0.727 119.502 118.700 0.125 0.000 2.936 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.236 30 N C 0.158 175.821 175.510 0.255 0.000 0.930 30 N CA 1.109 54.256 53.050 0.162 0.000 0.966 30 N CB -1.463 37.102 38.487 0.130 0.000 1.090 30 N HN 0.901 nan 8.380 nan 0.000 0.592 31 H N -0.395 118.721 119.070 0.077 0.000 2.610 31 H HA 0.418 4.974 4.556 -0.000 0.000 0.336 31 H C 0.124 175.484 175.328 0.053 0.000 1.087 31 H CA -0.073 56.020 56.048 0.075 0.000 1.405 31 H CB 1.449 31.283 29.762 0.119 0.000 1.460 31 H HN 0.279 nan 8.280 nan 0.000 0.538 32 C N 3.376 122.730 119.300 0.091 0.000 2.561 32 C HA 0.603 5.063 4.460 -0.000 0.000 0.319 32 C C 0.073 175.076 174.990 0.023 0.000 1.198 32 C CA -0.098 58.950 59.018 0.051 0.000 1.665 32 C CB 1.560 29.316 27.740 0.025 0.000 2.258 32 C HN 0.862 nan 8.230 nan 0.000 0.493 33 T N 3.707 118.274 114.554 0.022 0.000 2.864 33 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 33 T C -1.628 173.064 174.700 -0.012 0.000 1.166 33 T CA -0.457 61.645 62.100 0.003 0.000 1.007 33 T CB 1.074 69.951 68.868 0.015 0.000 1.219 33 T HN 0.696 nan 8.240 nan 0.000 0.506 34 L N 2.985 124.184 121.223 -0.041 0.000 2.296 34 L HA 0.805 5.145 4.340 -0.000 0.000 0.286 34 L C -0.405 176.385 176.870 -0.134 0.000 1.023 34 L CA -1.137 53.664 54.840 -0.064 0.000 0.812 34 L CB 1.679 43.696 42.059 -0.070 0.000 1.223 34 L HN 0.390 nan 8.230 nan 0.000 0.421 35 V N 5.128 124.945 119.914 -0.161 0.000 2.531 35 V HA 0.590 4.710 4.120 -0.000 0.000 0.301 35 V C -2.420 173.450 176.094 -0.372 0.000 1.034 35 V CA -2.152 59.928 62.300 -0.367 0.000 0.865 35 V CB 2.467 34.086 31.823 -0.340 0.000 0.995 35 V HN 0.487 nan 8.190 nan 0.000 0.424 36 P HA 0.155 nan 4.420 nan 0.000 0.267 36 P C -0.770 176.412 177.300 -0.198 0.000 1.200 36 P CA 0.204 63.120 63.100 -0.306 0.000 0.772 36 P CB 0.318 31.867 31.700 -0.252 0.000 0.855 37 E N 1.407 121.535 120.200 -0.121 0.000 1.924 37 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 37 E C -0.311 176.307 176.600 0.031 0.000 1.088 37 E CA -0.058 56.315 56.400 -0.045 0.000 0.909 37 E CB 0.025 29.651 29.700 -0.122 0.000 1.112 37 E HN 0.406 nan 8.360 nan 0.000 0.425 38 T N 0.615 115.238 114.554 0.116 0.000 2.910 38 T HA 0.118 4.468 4.350 -0.000 0.000 0.287 38 T C 0.661 175.422 174.700 0.101 0.000 1.050 38 T CA -0.841 61.331 62.100 0.120 0.000 1.011 38 T CB 1.504 70.483 68.868 0.186 0.000 1.195 38 T HN 0.175 nan 8.240 nan 0.000 0.540 39 D N 0.940 121.374 120.400 0.056 0.000 2.097 39 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 39 D C 2.243 178.550 176.300 0.011 0.000 0.989 39 D CA 1.385 55.404 54.000 0.031 0.000 0.827 39 D CB -0.431 40.376 40.800 0.013 0.000 0.966 39 D HN 0.569 nan 8.370 nan 0.000 0.456 40 A N 0.194 123.001 122.820 -0.022 0.000 1.883 40 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 40 A C 2.146 179.651 177.584 -0.132 0.000 1.186 40 A CA 1.288 53.260 52.037 -0.109 0.000 0.624 40 A CB -1.169 17.714 19.000 -0.195 0.000 0.822 40 A HN 0.294 nan 8.150 nan 0.000 0.444 41 Y N -1.017 119.270 120.300 -0.022 0.000 2.314 41 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 41 Y C 2.648 178.522 175.900 -0.044 0.000 1.129 41 Y CA 1.500 59.582 58.100 -0.030 0.000 1.201 41 Y CB -0.098 38.349 38.460 -0.021 0.000 0.999 41 Y HN 0.273 nan 8.280 nan 0.000 0.541 42 R N 0.109 120.681 120.500 0.120 0.000 2.081 42 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 42 R C 2.476 178.774 176.300 -0.004 0.000 1.131 42 R CA 1.488 57.619 56.100 0.051 0.000 0.960 42 R CB -0.740 29.596 30.300 0.060 0.000 0.856 42 R HN 0.409 nan 8.270 nan 0.000 0.436 43 G N 0.433 109.230 108.800 -0.006 0.000 2.422 43 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 43 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 43 G C 1.424 176.303 174.900 -0.036 0.000 1.146 43 G CA 0.858 45.944 45.100 -0.023 0.000 0.769 43 G HN 0.241 nan 8.290 nan 0.000 0.547 44 M N 0.652 120.231 119.600 -0.035 0.000 2.117 44 M HA -0.071 4.409 4.480 -0.000 0.000 0.262 44 M C 2.825 179.092 176.300 -0.055 0.000 1.065 44 M CA 1.644 56.922 55.300 -0.036 0.000 1.114 44 M CB -0.494 32.094 32.600 -0.019 0.000 1.361 44 M HN 0.241 nan 8.290 nan 0.000 0.408 45 V N -1.699 118.156 119.914 -0.099 0.000 2.667 45 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 45 V C 2.292 178.237 176.094 -0.250 0.000 1.065 45 V CA 1.573 63.726 62.300 -0.246 0.000 1.083 45 V CB -1.395 30.145 31.823 -0.472 0.000 0.692 45 V HN 0.345 nan 8.190 nan 0.000 0.468 46 A N 0.489 123.221 122.820 -0.147 0.000 1.930 46 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 46 A C 2.398 179.975 177.584 -0.011 0.000 1.175 46 A CA 1.956 53.953 52.037 -0.067 0.000 0.627 46 A CB -0.591 18.393 19.000 -0.026 0.000 0.815 46 A HN 0.609 nan 8.150 nan 0.000 0.443 47 K N -0.423 119.972 120.400 -0.009 0.000 2.148 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 47 K C 1.288 177.939 176.600 0.084 0.000 1.050 47 K CA 1.394 57.698 56.287 0.028 0.000 0.942 47 K CB -0.084 32.419 32.500 0.004 0.000 0.724 47 K HN 0.239 nan 8.250 nan 0.000 0.446 48 V N 2.105 122.055 119.914 0.061 0.000 3.608 48 V HA -0.116 4.004 4.120 -0.000 0.000 0.269 48 V C 1.863 178.066 176.094 0.180 0.000 1.245 48 V CA 0.562 62.945 62.300 0.139 0.000 1.138 48 V CB -0.398 31.456 31.823 0.051 0.000 0.841 48 V HN 0.475 nan 8.190 nan 0.000 0.451 49 N N 1.652 120.410 118.700 0.095 0.000 2.144 49 N HA -0.274 4.466 4.740 -0.000 0.000 0.195 49 N C 1.132 176.701 175.510 0.097 0.000 1.006 49 N CA 2.209 55.335 53.050 0.127 0.000 0.880 49 N CB -0.032 38.522 38.487 0.111 0.000 1.018 49 N HN 0.531 nan 8.380 nan 0.000 0.443 50 D N -1.308 119.086 120.400 -0.011 0.000 2.340 50 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 50 D C 0.081 176.021 176.300 -0.600 0.000 1.039 50 D CA 0.329 54.134 54.000 -0.325 0.000 0.866 50 D CB -0.034 40.461 40.800 -0.508 0.000 0.913 50 D HN 0.380 nan 8.370 nan 0.000 0.523 51 F N 0.219 120.187 119.950 0.030 0.000 2.791 51 F HA 0.266 4.793 4.527 -0.000 0.000 0.316 51 F C 0.181 175.995 175.800 0.023 0.000 1.134 51 F CA -0.421 57.587 58.000 0.014 0.000 1.222 51 F CB 0.948 39.949 39.000 0.003 0.000 1.034 51 F HN -0.314 nan 8.300 nan 0.000 0.516 52 V N -0.046 119.968 119.914 0.167 0.000 3.206 52 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 52 V C -1.389 174.788 176.094 0.138 0.000 1.257 52 V CA -1.010 61.379 62.300 0.149 0.000 1.057 52 V CB 2.318 34.239 31.823 0.163 0.000 1.075 52 V HN 0.007 nan 8.190 nan 0.000 0.443 53 A N 2.756 125.624 122.820 0.079 0.000 2.356 53 A HA 0.975 5.295 4.320 -0.000 0.000 0.310 53 A C -1.196 176.370 177.584 -0.030 0.000 1.075 53 A CA -0.378 51.600 52.037 -0.098 0.000 0.746 53 A CB 1.090 19.909 19.000 -0.301 0.000 1.221 53 A HN 1.535 nan 8.150 nan 0.000 0.443 54 F N 0.260 120.069 119.950 -0.236 0.000 2.645 54 F HA 0.938 5.465 4.527 -0.000 0.000 0.310 54 F C 0.001 175.682 175.800 -0.197 0.000 1.102 54 F CA -0.248 57.638 58.000 -0.189 0.000 0.952 54 F CB 1.344 40.253 39.000 -0.151 0.000 1.326 54 F HN 1.307 nan 8.300 nan 0.000 0.456 55 G N 0.736 109.500 108.800 -0.060 0.000 2.316 55 G HA2 0.340 4.300 3.960 -0.000 0.000 0.296 55 G HA3 0.340 4.300 3.960 -0.000 0.000 0.296 55 G C -2.389 172.692 174.900 0.302 0.000 1.399 55 G CA -0.981 44.086 45.100 -0.054 0.000 0.833 55 G HN 1.047 nan 8.290 nan 0.000 0.565 56 E N 1.335 121.763 120.200 0.380 0.000 2.152 56 E HA 0.486 4.836 4.350 -0.000 0.000 0.285 56 E C -2.037 174.622 176.600 0.098 0.000 1.043 56 E CA -1.808 54.728 56.400 0.227 0.000 0.839 56 E CB 1.418 31.195 29.700 0.129 0.000 1.069 56 E HN 0.253 nan 8.360 nan 0.000 0.399 57 P HA 0.046 nan 4.420 nan 0.000 0.278 57 P C -0.632 176.682 177.300 0.023 0.000 1.258 57 P CA -0.522 62.598 63.100 0.034 0.000 0.811 57 P CB 1.309 33.022 31.700 0.021 0.000 1.063 58 S N 0.198 115.912 115.700 0.023 0.000 2.632 58 S HA 0.061 4.531 4.470 -0.000 0.000 0.267 58 S C 1.450 176.064 174.600 0.024 0.000 1.276 58 S CA -0.145 58.069 58.200 0.025 0.000 0.998 58 S CB 0.812 64.027 63.200 0.025 0.000 0.953 58 S HN 0.465 nan 8.310 nan 0.000 0.547 59 Q N 1.018 120.840 119.800 0.037 0.000 2.077 59 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 59 Q C 1.806 177.827 176.000 0.034 0.000 0.989 59 Q CA 2.509 58.341 55.803 0.048 0.000 0.853 59 Q CB -0.473 28.312 28.738 0.079 0.000 0.907 59 Q HN 0.884 nan 8.270 nan 0.000 0.418 60 E N -0.717 119.501 120.200 0.029 0.000 2.023 60 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 60 E C 2.124 178.733 176.600 0.014 0.000 1.003 60 E CA 1.773 58.185 56.400 0.021 0.000 0.809 60 E CB -0.454 29.257 29.700 0.018 0.000 0.755 60 E HN 0.410 nan 8.360 nan 0.000 0.449 61 T N 2.197 116.759 114.554 0.013 0.000 2.653 61 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 61 T C 1.897 176.599 174.700 0.004 0.000 1.035 61 T CA 1.345 63.450 62.100 0.009 0.000 1.154 61 T CB -0.410 68.465 68.868 0.012 0.000 0.862 61 T HN 0.017 nan 8.240 nan 0.000 0.441 62 L N 1.207 122.431 121.223 0.003 0.000 2.042 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 62 L C 2.313 179.178 176.870 -0.008 0.000 1.076 62 L CA 1.794 56.629 54.840 -0.007 0.000 0.749 62 L CB -0.699 41.352 42.059 -0.013 0.000 0.893 62 L HN 0.301 nan 8.230 nan 0.000 0.432 63 E N -1.491 118.710 120.200 0.001 0.000 2.077 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 63 E C 1.932 178.531 176.600 -0.001 0.000 0.989 63 E CA 1.685 58.087 56.400 0.004 0.000 0.800 63 E CB -0.099 29.610 29.700 0.015 0.000 0.746 63 E HN 0.538 nan 8.360 nan 0.000 0.452 64 T N 0.467 115.020 114.554 -0.001 0.000 2.708 64 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 64 T C 2.038 176.730 174.700 -0.014 0.000 1.037 64 T CA 1.051 63.148 62.100 -0.006 0.000 1.146 64 T CB -0.160 68.706 68.868 -0.004 0.000 0.865 64 T HN -0.019 nan 8.240 nan 0.000 0.435 65 V N 1.315 121.221 119.914 -0.014 0.000 2.427 65 V HA -0.053 4.067 4.120 -0.000 0.000 0.248 65 V C 2.474 178.548 176.094 -0.034 0.000 1.051 65 V CA 1.214 63.501 62.300 -0.021 0.000 1.048 65 V CB -0.618 31.195 31.823 -0.016 0.000 0.666 65 V HN 0.415 nan 8.190 nan 0.000 0.456 66 L N -0.045 121.158 121.223 -0.033 0.000 1.994 66 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 66 L C 2.763 179.601 176.870 -0.052 0.000 1.071 66 L CA 1.778 56.591 54.840 -0.046 0.000 0.745 66 L CB -0.786 41.252 42.059 -0.034 0.000 0.892 66 L HN 0.378 nan 8.230 nan 0.000 0.431 67 A N -1.020 121.781 122.820 -0.032 0.000 1.865 67 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 67 A C 2.412 179.969 177.584 -0.045 0.000 1.191 67 A CA 2.591 54.610 52.037 -0.029 0.000 0.623 67 A CB -1.034 17.961 19.000 -0.009 0.000 0.826 67 A HN 0.393 nan 8.150 nan 0.000 0.444 68 T N -1.670 112.860 114.554 -0.040 0.000 2.777 68 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 68 T C 1.438 176.105 174.700 -0.055 0.000 1.040 68 T CA 1.289 63.364 62.100 -0.043 0.000 1.141 68 T CB -0.140 68.707 68.868 -0.035 0.000 0.868 68 T HN 0.345 nan 8.240 nan 0.000 0.444 69 R N 0.460 120.922 120.500 -0.062 0.000 2.596 69 R HA 0.507 4.847 4.340 -0.000 0.000 0.369 69 R C 0.009 176.244 176.300 -0.109 0.000 1.042 69 R CA -0.173 55.882 56.100 -0.076 0.000 1.120 69 R CB 0.090 30.355 30.300 -0.058 0.000 1.353 69 R HN 0.326 nan 8.270 nan 0.000 0.564 70 A N 1.151 123.893 122.820 -0.130 0.000 2.316 70 A HA 0.534 4.854 4.320 -0.000 0.000 0.284 70 A C -0.223 177.215 177.584 -0.244 0.000 1.115 70 A CA -0.123 51.811 52.037 -0.173 0.000 0.812 70 A CB 0.898 19.793 19.000 -0.175 0.000 1.064 70 A HN 0.168 nan 8.150 nan 0.000 0.489 71 E N 1.273 121.317 120.200 -0.259 0.000 2.393 71 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 71 E C -2.803 173.597 176.600 -0.334 0.000 0.918 71 E CA -1.938 54.284 56.400 -0.297 0.000 0.773 71 E CB 2.104 31.692 29.700 -0.185 0.000 1.275 71 E HN 0.399 nan 8.360 nan 0.000 0.451 72 P HA 0.026 nan 4.420 nan 0.000 0.274 72 P C 0.513 177.767 177.300 -0.076 0.000 1.256 72 P CA -0.436 62.534 63.100 -0.216 0.000 0.795 72 P CB 0.598 32.242 31.700 -0.094 0.000 1.038 73 L N -0.069 121.157 121.223 0.005 0.000 2.127 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 73 L C 0.605 177.476 176.870 0.002 0.000 1.089 73 L CA 2.029 56.876 54.840 0.012 0.000 0.757 73 L CB -0.819 41.265 42.059 0.041 0.000 0.899 73 L HN 0.448 nan 8.230 nan 0.000 0.434 74 E N -2.088 118.116 120.200 0.007 0.000 2.290 74 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 74 E C -0.239 176.362 176.600 0.002 0.000 0.889 74 E CA -0.038 56.365 56.400 0.004 0.000 0.760 74 E CB 1.679 31.390 29.700 0.017 0.000 1.206 74 E HN 0.106 nan 8.360 nan 0.000 0.419 75 G N 2.366 111.160 108.800 -0.009 0.000 2.541 75 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.686 75 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.686 75 G C -0.152 174.729 174.900 -0.032 0.000 1.286 75 G CA -0.520 44.576 45.100 -0.007 0.000 0.894 75 G HN 0.572 nan 8.290 nan 0.000 0.575 76 D N 0.363 120.750 120.400 -0.021 0.000 2.194 76 D HA 0.249 4.889 4.640 -0.000 0.000 0.204 76 D C 2.077 178.344 176.300 -0.055 0.000 0.964 76 D CA 1.419 55.398 54.000 -0.035 0.000 0.846 76 D CB -0.331 40.461 40.800 -0.013 0.000 0.962 76 D HN 1.277 nan 8.370 nan 0.000 0.490 77 A N 1.702 124.507 122.820 -0.025 0.000 2.573 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.264 77 A C -0.200 177.289 177.584 -0.159 0.000 0.934 77 A CA 0.514 52.539 52.037 -0.020 0.000 0.956 77 A CB -0.064 18.990 19.000 0.090 0.000 0.798 77 A HN 0.003 nan 8.150 nan 0.000 0.439 78 D N 1.254 121.601 120.400 -0.088 0.000 2.350 78 D HA 0.368 5.008 4.640 -0.000 0.000 0.249 78 D C 0.021 176.181 176.300 -0.234 0.000 1.119 78 D CA 0.000 53.923 54.000 -0.128 0.000 0.886 78 D CB 1.128 41.909 40.800 -0.031 0.000 1.195 78 D HN 0.209 nan 8.370 nan 0.000 0.437 79 V N 3.690 123.415 119.914 -0.315 0.000 2.258 79 V HA 0.144 4.264 4.120 -0.000 0.000 0.258 79 V C -0.051 176.020 176.094 -0.037 0.000 1.121 79 V CA -0.494 61.597 62.300 -0.349 0.000 0.942 79 V CB -0.215 31.316 31.823 -0.486 0.000 1.170 79 V HN 0.492 nan 8.190 nan 0.000 0.487 80 D N 1.139 121.608 120.400 0.116 0.000 2.569 80 D HA 0.269 4.909 4.640 -0.000 0.000 0.266 80 D C 0.831 177.244 176.300 0.187 0.000 1.164 80 D CA -0.821 53.253 54.000 0.122 0.000 1.071 80 D CB 0.744 41.609 40.800 0.107 0.000 1.183 80 D HN 0.050 nan 8.370 nan 0.000 0.613 81 D N -0.452 120.028 120.400 0.133 0.000 2.106 81 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 81 D C 1.543 177.933 176.300 0.150 0.000 0.997 81 D CA 1.511 55.590 54.000 0.131 0.000 0.834 81 D CB -0.057 40.795 40.800 0.086 0.000 0.956 81 D HN 0.740 nan 8.370 nan 0.000 0.448 82 E N -0.298 119.984 120.200 0.135 0.000 2.058 82 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 82 E C 2.175 178.860 176.600 0.142 0.000 0.997 82 E CA 1.124 57.589 56.400 0.107 0.000 0.801 82 E CB -0.318 29.434 29.700 0.088 0.000 0.746 82 E HN 0.356 nan 8.360 nan 0.000 0.450 83 W N 0.719 122.071 121.300 0.087 0.000 2.333 83 W HA -0.275 4.385 4.660 0.000 0.000 0.316 83 W C 2.134 178.763 176.519 0.184 0.000 1.215 83 W CA 2.097 59.547 57.345 0.175 0.000 1.278 83 W CB -0.443 29.106 29.460 0.149 0.000 1.154 83 W HN -0.037 nan 8.180 nan 0.000 0.486 84 V N 1.151 121.389 119.914 0.541 0.000 2.324 84 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 84 V C 2.390 178.589 176.094 0.175 0.000 1.060 84 V CA 2.267 64.824 62.300 0.427 0.000 1.042 84 V CB -1.857 30.164 31.823 0.330 0.000 0.650 84 V HN 0.384 nan 8.190 nan 0.000 0.450 85 A N -0.428 122.451 122.820 0.097 0.000 1.897 85 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 85 A C 2.088 179.610 177.584 -0.103 0.000 1.181 85 A CA 1.453 53.498 52.037 0.014 0.000 0.620 85 A CB -0.377 18.632 19.000 0.016 0.000 0.821 85 A HN 0.626 nan 8.150 nan 0.000 0.443 86 E N -1.351 118.723 120.200 -0.210 0.000 2.502 86 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 86 E C 0.651 176.821 176.600 -0.716 0.000 1.062 86 E CA 0.409 56.558 56.400 -0.417 0.000 0.867 86 E CB 0.017 29.437 29.700 -0.468 0.000 0.888 86 E HN 0.706 nan 8.360 nan 0.000 0.510 87 H N -1.238 117.566 119.070 -0.443 0.000 3.583 87 H HA 0.207 4.763 4.556 -0.000 0.000 0.251 87 H C 0.519 175.688 175.328 -0.265 0.000 1.060 87 H CA 0.399 56.113 56.048 -0.558 0.000 1.159 87 H CB 1.205 30.115 29.762 -1.421 0.000 1.496 87 H HN -0.045 nan 8.280 nan 0.000 0.540 88 T N 0.282 114.832 114.554 -0.007 0.000 2.841 88 T HA 0.140 4.490 4.350 -0.000 0.000 0.276 88 T C 0.751 175.462 174.700 0.019 0.000 1.003 88 T CA -0.622 61.545 62.100 0.112 0.000 0.995 88 T CB 1.690 70.747 68.868 0.316 0.000 1.260 88 T HN 0.009 nan 8.240 nan 0.000 0.581 89 D N -0.565 119.804 120.400 -0.051 0.000 2.289 89 D HA 0.050 4.690 4.640 -0.000 0.000 0.207 89 D C 0.187 176.204 176.300 -0.473 0.000 0.966 89 D CA 1.024 54.830 54.000 -0.323 0.000 0.868 89 D CB 0.040 40.535 40.800 -0.508 0.000 0.943 89 D HN 0.424 nan 8.370 nan 0.000 0.514 90 Y N 1.294 121.626 120.300 0.053 0.000 2.334 90 Y HA 0.149 4.699 4.550 -0.000 0.000 0.325 90 Y C 1.519 177.446 175.900 0.044 0.000 1.308 90 Y CA -0.564 57.570 58.100 0.058 0.000 1.389 90 Y CB 0.626 39.136 38.460 0.084 0.000 1.328 90 Y HN -0.253 nan 8.280 nan 0.000 0.532 91 D N -0.450 120.053 120.400 0.172 0.000 2.389 91 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 91 D C -0.422 175.946 176.300 0.113 0.000 1.055 91 D CA 0.666 54.725 54.000 0.098 0.000 0.856 91 D CB 0.227 41.061 40.800 0.057 0.000 0.957 91 D HN 0.662 nan 8.370 nan 0.000 0.509 92 D N -0.948 119.545 120.400 0.155 0.000 2.710 92 D HA 0.058 4.698 4.640 -0.000 0.000 0.276 92 D C 0.949 177.329 176.300 0.133 0.000 1.267 92 D CA -0.669 53.409 54.000 0.129 0.000 0.772 92 D CB 0.629 41.482 40.800 0.088 0.000 1.299 92 D HN -0.205 nan 8.370 nan 0.000 0.421 93 I N 0.389 121.023 120.570 0.106 0.000 2.151 93 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 93 I C 2.297 178.444 176.117 0.051 0.000 1.080 93 I CA 1.734 63.080 61.300 0.076 0.000 1.339 93 I CB -0.432 37.602 38.000 0.056 0.000 1.039 93 I HN 0.340 nan 8.210 nan 0.000 0.409 94 S N 0.744 116.478 115.700 0.057 0.000 2.374 94 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 94 S C 2.102 176.749 174.600 0.078 0.000 1.037 94 S CA 1.554 59.789 58.200 0.057 0.000 1.024 94 S CB -0.832 62.397 63.200 0.048 0.000 0.861 94 S HN 0.687 nan 8.310 nan 0.000 0.456 95 G N 1.360 110.220 108.800 0.099 0.000 2.418 95 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 95 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 95 G C 1.384 176.235 174.900 -0.082 0.000 1.158 95 G CA 0.922 46.117 45.100 0.158 0.000 0.771 95 G HN 0.425 nan 8.290 nan 0.000 0.545 96 L N 1.399 122.501 121.223 -0.201 0.000 2.027 96 L HA 0.239 4.579 4.340 -0.000 0.000 0.206 96 L C 3.055 179.739 176.870 -0.311 0.000 1.074 96 L CA 2.080 56.604 54.840 -0.526 0.000 0.745 96 L CB -0.961 40.988 42.059 -0.183 0.000 0.898 96 L HN 0.229 nan 8.230 nan 0.000 0.433 97 A N -0.520 122.232 122.820 -0.114 0.000 1.873 97 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 97 A C 2.329 179.879 177.584 -0.057 0.000 1.193 97 A CA 2.235 54.234 52.037 -0.062 0.000 0.629 97 A CB -1.447 17.553 19.000 0.001 0.000 0.826 97 A HN 0.574 nan 8.150 nan 0.000 0.447 98 F N 0.975 120.858 119.950 -0.111 0.000 2.126 98 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 98 F C 2.512 178.256 175.800 -0.093 0.000 1.096 98 F CA 1.369 59.324 58.000 -0.074 0.000 1.255 98 F CB -0.498 38.483 39.000 -0.032 0.000 0.997 98 F HN 0.254 nan 8.300 nan 0.000 0.479 99 A N 0.578 123.274 122.820 -0.206 0.000 1.902 99 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 99 A C 2.309 179.729 177.584 -0.274 0.000 1.181 99 A CA 1.799 53.683 52.037 -0.256 0.000 0.623 99 A CB -1.135 17.645 19.000 -0.367 0.000 0.818 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 L N -0.824 120.244 121.223 -0.257 0.000 1.994 100 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 100 L C 2.605 179.350 176.870 -0.209 0.000 1.071 100 L CA 1.222 55.947 54.840 -0.190 0.000 0.745 100 L CB -0.645 41.324 42.059 -0.151 0.000 0.892 100 L HN 0.353 nan 8.230 nan 0.000 0.431 101 L N -0.136 120.943 121.223 -0.240 0.000 2.079 101 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 101 L C 2.435 179.124 176.870 -0.301 0.000 1.081 101 L CA 1.643 56.339 54.840 -0.241 0.000 0.752 101 L CB -0.459 41.472 42.059 -0.214 0.000 0.896 101 L HN 0.401 nan 8.230 nan 0.000 0.433 102 S N -1.286 114.143 115.700 -0.452 0.000 2.671 102 S HA 0.016 4.486 4.470 -0.000 0.000 0.220 102 S C 0.468 174.930 174.600 -0.230 0.000 0.951 102 S CA -0.260 57.700 58.200 -0.399 0.000 0.932 102 S CB -0.348 62.468 63.200 -0.640 0.000 0.777 102 S HN 0.482 nan 8.310 nan 0.000 0.508 103 E N 0.109 120.190 120.200 -0.198 0.000 2.328 103 E HA -0.258 4.092 4.350 -0.000 0.000 0.233 103 E C 0.390 176.942 176.600 -0.081 0.000 1.219 103 E CA 0.700 57.022 56.400 -0.130 0.000 0.717 103 E CB -1.309 28.324 29.700 -0.113 0.000 1.210 103 E HN 0.562 nan 8.360 nan 0.000 0.381 104 E N -0.141 120.013 120.200 -0.076 0.000 2.364 104 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 104 E C 0.543 177.168 176.600 0.042 0.000 0.990 104 E CA 1.134 57.532 56.400 -0.002 0.000 0.886 104 E CB 0.775 30.495 29.700 0.033 0.000 0.866 104 E HN 0.271 nan 8.360 nan 0.000 0.493 105 T N -1.955 112.611 114.554 0.020 0.000 2.645 105 T HA 0.568 4.918 4.350 -0.000 0.000 0.300 105 T C -1.474 173.229 174.700 0.006 0.000 1.210 105 T CA -0.090 62.041 62.100 0.053 0.000 1.034 105 T CB 0.990 69.944 68.868 0.143 0.000 1.537 105 T HN 0.077 nan 8.240 nan 0.000 0.492 106 T N -0.061 114.510 114.554 0.028 0.000 2.883 106 T HA 0.524 4.874 4.350 -0.000 0.000 0.301 106 T C 1.339 176.055 174.700 0.027 0.000 1.158 106 T CA -0.841 61.262 62.100 0.005 0.000 1.007 106 T CB 0.964 69.838 68.868 0.011 0.000 1.186 106 T HN 0.448 nan 8.240 nan 0.000 0.499 107 L N 0.335 121.562 121.223 0.007 0.000 2.051 107 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 107 L C 3.152 180.052 176.870 0.050 0.000 1.076 107 L CA 1.552 56.403 54.840 0.020 0.000 0.758 107 L CB -0.523 41.531 42.059 -0.008 0.000 0.890 107 L HN 0.690 nan 8.230 nan 0.000 0.433 108 R N -0.151 120.377 120.500 0.046 0.000 2.070 108 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 108 R C 2.164 178.510 176.300 0.077 0.000 1.137 108 R CA 1.423 57.558 56.100 0.058 0.000 0.945 108 R CB -0.394 29.938 30.300 0.053 0.000 0.845 108 R HN 0.450 nan 8.270 nan 0.000 0.430 109 E N 0.537 120.783 120.200 0.077 0.000 2.171 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 109 E C 1.154 177.824 176.600 0.116 0.000 0.997 109 E CA 0.941 57.394 56.400 0.088 0.000 0.810 109 E CB 0.084 29.837 29.700 0.088 0.000 0.738 109 E HN 0.298 nan 8.360 nan 0.000 0.467 110 Q N -0.656 119.230 119.800 0.143 0.000 2.201 110 Q HA 0.147 4.487 4.340 -0.000 0.000 0.217 110 Q C 0.716 176.859 176.000 0.238 0.000 0.860 110 Q CA 0.390 56.313 55.803 0.200 0.000 0.984 110 Q CB 0.885 29.773 28.738 0.250 0.000 1.095 110 Q HN 0.367 nan 8.270 nan 0.000 0.477 111 G N 1.010 109.917 108.800 0.178 0.000 2.198 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G C -0.120 174.901 174.900 0.202 0.000 1.025 111 G CA 0.211 45.426 45.100 0.191 0.000 0.769 111 G HN 0.331 nan 8.290 nan 0.000 0.507 112 L N 0.145 121.441 121.223 0.120 0.000 2.342 112 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 112 L C 1.056 177.920 176.870 -0.009 0.000 1.008 112 L CA -0.854 53.991 54.840 0.009 0.000 0.818 112 L CB 1.946 43.986 42.059 -0.032 0.000 1.296 112 L HN 0.206 nan 8.230 nan 0.000 0.427 113 S N 2.136 117.806 115.700 -0.049 0.000 2.552 113 S HA 0.114 4.584 4.470 -0.000 0.000 0.289 113 S C -1.668 172.918 174.600 -0.024 0.000 1.304 113 S CA -0.838 57.343 58.200 -0.031 0.000 1.063 113 S CB 0.688 63.856 63.200 -0.054 0.000 0.848 113 S HN 0.404 nan 8.310 nan 0.000 0.499 114 P HA 0.106 nan 4.420 nan 0.000 0.239 114 P C -0.316 176.985 177.300 0.001 0.000 1.184 114 P CA 0.553 63.659 63.100 0.010 0.000 0.760 114 P CB -0.044 31.679 31.700 0.039 0.000 0.884 115 T N 0.694 115.239 114.554 -0.016 0.000 2.807 115 T HA 0.471 4.821 4.350 -0.000 0.000 0.279 115 T C -0.238 174.394 174.700 -0.114 0.000 0.993 115 T CA -0.527 61.547 62.100 -0.043 0.000 0.970 115 T CB 1.214 70.071 68.868 -0.018 0.000 0.950 115 T HN -0.153 nan 8.240 nan 0.000 0.441 116 L N 3.697 124.853 121.223 -0.112 0.000 2.264 116 L HA 0.455 4.795 4.340 -0.000 0.000 0.287 116 L C 0.648 177.405 176.870 -0.188 0.000 1.039 116 L CA -0.706 54.059 54.840 -0.124 0.000 0.829 116 L CB 0.627 42.644 42.059 -0.071 0.000 1.211 116 L HN 0.421 nan 8.230 nan 0.000 0.427 117 R N 4.572 124.909 120.500 -0.272 0.000 2.429 117 R HA 0.338 4.678 4.340 -0.000 0.000 0.302 117 R C -0.295 175.955 176.300 -0.084 0.000 1.268 117 R CA -0.262 55.630 56.100 -0.346 0.000 1.090 117 R CB 0.109 30.183 30.300 -0.378 0.000 1.102 117 R HN 0.546 nan 8.270 nan 0.000 0.522 118 L N 1.317 122.542 121.223 0.002 0.000 2.476 118 L HA 0.203 4.543 4.340 -0.000 0.000 0.255 118 L C 0.746 177.684 176.870 0.113 0.000 1.218 118 L CA -0.397 54.482 54.840 0.064 0.000 0.819 118 L CB 0.136 42.239 42.059 0.074 0.000 1.119 118 L HN 0.519 nan 8.230 nan 0.000 0.485 119 H N 0.128 119.210 119.070 0.021 0.000 2.525 119 H HA 0.355 4.911 4.556 -0.000 0.000 0.340 119 H C -2.418 172.927 175.328 0.027 0.000 1.168 119 H CA -1.697 54.363 56.048 0.020 0.000 1.247 119 H CB 1.808 31.573 29.762 0.005 0.000 1.568 119 H HN 0.245 nan 8.280 nan 0.000 0.536 120 P HA 0.032 nan 4.420 nan 0.000 0.268 120 P C -2.619 174.766 177.300 0.142 0.000 1.208 120 P CA -0.944 62.128 63.100 -0.047 0.000 0.777 120 P CB 0.128 31.725 31.700 -0.171 0.000 0.875 121 P HA 0.041 nan 4.420 nan 0.000 0.269 121 P C -0.429 176.916 177.300 0.074 0.000 1.252 121 P CA 0.139 63.294 63.100 0.092 0.000 0.780 121 P CB 0.404 32.153 31.700 0.082 0.000 0.829 122 R N 2.741 123.295 120.500 0.090 0.000 2.484 122 R HA 0.270 4.610 4.340 -0.000 0.000 0.293 122 R C 1.369 177.689 176.300 0.033 0.000 1.023 122 R CA 0.459 56.593 56.100 0.058 0.000 1.037 122 R CB -0.768 29.548 30.300 0.026 0.000 0.951 122 R HN 0.808 nan 8.270 nan 0.000 0.418 123 G N 1.147 109.959 108.800 0.021 0.000 2.195 123 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 123 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 123 G C 0.545 175.447 174.900 0.004 0.000 0.984 123 G CA 0.095 45.203 45.100 0.013 0.000 0.633 123 G HN 1.273 nan 8.290 nan 0.000 0.525 124 G N -0.328 108.463 108.800 -0.016 0.000 2.731 124 G HA2 0.248 4.208 3.960 -0.000 0.000 0.686 124 G HA3 0.248 4.208 3.960 -0.000 0.000 0.686 124 G C -0.028 174.871 174.900 -0.002 0.000 1.395 124 G CA 0.509 45.563 45.100 -0.076 0.000 0.870 124 G HN 2.076 nan 8.290 nan 0.000 0.591 125 H N -0.544 118.550 119.070 0.040 0.000 2.497 125 H HA 0.566 5.122 4.556 -0.000 0.000 0.331 125 H C 0.178 175.531 175.328 0.042 0.000 1.457 125 H CA -0.149 55.927 56.048 0.047 0.000 1.459 125 H CB 1.251 31.047 29.762 0.057 0.000 1.728 125 H HN 0.337 nan 8.280 nan 0.000 0.691 126 D N -0.460 120.100 120.400 0.267 0.000 2.349 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 126 D C 0.710 177.099 176.300 0.149 0.000 1.029 126 D CA 1.168 55.258 54.000 0.150 0.000 0.879 126 D CB 0.077 40.912 40.800 0.059 0.000 0.906 126 D HN 0.811 nan 8.370 nan 0.000 0.528 127 G N 0.158 109.095 108.800 0.229 0.000 2.742 127 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 127 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 127 G C 0.152 175.003 174.900 -0.080 0.000 1.220 127 G CA -0.372 44.808 45.100 0.133 0.000 0.783 127 G HN 0.242 nan 8.290 nan 0.000 0.646 128 V N -1.875 118.010 119.914 -0.050 0.000 3.170 128 V HA 0.534 4.654 4.120 -0.000 0.000 0.354 128 V C 1.116 177.132 176.094 -0.130 0.000 1.350 128 V CA 0.681 62.913 62.300 -0.113 0.000 1.244 128 V CB -0.020 31.767 31.823 -0.061 0.000 1.222 128 V HN 0.654 nan 8.190 nan 0.000 0.478 129 K N -0.291 120.003 120.400 -0.177 0.000 2.402 129 K HA 0.375 4.695 4.320 -0.000 0.000 0.204 129 K C -0.300 175.923 176.600 -0.627 0.000 1.056 129 K CA -0.150 55.912 56.287 -0.375 0.000 1.069 129 K CB 0.521 32.769 32.500 -0.420 0.000 0.888 129 K HN 0.586 nan 8.250 nan 0.000 0.546 130 H N -0.085 118.947 119.070 -0.064 0.000 2.961 130 H HA 0.268 4.824 4.556 -0.000 0.000 0.371 130 H C -2.737 172.545 175.328 -0.078 0.000 1.190 130 H CA -1.945 54.064 56.048 -0.065 0.000 1.138 130 H CB 2.105 31.837 29.762 -0.050 0.000 1.816 130 H HN -0.126 nan 8.280 nan 0.000 0.551 131 P HA 0.077 nan 4.420 nan 0.000 0.282 131 P C 0.936 178.197 177.300 -0.064 0.000 1.287 131 P CA -0.438 62.650 63.100 -0.021 0.000 0.792 131 P CB 1.576 33.261 31.700 -0.024 0.000 1.163 132 V N 0.767 120.591 119.914 -0.149 0.000 2.287 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 132 V C 2.371 178.376 176.094 -0.149 0.000 1.053 132 V CA 2.095 64.258 62.300 -0.228 0.000 1.027 132 V CB -1.372 30.209 31.823 -0.403 0.000 0.646 132 V HN 0.591 nan 8.190 nan 0.000 0.447 133 K N -0.325 120.005 120.400 -0.117 0.000 2.520 133 K HA -0.153 4.167 4.320 -0.000 0.000 0.197 133 K C 1.486 178.040 176.600 -0.077 0.000 1.043 133 K CA 1.047 57.282 56.287 -0.087 0.000 0.944 133 K CB -0.096 32.364 32.500 -0.066 0.000 0.770 133 K HN 0.585 nan 8.250 nan 0.000 0.480 134 E N -1.112 119.041 120.200 -0.077 0.000 2.583 134 E HA 0.075 4.425 4.350 -0.000 0.000 0.213 134 E C 0.551 177.081 176.600 -0.117 0.000 0.989 134 E CA 0.134 56.474 56.400 -0.101 0.000 0.991 134 E CB 1.154 30.795 29.700 -0.099 0.000 1.040 134 E HN 0.395 nan 8.360 nan 0.000 0.481 135 G N 0.980 109.728 108.800 -0.087 0.000 2.176 135 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 135 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 135 G C 0.574 175.453 174.900 -0.034 0.000 0.986 135 G CA -0.198 44.860 45.100 -0.070 0.000 0.643 135 G HN 0.452 nan 8.290 nan 0.000 0.522 136 G N -1.030 107.763 108.800 -0.012 0.000 2.510 136 G HA2 0.494 4.454 3.960 -0.000 0.000 0.280 136 G HA3 0.494 4.454 3.960 -0.000 0.000 0.280 136 G C 0.497 175.370 174.900 -0.045 0.000 1.386 136 G CA 0.683 45.796 45.100 0.021 0.000 1.047 136 G HN 0.417 nan 8.290 nan 0.000 0.527 137 Q N -1.619 118.148 119.800 -0.055 0.000 2.189 137 Q HA 0.328 4.668 4.340 -0.000 0.000 0.223 137 Q C 0.417 176.475 176.000 0.096 0.000 0.828 137 Q CA -0.091 55.703 55.803 -0.014 0.000 0.967 137 Q CB 0.058 28.719 28.738 -0.129 0.000 1.139 137 Q HN 0.413 nan 8.270 nan 0.000 0.497 138 L N -0.124 121.106 121.223 0.012 0.000 2.399 138 L HA 0.677 5.017 4.340 -0.000 0.000 0.266 138 L C 0.872 177.782 176.870 0.066 0.000 1.114 138 L CA 0.032 54.894 54.840 0.037 0.000 0.804 138 L CB 0.930 42.961 42.059 -0.047 0.000 1.146 138 L HN 0.308 nan 8.230 nan 0.000 0.451 139 G N 1.576 110.444 108.800 0.113 0.000 2.627 139 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 139 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 139 G C -0.647 174.086 174.900 -0.278 0.000 1.331 139 G CA -0.451 44.695 45.100 0.077 0.000 0.891 139 G HN 0.756 nan 8.290 nan 0.000 0.539 140 K N 0.541 120.538 120.400 -0.672 0.000 2.401 140 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 140 K C 0.301 176.660 176.600 -0.402 0.000 1.018 140 K CA 0.024 55.609 56.287 -1.170 0.000 0.981 140 K CB 0.011 32.081 32.500 -0.717 0.000 0.933 140 K HN 0.611 nan 8.250 nan 0.000 0.477 141 H N 1.602 120.332 119.070 -0.566 0.000 2.737 141 H HA 0.152 4.708 4.556 -0.000 0.000 0.358 141 H C -0.661 174.555 175.328 -0.186 0.000 1.187 141 H CA -1.190 54.688 56.048 -0.283 0.000 1.221 141 H CB 1.612 31.250 29.762 -0.207 0.000 1.799 141 H HN 0.652 nan 8.280 nan 0.000 0.568 142 D N 0.043 120.444 120.400 0.002 0.000 2.360 142 D HA 0.013 4.653 4.640 -0.000 0.000 0.242 142 D C 0.893 177.212 176.300 0.033 0.000 1.184 142 D CA 0.134 54.134 54.000 -0.000 0.000 0.930 142 D CB 1.419 42.211 40.800 -0.014 0.000 1.161 142 D HN 0.473 nan 8.370 nan 0.000 0.447 143 T N 0.596 115.170 114.554 0.033 0.000 2.788 143 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 143 T C 1.597 176.317 174.700 0.034 0.000 1.044 143 T CA 1.297 63.421 62.100 0.040 0.000 1.139 143 T CB -0.001 68.889 68.868 0.037 0.000 0.867 143 T HN 0.512 nan 8.240 nan 0.000 0.454 144 E N 0.419 120.635 120.200 0.027 0.000 2.152 144 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 144 E C 2.379 179.000 176.600 0.035 0.000 0.983 144 E CA 0.973 57.388 56.400 0.024 0.000 0.818 144 E CB -0.380 29.329 29.700 0.014 0.000 0.758 144 E HN 0.487 nan 8.360 nan 0.000 0.467 145 G N 1.535 110.362 108.800 0.044 0.000 2.404 145 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 145 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 145 G C 1.576 176.571 174.900 0.159 0.000 1.174 145 G CA 0.457 45.610 45.100 0.088 0.000 0.780 145 G HN 0.219 nan 8.290 nan 0.000 0.537 146 I N 1.583 122.217 120.570 0.106 0.000 2.179 146 I HA -0.088 4.082 4.170 -0.000 0.000 0.242 146 I C 2.239 178.368 176.117 0.021 0.000 1.088 146 I CA 1.277 62.587 61.300 0.016 0.000 1.357 146 I CB -0.741 37.251 38.000 -0.013 0.000 1.051 146 I HN 0.093 nan 8.210 nan 0.000 0.409 147 D N 0.983 121.402 120.400 0.032 0.000 2.116 147 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 147 D C 1.835 178.153 176.300 0.030 0.000 0.998 147 D CA 1.313 55.329 54.000 0.026 0.000 0.836 147 D CB -0.241 40.575 40.800 0.025 0.000 0.951 147 D HN 0.340 nan 8.370 nan 0.000 0.449 148 D N -0.116 120.308 120.400 0.041 0.000 2.104 148 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 148 D C 2.202 178.532 176.300 0.050 0.000 0.994 148 D CA 0.464 54.490 54.000 0.044 0.000 0.830 148 D CB -0.381 40.450 40.800 0.050 0.000 0.959 148 D HN 0.135 nan 8.370 nan 0.000 0.452 149 L N 1.055 122.314 121.223 0.061 0.000 1.989 149 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 149 L C 2.393 179.288 176.870 0.042 0.000 1.071 149 L CA 1.418 56.294 54.840 0.060 0.000 0.749 149 L CB -0.721 41.358 42.059 0.033 0.000 0.890 149 L HN 0.005 nan 8.230 nan 0.000 0.431 150 L N -0.821 120.415 121.223 0.021 0.000 2.079 150 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 150 L C 2.492 179.375 176.870 0.021 0.000 1.081 150 L CA 1.619 56.469 54.840 0.018 0.000 0.752 150 L CB -0.560 41.504 42.059 0.008 0.000 0.896 150 L HN 0.385 nan 8.230 nan 0.000 0.433 151 E N -0.247 119.965 120.200 0.021 0.000 2.152 151 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 151 E C 2.183 178.792 176.600 0.015 0.000 0.983 151 E CA 0.880 57.288 56.400 0.014 0.000 0.818 151 E CB -0.052 29.655 29.700 0.012 0.000 0.758 151 E HN 0.470 nan 8.360 nan 0.000 0.467 152 A N 0.256 123.094 122.820 0.031 0.000 2.119 152 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 152 A C 1.741 179.358 177.584 0.055 0.000 1.152 152 A CA 0.714 52.773 52.037 0.037 0.000 0.708 152 A CB -0.040 18.991 19.000 0.052 0.000 0.805 152 A HN 0.140 nan 8.150 nan 0.000 0.460 153 M N -0.036 119.601 119.600 0.062 0.000 2.484 153 M HA 0.141 4.621 4.480 -0.000 0.000 0.307 153 M C 0.975 177.315 176.300 0.067 0.000 1.149 153 M CA -0.254 55.105 55.300 0.098 0.000 0.972 153 M CB 0.132 32.791 32.600 0.098 0.000 1.400 153 M HN 0.404 nan 8.290 nan 0.000 0.508 154 R N 0.000 120.508 120.500 0.014 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535