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 3g71_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 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 H N 1.825 120.873 119.070 -0.037 0.000 2.567 2 H HA 0.855 5.411 4.556 -0.000 0.000 0.345 2 H C -0.170 175.162 175.328 0.006 0.000 1.169 2 H CA -0.733 55.333 56.048 0.031 0.000 1.227 2 H CB 1.982 31.808 29.762 0.107 0.000 1.607 2 H HN 0.726 nan 8.280 nan 0.000 0.534 3 A N 3.280 126.208 122.820 0.181 0.000 2.293 3 A HA 0.346 4.666 4.320 -0.000 0.000 0.312 3 A C -0.673 176.973 177.584 0.103 0.000 1.309 3 A CA -0.587 51.502 52.037 0.087 0.000 0.839 3 A CB 0.060 19.085 19.000 0.043 0.000 1.155 3 A HN 0.531 nan 8.150 nan 0.000 0.501 4 L N 2.820 124.095 121.223 0.087 0.000 2.326 4 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 4 L C -0.701 176.218 176.870 0.082 0.000 1.092 4 L CA -0.548 54.351 54.840 0.099 0.000 0.810 4 L CB 1.562 43.656 42.059 0.058 0.000 1.153 4 L HN 0.414 nan 8.230 nan 0.000 0.439 5 V N 3.370 123.341 119.914 0.095 0.000 2.525 5 V HA 0.222 4.342 4.120 -0.000 0.000 0.299 5 V C -0.169 175.993 176.094 0.113 0.000 1.034 5 V CA -0.684 61.670 62.300 0.090 0.000 0.863 5 V CB 1.684 33.544 31.823 0.061 0.000 0.999 5 V HN 0.736 nan 8.190 nan 0.000 0.423 6 Q N 3.280 123.152 119.800 0.119 0.000 2.296 6 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 6 Q C 0.016 176.093 176.000 0.129 0.000 0.981 6 Q CA -0.027 55.849 55.803 0.123 0.000 0.905 6 Q CB 0.936 29.733 28.738 0.099 0.000 1.186 6 Q HN 0.797 nan 8.270 nan 0.000 0.399 7 L N 2.980 124.286 121.223 0.138 0.000 2.781 7 L HA 0.337 4.677 4.340 -0.000 0.000 0.245 7 L C 0.308 177.263 176.870 0.143 0.000 1.118 7 L CA 0.065 54.990 54.840 0.142 0.000 0.918 7 L CB 0.477 42.595 42.059 0.098 0.000 1.246 7 L HN 0.498 nan 8.230 nan 0.000 0.526 8 R N 0.037 120.636 120.500 0.164 0.000 2.562 8 R HA 0.501 4.841 4.340 -0.000 0.000 0.298 8 R C 0.180 176.564 176.300 0.140 0.000 0.961 8 R CA -0.490 55.723 56.100 0.188 0.000 0.881 8 R CB 1.914 32.411 30.300 0.329 0.000 1.159 8 R HN -0.026 nan 8.270 nan 0.000 0.450 9 G N 0.619 109.473 108.800 0.090 0.000 2.712 9 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.258 9 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.258 9 G C 0.635 175.519 174.900 -0.027 0.000 1.241 9 G CA -0.247 44.870 45.100 0.027 0.000 0.923 9 G HN 0.842 nan 8.290 nan 0.000 0.548 10 E N -1.621 118.551 120.200 -0.047 0.000 2.230 10 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 10 E C 0.659 177.216 176.600 -0.071 0.000 0.987 10 E CA -0.026 56.325 56.400 -0.082 0.000 0.841 10 E CB -0.149 29.519 29.700 -0.054 0.000 0.783 10 E HN 0.134 nan 8.360 nan 0.000 0.481 11 V N 3.189 123.082 119.914 -0.035 0.000 2.599 11 V HA -0.073 4.047 4.120 -0.000 0.000 0.300 11 V C 0.360 176.452 176.094 -0.003 0.000 1.034 11 V CA 0.259 62.548 62.300 -0.019 0.000 1.115 11 V CB 0.100 31.919 31.823 -0.007 0.000 0.934 11 V HN 0.443 nan 8.190 nan 0.000 0.485 12 N N 0.440 119.139 118.700 -0.001 0.000 2.936 12 N HA -0.204 4.536 4.740 -0.000 0.000 0.236 12 N C 0.101 175.643 175.510 0.054 0.000 0.930 12 N CA 1.745 54.811 53.050 0.028 0.000 0.966 12 N CB -0.821 37.698 38.487 0.054 0.000 1.090 12 N HN 0.933 nan 8.380 nan 0.000 0.592 13 M N 0.840 120.423 119.600 -0.028 0.000 2.249 13 M HA 0.220 4.700 4.480 -0.000 0.000 0.351 13 M C 0.296 176.580 176.300 -0.027 0.000 1.180 13 M CA -0.264 54.958 55.300 -0.130 0.000 1.127 13 M CB 0.796 33.056 32.600 -0.566 0.000 1.546 13 M HN 0.041 nan 8.290 nan 0.000 0.461 14 H N 2.610 121.588 119.070 -0.152 0.000 2.972 14 H HA -0.017 4.539 4.556 -0.000 0.000 0.343 14 H C 0.710 175.971 175.328 -0.111 0.000 1.054 14 H CA 0.343 56.339 56.048 -0.087 0.000 1.412 14 H CB 0.717 30.460 29.762 -0.032 0.000 1.385 14 H HN 0.857 nan 8.280 nan 0.000 0.600 15 T N 1.806 116.367 114.554 0.012 0.000 2.746 15 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 15 T C 1.579 176.272 174.700 -0.011 0.000 1.039 15 T CA 1.605 63.693 62.100 -0.021 0.000 1.142 15 T CB -0.223 68.626 68.868 -0.031 0.000 0.866 15 T HN 0.738 nan 8.240 nan 0.000 0.444 16 D N 1.194 121.607 120.400 0.021 0.000 2.263 16 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 16 D C 1.841 178.137 176.300 -0.006 0.000 0.971 16 D CA 0.740 54.747 54.000 0.012 0.000 0.867 16 D CB -0.592 40.227 40.800 0.032 0.000 0.929 16 D HN 0.428 nan 8.370 nan 0.000 0.492 17 I N -0.306 120.256 120.570 -0.012 0.000 2.585 17 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 17 I C 2.714 178.764 176.117 -0.113 0.000 1.129 17 I CA 0.376 61.640 61.300 -0.059 0.000 1.455 17 I CB -0.286 37.657 38.000 -0.094 0.000 1.111 17 I HN -0.008 nan 8.210 nan 0.000 0.433 18 Q N 0.859 120.580 119.800 -0.131 0.000 2.119 18 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 18 Q C 1.480 177.417 176.000 -0.104 0.000 0.972 18 Q CA 1.441 57.161 55.803 -0.137 0.000 0.847 18 Q CB 0.150 28.815 28.738 -0.121 0.000 0.903 18 Q HN 0.426 nan 8.270 nan 0.000 0.433 19 D N -0.639 119.716 120.400 -0.074 0.000 2.178 19 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 19 D C 1.641 177.898 176.300 -0.071 0.000 0.974 19 D CA 1.182 55.145 54.000 -0.063 0.000 0.841 19 D CB -0.053 40.724 40.800 -0.040 0.000 0.953 19 D HN 0.214 nan 8.370 nan 0.000 0.478 20 T N 0.843 115.357 114.554 -0.066 0.000 2.821 20 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 20 T C 2.193 176.850 174.700 -0.072 0.000 1.046 20 T CA 0.373 62.437 62.100 -0.060 0.000 1.139 20 T CB -0.110 68.732 68.868 -0.044 0.000 0.871 20 T HN 0.122 nan 8.240 nan 0.000 0.454 21 L N 0.687 121.856 121.223 -0.091 0.000 2.131 21 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 21 L C 2.567 179.316 176.870 -0.201 0.000 1.092 21 L CA 1.300 56.075 54.840 -0.108 0.000 0.759 21 L CB -0.413 41.582 42.059 -0.106 0.000 0.903 21 L HN 0.344 nan 8.230 nan 0.000 0.435 22 E N -0.715 119.334 120.200 -0.252 0.000 2.299 22 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 22 E C 2.181 178.663 176.600 -0.197 0.000 0.998 22 E CA 0.658 56.800 56.400 -0.430 0.000 0.851 22 E CB 0.084 29.601 29.700 -0.305 0.000 0.795 22 E HN 0.511 nan 8.360 nan 0.000 0.492 23 M N 0.149 119.688 119.600 -0.102 0.000 2.388 23 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 23 M C 1.478 177.772 176.300 -0.009 0.000 1.088 23 M CA 0.865 56.140 55.300 -0.043 0.000 1.134 23 M CB 0.314 32.883 32.600 -0.052 0.000 1.384 23 M HN 0.067 nan 8.290 nan 0.000 0.447 24 L N 0.561 121.775 121.223 -0.016 0.000 2.645 24 L HA 0.082 4.422 4.340 -0.000 0.000 0.234 24 L C 0.127 177.016 176.870 0.032 0.000 1.165 24 L CA -0.183 54.685 54.840 0.047 0.000 0.944 24 L CB -0.561 41.528 42.059 0.050 0.000 1.149 24 L HN 0.396 nan 8.230 nan 0.000 0.446 25 N N 0.881 119.587 118.700 0.009 0.000 2.714 25 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 25 N C -0.026 175.538 175.510 0.091 0.000 1.117 25 N CA 0.972 54.069 53.050 0.078 0.000 0.719 25 N CB -1.066 37.483 38.487 0.104 0.000 1.081 25 N HN 0.435 nan 8.380 nan 0.000 0.557 26 I N 0.294 120.829 120.570 -0.058 0.000 2.405 26 I HA 0.194 4.364 4.170 -0.000 0.000 0.280 26 I C 0.674 176.707 176.117 -0.141 0.000 1.027 26 I CA -0.530 60.782 61.300 0.020 0.000 1.161 26 I CB 0.534 38.564 38.000 0.050 0.000 1.300 26 I HN -0.023 nan 8.210 nan 0.000 0.463 27 H N 4.821 123.875 119.070 -0.027 0.000 2.582 27 H HA 0.298 4.854 4.556 -0.000 0.000 0.269 27 H C -0.223 175.094 175.328 -0.019 0.000 0.962 27 H CA 0.400 56.397 56.048 -0.084 0.000 1.230 27 H CB 0.191 29.852 29.762 -0.169 0.000 1.445 27 H HN 0.527 nan 8.280 nan 0.000 0.528 28 H N -1.042 117.864 119.070 -0.273 0.000 2.812 28 H HA 0.358 4.914 4.556 -0.000 0.000 0.355 28 H C -0.189 174.972 175.328 -0.279 0.000 1.207 28 H CA -1.334 54.468 56.048 -0.409 0.000 1.217 28 H CB 0.548 29.866 29.762 -0.741 0.000 1.874 28 H HN -0.159 nan 8.280 nan 0.000 0.581 29 V N 1.868 121.770 119.914 -0.020 0.000 2.775 29 V HA 0.022 4.142 4.120 -0.000 0.000 0.299 29 V C 0.500 176.642 176.094 0.080 0.000 1.062 29 V CA -0.181 62.140 62.300 0.035 0.000 1.063 29 V CB 0.334 32.175 31.823 0.029 0.000 0.994 29 V HN 0.846 nan 8.190 nan 0.000 0.483 30 N N 0.542 119.319 118.700 0.129 0.000 2.909 30 N HA -0.185 4.555 4.740 -0.000 0.000 0.242 30 N C 0.131 175.794 175.510 0.255 0.000 0.975 30 N CA 1.072 54.220 53.050 0.163 0.000 0.921 30 N CB -1.520 37.041 38.487 0.123 0.000 1.112 30 N HN 0.907 nan 8.380 nan 0.000 0.581 31 H N -0.584 118.526 119.070 0.068 0.000 2.511 31 H HA 0.462 5.018 4.556 -0.000 0.000 0.346 31 H C 0.035 175.385 175.328 0.036 0.000 1.128 31 H CA -0.089 55.987 56.048 0.046 0.000 1.342 31 H CB 1.637 31.423 29.762 0.040 0.000 1.470 31 H HN 0.262 nan 8.280 nan 0.000 0.546 32 C N 2.985 122.326 119.300 0.069 0.000 2.547 32 C HA 0.481 4.941 4.460 -0.000 0.000 0.313 32 C C 0.021 175.017 174.990 0.010 0.000 1.191 32 C CA -0.162 58.879 59.018 0.040 0.000 1.474 32 C CB 1.353 29.105 27.740 0.019 0.000 2.081 32 C HN 0.839 nan 8.230 nan 0.000 0.476 33 T N 4.501 119.067 114.554 0.020 0.000 2.916 33 T HA 0.642 4.992 4.350 -0.000 0.000 0.292 33 T C -1.272 173.422 174.700 -0.011 0.000 1.055 33 T CA -0.458 61.644 62.100 0.003 0.000 1.009 33 T CB 0.992 69.872 68.868 0.019 0.000 1.118 33 T HN 0.666 nan 8.240 nan 0.000 0.497 34 L N 3.912 125.112 121.223 -0.038 0.000 2.283 34 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 34 L C -0.058 176.733 176.870 -0.133 0.000 1.033 34 L CA -1.001 53.801 54.840 -0.064 0.000 0.848 34 L CB 1.321 43.341 42.059 -0.066 0.000 1.226 34 L HN 0.358 nan 8.230 nan 0.000 0.429 35 V N 5.270 125.088 119.914 -0.161 0.000 2.394 35 V HA 0.575 4.695 4.120 -0.000 0.000 0.282 35 V C -2.287 173.559 176.094 -0.414 0.000 1.031 35 V CA -1.891 60.187 62.300 -0.369 0.000 0.881 35 V CB 1.910 33.593 31.823 -0.234 0.000 0.982 35 V HN 0.416 nan 8.190 nan 0.000 0.451 36 P HA 0.257 nan 4.420 nan 0.000 0.272 36 P C -0.901 176.207 177.300 -0.319 0.000 1.240 36 P CA -0.132 62.723 63.100 -0.408 0.000 0.791 36 P CB 0.419 31.894 31.700 -0.376 0.000 0.978 37 E N 0.508 120.576 120.200 -0.220 0.000 2.136 37 E HA 0.198 4.548 4.350 -0.000 0.000 0.246 37 E C -0.417 176.152 176.600 -0.052 0.000 1.017 37 E CA -0.208 56.092 56.400 -0.165 0.000 0.883 37 E CB -0.003 29.544 29.700 -0.256 0.000 1.199 37 E HN 0.442 nan 8.360 nan 0.000 0.447 38 T N -1.225 113.352 114.554 0.039 0.000 2.940 38 T HA 0.190 4.540 4.350 -0.000 0.000 0.288 38 T C 0.635 175.384 174.700 0.080 0.000 1.045 38 T CA -0.901 61.245 62.100 0.077 0.000 1.018 38 T CB 1.450 70.406 68.868 0.147 0.000 1.151 38 T HN -0.031 nan 8.240 nan 0.000 0.529 39 D N 0.725 121.155 120.400 0.050 0.000 2.117 39 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 39 D C 2.257 178.570 176.300 0.022 0.000 0.987 39 D CA 1.540 55.559 54.000 0.032 0.000 0.829 39 D CB -0.572 40.238 40.800 0.016 0.000 0.961 39 D HN 0.659 nan 8.370 nan 0.000 0.460 40 A N -0.345 122.479 122.820 0.006 0.000 1.930 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 40 A C 1.997 179.522 177.584 -0.099 0.000 1.175 40 A CA 0.994 52.989 52.037 -0.070 0.000 0.627 40 A CB -0.948 17.973 19.000 -0.132 0.000 0.815 40 A HN 0.290 nan 8.150 nan 0.000 0.443 41 Y N -1.028 119.252 120.300 -0.033 0.000 2.457 41 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 41 Y C 2.608 178.476 175.900 -0.054 0.000 1.125 41 Y CA 1.072 59.145 58.100 -0.044 0.000 1.254 41 Y CB 0.013 38.446 38.460 -0.045 0.000 1.012 41 Y HN 0.216 nan 8.280 nan 0.000 0.555 42 R N -0.459 120.105 120.500 0.105 0.000 2.090 42 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 42 R C 2.441 178.746 176.300 0.009 0.000 1.110 42 R CA 1.043 57.173 56.100 0.050 0.000 0.973 42 R CB -0.508 29.825 30.300 0.054 0.000 0.869 42 R HN 0.392 nan 8.270 nan 0.000 0.440 43 G N 0.224 109.024 108.800 0.001 0.000 2.422 43 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 43 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 43 G C 1.381 176.264 174.900 -0.028 0.000 1.140 43 G CA 0.324 45.416 45.100 -0.014 0.000 0.775 43 G HN 0.177 nan 8.290 nan 0.000 0.545 44 M N 0.691 120.270 119.600 -0.035 0.000 2.200 44 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 44 M C 2.742 179.008 176.300 -0.056 0.000 1.066 44 M CA 1.257 56.533 55.300 -0.040 0.000 1.127 44 M CB -0.213 32.363 32.600 -0.040 0.000 1.379 44 M HN 0.237 nan 8.290 nan 0.000 0.420 45 V N -2.513 117.339 119.914 -0.104 0.000 2.871 45 V HA 0.096 4.216 4.120 -0.000 0.000 0.256 45 V C 2.195 178.148 176.094 -0.236 0.000 1.082 45 V CA 1.302 63.441 62.300 -0.269 0.000 1.105 45 V CB -1.313 30.172 31.823 -0.563 0.000 0.713 45 V HN 0.314 nan 8.190 nan 0.000 0.473 46 A N 0.477 123.233 122.820 -0.107 0.000 1.968 46 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 46 A C 2.337 179.924 177.584 0.006 0.000 1.169 46 A CA 1.710 53.735 52.037 -0.019 0.000 0.638 46 A CB -0.451 18.553 19.000 0.006 0.000 0.812 46 A HN 0.578 nan 8.150 nan 0.000 0.446 47 K N -0.429 119.970 120.400 -0.002 0.000 2.228 47 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 47 K C 0.915 177.557 176.600 0.071 0.000 1.051 47 K CA 1.164 57.464 56.287 0.022 0.000 0.960 47 K CB 0.073 32.577 32.500 0.006 0.000 0.743 47 K HN 0.260 nan 8.250 nan 0.000 0.458 48 V N 1.377 121.329 119.914 0.062 0.000 3.621 48 V HA -0.055 4.065 4.120 -0.000 0.000 0.285 48 V C 1.611 177.805 176.094 0.167 0.000 1.346 48 V CA 0.213 62.604 62.300 0.151 0.000 1.104 48 V CB -0.225 31.647 31.823 0.082 0.000 0.913 48 V HN 0.422 nan 8.190 nan 0.000 0.432 49 N N 1.815 120.580 118.700 0.108 0.000 2.187 49 N HA -0.268 4.472 4.740 -0.000 0.000 0.194 49 N C 1.082 176.636 175.510 0.074 0.000 1.002 49 N CA 2.106 55.259 53.050 0.172 0.000 0.882 49 N CB 0.086 38.661 38.487 0.146 0.000 1.003 49 N HN 0.551 nan 8.380 nan 0.000 0.443 50 D N -1.446 118.899 120.400 -0.092 0.000 2.350 50 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 50 D C 0.359 176.288 176.300 -0.618 0.000 1.031 50 D CA 0.346 54.109 54.000 -0.395 0.000 0.861 50 D CB -0.015 40.420 40.800 -0.608 0.000 0.926 50 D HN 0.373 nan 8.370 nan 0.000 0.520 51 F N 0.175 120.139 119.950 0.023 0.000 2.729 51 F HA 0.224 4.751 4.527 -0.000 0.000 0.315 51 F C 0.448 176.275 175.800 0.045 0.000 1.102 51 F CA -0.331 57.681 58.000 0.020 0.000 1.204 51 F CB 1.084 40.088 39.000 0.008 0.000 1.052 51 F HN -0.290 nan 8.300 nan 0.000 0.551 52 V N -0.087 119.948 119.914 0.201 0.000 3.156 52 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 52 V C -1.266 174.959 176.094 0.218 0.000 1.208 52 V CA -0.984 61.440 62.300 0.205 0.000 1.063 52 V CB 2.242 34.192 31.823 0.211 0.000 1.098 52 V HN -0.067 nan 8.190 nan 0.000 0.452 53 A N 2.302 125.256 122.820 0.223 0.000 2.414 53 A HA 0.850 5.170 4.320 -0.000 0.000 0.286 53 A C -1.136 176.543 177.584 0.158 0.000 1.073 53 A CA -0.369 51.766 52.037 0.163 0.000 0.727 53 A CB 0.836 19.843 19.000 0.012 0.000 1.215 53 A HN 1.226 nan 8.150 nan 0.000 0.430 54 F N 0.829 120.769 119.950 -0.017 0.000 2.664 54 F HA 0.998 5.525 4.527 -0.000 0.000 0.329 54 F C 0.267 175.979 175.800 -0.146 0.000 1.090 54 F CA -0.513 57.427 58.000 -0.100 0.000 0.978 54 F CB 1.518 40.455 39.000 -0.105 0.000 1.378 54 F HN 1.293 nan 8.300 nan 0.000 0.495 55 G N 0.280 109.044 108.800 -0.060 0.000 2.339 55 G HA2 0.243 4.203 3.960 -0.000 0.000 0.302 55 G HA3 0.243 4.203 3.960 -0.000 0.000 0.302 55 G C -2.346 172.606 174.900 0.086 0.000 1.425 55 G CA -1.095 43.909 45.100 -0.159 0.000 0.899 55 G HN 1.022 nan 8.290 nan 0.000 0.619 56 E N 1.387 121.710 120.200 0.205 0.000 2.223 56 E HA 0.432 4.782 4.350 -0.000 0.000 0.282 56 E C -1.917 174.732 176.600 0.082 0.000 1.046 56 E CA -1.651 54.873 56.400 0.207 0.000 0.857 56 E CB 1.210 31.026 29.700 0.192 0.000 1.055 56 E HN 0.255 nan 8.360 nan 0.000 0.409 57 P HA 0.049 nan 4.420 nan 0.000 0.278 57 P C -0.814 176.498 177.300 0.020 0.000 1.258 57 P CA -0.555 62.559 63.100 0.023 0.000 0.811 57 P CB 1.231 32.937 31.700 0.010 0.000 1.063 58 S N 0.023 115.733 115.700 0.017 0.000 2.584 58 S HA 0.079 4.549 4.470 -0.000 0.000 0.273 58 S C 1.413 176.026 174.600 0.021 0.000 1.311 58 S CA -0.248 57.965 58.200 0.021 0.000 1.034 58 S CB 1.137 64.349 63.200 0.021 0.000 0.939 58 S HN 0.477 nan 8.310 nan 0.000 0.513 59 Q N 1.188 121.009 119.800 0.033 0.000 2.133 59 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 59 Q C 1.858 177.877 176.000 0.032 0.000 0.991 59 Q CA 2.484 58.313 55.803 0.044 0.000 0.867 59 Q CB -0.392 28.395 28.738 0.081 0.000 0.911 59 Q HN 0.926 nan 8.270 nan 0.000 0.417 60 E N -1.454 118.762 120.200 0.027 0.000 2.047 60 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 60 E C 1.636 178.243 176.600 0.012 0.000 0.987 60 E CA 1.672 58.084 56.400 0.019 0.000 0.799 60 E CB 0.032 29.742 29.700 0.017 0.000 0.752 60 E HN 0.517 nan 8.360 nan 0.000 0.449 61 T N 1.383 115.943 114.554 0.009 0.000 2.812 61 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 61 T C 1.779 176.478 174.700 -0.001 0.000 1.042 61 T CA 0.690 62.792 62.100 0.004 0.000 1.140 61 T CB -0.190 68.679 68.868 0.003 0.000 0.870 61 T HN 0.083 nan 8.240 nan 0.000 0.445 62 L N 1.450 122.672 121.223 -0.001 0.000 2.083 62 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 62 L C 2.263 179.127 176.870 -0.009 0.000 1.083 62 L CA 1.744 56.578 54.840 -0.008 0.000 0.752 62 L CB -0.550 41.502 42.059 -0.013 0.000 0.899 62 L HN 0.232 nan 8.230 nan 0.000 0.433 63 E N -1.297 118.903 120.200 0.000 0.000 2.077 63 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 63 E C 1.912 178.511 176.600 -0.001 0.000 0.989 63 E CA 1.797 58.199 56.400 0.004 0.000 0.800 63 E CB -0.091 29.617 29.700 0.013 0.000 0.746 63 E HN 0.555 nan 8.360 nan 0.000 0.452 64 T N 0.434 114.986 114.554 -0.003 0.000 2.737 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 64 T C 2.054 176.745 174.700 -0.015 0.000 1.038 64 T CA 0.995 63.091 62.100 -0.007 0.000 1.144 64 T CB -0.215 68.650 68.868 -0.005 0.000 0.866 64 T HN -0.023 nan 8.240 nan 0.000 0.434 65 V N 1.491 121.395 119.914 -0.016 0.000 2.343 65 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 65 V C 2.488 178.561 176.094 -0.035 0.000 1.051 65 V CA 1.421 63.708 62.300 -0.022 0.000 1.036 65 V CB -0.637 31.174 31.823 -0.019 0.000 0.654 65 V HN 0.429 nan 8.190 nan 0.000 0.451 66 L N -0.263 120.939 121.223 -0.034 0.000 2.141 66 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 66 L C 2.655 179.494 176.870 -0.052 0.000 1.094 66 L CA 1.329 56.141 54.840 -0.046 0.000 0.763 66 L CB -0.675 41.364 42.059 -0.034 0.000 0.908 66 L HN 0.373 nan 8.230 nan 0.000 0.437 67 A N -0.895 121.905 122.820 -0.033 0.000 1.855 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 67 A C 2.429 179.987 177.584 -0.044 0.000 1.191 67 A CA 2.363 54.383 52.037 -0.029 0.000 0.613 67 A CB -0.841 18.153 19.000 -0.011 0.000 0.829 67 A HN 0.336 nan 8.150 nan 0.000 0.442 68 T N -2.176 112.353 114.554 -0.041 0.000 2.978 68 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 68 T C 1.745 176.411 174.700 -0.056 0.000 1.063 68 T CA 1.104 63.177 62.100 -0.045 0.000 1.140 68 T CB -0.131 68.715 68.868 -0.037 0.000 0.886 68 T HN 0.319 nan 8.240 nan 0.000 0.470 69 R N 0.400 120.862 120.500 -0.063 0.000 2.446 69 R HA 0.492 4.832 4.340 -0.000 0.000 0.254 69 R C 0.622 176.856 176.300 -0.109 0.000 0.918 69 R CA 0.046 56.102 56.100 -0.074 0.000 1.069 69 R CB -0.121 30.146 30.300 -0.056 0.000 1.194 69 R HN 0.351 nan 8.270 nan 0.000 0.534 70 A N 1.755 124.499 122.820 -0.126 0.000 2.401 70 A HA 0.338 4.658 4.320 -0.000 0.000 0.259 70 A C -0.201 177.238 177.584 -0.243 0.000 1.103 70 A CA 0.056 51.991 52.037 -0.170 0.000 0.789 70 A CB 0.489 19.391 19.000 -0.163 0.000 1.035 70 A HN 0.127 nan 8.150 nan 0.000 0.491 71 E N 2.115 122.162 120.200 -0.255 0.000 2.359 71 E HA 0.455 4.804 4.350 -0.000 0.000 0.266 71 E C -2.612 173.777 176.600 -0.352 0.000 0.920 71 E CA -1.933 54.290 56.400 -0.296 0.000 0.788 71 E CB 1.622 31.209 29.700 -0.189 0.000 1.279 71 E HN 0.428 nan 8.360 nan 0.000 0.438 72 P HA 0.005 nan 4.420 nan 0.000 0.282 72 P C 0.396 177.637 177.300 -0.098 0.000 1.286 72 P CA -0.380 62.563 63.100 -0.261 0.000 0.777 72 P CB 0.542 32.185 31.700 -0.095 0.000 1.184 73 L N -0.577 120.643 121.223 -0.006 0.000 2.217 73 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 73 L C 0.434 177.301 176.870 -0.006 0.000 1.107 73 L CA 1.958 56.799 54.840 0.002 0.000 0.783 73 L CB -0.418 41.662 42.059 0.036 0.000 0.919 73 L HN 0.339 nan 8.230 nan 0.000 0.442 74 E N -1.537 118.664 120.200 0.003 0.000 2.294 74 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 74 E C -0.535 176.068 176.600 0.006 0.000 0.896 74 E CA 0.022 56.424 56.400 0.002 0.000 0.802 74 E CB 1.348 31.056 29.700 0.014 0.000 1.267 74 E HN 0.128 nan 8.360 nan 0.000 0.406 75 G N 2.378 111.173 108.800 -0.009 0.000 2.381 75 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.672 75 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.672 75 G C -0.282 174.600 174.900 -0.030 0.000 1.324 75 G CA -0.719 44.379 45.100 -0.004 0.000 0.975 75 G HN 0.531 nan 8.290 nan 0.000 0.593 76 D N 0.212 120.602 120.400 -0.016 0.000 2.305 76 D HA 0.250 4.890 4.640 -0.000 0.000 0.206 76 D C 1.902 178.174 176.300 -0.048 0.000 0.974 76 D CA 1.056 55.039 54.000 -0.029 0.000 0.871 76 D CB 0.156 40.953 40.800 -0.007 0.000 0.947 76 D HN 0.987 nan 8.370 nan 0.000 0.516 77 A N 1.611 124.416 122.820 -0.026 0.000 2.608 77 A HA -0.100 4.220 4.320 -0.000 0.000 0.239 77 A C -0.121 177.357 177.584 -0.176 0.000 1.018 77 A CA 0.343 52.367 52.037 -0.022 0.000 0.766 77 A CB 0.055 19.139 19.000 0.140 0.000 0.928 77 A HN -0.057 nan 8.150 nan 0.000 0.512 78 D N 1.123 121.467 120.400 -0.094 0.000 2.389 78 D HA 0.351 4.991 4.640 -0.000 0.000 0.247 78 D C -0.100 176.067 176.300 -0.222 0.000 1.128 78 D CA 0.191 54.116 54.000 -0.126 0.000 0.884 78 D CB 1.031 41.817 40.800 -0.024 0.000 1.194 78 D HN 0.176 nan 8.370 nan 0.000 0.441 79 V N 3.895 123.638 119.914 -0.284 0.000 2.258 79 V HA 0.166 4.286 4.120 -0.000 0.000 0.258 79 V C -0.160 175.926 176.094 -0.013 0.000 1.121 79 V CA -0.517 61.617 62.300 -0.278 0.000 0.942 79 V CB -0.110 31.452 31.823 -0.436 0.000 1.170 79 V HN 0.503 nan 8.190 nan 0.000 0.487 80 D N 1.270 121.745 120.400 0.124 0.000 2.569 80 D HA 0.276 4.916 4.640 -0.000 0.000 0.266 80 D C 0.770 177.180 176.300 0.183 0.000 1.164 80 D CA -0.867 53.207 54.000 0.125 0.000 1.071 80 D CB 0.756 41.620 40.800 0.107 0.000 1.183 80 D HN 0.070 nan 8.370 nan 0.000 0.613 81 D N -0.546 119.933 120.400 0.131 0.000 2.149 81 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 81 D C 1.393 177.774 176.300 0.136 0.000 0.990 81 D CA 1.078 55.154 54.000 0.126 0.000 0.839 81 D CB 0.077 40.927 40.800 0.083 0.000 0.948 81 D HN 0.647 nan 8.370 nan 0.000 0.460 82 E N -0.649 119.631 120.200 0.132 0.000 2.152 82 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 82 E C 1.950 178.626 176.600 0.127 0.000 0.983 82 E CA 0.466 56.927 56.400 0.101 0.000 0.818 82 E CB -0.019 29.733 29.700 0.086 0.000 0.758 82 E HN 0.322 nan 8.360 nan 0.000 0.467 83 W N 0.359 121.706 121.300 0.077 0.000 2.408 83 W HA -0.175 4.485 4.660 -0.000 0.000 0.311 83 W C 2.019 178.640 176.519 0.170 0.000 1.190 83 W CA 1.342 58.773 57.345 0.144 0.000 1.321 83 W CB -0.304 29.225 29.460 0.115 0.000 1.143 83 W HN -0.140 nan 8.180 nan 0.000 0.501 84 V N 1.519 121.725 119.914 0.488 0.000 2.252 84 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 84 V C 2.473 178.658 176.094 0.151 0.000 1.056 84 V CA 2.422 64.954 62.300 0.386 0.000 1.022 84 V CB -1.954 30.054 31.823 0.309 0.000 0.641 84 V HN 0.348 nan 8.190 nan 0.000 0.445 85 A N -0.557 122.313 122.820 0.083 0.000 1.917 85 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 85 A C 2.178 179.692 177.584 -0.117 0.000 1.182 85 A CA 2.222 54.258 52.037 -0.003 0.000 0.633 85 A CB -0.522 18.478 19.000 -0.000 0.000 0.819 85 A HN 0.667 nan 8.150 nan 0.000 0.448 86 E N -2.034 118.022 120.200 -0.239 0.000 2.371 86 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 86 E C 1.331 177.507 176.600 -0.707 0.000 1.012 86 E CA 0.772 56.886 56.400 -0.476 0.000 0.860 86 E CB -0.002 29.331 29.700 -0.612 0.000 0.811 86 E HN 0.787 nan 8.360 nan 0.000 0.502 87 H N -1.241 117.595 119.070 -0.390 0.000 2.926 87 H HA 0.178 4.734 4.556 -0.000 0.000 0.249 87 H C 0.662 175.892 175.328 -0.164 0.000 0.963 87 H CA 0.392 56.212 56.048 -0.381 0.000 1.158 87 H CB 0.800 30.086 29.762 -0.793 0.000 1.445 87 H HN -0.031 nan 8.280 nan 0.000 0.452 88 T N 1.287 115.867 114.554 0.044 0.000 2.862 88 T HA 0.085 4.435 4.350 -0.000 0.000 0.276 88 T C 0.722 175.411 174.700 -0.018 0.000 0.974 88 T CA -0.473 61.700 62.100 0.122 0.000 0.966 88 T CB 1.256 70.304 68.868 0.301 0.000 1.072 88 T HN 0.065 nan 8.240 nan 0.000 0.538 89 D N -0.543 119.767 120.400 -0.150 0.000 2.340 89 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 89 D C -0.028 175.835 176.300 -0.728 0.000 1.039 89 D CA 0.519 54.254 54.000 -0.441 0.000 0.866 89 D CB 0.046 40.519 40.800 -0.546 0.000 0.913 89 D HN 0.450 nan 8.370 nan 0.000 0.523 90 Y N 0.070 120.401 120.300 0.051 0.000 2.719 90 Y HA 0.261 4.811 4.550 -0.000 0.000 0.335 90 Y C 1.496 177.421 175.900 0.041 0.000 1.198 90 Y CA -0.837 57.297 58.100 0.056 0.000 1.274 90 Y CB 0.834 39.342 38.460 0.080 0.000 1.500 90 Y HN -0.318 nan 8.280 nan 0.000 0.616 91 D N -1.156 119.363 120.400 0.199 0.000 2.514 91 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 91 D C -0.449 175.920 176.300 0.114 0.000 1.036 91 D CA 0.812 54.876 54.000 0.107 0.000 0.911 91 D CB 0.314 41.159 40.800 0.074 0.000 1.145 91 D HN 0.599 nan 8.370 nan 0.000 0.495 92 D N -0.793 119.692 120.400 0.141 0.000 2.744 92 D HA 0.198 4.838 4.640 -0.000 0.000 0.304 92 D C 1.165 177.543 176.300 0.130 0.000 1.179 92 D CA -0.701 53.371 54.000 0.120 0.000 1.024 92 D CB 0.653 41.501 40.800 0.082 0.000 1.453 92 D HN -0.173 nan 8.370 nan 0.000 0.529 93 I N 0.127 120.758 120.570 0.101 0.000 2.286 93 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 93 I C 2.115 178.262 176.117 0.050 0.000 1.115 93 I CA 1.291 62.637 61.300 0.077 0.000 1.392 93 I CB -0.294 37.739 38.000 0.056 0.000 1.065 93 I HN 0.263 nan 8.210 nan 0.000 0.418 94 S N 0.776 116.509 115.700 0.054 0.000 2.383 94 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 94 S C 2.127 176.766 174.600 0.065 0.000 1.030 94 S CA 1.405 59.636 58.200 0.052 0.000 1.002 94 S CB -0.692 62.534 63.200 0.043 0.000 0.829 94 S HN 0.664 nan 8.310 nan 0.000 0.467 95 G N 1.347 110.195 108.800 0.080 0.000 2.408 95 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 95 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 95 G C 1.376 176.163 174.900 -0.188 0.000 1.150 95 G CA 0.713 45.876 45.100 0.106 0.000 0.776 95 G HN 0.418 nan 8.290 nan 0.000 0.542 96 L N 1.347 122.435 121.223 -0.226 0.000 2.027 96 L HA 0.248 4.588 4.340 -0.000 0.000 0.206 96 L C 3.062 179.757 176.870 -0.292 0.000 1.074 96 L CA 2.132 56.701 54.840 -0.452 0.000 0.745 96 L CB -0.802 41.194 42.059 -0.104 0.000 0.898 96 L HN 0.209 nan 8.230 nan 0.000 0.433 97 A N -0.941 121.812 122.820 -0.112 0.000 1.948 97 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 97 A C 2.276 179.827 177.584 -0.054 0.000 1.177 97 A CA 2.083 54.083 52.037 -0.061 0.000 0.636 97 A CB -1.215 17.784 19.000 -0.002 0.000 0.815 97 A HN 0.581 nan 8.150 nan 0.000 0.449 98 F N 0.697 120.563 119.950 -0.140 0.000 2.163 98 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 98 F C 2.464 178.188 175.800 -0.128 0.000 1.094 98 F CA 1.019 58.956 58.000 -0.104 0.000 1.290 98 F CB -0.430 38.529 39.000 -0.067 0.000 1.017 98 F HN 0.230 nan 8.300 nan 0.000 0.483 99 A N 0.502 123.137 122.820 -0.308 0.000 1.930 99 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 99 A C 2.271 179.677 177.584 -0.297 0.000 1.175 99 A CA 1.557 53.391 52.037 -0.339 0.000 0.627 99 A CB -1.094 17.651 19.000 -0.426 0.000 0.815 99 A HN 0.484 nan 8.150 nan 0.000 0.443 100 L N -0.863 120.201 121.223 -0.265 0.000 2.056 100 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 100 L C 2.524 179.273 176.870 -0.203 0.000 1.078 100 L CA 1.028 55.754 54.840 -0.190 0.000 0.749 100 L CB -0.458 41.513 42.059 -0.146 0.000 0.901 100 L HN 0.357 nan 8.230 nan 0.000 0.433 101 L N -0.590 120.486 121.223 -0.244 0.000 2.109 101 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 101 L C 2.509 179.202 176.870 -0.295 0.000 1.086 101 L CA 1.338 56.035 54.840 -0.237 0.000 0.760 101 L CB -0.310 41.621 42.059 -0.214 0.000 0.910 101 L HN 0.343 nan 8.230 nan 0.000 0.437 102 S N -1.543 113.891 115.700 -0.443 0.000 2.593 102 S HA 0.011 4.481 4.470 -0.000 0.000 0.217 102 S C 0.516 174.975 174.600 -0.235 0.000 0.966 102 S CA -0.214 57.745 58.200 -0.402 0.000 0.914 102 S CB -0.143 62.662 63.200 -0.659 0.000 0.776 102 S HN 0.432 nan 8.310 nan 0.000 0.523 103 E N 0.067 120.144 120.200 -0.205 0.000 2.320 103 E HA -0.224 4.126 4.350 -0.000 0.000 0.234 103 E C 0.444 176.992 176.600 -0.088 0.000 1.183 103 E CA 0.656 56.973 56.400 -0.138 0.000 0.713 103 E CB -1.313 28.313 29.700 -0.125 0.000 1.226 103 E HN 0.557 nan 8.360 nan 0.000 0.382 104 E N -0.328 119.824 120.200 -0.080 0.000 2.276 104 E HA 0.112 4.462 4.350 -0.000 0.000 0.193 104 E C 0.530 177.153 176.600 0.038 0.000 0.983 104 E CA 1.229 57.626 56.400 -0.005 0.000 0.861 104 E CB 0.782 30.500 29.700 0.030 0.000 0.817 104 E HN 0.221 nan 8.360 nan 0.000 0.485 105 T N -1.712 112.852 114.554 0.017 0.000 2.754 105 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 105 T C -1.190 173.513 174.700 0.004 0.000 1.205 105 T CA -0.212 61.920 62.100 0.053 0.000 1.009 105 T CB 1.078 70.042 68.868 0.159 0.000 1.368 105 T HN 0.107 nan 8.240 nan 0.000 0.509 106 T N 0.133 114.703 114.554 0.028 0.000 2.907 106 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 106 T C 1.369 176.086 174.700 0.029 0.000 1.066 106 T CA -0.881 61.223 62.100 0.005 0.000 1.012 106 T CB 1.026 69.901 68.868 0.011 0.000 1.184 106 T HN 0.417 nan 8.240 nan 0.000 0.522 107 L N 0.032 121.262 121.223 0.012 0.000 2.093 107 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 107 L C 3.110 180.008 176.870 0.047 0.000 1.085 107 L CA 1.227 56.081 54.840 0.023 0.000 0.755 107 L CB -0.450 41.605 42.059 -0.008 0.000 0.904 107 L HN 0.725 nan 8.230 nan 0.000 0.435 108 R N 0.355 120.879 120.500 0.041 0.000 2.075 108 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 108 R C 2.139 178.479 176.300 0.066 0.000 1.126 108 R CA 1.434 57.563 56.100 0.049 0.000 0.963 108 R CB -0.095 30.230 30.300 0.043 0.000 0.858 108 R HN 0.348 nan 8.270 nan 0.000 0.435 109 E N -0.309 119.932 120.200 0.069 0.000 2.209 109 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 109 E C 1.019 177.681 176.600 0.103 0.000 0.993 109 E CA 0.874 57.321 56.400 0.078 0.000 0.819 109 E CB 0.268 30.015 29.700 0.079 0.000 0.745 109 E HN 0.341 nan 8.360 nan 0.000 0.477 110 Q N -1.005 118.873 119.800 0.131 0.000 2.204 110 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 110 Q C 0.730 176.858 176.000 0.212 0.000 0.861 110 Q CA 0.505 56.416 55.803 0.180 0.000 0.971 110 Q CB 1.280 30.160 28.738 0.236 0.000 1.095 110 Q HN 0.349 nan 8.270 nan 0.000 0.486 111 G N 1.102 109.998 108.800 0.161 0.000 2.160 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 111 G C -0.125 174.890 174.900 0.192 0.000 1.008 111 G CA 0.200 45.405 45.100 0.176 0.000 0.724 111 G HN 0.300 nan 8.290 nan 0.000 0.514 112 L N 0.236 121.526 121.223 0.112 0.000 2.330 112 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 112 L C 1.056 177.913 176.870 -0.022 0.000 1.013 112 L CA -0.799 54.038 54.840 -0.004 0.000 0.816 112 L CB 1.943 43.985 42.059 -0.028 0.000 1.287 112 L HN 0.174 nan 8.230 nan 0.000 0.435 113 S N 1.530 117.189 115.700 -0.068 0.000 2.549 113 S HA 0.159 4.629 4.470 -0.000 0.000 0.283 113 S C -1.703 172.869 174.600 -0.046 0.000 1.320 113 S CA -0.931 57.236 58.200 -0.056 0.000 1.058 113 S CB 0.764 63.912 63.200 -0.086 0.000 0.882 113 S HN 0.383 nan 8.310 nan 0.000 0.498 114 P HA 0.067 nan 4.420 nan 0.000 0.230 114 P C -0.218 177.068 177.300 -0.023 0.000 1.158 114 P CA 0.728 63.823 63.100 -0.009 0.000 0.769 114 P CB 0.048 31.761 31.700 0.021 0.000 0.807 115 T N 0.592 115.116 114.554 -0.049 0.000 2.824 115 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 115 T C -0.179 174.433 174.700 -0.146 0.000 0.995 115 T CA -0.481 61.566 62.100 -0.087 0.000 1.009 115 T CB 1.014 69.821 68.868 -0.102 0.000 0.955 115 T HN -0.174 nan 8.240 nan 0.000 0.452 116 L N 3.774 124.911 121.223 -0.143 0.000 2.301 116 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 116 L C 0.554 177.305 176.870 -0.197 0.000 1.022 116 L CA -0.738 54.018 54.840 -0.141 0.000 0.854 116 L CB 0.633 42.644 42.059 -0.081 0.000 1.226 116 L HN 0.422 nan 8.230 nan 0.000 0.429 117 R N 4.540 124.872 120.500 -0.281 0.000 2.609 117 R HA 0.327 4.667 4.340 -0.000 0.000 0.271 117 R C -0.427 175.832 176.300 -0.067 0.000 1.403 117 R CA -0.260 55.643 56.100 -0.329 0.000 1.138 117 R CB -0.148 29.944 30.300 -0.346 0.000 1.142 117 R HN 0.534 nan 8.270 nan 0.000 0.559 118 L N 1.169 122.397 121.223 0.008 0.000 2.466 118 L HA 0.224 4.564 4.340 -0.000 0.000 0.257 118 L C 0.759 177.699 176.870 0.116 0.000 1.189 118 L CA -0.621 54.258 54.840 0.065 0.000 0.813 118 L CB 0.096 42.193 42.059 0.063 0.000 1.118 118 L HN 0.471 nan 8.230 nan 0.000 0.471 119 H N 0.629 119.712 119.070 0.022 0.000 2.482 119 H HA 0.313 4.869 4.556 -0.000 0.000 0.344 119 H C -2.406 172.932 175.328 0.017 0.000 1.151 119 H CA -1.570 54.490 56.048 0.020 0.000 1.300 119 H CB 1.466 31.231 29.762 0.005 0.000 1.494 119 H HN 0.261 nan 8.280 nan 0.000 0.542 120 P HA 0.023 nan 4.420 nan 0.000 0.266 120 P C -2.549 174.725 177.300 -0.043 0.000 1.195 120 P CA -0.840 62.138 63.100 -0.203 0.000 0.768 120 P CB 0.163 31.679 31.700 -0.306 0.000 0.838 121 P HA -0.019 nan 4.420 nan 0.000 0.260 121 P C -0.463 176.845 177.300 0.013 0.000 1.185 121 P CA 0.521 63.624 63.100 0.005 0.000 0.763 121 P CB 0.440 32.123 31.700 -0.028 0.000 0.776 122 R N 2.815 123.354 120.500 0.064 0.000 2.351 122 R HA 0.334 4.674 4.340 -0.000 0.000 0.318 122 R C 1.521 177.837 176.300 0.026 0.000 1.055 122 R CA 0.743 56.877 56.100 0.056 0.000 0.968 122 R CB -0.385 29.947 30.300 0.054 0.000 0.974 122 R HN 0.830 nan 8.270 nan 0.000 0.439 123 G N 1.741 110.550 108.800 0.015 0.000 2.176 123 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 123 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 123 G C 0.524 175.425 174.900 0.003 0.000 0.979 123 G CA -0.172 44.935 45.100 0.011 0.000 0.641 123 G HN 1.195 nan 8.290 nan 0.000 0.530 124 G N -0.582 108.203 108.800 -0.025 0.000 2.846 124 G HA2 0.207 4.167 3.960 -0.000 0.000 0.660 124 G HA3 0.207 4.167 3.960 -0.000 0.000 0.660 124 G C -0.030 174.874 174.900 0.007 0.000 1.464 124 G CA 0.475 45.532 45.100 -0.073 0.000 0.891 124 G HN 2.103 nan 8.290 nan 0.000 0.552 125 H N -1.036 118.053 119.070 0.031 0.000 2.530 125 H HA 0.604 5.160 4.556 -0.000 0.000 0.342 125 H C 0.130 175.481 175.328 0.038 0.000 1.312 125 H CA -0.259 55.812 56.048 0.039 0.000 1.376 125 H CB 1.297 31.087 29.762 0.046 0.000 1.692 125 H HN 0.334 nan 8.280 nan 0.000 0.622 126 D N -0.259 120.257 120.400 0.194 0.000 2.363 126 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 126 D C 0.775 177.102 176.300 0.045 0.000 1.020 126 D CA 1.177 55.230 54.000 0.089 0.000 0.892 126 D CB 0.026 40.852 40.800 0.043 0.000 0.900 126 D HN 0.821 nan 8.370 nan 0.000 0.531 127 G N 0.027 108.821 108.800 -0.011 0.000 2.674 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 127 G C 0.334 175.099 174.900 -0.225 0.000 1.195 127 G CA -0.374 44.690 45.100 -0.060 0.000 0.776 127 G HN 0.213 nan 8.290 nan 0.000 0.654 128 V N -1.928 117.877 119.914 -0.181 0.000 3.444 128 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 128 V C 1.497 177.501 176.094 -0.150 0.000 1.371 128 V CA 1.223 63.421 62.300 -0.171 0.000 1.141 128 V CB 0.047 31.812 31.823 -0.096 0.000 1.037 128 V HN 0.652 nan 8.190 nan 0.000 0.433 129 K N -0.558 119.736 120.400 -0.176 0.000 2.360 129 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 129 K C -0.049 176.212 176.600 -0.565 0.000 1.049 129 K CA 0.046 56.131 56.287 -0.336 0.000 1.049 129 K CB 0.367 32.654 32.500 -0.354 0.000 0.881 129 K HN 0.549 nan 8.250 nan 0.000 0.542 130 H N 0.096 119.110 119.070 -0.094 0.000 2.821 130 H HA 0.293 4.849 4.556 -0.000 0.000 0.373 130 H C -2.529 172.730 175.328 -0.116 0.000 1.165 130 H CA -2.081 53.910 56.048 -0.095 0.000 1.154 130 H CB 2.082 31.798 29.762 -0.077 0.000 1.765 130 H HN -0.122 nan 8.280 nan 0.000 0.549 131 P HA 0.054 nan 4.420 nan 0.000 0.289 131 P C 0.918 178.147 177.300 -0.117 0.000 1.299 131 P CA -0.396 62.656 63.100 -0.080 0.000 0.766 131 P CB 1.453 33.104 31.700 -0.082 0.000 1.226 132 V N 0.273 120.056 119.914 -0.219 0.000 2.358 132 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 132 V C 2.484 178.476 176.094 -0.171 0.000 1.047 132 V CA 1.982 64.121 62.300 -0.268 0.000 1.035 132 V CB -1.313 30.230 31.823 -0.468 0.000 0.658 132 V HN 0.547 nan 8.190 nan 0.000 0.452 133 K N -0.084 120.230 120.400 -0.143 0.000 2.280 133 K HA -0.151 4.168 4.320 -0.000 0.000 0.202 133 K C 1.704 178.250 176.600 -0.090 0.000 1.047 133 K CA 1.230 57.454 56.287 -0.105 0.000 0.942 133 K CB -0.093 32.354 32.500 -0.087 0.000 0.739 133 K HN 0.553 nan 8.250 nan 0.000 0.457 134 E N -0.685 119.462 120.200 -0.088 0.000 2.463 134 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 134 E C 0.510 177.029 176.600 -0.134 0.000 1.041 134 E CA 0.136 56.471 56.400 -0.108 0.000 0.879 134 E CB 0.788 30.434 29.700 -0.090 0.000 0.997 134 E HN 0.462 nan 8.360 nan 0.000 0.478 135 G N 0.900 109.641 108.800 -0.098 0.000 2.159 135 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 135 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 135 G C 0.473 175.346 174.900 -0.046 0.000 0.986 135 G CA -0.194 44.858 45.100 -0.080 0.000 0.651 135 G HN 0.469 nan 8.290 nan 0.000 0.523 136 G N -1.217 107.565 108.800 -0.029 0.000 2.583 136 G HA2 0.542 4.502 3.960 -0.000 0.000 0.280 136 G HA3 0.542 4.502 3.960 -0.000 0.000 0.280 136 G C 0.342 175.202 174.900 -0.066 0.000 1.376 136 G CA 0.487 45.582 45.100 -0.009 0.000 1.043 136 G HN 0.418 nan 8.290 nan 0.000 0.538 137 Q N -1.310 118.441 119.800 -0.081 0.000 2.155 137 Q HA 0.376 4.716 4.340 -0.000 0.000 0.220 137 Q C -0.023 175.994 176.000 0.029 0.000 0.819 137 Q CA -0.088 55.702 55.803 -0.022 0.000 1.032 137 Q CB 0.004 28.709 28.738 -0.056 0.000 1.151 137 Q HN 0.384 nan 8.270 nan 0.000 0.487 138 L N -0.549 120.636 121.223 -0.063 0.000 2.360 138 L HA 0.795 5.134 4.340 -0.000 0.000 0.271 138 L C 0.900 177.726 176.870 -0.074 0.000 1.057 138 L CA -0.193 54.630 54.840 -0.029 0.000 0.803 138 L CB 1.240 43.247 42.059 -0.086 0.000 1.207 138 L HN 0.306 nan 8.230 nan 0.000 0.445 139 G N 1.467 110.275 108.800 0.014 0.000 2.568 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.222 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.222 139 G C -0.576 174.011 174.900 -0.521 0.000 1.321 139 G CA -0.409 44.644 45.100 -0.079 0.000 0.893 139 G HN 0.703 nan 8.290 nan 0.000 0.569 140 K N 0.667 120.542 120.400 -0.876 0.000 2.350 140 K HA 0.450 4.770 4.320 -0.000 0.000 0.279 140 K C 0.215 176.493 176.600 -0.536 0.000 1.027 140 K CA -0.201 55.406 56.287 -1.134 0.000 0.969 140 K CB 0.091 32.125 32.500 -0.777 0.000 0.954 140 K HN 0.603 nan 8.250 nan 0.000 0.474 141 H N 1.251 120.018 119.070 -0.505 0.000 2.797 141 H HA 0.157 4.713 4.556 -0.000 0.000 0.362 141 H C -0.696 174.518 175.328 -0.190 0.000 1.183 141 H CA -1.033 54.855 56.048 -0.267 0.000 1.197 141 H CB 1.641 31.284 29.762 -0.197 0.000 1.835 141 H HN 0.639 nan 8.280 nan 0.000 0.567 142 D N -0.081 120.330 120.400 0.019 0.000 2.358 142 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 142 D C 0.842 177.154 176.300 0.020 0.000 1.163 142 D CA 0.068 54.069 54.000 0.002 0.000 0.945 142 D CB 1.271 42.071 40.800 -0.000 0.000 1.152 142 D HN 0.454 nan 8.370 nan 0.000 0.451 143 T N 0.269 114.834 114.554 0.018 0.000 2.962 143 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 143 T C 1.510 176.220 174.700 0.017 0.000 1.088 143 T CA 0.808 62.922 62.100 0.022 0.000 1.127 143 T CB 0.143 69.028 68.868 0.028 0.000 0.883 143 T HN 0.422 nan 8.240 nan 0.000 0.493 144 E N 0.441 120.652 120.200 0.018 0.000 2.140 144 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 144 E C 2.448 179.062 176.600 0.024 0.000 0.973 144 E CA 0.559 56.969 56.400 0.017 0.000 0.829 144 E CB -0.173 29.535 29.700 0.013 0.000 0.781 144 E HN 0.502 nan 8.360 nan 0.000 0.466 145 G N 1.570 110.394 108.800 0.040 0.000 2.421 145 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 145 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 145 G C 1.539 176.485 174.900 0.077 0.000 1.143 145 G CA 0.061 45.212 45.100 0.086 0.000 0.784 145 G HN 0.211 nan 8.290 nan 0.000 0.541 146 I N 1.133 121.703 120.570 -0.001 0.000 2.500 146 I HA -0.015 4.155 4.170 -0.000 0.000 0.252 146 I C 1.739 177.815 176.117 -0.069 0.000 1.142 146 I CA 0.963 62.184 61.300 -0.131 0.000 1.451 146 I CB -0.286 37.637 38.000 -0.127 0.000 1.093 146 I HN 0.050 nan 8.210 nan 0.000 0.430 147 D N 0.893 121.280 120.400 -0.022 0.000 2.144 147 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 147 D C 1.706 178.004 176.300 -0.003 0.000 0.978 147 D CA 1.051 55.045 54.000 -0.009 0.000 0.833 147 D CB -0.132 40.670 40.800 0.003 0.000 0.961 147 D HN 0.321 nan 8.370 nan 0.000 0.470 148 D N 0.130 120.534 120.400 0.006 0.000 2.144 148 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 148 D C 2.161 178.472 176.300 0.017 0.000 0.984 148 D CA 0.354 54.365 54.000 0.017 0.000 0.834 148 D CB -0.142 40.677 40.800 0.032 0.000 0.955 148 D HN 0.163 nan 8.370 nan 0.000 0.465 149 L N 0.649 121.873 121.223 0.001 0.000 2.023 149 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 149 L C 2.289 179.160 176.870 0.002 0.000 1.073 149 L CA 1.264 56.104 54.840 -0.000 0.000 0.745 149 L CB -0.570 41.451 42.059 -0.064 0.000 0.900 149 L HN -0.047 nan 8.230 nan 0.000 0.435 150 L N -0.805 120.408 121.223 -0.017 0.000 2.131 150 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 150 L C 2.405 179.278 176.870 0.005 0.000 1.092 150 L CA 1.263 56.099 54.840 -0.006 0.000 0.759 150 L CB -0.463 41.587 42.059 -0.016 0.000 0.903 150 L HN 0.365 nan 8.230 nan 0.000 0.435 151 E N -0.158 120.044 120.200 0.005 0.000 2.158 151 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 151 E C 2.231 178.839 176.600 0.013 0.000 0.982 151 E CA 0.846 57.250 56.400 0.006 0.000 0.823 151 E CB -0.016 29.687 29.700 0.005 0.000 0.766 151 E HN 0.451 nan 8.360 nan 0.000 0.468 152 A N 0.294 123.128 122.820 0.023 0.000 2.119 152 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 152 A C 1.638 179.258 177.584 0.059 0.000 1.153 152 A CA 0.731 52.789 52.037 0.035 0.000 0.692 152 A CB -0.040 18.983 19.000 0.040 0.000 0.799 152 A HN 0.148 nan 8.150 nan 0.000 0.458 153 M N -0.035 119.599 119.600 0.057 0.000 2.756 153 M HA 0.197 4.677 4.480 -0.000 0.000 0.320 153 M C 0.407 176.750 176.300 0.072 0.000 1.245 153 M CA -0.222 55.131 55.300 0.089 0.000 0.972 153 M CB 0.083 32.725 32.600 0.071 0.000 1.327 153 M HN 0.258 nan 8.290 nan 0.000 0.505 154 R N 0.000 120.518 120.500 0.030 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.277 30.300 -0.039 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535