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 1k9m_1_X 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 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.258 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 2 H N 1.877 120.926 119.070 -0.035 0.000 2.499 2 H HA 0.812 5.368 4.556 -0.000 0.000 0.340 2 H C 0.008 175.340 175.328 0.007 0.000 1.148 2 H CA -0.606 55.458 56.048 0.028 0.000 1.215 2 H CB 1.933 31.762 29.762 0.111 0.000 1.529 2 H HN 0.745 nan 8.280 nan 0.000 0.510 3 A N 3.851 126.777 122.820 0.177 0.000 2.252 3 A HA 0.330 4.650 4.320 -0.000 0.000 0.309 3 A C -0.595 177.044 177.584 0.091 0.000 1.285 3 A CA -0.509 51.577 52.037 0.083 0.000 0.900 3 A CB 0.049 19.076 19.000 0.045 0.000 1.157 3 A HN 0.586 nan 8.150 nan 0.000 0.536 4 L N 3.837 125.101 121.223 0.068 0.000 2.282 4 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 4 L C -1.042 175.865 176.870 0.061 0.000 1.033 4 L CA -0.583 54.302 54.840 0.076 0.000 0.807 4 L CB 1.699 43.788 42.059 0.050 0.000 1.209 4 L HN 0.452 nan 8.230 nan 0.000 0.423 5 V N 4.130 124.081 119.914 0.062 0.000 2.483 5 V HA 0.223 4.343 4.120 -0.000 0.000 0.297 5 V C -0.119 176.022 176.094 0.079 0.000 1.027 5 V CA -0.674 61.665 62.300 0.064 0.000 0.855 5 V CB 1.750 33.594 31.823 0.036 0.000 0.995 5 V HN 0.746 nan 8.190 nan 0.000 0.424 6 Q N 3.847 123.703 119.800 0.094 0.000 2.293 6 Q HA 0.387 4.727 4.340 -0.000 0.000 0.263 6 Q C -0.120 175.939 176.000 0.097 0.000 1.002 6 Q CA 0.010 55.869 55.803 0.094 0.000 0.910 6 Q CB 0.879 29.660 28.738 0.072 0.000 1.185 6 Q HN 0.812 nan 8.270 nan 0.000 0.401 7 L N 3.217 124.499 121.223 0.098 0.000 2.731 7 L HA 0.349 4.689 4.340 -0.000 0.000 0.240 7 L C 0.293 177.221 176.870 0.097 0.000 1.120 7 L CA 0.011 54.904 54.840 0.087 0.000 0.913 7 L CB 0.415 42.483 42.059 0.014 0.000 1.213 7 L HN 0.537 nan 8.230 nan 0.000 0.515 8 R N -0.128 120.452 120.500 0.133 0.000 2.621 8 R HA 0.505 4.845 4.340 -0.000 0.000 0.292 8 R C 0.079 176.462 176.300 0.138 0.000 0.969 8 R CA -0.574 55.622 56.100 0.159 0.000 0.887 8 R CB 1.895 32.344 30.300 0.249 0.000 1.180 8 R HN -0.027 nan 8.270 nan 0.000 0.450 9 G N 0.560 109.416 108.800 0.093 0.000 2.716 9 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.251 9 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.251 9 G C 0.647 175.546 174.900 -0.002 0.000 1.224 9 G CA -0.304 44.818 45.100 0.037 0.000 0.891 9 G HN 0.837 nan 8.290 nan 0.000 0.561 10 E N -1.322 118.849 120.200 -0.048 0.000 2.216 10 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 10 E C 0.674 177.228 176.600 -0.077 0.000 0.988 10 E CA -0.084 56.259 56.400 -0.095 0.000 0.834 10 E CB -0.107 29.536 29.700 -0.095 0.000 0.772 10 E HN 0.129 nan 8.360 nan 0.000 0.479 11 V N 3.348 123.239 119.914 -0.039 0.000 2.540 11 V HA -0.099 4.021 4.120 -0.000 0.000 0.297 11 V C 0.283 176.358 176.094 -0.031 0.000 1.024 11 V CA 0.505 62.786 62.300 -0.031 0.000 1.105 11 V CB -0.183 31.632 31.823 -0.014 0.000 0.938 11 V HN 0.478 nan 8.190 nan 0.000 0.482 12 N N 0.904 119.574 118.700 -0.050 0.000 2.936 12 N HA -0.195 4.545 4.740 -0.000 0.000 0.236 12 N C 0.021 175.463 175.510 -0.114 0.000 0.930 12 N CA 1.619 54.630 53.050 -0.064 0.000 0.966 12 N CB -0.894 37.573 38.487 -0.033 0.000 1.090 12 N HN 0.919 nan 8.380 nan 0.000 0.592 13 M N 0.152 119.664 119.600 -0.147 0.000 2.188 13 M HA 0.347 4.827 4.480 -0.000 0.000 0.357 13 M C 0.288 176.440 176.300 -0.248 0.000 1.204 13 M CA -0.428 54.707 55.300 -0.276 0.000 1.095 13 M CB 0.878 33.144 32.600 -0.557 0.000 1.604 13 M HN -0.043 nan 8.290 nan 0.000 0.464 14 H N 2.996 121.989 119.070 -0.127 0.000 3.163 14 H HA -0.068 4.488 4.556 -0.000 0.000 0.321 14 H C 0.814 176.065 175.328 -0.127 0.000 1.006 14 H CA 1.094 57.087 56.048 -0.092 0.000 1.344 14 H CB 0.391 30.119 29.762 -0.057 0.000 1.272 14 H HN 0.863 nan 8.280 nan 0.000 0.594 15 T N 1.810 116.400 114.554 0.060 0.000 2.737 15 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 15 T C 1.535 176.218 174.700 -0.028 0.000 1.038 15 T CA 1.445 63.539 62.100 -0.010 0.000 1.144 15 T CB -0.139 68.727 68.868 -0.003 0.000 0.866 15 T HN 0.723 nan 8.240 nan 0.000 0.434 16 D N 1.251 121.642 120.400 -0.015 0.000 2.311 16 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 16 D C 1.816 178.084 176.300 -0.053 0.000 0.972 16 D CA 0.736 54.712 54.000 -0.040 0.000 0.887 16 D CB -0.558 40.211 40.800 -0.052 0.000 0.915 16 D HN 0.419 nan 8.370 nan 0.000 0.497 17 I N -0.330 120.208 120.570 -0.053 0.000 2.585 17 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 17 I C 2.721 178.740 176.117 -0.163 0.000 1.129 17 I CA 0.383 61.621 61.300 -0.104 0.000 1.455 17 I CB -0.259 37.646 38.000 -0.158 0.000 1.111 17 I HN 0.006 nan 8.210 nan 0.000 0.433 18 Q N 0.946 120.645 119.800 -0.169 0.000 2.079 18 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 18 Q C 1.637 177.552 176.000 -0.141 0.000 0.974 18 Q CA 1.610 57.307 55.803 -0.177 0.000 0.840 18 Q CB 0.165 28.811 28.738 -0.154 0.000 0.898 18 Q HN 0.412 nan 8.270 nan 0.000 0.430 19 D N -0.526 119.812 120.400 -0.104 0.000 2.144 19 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 19 D C 1.785 178.028 176.300 -0.096 0.000 0.984 19 D CA 1.516 55.463 54.000 -0.088 0.000 0.834 19 D CB -0.287 40.477 40.800 -0.061 0.000 0.955 19 D HN 0.246 nan 8.370 nan 0.000 0.465 20 T N 1.380 115.879 114.554 -0.091 0.000 2.684 20 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 20 T C 2.221 176.867 174.700 -0.091 0.000 1.036 20 T CA 0.568 62.621 62.100 -0.080 0.000 1.148 20 T CB -0.305 68.522 68.868 -0.068 0.000 0.863 20 T HN 0.140 nan 8.240 nan 0.000 0.436 21 L N 0.610 121.762 121.223 -0.117 0.000 2.079 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 21 L C 2.735 179.480 176.870 -0.208 0.000 1.081 21 L CA 1.493 56.254 54.840 -0.132 0.000 0.752 21 L CB -0.563 41.407 42.059 -0.148 0.000 0.896 21 L HN 0.370 nan 8.230 nan 0.000 0.433 22 E N -0.314 119.728 120.200 -0.263 0.000 2.150 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 22 E C 2.274 178.745 176.600 -0.214 0.000 0.985 22 E CA 1.107 57.259 56.400 -0.414 0.000 0.814 22 E CB -0.050 29.489 29.700 -0.268 0.000 0.752 22 E HN 0.502 nan 8.360 nan 0.000 0.466 23 M N 0.151 119.687 119.600 -0.107 0.000 2.319 23 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 23 M C 1.399 177.698 176.300 -0.003 0.000 1.068 23 M CA 0.939 56.215 55.300 -0.040 0.000 1.118 23 M CB 0.158 32.731 32.600 -0.046 0.000 1.395 23 M HN 0.067 nan 8.290 nan 0.000 0.435 24 L N 0.785 121.998 121.223 -0.017 0.000 2.737 24 L HA 0.106 4.446 4.340 -0.000 0.000 0.236 24 L C 0.075 176.957 176.870 0.020 0.000 1.219 24 L CA -0.252 54.612 54.840 0.040 0.000 1.021 24 L CB -0.720 41.363 42.059 0.040 0.000 1.291 24 L HN 0.418 nan 8.230 nan 0.000 0.470 25 N N 1.315 120.018 118.700 0.006 0.000 2.714 25 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 25 N C -0.023 175.536 175.510 0.082 0.000 1.117 25 N CA 1.171 54.272 53.050 0.085 0.000 0.719 25 N CB -1.275 37.285 38.487 0.121 0.000 1.081 25 N HN 0.587 nan 8.380 nan 0.000 0.557 26 I N -2.355 118.155 120.570 -0.100 0.000 2.389 26 I HA 0.394 4.564 4.170 -0.000 0.000 0.288 26 I C 0.173 176.171 176.117 -0.198 0.000 0.999 26 I CA -0.654 60.661 61.300 0.024 0.000 1.129 26 I CB 1.234 39.261 38.000 0.045 0.000 1.288 26 I HN -0.103 nan 8.210 nan 0.000 0.444 27 H N 4.719 123.797 119.070 0.014 0.000 2.923 27 H HA 0.460 5.016 4.556 -0.000 0.000 0.268 27 H C -0.682 174.266 175.328 -0.635 0.000 1.148 27 H CA -0.188 55.711 56.048 -0.249 0.000 1.146 27 H CB 0.251 29.860 29.762 -0.254 0.000 1.607 27 H HN 0.580 nan 8.280 nan 0.000 0.566 28 H N -1.037 117.917 119.070 -0.193 0.000 3.008 28 H HA 0.234 4.790 4.556 -0.000 0.000 0.354 28 H C -0.445 174.721 175.328 -0.270 0.000 1.252 28 H CA -0.926 54.903 56.048 -0.366 0.000 1.117 28 H CB 1.654 30.947 29.762 -0.783 0.000 1.857 28 H HN -0.133 nan 8.280 nan 0.000 0.547 29 V N 2.074 121.974 119.914 -0.023 0.000 2.963 29 V HA -0.113 4.007 4.120 -0.000 0.000 0.306 29 V C 0.845 176.975 176.094 0.060 0.000 1.077 29 V CA 0.285 62.600 62.300 0.026 0.000 1.124 29 V CB 0.207 32.053 31.823 0.039 0.000 0.987 29 V HN 0.904 nan 8.190 nan 0.000 0.487 30 N N 0.137 118.905 118.700 0.113 0.000 2.900 30 N HA -0.200 4.540 4.740 -0.000 0.000 0.240 30 N C 0.191 175.850 175.510 0.249 0.000 0.953 30 N CA 1.270 54.413 53.050 0.154 0.000 0.950 30 N CB -1.451 37.110 38.487 0.124 0.000 1.102 30 N HN 0.908 nan 8.380 nan 0.000 0.593 31 H N -0.434 118.684 119.070 0.080 0.000 2.610 31 H HA 0.408 4.964 4.556 -0.000 0.000 0.336 31 H C 0.178 175.541 175.328 0.058 0.000 1.087 31 H CA -0.098 55.997 56.048 0.078 0.000 1.405 31 H CB 1.374 31.211 29.762 0.125 0.000 1.460 31 H HN 0.293 nan 8.280 nan 0.000 0.538 32 C N 3.597 122.961 119.300 0.106 0.000 2.561 32 C HA 0.589 5.049 4.460 -0.000 0.000 0.319 32 C C 0.093 175.101 174.990 0.030 0.000 1.198 32 C CA -0.137 58.917 59.018 0.060 0.000 1.665 32 C CB 1.419 29.180 27.740 0.034 0.000 2.258 32 C HN 0.857 nan 8.230 nan 0.000 0.493 33 T N 4.112 118.683 114.554 0.029 0.000 2.883 33 T HA 0.644 4.994 4.350 -0.000 0.000 0.296 33 T C -1.497 173.199 174.700 -0.007 0.000 1.117 33 T CA -0.486 61.620 62.100 0.009 0.000 1.006 33 T CB 1.085 69.966 68.868 0.022 0.000 1.191 33 T HN 0.713 nan 8.240 nan 0.000 0.508 34 L N 3.096 124.299 121.223 -0.035 0.000 2.287 34 L HA 0.783 5.123 4.340 -0.000 0.000 0.287 34 L C -0.397 176.395 176.870 -0.130 0.000 1.022 34 L CA -1.130 53.674 54.840 -0.060 0.000 0.814 34 L CB 1.613 43.632 42.059 -0.067 0.000 1.217 34 L HN 0.378 nan 8.230 nan 0.000 0.420 35 V N 5.372 125.190 119.914 -0.160 0.000 2.487 35 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 35 V C -2.387 173.471 176.094 -0.393 0.000 1.028 35 V CA -2.143 59.934 62.300 -0.371 0.000 0.860 35 V CB 2.508 34.126 31.823 -0.340 0.000 0.991 35 V HN 0.482 nan 8.190 nan 0.000 0.427 36 P HA 0.153 nan 4.420 nan 0.000 0.269 36 P C -0.865 176.291 177.300 -0.240 0.000 1.217 36 P CA 0.159 63.053 63.100 -0.345 0.000 0.783 36 P CB 0.345 31.868 31.700 -0.294 0.000 0.898 37 E N 1.114 121.224 120.200 -0.150 0.000 1.986 37 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 37 E C -0.447 176.158 176.600 0.009 0.000 1.023 37 E CA -0.115 56.239 56.400 -0.077 0.000 0.834 37 E CB 0.267 29.873 29.700 -0.156 0.000 1.111 37 E HN 0.398 nan 8.360 nan 0.000 0.417 38 T N 0.769 115.382 114.554 0.098 0.000 2.864 38 T HA 0.125 4.475 4.350 -0.000 0.000 0.289 38 T C 0.577 175.335 174.700 0.096 0.000 1.082 38 T CA -0.826 61.340 62.100 0.110 0.000 1.009 38 T CB 1.556 70.530 68.868 0.177 0.000 1.234 38 T HN 0.198 nan 8.240 nan 0.000 0.526 39 D N 0.936 121.369 120.400 0.056 0.000 2.097 39 D HA -0.080 4.560 4.640 -0.000 0.000 0.195 39 D C 2.222 178.532 176.300 0.017 0.000 0.989 39 D CA 1.414 55.434 54.000 0.032 0.000 0.827 39 D CB -0.356 40.452 40.800 0.014 0.000 0.966 39 D HN 0.573 nan 8.370 nan 0.000 0.456 40 A N 0.130 122.944 122.820 -0.010 0.000 1.902 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 40 A C 2.109 179.626 177.584 -0.111 0.000 1.181 40 A CA 1.193 53.176 52.037 -0.091 0.000 0.623 40 A CB -1.079 17.820 19.000 -0.169 0.000 0.818 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 Y N -1.045 119.239 120.300 -0.026 0.000 2.314 41 Y HA -0.074 4.476 4.550 -0.000 0.000 0.293 41 Y C 2.642 178.512 175.900 -0.049 0.000 1.129 41 Y CA 1.410 59.489 58.100 -0.035 0.000 1.201 41 Y CB -0.071 38.373 38.460 -0.027 0.000 0.999 41 Y HN 0.266 nan 8.280 nan 0.000 0.541 42 R N 0.098 120.670 120.500 0.120 0.000 2.073 42 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 42 R C 2.501 178.799 176.300 -0.002 0.000 1.134 42 R CA 1.499 57.627 56.100 0.048 0.000 0.952 42 R CB -0.777 29.556 30.300 0.055 0.000 0.850 42 R HN 0.410 nan 8.270 nan 0.000 0.433 43 G N 0.548 109.345 108.800 -0.004 0.000 2.440 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 43 G C 1.434 176.313 174.900 -0.034 0.000 1.154 43 G CA 0.980 46.068 45.100 -0.021 0.000 0.767 43 G HN 0.242 nan 8.290 nan 0.000 0.552 44 M N 0.587 120.166 119.600 -0.035 0.000 2.086 44 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 44 M C 2.873 179.142 176.300 -0.053 0.000 1.067 44 M CA 1.732 57.009 55.300 -0.039 0.000 1.116 44 M CB -0.606 31.978 32.600 -0.028 0.000 1.348 44 M HN 0.245 nan 8.290 nan 0.000 0.407 45 V N -1.326 118.533 119.914 -0.091 0.000 2.515 45 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 45 V C 2.296 178.257 176.094 -0.221 0.000 1.058 45 V CA 1.742 63.905 62.300 -0.228 0.000 1.064 45 V CB -1.448 30.096 31.823 -0.467 0.000 0.675 45 V HN 0.364 nan 8.190 nan 0.000 0.461 46 A N 0.350 123.090 122.820 -0.133 0.000 1.969 46 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 46 A C 2.389 179.976 177.584 0.005 0.000 1.169 46 A CA 1.877 53.884 52.037 -0.051 0.000 0.635 46 A CB -0.571 18.419 19.000 -0.017 0.000 0.810 46 A HN 0.637 nan 8.150 nan 0.000 0.445 47 K N -0.455 119.945 120.400 -0.000 0.000 2.148 47 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 47 K C 1.277 177.929 176.600 0.086 0.000 1.050 47 K CA 1.365 57.671 56.287 0.031 0.000 0.942 47 K CB -0.076 32.425 32.500 0.001 0.000 0.724 47 K HN 0.224 nan 8.250 nan 0.000 0.446 48 V N 2.101 122.053 119.914 0.063 0.000 3.541 48 V HA -0.112 4.008 4.120 -0.000 0.000 0.267 48 V C 1.818 178.036 176.094 0.207 0.000 1.213 48 V CA 0.585 62.964 62.300 0.132 0.000 1.149 48 V CB -0.376 31.472 31.823 0.043 0.000 0.822 48 V HN 0.477 nan 8.190 nan 0.000 0.462 49 N N 1.552 120.331 118.700 0.132 0.000 2.242 49 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 49 N C 1.075 176.675 175.510 0.149 0.000 1.000 49 N CA 1.969 55.122 53.050 0.172 0.000 0.885 49 N CB -0.003 38.574 38.487 0.150 0.000 0.988 49 N HN 0.525 nan 8.380 nan 0.000 0.444 50 D N -1.352 119.096 120.400 0.081 0.000 2.349 50 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 50 D C -0.067 175.912 176.300 -0.535 0.000 1.063 50 D CA 0.192 54.044 54.000 -0.247 0.000 0.847 50 D CB 0.022 40.547 40.800 -0.459 0.000 0.933 50 D HN 0.334 nan 8.370 nan 0.000 0.513 51 F N 0.134 120.103 119.950 0.030 0.000 2.815 51 F HA 0.256 4.783 4.527 -0.000 0.000 0.323 51 F C 0.146 175.960 175.800 0.024 0.000 1.151 51 F CA -0.431 57.576 58.000 0.012 0.000 1.191 51 F CB 0.857 39.858 39.000 0.002 0.000 1.069 51 F HN -0.304 nan 8.300 nan 0.000 0.514 52 V N -0.112 119.915 119.914 0.188 0.000 3.112 52 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 52 V C -1.434 174.741 176.094 0.134 0.000 1.364 52 V CA -0.980 61.415 62.300 0.159 0.000 1.058 52 V CB 2.319 34.247 31.823 0.174 0.000 1.079 52 V HN 0.004 nan 8.190 nan 0.000 0.463 53 A N 1.932 124.805 122.820 0.087 0.000 2.381 53 A HA 0.943 5.263 4.320 -0.000 0.000 0.299 53 A C -1.293 176.258 177.584 -0.055 0.000 1.049 53 A CA -0.333 51.642 52.037 -0.102 0.000 0.715 53 A CB 1.223 20.050 19.000 -0.287 0.000 1.222 53 A HN 1.594 nan 8.150 nan 0.000 0.428 54 F N 0.296 120.096 119.950 -0.249 0.000 2.645 54 F HA 0.958 5.485 4.527 -0.000 0.000 0.310 54 F C 0.027 175.697 175.800 -0.217 0.000 1.102 54 F CA -0.317 57.561 58.000 -0.203 0.000 0.952 54 F CB 1.371 40.278 39.000 -0.155 0.000 1.326 54 F HN 1.376 nan 8.300 nan 0.000 0.456 55 G N 0.652 109.412 108.800 -0.065 0.000 2.325 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.297 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.297 55 G C -2.380 172.665 174.900 0.241 0.000 1.448 55 G CA -1.003 44.048 45.100 -0.082 0.000 0.838 55 G HN 1.047 nan 8.290 nan 0.000 0.579 56 E N 1.387 121.801 120.200 0.357 0.000 2.152 56 E HA 0.467 4.817 4.350 -0.000 0.000 0.285 56 E C -2.009 174.655 176.600 0.107 0.000 1.043 56 E CA -1.773 54.775 56.400 0.247 0.000 0.839 56 E CB 1.327 31.128 29.700 0.167 0.000 1.069 56 E HN 0.257 nan 8.360 nan 0.000 0.399 57 P HA 0.045 nan 4.420 nan 0.000 0.279 57 P C -0.692 176.626 177.300 0.028 0.000 1.252 57 P CA -0.535 62.588 63.100 0.038 0.000 0.811 57 P CB 1.329 33.044 31.700 0.025 0.000 1.035 58 S N 0.399 116.116 115.700 0.027 0.000 2.601 58 S HA 0.054 4.524 4.470 -0.000 0.000 0.271 58 S C 1.458 176.074 174.600 0.027 0.000 1.305 58 S CA -0.166 58.051 58.200 0.028 0.000 1.022 58 S CB 0.925 64.142 63.200 0.028 0.000 0.940 58 S HN 0.463 nan 8.310 nan 0.000 0.525 59 Q N 1.401 121.225 119.800 0.039 0.000 2.082 59 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 59 Q C 1.784 177.806 176.000 0.036 0.000 1.002 59 Q CA 2.696 58.529 55.803 0.051 0.000 0.868 59 Q CB -0.538 28.249 28.738 0.082 0.000 0.931 59 Q HN 0.908 nan 8.270 nan 0.000 0.414 60 E N -0.914 119.305 120.200 0.031 0.000 2.038 60 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 60 E C 2.120 178.730 176.600 0.016 0.000 1.000 60 E CA 1.741 58.155 56.400 0.023 0.000 0.803 60 E CB -0.386 29.326 29.700 0.020 0.000 0.750 60 E HN 0.427 nan 8.360 nan 0.000 0.448 61 T N 2.101 116.664 114.554 0.015 0.000 2.684 61 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 61 T C 1.896 176.599 174.700 0.005 0.000 1.036 61 T CA 1.144 63.251 62.100 0.011 0.000 1.148 61 T CB -0.371 68.505 68.868 0.014 0.000 0.863 61 T HN 0.015 nan 8.240 nan 0.000 0.436 62 L N 1.342 122.568 121.223 0.005 0.000 2.012 62 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 62 L C 2.339 179.205 176.870 -0.007 0.000 1.073 62 L CA 1.855 56.692 54.840 -0.005 0.000 0.748 62 L CB -0.805 41.249 42.059 -0.009 0.000 0.891 62 L HN 0.287 nan 8.230 nan 0.000 0.431 63 E N -1.336 118.865 120.200 0.003 0.000 2.085 63 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 63 E C 1.931 178.530 176.600 -0.002 0.000 0.994 63 E CA 1.945 58.347 56.400 0.004 0.000 0.801 63 E CB -0.191 29.519 29.700 0.016 0.000 0.743 63 E HN 0.579 nan 8.360 nan 0.000 0.453 64 T N 0.513 115.066 114.554 -0.001 0.000 2.652 64 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 64 T C 2.056 176.748 174.700 -0.015 0.000 1.039 64 T CA 1.301 63.398 62.100 -0.006 0.000 1.153 64 T CB -0.299 68.567 68.868 -0.004 0.000 0.863 64 T HN -0.014 nan 8.240 nan 0.000 0.428 65 V N 1.403 121.308 119.914 -0.015 0.000 2.343 65 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 65 V C 2.520 178.593 176.094 -0.035 0.000 1.051 65 V CA 1.386 63.673 62.300 -0.021 0.000 1.036 65 V CB -0.683 31.131 31.823 -0.015 0.000 0.654 65 V HN 0.422 nan 8.190 nan 0.000 0.451 66 L N -0.135 121.067 121.223 -0.034 0.000 2.012 66 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 66 L C 2.742 179.579 176.870 -0.056 0.000 1.073 66 L CA 1.761 56.572 54.840 -0.048 0.000 0.748 66 L CB -0.778 41.259 42.059 -0.037 0.000 0.891 66 L HN 0.386 nan 8.230 nan 0.000 0.431 67 A N -1.108 121.690 122.820 -0.036 0.000 1.877 67 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 67 A C 2.412 179.967 177.584 -0.049 0.000 1.186 67 A CA 2.518 54.535 52.037 -0.033 0.000 0.620 67 A CB -0.938 18.055 19.000 -0.012 0.000 0.822 67 A HN 0.386 nan 8.150 nan 0.000 0.443 68 T N -1.620 112.908 114.554 -0.044 0.000 2.812 68 T HA -0.032 4.318 4.350 -0.000 0.000 0.264 68 T C 1.382 176.046 174.700 -0.060 0.000 1.042 68 T CA 1.124 63.195 62.100 -0.047 0.000 1.140 68 T CB -0.127 68.718 68.868 -0.039 0.000 0.870 68 T HN 0.353 nan 8.240 nan 0.000 0.445 69 R N 0.573 121.034 120.500 -0.065 0.000 2.629 69 R HA 0.515 4.855 4.340 -0.000 0.000 0.386 69 R C 0.003 176.237 176.300 -0.110 0.000 1.071 69 R CA -0.183 55.870 56.100 -0.078 0.000 1.104 69 R CB 0.206 30.472 30.300 -0.058 0.000 1.370 69 R HN 0.322 nan 8.270 nan 0.000 0.574 70 A N 1.066 123.806 122.820 -0.133 0.000 2.286 70 A HA 0.578 4.898 4.320 -0.000 0.000 0.286 70 A C -0.216 177.224 177.584 -0.240 0.000 1.097 70 A CA -0.143 51.790 52.037 -0.173 0.000 0.821 70 A CB 0.996 19.888 19.000 -0.180 0.000 1.076 70 A HN 0.190 nan 8.150 nan 0.000 0.490 71 E N 0.321 120.365 120.200 -0.260 0.000 2.413 71 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 71 E C -2.864 173.541 176.600 -0.324 0.000 0.958 71 E CA -1.887 54.335 56.400 -0.296 0.000 0.779 71 E CB 2.189 31.777 29.700 -0.187 0.000 1.278 71 E HN 0.385 nan 8.360 nan 0.000 0.456 72 P HA 0.046 nan 4.420 nan 0.000 0.274 72 P C 0.527 177.787 177.300 -0.067 0.000 1.246 72 P CA -0.431 62.554 63.100 -0.190 0.000 0.795 72 P CB 0.599 32.254 31.700 -0.075 0.000 1.006 73 L N 0.203 121.432 121.223 0.010 0.000 2.263 73 L HA -0.108 4.232 4.340 -0.000 0.000 0.216 73 L C 0.531 177.404 176.870 0.004 0.000 1.111 73 L CA 2.014 56.862 54.840 0.014 0.000 0.773 73 L CB -0.823 41.260 42.059 0.041 0.000 0.906 73 L HN 0.467 nan 8.230 nan 0.000 0.439 74 E N -2.289 117.916 120.200 0.007 0.000 2.354 74 E HA 0.521 4.871 4.350 -0.000 0.000 0.283 74 E C -0.314 176.289 176.600 0.005 0.000 0.938 74 E CA -0.077 56.325 56.400 0.005 0.000 0.777 74 E CB 1.638 31.349 29.700 0.018 0.000 1.222 74 E HN 0.048 nan 8.360 nan 0.000 0.423 75 G N 2.255 111.051 108.800 -0.007 0.000 2.541 75 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 75 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 75 G C -0.171 174.710 174.900 -0.031 0.000 1.286 75 G CA -0.429 44.668 45.100 -0.004 0.000 0.894 75 G HN 0.572 nan 8.290 nan 0.000 0.575 76 D N 0.357 120.744 120.400 -0.021 0.000 2.162 76 D HA 0.252 4.892 4.640 -0.000 0.000 0.203 76 D C 2.101 178.363 176.300 -0.062 0.000 0.967 76 D CA 1.503 55.481 54.000 -0.038 0.000 0.840 76 D CB -0.383 40.408 40.800 -0.016 0.000 0.972 76 D HN 1.363 nan 8.370 nan 0.000 0.482 77 A N 1.648 124.451 122.820 -0.028 0.000 2.534 77 A HA -0.182 4.138 4.320 -0.000 0.000 0.264 77 A C -0.240 177.239 177.584 -0.176 0.000 0.960 77 A CA 0.612 52.631 52.037 -0.031 0.000 1.000 77 A CB -0.050 18.997 19.000 0.078 0.000 0.798 77 A HN 0.026 nan 8.150 nan 0.000 0.413 78 D N 1.087 121.417 120.400 -0.116 0.000 2.304 78 D HA 0.402 5.042 4.640 -0.000 0.000 0.250 78 D C -0.027 176.103 176.300 -0.283 0.000 1.107 78 D CA -0.107 53.798 54.000 -0.159 0.000 0.885 78 D CB 1.250 42.019 40.800 -0.053 0.000 1.192 78 D HN 0.227 nan 8.370 nan 0.000 0.436 79 V N 3.604 123.299 119.914 -0.365 0.000 2.267 79 V HA 0.152 4.272 4.120 -0.000 0.000 0.254 79 V C -0.026 176.029 176.094 -0.065 0.000 1.144 79 V CA -0.470 61.583 62.300 -0.412 0.000 0.992 79 V CB -0.223 31.290 31.823 -0.518 0.000 1.199 79 V HN 0.493 nan 8.190 nan 0.000 0.493 80 D N 1.395 121.857 120.400 0.103 0.000 2.569 80 D HA 0.282 4.922 4.640 -0.000 0.000 0.266 80 D C 0.797 177.209 176.300 0.186 0.000 1.164 80 D CA -0.829 53.240 54.000 0.116 0.000 1.071 80 D CB 0.731 41.590 40.800 0.098 0.000 1.183 80 D HN 0.074 nan 8.370 nan 0.000 0.613 81 D N -0.368 120.111 120.400 0.133 0.000 2.106 81 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 81 D C 1.538 177.933 176.300 0.157 0.000 0.997 81 D CA 1.536 55.616 54.000 0.133 0.000 0.834 81 D CB -0.069 40.784 40.800 0.088 0.000 0.956 81 D HN 0.731 nan 8.370 nan 0.000 0.448 82 E N -0.207 120.078 120.200 0.141 0.000 2.070 82 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 82 E C 2.150 178.844 176.600 0.157 0.000 1.004 82 E CA 1.256 57.726 56.400 0.116 0.000 0.805 82 E CB -0.300 29.458 29.700 0.097 0.000 0.744 82 E HN 0.357 nan 8.360 nan 0.000 0.451 83 W N 0.621 121.974 121.300 0.088 0.000 2.333 83 W HA -0.274 4.386 4.660 -0.000 0.000 0.316 83 W C 2.150 178.782 176.519 0.188 0.000 1.215 83 W CA 2.114 59.565 57.345 0.177 0.000 1.278 83 W CB -0.493 29.057 29.460 0.150 0.000 1.154 83 W HN -0.037 nan 8.180 nan 0.000 0.486 84 V N 1.242 121.494 119.914 0.563 0.000 2.252 84 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 84 V C 2.430 178.636 176.094 0.186 0.000 1.056 84 V CA 2.453 65.015 62.300 0.438 0.000 1.022 84 V CB -1.937 30.085 31.823 0.331 0.000 0.641 84 V HN 0.381 nan 8.190 nan 0.000 0.445 85 A N -0.342 122.547 122.820 0.116 0.000 1.877 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 85 A C 2.077 179.616 177.584 -0.075 0.000 1.186 85 A CA 1.715 53.772 52.037 0.033 0.000 0.620 85 A CB -0.467 18.550 19.000 0.028 0.000 0.822 85 A HN 0.654 nan 8.150 nan 0.000 0.443 86 E N -1.446 118.651 120.200 -0.172 0.000 2.511 86 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 86 E C 0.713 176.947 176.600 -0.610 0.000 1.066 86 E CA 0.446 56.630 56.400 -0.359 0.000 0.871 86 E CB -0.008 29.439 29.700 -0.422 0.000 0.863 86 E HN 0.717 nan 8.360 nan 0.000 0.520 87 H N -1.198 117.620 119.070 -0.420 0.000 3.583 87 H HA 0.190 4.746 4.556 -0.000 0.000 0.251 87 H C 0.496 175.666 175.328 -0.263 0.000 1.060 87 H CA 0.469 56.191 56.048 -0.544 0.000 1.159 87 H CB 1.196 30.131 29.762 -1.379 0.000 1.496 87 H HN -0.035 nan 8.280 nan 0.000 0.540 88 T N 0.423 114.981 114.554 0.006 0.000 2.905 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.283 88 T C 0.742 175.474 174.700 0.053 0.000 1.031 88 T CA -0.652 61.523 62.100 0.126 0.000 1.002 88 T CB 1.760 70.822 68.868 0.324 0.000 1.200 88 T HN -0.008 nan 8.240 nan 0.000 0.560 89 D N -0.462 119.939 120.400 0.002 0.000 2.224 89 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 89 D C 0.323 176.362 176.300 -0.437 0.000 0.965 89 D CA 1.235 55.058 54.000 -0.294 0.000 0.852 89 D CB -0.047 40.446 40.800 -0.512 0.000 0.947 89 D HN 0.440 nan 8.370 nan 0.000 0.494 90 Y N 1.209 121.540 120.300 0.052 0.000 2.289 90 Y HA 0.148 4.698 4.550 -0.000 0.000 0.332 90 Y C 1.581 177.507 175.900 0.044 0.000 1.324 90 Y CA -0.532 57.602 58.100 0.058 0.000 1.478 90 Y CB 0.550 39.060 38.460 0.083 0.000 1.378 90 Y HN -0.256 nan 8.280 nan 0.000 0.558 91 D N -0.667 119.840 120.400 0.178 0.000 2.392 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 91 D C -0.429 175.941 176.300 0.117 0.000 1.046 91 D CA 0.718 54.779 54.000 0.103 0.000 0.865 91 D CB 0.281 41.118 40.800 0.061 0.000 0.969 91 D HN 0.653 nan 8.370 nan 0.000 0.509 92 D N -0.888 119.605 120.400 0.154 0.000 2.671 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.273 92 D C 1.003 177.380 176.300 0.128 0.000 1.264 92 D CA -0.669 53.408 54.000 0.128 0.000 0.788 92 D CB 0.706 41.560 40.800 0.089 0.000 1.324 92 D HN -0.205 nan 8.370 nan 0.000 0.424 93 I N 0.381 121.013 120.570 0.103 0.000 2.145 93 I HA -0.335 3.835 4.170 -0.000 0.000 0.244 93 I C 2.272 178.420 176.117 0.051 0.000 1.075 93 I CA 1.784 63.127 61.300 0.073 0.000 1.332 93 I CB -0.432 37.599 38.000 0.053 0.000 1.033 93 I HN 0.340 nan 8.210 nan 0.000 0.410 94 S N 0.711 116.446 115.700 0.059 0.000 2.374 94 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 94 S C 2.099 176.752 174.600 0.088 0.000 1.037 94 S CA 1.547 59.784 58.200 0.062 0.000 1.024 94 S CB -0.814 62.417 63.200 0.052 0.000 0.861 94 S HN 0.689 nan 8.310 nan 0.000 0.456 95 G N 1.335 110.200 108.800 0.109 0.000 2.422 95 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 95 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 95 G C 1.360 176.251 174.900 -0.015 0.000 1.146 95 G CA 0.807 46.016 45.100 0.180 0.000 0.769 95 G HN 0.399 nan 8.290 nan 0.000 0.547 96 L N 1.506 122.629 121.223 -0.167 0.000 1.988 96 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 96 L C 3.090 179.779 176.870 -0.301 0.000 1.071 96 L CA 2.138 56.675 54.840 -0.504 0.000 0.744 96 L CB -1.175 40.764 42.059 -0.201 0.000 0.893 96 L HN 0.240 nan 8.230 nan 0.000 0.433 97 A N -0.507 122.248 122.820 -0.109 0.000 1.881 97 A HA -0.360 3.960 4.320 -0.000 0.000 0.219 97 A C 2.346 179.906 177.584 -0.041 0.000 1.215 97 A CA 2.429 54.433 52.037 -0.055 0.000 0.648 97 A CB -1.549 17.455 19.000 0.007 0.000 0.832 97 A HN 0.579 nan 8.150 nan 0.000 0.455 98 F N 0.935 120.830 119.950 -0.091 0.000 2.120 98 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 98 F C 2.524 178.281 175.800 -0.072 0.000 1.095 98 F CA 1.524 59.491 58.000 -0.055 0.000 1.249 98 F CB -0.534 38.459 39.000 -0.011 0.000 0.995 98 F HN 0.256 nan 8.300 nan 0.000 0.480 99 A N 0.336 123.060 122.820 -0.161 0.000 1.972 99 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 99 A C 2.306 179.744 177.584 -0.243 0.000 1.169 99 A CA 1.683 53.590 52.037 -0.216 0.000 0.635 99 A CB -1.029 17.804 19.000 -0.279 0.000 0.810 99 A HN 0.515 nan 8.150 nan 0.000 0.446 100 L N -0.889 120.192 121.223 -0.237 0.000 1.988 100 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 100 L C 2.593 179.344 176.870 -0.199 0.000 1.071 100 L CA 1.130 55.862 54.840 -0.180 0.000 0.744 100 L CB -0.666 41.306 42.059 -0.146 0.000 0.893 100 L HN 0.350 nan 8.230 nan 0.000 0.433 101 L N -0.021 121.070 121.223 -0.220 0.000 2.021 101 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 101 L C 2.559 179.258 176.870 -0.285 0.000 1.074 101 L CA 1.853 56.558 54.840 -0.225 0.000 0.760 101 L CB -0.589 41.351 42.059 -0.199 0.000 0.889 101 L HN 0.422 nan 8.230 nan 0.000 0.433 102 S N -1.043 114.394 115.700 -0.437 0.000 2.660 102 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 102 S C 0.476 174.941 174.600 -0.224 0.000 0.963 102 S CA -0.074 57.894 58.200 -0.386 0.000 0.932 102 S CB -0.508 62.326 63.200 -0.611 0.000 0.775 102 S HN 0.523 nan 8.310 nan 0.000 0.531 103 E N 0.009 120.092 120.200 -0.194 0.000 2.228 103 E HA -0.248 4.102 4.350 -0.000 0.000 0.213 103 E C 0.334 176.886 176.600 -0.080 0.000 1.282 103 E CA 0.693 57.016 56.400 -0.129 0.000 0.707 103 E CB -1.388 28.242 29.700 -0.116 0.000 1.150 103 E HN 0.600 nan 8.360 nan 0.000 0.362 104 E N -0.176 119.983 120.200 -0.068 0.000 2.415 104 E HA 0.104 4.454 4.350 -0.000 0.000 0.197 104 E C 0.491 177.117 176.600 0.044 0.000 1.007 104 E CA 1.133 57.535 56.400 0.003 0.000 0.890 104 E CB 0.848 30.573 29.700 0.040 0.000 0.891 104 E HN 0.281 nan 8.360 nan 0.000 0.496 105 T N -1.920 112.646 114.554 0.022 0.000 2.645 105 T HA 0.571 4.921 4.350 -0.000 0.000 0.300 105 T C -1.476 173.225 174.700 0.003 0.000 1.210 105 T CA -0.067 62.063 62.100 0.051 0.000 1.034 105 T CB 0.995 69.945 68.868 0.137 0.000 1.537 105 T HN 0.083 nan 8.240 nan 0.000 0.492 106 T N -0.147 114.420 114.554 0.022 0.000 2.868 106 T HA 0.514 4.864 4.350 -0.000 0.000 0.306 106 T C 1.333 176.045 174.700 0.021 0.000 1.224 106 T CA -0.832 61.268 62.100 0.001 0.000 1.012 106 T CB 0.905 69.778 68.868 0.009 0.000 1.221 106 T HN 0.452 nan 8.240 nan 0.000 0.499 107 L N 0.311 121.536 121.223 0.003 0.000 2.089 107 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 107 L C 3.127 180.025 176.870 0.046 0.000 1.079 107 L CA 1.536 56.385 54.840 0.016 0.000 0.758 107 L CB -0.560 41.493 42.059 -0.009 0.000 0.891 107 L HN 0.682 nan 8.230 nan 0.000 0.433 108 R N -0.104 120.423 120.500 0.045 0.000 2.062 108 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 108 R C 2.156 178.500 176.300 0.073 0.000 1.136 108 R CA 1.328 57.462 56.100 0.057 0.000 0.948 108 R CB -0.389 29.942 30.300 0.052 0.000 0.845 108 R HN 0.431 nan 8.270 nan 0.000 0.430 109 E N 0.595 120.839 120.200 0.072 0.000 2.233 109 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 109 E C 1.005 177.672 176.600 0.111 0.000 1.004 109 E CA 0.944 57.394 56.400 0.084 0.000 0.819 109 E CB 0.083 29.834 29.700 0.084 0.000 0.738 109 E HN 0.291 nan 8.360 nan 0.000 0.478 110 Q N -0.696 119.184 119.800 0.134 0.000 2.211 110 Q HA 0.163 4.503 4.340 -0.000 0.000 0.231 110 Q C 0.688 176.817 176.000 0.216 0.000 0.865 110 Q CA 0.324 56.239 55.803 0.186 0.000 0.997 110 Q CB 0.838 29.712 28.738 0.226 0.000 1.101 110 Q HN 0.355 nan 8.270 nan 0.000 0.468 111 G N 0.985 109.882 108.800 0.161 0.000 2.225 111 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 111 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 111 G C -0.078 174.939 174.900 0.195 0.000 1.024 111 G CA 0.310 45.514 45.100 0.173 0.000 0.784 111 G HN 0.338 nan 8.290 nan 0.000 0.507 112 L N 0.033 121.330 121.223 0.123 0.000 2.330 112 L HA 0.628 4.968 4.340 -0.000 0.000 0.271 112 L C 1.043 177.911 176.870 -0.003 0.000 1.013 112 L CA -0.848 54.006 54.840 0.023 0.000 0.816 112 L CB 1.938 43.988 42.059 -0.015 0.000 1.287 112 L HN 0.192 nan 8.230 nan 0.000 0.435 113 S N 1.975 117.649 115.700 -0.044 0.000 2.537 113 S HA 0.118 4.588 4.470 -0.000 0.000 0.286 113 S C -1.612 172.975 174.600 -0.023 0.000 1.299 113 S CA -0.933 57.249 58.200 -0.030 0.000 1.067 113 S CB 0.708 63.874 63.200 -0.056 0.000 0.864 113 S HN 0.391 nan 8.310 nan 0.000 0.494 114 P HA 0.036 nan 4.420 nan 0.000 0.229 114 P C -0.216 177.084 177.300 0.001 0.000 1.150 114 P CA 0.823 63.931 63.100 0.013 0.000 0.765 114 P CB -0.080 31.646 31.700 0.043 0.000 0.783 115 T N 0.525 115.068 114.554 -0.018 0.000 2.807 115 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 115 T C -0.171 174.457 174.700 -0.119 0.000 0.993 115 T CA -0.562 61.509 62.100 -0.049 0.000 0.970 115 T CB 1.200 70.054 68.868 -0.023 0.000 0.950 115 T HN -0.159 nan 8.240 nan 0.000 0.441 116 L N 3.742 124.899 121.223 -0.110 0.000 2.287 116 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 116 L C 0.689 177.461 176.870 -0.164 0.000 1.055 116 L CA -0.689 54.081 54.840 -0.117 0.000 0.863 116 L CB 0.234 42.254 42.059 -0.065 0.000 1.245 116 L HN 0.420 nan 8.230 nan 0.000 0.432 117 R N 4.174 124.513 120.500 -0.269 0.000 2.459 117 R HA 0.274 4.614 4.340 -0.000 0.000 0.301 117 R C -0.203 176.057 176.300 -0.067 0.000 1.286 117 R CA -0.153 55.746 56.100 -0.335 0.000 1.046 117 R CB -0.036 30.029 30.300 -0.392 0.000 1.071 117 R HN 0.550 nan 8.270 nan 0.000 0.512 118 L N 1.267 122.503 121.223 0.022 0.000 2.475 118 L HA 0.209 4.549 4.340 -0.000 0.000 0.250 118 L C 0.801 177.745 176.870 0.124 0.000 1.224 118 L CA -0.437 54.447 54.840 0.072 0.000 0.821 118 L CB 0.105 42.212 42.059 0.079 0.000 1.141 118 L HN 0.526 nan 8.230 nan 0.000 0.494 119 H N -0.172 118.911 119.070 0.022 0.000 2.544 119 H HA 0.369 4.925 4.556 -0.000 0.000 0.342 119 H C -2.453 172.890 175.328 0.024 0.000 1.185 119 H CA -1.786 54.273 56.048 0.019 0.000 1.264 119 H CB 1.859 31.623 29.762 0.004 0.000 1.607 119 H HN 0.238 nan 8.280 nan 0.000 0.550 120 P HA 0.044 nan 4.420 nan 0.000 0.269 120 P C -2.610 174.758 177.300 0.112 0.000 1.215 120 P CA -0.945 62.102 63.100 -0.088 0.000 0.780 120 P CB 0.222 31.788 31.700 -0.224 0.000 0.898 121 P HA 0.028 nan 4.420 nan 0.000 0.269 121 P C -0.468 176.866 177.300 0.057 0.000 1.252 121 P CA 0.143 63.287 63.100 0.074 0.000 0.780 121 P CB 0.405 32.139 31.700 0.057 0.000 0.829 122 R N 2.918 123.469 120.500 0.086 0.000 2.446 122 R HA 0.290 4.630 4.340 -0.000 0.000 0.314 122 R C 1.334 177.650 176.300 0.028 0.000 1.003 122 R CA 0.413 56.547 56.100 0.056 0.000 1.018 122 R CB -0.827 29.493 30.300 0.033 0.000 0.945 122 R HN 0.808 nan 8.270 nan 0.000 0.419 123 G N 1.239 110.047 108.800 0.014 0.000 2.213 123 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.226 123 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.226 123 G C 0.485 175.381 174.900 -0.007 0.000 0.992 123 G CA -0.094 45.010 45.100 0.007 0.000 0.632 123 G HN 1.239 nan 8.290 nan 0.000 0.511 124 G N -0.109 108.671 108.800 -0.034 0.000 2.722 124 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 124 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 124 G C -0.108 174.775 174.900 -0.029 0.000 1.282 124 G CA 0.477 45.514 45.100 -0.105 0.000 0.817 124 G HN 2.041 nan 8.290 nan 0.000 0.605 125 H N -0.306 118.786 119.070 0.037 0.000 2.490 125 H HA 0.546 5.102 4.556 -0.000 0.000 0.354 125 H C 0.239 175.590 175.328 0.038 0.000 1.365 125 H CA -0.190 55.884 56.048 0.043 0.000 1.413 125 H CB 1.306 31.099 29.762 0.052 0.000 1.631 125 H HN 0.335 nan 8.280 nan 0.000 0.607 126 D N -0.202 120.347 120.400 0.249 0.000 2.378 126 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 126 D C 0.801 177.169 176.300 0.113 0.000 1.012 126 D CA 1.287 55.366 54.000 0.132 0.000 0.905 126 D CB -0.021 40.810 40.800 0.052 0.000 0.895 126 D HN 0.804 nan 8.370 nan 0.000 0.532 127 G N -0.076 108.800 108.800 0.126 0.000 2.640 127 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 127 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 127 G C 0.039 174.851 174.900 -0.148 0.000 1.229 127 G CA -0.379 44.752 45.100 0.051 0.000 0.796 127 G HN 0.228 nan 8.290 nan 0.000 0.654 128 V N -2.157 117.681 119.914 -0.126 0.000 2.982 128 V HA 0.554 4.674 4.120 -0.000 0.000 0.368 128 V C 1.035 177.030 176.094 -0.165 0.000 1.350 128 V CA 0.482 62.681 62.300 -0.168 0.000 1.251 128 V CB 0.085 31.832 31.823 -0.127 0.000 1.284 128 V HN 0.669 nan 8.190 nan 0.000 0.533 129 K N -0.334 119.948 120.400 -0.198 0.000 2.440 129 K HA 0.377 4.697 4.320 -0.000 0.000 0.207 129 K C -0.313 175.880 176.600 -0.677 0.000 1.112 129 K CA -0.143 55.910 56.287 -0.389 0.000 1.036 129 K CB 0.608 32.873 32.500 -0.393 0.000 0.935 129 K HN 0.578 nan 8.250 nan 0.000 0.564 130 H N 0.210 119.234 119.070 -0.077 0.000 2.930 130 H HA 0.253 4.809 4.556 -0.000 0.000 0.371 130 H C -2.717 172.560 175.328 -0.084 0.000 1.169 130 H CA -1.929 54.075 56.048 -0.073 0.000 1.157 130 H CB 2.146 31.874 29.762 -0.057 0.000 1.789 130 H HN -0.116 nan 8.280 nan 0.000 0.547 131 P HA 0.037 nan 4.420 nan 0.000 0.277 131 P C 0.970 178.231 177.300 -0.065 0.000 1.276 131 P CA -0.380 62.703 63.100 -0.029 0.000 0.788 131 P CB 1.536 33.219 31.700 -0.028 0.000 1.114 132 V N 0.980 120.803 119.914 -0.151 0.000 2.233 132 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 132 V C 2.501 178.507 176.094 -0.146 0.000 1.050 132 V CA 2.197 64.361 62.300 -0.228 0.000 1.010 132 V CB -1.396 30.181 31.823 -0.410 0.000 0.637 132 V HN 0.597 nan 8.190 nan 0.000 0.444 133 K N -0.336 119.994 120.400 -0.117 0.000 2.366 133 K HA -0.212 4.108 4.320 -0.000 0.000 0.202 133 K C 1.572 178.130 176.600 -0.070 0.000 1.045 133 K CA 1.414 57.651 56.287 -0.084 0.000 0.934 133 K CB -0.143 32.320 32.500 -0.062 0.000 0.746 133 K HN 0.576 nan 8.250 nan 0.000 0.470 134 E N -1.059 119.103 120.200 -0.065 0.000 2.548 134 E HA 0.072 4.422 4.350 -0.000 0.000 0.206 134 E C 0.475 177.016 176.600 -0.098 0.000 1.005 134 E CA 0.102 56.456 56.400 -0.077 0.000 0.951 134 E CB 1.001 30.672 29.700 -0.047 0.000 1.035 134 E HN 0.418 nan 8.360 nan 0.000 0.470 135 G N 0.812 109.565 108.800 -0.078 0.000 2.176 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 135 G C 0.543 175.425 174.900 -0.031 0.000 0.979 135 G CA -0.107 44.953 45.100 -0.066 0.000 0.641 135 G HN 0.468 nan 8.290 nan 0.000 0.530 136 G N -1.193 107.603 108.800 -0.007 0.000 2.543 136 G HA2 0.516 4.476 3.960 -0.000 0.000 0.267 136 G HA3 0.516 4.476 3.960 -0.000 0.000 0.267 136 G C 0.474 175.348 174.900 -0.043 0.000 1.406 136 G CA 0.674 45.786 45.100 0.020 0.000 1.048 136 G HN 0.456 nan 8.290 nan 0.000 0.548 137 Q N -1.563 118.203 119.800 -0.057 0.000 2.189 137 Q HA 0.340 4.680 4.340 -0.000 0.000 0.223 137 Q C 0.254 176.305 176.000 0.085 0.000 0.828 137 Q CA -0.089 55.706 55.803 -0.013 0.000 0.967 137 Q CB 0.059 28.741 28.738 -0.094 0.000 1.139 137 Q HN 0.407 nan 8.270 nan 0.000 0.497 138 L N -0.170 121.058 121.223 0.009 0.000 2.399 138 L HA 0.751 5.091 4.340 -0.000 0.000 0.266 138 L C 0.815 177.720 176.870 0.059 0.000 1.114 138 L CA -0.059 54.803 54.840 0.037 0.000 0.804 138 L CB 1.069 43.100 42.059 -0.048 0.000 1.146 138 L HN 0.269 nan 8.230 nan 0.000 0.451 139 G N 1.362 110.222 108.800 0.101 0.000 2.582 139 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.222 139 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.222 139 G C -0.789 173.916 174.900 -0.326 0.000 1.311 139 G CA -0.535 44.588 45.100 0.039 0.000 0.915 139 G HN 0.764 nan 8.290 nan 0.000 0.528 140 K N 0.366 120.318 120.400 -0.747 0.000 2.382 140 K HA 0.425 4.745 4.320 -0.000 0.000 0.275 140 K C 0.336 176.688 176.600 -0.414 0.000 1.009 140 K CA -0.085 55.434 56.287 -1.279 0.000 0.970 140 K CB 0.082 32.125 32.500 -0.762 0.000 0.934 140 K HN 0.625 nan 8.250 nan 0.000 0.479 141 H N 1.193 119.917 119.070 -0.577 0.000 2.754 141 H HA 0.162 4.718 4.556 -0.000 0.000 0.352 141 H C -0.703 174.516 175.328 -0.181 0.000 1.213 141 H CA -1.180 54.696 56.048 -0.287 0.000 1.244 141 H CB 1.574 31.210 29.762 -0.211 0.000 1.843 141 H HN 0.642 nan 8.280 nan 0.000 0.587 142 D N -0.146 120.262 120.400 0.013 0.000 2.358 142 D HA 0.040 4.680 4.640 -0.000 0.000 0.244 142 D C 0.848 177.170 176.300 0.037 0.000 1.163 142 D CA 0.047 54.050 54.000 0.005 0.000 0.945 142 D CB 1.532 42.325 40.800 -0.011 0.000 1.152 142 D HN 0.447 nan 8.370 nan 0.000 0.451 143 T N 0.520 115.095 114.554 0.036 0.000 2.821 143 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 143 T C 1.584 176.306 174.700 0.037 0.000 1.046 143 T CA 1.278 63.404 62.100 0.043 0.000 1.139 143 T CB -0.009 68.883 68.868 0.041 0.000 0.871 143 T HN 0.510 nan 8.240 nan 0.000 0.454 144 E N 0.387 120.604 120.200 0.029 0.000 2.152 144 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 144 E C 2.348 178.970 176.600 0.036 0.000 0.983 144 E CA 0.999 57.415 56.400 0.026 0.000 0.818 144 E CB -0.367 29.342 29.700 0.016 0.000 0.758 144 E HN 0.486 nan 8.360 nan 0.000 0.467 145 G N 1.571 110.398 108.800 0.045 0.000 2.414 145 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 1.576 176.564 174.900 0.146 0.000 1.188 145 G CA 0.481 45.632 45.100 0.084 0.000 0.783 145 G HN 0.212 nan 8.290 nan 0.000 0.537 146 I N 1.733 122.367 120.570 0.107 0.000 2.163 146 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 146 I C 2.299 178.430 176.117 0.024 0.000 1.085 146 I CA 1.470 62.782 61.300 0.021 0.000 1.347 146 I CB -0.782 37.212 38.000 -0.010 0.000 1.044 146 I HN 0.112 nan 8.210 nan 0.000 0.408 147 D N 0.945 121.364 120.400 0.033 0.000 2.116 147 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 147 D C 1.849 178.167 176.300 0.031 0.000 0.998 147 D CA 1.348 55.365 54.000 0.027 0.000 0.836 147 D CB -0.318 40.498 40.800 0.026 0.000 0.951 147 D HN 0.336 nan 8.370 nan 0.000 0.449 148 D N -0.094 120.330 120.400 0.041 0.000 2.116 148 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 148 D C 2.192 178.522 176.300 0.050 0.000 0.998 148 D CA 0.544 54.570 54.000 0.043 0.000 0.836 148 D CB -0.380 40.449 40.800 0.049 0.000 0.951 148 D HN 0.135 nan 8.370 nan 0.000 0.449 149 L N 0.949 122.209 121.223 0.062 0.000 1.994 149 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 149 L C 2.399 179.295 176.870 0.042 0.000 1.071 149 L CA 1.359 56.236 54.840 0.062 0.000 0.745 149 L CB -0.691 41.395 42.059 0.046 0.000 0.892 149 L HN 0.009 nan 8.230 nan 0.000 0.431 150 L N -0.755 120.482 121.223 0.023 0.000 2.042 150 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 150 L C 2.537 179.421 176.870 0.023 0.000 1.076 150 L CA 1.717 56.569 54.840 0.020 0.000 0.749 150 L CB -0.607 41.458 42.059 0.010 0.000 0.893 150 L HN 0.372 nan 8.230 nan 0.000 0.432 151 E N -0.166 120.047 120.200 0.021 0.000 2.110 151 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 151 E C 2.210 178.820 176.600 0.016 0.000 0.988 151 E CA 1.051 57.460 56.400 0.015 0.000 0.804 151 E CB -0.105 29.604 29.700 0.014 0.000 0.745 151 E HN 0.490 nan 8.360 nan 0.000 0.458 152 A N 0.275 123.113 122.820 0.030 0.000 2.066 152 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 152 A C 1.826 179.442 177.584 0.053 0.000 1.157 152 A CA 0.900 52.959 52.037 0.037 0.000 0.670 152 A CB -0.086 18.944 19.000 0.050 0.000 0.804 152 A HN 0.158 nan 8.150 nan 0.000 0.453 153 M N -0.160 119.476 119.600 0.060 0.000 2.404 153 M HA 0.122 4.602 4.480 -0.000 0.000 0.271 153 M C 1.044 177.382 176.300 0.063 0.000 1.128 153 M CA -0.242 55.114 55.300 0.094 0.000 0.982 153 M CB 0.064 32.719 32.600 0.093 0.000 1.445 153 M HN 0.423 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.508 120.500 0.013 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 -0.014 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