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 2otl_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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 H N 1.719 120.765 119.070 -0.040 0.000 2.573 2 H HA 0.848 5.404 4.556 -0.000 0.000 0.351 2 H C -0.079 175.246 175.328 -0.005 0.000 1.163 2 H CA -0.760 55.299 56.048 0.019 0.000 1.205 2 H CB 1.967 31.790 29.762 0.103 0.000 1.605 2 H HN 0.747 nan 8.280 nan 0.000 0.525 3 A N 3.646 126.561 122.820 0.159 0.000 2.260 3 A HA 0.385 4.705 4.320 -0.000 0.000 0.314 3 A C -0.746 176.884 177.584 0.077 0.000 1.257 3 A CA -0.548 51.528 52.037 0.065 0.000 0.871 3 A CB 0.237 19.251 19.000 0.024 0.000 1.166 3 A HN 0.558 nan 8.150 nan 0.000 0.522 4 L N 3.525 124.780 121.223 0.054 0.000 2.307 4 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 4 L C -1.062 175.835 176.870 0.045 0.000 1.023 4 L CA -0.679 54.199 54.840 0.062 0.000 0.810 4 L CB 1.847 43.921 42.059 0.026 0.000 1.231 4 L HN 0.465 nan 8.230 nan 0.000 0.423 5 V N 3.686 123.630 119.914 0.050 0.000 2.525 5 V HA 0.238 4.358 4.120 -0.000 0.000 0.299 5 V C -0.168 175.965 176.094 0.066 0.000 1.034 5 V CA -0.700 61.630 62.300 0.049 0.000 0.863 5 V CB 1.693 33.527 31.823 0.019 0.000 0.999 5 V HN 0.755 nan 8.190 nan 0.000 0.423 6 Q N 3.480 123.327 119.800 0.078 0.000 2.296 6 Q HA 0.421 4.761 4.340 -0.000 0.000 0.262 6 Q C -0.100 175.950 176.000 0.082 0.000 0.981 6 Q CA 0.052 55.903 55.803 0.079 0.000 0.905 6 Q CB 0.984 29.755 28.738 0.056 0.000 1.186 6 Q HN 0.811 nan 8.270 nan 0.000 0.399 7 L N 2.965 124.238 121.223 0.083 0.000 2.749 7 L HA 0.341 4.681 4.340 -0.000 0.000 0.242 7 L C 0.280 177.201 176.870 0.086 0.000 1.103 7 L CA -0.006 54.872 54.840 0.064 0.000 0.906 7 L CB 0.478 42.518 42.059 -0.031 0.000 1.228 7 L HN 0.542 nan 8.230 nan 0.000 0.517 8 R N -0.039 120.536 120.500 0.126 0.000 2.562 8 R HA 0.500 4.840 4.340 -0.000 0.000 0.298 8 R C 0.138 176.513 176.300 0.126 0.000 0.961 8 R CA -0.520 55.675 56.100 0.158 0.000 0.881 8 R CB 1.773 32.237 30.300 0.273 0.000 1.159 8 R HN -0.037 nan 8.270 nan 0.000 0.450 9 G N 0.592 109.441 108.800 0.082 0.000 2.683 9 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.260 9 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.260 9 G C 0.665 175.549 174.900 -0.027 0.000 1.238 9 G CA -0.276 44.839 45.100 0.025 0.000 0.934 9 G HN 0.847 nan 8.290 nan 0.000 0.534 10 E N -1.508 118.656 120.200 -0.059 0.000 2.170 10 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 10 E C 0.709 177.257 176.600 -0.086 0.000 0.981 10 E CA 0.030 56.367 56.400 -0.105 0.000 0.830 10 E CB -0.217 29.426 29.700 -0.095 0.000 0.775 10 E HN 0.133 nan 8.360 nan 0.000 0.470 11 V N 3.366 123.254 119.914 -0.043 0.000 2.506 11 V HA -0.118 4.002 4.120 -0.000 0.000 0.296 11 V C 0.251 176.328 176.094 -0.028 0.000 1.004 11 V CA 0.736 63.019 62.300 -0.028 0.000 1.150 11 V CB -0.558 31.259 31.823 -0.010 0.000 0.911 11 V HN 0.502 nan 8.190 nan 0.000 0.476 12 N N 0.648 119.327 118.700 -0.035 0.000 2.967 12 N HA -0.205 4.535 4.740 -0.000 0.000 0.212 12 N C 0.318 175.775 175.510 -0.088 0.000 0.884 12 N CA 1.574 54.603 53.050 -0.036 0.000 1.030 12 N CB -0.812 37.668 38.487 -0.012 0.000 1.018 12 N HN 0.866 nan 8.380 nan 0.000 0.596 13 M N 2.884 122.395 119.600 -0.148 0.000 2.239 13 M HA 0.086 4.566 4.480 -0.000 0.000 0.348 13 M C 0.193 176.362 176.300 -0.218 0.000 1.239 13 M CA 0.140 55.243 55.300 -0.329 0.000 1.114 13 M CB 0.495 32.752 32.600 -0.572 0.000 1.641 13 M HN 0.028 nan 8.290 nan 0.000 0.453 14 H N 3.986 122.964 119.070 -0.153 0.000 3.038 14 H HA -0.012 4.544 4.556 -0.000 0.000 0.338 14 H C 1.054 176.310 175.328 -0.121 0.000 1.041 14 H CA 0.707 56.700 56.048 -0.092 0.000 1.394 14 H CB 0.545 30.281 29.762 -0.044 0.000 1.357 14 H HN 0.838 nan 8.280 nan 0.000 0.600 15 T N 1.821 116.412 114.554 0.061 0.000 2.684 15 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 15 T C 1.485 176.169 174.700 -0.026 0.000 1.036 15 T CA 1.693 63.787 62.100 -0.009 0.000 1.148 15 T CB -0.112 68.750 68.868 -0.010 0.000 0.863 15 T HN 0.726 nan 8.240 nan 0.000 0.436 16 D N 1.166 121.557 120.400 -0.014 0.000 2.218 16 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 16 D C 1.926 178.208 176.300 -0.029 0.000 0.976 16 D CA 0.773 54.758 54.000 -0.025 0.000 0.853 16 D CB -0.664 40.118 40.800 -0.030 0.000 0.939 16 D HN 0.421 nan 8.370 nan 0.000 0.481 17 I N -0.001 120.553 120.570 -0.027 0.000 2.333 17 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 17 I C 2.779 178.808 176.117 -0.146 0.000 1.106 17 I CA 0.793 62.047 61.300 -0.077 0.000 1.411 17 I CB -0.336 37.577 38.000 -0.144 0.000 1.082 17 I HN 0.046 nan 8.210 nan 0.000 0.420 18 Q N 1.112 120.812 119.800 -0.166 0.000 2.084 18 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 18 Q C 1.663 177.588 176.000 -0.124 0.000 0.978 18 Q CA 1.842 57.543 55.803 -0.170 0.000 0.844 18 Q CB 0.110 28.758 28.738 -0.150 0.000 0.898 18 Q HN 0.386 nan 8.270 nan 0.000 0.426 19 D N -0.420 119.929 120.400 -0.086 0.000 2.144 19 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 19 D C 1.792 178.051 176.300 -0.068 0.000 0.984 19 D CA 1.720 55.681 54.000 -0.065 0.000 0.834 19 D CB -0.275 40.498 40.800 -0.043 0.000 0.955 19 D HN 0.314 nan 8.370 nan 0.000 0.465 20 T N 1.081 115.596 114.554 -0.065 0.000 2.777 20 T HA -0.056 4.293 4.350 -0.000 0.000 0.266 20 T C 2.222 176.880 174.700 -0.070 0.000 1.040 20 T CA 0.453 62.521 62.100 -0.053 0.000 1.141 20 T CB -0.271 68.575 68.868 -0.038 0.000 0.868 20 T HN 0.140 nan 8.240 nan 0.000 0.444 21 L N 0.666 121.829 121.223 -0.101 0.000 2.191 21 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 21 L C 2.638 179.376 176.870 -0.220 0.000 1.103 21 L CA 1.353 56.114 54.840 -0.132 0.000 0.769 21 L CB -0.505 41.465 42.059 -0.147 0.000 0.908 21 L HN 0.383 nan 8.230 nan 0.000 0.438 22 E N -0.504 119.553 120.200 -0.238 0.000 2.170 22 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 22 E C 2.251 178.755 176.600 -0.160 0.000 0.981 22 E CA 0.755 56.937 56.400 -0.363 0.000 0.830 22 E CB 0.016 29.615 29.700 -0.168 0.000 0.775 22 E HN 0.501 nan 8.360 nan 0.000 0.470 23 M N 0.341 119.897 119.600 -0.073 0.000 2.394 23 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 23 M C 1.519 177.827 176.300 0.014 0.000 1.073 23 M CA 0.967 56.260 55.300 -0.012 0.000 1.111 23 M CB 0.163 32.755 32.600 -0.013 0.000 1.401 23 M HN 0.072 nan 8.290 nan 0.000 0.448 24 L N 0.543 121.757 121.223 -0.015 0.000 2.653 24 L HA 0.104 4.444 4.340 -0.000 0.000 0.232 24 L C 0.151 177.014 176.870 -0.012 0.000 1.169 24 L CA -0.200 54.654 54.840 0.022 0.000 0.951 24 L CB -0.428 41.640 42.059 0.015 0.000 1.181 24 L HN 0.414 nan 8.230 nan 0.000 0.460 25 N N 0.963 119.640 118.700 -0.039 0.000 2.753 25 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 25 N C 0.047 175.534 175.510 -0.038 0.000 1.097 25 N CA 1.227 54.283 53.050 0.009 0.000 0.786 25 N CB -1.334 37.208 38.487 0.090 0.000 1.137 25 N HN 0.550 nan 8.380 nan 0.000 0.566 26 I N -1.866 118.577 120.570 -0.212 0.000 2.339 26 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 26 I C 0.364 176.251 176.117 -0.383 0.000 0.994 26 I CA -0.530 60.709 61.300 -0.102 0.000 1.191 26 I CB 1.078 39.067 38.000 -0.017 0.000 1.343 26 I HN -0.063 nan 8.210 nan 0.000 0.458 27 H N 4.657 123.687 119.070 -0.067 0.000 3.058 27 H HA 0.444 5.000 4.556 -0.000 0.000 0.266 27 H C -0.745 174.152 175.328 -0.719 0.000 1.135 27 H CA -0.245 55.602 56.048 -0.335 0.000 1.174 27 H CB 0.306 29.861 29.762 -0.346 0.000 1.581 27 H HN 0.579 nan 8.280 nan 0.000 0.553 28 H N -0.766 118.135 119.070 -0.283 0.000 3.016 28 H HA 0.217 4.772 4.556 -0.000 0.000 0.362 28 H C -0.498 174.659 175.328 -0.285 0.000 1.233 28 H CA -0.915 54.886 56.048 -0.411 0.000 1.124 28 H CB 1.762 31.042 29.762 -0.804 0.000 1.850 28 H HN -0.125 nan 8.280 nan 0.000 0.549 29 V N 2.595 122.501 119.914 -0.013 0.000 2.763 29 V HA -0.120 4.000 4.120 -0.000 0.000 0.306 29 V C 0.761 176.898 176.094 0.072 0.000 1.059 29 V CA 0.539 62.859 62.300 0.032 0.000 1.138 29 V CB 0.124 31.974 31.823 0.045 0.000 0.940 29 V HN 0.908 nan 8.190 nan 0.000 0.489 30 N N 0.749 119.518 118.700 0.115 0.000 2.965 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.232 30 N C 0.194 175.849 175.510 0.242 0.000 0.913 30 N CA 1.177 54.319 53.050 0.153 0.000 0.981 30 N CB -1.403 37.159 38.487 0.125 0.000 1.077 30 N HN 0.903 nan 8.380 nan 0.000 0.589 31 H N -0.266 118.847 119.070 0.071 0.000 2.610 31 H HA 0.383 4.939 4.556 -0.000 0.000 0.336 31 H C 0.241 175.594 175.328 0.041 0.000 1.087 31 H CA -0.008 56.080 56.048 0.067 0.000 1.405 31 H CB 1.318 31.145 29.762 0.108 0.000 1.460 31 H HN 0.294 nan 8.280 nan 0.000 0.538 32 C N 3.443 122.801 119.300 0.097 0.000 2.529 32 C HA 0.617 5.077 4.460 -0.000 0.000 0.329 32 C C 0.114 175.117 174.990 0.021 0.000 1.194 32 C CA -0.069 58.978 59.018 0.047 0.000 1.779 32 C CB 1.562 29.314 27.740 0.020 0.000 2.322 32 C HN 0.846 nan 8.230 nan 0.000 0.500 33 T N 3.482 118.043 114.554 0.012 0.000 2.883 33 T HA 0.562 4.912 4.350 -0.000 0.000 0.301 33 T C -1.605 173.080 174.700 -0.025 0.000 1.158 33 T CA -0.445 61.651 62.100 -0.007 0.000 1.007 33 T CB 1.030 69.897 68.868 -0.002 0.000 1.186 33 T HN 0.680 nan 8.240 nan 0.000 0.499 34 L N 3.355 124.549 121.223 -0.049 0.000 2.276 34 L HA 0.698 5.038 4.340 -0.000 0.000 0.286 34 L C -0.217 176.566 176.870 -0.145 0.000 1.024 34 L CA -1.011 53.786 54.840 -0.071 0.000 0.826 34 L CB 1.437 43.456 42.059 -0.067 0.000 1.211 34 L HN 0.316 nan 8.230 nan 0.000 0.422 35 V N 6.177 125.982 119.914 -0.181 0.000 2.459 35 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 35 V C -2.263 173.591 176.094 -0.400 0.000 1.029 35 V CA -2.116 59.941 62.300 -0.405 0.000 0.874 35 V CB 2.414 34.007 31.823 -0.384 0.000 0.985 35 V HN 0.462 nan 8.190 nan 0.000 0.438 36 P HA 0.221 nan 4.420 nan 0.000 0.272 36 P C -0.908 176.254 177.300 -0.229 0.000 1.223 36 P CA -0.072 62.845 63.100 -0.304 0.000 0.784 36 P CB 0.405 31.987 31.700 -0.197 0.000 0.923 37 E N 0.994 121.095 120.200 -0.165 0.000 1.932 37 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 37 E C -0.373 176.224 176.600 -0.004 0.000 1.099 37 E CA -0.052 56.276 56.400 -0.121 0.000 0.970 37 E CB -0.047 29.517 29.700 -0.227 0.000 1.143 37 E HN 0.399 nan 8.360 nan 0.000 0.441 38 T N 0.549 115.164 114.554 0.101 0.000 2.940 38 T HA 0.110 4.460 4.350 -0.000 0.000 0.288 38 T C 0.624 175.377 174.700 0.088 0.000 1.045 38 T CA -0.833 61.334 62.100 0.111 0.000 1.018 38 T CB 1.461 70.441 68.868 0.187 0.000 1.151 38 T HN 0.134 nan 8.240 nan 0.000 0.529 39 D N 1.044 121.470 120.400 0.043 0.000 2.097 39 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 39 D C 2.210 178.514 176.300 0.006 0.000 0.989 39 D CA 1.386 55.400 54.000 0.023 0.000 0.827 39 D CB -0.445 40.359 40.800 0.006 0.000 0.966 39 D HN 0.580 nan 8.370 nan 0.000 0.456 40 A N -0.305 122.492 122.820 -0.038 0.000 1.933 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 40 A C 2.050 179.557 177.584 -0.128 0.000 1.175 40 A CA 1.104 53.067 52.037 -0.123 0.000 0.628 40 A CB -0.993 17.869 19.000 -0.230 0.000 0.814 40 A HN 0.325 nan 8.150 nan 0.000 0.444 41 Y N -0.872 119.412 120.300 -0.026 0.000 2.395 41 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 41 Y C 2.707 178.581 175.900 -0.043 0.000 1.123 41 Y CA 1.041 59.120 58.100 -0.035 0.000 1.227 41 Y CB -0.027 38.413 38.460 -0.033 0.000 1.012 41 Y HN 0.206 nan 8.280 nan 0.000 0.552 42 R N -0.378 120.196 120.500 0.123 0.000 2.075 42 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 42 R C 2.573 178.886 176.300 0.021 0.000 1.126 42 R CA 1.201 57.338 56.100 0.062 0.000 0.963 42 R CB -0.753 29.585 30.300 0.064 0.000 0.858 42 R HN 0.389 nan 8.270 nan 0.000 0.435 43 G N 0.584 109.393 108.800 0.015 0.000 2.422 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 43 G C 1.404 176.298 174.900 -0.009 0.000 1.146 43 G CA 0.624 45.723 45.100 -0.002 0.000 0.769 43 G HN 0.152 nan 8.290 nan 0.000 0.547 44 M N 0.507 120.104 119.600 -0.004 0.000 2.077 44 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 44 M C 2.883 179.162 176.300 -0.036 0.000 1.070 44 M CA 1.655 56.952 55.300 -0.005 0.000 1.125 44 M CB -0.556 32.064 32.600 0.034 0.000 1.339 44 M HN 0.216 nan 8.290 nan 0.000 0.409 45 V N -1.423 118.440 119.914 -0.086 0.000 2.626 45 V HA -0.075 4.045 4.120 -0.000 0.000 0.252 45 V C 2.300 178.257 176.094 -0.229 0.000 1.067 45 V CA 1.632 63.783 62.300 -0.248 0.000 1.081 45 V CB -1.571 29.930 31.823 -0.537 0.000 0.686 45 V HN 0.366 nan 8.190 nan 0.000 0.468 46 A N 0.525 123.276 122.820 -0.116 0.000 1.930 46 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 46 A C 2.405 179.996 177.584 0.011 0.000 1.175 46 A CA 2.062 54.080 52.037 -0.032 0.000 0.627 46 A CB -0.597 18.407 19.000 0.006 0.000 0.815 46 A HN 0.621 nan 8.150 nan 0.000 0.443 47 K N -0.525 119.882 120.400 0.012 0.000 2.217 47 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 47 K C 1.121 177.777 176.600 0.094 0.000 1.051 47 K CA 1.227 57.543 56.287 0.049 0.000 0.952 47 K CB -0.023 32.494 32.500 0.028 0.000 0.736 47 K HN 0.249 nan 8.250 nan 0.000 0.453 48 V N 1.761 121.714 119.914 0.065 0.000 3.647 48 V HA -0.093 4.027 4.120 -0.000 0.000 0.279 48 V C 1.778 177.980 176.094 0.180 0.000 1.314 48 V CA 0.348 62.728 62.300 0.133 0.000 1.125 48 V CB -0.246 31.601 31.823 0.041 0.000 0.907 48 V HN 0.453 nan 8.190 nan 0.000 0.434 49 N N 1.760 120.522 118.700 0.102 0.000 2.111 49 N HA -0.273 4.467 4.740 -0.000 0.000 0.197 49 N C 1.136 176.703 175.510 0.096 0.000 1.011 49 N CA 2.231 55.362 53.050 0.134 0.000 0.880 49 N CB -0.009 38.550 38.487 0.121 0.000 1.031 49 N HN 0.541 nan 8.380 nan 0.000 0.444 50 D N -1.343 119.044 120.400 -0.022 0.000 2.349 50 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 50 D C 0.250 176.153 176.300 -0.663 0.000 1.029 50 D CA 0.428 54.215 54.000 -0.356 0.000 0.879 50 D CB -0.058 40.424 40.800 -0.529 0.000 0.906 50 D HN 0.406 nan 8.370 nan 0.000 0.528 51 F N 0.040 119.998 119.950 0.012 0.000 2.772 51 F HA 0.229 4.756 4.527 -0.000 0.000 0.316 51 F C 0.315 176.123 175.800 0.013 0.000 1.114 51 F CA -0.358 57.640 58.000 -0.004 0.000 1.191 51 F CB 0.964 39.953 39.000 -0.019 0.000 1.065 51 F HN -0.298 nan 8.300 nan 0.000 0.534 52 V N 0.026 120.045 119.914 0.175 0.000 3.158 52 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 52 V C -1.215 174.986 176.094 0.178 0.000 1.181 52 V CA -1.024 61.373 62.300 0.163 0.000 1.054 52 V CB 2.274 34.196 31.823 0.164 0.000 1.085 52 V HN -0.030 nan 8.190 nan 0.000 0.446 53 A N 2.735 125.639 122.820 0.139 0.000 2.353 53 A HA 0.913 5.233 4.320 -0.000 0.000 0.299 53 A C -1.113 176.484 177.584 0.023 0.000 1.089 53 A CA -0.383 51.666 52.037 0.020 0.000 0.736 53 A CB 0.875 19.769 19.000 -0.177 0.000 1.195 53 A HN 1.227 nan 8.150 nan 0.000 0.447 54 F N 0.680 120.529 119.950 -0.168 0.000 2.650 54 F HA 0.982 5.509 4.527 -0.000 0.000 0.320 54 F C 0.191 175.858 175.800 -0.223 0.000 1.091 54 F CA -0.407 57.482 58.000 -0.185 0.000 0.962 54 F CB 1.450 40.366 39.000 -0.140 0.000 1.363 54 F HN 1.246 nan 8.300 nan 0.000 0.482 55 G N 0.338 109.040 108.800 -0.163 0.000 2.321 55 G HA2 0.297 4.257 3.960 -0.000 0.000 0.298 55 G HA3 0.297 4.257 3.960 -0.000 0.000 0.298 55 G C -2.379 172.554 174.900 0.054 0.000 1.385 55 G CA -1.009 43.941 45.100 -0.250 0.000 0.856 55 G HN 1.032 nan 8.290 nan 0.000 0.584 56 E N 1.420 121.726 120.200 0.177 0.000 2.089 56 E HA 0.470 4.820 4.350 -0.000 0.000 0.284 56 E C -2.037 174.607 176.600 0.073 0.000 1.023 56 E CA -1.884 54.638 56.400 0.203 0.000 0.819 56 E CB 1.394 31.213 29.700 0.198 0.000 1.076 56 E HN 0.264 nan 8.360 nan 0.000 0.396 57 P HA 0.025 nan 4.420 nan 0.000 0.276 57 P C -0.595 176.713 177.300 0.014 0.000 1.252 57 P CA -0.478 62.632 63.100 0.017 0.000 0.802 57 P CB 1.190 32.893 31.700 0.005 0.000 1.035 58 S N 0.177 115.884 115.700 0.012 0.000 2.584 58 S HA 0.054 4.524 4.470 -0.000 0.000 0.273 58 S C 1.444 176.053 174.600 0.015 0.000 1.311 58 S CA -0.202 58.008 58.200 0.016 0.000 1.034 58 S CB 1.007 64.217 63.200 0.017 0.000 0.939 58 S HN 0.491 nan 8.310 nan 0.000 0.513 59 Q N 1.277 121.092 119.800 0.026 0.000 2.096 59 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 59 Q C 1.927 177.944 176.000 0.029 0.000 0.993 59 Q CA 2.586 58.411 55.803 0.037 0.000 0.862 59 Q CB -0.524 28.260 28.738 0.077 0.000 0.915 59 Q HN 0.940 nan 8.270 nan 0.000 0.416 60 E N -1.352 118.865 120.200 0.027 0.000 2.058 60 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 60 E C 1.752 178.358 176.600 0.011 0.000 0.997 60 E CA 1.842 58.254 56.400 0.020 0.000 0.801 60 E CB -0.123 29.588 29.700 0.018 0.000 0.746 60 E HN 0.528 nan 8.360 nan 0.000 0.450 61 T N 1.496 116.055 114.554 0.008 0.000 2.788 61 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 61 T C 1.737 176.436 174.700 -0.002 0.000 1.044 61 T CA 0.974 63.075 62.100 0.002 0.000 1.139 61 T CB -0.229 68.640 68.868 0.002 0.000 0.867 61 T HN 0.103 nan 8.240 nan 0.000 0.454 62 L N 1.574 122.795 121.223 -0.002 0.000 2.046 62 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 62 L C 2.244 179.108 176.870 -0.010 0.000 1.077 62 L CA 1.760 56.594 54.840 -0.010 0.000 0.747 62 L CB -0.745 41.305 42.059 -0.015 0.000 0.896 62 L HN 0.249 nan 8.230 nan 0.000 0.432 63 E N -1.216 118.984 120.200 -0.001 0.000 2.118 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 63 E C 1.888 178.486 176.600 -0.003 0.000 0.992 63 E CA 1.782 58.183 56.400 0.002 0.000 0.804 63 E CB -0.168 29.540 29.700 0.013 0.000 0.741 63 E HN 0.564 nan 8.360 nan 0.000 0.458 64 T N 0.522 115.074 114.554 -0.005 0.000 2.777 64 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 64 T C 2.085 176.775 174.700 -0.017 0.000 1.040 64 T CA 0.887 62.981 62.100 -0.009 0.000 1.141 64 T CB -0.126 68.738 68.868 -0.008 0.000 0.868 64 T HN -0.020 nan 8.240 nan 0.000 0.444 65 V N 1.450 121.353 119.914 -0.018 0.000 2.307 65 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 65 V C 2.490 178.562 176.094 -0.037 0.000 1.045 65 V CA 1.327 63.612 62.300 -0.025 0.000 1.024 65 V CB -0.619 31.191 31.823 -0.021 0.000 0.651 65 V HN 0.427 nan 8.190 nan 0.000 0.449 66 L N -0.056 121.145 121.223 -0.036 0.000 2.083 66 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 66 L C 2.714 179.551 176.870 -0.055 0.000 1.083 66 L CA 1.529 56.340 54.840 -0.048 0.000 0.752 66 L CB -0.777 41.261 42.059 -0.035 0.000 0.899 66 L HN 0.380 nan 8.230 nan 0.000 0.433 67 A N -0.805 121.995 122.820 -0.035 0.000 1.858 67 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 67 A C 2.440 179.996 177.584 -0.047 0.000 1.190 67 A CA 2.482 54.500 52.037 -0.031 0.000 0.617 67 A CB -0.925 18.067 19.000 -0.013 0.000 0.827 67 A HN 0.356 nan 8.150 nan 0.000 0.443 68 T N -1.892 112.637 114.554 -0.042 0.000 2.851 68 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 68 T C 1.713 176.379 174.700 -0.056 0.000 1.043 68 T CA 1.203 63.276 62.100 -0.045 0.000 1.140 68 T CB -0.131 68.716 68.868 -0.036 0.000 0.872 68 T HN 0.333 nan 8.240 nan 0.000 0.446 69 R N 0.493 120.957 120.500 -0.061 0.000 2.437 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.257 69 R C 0.548 176.785 176.300 -0.104 0.000 0.927 69 R CA -0.040 56.016 56.100 -0.072 0.000 1.078 69 R CB -0.058 30.210 30.300 -0.053 0.000 1.161 69 R HN 0.377 nan 8.270 nan 0.000 0.529 70 A N 1.479 124.227 122.820 -0.121 0.000 2.351 70 A HA 0.416 4.736 4.320 -0.000 0.000 0.257 70 A C -0.184 177.265 177.584 -0.224 0.000 1.087 70 A CA 0.016 51.959 52.037 -0.157 0.000 0.798 70 A CB 0.657 19.566 19.000 -0.153 0.000 1.033 70 A HN 0.157 nan 8.150 nan 0.000 0.488 71 E N 0.920 120.974 120.200 -0.242 0.000 2.429 71 E HA 0.433 4.783 4.350 -0.000 0.000 0.276 71 E C -2.816 173.592 176.600 -0.319 0.000 0.953 71 E CA -1.916 54.312 56.400 -0.288 0.000 0.787 71 E CB 1.870 31.461 29.700 -0.181 0.000 1.307 71 E HN 0.403 nan 8.360 nan 0.000 0.458 72 P HA 0.039 nan 4.420 nan 0.000 0.275 72 P C 0.392 177.653 177.300 -0.066 0.000 1.266 72 P CA -0.488 62.491 63.100 -0.202 0.000 0.793 72 P CB 0.560 32.213 31.700 -0.078 0.000 1.074 73 L N -0.409 120.823 121.223 0.014 0.000 2.362 73 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 73 L C 0.414 177.292 176.870 0.013 0.000 1.134 73 L CA 1.794 56.646 54.840 0.021 0.000 0.807 73 L CB -1.005 41.084 42.059 0.049 0.000 0.927 73 L HN 0.406 nan 8.230 nan 0.000 0.447 74 E N -2.160 118.048 120.200 0.014 0.000 2.352 74 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 74 E C -0.286 176.319 176.600 0.010 0.000 0.930 74 E CA -0.155 56.252 56.400 0.012 0.000 0.765 74 E CB 1.667 31.382 29.700 0.025 0.000 1.219 74 E HN 0.031 nan 8.360 nan 0.000 0.434 75 G N 2.401 111.201 108.800 -0.000 0.000 2.746 75 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.685 75 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.685 75 G C 0.022 174.905 174.900 -0.028 0.000 1.350 75 G CA -0.191 44.909 45.100 -0.000 0.000 0.837 75 G HN 0.617 nan 8.290 nan 0.000 0.564 76 D N 0.804 121.190 120.400 -0.022 0.000 2.087 76 D HA 0.260 4.900 4.640 -0.000 0.000 0.210 76 D C 1.725 177.978 176.300 -0.078 0.000 0.973 76 D CA 1.936 55.909 54.000 -0.044 0.000 0.882 76 D CB -0.585 40.201 40.800 -0.022 0.000 1.019 76 D HN 2.052 nan 8.370 nan 0.000 0.450 77 A N 1.668 124.466 122.820 -0.037 0.000 1.417 77 A HA -0.190 4.130 4.320 -0.000 0.000 0.175 77 A C -0.795 176.672 177.584 -0.195 0.000 1.209 77 A CA 0.298 52.310 52.037 -0.041 0.000 0.621 77 A CB -0.951 18.086 19.000 0.062 0.000 1.088 77 A HN 0.252 nan 8.150 nan 0.000 0.157 78 D N 1.129 121.465 120.400 -0.108 0.000 2.450 78 D HA 0.344 4.984 4.640 -0.000 0.000 0.247 78 D C 0.380 176.531 176.300 -0.249 0.000 1.162 78 D CA 0.273 54.190 54.000 -0.138 0.000 0.879 78 D CB 0.727 41.507 40.800 -0.034 0.000 1.163 78 D HN 0.442 nan 8.370 nan 0.000 0.472 79 V N 4.220 123.922 119.914 -0.352 0.000 2.313 79 V HA 0.147 4.267 4.120 -0.000 0.000 0.252 79 V C 0.040 176.095 176.094 -0.065 0.000 1.112 79 V CA -0.330 61.733 62.300 -0.395 0.000 0.984 79 V CB -0.238 31.287 31.823 -0.497 0.000 1.157 79 V HN 0.526 nan 8.190 nan 0.000 0.493 80 D N 1.670 122.131 120.400 0.102 0.000 2.506 80 D HA 0.305 4.945 4.640 -0.000 0.000 0.254 80 D C 0.745 177.160 176.300 0.191 0.000 1.089 80 D CA -0.862 53.210 54.000 0.120 0.000 1.050 80 D CB 0.734 41.595 40.800 0.101 0.000 1.221 80 D HN 0.088 nan 8.370 nan 0.000 0.589 81 D N -0.170 120.311 120.400 0.136 0.000 2.126 81 D HA -0.248 4.392 4.640 -0.000 0.000 0.190 81 D C 1.494 177.889 176.300 0.158 0.000 1.001 81 D CA 1.547 55.627 54.000 0.134 0.000 0.841 81 D CB -0.080 40.773 40.800 0.089 0.000 0.949 81 D HN 0.727 nan 8.370 nan 0.000 0.446 82 E N -0.375 119.910 120.200 0.143 0.000 2.097 82 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 82 E C 2.130 178.830 176.600 0.166 0.000 1.000 82 E CA 1.188 57.661 56.400 0.121 0.000 0.804 82 E CB -0.228 29.535 29.700 0.104 0.000 0.740 82 E HN 0.382 nan 8.360 nan 0.000 0.454 83 W N 0.390 121.747 121.300 0.095 0.000 2.355 83 W HA -0.225 4.435 4.660 -0.000 0.000 0.309 83 W C 2.129 178.770 176.519 0.203 0.000 1.206 83 W CA 1.728 59.181 57.345 0.180 0.000 1.284 83 W CB -0.384 29.155 29.460 0.132 0.000 1.145 83 W HN -0.080 nan 8.180 nan 0.000 0.502 84 V N 1.374 121.619 119.914 0.552 0.000 2.231 84 V HA -0.397 3.723 4.120 -0.000 0.000 0.248 84 V C 2.468 178.679 176.094 0.196 0.000 1.054 84 V CA 2.573 65.132 62.300 0.431 0.000 1.015 84 V CB -1.935 30.078 31.823 0.317 0.000 0.638 84 V HN 0.361 nan 8.190 nan 0.000 0.444 85 A N -0.486 122.406 122.820 0.120 0.000 1.917 85 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 85 A C 2.126 179.659 177.584 -0.085 0.000 1.182 85 A CA 2.144 54.198 52.037 0.029 0.000 0.633 85 A CB -0.573 18.441 19.000 0.024 0.000 0.819 85 A HN 0.679 nan 8.150 nan 0.000 0.448 86 E N -1.786 118.304 120.200 -0.183 0.000 2.418 86 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 86 E C 1.119 177.296 176.600 -0.705 0.000 1.026 86 E CA 0.833 56.980 56.400 -0.422 0.000 0.862 86 E CB -0.036 29.358 29.700 -0.510 0.000 0.799 86 E HN 0.783 nan 8.360 nan 0.000 0.518 87 H N -1.443 117.384 119.070 -0.406 0.000 3.266 87 H HA 0.180 4.736 4.556 -0.000 0.000 0.246 87 H C 0.637 175.857 175.328 -0.181 0.000 0.998 87 H CA 0.330 56.108 56.048 -0.450 0.000 1.152 87 H CB 0.969 30.082 29.762 -1.082 0.000 1.466 87 H HN -0.032 nan 8.280 nan 0.000 0.481 88 T N 1.003 115.592 114.554 0.059 0.000 2.880 88 T HA 0.113 4.463 4.350 -0.000 0.000 0.279 88 T C 0.660 175.371 174.700 0.019 0.000 0.990 88 T CA -0.503 61.687 62.100 0.149 0.000 0.938 88 T CB 1.217 70.287 68.868 0.336 0.000 1.206 88 T HN 0.052 nan 8.240 nan 0.000 0.573 89 D N -0.423 119.926 120.400 -0.084 0.000 2.325 89 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 89 D C -0.272 175.607 176.300 -0.701 0.000 1.096 89 D CA 0.405 54.166 54.000 -0.398 0.000 0.844 89 D CB 0.056 40.537 40.800 -0.532 0.000 0.925 89 D HN 0.415 nan 8.370 nan 0.000 0.513 90 Y N -0.072 120.262 120.300 0.055 0.000 2.772 90 Y HA 0.275 4.825 4.550 -0.000 0.000 0.324 90 Y C 1.376 177.302 175.900 0.044 0.000 1.169 90 Y CA -1.000 57.134 58.100 0.057 0.000 1.198 90 Y CB 0.906 39.415 38.460 0.083 0.000 1.402 90 Y HN -0.346 nan 8.280 nan 0.000 0.577 91 D N -0.787 119.738 120.400 0.207 0.000 2.431 91 D HA 0.050 4.690 4.640 -0.000 0.000 0.235 91 D C -0.368 176.004 176.300 0.120 0.000 0.980 91 D CA 1.072 55.141 54.000 0.114 0.000 0.912 91 D CB 0.261 41.108 40.800 0.078 0.000 1.056 91 D HN 0.632 nan 8.370 nan 0.000 0.494 92 D N -1.120 119.365 120.400 0.143 0.000 2.714 92 D HA 0.130 4.770 4.640 -0.000 0.000 0.311 92 D C 1.130 177.504 176.300 0.122 0.000 1.258 92 D CA -0.666 53.408 54.000 0.122 0.000 0.912 92 D CB 0.650 41.500 40.800 0.083 0.000 1.416 92 D HN -0.162 nan 8.370 nan 0.000 0.481 93 I N 0.271 120.900 120.570 0.098 0.000 2.236 93 I HA -0.312 3.858 4.170 -0.000 0.000 0.249 93 I C 2.194 178.339 176.117 0.046 0.000 1.102 93 I CA 1.616 62.958 61.300 0.071 0.000 1.365 93 I CB -0.312 37.719 38.000 0.052 0.000 1.051 93 I HN 0.293 nan 8.210 nan 0.000 0.420 94 S N 0.634 116.365 115.700 0.051 0.000 2.368 94 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 94 S C 2.146 176.783 174.600 0.063 0.000 1.030 94 S CA 1.408 59.639 58.200 0.052 0.000 0.999 94 S CB -0.764 62.462 63.200 0.043 0.000 0.844 94 S HN 0.661 nan 8.310 nan 0.000 0.459 95 G N 1.585 110.428 108.800 0.072 0.000 2.442 95 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 95 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 95 G C 1.386 176.183 174.900 -0.172 0.000 1.141 95 G CA 0.930 46.088 45.100 0.096 0.000 0.763 95 G HN 0.402 nan 8.290 nan 0.000 0.554 96 L N 1.379 122.478 121.223 -0.207 0.000 2.005 96 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 96 L C 3.092 179.787 176.870 -0.292 0.000 1.072 96 L CA 2.220 56.796 54.840 -0.440 0.000 0.744 96 L CB -0.994 40.998 42.059 -0.111 0.000 0.895 96 L HN 0.221 nan 8.230 nan 0.000 0.433 97 A N -0.943 121.811 122.820 -0.110 0.000 1.948 97 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 97 A C 2.316 179.864 177.584 -0.060 0.000 1.177 97 A CA 2.098 54.096 52.037 -0.065 0.000 0.636 97 A CB -1.300 17.694 19.000 -0.010 0.000 0.815 97 A HN 0.580 nan 8.150 nan 0.000 0.449 98 F N 0.841 120.711 119.950 -0.133 0.000 2.134 98 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 98 F C 2.499 178.231 175.800 -0.114 0.000 1.097 98 F CA 1.201 59.145 58.000 -0.094 0.000 1.264 98 F CB -0.391 38.575 39.000 -0.056 0.000 1.001 98 F HN 0.247 nan 8.300 nan 0.000 0.479 99 A N 0.537 123.252 122.820 -0.175 0.000 1.933 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 99 A C 2.286 179.736 177.584 -0.223 0.000 1.175 99 A CA 1.709 53.617 52.037 -0.215 0.000 0.628 99 A CB -1.108 17.661 19.000 -0.385 0.000 0.814 99 A HN 0.494 nan 8.150 nan 0.000 0.444 100 L N -0.829 120.263 121.223 -0.219 0.000 1.994 100 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 100 L C 2.574 179.337 176.870 -0.178 0.000 1.071 100 L CA 1.214 55.958 54.840 -0.160 0.000 0.745 100 L CB -0.604 41.379 42.059 -0.127 0.000 0.892 100 L HN 0.354 nan 8.230 nan 0.000 0.431 101 L N -0.302 120.789 121.223 -0.219 0.000 2.083 101 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 101 L C 2.544 179.252 176.870 -0.270 0.000 1.083 101 L CA 1.527 56.234 54.840 -0.223 0.000 0.752 101 L CB -0.472 41.453 42.059 -0.223 0.000 0.899 101 L HN 0.375 nan 8.230 nan 0.000 0.433 102 S N -1.485 113.984 115.700 -0.386 0.000 2.593 102 S HA 0.004 4.473 4.470 -0.000 0.000 0.217 102 S C 0.526 175.016 174.600 -0.183 0.000 0.966 102 S CA -0.201 57.799 58.200 -0.333 0.000 0.914 102 S CB -0.232 62.667 63.200 -0.502 0.000 0.776 102 S HN 0.464 nan 8.310 nan 0.000 0.523 103 E N 0.181 120.286 120.200 -0.158 0.000 2.297 103 E HA -0.234 4.116 4.350 -0.000 0.000 0.228 103 E C 0.439 177.011 176.600 -0.047 0.000 1.213 103 E CA 0.685 57.028 56.400 -0.096 0.000 0.712 103 E CB -1.302 28.347 29.700 -0.086 0.000 1.202 103 E HN 0.588 nan 8.360 nan 0.000 0.376 104 E N -0.179 120.001 120.200 -0.033 0.000 2.364 104 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 104 E C 0.512 177.153 176.600 0.069 0.000 0.990 104 E CA 1.205 57.624 56.400 0.032 0.000 0.886 104 E CB 0.808 30.552 29.700 0.073 0.000 0.866 104 E HN 0.244 nan 8.360 nan 0.000 0.493 105 T N -1.927 112.658 114.554 0.052 0.000 2.645 105 T HA 0.546 4.896 4.350 -0.000 0.000 0.300 105 T C -1.341 173.380 174.700 0.036 0.000 1.210 105 T CA -0.088 62.061 62.100 0.081 0.000 1.034 105 T CB 0.889 69.863 68.868 0.178 0.000 1.537 105 T HN 0.102 nan 8.240 nan 0.000 0.492 106 T N -0.264 114.321 114.554 0.053 0.000 2.865 106 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 106 T C 1.254 175.981 174.700 0.045 0.000 1.119 106 T CA -0.865 61.252 62.100 0.028 0.000 1.007 106 T CB 0.887 69.773 68.868 0.030 0.000 1.225 106 T HN 0.423 nan 8.240 nan 0.000 0.515 107 L N -0.072 121.166 121.223 0.025 0.000 2.131 107 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 107 L C 3.140 180.046 176.870 0.059 0.000 1.092 107 L CA 1.142 56.003 54.840 0.034 0.000 0.759 107 L CB -0.439 41.622 42.059 0.004 0.000 0.903 107 L HN 0.658 nan 8.230 nan 0.000 0.435 108 R N -0.031 120.502 120.500 0.055 0.000 2.066 108 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 108 R C 2.151 178.499 176.300 0.080 0.000 1.131 108 R CA 1.193 57.332 56.100 0.064 0.000 0.955 108 R CB -0.173 30.161 30.300 0.057 0.000 0.851 108 R HN 0.393 nan 8.270 nan 0.000 0.432 109 E N 0.230 120.479 120.200 0.083 0.000 2.273 109 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 109 E C 1.222 177.893 176.600 0.118 0.000 1.002 109 E CA 0.848 57.303 56.400 0.092 0.000 0.828 109 E CB 0.161 29.918 29.700 0.093 0.000 0.747 109 E HN 0.273 nan 8.360 nan 0.000 0.491 110 Q N -0.877 119.009 119.800 0.144 0.000 2.220 110 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 110 Q C 0.883 177.016 176.000 0.222 0.000 0.865 110 Q CA 0.482 56.403 55.803 0.195 0.000 0.960 110 Q CB 1.188 30.075 28.738 0.248 0.000 1.097 110 Q HN 0.359 nan 8.270 nan 0.000 0.493 111 G N 1.040 109.942 108.800 0.169 0.000 2.160 111 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 111 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 111 G C -0.118 174.895 174.900 0.188 0.000 1.008 111 G CA 0.147 45.356 45.100 0.181 0.000 0.724 111 G HN 0.299 nan 8.290 nan 0.000 0.514 112 L N 0.407 121.702 121.223 0.119 0.000 2.331 112 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 112 L C 1.128 177.999 176.870 0.001 0.000 1.022 112 L CA -0.765 54.085 54.840 0.016 0.000 0.812 112 L CB 1.872 43.924 42.059 -0.012 0.000 1.257 112 L HN 0.203 nan 8.230 nan 0.000 0.435 113 S N 1.746 117.423 115.700 -0.039 0.000 2.560 113 S HA 0.144 4.614 4.470 -0.000 0.000 0.284 113 S C -1.730 172.861 174.600 -0.015 0.000 1.327 113 S CA -0.856 57.331 58.200 -0.021 0.000 1.055 113 S CB 0.765 63.938 63.200 -0.045 0.000 0.868 113 S HN 0.393 nan 8.310 nan 0.000 0.506 114 P HA 0.114 nan 4.420 nan 0.000 0.242 114 P C -0.354 176.948 177.300 0.003 0.000 1.197 114 P CA 0.603 63.712 63.100 0.014 0.000 0.765 114 P CB 0.074 31.799 31.700 0.042 0.000 0.936 115 T N 0.605 115.152 114.554 -0.011 0.000 2.807 115 T HA 0.458 4.808 4.350 -0.000 0.000 0.279 115 T C -0.254 174.383 174.700 -0.106 0.000 0.993 115 T CA -0.508 61.568 62.100 -0.039 0.000 0.970 115 T CB 1.136 69.996 68.868 -0.013 0.000 0.950 115 T HN -0.168 nan 8.240 nan 0.000 0.441 116 L N 3.836 124.997 121.223 -0.103 0.000 2.272 116 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 116 L C 0.590 177.359 176.870 -0.168 0.000 1.045 116 L CA -0.689 54.083 54.840 -0.114 0.000 0.842 116 L CB 0.467 42.486 42.059 -0.066 0.000 1.224 116 L HN 0.411 nan 8.230 nan 0.000 0.430 117 R N 4.418 124.757 120.500 -0.267 0.000 2.309 117 R HA 0.359 4.699 4.340 -0.000 0.000 0.331 117 R C -0.262 175.984 176.300 -0.090 0.000 1.116 117 R CA -0.248 55.641 56.100 -0.352 0.000 0.970 117 R CB 0.263 30.302 30.300 -0.436 0.000 1.024 117 R HN 0.544 nan 8.270 nan 0.000 0.472 118 L N 1.325 122.550 121.223 0.004 0.000 2.482 118 L HA 0.279 4.619 4.340 -0.000 0.000 0.242 118 L C 0.641 177.572 176.870 0.102 0.000 1.210 118 L CA -0.630 54.245 54.840 0.058 0.000 0.819 118 L CB 0.190 42.290 42.059 0.068 0.000 1.203 118 L HN 0.540 nan 8.230 nan 0.000 0.495 119 H N -0.329 118.752 119.070 0.018 0.000 2.533 119 H HA 0.350 4.906 4.556 -0.000 0.000 0.343 119 H C -2.465 172.878 175.328 0.026 0.000 1.160 119 H CA -1.849 54.209 56.048 0.017 0.000 1.218 119 H CB 1.928 31.692 29.762 0.002 0.000 1.566 119 H HN 0.215 nan 8.280 nan 0.000 0.522 120 P HA 0.012 nan 4.420 nan 0.000 0.265 120 P C -2.563 174.821 177.300 0.139 0.000 1.193 120 P CA -0.827 62.245 63.100 -0.046 0.000 0.765 120 P CB 0.139 31.735 31.700 -0.173 0.000 0.823 121 P HA -0.039 nan 4.420 nan 0.000 0.258 121 P C -0.419 176.922 177.300 0.068 0.000 1.187 121 P CA 0.540 63.694 63.100 0.090 0.000 0.767 121 P CB 0.426 32.177 31.700 0.084 0.000 0.770 122 R N 2.808 123.355 120.500 0.079 0.000 2.449 122 R HA 0.323 4.663 4.340 -0.000 0.000 0.296 122 R C 1.572 177.887 176.300 0.025 0.000 1.047 122 R CA 0.730 56.859 56.100 0.048 0.000 1.018 122 R CB -0.329 29.982 30.300 0.018 0.000 0.962 122 R HN 0.811 nan 8.270 nan 0.000 0.428 123 G N 1.552 110.360 108.800 0.013 0.000 2.176 123 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 123 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 123 G C 0.548 175.444 174.900 -0.006 0.000 0.979 123 G CA -0.086 45.017 45.100 0.005 0.000 0.641 123 G HN 1.224 nan 8.290 nan 0.000 0.530 124 G N -0.437 108.348 108.800 -0.025 0.000 2.846 124 G HA2 0.224 4.184 3.960 -0.000 0.000 0.660 124 G HA3 0.224 4.184 3.960 -0.000 0.000 0.660 124 G C -0.034 174.850 174.900 -0.026 0.000 1.464 124 G CA 0.487 45.532 45.100 -0.093 0.000 0.891 124 G HN 2.105 nan 8.290 nan 0.000 0.552 125 H N -1.079 118.013 119.070 0.035 0.000 2.580 125 H HA 0.615 5.171 4.556 -0.000 0.000 0.324 125 H C 0.016 175.366 175.328 0.037 0.000 1.436 125 H CA -0.168 55.904 56.048 0.041 0.000 1.464 125 H CB 1.323 31.115 29.762 0.049 0.000 1.752 125 H HN 0.336 nan 8.280 nan 0.000 0.726 126 D N -0.340 120.223 120.400 0.271 0.000 2.336 126 D HA 0.186 4.826 4.640 -0.000 0.000 0.229 126 D C 0.708 177.102 176.300 0.158 0.000 1.061 126 D CA 1.134 55.226 54.000 0.153 0.000 0.875 126 D CB -0.051 40.791 40.800 0.069 0.000 0.904 126 D HN 0.827 nan 8.370 nan 0.000 0.525 127 G N 0.118 109.084 108.800 0.278 0.000 2.784 127 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 127 G C 0.211 175.101 174.900 -0.018 0.000 1.156 127 G CA -0.378 44.828 45.100 0.177 0.000 0.757 127 G HN 0.271 nan 8.290 nan 0.000 0.642 128 V N -1.894 118.010 119.914 -0.016 0.000 3.099 128 V HA 0.517 4.636 4.120 -0.000 0.000 0.356 128 V C 1.165 177.186 176.094 -0.121 0.000 1.364 128 V CA 0.733 62.974 62.300 -0.098 0.000 1.229 128 V CB 0.007 31.790 31.823 -0.068 0.000 1.227 128 V HN 0.663 nan 8.190 nan 0.000 0.493 129 K N -0.311 119.999 120.400 -0.150 0.000 2.402 129 K HA 0.373 4.693 4.320 -0.000 0.000 0.204 129 K C -0.292 175.922 176.600 -0.643 0.000 1.056 129 K CA -0.130 55.945 56.287 -0.353 0.000 1.069 129 K CB 0.533 32.818 32.500 -0.358 0.000 0.888 129 K HN 0.581 nan 8.250 nan 0.000 0.546 130 H N 0.109 119.137 119.070 -0.071 0.000 2.930 130 H HA 0.256 4.812 4.556 -0.000 0.000 0.371 130 H C -2.724 172.550 175.328 -0.090 0.000 1.169 130 H CA -1.910 54.094 56.048 -0.073 0.000 1.157 130 H CB 2.190 31.918 29.762 -0.056 0.000 1.789 130 H HN -0.127 nan 8.280 nan 0.000 0.547 131 P HA 0.050 nan 4.420 nan 0.000 0.279 131 P C 0.951 178.197 177.300 -0.090 0.000 1.282 131 P CA -0.403 62.668 63.100 -0.048 0.000 0.788 131 P CB 1.532 33.204 31.700 -0.047 0.000 1.139 132 V N 0.613 120.411 119.914 -0.193 0.000 2.407 132 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 132 V C 2.398 178.393 176.094 -0.165 0.000 1.055 132 V CA 1.964 64.109 62.300 -0.259 0.000 1.049 132 V CB -1.259 30.281 31.823 -0.471 0.000 0.662 132 V HN 0.581 nan 8.190 nan 0.000 0.455 133 K N -0.156 120.166 120.400 -0.130 0.000 2.362 133 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 133 K C 1.454 178.007 176.600 -0.079 0.000 1.046 133 K CA 0.938 57.169 56.287 -0.094 0.000 0.952 133 K CB -0.043 32.413 32.500 -0.074 0.000 0.753 133 K HN 0.564 nan 8.250 nan 0.000 0.466 134 E N -0.579 119.576 120.200 -0.076 0.000 2.501 134 E HA 0.077 4.427 4.350 -0.000 0.000 0.200 134 E C 0.491 177.017 176.600 -0.123 0.000 1.016 134 E CA 0.057 56.401 56.400 -0.094 0.000 0.921 134 E CB 0.935 30.593 29.700 -0.069 0.000 1.034 134 E HN 0.420 nan 8.360 nan 0.000 0.468 135 G N 1.024 109.769 108.800 -0.092 0.000 2.175 135 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 135 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 135 G C 0.571 175.447 174.900 -0.041 0.000 0.982 135 G CA -0.164 44.889 45.100 -0.077 0.000 0.641 135 G HN 0.478 nan 8.290 nan 0.000 0.527 136 G N -1.176 107.613 108.800 -0.019 0.000 2.525 136 G HA2 0.507 4.467 3.960 -0.000 0.000 0.287 136 G HA3 0.507 4.467 3.960 -0.000 0.000 0.287 136 G C 0.457 175.333 174.900 -0.041 0.000 1.350 136 G CA 0.623 45.736 45.100 0.021 0.000 1.039 136 G HN 0.426 nan 8.290 nan 0.000 0.513 137 Q N -1.534 118.240 119.800 -0.044 0.000 2.171 137 Q HA 0.339 4.679 4.340 -0.000 0.000 0.218 137 Q C 0.371 176.398 176.000 0.046 0.000 0.822 137 Q CA -0.089 55.707 55.803 -0.012 0.000 0.987 137 Q CB 0.007 28.694 28.738 -0.084 0.000 1.144 137 Q HN 0.414 nan 8.270 nan 0.000 0.494 138 L N -0.438 120.769 121.223 -0.026 0.000 2.399 138 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 138 L C 0.929 177.806 176.870 0.012 0.000 1.089 138 L CA -0.101 54.743 54.840 0.007 0.000 0.802 138 L CB 0.884 42.903 42.059 -0.067 0.000 1.180 138 L HN 0.323 nan 8.230 nan 0.000 0.454 139 G N 1.190 110.046 108.800 0.094 0.000 2.693 139 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 139 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 139 G C -0.519 174.266 174.900 -0.192 0.000 1.354 139 G CA -0.368 44.782 45.100 0.083 0.000 0.873 139 G HN 0.739 nan 8.290 nan 0.000 0.562 140 K N 0.523 120.580 120.400 -0.572 0.000 2.382 140 K HA 0.371 4.691 4.320 -0.000 0.000 0.275 140 K C 0.385 176.702 176.600 -0.472 0.000 1.009 140 K CA 0.001 55.641 56.287 -1.079 0.000 0.970 140 K CB 0.036 32.099 32.500 -0.728 0.000 0.934 140 K HN 0.619 nan 8.250 nan 0.000 0.479 141 H N 1.183 119.901 119.070 -0.587 0.000 2.812 141 H HA 0.172 4.728 4.556 -0.000 0.000 0.355 141 H C -0.745 174.448 175.328 -0.226 0.000 1.207 141 H CA -1.104 54.758 56.048 -0.310 0.000 1.217 141 H CB 1.614 31.235 29.762 -0.235 0.000 1.874 141 H HN 0.619 nan 8.280 nan 0.000 0.581 142 D N -0.333 120.064 120.400 -0.005 0.000 2.387 142 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 142 D C 0.873 177.178 176.300 0.008 0.000 1.141 142 D CA -0.105 53.887 54.000 -0.014 0.000 0.987 142 D CB 1.488 42.279 40.800 -0.016 0.000 1.116 142 D HN 0.414 nan 8.370 nan 0.000 0.491 143 T N 0.047 114.607 114.554 0.009 0.000 2.821 143 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 143 T C 1.535 176.243 174.700 0.013 0.000 1.046 143 T CA 1.053 63.162 62.100 0.015 0.000 1.139 143 T CB 0.002 68.883 68.868 0.020 0.000 0.871 143 T HN 0.461 nan 8.240 nan 0.000 0.454 144 E N 0.314 120.522 120.200 0.013 0.000 2.152 144 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 144 E C 2.346 178.960 176.600 0.023 0.000 0.983 144 E CA 0.836 57.244 56.400 0.013 0.000 0.818 144 E CB -0.262 29.443 29.700 0.008 0.000 0.758 144 E HN 0.507 nan 8.360 nan 0.000 0.467 145 G N 1.572 110.393 108.800 0.036 0.000 2.394 145 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 145 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 145 G C 1.564 176.528 174.900 0.106 0.000 1.176 145 G CA 0.234 45.386 45.100 0.087 0.000 0.786 145 G HN 0.208 nan 8.290 nan 0.000 0.533 146 I N 1.639 122.232 120.570 0.038 0.000 2.226 146 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 146 I C 2.101 178.195 176.117 -0.038 0.000 1.100 146 I CA 1.210 62.464 61.300 -0.076 0.000 1.374 146 I CB -0.576 37.364 38.000 -0.099 0.000 1.057 146 I HN 0.095 nan 8.210 nan 0.000 0.413 147 D N 0.829 121.225 120.400 -0.007 0.000 2.117 147 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 147 D C 1.722 178.025 176.300 0.006 0.000 0.987 147 D CA 1.241 55.240 54.000 -0.001 0.000 0.829 147 D CB -0.281 40.523 40.800 0.006 0.000 0.961 147 D HN 0.298 nan 8.370 nan 0.000 0.460 148 D N -0.085 120.325 120.400 0.017 0.000 2.144 148 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 148 D C 2.049 178.367 176.300 0.029 0.000 0.984 148 D CA 0.320 54.335 54.000 0.025 0.000 0.834 148 D CB -0.243 40.578 40.800 0.035 0.000 0.955 148 D HN 0.142 nan 8.370 nan 0.000 0.465 149 L N 0.219 121.457 121.223 0.025 0.000 2.023 149 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 149 L C 2.099 178.978 176.870 0.015 0.000 1.073 149 L CA 1.294 56.149 54.840 0.025 0.000 0.745 149 L CB -0.552 41.496 42.059 -0.019 0.000 0.900 149 L HN -0.004 nan 8.230 nan 0.000 0.435 150 L N -0.555 120.664 121.223 -0.007 0.000 2.042 150 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 150 L C 2.484 179.358 176.870 0.007 0.000 1.076 150 L CA 1.642 56.481 54.840 -0.003 0.000 0.749 150 L CB -0.606 41.444 42.059 -0.014 0.000 0.893 150 L HN 0.382 nan 8.230 nan 0.000 0.432 151 E N -0.147 120.056 120.200 0.006 0.000 2.152 151 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 151 E C 2.254 178.857 176.600 0.006 0.000 0.983 151 E CA 0.902 57.303 56.400 0.003 0.000 0.818 151 E CB -0.094 29.607 29.700 0.002 0.000 0.758 151 E HN 0.486 nan 8.360 nan 0.000 0.467 152 A N 0.627 123.459 122.820 0.020 0.000 2.014 152 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 152 A C 1.959 179.571 177.584 0.047 0.000 1.163 152 A CA 0.943 52.997 52.037 0.029 0.000 0.652 152 A CB -0.144 18.883 19.000 0.044 0.000 0.808 152 A HN 0.135 nan 8.150 nan 0.000 0.449 153 M N -0.453 119.181 119.600 0.057 0.000 2.371 153 M HA 0.104 4.584 4.480 -0.000 0.000 0.246 153 M C 1.206 177.545 176.300 0.066 0.000 1.103 153 M CA -0.216 55.141 55.300 0.095 0.000 1.010 153 M CB 0.020 32.675 32.600 0.091 0.000 1.457 153 M HN 0.432 nan 8.290 nan 0.000 0.486 154 R N 0.000 120.510 120.500 0.017 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 30.287 30.300 -0.022 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535