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 1xo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVVTDKVYF DITIGDEPVG RVVIGLFGND VPKTVENFKQ LASGENGFGY DATA SEQUENCE KGSIFHRVIR NFMIQGGDFT NFDGTGGKSI YGTRFDDENL KIKHFVGAVS DATA SEQUENCE MANAGPNSNG SQFFVTTAPT PWLDGRHVVF GKVVEGMDVV KKVENTKTGL DATA SEQUENCE NDKPKKAVKI NDCGVL 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 0.000 176.100 176.300 -0.334 0.000 1.140 1 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 P HA 0.319 nan 4.420 nan 0.000 0.271 2 P C -1.026 176.025 177.300 -0.414 0.000 1.216 2 P CA -0.568 62.136 63.100 -0.660 0.000 0.776 2 P CB 0.477 31.295 31.700 -1.469 0.000 0.881 3 V N 3.144 122.965 119.914 -0.156 0.000 2.614 3 V HA 0.054 4.174 4.120 0.000 0.000 0.291 3 V C 0.489 176.700 176.094 0.194 0.000 1.049 3 V CA -0.409 61.896 62.300 0.008 0.000 1.038 3 V CB 1.326 33.155 31.823 0.010 0.000 0.980 3 V HN 0.275 nan 8.190 nan 0.000 0.481 4 V N 4.992 125.026 119.914 0.200 0.000 2.498 4 V HA 0.276 4.396 4.120 0.000 0.000 0.279 4 V C 1.092 177.262 176.094 0.126 0.000 1.048 4 V CA 0.571 63.004 62.300 0.222 0.000 0.967 4 V CB 1.381 33.292 31.823 0.146 0.000 0.988 4 V HN 1.134 nan 8.190 nan 0.000 0.473 5 T N -0.407 114.218 114.554 0.117 0.000 2.975 5 T HA 0.351 4.701 4.350 0.000 0.000 0.261 5 T C -0.016 174.721 174.700 0.061 0.000 0.984 5 T CA -0.145 62.004 62.100 0.082 0.000 0.911 5 T CB 0.240 69.163 68.868 0.093 0.000 1.127 5 T HN 0.640 nan 8.240 nan 0.000 0.514 6 D N -0.270 120.163 120.400 0.054 0.000 2.622 6 D HA 0.558 5.198 4.640 0.000 0.000 0.255 6 D C -1.477 174.840 176.300 0.029 0.000 1.246 6 D CA -0.829 53.197 54.000 0.044 0.000 0.795 6 D CB 1.787 42.621 40.800 0.056 0.000 1.369 6 D HN 0.031 nan 8.370 nan 0.000 0.425 7 K N 0.455 120.873 120.400 0.030 0.000 2.464 7 K HA 0.748 5.068 4.320 0.000 0.000 0.253 7 K C -1.587 175.027 176.600 0.025 0.000 0.933 7 K CA -0.922 55.375 56.287 0.017 0.000 0.801 7 K CB 2.897 35.409 32.500 0.020 0.000 1.271 7 K HN 0.102 nan 8.250 nan 0.000 0.430 8 V N 2.877 122.784 119.914 -0.012 0.000 2.604 8 V HA 0.404 4.524 4.120 0.000 0.000 0.305 8 V C -1.122 174.878 176.094 -0.156 0.000 1.043 8 V CA -0.843 61.397 62.300 -0.101 0.000 0.888 8 V CB 1.237 32.957 31.823 -0.171 0.000 0.995 8 V HN 0.727 nan 8.190 nan 0.000 0.429 9 Y N 2.924 123.132 120.300 -0.153 0.000 2.457 9 Y HA 0.878 5.429 4.550 0.000 0.000 0.333 9 Y C -1.454 174.452 175.900 0.009 0.000 1.119 9 Y CA -1.745 56.291 58.100 -0.108 0.000 1.143 9 Y CB 1.243 39.704 38.460 0.000 0.000 1.230 9 Y HN 0.362 nan 8.280 nan 0.000 0.469 10 F N 2.289 122.357 119.950 0.196 0.000 2.507 10 F HA 0.318 4.845 4.527 0.000 0.000 0.328 10 F C -0.842 175.111 175.800 0.256 0.000 1.136 10 F CA -1.805 56.291 58.000 0.161 0.000 0.930 10 F CB 1.621 40.733 39.000 0.187 0.000 1.166 10 F HN 0.562 nan 8.300 nan 0.000 0.436 11 D N 4.821 125.496 120.400 0.458 0.000 2.317 11 D HA 0.374 5.014 4.640 0.000 0.000 0.234 11 D C -0.057 176.381 176.300 0.230 0.000 1.112 11 D CA 0.154 54.336 54.000 0.303 0.000 0.840 11 D CB 1.952 42.905 40.800 0.256 0.000 1.078 11 D HN 0.333 nan 8.370 nan 0.000 0.486 12 I N 1.604 122.292 120.570 0.197 0.000 2.412 12 I HA 0.165 4.336 4.170 0.000 0.000 0.296 12 I C 0.707 176.894 176.117 0.117 0.000 0.987 12 I CA -0.383 61.017 61.300 0.167 0.000 1.180 12 I CB 1.762 39.867 38.000 0.175 0.000 1.340 12 I HN 0.239 nan 8.210 nan 0.000 0.455 13 T N 4.299 118.918 114.554 0.108 0.000 2.888 13 T HA 0.720 5.070 4.350 0.000 0.000 0.284 13 T C -0.470 174.275 174.700 0.076 0.000 1.017 13 T CA -0.688 61.461 62.100 0.081 0.000 1.022 13 T CB 1.563 70.474 68.868 0.071 0.000 1.013 13 T HN 0.298 nan 8.240 nan 0.000 0.465 14 I N 1.824 122.428 120.570 0.057 0.000 2.382 14 I HA 0.517 4.687 4.170 0.000 0.000 0.286 14 I C 1.103 177.244 176.117 0.041 0.000 1.002 14 I CA -0.653 60.677 61.300 0.049 0.000 1.135 14 I CB 1.352 39.374 38.000 0.036 0.000 1.288 14 I HN 1.136 nan 8.210 nan 0.000 0.448 15 G N 4.437 113.262 108.800 0.041 0.000 2.323 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 15 G C 0.372 175.291 174.900 0.032 0.000 1.040 15 G CA 0.435 45.555 45.100 0.033 0.000 0.942 15 G HN 0.859 nan 8.290 nan 0.000 0.506 16 D N -1.361 119.062 120.400 0.039 0.000 3.046 16 D HA -0.176 4.464 4.640 0.000 0.000 0.210 16 D C 0.566 176.888 176.300 0.036 0.000 1.124 16 D CA 1.984 56.007 54.000 0.038 0.000 0.986 16 D CB -0.826 39.992 40.800 0.030 0.000 1.118 16 D HN 1.033 nan 8.370 nan 0.000 0.416 17 E N 1.178 121.399 120.200 0.036 0.000 2.227 17 E HA 0.376 4.727 4.350 0.000 0.000 0.282 17 E C -2.659 173.966 176.600 0.041 0.000 1.015 17 E CA -1.852 54.569 56.400 0.034 0.000 0.823 17 E CB 1.428 31.145 29.700 0.028 0.000 1.081 17 E HN -0.149 nan 8.360 nan 0.000 0.396 18 P HA -0.031 nan 4.420 nan 0.000 0.271 18 P C 0.296 177.623 177.300 0.045 0.000 1.226 18 P CA -0.029 63.100 63.100 0.050 0.000 0.765 18 P CB 0.997 32.725 31.700 0.046 0.000 0.835 19 V N 0.345 120.290 119.914 0.052 0.000 3.477 19 V HA 0.654 4.774 4.120 0.000 0.000 0.297 19 V C 0.572 176.695 176.094 0.048 0.000 1.433 19 V CA 0.410 62.736 62.300 0.043 0.000 1.052 19 V CB -0.387 31.457 31.823 0.035 0.000 0.895 19 V HN 0.793 nan 8.190 nan 0.000 0.438 20 G N 0.744 109.582 108.800 0.064 0.000 2.354 20 G HA2 0.147 4.107 3.960 0.000 0.000 0.582 20 G HA3 0.147 4.107 3.960 0.000 0.000 0.582 20 G C -0.957 174.004 174.900 0.102 0.000 1.316 20 G CA -0.447 44.694 45.100 0.068 0.000 0.995 20 G HN 0.636 nan 8.290 nan 0.000 0.573 21 R N -0.546 120.014 120.500 0.100 0.000 2.445 21 R HA 0.711 5.052 4.340 0.000 0.000 0.308 21 R C -0.661 175.718 176.300 0.133 0.000 0.961 21 R CA -0.672 55.514 56.100 0.143 0.000 0.862 21 R CB 1.763 32.126 30.300 0.105 0.000 1.144 21 R HN 0.560 nan 8.270 nan 0.000 0.447 22 V N 4.867 124.892 119.914 0.185 0.000 2.483 22 V HA 0.402 4.522 4.120 0.000 0.000 0.295 22 V C -0.471 175.670 176.094 0.079 0.000 1.035 22 V CA -0.726 61.654 62.300 0.133 0.000 0.896 22 V CB 1.809 33.749 31.823 0.196 0.000 0.986 22 V HN 0.528 nan 8.190 nan 0.000 0.447 23 V N 6.214 126.144 119.914 0.026 0.000 2.409 23 V HA 0.513 4.633 4.120 0.000 0.000 0.291 23 V C -0.272 175.783 176.094 -0.065 0.000 1.020 23 V CA -0.379 61.916 62.300 -0.009 0.000 0.848 23 V CB 1.662 33.497 31.823 0.020 0.000 0.990 23 V HN 0.670 nan 8.190 nan 0.000 0.430 24 I N 3.669 124.159 120.570 -0.133 0.000 2.377 24 I HA 0.595 4.765 4.170 0.000 0.000 0.293 24 I C 0.874 176.901 176.117 -0.150 0.000 0.987 24 I CA -0.207 60.990 61.300 -0.171 0.000 1.185 24 I CB 1.818 39.670 38.000 -0.247 0.000 1.341 24 I HN 0.714 nan 8.210 nan 0.000 0.455 25 G N 6.920 115.614 108.800 -0.177 0.000 2.356 25 G HA2 0.662 4.622 3.960 0.000 0.000 0.298 25 G HA3 0.662 4.622 3.960 0.000 0.000 0.298 25 G C -0.803 173.885 174.900 -0.353 0.000 1.145 25 G CA -0.402 44.605 45.100 -0.155 0.000 0.850 25 G HN 0.418 nan 8.290 nan 0.000 0.487 26 L N 1.004 122.094 121.223 -0.223 0.000 2.342 26 L HA 0.454 4.795 4.340 0.000 0.000 0.271 26 L C -0.412 176.427 176.870 -0.053 0.000 1.008 26 L CA -0.768 53.912 54.840 -0.267 0.000 0.818 26 L CB 2.357 44.404 42.059 -0.021 0.000 1.296 26 L HN 0.540 nan 8.230 nan 0.000 0.427 27 F N 1.112 121.100 119.950 0.063 0.000 2.611 27 F HA 0.193 4.721 4.527 0.000 0.000 0.321 27 F C 1.534 177.376 175.800 0.071 0.000 1.208 27 F CA -0.642 57.390 58.000 0.053 0.000 1.249 27 F CB 0.594 39.623 39.000 0.048 0.000 1.514 27 F HN 0.742 nan 8.300 nan 0.000 0.561 28 G N 0.328 109.265 108.800 0.228 0.000 2.625 28 G HA2 -0.207 3.754 3.960 0.000 0.000 0.214 28 G HA3 -0.207 3.754 3.960 0.000 0.000 0.214 28 G C 1.418 176.393 174.900 0.125 0.000 1.132 28 G CA 0.380 45.575 45.100 0.157 0.000 0.782 28 G HN 0.313 nan 8.290 nan 0.000 0.538 29 N N 0.670 119.443 118.700 0.122 0.000 2.395 29 N HA 0.023 4.764 4.740 0.000 0.000 0.175 29 N C 1.248 176.803 175.510 0.075 0.000 1.029 29 N CA 0.845 53.942 53.050 0.078 0.000 0.897 29 N CB 0.127 38.645 38.487 0.051 0.000 0.991 29 N HN 0.344 nan 8.380 nan 0.000 0.441 30 D N -0.770 119.692 120.400 0.104 0.000 2.262 30 D HA 0.017 4.657 4.640 0.000 0.000 0.212 30 D C 0.347 176.719 176.300 0.119 0.000 0.964 30 D CA 0.553 54.606 54.000 0.089 0.000 0.875 30 D CB 0.683 41.531 40.800 0.080 0.000 0.996 30 D HN 0.062 nan 8.370 nan 0.000 0.497 31 V N -1.481 118.535 119.914 0.169 0.000 2.462 31 V HA 0.333 4.453 4.120 0.000 0.000 0.257 31 V C -2.257 173.930 176.094 0.155 0.000 0.944 31 V CA -1.245 61.156 62.300 0.168 0.000 0.903 31 V CB 1.073 33.029 31.823 0.221 0.000 1.128 31 V HN -0.116 nan 8.190 nan 0.000 0.486 32 P HA -0.100 nan 4.420 nan 0.000 0.218 32 P C 1.291 178.648 177.300 0.095 0.000 1.149 32 P CA 1.417 64.575 63.100 0.098 0.000 0.817 32 P CB 0.487 32.228 31.700 0.069 0.000 0.785 33 K N -0.538 119.913 120.400 0.085 0.000 2.062 33 K HA -0.017 4.303 4.320 0.000 0.000 0.205 33 K C 2.188 178.870 176.600 0.138 0.000 1.051 33 K CA 1.526 57.854 56.287 0.068 0.000 0.941 33 K CB -0.843 31.614 32.500 -0.071 0.000 0.719 33 K HN 0.100 nan 8.250 nan 0.000 0.440 34 T N 1.229 115.906 114.554 0.204 0.000 2.788 34 T HA -0.089 4.261 4.350 0.000 0.000 0.268 34 T C 2.059 176.765 174.700 0.010 0.000 1.044 34 T CA 0.992 63.213 62.100 0.203 0.000 1.139 34 T CB -0.128 68.835 68.868 0.158 0.000 0.867 34 T HN -0.056 nan 8.240 nan 0.000 0.454 35 V N 1.240 121.201 119.914 0.078 0.000 2.379 35 V HA -0.124 3.996 4.120 0.000 0.000 0.245 35 V C 2.547 178.704 176.094 0.106 0.000 1.044 35 V CA 1.665 64.034 62.300 0.115 0.000 1.036 35 V CB -0.509 31.402 31.823 0.147 0.000 0.664 35 V HN 0.526 nan 8.190 nan 0.000 0.453 36 E N 0.702 120.946 120.200 0.074 0.000 2.058 36 E HA -0.331 4.019 4.350 0.000 0.000 0.194 36 E C 2.061 178.623 176.600 -0.065 0.000 0.997 36 E CA 1.938 58.351 56.400 0.023 0.000 0.801 36 E CB -0.210 29.523 29.700 0.056 0.000 0.746 36 E HN 0.651 nan 8.360 nan 0.000 0.450 37 N N -0.400 118.237 118.700 -0.104 0.000 2.061 37 N HA -0.231 4.509 4.740 0.000 0.000 0.193 37 N C 1.642 177.116 175.510 -0.061 0.000 1.030 37 N CA 1.735 54.652 53.050 -0.222 0.000 0.856 37 N CB -0.433 37.910 38.487 -0.239 0.000 1.023 37 N HN 0.230 nan 8.380 nan 0.000 0.424 38 F N 0.982 120.859 119.950 -0.121 0.000 2.186 38 F HA 0.080 4.607 4.527 0.000 0.000 0.299 38 F C 2.011 177.810 175.800 -0.003 0.000 1.090 38 F CA 1.178 59.173 58.000 -0.007 0.000 1.307 38 F CB -0.112 38.875 39.000 -0.023 0.000 1.019 38 F HN 0.000 nan 8.300 nan 0.000 0.489 39 K N -0.230 120.208 120.400 0.063 0.000 2.057 39 K HA -0.201 4.119 4.320 0.000 0.000 0.207 39 K C 2.089 178.582 176.600 -0.177 0.000 1.049 39 K CA 1.808 58.060 56.287 -0.057 0.000 0.931 39 K CB -0.263 32.234 32.500 -0.006 0.000 0.714 39 K HN 0.415 nan 8.250 nan 0.000 0.440 40 Q N 0.356 120.032 119.800 -0.206 0.000 2.172 40 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 40 Q C 2.131 177.893 176.000 -0.396 0.000 0.964 40 Q CA 0.813 56.447 55.803 -0.282 0.000 0.855 40 Q CB 0.081 28.642 28.738 -0.295 0.000 0.918 40 Q HN 0.311 nan 8.270 nan 0.000 0.444 41 L N -0.041 120.905 121.223 -0.462 0.000 2.156 41 L HA -0.103 4.237 4.340 0.000 0.000 0.208 41 L C 2.409 178.902 176.870 -0.628 0.000 1.095 41 L CA 0.782 55.192 54.840 -0.716 0.000 0.770 41 L CB -0.437 40.965 42.059 -1.095 0.000 0.914 41 L HN 0.173 nan 8.230 nan 0.000 0.439 42 A N -0.054 122.526 122.820 -0.400 0.000 1.968 42 A HA -0.169 4.151 4.320 0.000 0.000 0.217 42 A C 2.486 179.934 177.584 -0.227 0.000 1.169 42 A CA 1.667 53.589 52.037 -0.191 0.000 0.638 42 A CB -0.495 18.366 19.000 -0.233 0.000 0.812 42 A HN 0.483 nan 8.150 nan 0.000 0.446 43 S N -1.551 114.001 115.700 -0.247 0.000 2.489 43 S HA 0.301 4.771 4.470 0.000 0.000 0.228 43 S C 1.577 176.037 174.600 -0.234 0.000 0.995 43 S CA 1.207 59.283 58.200 -0.207 0.000 0.934 43 S CB -0.550 62.544 63.200 -0.177 0.000 0.771 43 S HN 1.908 nan 8.310 nan 0.000 0.522 44 G N 2.389 110.994 108.800 -0.326 0.000 2.166 44 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 44 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 44 G C 0.505 175.169 174.900 -0.393 0.000 0.986 44 G CA 0.530 45.401 45.100 -0.382 0.000 0.683 44 G HN 0.830 nan 8.290 nan 0.000 0.527 45 E N -0.399 119.595 120.200 -0.343 0.000 2.515 45 E HA -0.025 4.325 4.350 0.000 0.000 0.201 45 E C 1.249 177.634 176.600 -0.359 0.000 1.071 45 E CA 0.974 57.207 56.400 -0.279 0.000 0.880 45 E CB -0.320 29.252 29.700 -0.214 0.000 0.828 45 E HN 0.632 nan 8.360 nan 0.000 0.540 46 N N 0.018 118.383 118.700 -0.559 0.000 2.205 46 N HA 0.178 4.918 4.740 0.000 0.000 0.201 46 N C 0.785 175.914 175.510 -0.636 0.000 1.128 46 N CA 0.358 53.026 53.050 -0.636 0.000 0.867 46 N CB 1.471 39.417 38.487 -0.901 0.000 0.996 46 N HN 0.303 nan 8.380 nan 0.000 0.503 47 G N 0.293 108.781 108.800 -0.519 0.000 2.179 47 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 47 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 47 G C -0.154 174.657 174.900 -0.147 0.000 0.990 47 G CA 0.132 45.090 45.100 -0.235 0.000 0.646 47 G HN 0.357 nan 8.290 nan 0.000 0.517 48 F N -1.674 118.114 119.950 -0.270 0.000 2.645 48 F HA 0.880 5.407 4.527 0.000 0.000 0.310 48 F C 0.396 175.757 175.800 -0.733 0.000 1.102 48 F CA -0.636 57.096 58.000 -0.447 0.000 0.952 48 F CB 1.198 39.983 39.000 -0.358 0.000 1.326 48 F HN 1.161 nan 8.300 nan 0.000 0.456 49 G N 0.237 108.487 108.800 -0.916 0.000 2.344 49 G HA2 0.077 4.038 3.960 0.000 0.000 0.282 49 G HA3 0.077 4.038 3.960 0.000 0.000 0.282 49 G C -1.077 173.426 174.900 -0.662 0.000 1.281 49 G CA -0.580 43.911 45.100 -1.015 0.000 0.877 49 G HN 0.772 nan 8.290 nan 0.000 0.494 50 Y N 0.639 120.765 120.300 -0.289 0.000 2.516 50 Y HA 0.190 4.741 4.550 0.001 0.000 0.291 50 Y C 1.894 177.705 175.900 -0.149 0.000 1.131 50 Y CA 0.766 58.775 58.100 -0.152 0.000 1.281 50 Y CB 0.340 38.705 38.460 -0.160 0.000 1.013 50 Y HN 0.249 nan 8.280 nan 0.000 0.554 51 K N 0.650 121.050 120.400 0.001 0.000 2.416 51 K HA 0.194 4.514 4.320 0.000 0.000 0.283 51 K C 1.003 177.630 176.600 0.045 0.000 1.037 51 K CA 0.982 57.273 56.287 0.007 0.000 0.995 51 K CB 0.297 32.786 32.500 -0.019 0.000 0.938 51 K HN 0.410 nan 8.250 nan 0.000 0.475 52 G N 2.233 111.073 108.800 0.067 0.000 2.213 52 G HA2 -0.313 3.648 3.960 0.000 0.000 0.236 52 G HA3 -0.313 3.648 3.960 0.000 0.000 0.236 52 G C 0.080 175.105 174.900 0.209 0.000 0.991 52 G CA 0.325 45.502 45.100 0.128 0.000 0.629 52 G HN 0.859 nan 8.290 nan 0.000 0.517 53 S N 0.378 116.162 115.700 0.140 0.000 2.645 53 S HA 0.760 5.230 4.470 0.000 0.000 0.266 53 S C 0.500 175.117 174.600 0.028 0.000 1.258 53 S CA -0.060 58.209 58.200 0.116 0.000 0.990 53 S CB 1.584 64.784 63.200 -0.000 0.000 0.967 53 S HN 1.595 nan 8.310 nan 0.000 0.556 54 I N -2.766 117.818 120.570 0.024 0.000 2.797 54 I HA 0.640 4.811 4.170 0.000 0.000 0.307 54 I C -1.309 174.694 176.117 -0.191 0.000 1.033 54 I CA -1.443 59.870 61.300 0.022 0.000 1.071 54 I CB 1.299 39.412 38.000 0.188 0.000 1.255 54 I HN 0.510 nan 8.210 nan 0.000 0.445 55 F N 3.227 123.150 119.950 -0.046 0.000 2.423 55 F HA 0.236 4.763 4.527 0.001 0.000 0.356 55 F C 1.300 177.011 175.800 -0.149 0.000 1.170 55 F CA -0.102 57.804 58.000 -0.155 0.000 1.163 55 F CB 0.053 38.964 39.000 -0.148 0.000 1.318 55 F HN 0.626 nan 8.300 nan 0.000 0.569 56 H N 0.631 119.717 119.070 0.028 0.000 2.529 56 H HA 0.109 4.666 4.556 0.001 0.000 0.277 56 H C 0.662 176.001 175.328 0.018 0.000 0.999 56 H CA 0.324 56.388 56.048 0.027 0.000 1.256 56 H CB 0.254 30.018 29.762 0.003 0.000 1.402 56 H HN 0.427 nan 8.280 nan 0.000 0.566 57 R N 0.814 121.041 120.500 -0.456 0.000 2.515 57 R HA 0.526 4.866 4.340 0.000 0.000 0.291 57 R C -2.227 173.954 176.300 -0.198 0.000 1.046 57 R CA -0.731 55.220 56.100 -0.248 0.000 0.914 57 R CB 1.847 31.993 30.300 -0.257 0.000 1.191 57 R HN 0.138 nan 8.270 nan 0.000 0.435 58 V N 6.679 126.519 119.914 -0.122 0.000 2.577 58 V HA 0.512 4.632 4.120 0.000 0.000 0.303 58 V C -0.478 175.560 176.094 -0.094 0.000 1.042 58 V CA -0.633 61.600 62.300 -0.113 0.000 0.872 58 V CB 2.063 33.841 31.823 -0.074 0.000 0.998 58 V HN 0.664 nan 8.190 nan 0.000 0.423 59 I N 4.298 124.800 120.570 -0.113 0.000 2.439 59 I HA 0.504 4.674 4.170 0.000 0.000 0.285 59 I C 0.286 176.427 176.117 0.040 0.000 1.021 59 I CA -0.635 60.644 61.300 -0.035 0.000 1.091 59 I CB 1.685 39.652 38.000 -0.055 0.000 1.242 59 I HN 0.561 nan 8.210 nan 0.000 0.439 60 R N 5.907 126.437 120.500 0.050 0.000 2.585 60 R HA -0.005 4.335 4.340 0.000 0.000 0.275 60 R C 0.624 176.990 176.300 0.110 0.000 1.018 60 R CA 0.605 56.740 56.100 0.059 0.000 1.072 60 R CB 0.171 30.496 30.300 0.041 0.000 0.953 60 R HN 0.739 nan 8.270 nan 0.000 0.419 61 N N 2.146 120.908 118.700 0.104 0.000 2.714 61 N HA -0.259 4.481 4.740 0.000 0.000 0.250 61 N C -0.748 174.901 175.510 0.232 0.000 1.117 61 N CA 1.370 54.499 53.050 0.132 0.000 0.719 61 N CB -0.454 38.089 38.487 0.094 0.000 1.081 61 N HN 0.553 nan 8.380 nan 0.000 0.557 62 F N -0.156 119.815 119.950 0.035 0.000 1.835 62 F HA 0.375 4.902 4.527 0.000 0.000 0.231 62 F C -0.282 175.539 175.800 0.034 0.000 1.216 62 F CA 1.048 59.080 58.000 0.053 0.000 1.310 62 F CB -0.040 38.996 39.000 0.061 0.000 1.827 62 F HN -0.009 nan 8.300 nan 0.000 0.352 63 M N 1.867 121.470 119.600 0.006 0.000 2.732 63 M HA 0.490 4.970 4.480 0.000 0.000 0.272 63 M C -1.728 174.483 176.300 -0.149 0.000 1.203 63 M CA -0.984 54.258 55.300 -0.097 0.000 0.841 63 M CB 1.662 34.095 32.600 -0.278 0.000 1.685 63 M HN 0.195 nan 8.290 nan 0.000 0.492 64 I N -0.744 119.780 120.570 -0.076 0.000 2.474 64 I HA 0.822 4.992 4.170 0.000 0.000 0.294 64 I C -1.258 174.876 176.117 0.029 0.000 1.005 64 I CA -0.584 60.655 61.300 -0.103 0.000 1.113 64 I CB 1.986 39.805 38.000 -0.302 0.000 1.289 64 I HN 0.967 nan 8.210 nan 0.000 0.436 65 Q N 4.312 124.102 119.800 -0.018 0.000 2.340 65 Q HA 0.770 5.110 4.340 0.000 0.000 0.268 65 Q C -0.933 174.850 176.000 -0.362 0.000 1.031 65 Q CA -0.586 55.124 55.803 -0.155 0.000 0.804 65 Q CB 2.392 30.974 28.738 -0.259 0.000 1.286 65 Q HN 1.080 nan 8.270 nan 0.000 0.448 66 G N 0.148 108.527 108.800 -0.702 0.000 2.947 66 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 66 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 66 G C 0.188 174.664 174.900 -0.707 0.000 1.243 66 G CA -0.192 44.375 45.100 -0.889 0.000 0.802 66 G HN 1.201 nan 8.290 nan 0.000 0.560 67 G N -0.722 107.806 108.800 -0.454 0.000 2.175 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 67 G C 0.239 175.205 174.900 0.111 0.000 0.982 67 G CA 0.726 45.918 45.100 0.154 0.000 0.641 67 G HN 0.889 nan 8.290 nan 0.000 0.527 68 D N 1.058 121.385 120.400 -0.122 0.000 2.551 68 D HA 0.385 5.026 4.640 0.000 0.000 0.223 68 D C 1.546 177.480 176.300 -0.610 0.000 1.144 68 D CA -0.778 53.009 54.000 -0.355 0.000 1.025 68 D CB -0.858 39.723 40.800 -0.366 0.000 1.085 68 D HN 0.378 nan 8.370 nan 0.000 0.506 69 F N 0.503 120.208 119.950 -0.409 0.000 2.811 69 F HA 0.125 4.652 4.527 -0.000 0.000 0.301 69 F C 1.724 177.164 175.800 -0.601 0.000 1.151 69 F CA 0.331 57.941 58.000 -0.650 0.000 1.412 69 F CB -0.697 38.172 39.000 -0.218 0.000 1.113 69 F HN 0.111 nan 8.300 nan 0.000 0.579 70 T N -3.041 111.182 114.554 -0.550 0.000 3.045 70 T HA 0.135 4.485 4.350 0.000 0.000 0.239 70 T C 1.354 176.054 174.700 0.000 0.000 1.008 70 T CA 0.584 62.575 62.100 -0.181 0.000 1.143 70 T CB -0.302 68.425 68.868 -0.235 0.000 0.894 70 T HN 0.192 nan 8.240 nan 0.000 0.451 71 N N 0.006 118.639 118.700 -0.112 0.000 2.210 71 N HA 0.293 5.033 4.740 0.000 0.000 0.203 71 N C -0.344 175.299 175.510 0.221 0.000 1.175 71 N CA -0.260 52.840 53.050 0.084 0.000 0.894 71 N CB 0.120 38.576 38.487 -0.052 0.000 1.041 71 N HN 0.357 nan 8.380 nan 0.000 0.506 72 F N 0.735 120.614 119.950 -0.118 0.000 3.084 72 F HA -0.244 4.283 4.527 0.000 0.000 0.286 72 F C 0.308 176.009 175.800 -0.166 0.000 0.855 72 F CA 0.949 58.895 58.000 -0.089 0.000 1.091 72 F CB -2.000 36.986 39.000 -0.022 0.000 1.177 72 F HN 0.192 nan 8.300 nan 0.000 0.542 73 D N -2.159 118.092 120.400 -0.247 0.000 2.497 73 D HA 0.388 5.028 4.640 0.000 0.000 0.256 73 D C 1.514 177.440 176.300 -0.623 0.000 1.273 73 D CA 0.727 54.536 54.000 -0.318 0.000 0.812 73 D CB 0.168 40.910 40.800 -0.097 0.000 1.190 73 D HN 0.543 nan 8.370 nan 0.000 0.524 74 G N 0.412 108.644 108.800 -0.946 0.000 2.175 74 G HA2 -0.333 3.627 3.960 0.000 0.000 0.244 74 G HA3 -0.333 3.627 3.960 0.000 0.000 0.244 74 G C 1.157 175.921 174.900 -0.226 0.000 0.982 74 G CA 0.879 45.638 45.100 -0.570 0.000 0.641 74 G HN 0.709 nan 8.290 nan 0.000 0.527 75 T N -1.745 112.685 114.554 -0.206 0.000 3.065 75 T HA 0.544 4.894 4.350 0.000 0.000 0.252 75 T C 1.470 176.091 174.700 -0.132 0.000 1.099 75 T CA 1.326 63.351 62.100 -0.126 0.000 1.063 75 T CB 0.822 69.635 68.868 -0.093 0.000 0.948 75 T HN 1.354 nan 8.240 nan 0.000 0.506 76 G N -0.072 108.615 108.800 -0.189 0.000 3.135 76 G HA2 0.630 4.590 3.960 0.000 0.000 0.159 76 G HA3 0.630 4.590 3.960 0.000 0.000 0.159 76 G C 0.281 175.008 174.900 -0.288 0.000 1.244 76 G CA -0.380 44.585 45.100 -0.225 0.000 0.965 76 G HN 1.049 nan 8.290 nan 0.000 0.599 77 G N -1.072 107.444 108.800 -0.474 0.000 2.781 77 G HA2 0.371 4.332 3.960 0.000 0.000 0.683 77 G HA3 0.371 4.332 3.960 0.000 0.000 0.683 77 G C -0.460 174.178 174.900 -0.437 0.000 1.390 77 G CA 0.303 44.969 45.100 -0.723 0.000 0.850 77 G HN 1.476 nan 8.290 nan 0.000 0.557 78 K N -1.545 118.627 120.400 -0.379 0.000 2.568 78 K HA 0.775 5.095 4.320 0.000 0.000 0.273 78 K C 0.024 176.700 176.600 0.126 0.000 0.951 78 K CA -0.341 55.889 56.287 -0.095 0.000 0.854 78 K CB 1.451 33.844 32.500 -0.178 0.000 1.424 78 K HN 1.574 nan 8.250 nan 0.000 0.427 79 S N 0.673 116.477 115.700 0.173 0.000 2.669 79 S HA 0.262 4.732 4.470 0.000 0.000 0.270 79 S C 1.430 176.073 174.600 0.072 0.000 1.225 79 S CA -0.682 57.624 58.200 0.176 0.000 0.991 79 S CB 0.295 63.668 63.200 0.288 0.000 0.987 79 S HN 0.840 nan 8.310 nan 0.000 0.552 80 I N -1.892 118.574 120.570 -0.175 0.000 2.916 80 I HA 0.018 4.188 4.170 0.000 0.000 0.267 80 I C 0.535 176.440 176.117 -0.353 0.000 1.263 80 I CA 0.894 62.040 61.300 -0.257 0.000 1.471 80 I CB -0.529 37.149 38.000 -0.537 0.000 1.089 80 I HN 0.607 nan 8.210 nan 0.000 0.468 81 Y N 2.290 122.560 120.300 -0.051 0.000 2.485 81 Y HA 0.622 5.172 4.550 0.000 0.000 0.260 81 Y C 1.234 177.150 175.900 0.027 0.000 1.173 81 Y CA -0.191 57.879 58.100 -0.051 0.000 1.252 81 Y CB -0.117 38.261 38.460 -0.136 0.000 1.123 81 Y HN 0.366 nan 8.280 nan 0.000 0.524 82 G N -1.073 107.817 108.800 0.151 0.000 2.354 82 G HA2 -0.157 3.804 3.960 0.000 0.000 0.582 82 G HA3 -0.157 3.804 3.960 0.000 0.000 0.582 82 G C 0.426 175.398 174.900 0.120 0.000 1.316 82 G CA -0.327 44.847 45.100 0.124 0.000 0.995 82 G HN -0.076 nan 8.290 nan 0.000 0.573 83 T N 0.253 114.851 114.554 0.074 0.000 2.665 83 T HA -0.027 4.324 4.350 0.000 0.000 0.268 83 T C 1.266 176.034 174.700 0.112 0.000 1.035 83 T CA 2.193 64.320 62.100 0.045 0.000 1.151 83 T CB -0.209 68.669 68.868 0.017 0.000 0.862 83 T HN 0.579 nan 8.240 nan 0.000 0.438 84 R N -0.493 120.101 120.500 0.157 0.000 2.808 84 R HA 0.590 4.930 4.340 0.000 0.000 0.272 84 R C -1.346 175.151 176.300 0.329 0.000 0.995 84 R CA -0.867 55.349 56.100 0.193 0.000 0.917 84 R CB 1.802 32.144 30.300 0.071 0.000 1.217 84 R HN 0.264 nan 8.270 nan 0.000 0.471 85 F N -1.865 118.140 119.950 0.092 0.000 2.650 85 F HA 0.578 5.105 4.527 0.000 0.000 0.320 85 F C -0.873 174.948 175.800 0.034 0.000 1.091 85 F CA -1.495 56.545 58.000 0.066 0.000 0.962 85 F CB 0.799 39.859 39.000 0.100 0.000 1.363 85 F HN 0.208 nan 8.300 nan 0.000 0.482 86 D N 0.752 121.202 120.400 0.083 0.000 2.357 86 D HA 0.140 4.780 4.640 0.000 0.000 0.242 86 D C -0.762 175.472 176.300 -0.110 0.000 1.153 86 D CA 0.147 54.130 54.000 -0.027 0.000 0.918 86 D CB 0.493 41.311 40.800 0.030 0.000 1.181 86 D HN 0.410 nan 8.370 nan 0.000 0.435 87 D N 1.123 121.466 120.400 -0.095 0.000 2.382 87 D HA -0.045 4.596 4.640 0.000 0.000 0.259 87 D C 1.016 177.318 176.300 0.003 0.000 1.224 87 D CA 0.258 54.216 54.000 -0.070 0.000 0.894 87 D CB 1.018 41.792 40.800 -0.044 0.000 1.127 87 D HN 0.452 nan 8.370 nan 0.000 0.487 88 E N 2.153 122.378 120.200 0.042 0.000 2.076 88 E HA -0.129 4.221 4.350 0.000 0.000 0.190 88 E C 0.075 176.714 176.600 0.065 0.000 0.979 88 E CA 0.404 56.850 56.400 0.078 0.000 0.807 88 E CB 0.387 30.169 29.700 0.137 0.000 0.761 88 E HN 0.307 nan 8.360 nan 0.000 0.454 89 N N -0.925 117.817 118.700 0.070 0.000 2.537 89 N HA 0.117 4.857 4.740 0.000 0.000 0.281 89 N C -0.981 174.569 175.510 0.067 0.000 1.097 89 N CA -0.233 52.856 53.050 0.064 0.000 0.964 89 N CB 1.334 39.865 38.487 0.074 0.000 1.588 89 N HN 0.009 nan 8.380 nan 0.000 0.511 90 L N 2.901 124.156 121.223 0.054 0.000 2.728 90 L HA 0.306 4.647 4.340 0.000 0.000 0.238 90 L C 1.949 178.853 176.870 0.056 0.000 1.143 90 L CA -0.049 54.828 54.840 0.061 0.000 0.937 90 L CB 0.130 42.222 42.059 0.055 0.000 1.225 90 L HN 0.592 nan 8.230 nan 0.000 0.507 91 K N 1.284 121.711 120.400 0.044 0.000 2.243 91 K HA 0.032 4.352 4.320 0.000 0.000 0.201 91 K C 0.822 177.439 176.600 0.029 0.000 1.051 91 K CA 0.426 56.733 56.287 0.034 0.000 0.970 91 K CB 0.243 32.755 32.500 0.021 0.000 0.755 91 K HN 0.200 nan 8.250 nan 0.000 0.465 92 I N 3.540 124.126 120.570 0.027 0.000 2.517 92 I HA 0.002 4.172 4.170 0.000 0.000 0.285 92 I C 0.087 176.214 176.117 0.017 0.000 1.106 92 I CA -0.112 61.201 61.300 0.021 0.000 1.402 92 I CB 0.899 38.920 38.000 0.035 0.000 1.399 92 I HN 0.117 nan 8.210 nan 0.000 0.535 93 K N 5.060 125.495 120.400 0.059 0.000 2.168 93 K HA 0.275 4.595 4.320 0.000 0.000 0.258 93 K C -0.333 176.291 176.600 0.039 0.000 1.010 93 K CA -0.656 55.679 56.287 0.081 0.000 0.929 93 K CB 0.531 33.104 32.500 0.122 0.000 0.998 93 K HN 0.428 nan 8.250 nan 0.000 0.479 94 H N 0.231 119.293 119.070 -0.013 0.000 2.671 94 H HA 0.302 4.858 4.556 0.000 0.000 0.372 94 H C -0.413 174.860 175.328 -0.092 0.000 1.227 94 H CA 0.347 56.261 56.048 -0.224 0.000 1.426 94 H CB 0.338 29.971 29.762 -0.215 0.000 1.480 94 H HN 0.436 nan 8.280 nan 0.000 0.611 95 F N -3.331 116.674 119.950 0.093 0.000 2.807 95 F HA 0.389 4.916 4.527 0.000 0.000 0.316 95 F C -1.511 174.319 175.800 0.049 0.000 1.162 95 F CA -1.476 56.551 58.000 0.046 0.000 0.910 95 F CB 0.052 39.065 39.000 0.023 0.000 1.314 95 F HN 0.218 nan 8.300 nan 0.000 0.454 96 V N 2.039 122.116 119.914 0.272 0.000 2.529 96 V HA 0.420 4.540 4.120 0.000 0.000 0.292 96 V C 1.024 177.252 176.094 0.223 0.000 1.028 96 V CA 1.469 63.868 62.300 0.165 0.000 1.074 96 V CB 0.187 32.095 31.823 0.141 0.000 0.958 96 V HN 1.590 nan 8.190 nan 0.000 0.481 97 G N 4.010 112.859 108.800 0.081 0.000 2.175 97 G HA2 -0.108 3.852 3.960 0.000 0.000 0.244 97 G HA3 -0.108 3.852 3.960 0.000 0.000 0.244 97 G C 0.413 175.285 174.900 -0.046 0.000 0.982 97 G CA 0.093 45.239 45.100 0.078 0.000 0.641 97 G HN 1.460 nan 8.290 nan 0.000 0.527 98 A N -0.302 122.272 122.820 -0.410 0.000 2.445 98 A HA 0.628 4.948 4.320 0.000 0.000 0.242 98 A C 0.464 177.727 177.584 -0.534 0.000 1.075 98 A CA 0.665 52.204 52.037 -0.830 0.000 0.777 98 A CB 0.849 19.030 19.000 -1.365 0.000 1.013 98 A HN 1.222 nan 8.150 nan 0.000 0.493 99 V N 2.016 121.524 119.914 -0.677 0.000 2.384 99 V HA 0.630 4.750 4.120 0.000 0.000 0.287 99 V C 0.265 175.689 176.094 -1.117 0.000 1.020 99 V CA -0.234 61.567 62.300 -0.833 0.000 0.850 99 V CB 1.210 32.416 31.823 -1.027 0.000 0.987 99 V HN 0.947 nan 8.190 nan 0.000 0.436 100 S N 4.875 120.053 115.700 -0.871 0.000 2.549 100 S HA 0.657 5.127 4.470 0.000 0.000 0.280 100 S C -0.629 173.942 174.600 -0.047 0.000 1.109 100 S CA -0.777 57.108 58.200 -0.525 0.000 0.905 100 S CB 1.561 64.343 63.200 -0.696 0.000 1.081 100 S HN 0.566 nan 8.310 nan 0.000 0.477 101 M N 3.660 123.522 119.600 0.437 0.000 2.251 101 M HA 0.284 4.764 4.480 0.000 0.000 0.346 101 M C 0.735 177.388 176.300 0.588 0.000 1.499 101 M CA -0.188 55.373 55.300 0.435 0.000 1.128 101 M CB -0.081 32.644 32.600 0.208 0.000 1.809 101 M HN 0.830 nan 8.290 nan 0.000 0.464 102 A N 5.356 128.541 122.820 0.608 0.000 2.492 102 A HA 0.345 4.665 4.320 0.000 0.000 0.236 102 A C 0.338 178.131 177.584 0.348 0.000 1.078 102 A CA -0.006 52.359 52.037 0.547 0.000 0.773 102 A CB -0.018 19.194 19.000 0.354 0.000 1.023 102 A HN 0.958 nan 8.150 nan 0.000 0.504 103 N N -2.131 116.738 118.700 0.280 0.000 2.927 103 N HA 0.546 5.286 4.740 0.000 0.000 0.248 103 N C -0.743 174.811 175.510 0.073 0.000 1.443 103 N CA -0.114 52.995 53.050 0.098 0.000 0.870 103 N CB 1.222 39.691 38.487 -0.028 0.000 1.444 103 N HN 0.697 nan 8.380 nan 0.000 0.519 104 A N -0.442 122.391 122.820 0.021 0.000 2.833 104 A HA 0.754 5.075 4.320 0.000 0.000 0.293 104 A C 0.896 178.476 177.584 -0.006 0.000 1.338 104 A CA 0.308 52.353 52.037 0.013 0.000 0.959 104 A CB -1.601 17.403 19.000 0.005 0.000 1.094 104 A HN 1.643 nan 8.150 nan 0.000 0.569 105 G N -0.225 108.558 108.800 -0.028 0.000 2.483 105 G HA2 0.042 4.002 3.960 0.000 0.000 0.521 105 G HA3 0.042 4.002 3.960 0.000 0.000 0.521 105 G C -3.326 171.536 174.900 -0.064 0.000 1.278 105 G CA -0.729 44.347 45.100 -0.040 0.000 0.965 105 G HN 0.178 nan 8.290 nan 0.000 0.504 106 P HA 0.206 nan 4.420 nan 0.000 0.266 106 P C 0.151 177.419 177.300 -0.055 0.000 1.195 106 P CA 0.412 63.480 63.100 -0.053 0.000 0.768 106 P CB 0.151 31.833 31.700 -0.029 0.000 0.838 107 N N 0.066 118.724 118.700 -0.070 0.000 2.714 107 N HA -0.166 4.575 4.740 0.000 0.000 0.252 107 N C -0.511 174.950 175.510 -0.081 0.000 1.014 107 N CA 1.402 54.406 53.050 -0.076 0.000 0.735 107 N CB -1.777 36.688 38.487 -0.038 0.000 0.924 107 N HN 0.560 nan 8.380 nan 0.000 0.540 108 S N -1.758 113.876 115.700 -0.110 0.000 2.694 108 S HA 0.190 4.660 4.470 0.000 0.000 0.232 108 S C -0.225 174.308 174.600 -0.113 0.000 1.017 108 S CA -0.917 57.234 58.200 -0.082 0.000 1.139 108 S CB 0.464 63.640 63.200 -0.041 0.000 1.247 108 S HN 0.160 nan 8.310 nan 0.000 0.452 109 N N 1.291 119.830 118.700 -0.269 0.000 2.514 109 N HA 0.449 5.189 4.740 0.000 0.000 0.277 109 N C 0.599 176.040 175.510 -0.115 0.000 1.126 109 N CA 0.296 53.141 53.050 -0.342 0.000 0.978 109 N CB 1.691 39.593 38.487 -0.975 0.000 1.106 109 N HN 0.576 nan 8.380 nan 0.000 0.461 110 G N 0.331 109.190 108.800 0.098 0.000 2.851 110 G HA2 0.059 4.020 3.960 0.000 0.000 0.208 110 G HA3 0.059 4.020 3.960 0.000 0.000 0.208 110 G C 0.614 175.714 174.900 0.332 0.000 1.894 110 G CA -0.008 45.219 45.100 0.211 0.000 0.732 110 G HN 0.523 nan 8.290 nan 0.000 0.802 111 S N -0.835 115.018 115.700 0.254 0.000 2.559 111 S HA 0.275 4.745 4.470 0.000 0.000 0.226 111 S C 0.664 175.610 174.600 0.577 0.000 1.030 111 S CA -0.157 58.299 58.200 0.426 0.000 0.956 111 S CB 0.196 63.614 63.200 0.363 0.000 0.900 111 S HN 0.401 nan 8.310 nan 0.000 0.510 112 Q N 1.325 121.339 119.800 0.357 0.000 2.352 112 Q HA 0.526 4.866 4.340 0.000 0.000 0.260 112 Q C -0.825 175.458 176.000 0.471 0.000 0.976 112 Q CA -0.134 55.861 55.803 0.320 0.000 0.881 112 Q CB 0.586 29.423 28.738 0.164 0.000 1.235 112 Q HN 0.648 nan 8.270 nan 0.000 0.419 113 F N -0.052 120.092 119.950 0.325 0.000 2.685 113 F HA 0.775 5.302 4.527 0.000 0.000 0.315 113 F C -1.408 174.600 175.800 0.347 0.000 1.126 113 F CA -1.783 56.430 58.000 0.355 0.000 0.950 113 F CB 1.029 40.293 39.000 0.440 0.000 1.360 113 F HN 0.416 nan 8.300 nan 0.000 0.469 114 F N -0.646 119.448 119.950 0.240 0.000 2.613 114 F HA 0.888 5.415 4.527 0.000 0.000 0.314 114 F C -2.019 173.883 175.800 0.169 0.000 1.075 114 F CA -1.749 56.290 58.000 0.066 0.000 0.945 114 F CB 1.604 40.560 39.000 -0.073 0.000 1.310 114 F HN 0.425 nan 8.300 nan 0.000 0.467 115 V N 1.754 121.792 119.914 0.206 0.000 2.444 115 V HA 0.532 4.652 4.120 0.000 0.000 0.294 115 V C -0.058 176.096 176.094 0.100 0.000 1.022 115 V CA -0.414 61.928 62.300 0.072 0.000 0.850 115 V CB 1.574 33.469 31.823 0.119 0.000 0.992 115 V HN 1.087 nan 8.190 nan 0.000 0.426 116 T N 0.419 115.009 114.554 0.062 0.000 2.899 116 T HA 0.434 4.784 4.350 0.000 0.000 0.284 116 T C 0.713 175.461 174.700 0.080 0.000 1.004 116 T CA 0.225 62.402 62.100 0.128 0.000 1.043 116 T CB 1.554 70.503 68.868 0.134 0.000 1.013 116 T HN 0.817 nan 8.240 nan 0.000 0.518 117 T N -2.284 112.339 114.554 0.114 0.000 3.111 117 T HA 0.634 4.984 4.350 0.000 0.000 0.284 117 T C 0.195 174.953 174.700 0.095 0.000 0.983 117 T CA -0.077 62.075 62.100 0.086 0.000 0.900 117 T CB 0.009 68.921 68.868 0.073 0.000 1.132 117 T HN 1.165 nan 8.240 nan 0.000 0.531 118 A N 1.367 124.252 122.820 0.108 0.000 2.609 118 A HA 0.804 5.124 4.320 0.000 0.000 0.291 118 A C -3.192 174.419 177.584 0.044 0.000 1.096 118 A CA -1.812 50.275 52.037 0.083 0.000 0.684 118 A CB 0.540 19.600 19.000 0.099 0.000 1.282 118 A HN 0.078 nan 8.150 nan 0.000 0.412 119 P HA 0.162 nan 4.420 nan 0.000 0.264 119 P C 0.102 177.261 177.300 -0.234 0.000 1.183 119 P CA 0.792 63.865 63.100 -0.046 0.000 0.763 119 P CB 0.347 32.052 31.700 0.008 0.000 0.807 120 T N -0.617 113.656 114.554 -0.468 0.000 3.734 120 T HA 0.278 4.628 4.350 0.000 0.000 0.238 120 T C -2.024 172.004 174.700 -1.120 0.000 1.205 120 T CA -1.483 59.872 62.100 -1.243 0.000 1.606 120 T CB 0.500 68.781 68.868 -0.979 0.000 0.832 120 T HN 0.168 nan 8.240 nan 0.000 0.655 121 P HA -0.030 nan 4.420 nan 0.000 0.223 121 P C 1.215 178.404 177.300 -0.186 0.000 1.151 121 P CA 0.656 63.616 63.100 -0.232 0.000 0.787 121 P CB -0.330 31.363 31.700 -0.012 0.000 0.788 122 W N -0.283 120.992 121.300 -0.042 0.000 2.825 122 W HA 0.133 4.793 4.660 0.000 0.000 0.243 122 W C 1.383 177.905 176.519 0.006 0.000 1.293 122 W CA 0.065 57.398 57.345 -0.019 0.000 1.403 122 W CB -1.662 27.770 29.460 -0.047 0.000 1.134 122 W HN -0.217 nan 8.180 nan 0.000 0.666 123 L N 0.858 121.781 121.223 -0.499 0.000 2.509 123 L HA 0.081 4.421 4.340 0.000 0.000 0.222 123 L C 0.394 177.304 176.870 0.067 0.000 1.123 123 L CA 0.075 54.755 54.840 -0.266 0.000 0.856 123 L CB -0.703 40.875 42.059 -0.800 0.000 0.985 123 L HN -0.215 nan 8.230 nan 0.000 0.456 124 D N 0.849 121.292 120.400 0.072 0.000 2.455 124 D HA 0.228 4.869 4.640 0.000 0.000 0.241 124 D C 1.280 177.685 176.300 0.175 0.000 1.138 124 D CA 1.281 55.417 54.000 0.227 0.000 0.877 124 D CB 1.163 42.055 40.800 0.153 0.000 1.187 124 D HN 0.241 nan 8.370 nan 0.000 0.451 125 G N 2.520 111.422 108.800 0.171 0.000 2.234 125 G HA2 -0.384 3.577 3.960 0.000 0.000 0.260 125 G HA3 -0.384 3.577 3.960 0.000 0.000 0.260 125 G C 1.172 176.138 174.900 0.109 0.000 0.987 125 G CA 0.429 45.601 45.100 0.121 0.000 0.625 125 G HN 0.547 nan 8.290 nan 0.000 0.532 126 R N -0.801 119.793 120.500 0.157 0.000 2.369 126 R HA 0.224 4.565 4.340 0.000 0.000 0.210 126 R C 0.133 176.371 176.300 -0.104 0.000 0.881 126 R CA -0.035 56.094 56.100 0.049 0.000 1.031 126 R CB 0.544 30.900 30.300 0.092 0.000 1.184 126 R HN 0.517 nan 8.270 nan 0.000 0.581 127 H N 0.242 119.456 119.070 0.239 0.000 2.538 127 H HA 0.248 4.804 4.556 0.000 0.000 0.353 127 H C -0.779 174.686 175.328 0.227 0.000 1.109 127 H CA -0.766 55.458 56.048 0.294 0.000 1.192 127 H CB 2.752 32.816 29.762 0.505 0.000 1.555 127 H HN -0.208 nan 8.280 nan 0.000 0.518 128 V N 4.461 124.523 119.914 0.247 0.000 2.405 128 V HA 0.001 4.122 4.120 0.000 0.000 0.264 128 V C 0.554 176.769 176.094 0.201 0.000 1.048 128 V CA -0.342 62.063 62.300 0.176 0.000 0.966 128 V CB 0.564 32.472 31.823 0.142 0.000 1.015 128 V HN 0.407 nan 8.190 nan 0.000 0.477 129 V N 7.147 127.084 119.914 0.039 0.000 2.530 129 V HA 0.252 4.372 4.120 0.000 0.000 0.282 129 V C 0.550 176.729 176.094 0.143 0.000 1.048 129 V CA 0.168 62.405 62.300 -0.106 0.000 0.997 129 V CB 0.821 32.490 31.823 -0.256 0.000 0.987 129 V HN 0.934 nan 8.190 nan 0.000 0.477 130 F N 1.760 121.649 119.950 -0.102 0.000 2.915 130 F HA 0.804 5.331 4.527 0.001 0.000 0.347 130 F C 0.480 175.927 175.800 -0.588 0.000 1.104 130 F CA 0.073 58.002 58.000 -0.118 0.000 1.126 130 F CB 0.164 39.094 39.000 -0.116 0.000 1.145 130 F HN 0.597 nan 8.300 nan 0.000 0.541 131 G N 1.044 109.036 108.800 -1.345 0.000 2.489 131 G HA2 0.526 4.486 3.960 0.000 0.000 0.305 131 G HA3 0.526 4.486 3.960 0.000 0.000 0.305 131 G C -2.079 172.219 174.900 -1.002 0.000 1.311 131 G CA -0.652 43.426 45.100 -1.703 0.000 0.813 131 G HN 0.384 nan 8.290 nan 0.000 0.480 132 K N -1.402 118.608 120.400 -0.649 0.000 2.555 132 K HA 0.679 4.999 4.320 0.000 0.000 0.279 132 K C -1.275 175.246 176.600 -0.132 0.000 0.986 132 K CA -0.877 55.320 56.287 -0.151 0.000 0.880 132 K CB 1.927 34.612 32.500 0.307 0.000 1.474 132 K HN 0.413 nan 8.250 nan 0.000 0.433 133 V N 2.515 122.405 119.914 -0.040 0.000 2.479 133 V HA -0.000 4.120 4.120 0.000 0.000 0.281 133 V C 1.173 177.269 176.094 0.003 0.000 1.031 133 V CA -0.014 62.271 62.300 -0.027 0.000 1.038 133 V CB 0.814 32.640 31.823 0.005 0.000 0.981 133 V HN 0.700 nan 8.190 nan 0.000 0.478 134 V N 1.281 121.188 119.914 -0.012 0.000 3.621 134 V HA 0.437 4.557 4.120 0.000 0.000 0.263 134 V C 0.477 176.576 176.094 0.010 0.000 1.272 134 V CA 0.394 62.696 62.300 0.004 0.000 1.080 134 V CB -0.220 31.604 31.823 0.001 0.000 0.816 134 V HN 0.853 nan 8.190 nan 0.000 0.451 135 E N 0.037 120.244 120.200 0.011 0.000 2.366 135 E HA 0.571 4.921 4.350 0.000 0.000 0.278 135 E C 0.282 176.898 176.600 0.027 0.000 0.923 135 E CA -0.549 55.862 56.400 0.019 0.000 0.761 135 E CB 1.791 31.502 29.700 0.019 0.000 1.231 135 E HN 0.397 nan 8.360 nan 0.000 0.443 136 G N 1.789 110.607 108.800 0.029 0.000 2.149 136 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 136 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 136 G C 0.774 175.693 174.900 0.032 0.000 1.018 136 G CA 0.311 45.433 45.100 0.036 0.000 0.728 136 G HN 0.388 nan 8.290 nan 0.000 0.508 137 M N 1.577 121.194 119.600 0.028 0.000 2.195 137 M HA -0.059 4.421 4.480 0.000 0.000 0.260 137 M C 2.400 178.711 176.300 0.019 0.000 1.066 137 M CA 2.290 57.605 55.300 0.025 0.000 1.089 137 M CB -0.791 31.827 32.600 0.030 0.000 1.377 137 M HN 0.631 nan 8.290 nan 0.000 0.411 138 D N -1.057 119.354 120.400 0.019 0.000 2.178 138 D HA -0.113 4.528 4.640 0.000 0.000 0.201 138 D C 1.835 178.142 176.300 0.011 0.000 0.980 138 D CA 1.185 55.194 54.000 0.015 0.000 0.842 138 D CB -0.851 39.959 40.800 0.016 0.000 0.948 138 D HN 0.298 nan 8.370 nan 0.000 0.472 139 V N 0.782 120.706 119.914 0.016 0.000 2.379 139 V HA -0.175 3.945 4.120 0.000 0.000 0.245 139 V C 2.931 179.016 176.094 -0.016 0.000 1.044 139 V CA 0.985 63.294 62.300 0.014 0.000 1.036 139 V CB -0.283 31.563 31.823 0.040 0.000 0.664 139 V HN 0.099 nan 8.190 nan 0.000 0.453 140 V N 0.115 120.017 119.914 -0.020 0.000 2.407 140 V HA -0.215 3.905 4.120 0.000 0.000 0.248 140 V C 2.608 178.667 176.094 -0.059 0.000 1.055 140 V CA 1.636 63.898 62.300 -0.064 0.000 1.049 140 V CB -0.718 31.085 31.823 -0.034 0.000 0.662 140 V HN 0.499 nan 8.190 nan 0.000 0.455 141 K N 0.551 120.938 120.400 -0.023 0.000 2.097 141 K HA -0.144 4.176 4.320 0.000 0.000 0.206 141 K C 2.058 178.646 176.600 -0.019 0.000 1.049 141 K CA 1.238 57.517 56.287 -0.013 0.000 0.933 141 K CB -0.407 32.095 32.500 0.003 0.000 0.717 141 K HN 0.468 nan 8.250 nan 0.000 0.442 142 K N 0.738 121.127 120.400 -0.018 0.000 2.057 142 K HA -0.082 4.238 4.320 0.000 0.000 0.207 142 K C 2.214 178.796 176.600 -0.031 0.000 1.049 142 K CA 1.150 57.428 56.287 -0.015 0.000 0.931 142 K CB -0.254 32.243 32.500 -0.006 0.000 0.714 142 K HN -0.127 nan 8.250 nan 0.000 0.440 143 V N 1.922 121.798 119.914 -0.063 0.000 2.295 143 V HA -0.248 3.872 4.120 0.000 0.000 0.246 143 V C 2.426 178.469 176.094 -0.086 0.000 1.049 143 V CA 1.876 64.116 62.300 -0.099 0.000 1.024 143 V CB -0.447 31.241 31.823 -0.225 0.000 0.648 143 V HN 0.426 nan 8.190 nan 0.000 0.447 144 E N 0.763 120.915 120.200 -0.080 0.000 2.118 144 E HA -0.273 4.077 4.350 0.000 0.000 0.195 144 E C 1.608 178.194 176.600 -0.023 0.000 0.992 144 E CA 1.961 58.331 56.400 -0.050 0.000 0.804 144 E CB -0.247 29.437 29.700 -0.027 0.000 0.741 144 E HN 0.770 nan 8.360 nan 0.000 0.458 145 N N 0.080 118.770 118.700 -0.017 0.000 2.383 145 N HA -0.018 4.723 4.740 0.000 0.000 0.192 145 N C -0.076 175.431 175.510 -0.004 0.000 1.141 145 N CA -0.213 52.835 53.050 -0.005 0.000 0.851 145 N CB 0.420 38.907 38.487 0.001 0.000 0.976 145 N HN -0.036 nan 8.380 nan 0.000 0.465 146 T N 1.099 115.646 114.554 -0.011 0.000 2.926 146 T HA -0.007 4.343 4.350 0.000 0.000 0.307 146 T C 0.181 174.881 174.700 0.001 0.000 1.059 146 T CA -0.267 61.831 62.100 -0.003 0.000 1.122 146 T CB 0.519 69.384 68.868 -0.004 0.000 0.972 146 T HN -0.087 nan 8.240 nan 0.000 0.545 147 K N 3.173 123.576 120.400 0.006 0.000 2.412 147 K HA 0.196 4.517 4.320 0.000 0.000 0.281 147 K C 0.207 176.812 176.600 0.008 0.000 1.027 147 K CA 0.049 56.340 56.287 0.007 0.000 0.989 147 K CB -0.008 32.498 32.500 0.009 0.000 0.935 147 K HN 0.769 nan 8.250 nan 0.000 0.475 148 T N 0.591 115.149 114.554 0.007 0.000 2.942 148 T HA 0.820 5.171 4.350 0.000 0.000 0.289 148 T C 0.449 175.155 174.700 0.010 0.000 1.044 148 T CA -0.547 61.559 62.100 0.009 0.000 1.023 148 T CB 1.860 70.731 68.868 0.004 0.000 1.123 148 T HN 0.457 nan 8.240 nan 0.000 0.512 149 G N 0.285 109.093 108.800 0.013 0.000 3.135 149 G HA2 0.554 4.514 3.960 0.000 0.000 0.159 149 G HA3 0.554 4.514 3.960 0.000 0.000 0.159 149 G C -0.564 174.344 174.900 0.013 0.000 1.244 149 G CA -1.061 44.047 45.100 0.013 0.000 0.965 149 G HN 0.855 nan 8.290 nan 0.000 0.599 150 L N 0.846 122.077 121.223 0.014 0.000 2.601 150 L HA 0.100 4.441 4.340 0.000 0.000 0.277 150 L C 0.857 177.738 176.870 0.017 0.000 1.219 150 L CA 0.993 55.840 54.840 0.013 0.000 0.915 150 L CB -0.986 41.080 42.059 0.012 0.000 1.160 150 L HN 0.779 nan 8.230 nan 0.000 0.494 151 N N 2.996 121.705 118.700 0.014 0.000 2.714 151 N HA -0.237 4.503 4.740 0.000 0.000 0.250 151 N C -0.514 175.005 175.510 0.015 0.000 1.117 151 N CA 0.668 53.728 53.050 0.016 0.000 0.719 151 N CB -0.997 37.504 38.487 0.023 0.000 1.081 151 N HN 0.889 nan 8.380 nan 0.000 0.557 152 D N -2.305 118.100 120.400 0.008 0.000 2.981 152 D HA -0.184 4.456 4.640 0.000 0.000 0.223 152 D C 0.166 176.467 176.300 0.003 0.000 1.151 152 D CA 1.188 55.186 54.000 -0.003 0.000 0.827 152 D CB -0.751 40.032 40.800 -0.027 0.000 1.101 152 D HN 0.503 nan 8.370 nan 0.000 0.426 153 K N 1.409 121.824 120.400 0.025 0.000 2.339 153 K HA 0.299 4.620 4.320 0.000 0.000 0.286 153 K C -2.643 173.977 176.600 0.032 0.000 1.050 153 K CA -1.168 55.145 56.287 0.044 0.000 0.956 153 K CB 0.798 33.334 32.500 0.058 0.000 0.990 153 K HN -0.213 nan 8.250 nan 0.000 0.475 154 P HA -0.013 nan 4.420 nan 0.000 0.263 154 P C -0.308 177.012 177.300 0.034 0.000 1.195 154 P CA -0.138 62.981 63.100 0.031 0.000 0.762 154 P CB 0.766 32.492 31.700 0.042 0.000 0.799 155 K N 2.440 122.854 120.400 0.024 0.000 2.063 155 K HA -0.108 4.213 4.320 0.000 0.000 0.208 155 K C 0.468 177.082 176.600 0.024 0.000 1.048 155 K CA 1.566 57.866 56.287 0.022 0.000 0.928 155 K CB -0.269 32.241 32.500 0.016 0.000 0.713 155 K HN 0.480 nan 8.250 nan 0.000 0.442 156 K N 0.406 120.822 120.400 0.027 0.000 2.156 156 K HA 0.433 4.753 4.320 0.000 0.000 0.271 156 K C -0.593 176.033 176.600 0.044 0.000 0.995 156 K CA -0.490 55.815 56.287 0.031 0.000 0.890 156 K CB 1.757 34.273 32.500 0.028 0.000 1.073 156 K HN 0.022 nan 8.250 nan 0.000 0.454 157 A N 2.331 125.180 122.820 0.048 0.000 2.524 157 A HA 0.134 4.454 4.320 0.000 0.000 0.250 157 A C -0.041 177.593 177.584 0.083 0.000 1.078 157 A CA -0.260 51.819 52.037 0.069 0.000 0.761 157 A CB 0.005 19.042 19.000 0.061 0.000 1.012 157 A HN 0.447 nan 8.150 nan 0.000 0.500 158 V N 4.692 124.674 119.914 0.113 0.000 2.318 158 V HA 0.316 4.436 4.120 0.000 0.000 0.271 158 V C 0.362 176.575 176.094 0.198 0.000 1.030 158 V CA -0.267 62.120 62.300 0.144 0.000 0.844 158 V CB 0.612 32.527 31.823 0.153 0.000 1.015 158 V HN 0.903 nan 8.190 nan 0.000 0.460 159 K N 4.712 125.206 120.400 0.156 0.000 2.270 159 K HA 0.581 4.902 4.320 0.000 0.000 0.255 159 K C -0.456 176.215 176.600 0.118 0.000 0.936 159 K CA -0.862 55.501 56.287 0.126 0.000 0.809 159 K CB 1.653 34.213 32.500 0.101 0.000 1.131 159 K HN 0.571 nan 8.250 nan 0.000 0.427 160 I N 4.838 125.430 120.570 0.037 0.000 2.349 160 I HA -0.064 4.106 4.170 0.000 0.000 0.302 160 I C 1.005 177.150 176.117 0.046 0.000 1.180 160 I CA -0.120 61.172 61.300 -0.013 0.000 1.405 160 I CB -0.217 37.631 38.000 -0.254 0.000 1.474 160 I HN 0.707 nan 8.210 nan 0.000 0.632 161 N N 3.246 122.002 118.700 0.093 0.000 2.223 161 N HA -0.136 4.604 4.740 0.000 0.000 0.185 161 N C 0.047 175.617 175.510 0.100 0.000 1.016 161 N CA 1.286 54.391 53.050 0.093 0.000 0.863 161 N CB 0.220 38.766 38.487 0.098 0.000 0.983 161 N HN 0.610 nan 8.380 nan 0.000 0.429 162 D N -1.848 118.634 120.400 0.136 0.000 2.655 162 D HA 0.432 5.073 4.640 0.000 0.000 0.229 162 D C -1.435 174.962 176.300 0.161 0.000 1.229 162 D CA -0.658 53.439 54.000 0.161 0.000 0.807 162 D CB 1.185 42.128 40.800 0.240 0.000 1.514 162 D HN 0.243 nan 8.370 nan 0.000 0.444 163 C N 0.657 119.948 119.300 -0.015 0.000 3.306 163 C HA 1.115 5.576 4.460 0.000 0.000 0.335 163 C C -0.039 174.508 174.990 -0.740 0.000 1.382 163 C CA -0.085 58.705 59.018 -0.381 0.000 1.254 163 C CB 1.129 28.904 27.740 0.059 0.000 1.555 163 C HN 0.881 nan 8.230 nan 0.000 0.463 164 G N -0.400 107.685 108.800 -1.191 0.000 2.349 164 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 164 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 164 G C -2.057 172.626 174.900 -0.363 0.000 1.380 164 G CA -0.210 44.513 45.100 -0.628 0.000 0.811 164 G HN 1.477 nan 8.290 nan 0.000 0.519 165 V N 1.349 121.225 119.914 -0.063 0.000 2.394 165 V HA 0.463 4.583 4.120 0.000 0.000 0.282 165 V C 0.865 177.031 176.094 0.120 0.000 1.031 165 V CA -0.538 61.767 62.300 0.009 0.000 0.881 165 V CB 0.827 32.640 31.823 -0.016 0.000 0.982 165 V HN 0.628 nan 8.190 nan 0.000 0.451 166 L N 0.000 121.307 121.223 0.141 0.000 2.949 166 L HA 0.000 4.340 4.340 0.000 0.000 0.249 166 L CA 0.000 54.910 54.840 0.117 0.000 0.813 166 L CB 0.000 42.119 42.059 0.100 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502