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 2p9l_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDED XXXXXXAGPD EGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.319 177.584 -0.442 0.000 1.274 9 A CA 0.000 51.762 52.037 -0.458 0.000 0.836 9 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 10 R N 0.255 120.565 120.500 -0.316 0.000 2.066 10 R HA 0.003 4.343 4.340 0.000 0.000 0.224 10 R C 1.969 178.190 176.300 -0.131 0.000 1.122 10 R CA 2.010 58.023 56.100 -0.144 0.000 0.974 10 R CB -0.541 29.757 30.300 -0.003 0.000 0.871 10 R HN 0.650 nan 8.270 nan 0.000 0.435 11 F N 0.481 120.436 119.950 0.009 0.000 2.192 11 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 11 F C 1.786 177.596 175.800 0.016 0.000 1.079 11 F CA 0.919 58.925 58.000 0.010 0.000 1.303 11 F CB -0.524 38.480 39.000 0.008 0.000 1.024 11 F HN -0.118 nan 8.300 nan 0.000 0.494 12 R N 0.863 121.133 120.500 -0.384 0.000 2.235 12 R HA -0.012 4.328 4.340 0.000 0.000 0.213 12 R C 1.876 178.133 176.300 -0.071 0.000 1.059 12 R CA 0.915 56.914 56.100 -0.168 0.000 0.997 12 R CB -0.317 29.784 30.300 -0.331 0.000 0.884 12 R HN 0.381 nan 8.270 nan 0.000 0.462 13 K N 0.343 120.695 120.400 -0.081 0.000 2.283 13 K HA -0.026 4.294 4.320 0.000 0.000 0.202 13 K C 0.704 177.314 176.600 0.018 0.000 1.048 13 K CA 0.558 56.825 56.287 -0.033 0.000 0.948 13 K CB 0.162 32.641 32.500 -0.035 0.000 0.742 13 K HN -0.007 nan 8.250 nan 0.000 0.458 14 V N 2.144 122.089 119.914 0.052 0.000 2.465 14 V HA 0.073 4.193 4.120 0.000 0.000 0.279 14 V C -1.012 175.147 176.094 0.109 0.000 1.045 14 V CA -0.652 61.703 62.300 0.092 0.000 0.938 14 V CB 1.319 33.208 31.823 0.109 0.000 0.986 14 V HN 0.079 nan 8.190 nan 0.000 0.467 15 D N 4.924 125.392 120.400 0.114 0.000 2.483 15 D HA 0.172 4.812 4.640 0.000 0.000 0.220 15 D C 1.026 177.416 176.300 0.150 0.000 1.173 15 D CA -0.017 54.036 54.000 0.090 0.000 0.964 15 D CB 0.828 41.645 40.800 0.027 0.000 1.046 15 D HN 0.377 nan 8.370 nan 0.000 0.517 16 V N 2.848 122.868 119.914 0.175 0.000 2.982 16 V HA -0.189 3.931 4.120 0.000 0.000 0.265 16 V C 1.690 177.898 176.094 0.190 0.000 1.122 16 V CA 1.316 63.758 62.300 0.237 0.000 1.143 16 V CB -0.390 31.523 31.823 0.151 0.000 0.726 16 V HN 0.569 nan 8.190 nan 0.000 0.507 17 D N -0.210 120.237 120.400 0.078 0.000 2.183 17 D HA -0.111 4.529 4.640 0.000 0.000 0.203 17 D C 2.163 178.421 176.300 -0.071 0.000 0.969 17 D CA 0.641 54.653 54.000 0.020 0.000 0.842 17 D CB 0.030 40.834 40.800 0.006 0.000 0.957 17 D HN 0.425 nan 8.370 nan 0.000 0.484 18 E N 0.273 120.335 120.200 -0.230 0.000 2.209 18 E HA -0.166 4.184 4.350 0.000 0.000 0.196 18 E C 0.905 177.154 176.600 -0.585 0.000 0.993 18 E CA 0.827 56.928 56.400 -0.500 0.000 0.819 18 E CB -0.078 29.134 29.700 -0.813 0.000 0.745 18 E HN 0.560 nan 8.360 nan 0.000 0.477 19 Y N 0.055 120.363 120.300 0.014 0.000 2.607 19 Y HA 0.197 4.747 4.550 0.000 0.000 0.266 19 Y C 0.603 176.509 175.900 0.011 0.000 1.178 19 Y CA -0.721 57.385 58.100 0.010 0.000 1.226 19 Y CB 0.287 38.753 38.460 0.009 0.000 1.144 19 Y HN -0.213 nan 8.280 nan 0.000 0.528 20 D N 1.857 122.306 120.400 0.082 0.000 2.383 20 D HA -0.048 4.592 4.640 0.000 0.000 0.252 20 D C 0.818 177.148 176.300 0.050 0.000 1.166 20 D CA 0.331 54.371 54.000 0.068 0.000 0.879 20 D CB 1.067 41.894 40.800 0.044 0.000 1.164 20 D HN 0.293 nan 8.370 nan 0.000 0.462 21 E N 2.596 122.826 120.200 0.051 0.000 2.268 21 E HA -0.100 4.250 4.350 0.000 0.000 0.195 21 E C 0.217 176.836 176.600 0.032 0.000 0.995 21 E CA 0.640 57.063 56.400 0.037 0.000 0.836 21 E CB 0.080 29.800 29.700 0.033 0.000 0.763 21 E HN 0.463 nan 8.360 nan 0.000 0.491 22 N N 1.621 120.343 118.700 0.036 0.000 2.758 22 N HA 0.031 4.771 4.740 0.000 0.000 0.293 22 N C 0.148 175.689 175.510 0.052 0.000 1.273 22 N CA 0.128 53.203 53.050 0.041 0.000 1.022 22 N CB 0.730 39.239 38.487 0.036 0.000 1.334 22 N HN 0.137 nan 8.380 nan 0.000 0.519 23 K N 0.045 120.476 120.400 0.053 0.000 2.354 23 K HA 0.422 4.742 4.320 0.000 0.000 0.238 23 K C -1.213 175.462 176.600 0.126 0.000 1.068 23 K CA -0.560 55.770 56.287 0.072 0.000 0.925 23 K CB 1.342 33.860 32.500 0.031 0.000 1.286 23 K HN -0.080 nan 8.250 nan 0.000 0.500 24 F N 1.123 121.062 119.950 -0.018 0.000 2.520 24 F HA 0.520 5.047 4.527 0.000 0.000 0.322 24 F C -1.535 174.253 175.800 -0.019 0.000 1.103 24 F CA -0.523 57.467 58.000 -0.016 0.000 0.926 24 F CB 1.698 40.688 39.000 -0.016 0.000 1.154 24 F HN 0.091 nan 8.300 nan 0.000 0.453 25 V N 4.747 124.050 119.914 -1.018 0.000 2.733 25 V HA 0.260 4.380 4.120 0.000 0.000 0.306 25 V C -0.839 174.677 176.094 -0.964 0.000 1.084 25 V CA -1.160 60.713 62.300 -0.712 0.000 0.905 25 V CB 1.753 33.370 31.823 -0.344 0.000 1.010 25 V HN 0.661 nan 8.190 nan 0.000 0.424 26 D N 2.790 122.841 120.400 -0.581 0.000 2.399 26 D HA 0.161 4.801 4.640 0.000 0.000 0.241 26 D C 0.090 176.264 176.300 -0.210 0.000 1.133 26 D CA 0.150 53.966 54.000 -0.307 0.000 0.890 26 D CB 1.367 42.135 40.800 -0.054 0.000 1.201 26 D HN 0.615 nan 8.370 nan 0.000 0.432 27 E N 2.080 122.204 120.200 -0.127 0.000 2.052 27 E HA 0.137 4.487 4.350 0.000 0.000 0.283 27 E C -0.403 176.167 176.600 -0.050 0.000 1.071 27 E CA -0.356 55.993 56.400 -0.085 0.000 0.851 27 E CB 1.010 30.678 29.700 -0.054 0.000 1.066 27 E HN 0.264 nan 8.360 nan 0.000 0.396 36 G N -0.507 108.305 108.800 0.020 0.000 2.352 36 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 36 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 36 G C -3.547 171.359 174.900 0.009 0.000 1.370 36 G CA -0.138 44.974 45.100 0.021 0.000 0.918 36 G HN 0.144 nan 8.290 nan 0.000 0.610 37 P HA 0.290 nan 4.420 nan 0.000 0.293 37 P C -0.860 176.430 177.300 -0.017 0.000 1.298 37 P CA -0.344 62.745 63.100 -0.019 0.000 0.757 37 P CB 0.617 32.286 31.700 -0.052 0.000 1.262 38 D N 0.586 120.975 120.400 -0.018 0.000 2.493 38 D HA 0.002 4.642 4.640 0.000 0.000 0.235 38 D C 0.883 177.172 176.300 -0.018 0.000 1.117 38 D CA -0.171 53.822 54.000 -0.013 0.000 0.930 38 D CB 0.202 40.998 40.800 -0.008 0.000 1.010 38 D HN 0.188 nan 8.370 nan 0.000 0.514 39 E N 2.415 122.603 120.200 -0.020 0.000 2.136 39 E HA -0.218 4.132 4.350 0.000 0.000 0.208 39 E C 1.636 178.227 176.600 -0.016 0.000 1.035 39 E CA 1.513 57.900 56.400 -0.022 0.000 0.838 39 E CB -0.059 29.630 29.700 -0.018 0.000 0.748 39 E HN 0.707 nan 8.360 nan 0.000 0.459 40 G N 0.666 109.460 108.800 -0.011 0.000 2.414 40 G HA2 -0.307 3.653 3.960 0.000 0.000 0.215 40 G HA3 -0.307 3.653 3.960 0.000 0.000 0.215 40 G C 1.488 176.384 174.900 -0.006 0.000 1.188 40 G CA 0.906 46.002 45.100 -0.008 0.000 0.783 40 G HN 0.399 nan 8.290 nan 0.000 0.537 41 E N 0.045 120.241 120.200 -0.006 0.000 2.097 41 E HA -0.150 4.200 4.350 0.000 0.000 0.196 41 E C 2.585 179.184 176.600 -0.002 0.000 1.000 41 E CA 1.502 57.900 56.400 -0.003 0.000 0.804 41 E CB -0.085 29.613 29.700 -0.002 0.000 0.740 41 E HN 0.290 nan 8.360 nan 0.000 0.454 42 V N 1.360 121.270 119.914 -0.008 0.000 2.270 42 V HA -0.224 3.897 4.120 0.000 0.000 0.245 42 V C 2.023 178.116 176.094 -0.003 0.000 1.043 42 V CA 2.031 64.326 62.300 -0.008 0.000 1.014 42 V CB -0.693 31.114 31.823 -0.026 0.000 0.645 42 V HN 0.244 nan 8.190 nan 0.000 0.447 43 D N 0.122 120.517 120.400 -0.008 0.000 2.116 43 D HA -0.171 4.469 4.640 0.000 0.000 0.193 43 D C 2.430 178.728 176.300 -0.003 0.000 0.998 43 D CA 1.931 55.927 54.000 -0.006 0.000 0.836 43 D CB -0.349 40.446 40.800 -0.008 0.000 0.951 43 D HN 0.414 nan 8.370 nan 0.000 0.449 44 S N -0.257 115.442 115.700 -0.003 0.000 2.380 44 S HA -0.197 4.273 4.470 0.000 0.000 0.217 44 S C 2.387 176.987 174.600 -0.000 0.000 1.036 44 S CA 1.929 60.128 58.200 -0.002 0.000 1.050 44 S CB -0.784 62.415 63.200 -0.001 0.000 1.016 44 S HN 0.422 nan 8.310 nan 0.000 0.419 45 C N 1.363 120.666 119.300 0.004 0.000 2.398 45 C HA -0.086 4.374 4.460 0.000 0.000 0.279 45 C C 2.589 177.582 174.990 0.005 0.000 1.250 45 C CA 0.860 59.882 59.018 0.008 0.000 1.786 45 C CB -1.819 25.932 27.740 0.018 0.000 2.018 45 C HN 0.585 nan 8.230 nan 0.000 0.494 46 L N 0.507 121.734 121.223 0.006 0.000 2.007 46 L HA -0.124 4.216 4.340 0.000 0.000 0.205 46 L C 3.241 180.103 176.870 -0.013 0.000 1.073 46 L CA 1.973 56.814 54.840 0.002 0.000 0.744 46 L CB -0.715 41.351 42.059 0.011 0.000 0.898 46 L HN 0.303 nan 8.230 nan 0.000 0.435 47 R N -0.023 120.472 120.500 -0.009 0.000 2.200 47 R HA -0.192 4.148 4.340 0.000 0.000 0.234 47 R C 1.789 178.081 176.300 -0.014 0.000 1.127 47 R CA 1.797 57.891 56.100 -0.011 0.000 0.989 47 R CB -1.345 28.951 30.300 -0.008 0.000 0.869 47 R HN 0.604 nan 8.270 nan 0.000 0.459 48 Q N -1.624 118.168 119.800 -0.013 0.000 2.432 48 Q HA 0.173 4.513 4.340 0.000 0.000 0.205 48 Q C 1.063 177.050 176.000 -0.022 0.000 0.945 48 Q CA 0.488 56.283 55.803 -0.014 0.000 0.924 48 Q CB 0.711 29.443 28.738 -0.009 0.000 1.016 48 Q HN 0.759 nan 8.270 nan 0.000 0.503 49 G N 1.629 110.409 108.800 -0.032 0.000 2.144 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 49 G C -0.193 174.674 174.900 -0.054 0.000 0.988 49 G CA -0.300 44.771 45.100 -0.050 0.000 0.659 49 G HN 0.220 nan 8.290 nan 0.000 0.522 50 N N 1.405 120.084 118.700 -0.036 0.000 3.229 50 N HA 0.292 5.032 4.740 0.000 0.000 0.275 50 N C 1.922 177.424 175.510 -0.013 0.000 1.225 50 N CA -0.396 52.642 53.050 -0.020 0.000 1.119 50 N CB 0.482 38.971 38.487 0.003 0.000 1.392 50 N HN 0.170 nan 8.380 nan 0.000 0.520 51 M N -0.173 119.375 119.600 -0.086 0.000 2.073 51 M HA -0.140 4.340 4.480 0.000 0.000 0.258 51 M C 1.752 178.168 176.300 0.193 0.000 1.070 51 M CA 1.691 56.902 55.300 -0.149 0.000 1.103 51 M CB -1.465 30.760 32.600 -0.625 0.000 1.321 51 M HN 0.196 nan 8.290 nan 0.000 0.405 52 T N 0.998 115.658 114.554 0.177 0.000 2.833 52 T HA -0.037 4.313 4.350 0.000 0.000 0.269 52 T C 1.753 176.554 174.700 0.168 0.000 1.054 52 T CA 1.537 63.779 62.100 0.236 0.000 1.135 52 T CB -0.260 68.692 68.868 0.141 0.000 0.869 52 T HN 0.527 nan 8.240 nan 0.000 0.466 53 A N 0.607 123.493 122.820 0.109 0.000 2.123 53 A HA 0.520 4.840 4.320 0.000 0.000 0.214 53 A C 2.474 180.107 177.584 0.082 0.000 1.152 53 A CA 1.086 53.169 52.037 0.077 0.000 0.728 53 A CB -0.547 18.481 19.000 0.046 0.000 0.814 53 A HN 0.462 nan 8.150 nan 0.000 0.464 54 A N -0.221 122.670 122.820 0.118 0.000 1.897 54 A HA 0.056 4.376 4.320 0.000 0.000 0.215 54 A C 2.035 179.683 177.584 0.108 0.000 1.181 54 A CA 1.546 53.651 52.037 0.115 0.000 0.620 54 A CB -0.508 18.587 19.000 0.157 0.000 0.821 54 A HN 0.539 nan 8.150 nan 0.000 0.443 55 L N -0.027 121.296 121.223 0.165 0.000 1.976 55 L HA -0.188 4.152 4.340 0.000 0.000 0.209 55 L C 2.486 179.370 176.870 0.022 0.000 1.071 55 L CA 2.387 57.269 54.840 0.069 0.000 0.746 55 L CB -0.941 41.182 42.059 0.106 0.000 0.890 55 L HN 0.502 nan 8.230 nan 0.000 0.432 56 Q N -0.720 119.111 119.800 0.052 0.000 2.197 56 Q HA -0.237 4.103 4.340 0.000 0.000 0.207 56 Q C 2.189 178.198 176.000 0.016 0.000 0.984 56 Q CA 1.704 57.528 55.803 0.035 0.000 0.869 56 Q CB -0.404 28.360 28.738 0.044 0.000 0.906 56 Q HN 0.712 nan 8.270 nan 0.000 0.426 57 A N 0.942 123.771 122.820 0.015 0.000 1.877 57 A HA -0.127 4.193 4.320 0.000 0.000 0.216 57 A C 2.265 179.834 177.584 -0.025 0.000 1.186 57 A CA 1.661 53.698 52.037 0.001 0.000 0.620 57 A CB -0.772 18.232 19.000 0.005 0.000 0.822 57 A HN 0.411 nan 8.150 nan 0.000 0.443 58 A N -0.631 122.157 122.820 -0.054 0.000 1.968 58 A HA 0.151 4.471 4.320 0.000 0.000 0.217 58 A C 1.917 179.423 177.584 -0.130 0.000 1.169 58 A CA 1.084 53.051 52.037 -0.117 0.000 0.638 58 A CB -0.464 18.427 19.000 -0.182 0.000 0.812 58 A HN 0.447 nan 8.150 nan 0.000 0.446 59 L N -0.512 120.667 121.223 -0.074 0.000 2.610 59 L HA 0.046 4.386 4.340 0.000 0.000 0.232 59 L C 1.073 177.965 176.870 0.036 0.000 1.149 59 L CA 0.225 55.062 54.840 -0.005 0.000 0.872 59 L CB -0.294 41.777 42.059 0.020 0.000 0.992 59 L HN 0.287 nan 8.230 nan 0.000 0.447 60 K N 1.246 121.653 120.400 0.012 0.000 2.205 60 K HA 0.067 4.387 4.320 0.000 0.000 0.279 60 K C -0.013 176.604 176.600 0.028 0.000 1.027 60 K CA -0.342 55.957 56.287 0.021 0.000 0.932 60 K CB 0.458 32.964 32.500 0.011 0.000 1.032 60 K HN 0.055 nan 8.250 nan 0.000 0.466 61 N N 2.944 121.665 118.700 0.034 0.000 2.708 61 N HA -0.107 4.633 4.740 0.000 0.000 0.255 61 N C -2.534 173.009 175.510 0.054 0.000 1.046 61 N CA 0.429 53.500 53.050 0.035 0.000 0.715 61 N CB -0.773 37.727 38.487 0.022 0.000 0.895 61 N HN 0.593 nan 8.380 nan 0.000 0.545 62 P HA 0.142 nan 4.420 nan 0.000 0.271 62 P C -2.298 175.044 177.300 0.070 0.000 1.216 62 P CA -0.975 62.201 63.100 0.126 0.000 0.771 62 P CB 0.284 32.067 31.700 0.139 0.000 0.864 63 P HA 0.152 nan 4.420 nan 0.000 0.286 63 P C 1.008 178.318 177.300 0.017 0.000 1.577 63 P CA 0.277 63.403 63.100 0.042 0.000 0.805 63 P CB -0.751 30.980 31.700 0.052 0.000 1.706 64 I N -0.776 119.796 120.570 0.004 0.000 2.953 64 I HA -0.189 3.981 4.170 0.000 0.000 0.271 64 I C 1.232 177.343 176.117 -0.011 0.000 1.286 64 I CA 1.151 62.441 61.300 -0.018 0.000 1.449 64 I CB -0.276 37.710 38.000 -0.023 0.000 1.086 64 I HN 0.181 nan 8.210 nan 0.000 0.483 65 N N -0.215 118.483 118.700 -0.002 0.000 2.118 65 N HA 0.051 4.791 4.740 0.000 0.000 0.226 65 N C 0.207 175.717 175.510 -0.000 0.000 1.305 65 N CA 0.169 53.217 53.050 -0.003 0.000 0.890 65 N CB 0.844 39.330 38.487 -0.002 0.000 1.118 65 N HN 0.226 nan 8.380 nan 0.000 0.511 66 T N -1.130 113.427 114.554 0.003 0.000 2.814 66 T HA 0.277 4.627 4.350 0.000 0.000 0.297 66 T C 1.458 176.159 174.700 0.002 0.000 0.956 66 T CA -0.194 61.909 62.100 0.005 0.000 1.123 66 T CB 1.607 70.481 68.868 0.010 0.000 0.902 66 T HN 0.168 nan 8.240 nan 0.000 0.528 67 K N 2.603 123.004 120.400 0.000 0.000 2.152 67 K HA 0.023 4.343 4.320 0.000 0.000 0.206 67 K C 1.508 178.109 176.600 0.001 0.000 1.048 67 K CA 1.452 57.738 56.287 -0.001 0.000 0.933 67 K CB -0.658 31.841 32.500 -0.003 0.000 0.721 67 K HN 0.763 nan 8.250 nan 0.000 0.447 68 S N -0.186 115.516 115.700 0.003 0.000 2.601 68 S HA 0.185 4.655 4.470 0.000 0.000 0.271 68 S C 0.971 175.575 174.600 0.008 0.000 1.305 68 S CA -0.597 57.606 58.200 0.005 0.000 1.022 68 S CB 1.201 64.404 63.200 0.006 0.000 0.940 68 S HN 0.453 nan 8.310 nan 0.000 0.525 69 Q N 2.486 122.291 119.800 0.009 0.000 2.123 69 Q HA 0.019 4.359 4.340 0.000 0.000 0.196 69 Q C 2.466 178.475 176.000 0.015 0.000 0.958 69 Q CA 1.420 57.230 55.803 0.013 0.000 0.841 69 Q CB -0.854 27.891 28.738 0.012 0.000 0.915 69 Q HN 0.880 nan 8.270 nan 0.000 0.455 70 A N 0.924 123.752 122.820 0.012 0.000 1.903 70 A HA -0.209 4.111 4.320 0.000 0.000 0.219 70 A C 2.272 179.864 177.584 0.014 0.000 1.191 70 A CA 2.098 54.142 52.037 0.012 0.000 0.638 70 A CB -1.210 17.795 19.000 0.008 0.000 0.823 70 A HN 0.284 nan 8.150 nan 0.000 0.451 71 V N -0.122 119.801 119.914 0.014 0.000 2.392 71 V HA -0.290 3.830 4.120 0.000 0.000 0.249 71 V C 2.217 178.327 176.094 0.026 0.000 1.059 71 V CA 2.861 65.170 62.300 0.016 0.000 1.051 71 V CB -0.590 31.242 31.823 0.014 0.000 0.658 71 V HN 0.656 nan 8.190 nan 0.000 0.455 72 K N -0.383 120.036 120.400 0.031 0.000 2.031 72 K HA -0.117 4.203 4.320 0.000 0.000 0.205 72 K C 1.997 178.634 176.600 0.062 0.000 1.049 72 K CA 1.642 57.960 56.287 0.052 0.000 0.939 72 K CB -0.422 32.102 32.500 0.041 0.000 0.717 72 K HN 0.524 nan 8.250 nan 0.000 0.438 73 D N 0.676 121.100 120.400 0.041 0.000 2.158 73 D HA -0.217 4.423 4.640 0.000 0.000 0.197 73 D C 2.331 178.643 176.300 0.020 0.000 0.995 73 D CA 1.744 55.764 54.000 0.033 0.000 0.846 73 D CB -0.143 40.670 40.800 0.021 0.000 0.941 73 D HN 0.287 nan 8.370 nan 0.000 0.456 74 R N 1.242 121.750 120.500 0.013 0.000 2.080 74 R HA 0.026 4.366 4.340 0.000 0.000 0.236 74 R C 2.421 178.711 176.300 -0.017 0.000 1.137 74 R CA 1.981 58.079 56.100 -0.003 0.000 0.943 74 R CB -1.493 28.806 30.300 -0.001 0.000 0.846 74 R HN 0.296 nan 8.270 nan 0.000 0.431 75 A N 0.530 123.352 122.820 0.003 0.000 1.940 75 A HA 0.099 4.419 4.320 0.000 0.000 0.219 75 A C 2.856 180.387 177.584 -0.087 0.000 1.176 75 A CA 1.809 53.834 52.037 -0.020 0.000 0.631 75 A CB -1.207 17.835 19.000 0.070 0.000 0.814 75 A HN 0.760 nan 8.150 nan 0.000 0.446 76 G N -0.866 107.956 108.800 0.036 0.000 2.422 76 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 76 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 76 G C 1.805 176.648 174.900 -0.096 0.000 1.146 76 G CA 1.328 46.452 45.100 0.039 0.000 0.769 76 G HN 0.502 nan 8.290 nan 0.000 0.547 77 S N 0.423 116.081 115.700 -0.071 0.000 2.371 77 S HA 0.021 4.491 4.470 0.000 0.000 0.224 77 S C 2.272 176.800 174.600 -0.119 0.000 1.029 77 S CA 0.647 58.798 58.200 -0.080 0.000 0.978 77 S CB -0.175 62.998 63.200 -0.045 0.000 0.833 77 S HN 0.389 nan 8.310 nan 0.000 0.466 78 I N 1.375 121.866 120.570 -0.130 0.000 2.208 78 I HA -0.150 4.020 4.170 0.000 0.000 0.245 78 I C 2.040 178.034 176.117 -0.205 0.000 1.097 78 I CA 1.001 62.218 61.300 -0.138 0.000 1.363 78 I CB -0.497 37.428 38.000 -0.125 0.000 1.051 78 I HN 0.161 nan 8.210 nan 0.000 0.413 79 V N 0.507 120.221 119.914 -0.332 0.000 2.488 79 V HA -0.202 3.918 4.120 0.000 0.000 0.246 79 V C 2.310 178.176 176.094 -0.380 0.000 1.046 79 V CA 1.136 63.165 62.300 -0.451 0.000 1.053 79 V CB -0.456 30.860 31.823 -0.845 0.000 0.679 79 V HN 0.347 nan 8.190 nan 0.000 0.458 80 L N 0.884 121.933 121.223 -0.291 0.000 2.046 80 L HA -0.156 4.184 4.340 0.000 0.000 0.208 80 L C 2.401 179.163 176.870 -0.179 0.000 1.077 80 L CA 2.234 56.935 54.840 -0.231 0.000 0.747 80 L CB -0.776 41.198 42.059 -0.142 0.000 0.896 80 L HN 0.280 nan 8.230 nan 0.000 0.432 81 K N -1.173 119.148 120.400 -0.132 0.000 2.097 81 K HA -0.130 4.190 4.320 0.000 0.000 0.206 81 K C 1.775 178.352 176.600 -0.039 0.000 1.049 81 K CA 1.727 57.972 56.287 -0.070 0.000 0.933 81 K CB -0.048 32.419 32.500 -0.054 0.000 0.717 81 K HN 0.323 nan 8.250 nan 0.000 0.442 82 V N 1.492 121.358 119.914 -0.080 0.000 2.379 82 V HA -0.204 3.916 4.120 0.000 0.000 0.245 82 V C 2.228 178.367 176.094 0.075 0.000 1.044 82 V CA 1.406 63.720 62.300 0.023 0.000 1.036 82 V CB -0.365 31.438 31.823 -0.034 0.000 0.664 82 V HN 0.304 nan 8.190 nan 0.000 0.453 83 L N -0.717 120.321 121.223 -0.308 0.000 2.046 83 L HA -0.170 4.170 4.340 0.000 0.000 0.208 83 L C 2.445 179.388 176.870 0.122 0.000 1.077 83 L CA 1.356 55.868 54.840 -0.547 0.000 0.747 83 L CB -0.641 40.617 42.059 -1.336 0.000 0.896 83 L HN 0.254 nan 8.230 nan 0.000 0.432 84 I N -0.113 120.482 120.570 0.042 0.000 2.202 84 I HA -0.213 3.957 4.170 0.000 0.000 0.242 84 I C 2.317 178.553 176.117 0.198 0.000 1.091 84 I CA 1.279 62.654 61.300 0.126 0.000 1.368 84 I CB -0.486 37.540 38.000 0.044 0.000 1.058 84 I HN 0.041 nan 8.210 nan 0.000 0.410 85 S N 0.050 115.862 115.700 0.187 0.000 2.723 85 S HA 0.035 4.505 4.470 0.000 0.000 0.231 85 S C 0.381 175.114 174.600 0.223 0.000 0.967 85 S CA 0.205 58.503 58.200 0.163 0.000 0.958 85 S CB -0.737 62.531 63.200 0.112 0.000 0.778 85 S HN 0.096 nan 8.310 nan 0.000 0.537 86 F N 1.693 121.740 119.950 0.162 0.000 2.440 86 F HA 0.487 5.014 4.527 0.000 0.000 0.328 86 F C 0.246 176.114 175.800 0.114 0.000 1.070 86 F CA -1.124 56.989 58.000 0.188 0.000 1.011 86 F CB 0.899 40.138 39.000 0.398 0.000 1.226 86 F HN -0.270 nan 8.300 nan 0.000 0.491 87 K N 1.575 122.051 120.400 0.126 0.000 2.183 87 K HA 0.456 4.776 4.320 0.000 0.000 0.274 87 K C 0.257 176.914 176.600 0.094 0.000 1.009 87 K CA -0.338 55.989 56.287 0.066 0.000 0.888 87 K CB 1.123 33.609 32.500 -0.025 0.000 1.078 87 K HN 0.567 nan 8.250 nan 0.000 0.459 88 A N 2.680 125.535 122.820 0.058 0.000 2.265 88 A HA -0.132 4.188 4.320 0.000 0.000 0.203 88 A C 1.006 178.575 177.584 -0.025 0.000 1.285 88 A CA 1.116 53.155 52.037 0.004 0.000 0.839 88 A CB -0.630 18.375 19.000 0.008 0.000 0.758 88 A HN 0.681 nan 8.150 nan 0.000 0.502 89 N N -1.260 117.436 118.700 -0.007 0.000 2.113 89 N HA 0.018 4.758 4.740 0.000 0.000 0.223 89 N C -0.344 175.161 175.510 -0.008 0.000 1.310 89 N CA 0.374 53.412 53.050 -0.020 0.000 0.896 89 N CB 0.618 39.095 38.487 -0.017 0.000 1.097 89 N HN 0.343 nan 8.380 nan 0.000 0.507 90 D N -0.230 120.190 120.400 0.034 0.000 2.395 90 D HA 0.302 4.942 4.640 0.000 0.000 0.213 90 D C 1.703 178.173 176.300 0.282 0.000 1.110 90 D CA -0.055 53.992 54.000 0.079 0.000 0.835 90 D CB 0.962 41.713 40.800 -0.082 0.000 0.965 90 D HN 0.262 nan 8.370 nan 0.000 0.505 91 I N 0.365 120.970 120.570 0.058 0.000 2.188 91 I HA -0.124 4.046 4.170 0.000 0.000 0.237 91 I C 2.350 178.275 176.117 -0.319 0.000 1.073 91 I CA 0.725 61.785 61.300 -0.399 0.000 1.359 91 I CB -0.204 37.246 38.000 -0.916 0.000 1.083 91 I HN -0.034 nan 8.210 nan 0.000 0.412 92 E N 1.767 121.829 120.200 -0.230 0.000 2.233 92 E HA -0.322 4.028 4.350 0.000 0.000 0.199 92 E C 2.138 178.697 176.600 -0.067 0.000 1.004 92 E CA 1.592 57.907 56.400 -0.142 0.000 0.819 92 E CB 0.014 29.657 29.700 -0.096 0.000 0.738 92 E HN 0.329 nan 8.360 nan 0.000 0.478 93 K N -0.330 120.056 120.400 -0.023 0.000 2.062 93 K HA -0.093 4.227 4.320 0.000 0.000 0.205 93 K C 2.024 178.657 176.600 0.055 0.000 1.051 93 K CA 1.040 57.342 56.287 0.025 0.000 0.941 93 K CB -0.113 32.416 32.500 0.048 0.000 0.719 93 K HN 0.153 nan 8.250 nan 0.000 0.440 94 A N 0.588 123.466 122.820 0.097 0.000 1.872 94 A HA -0.064 4.256 4.320 0.000 0.000 0.214 94 A C 2.213 179.841 177.584 0.072 0.000 1.187 94 A CA 1.241 53.359 52.037 0.136 0.000 0.614 94 A CB -0.637 18.514 19.000 0.252 0.000 0.826 94 A HN 0.143 nan 8.150 nan 0.000 0.442 95 V N 0.402 120.321 119.914 0.008 0.000 2.252 95 V HA -0.355 3.765 4.120 0.000 0.000 0.249 95 V C 2.496 178.604 176.094 0.023 0.000 1.056 95 V CA 2.365 64.679 62.300 0.023 0.000 1.022 95 V CB -0.944 30.855 31.823 -0.041 0.000 0.641 95 V HN 0.661 nan 8.190 nan 0.000 0.445 96 Q N -0.118 119.686 119.800 0.006 0.000 2.541 96 Q HA -0.100 4.240 4.340 0.000 0.000 0.215 96 Q C 2.000 178.014 176.000 0.022 0.000 0.977 96 Q CA 1.243 57.051 55.803 0.010 0.000 0.934 96 Q CB -0.153 28.586 28.738 0.001 0.000 0.988 96 Q HN 0.770 nan 8.270 nan 0.000 0.521 97 S N -0.793 114.929 115.700 0.036 0.000 2.577 97 S HA 0.190 4.660 4.470 0.000 0.000 0.219 97 S C 0.342 174.966 174.600 0.041 0.000 0.962 97 S CA -0.424 57.800 58.200 0.040 0.000 0.921 97 S CB 0.215 63.448 63.200 0.055 0.000 0.789 97 S HN 0.117 nan 8.310 nan 0.000 0.497 98 L N 2.728 123.976 121.223 0.040 0.000 2.331 98 L HA 0.512 4.852 4.340 0.000 0.000 0.275 98 L C -0.156 176.731 176.870 0.030 0.000 1.022 98 L CA -1.099 53.764 54.840 0.039 0.000 0.812 98 L CB 1.257 43.346 42.059 0.049 0.000 1.257 98 L HN 0.310 nan 8.230 nan 0.000 0.435 99 D N 1.839 122.255 120.400 0.027 0.000 2.383 99 D HA 0.081 4.721 4.640 0.000 0.000 0.248 99 D C 0.572 176.884 176.300 0.020 0.000 1.170 99 D CA -0.557 53.455 54.000 0.020 0.000 0.977 99 D CB 0.981 41.792 40.800 0.018 0.000 1.120 99 D HN 0.213 nan 8.370 nan 0.000 0.481 100 K N 0.622 121.031 120.400 0.015 0.000 2.052 100 K HA -0.184 4.136 4.320 0.000 0.000 0.215 100 K C 1.572 178.181 176.600 0.014 0.000 1.053 100 K CA 1.264 57.559 56.287 0.013 0.000 0.934 100 K CB -0.733 31.772 32.500 0.009 0.000 0.717 100 K HN 0.500 nan 8.250 nan 0.000 0.450 101 N N 0.320 119.028 118.700 0.013 0.000 2.137 101 N HA -0.148 4.592 4.740 0.000 0.000 0.190 101 N C 1.927 177.449 175.510 0.020 0.000 1.017 101 N CA 1.538 54.595 53.050 0.013 0.000 0.859 101 N CB -0.523 37.972 38.487 0.012 0.000 1.002 101 N HN 0.410 nan 8.380 nan 0.000 0.428 102 G N 1.283 110.099 108.800 0.028 0.000 2.433 102 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 102 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 102 G C 1.791 176.717 174.900 0.045 0.000 1.186 102 G CA 0.894 46.018 45.100 0.040 0.000 0.779 102 G HN 0.184 nan 8.290 nan 0.000 0.543 103 V N 1.400 121.337 119.914 0.038 0.000 2.282 103 V HA -0.227 3.893 4.120 0.000 0.000 0.249 103 V C 2.606 178.721 176.094 0.035 0.000 1.057 103 V CA 2.378 64.702 62.300 0.040 0.000 1.032 103 V CB -0.584 31.255 31.823 0.027 0.000 0.645 103 V HN 0.268 nan 8.190 nan 0.000 0.447 104 D N -0.314 120.099 120.400 0.022 0.000 2.103 104 D HA -0.192 4.448 4.640 0.000 0.000 0.190 104 D C 1.918 178.221 176.300 0.006 0.000 0.997 104 D CA 1.517 55.523 54.000 0.010 0.000 0.833 104 D CB -0.439 40.360 40.800 -0.001 0.000 0.961 104 D HN 0.328 nan 8.370 nan 0.000 0.447 105 L N 0.274 121.503 121.223 0.010 0.000 2.046 105 L HA -0.099 4.241 4.340 0.000 0.000 0.208 105 L C 2.088 178.996 176.870 0.063 0.000 1.077 105 L CA 1.265 56.105 54.840 -0.000 0.000 0.747 105 L CB -0.729 41.358 42.059 0.048 0.000 0.896 105 L HN 0.088 nan 8.230 nan 0.000 0.432 106 L N -0.898 120.384 121.223 0.099 0.000 1.989 106 L HA -0.250 4.090 4.340 0.000 0.000 0.211 106 L C 2.468 179.390 176.870 0.087 0.000 1.071 106 L CA 2.371 57.277 54.840 0.110 0.000 0.749 106 L CB -0.783 41.323 42.059 0.079 0.000 0.890 106 L HN 0.408 nan 8.230 nan 0.000 0.431 107 M N -0.320 119.325 119.600 0.075 0.000 2.106 107 M HA -0.247 4.233 4.480 0.000 0.000 0.259 107 M C 2.185 178.591 176.300 0.176 0.000 1.068 107 M CA 1.816 57.191 55.300 0.124 0.000 1.100 107 M CB -0.465 32.204 32.600 0.116 0.000 1.351 107 M HN 0.221 nan 8.290 nan 0.000 0.404 108 K N -1.636 118.786 120.400 0.037 0.000 2.063 108 K HA -0.192 4.128 4.320 0.000 0.000 0.208 108 K C 1.973 178.531 176.600 -0.070 0.000 1.048 108 K CA 1.893 58.144 56.287 -0.059 0.000 0.928 108 K CB -0.374 31.981 32.500 -0.242 0.000 0.713 108 K HN 0.439 nan 8.250 nan 0.000 0.442 109 Y N 0.701 120.991 120.300 -0.017 0.000 2.263 109 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 109 Y C 2.135 177.943 175.900 -0.154 0.000 1.130 109 Y CA 0.517 58.566 58.100 -0.085 0.000 1.179 109 Y CB -0.004 38.373 38.460 -0.139 0.000 0.998 109 Y HN -0.011 nan 8.280 nan 0.000 0.532 110 I N -1.094 119.458 120.570 -0.030 0.000 2.208 110 I HA -0.364 3.806 4.170 0.000 0.000 0.245 110 I C 1.646 177.473 176.117 -0.483 0.000 1.097 110 I CA 1.662 62.786 61.300 -0.294 0.000 1.363 110 I CB -0.455 37.401 38.000 -0.240 0.000 1.051 110 I HN 0.253 nan 8.210 nan 0.000 0.413 111 Y N 0.677 120.889 120.300 -0.146 0.000 2.352 111 Y HA -0.146 4.404 4.550 0.000 0.000 0.292 111 Y C 2.566 178.479 175.900 0.022 0.000 1.136 111 Y CA 1.099 59.204 58.100 0.008 0.000 1.227 111 Y CB -0.151 38.376 38.460 0.111 0.000 0.991 111 Y HN -0.024 nan 8.280 nan 0.000 0.545 112 K N -0.119 120.340 120.400 0.098 0.000 2.057 112 K HA -0.073 4.247 4.320 0.000 0.000 0.206 112 K C 2.328 178.950 176.600 0.037 0.000 1.050 112 K CA 1.083 57.419 56.287 0.082 0.000 0.935 112 K CB -0.777 31.779 32.500 0.094 0.000 0.715 112 K HN 0.429 nan 8.250 nan 0.000 0.439 113 G N 0.043 108.798 108.800 -0.075 0.000 2.442 113 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 113 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 113 G C 1.510 176.410 174.900 -0.001 0.000 1.141 113 G CA 0.367 45.402 45.100 -0.109 0.000 0.763 113 G HN 0.275 nan 8.290 nan 0.000 0.554 114 F N 0.787 120.729 119.950 -0.014 0.000 2.408 114 F HA -0.019 4.508 4.527 0.000 0.000 0.300 114 F C 2.569 178.373 175.800 0.005 0.000 1.090 114 F CA 0.647 58.634 58.000 -0.022 0.000 1.427 114 F CB 0.178 39.148 39.000 -0.051 0.000 1.070 114 F HN 0.248 nan 8.300 nan 0.000 0.549 115 E N -0.733 119.586 120.200 0.199 0.000 2.489 115 E HA 0.011 4.361 4.350 0.000 0.000 0.193 115 E C 0.199 176.849 176.600 0.084 0.000 1.057 115 E CA 0.140 56.614 56.400 0.125 0.000 0.866 115 E CB 0.198 29.960 29.700 0.104 0.000 0.916 115 E HN 0.052 nan 8.360 nan 0.000 0.500 116 S N 1.956 117.706 115.700 0.082 0.000 2.128 116 S HA 0.246 4.716 4.470 0.000 0.000 0.157 116 S C -2.498 172.136 174.600 0.057 0.000 1.650 116 S CA -0.990 57.243 58.200 0.054 0.000 1.269 116 S CB 0.792 64.012 63.200 0.034 0.000 1.227 116 S HN 0.030 nan 8.310 nan 0.000 0.405 117 P HA 0.207 nan 4.420 nan 0.000 0.265 117 P C 0.009 177.335 177.300 0.043 0.000 1.187 117 P CA 0.400 63.537 63.100 0.063 0.000 0.766 117 P CB 0.710 32.440 31.700 0.050 0.000 0.820 118 S N 0.945 116.671 115.700 0.043 0.000 2.851 118 S HA 0.557 5.027 4.470 0.000 0.000 0.313 118 S C 1.479 176.100 174.600 0.034 0.000 1.163 118 S CA 0.298 58.517 58.200 0.032 0.000 0.850 118 S CB 0.184 63.401 63.200 0.027 0.000 1.245 118 S HN 0.410 nan 8.310 nan 0.000 0.558 119 D N -0.071 120.346 120.400 0.029 0.000 2.321 119 D HA -0.213 4.427 4.640 0.000 0.000 0.194 119 D C 1.457 177.779 176.300 0.036 0.000 1.013 119 D CA 2.831 56.848 54.000 0.029 0.000 0.863 119 D CB -1.705 39.111 40.800 0.027 0.000 1.011 119 D HN 1.059 nan 8.370 nan 0.000 0.457 120 N N -1.255 117.472 118.700 0.045 0.000 2.143 120 N HA 0.365 5.105 4.740 0.000 0.000 0.229 120 N C 1.668 177.222 175.510 0.074 0.000 1.294 120 N CA 1.221 54.305 53.050 0.056 0.000 0.883 120 N CB 0.057 38.577 38.487 0.054 0.000 1.148 120 N HN 0.717 nan 8.380 nan 0.000 0.511 121 S N -0.495 115.244 115.700 0.066 0.000 2.402 121 S HA -0.187 4.283 4.470 0.000 0.000 0.233 121 S C 1.878 176.535 174.600 0.095 0.000 1.030 121 S CA 2.036 60.276 58.200 0.066 0.000 1.003 121 S CB -0.507 62.715 63.200 0.036 0.000 0.813 121 S HN 0.425 nan 8.310 nan 0.000 0.477 122 S N 1.862 117.631 115.700 0.115 0.000 2.414 122 S HA 0.304 4.774 4.470 0.000 0.000 0.227 122 S C 2.275 176.980 174.600 0.176 0.000 1.022 122 S CA 0.662 58.972 58.200 0.183 0.000 0.958 122 S CB -0.579 62.710 63.200 0.148 0.000 0.797 122 S HN 0.781 nan 8.310 nan 0.000 0.493 123 A N 0.631 123.523 122.820 0.119 0.000 1.930 123 A HA 0.014 4.334 4.320 0.000 0.000 0.217 123 A C 2.259 179.921 177.584 0.129 0.000 1.175 123 A CA 1.301 53.400 52.037 0.103 0.000 0.627 123 A CB -0.702 18.342 19.000 0.073 0.000 0.815 123 A HN 0.360 nan 8.150 nan 0.000 0.443 124 V N -0.373 119.633 119.914 0.154 0.000 2.649 124 V HA -0.037 4.083 4.120 0.000 0.000 0.248 124 V C 2.246 178.525 176.094 0.309 0.000 1.054 124 V CA 1.223 63.648 62.300 0.207 0.000 1.073 124 V CB -0.278 31.689 31.823 0.239 0.000 0.699 124 V HN 0.568 nan 8.190 nan 0.000 0.463 125 L N -0.445 120.927 121.223 0.248 0.000 2.127 125 L HA -0.193 4.147 4.340 0.000 0.000 0.211 125 L C 2.298 179.325 176.870 0.262 0.000 1.089 125 L CA 1.672 56.618 54.840 0.177 0.000 0.757 125 L CB -0.305 41.739 42.059 -0.026 0.000 0.899 125 L HN 0.353 nan 8.230 nan 0.000 0.434 126 L N -1.093 120.317 121.223 0.312 0.000 2.376 126 L HA -0.157 4.183 4.340 0.000 0.000 0.219 126 L C 2.569 179.566 176.870 0.211 0.000 1.133 126 L CA 0.422 55.436 54.840 0.290 0.000 0.816 126 L CB -0.310 41.852 42.059 0.172 0.000 0.933 126 L HN 0.349 nan 8.230 nan 0.000 0.449 127 Q N -1.074 118.824 119.800 0.162 0.000 2.123 127 Q HA -0.135 4.205 4.340 0.000 0.000 0.196 127 Q C 2.006 177.994 176.000 -0.020 0.000 0.958 127 Q CA 1.392 57.218 55.803 0.037 0.000 0.841 127 Q CB -0.311 28.406 28.738 -0.035 0.000 0.915 127 Q HN 0.505 nan 8.270 nan 0.000 0.455 128 W N 0.838 122.138 121.300 0.001 0.000 2.355 128 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 128 W C 2.406 178.909 176.519 -0.027 0.000 1.206 128 W CA 1.370 58.681 57.345 -0.056 0.000 1.284 128 W CB -0.710 28.677 29.460 -0.121 0.000 1.145 128 W HN 0.391 nan 8.180 nan 0.000 0.502 129 H N 0.604 119.770 119.070 0.160 0.000 2.387 129 H HA -0.200 4.356 4.556 0.000 0.000 0.299 129 H C 1.961 177.339 175.328 0.084 0.000 1.099 129 H CA 2.166 58.270 56.048 0.093 0.000 1.315 129 H CB -0.266 29.567 29.762 0.118 0.000 1.380 129 H HN 0.299 nan 8.280 nan 0.000 0.513 130 E N 0.178 120.493 120.200 0.193 0.000 2.077 130 E HA -0.175 4.175 4.350 0.000 0.000 0.193 130 E C 1.958 178.563 176.600 0.008 0.000 0.989 130 E CA 1.125 57.589 56.400 0.106 0.000 0.800 130 E CB 0.211 29.957 29.700 0.077 0.000 0.746 130 E HN 0.191 nan 8.360 nan 0.000 0.452 131 K N 0.431 120.810 120.400 -0.035 0.000 2.021 131 K HA 0.065 4.385 4.320 0.000 0.000 0.205 131 K C 1.884 178.457 176.600 -0.046 0.000 1.047 131 K CA 1.233 57.477 56.287 -0.072 0.000 0.943 131 K CB -0.614 31.784 32.500 -0.171 0.000 0.725 131 K HN 0.187 nan 8.250 nan 0.000 0.439 132 A N 0.927 123.734 122.820 -0.020 0.000 1.917 132 A HA -0.200 4.120 4.320 0.000 0.000 0.219 132 A C 2.130 179.683 177.584 -0.052 0.000 1.182 132 A CA 1.789 53.822 52.037 -0.007 0.000 0.633 132 A CB -0.750 18.265 19.000 0.024 0.000 0.819 132 A HN 0.270 nan 8.150 nan 0.000 0.448 133 L N -0.344 120.812 121.223 -0.113 0.000 2.017 133 L HA -0.031 4.309 4.340 0.000 0.000 0.208 133 L C 2.672 179.521 176.870 -0.035 0.000 1.073 133 L CA 2.316 57.094 54.840 -0.103 0.000 0.745 133 L CB -0.854 41.125 42.059 -0.134 0.000 0.894 133 L HN 0.330 nan 8.230 nan 0.000 0.432 134 A N -0.727 122.079 122.820 -0.024 0.000 2.024 134 A HA -0.088 4.232 4.320 0.000 0.000 0.220 134 A C 2.344 179.921 177.584 -0.011 0.000 1.164 134 A CA 1.903 53.933 52.037 -0.011 0.000 0.643 134 A CB -0.965 18.027 19.000 -0.013 0.000 0.806 134 A HN 0.612 nan 8.150 nan 0.000 0.451 135 A N -1.250 121.561 122.820 -0.014 0.000 1.924 135 A HA 0.366 4.686 4.320 0.000 0.000 0.211 135 A C 2.283 179.865 177.584 -0.003 0.000 1.198 135 A CA 1.370 53.403 52.037 -0.007 0.000 0.657 135 A CB -0.892 18.105 19.000 -0.004 0.000 0.852 135 A HN 0.633 nan 8.150 nan 0.000 0.454 136 G N -1.151 107.645 108.800 -0.006 0.000 2.492 136 G HA2 0.425 4.385 3.960 0.000 0.000 0.214 136 G HA3 0.425 4.385 3.960 0.000 0.000 0.214 136 G C 0.992 175.892 174.900 -0.001 0.000 1.147 136 G CA 0.697 45.796 45.100 -0.002 0.000 0.809 136 G HN 1.705 nan 8.290 nan 0.000 0.533 137 G N -1.346 107.452 108.800 -0.004 0.000 2.756 137 G HA2 -0.076 3.884 3.960 0.000 0.000 0.678 137 G HA3 -0.076 3.884 3.960 0.000 0.000 0.678 137 G C 0.783 175.689 174.900 0.011 0.000 1.349 137 G CA -0.031 45.072 45.100 0.004 0.000 0.847 137 G HN 0.918 nan 8.290 nan 0.000 0.548 138 V N 1.182 121.109 119.914 0.022 0.000 2.720 138 V HA 0.093 4.213 4.120 0.000 0.000 0.256 138 V C 2.680 178.787 176.094 0.021 0.000 1.082 138 V CA 3.268 65.589 62.300 0.035 0.000 1.101 138 V CB -0.809 31.038 31.823 0.040 0.000 0.693 138 V HN 1.908 nan 8.190 nan 0.000 0.479 139 G N -0.432 108.374 108.800 0.010 0.000 2.509 139 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 139 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 139 G C 1.707 176.604 174.900 -0.004 0.000 1.124 139 G CA 1.058 46.159 45.100 0.000 0.000 0.776 139 G HN 0.730 nan 8.290 nan 0.000 0.547 140 S N 0.275 115.976 115.700 0.002 0.000 2.428 140 S HA 0.068 4.538 4.470 0.000 0.000 0.230 140 S C 2.177 176.777 174.600 -0.001 0.000 1.014 140 S CA 0.551 58.752 58.200 0.002 0.000 0.957 140 S CB -0.183 63.021 63.200 0.007 0.000 0.784 140 S HN 0.345 nan 8.310 nan 0.000 0.499 141 I N 1.224 121.799 120.570 0.010 0.000 2.480 141 I HA -0.033 4.137 4.170 0.000 0.000 0.251 141 I C 2.299 178.367 176.117 -0.081 0.000 1.124 141 I CA 0.432 61.719 61.300 -0.022 0.000 1.444 141 I CB -0.366 37.675 38.000 0.069 0.000 1.098 141 I HN 0.152 nan 8.210 nan 0.000 0.428 142 V N 1.148 121.038 119.914 -0.041 0.000 2.332 142 V HA -0.284 3.836 4.120 0.000 0.000 0.248 142 V C 2.465 178.523 176.094 -0.059 0.000 1.055 142 V CA 1.916 64.188 62.300 -0.046 0.000 1.038 142 V CB -0.751 31.057 31.823 -0.025 0.000 0.651 142 V HN 0.386 nan 8.190 nan 0.000 0.450 143 R N -0.779 119.690 120.500 -0.052 0.000 2.280 143 R HA -0.020 4.320 4.340 0.000 0.000 0.207 143 R C 2.045 178.299 176.300 -0.077 0.000 1.043 143 R CA 0.632 56.700 56.100 -0.053 0.000 1.006 143 R CB -0.171 30.107 30.300 -0.037 0.000 0.885 143 R HN 0.419 nan 8.270 nan 0.000 0.467 144 V N 1.060 120.907 119.914 -0.112 0.000 2.379 144 V HA -0.174 3.946 4.120 0.000 0.000 0.245 144 V C 2.126 178.127 176.094 -0.155 0.000 1.044 144 V CA 1.457 63.661 62.300 -0.160 0.000 1.036 144 V CB -0.252 31.386 31.823 -0.308 0.000 0.664 144 V HN 0.278 nan 8.190 nan 0.000 0.453 145 L N 0.629 121.761 121.223 -0.153 0.000 2.156 145 L HA -0.095 4.245 4.340 0.000 0.000 0.208 145 L C 2.518 179.341 176.870 -0.077 0.000 1.095 145 L CA 1.889 56.660 54.840 -0.116 0.000 0.770 145 L CB -1.065 40.931 42.059 -0.104 0.000 0.914 145 L HN 0.540 nan 8.230 nan 0.000 0.439 146 T N -2.596 111.918 114.554 -0.068 0.000 3.100 146 T HA 0.281 4.631 4.350 0.000 0.000 0.253 146 T C 0.922 175.597 174.700 -0.041 0.000 1.118 146 T CA 0.157 62.227 62.100 -0.050 0.000 1.058 146 T CB -0.129 68.713 68.868 -0.044 0.000 0.953 146 T HN 0.191 nan 8.240 nan 0.000 0.515 147 A N 2.074 124.865 122.820 -0.049 0.000 2.491 147 A HA 0.399 4.719 4.320 0.000 0.000 0.261 147 A C 1.423 178.991 177.584 -0.026 0.000 1.101 147 A CA -0.569 51.443 52.037 -0.041 0.000 0.772 147 A CB 0.261 19.226 19.000 -0.058 0.000 1.043 147 A HN 0.209 nan 8.150 nan 0.000 0.501 148 R N 1.415 121.911 120.500 -0.008 0.000 2.189 148 R HA 0.050 4.390 4.340 0.000 0.000 0.203 148 R C -0.351 175.952 176.300 0.005 0.000 1.012 148 R CA 0.881 56.989 56.100 0.014 0.000 1.015 148 R CB -0.123 30.206 30.300 0.048 0.000 0.938 148 R HN 0.593 nan 8.270 nan 0.000 0.472 149 K N 0.759 121.154 120.400 -0.008 0.000 2.484 149 K HA 0.214 4.534 4.320 0.000 0.000 0.226 149 K C -0.551 176.027 176.600 -0.037 0.000 1.031 149 K CA -0.098 56.180 56.287 -0.016 0.000 1.026 149 K CB 1.784 34.277 32.500 -0.012 0.000 1.412 149 K HN -0.182 nan 8.250 nan 0.000 0.492 150 T N 0.176 114.702 114.554 -0.046 0.000 2.949 150 T HA 0.511 4.861 4.350 0.000 0.000 0.287 150 T C 0.176 174.823 174.700 -0.089 0.000 1.034 150 T CA -0.841 61.212 62.100 -0.078 0.000 1.018 150 T CB 0.773 69.594 68.868 -0.078 0.000 1.135 150 T HN 0.238 nan 8.240 nan 0.000 0.532 151 V N 0.000 119.820 119.914 -0.156 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.205 62.300 -0.158 0.000 1.235 151 V CB 0.000 31.574 31.823 -0.415 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556