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 1i9i_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVVTQTPLS LPVSLGDQAS IScRSSQSIV HSNGNSYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE PTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 V N 1.559 121.454 119.914 -0.031 0.000 2.357 2 V HA 0.494 4.620 4.120 0.010 0.000 0.281 2 V C -0.067 175.992 176.094 -0.059 0.000 1.015 2 V CA -0.682 61.571 62.300 -0.079 0.000 0.827 2 V CB 1.236 32.999 31.823 -0.100 0.000 1.018 2 V HN 0.317 nan 8.190 nan 0.000 0.432 3 V N 4.758 124.640 119.914 -0.053 0.000 2.581 3 V HA 0.650 4.776 4.120 0.010 0.000 0.303 3 V C -0.240 175.840 176.094 -0.024 0.000 1.041 3 V CA -0.720 61.567 62.300 -0.022 0.000 0.907 3 V CB 2.259 34.079 31.823 -0.004 0.000 0.994 3 V HN 0.566 nan 8.190 nan 0.000 0.442 4 V N 2.694 122.609 119.914 0.002 0.000 2.443 4 V HA 0.473 4.599 4.120 0.010 0.000 0.293 4 V C -0.096 176.030 176.094 0.053 0.000 1.021 4 V CA -0.347 61.961 62.300 0.013 0.000 0.848 4 V CB 1.950 33.768 31.823 -0.009 0.000 0.998 4 V HN 0.977 nan 8.190 nan 0.000 0.424 5 T N 4.700 119.289 114.554 0.058 0.000 2.794 5 T HA 0.527 4.883 4.350 0.010 0.000 0.280 5 T C -0.505 174.255 174.700 0.099 0.000 0.987 5 T CA -0.436 61.708 62.100 0.074 0.000 0.993 5 T CB 1.667 70.570 68.868 0.060 0.000 0.939 5 T HN 0.662 nan 8.240 nan 0.000 0.449 6 Q N 1.554 121.423 119.800 0.115 0.000 2.331 6 Q HA 0.540 4.886 4.340 0.010 0.000 0.267 6 Q C -1.097 174.979 176.000 0.128 0.000 1.006 6 Q CA -0.542 55.351 55.803 0.151 0.000 0.818 6 Q CB 1.420 30.263 28.738 0.174 0.000 1.276 6 Q HN 0.624 nan 8.270 nan 0.000 0.450 7 T N 5.220 119.856 114.554 0.135 0.000 2.848 7 T HA 0.553 4.909 4.350 0.010 0.000 0.285 7 T C -2.543 172.213 174.700 0.093 0.000 0.995 7 T CA -1.106 61.052 62.100 0.097 0.000 0.970 7 T CB 1.756 70.670 68.868 0.077 0.000 0.976 7 T HN 0.461 nan 8.240 nan 0.000 0.441 8 P HA 0.481 nan 4.420 nan 0.000 0.304 8 P C 0.635 177.971 177.300 0.061 0.000 1.310 8 P CA -0.750 62.384 63.100 0.056 0.000 0.796 8 P CB 1.519 33.243 31.700 0.039 0.000 1.297 9 L N -1.279 119.974 121.223 0.049 0.000 2.072 9 L HA 0.029 4.375 4.340 0.010 0.000 0.205 9 L C 1.568 178.465 176.870 0.045 0.000 1.079 9 L CA 1.570 56.437 54.840 0.045 0.000 0.752 9 L CB -0.510 41.571 42.059 0.035 0.000 0.906 9 L HN 0.375 nan 8.230 nan 0.000 0.436 10 S N -0.489 115.236 115.700 0.042 0.000 2.526 10 S HA 0.606 5.082 4.470 0.010 0.000 0.293 10 S C -1.181 173.448 174.600 0.048 0.000 1.092 10 S CA -0.569 57.661 58.200 0.050 0.000 0.980 10 S CB 1.779 65.004 63.200 0.041 0.000 1.048 10 S HN 0.059 nan 8.310 nan 0.000 0.483 11 L N 5.935 127.192 121.223 0.057 0.000 2.504 11 L HA 0.662 5.008 4.340 0.010 0.000 0.265 11 L C -2.925 173.977 176.870 0.052 0.000 0.975 11 L CA -1.638 53.227 54.840 0.041 0.000 0.864 11 L CB 1.652 43.721 42.059 0.015 0.000 1.212 11 L HN 0.370 nan 8.230 nan 0.000 0.416 12 P HA 0.448 nan 4.420 nan 0.000 0.279 12 P C -1.422 175.905 177.300 0.045 0.000 1.239 12 P CA -0.247 62.900 63.100 0.078 0.000 0.789 12 P CB 1.657 33.411 31.700 0.090 0.000 0.933 13 V N 2.430 122.368 119.914 0.041 0.000 2.969 13 V HA 0.353 4.480 4.120 0.010 0.000 0.304 13 V C -0.660 175.434 176.094 -0.000 0.000 1.192 13 V CA -0.401 61.903 62.300 0.007 0.000 0.962 13 V CB 2.406 34.215 31.823 -0.023 0.000 1.045 13 V HN 0.447 nan 8.190 nan 0.000 0.428 14 S N 5.373 121.067 115.700 -0.010 0.000 2.601 14 S HA 0.607 5.084 4.470 0.010 0.000 0.271 14 S C -0.230 174.349 174.600 -0.036 0.000 1.305 14 S CA -0.509 57.679 58.200 -0.020 0.000 1.022 14 S CB 1.041 64.233 63.200 -0.014 0.000 0.940 14 S HN 0.659 nan 8.310 nan 0.000 0.525 15 L N 2.132 123.329 121.223 -0.042 0.000 2.455 15 L HA 0.298 4.644 4.340 0.010 0.000 0.272 15 L C 1.555 178.399 176.870 -0.043 0.000 1.174 15 L CA 0.483 55.295 54.840 -0.045 0.000 0.869 15 L CB -0.246 41.785 42.059 -0.046 0.000 1.130 15 L HN 1.083 nan 8.230 nan 0.000 0.474 16 G N 1.705 110.474 108.800 -0.051 0.000 2.241 16 G HA2 -0.239 3.727 3.960 0.010 0.000 0.244 16 G HA3 -0.239 3.727 3.960 0.010 0.000 0.244 16 G C 0.219 175.085 174.900 -0.057 0.000 0.998 16 G CA 0.057 45.127 45.100 -0.051 0.000 0.621 16 G HN 0.609 nan 8.290 nan 0.000 0.519 17 D N 0.539 120.904 120.400 -0.057 0.000 2.478 17 D HA 0.591 5.238 4.640 0.010 0.000 0.269 17 D C 0.748 176.998 176.300 -0.083 0.000 1.232 17 D CA -0.053 53.912 54.000 -0.059 0.000 1.059 17 D CB 0.555 41.328 40.800 -0.046 0.000 1.104 17 D HN 0.465 nan 8.370 nan 0.000 0.566 18 Q N -0.682 119.068 119.800 -0.083 0.000 2.297 18 Q HA 0.733 5.079 4.340 0.010 0.000 0.268 18 Q C -1.105 174.830 176.000 -0.108 0.000 1.045 18 Q CA -1.166 54.571 55.803 -0.110 0.000 0.861 18 Q CB 2.132 30.810 28.738 -0.100 0.000 1.344 18 Q HN 0.393 nan 8.270 nan 0.000 0.452 19 A N 0.751 123.485 122.820 -0.144 0.000 2.498 19 A HA 0.785 5.111 4.320 0.010 0.000 0.298 19 A C -1.161 176.321 177.584 -0.169 0.000 1.075 19 A CA -0.623 51.328 52.037 -0.143 0.000 0.714 19 A CB 2.088 20.988 19.000 -0.166 0.000 1.299 19 A HN 0.498 nan 8.150 nan 0.000 0.407 20 S N 1.360 116.976 115.700 -0.139 0.000 2.733 20 S HA 0.527 5.003 4.470 0.010 0.000 0.294 20 S C -0.733 173.800 174.600 -0.112 0.000 1.149 20 S CA -0.456 57.659 58.200 -0.141 0.000 1.034 20 S CB 0.739 63.885 63.200 -0.090 0.000 1.015 20 S HN 0.523 nan 8.310 nan 0.000 0.486 21 I N 2.561 123.033 120.570 -0.164 0.000 2.385 21 I HA 0.456 4.632 4.170 0.010 0.000 0.294 21 I C 0.433 176.608 176.117 0.096 0.000 0.988 21 I CA -0.324 60.948 61.300 -0.047 0.000 1.265 21 I CB 1.440 39.383 38.000 -0.095 0.000 1.388 21 I HN 0.430 nan 8.210 nan 0.000 0.480 22 S N 4.358 120.179 115.700 0.201 0.000 2.501 22 S HA 0.486 4.962 4.470 0.010 0.000 0.301 22 S C -0.699 174.113 174.600 0.354 0.000 1.096 22 S CA -0.494 57.862 58.200 0.259 0.000 1.063 22 S CB 1.913 65.197 63.200 0.141 0.000 1.042 22 S HN 0.764 nan 8.310 nan 0.000 0.494 23 c N 4.268 123.101 118.600 0.389 0.000 2.446 23 c HA 0.678 5.255 4.570 0.010 0.000 0.329 23 c C -0.456 173.772 174.090 0.230 0.000 1.166 23 c CA -0.640 55.854 56.329 0.276 0.000 1.341 23 c CB 0.267 42.871 42.510 0.156 0.000 1.970 23 c HN 1.024 nan 8.230 nan 0.000 0.452 24 R N 4.127 124.712 120.500 0.142 0.000 2.494 24 R HA 0.686 5.032 4.340 0.010 0.000 0.305 24 R C 0.049 176.394 176.300 0.075 0.000 0.959 24 R CA 0.029 56.188 56.100 0.098 0.000 0.864 24 R CB 1.696 32.029 30.300 0.056 0.000 1.159 24 R HN 0.922 nan 8.270 nan 0.000 0.446 25 S N 1.510 117.256 115.700 0.076 0.000 2.745 25 S HA 0.284 4.761 4.470 0.010 0.000 0.292 25 S C 0.169 174.757 174.600 -0.021 0.000 1.133 25 S CA -0.597 57.613 58.200 0.016 0.000 0.998 25 S CB 1.657 64.876 63.200 0.032 0.000 1.087 25 S HN 0.634 nan 8.310 nan 0.000 0.551 26 S N -0.307 115.354 115.700 -0.065 0.000 2.449 26 S HA 0.499 4.975 4.470 0.010 0.000 0.237 26 S C -0.279 174.281 174.600 -0.066 0.000 1.214 26 S CA -0.539 57.629 58.200 -0.053 0.000 1.226 26 S CB -0.895 62.278 63.200 -0.046 0.000 0.904 26 S HN 0.852 nan 8.310 nan 0.000 0.490 27 Q N -0.062 119.701 119.800 -0.062 0.000 2.975 27 Q HA 0.111 4.457 4.340 0.010 0.000 0.264 27 Q C -1.650 174.352 176.000 0.004 0.000 0.957 27 Q CA -0.315 55.469 55.803 -0.031 0.000 0.838 27 Q CB 0.074 28.793 28.738 -0.031 0.000 1.955 27 Q HN 0.342 nan 8.270 nan 0.000 0.519 28 S N 2.804 118.537 115.700 0.055 0.000 2.525 28 S HA 0.143 4.619 4.470 0.010 0.000 0.285 28 S C 0.810 175.521 174.600 0.184 0.000 1.283 28 S CA -0.156 58.099 58.200 0.091 0.000 1.072 28 S CB 0.100 63.342 63.200 0.070 0.000 0.867 28 S HN 0.389 nan 8.310 nan 0.000 0.492 29 I N 3.571 124.275 120.570 0.224 0.000 3.688 29 I HA 0.016 4.192 4.170 0.010 0.000 0.307 29 I C 1.080 177.327 176.117 0.217 0.000 1.287 29 I CA 0.129 61.617 61.300 0.313 0.000 1.192 29 I CB -1.517 36.674 38.000 0.318 0.000 1.043 29 I HN 0.469 nan 8.210 nan 0.000 0.442 30 V N -1.289 118.717 119.914 0.152 0.000 2.085 30 V HA 0.002 4.128 4.120 0.010 0.000 0.282 30 V C 1.643 177.778 176.094 0.067 0.000 1.787 30 V CA -0.100 62.259 62.300 0.098 0.000 1.715 30 V CB -1.677 30.186 31.823 0.066 0.000 1.501 30 V HN 0.442 nan 8.190 nan 0.000 0.506 31 H N 3.852 122.860 119.070 -0.103 0.000 1.453 31 H HA -0.404 4.158 4.556 0.010 0.000 0.090 31 H C 1.929 177.142 175.328 -0.193 0.000 1.107 31 H CA 3.720 59.632 56.048 -0.227 0.000 1.901 31 H CB -0.730 28.878 29.762 -0.255 0.000 2.257 31 H HN 1.015 nan 8.280 nan 0.000 0.961 32 S N -3.018 112.645 115.700 -0.062 0.000 2.208 32 S HA 0.063 4.539 4.470 0.010 0.000 0.234 32 S C 0.456 175.051 174.600 -0.009 0.000 0.907 32 S CA 0.395 58.533 58.200 -0.104 0.000 1.616 32 S CB -0.316 62.752 63.200 -0.219 0.000 1.218 32 S HN 0.770 nan 8.310 nan 0.000 0.588 33 N N 0.350 119.093 118.700 0.072 0.000 1.900 33 N HA 0.521 5.268 4.740 0.010 0.000 0.227 33 N C 0.819 176.364 175.510 0.058 0.000 1.411 33 N CA 0.430 53.519 53.050 0.065 0.000 0.780 33 N CB 0.745 39.274 38.487 0.070 0.000 1.082 33 N HN 0.546 nan 8.380 nan 0.000 0.505 34 G N -0.067 108.769 108.800 0.059 0.000 2.838 34 G HA2 0.075 4.041 3.960 0.010 0.000 0.118 34 G HA3 0.075 4.041 3.960 0.010 0.000 0.118 34 G C -1.011 173.881 174.900 -0.012 0.000 1.028 34 G CA -0.432 44.678 45.100 0.018 0.000 1.360 34 G HN 0.094 nan 8.290 nan 0.000 0.575 35 N N 0.920 119.568 118.700 -0.087 0.000 2.317 35 N HA 0.487 5.233 4.740 0.010 0.000 0.245 35 N C -0.579 174.851 175.510 -0.132 0.000 1.294 35 N CA 0.573 53.581 53.050 -0.069 0.000 0.924 35 N CB 1.057 39.543 38.487 -0.000 0.000 1.186 35 N HN 0.305 nan 8.380 nan 0.000 0.495 36 S N 0.246 115.957 115.700 0.019 0.000 2.473 36 S HA 0.314 4.790 4.470 0.010 0.000 0.307 36 S C -0.438 174.279 174.600 0.194 0.000 1.094 36 S CA -0.597 57.640 58.200 0.062 0.000 1.070 36 S CB 0.770 64.049 63.200 0.131 0.000 1.019 36 S HN 0.371 nan 8.310 nan 0.000 0.480 37 Y N 2.961 123.232 120.300 -0.048 0.000 2.667 37 Y HA 0.230 4.784 4.550 0.008 0.000 0.340 37 Y C -0.016 175.750 175.900 -0.223 0.000 1.303 37 Y CA -0.638 57.409 58.100 -0.088 0.000 1.769 37 Y CB 0.190 38.648 38.460 -0.004 0.000 1.804 37 Y HN 0.292 nan 8.280 nan 0.000 0.451 38 L N 3.257 124.370 121.223 -0.183 0.000 2.307 38 L HA 0.483 4.829 4.340 0.010 0.000 0.284 38 L C -0.696 175.975 176.870 -0.331 0.000 1.023 38 L CA -0.296 54.261 54.840 -0.473 0.000 0.810 38 L CB 1.547 42.998 42.059 -1.013 0.000 1.231 38 L HN 0.532 nan 8.230 nan 0.000 0.423 39 E N 3.668 123.656 120.200 -0.353 0.000 2.343 39 E HA 0.418 4.775 4.350 0.010 0.000 0.270 39 E C -1.882 174.450 176.600 -0.447 0.000 0.895 39 E CA -0.425 55.810 56.400 -0.276 0.000 0.767 39 E CB 2.036 31.662 29.700 -0.124 0.000 1.248 39 E HN 0.487 nan 8.360 nan 0.000 0.440 40 W N 1.360 122.522 121.300 -0.230 0.000 2.656 40 W HA 0.467 5.131 4.660 0.007 0.000 0.327 40 W C -1.059 175.301 176.519 -0.266 0.000 1.041 40 W CA -0.443 56.852 57.345 -0.083 0.000 1.229 40 W CB 1.054 30.543 29.460 0.047 0.000 1.397 40 W HN 0.427 nan 8.180 nan 0.000 0.479 41 Y N 3.025 123.599 120.300 0.457 0.000 2.499 41 Y HA 0.649 5.207 4.550 0.012 0.000 0.347 41 Y C -0.606 175.437 175.900 0.237 0.000 0.987 41 Y CA -1.391 56.874 58.100 0.275 0.000 1.044 41 Y CB 1.793 40.386 38.460 0.221 0.000 1.245 41 Y HN 0.187 nan 8.280 nan 0.000 0.461 42 L N 2.807 124.144 121.223 0.190 0.000 2.365 42 L HA 0.570 4.916 4.340 0.010 0.000 0.273 42 L C -1.117 175.733 176.870 -0.033 0.000 1.000 42 L CA -0.663 54.086 54.840 -0.152 0.000 0.819 42 L CB 2.068 43.876 42.059 -0.420 0.000 1.284 42 L HN 0.745 nan 8.230 nan 0.000 0.418 43 Q N 4.204 123.985 119.800 -0.033 0.000 2.347 43 Q HA 0.397 4.743 4.340 0.010 0.000 0.265 43 Q C -1.213 174.770 176.000 -0.028 0.000 1.024 43 Q CA -0.628 55.185 55.803 0.016 0.000 0.731 43 Q CB 1.157 29.966 28.738 0.119 0.000 1.245 43 Q HN 0.673 nan 8.270 nan 0.000 0.472 44 K N 4.412 124.790 120.400 -0.037 0.000 2.270 44 K HA 0.310 4.636 4.320 0.010 0.000 0.276 44 K C -2.256 174.342 176.600 -0.004 0.000 1.023 44 K CA -1.670 54.603 56.287 -0.024 0.000 0.955 44 K CB 0.592 33.081 32.500 -0.018 0.000 0.975 44 K HN 0.480 nan 8.250 nan 0.000 0.471 45 P HA -0.145 nan 4.420 nan 0.000 0.261 45 P C 0.557 177.860 177.300 0.005 0.000 1.173 45 P CA 0.896 64.005 63.100 0.015 0.000 0.760 45 P CB 0.458 32.170 31.700 0.020 0.000 0.783 46 G N 1.908 110.711 108.800 0.006 0.000 2.179 46 G HA2 -0.238 3.728 3.960 0.010 0.000 0.260 46 G HA3 -0.238 3.728 3.960 0.010 0.000 0.260 46 G C 0.114 175.007 174.900 -0.012 0.000 0.977 46 G CA 0.120 45.219 45.100 -0.003 0.000 0.641 46 G HN 0.630 nan 8.290 nan 0.000 0.533 47 Q N -0.371 119.421 119.800 -0.014 0.000 2.712 47 Q HA 0.701 5.047 4.340 0.010 0.000 0.267 47 Q C -0.206 175.772 176.000 -0.037 0.000 1.062 47 Q CA -0.532 55.258 55.803 -0.023 0.000 0.888 47 Q CB 1.472 30.199 28.738 -0.018 0.000 1.374 47 Q HN 0.241 nan 8.270 nan 0.000 0.498 48 S N 1.349 117.021 115.700 -0.047 0.000 2.616 48 S HA 0.421 4.898 4.470 0.010 0.000 0.277 48 S C -2.359 172.196 174.600 -0.076 0.000 1.234 48 S CA -1.080 57.074 58.200 -0.076 0.000 1.028 48 S CB 0.639 63.792 63.200 -0.078 0.000 0.988 48 S HN 0.315 nan 8.310 nan 0.000 0.522 49 P HA 0.198 nan 4.420 nan 0.000 0.269 49 P C -0.821 176.455 177.300 -0.040 0.000 1.215 49 P CA -0.265 62.770 63.100 -0.108 0.000 0.780 49 P CB 0.252 31.768 31.700 -0.307 0.000 0.898 50 K N 1.356 121.801 120.400 0.075 0.000 2.464 50 K HA 0.577 4.903 4.320 0.010 0.000 0.253 50 K C -1.224 175.509 176.600 0.222 0.000 0.933 50 K CA -1.242 55.106 56.287 0.102 0.000 0.801 50 K CB 1.181 33.709 32.500 0.047 0.000 1.271 50 K HN 0.104 nan 8.250 nan 0.000 0.430 51 L N 3.766 125.058 121.223 0.115 0.000 2.462 51 L HA 0.133 4.479 4.340 0.010 0.000 0.272 51 L C -0.019 176.813 176.870 -0.062 0.000 1.166 51 L CA 0.236 55.013 54.840 -0.105 0.000 0.880 51 L CB 0.164 41.937 42.059 -0.477 0.000 1.142 51 L HN 0.913 nan 8.230 nan 0.000 0.473 52 L N 5.016 126.196 121.223 -0.073 0.000 2.435 52 L HA 0.353 4.700 4.340 0.010 0.000 0.195 52 L C 0.101 177.025 176.870 0.090 0.000 1.072 52 L CA 0.187 55.021 54.840 -0.011 0.000 0.833 52 L CB 0.258 42.286 42.059 -0.051 0.000 1.081 52 L HN 0.474 nan 8.230 nan 0.000 0.485 53 I N -0.851 119.775 120.570 0.093 0.000 2.656 53 I HA 0.247 4.424 4.170 0.010 0.000 0.292 53 I C -1.364 174.813 176.117 0.101 0.000 1.144 53 I CA -0.796 60.583 61.300 0.131 0.000 1.038 53 I CB 2.419 40.528 38.000 0.181 0.000 1.244 53 I HN -0.045 nan 8.210 nan 0.000 0.420 54 Y N 2.351 122.644 120.300 -0.012 0.000 2.602 54 Y HA 0.594 5.151 4.550 0.011 0.000 0.342 54 Y C -0.005 175.872 175.900 -0.038 0.000 1.029 54 Y CA -2.055 55.995 58.100 -0.083 0.000 1.080 54 Y CB 1.020 39.401 38.460 -0.131 0.000 1.284 54 Y HN 0.496 nan 8.280 nan 0.000 0.485 55 K N 1.878 122.267 120.400 -0.018 0.000 3.148 55 K HA -0.232 4.095 4.320 0.010 0.000 0.267 55 K C 0.209 176.776 176.600 -0.055 0.000 0.996 55 K CA 0.829 57.101 56.287 -0.025 0.000 0.737 55 K CB -1.432 31.053 32.500 -0.024 0.000 1.308 55 K HN 0.887 nan 8.250 nan 0.000 0.470 56 V N -3.182 116.701 119.914 -0.051 0.000 0.481 56 V HA -0.445 3.681 4.120 0.010 0.000 0.092 56 V C 0.805 176.957 176.094 0.098 0.000 2.400 56 V CA 2.588 64.906 62.300 0.030 0.000 3.646 56 V CB -1.303 30.588 31.823 0.114 0.000 0.927 56 V HN 0.866 nan 8.190 nan 0.000 0.973 57 S N -0.987 114.714 115.700 0.002 0.000 2.977 57 S HA 0.343 4.819 4.470 0.010 0.000 0.250 57 S C -0.262 174.270 174.600 -0.114 0.000 1.005 57 S CA -0.276 57.920 58.200 -0.008 0.000 1.081 57 S CB 0.038 63.253 63.200 0.026 0.000 1.018 57 S HN 0.655 nan 8.310 nan 0.000 0.539 58 N N 2.476 120.993 118.700 -0.304 0.000 2.437 58 N HA 0.242 4.988 4.740 0.010 0.000 0.259 58 N C -0.644 174.650 175.510 -0.359 0.000 0.983 58 N CA -0.325 52.417 53.050 -0.514 0.000 0.937 58 N CB 1.442 39.202 38.487 -1.213 0.000 1.122 58 N HN 0.377 nan 8.380 nan 0.000 0.499 59 R N 2.104 122.554 120.500 -0.083 0.000 2.401 59 R HA 0.111 4.458 4.340 0.010 0.000 0.299 59 R C -0.419 176.027 176.300 0.245 0.000 1.064 59 R CA -0.238 55.911 56.100 0.082 0.000 1.000 59 R CB 0.353 30.697 30.300 0.072 0.000 0.973 59 R HN 0.346 nan 8.270 nan 0.000 0.438 60 F N 2.325 122.374 119.950 0.164 0.000 2.389 60 F HA 0.144 4.676 4.527 0.009 0.000 0.337 60 F C 0.132 175.991 175.800 0.098 0.000 1.112 60 F CA -0.052 58.073 58.000 0.208 0.000 1.192 60 F CB 1.180 40.269 39.000 0.148 0.000 1.185 60 F HN 0.421 nan 8.300 nan 0.000 0.552 61 S N 3.372 118.650 115.700 -0.704 0.000 2.626 61 S HA 0.338 4.814 4.470 0.010 0.000 0.303 61 S C 0.956 175.338 174.600 -0.363 0.000 1.256 61 S CA 1.067 58.958 58.200 -0.515 0.000 1.069 61 S CB -0.189 62.658 63.200 -0.587 0.000 0.807 61 S HN 1.316 nan 8.310 nan 0.000 0.500 62 G N 2.020 110.730 108.800 -0.149 0.000 2.213 62 G HA2 -0.240 3.726 3.960 0.010 0.000 0.236 62 G HA3 -0.240 3.726 3.960 0.010 0.000 0.236 62 G C 0.091 174.993 174.900 0.003 0.000 0.991 62 G CA -0.086 44.976 45.100 -0.062 0.000 0.629 62 G HN 0.748 nan 8.290 nan 0.000 0.517 63 V N 2.936 122.862 119.914 0.021 0.000 2.461 63 V HA 0.421 4.547 4.120 0.010 0.000 0.275 63 V C -1.136 175.032 176.094 0.124 0.000 1.047 63 V CA -1.226 61.105 62.300 0.052 0.000 0.955 63 V CB 1.207 33.055 31.823 0.042 0.000 0.988 63 V HN 0.144 nan 8.190 nan 0.000 0.471 64 P HA 0.010 nan 4.420 nan 0.000 0.269 64 P C 0.603 178.051 177.300 0.247 0.000 1.211 64 P CA -0.075 63.168 63.100 0.238 0.000 0.781 64 P CB 0.466 32.352 31.700 0.311 0.000 0.877 65 D N 2.343 122.819 120.400 0.127 0.000 2.269 65 D HA -0.152 4.495 4.640 0.010 0.000 0.208 65 D C 1.205 177.531 176.300 0.043 0.000 0.963 65 D CA 1.002 55.051 54.000 0.081 0.000 0.864 65 D CB -0.311 40.510 40.800 0.035 0.000 0.936 65 D HN 0.304 nan 8.370 nan 0.000 0.505 66 R N -0.373 120.120 120.500 -0.012 0.000 2.154 66 R HA -0.087 4.259 4.340 0.010 0.000 0.248 66 R C 0.331 176.453 176.300 -0.295 0.000 1.155 66 R CA 0.634 56.612 56.100 -0.203 0.000 0.979 66 R CB -0.447 29.626 30.300 -0.378 0.000 0.869 66 R HN 0.227 nan 8.270 nan 0.000 0.452 67 F N 0.260 120.194 119.950 -0.027 0.000 2.410 67 F HA 0.219 4.751 4.527 0.009 0.000 0.348 67 F C 0.407 176.171 175.800 -0.061 0.000 1.106 67 F CA -0.078 57.892 58.000 -0.050 0.000 1.163 67 F CB 1.569 40.568 39.000 -0.002 0.000 1.129 67 F HN -0.258 nan 8.300 nan 0.000 0.516 68 S N 0.833 116.560 115.700 0.045 0.000 2.536 68 S HA 0.745 5.221 4.470 0.010 0.000 0.271 68 S C -0.297 174.269 174.600 -0.057 0.000 1.134 68 S CA -0.909 57.292 58.200 0.001 0.000 0.897 68 S CB 1.956 65.143 63.200 -0.022 0.000 1.094 68 S HN 0.903 nan 8.310 nan 0.000 0.473 69 G N 0.985 109.781 108.800 -0.006 0.000 2.473 69 G HA2 0.832 4.798 3.960 0.010 0.000 0.321 69 G HA3 0.832 4.798 3.960 0.010 0.000 0.321 69 G C -0.633 174.333 174.900 0.111 0.000 1.200 69 G CA -0.429 44.695 45.100 0.040 0.000 0.963 69 G HN 1.142 nan 8.290 nan 0.000 0.483 70 S N -1.405 114.422 115.700 0.211 0.000 2.671 70 S HA 0.891 5.367 4.470 0.010 0.000 0.270 70 S C -0.005 174.786 174.600 0.318 0.000 1.166 70 S CA 0.372 58.695 58.200 0.206 0.000 0.868 70 S CB 1.084 64.344 63.200 0.100 0.000 1.190 70 S HN 2.723 nan 8.310 nan 0.000 0.494 71 G N -0.150 108.759 108.800 0.183 0.000 2.434 71 G HA2 0.470 4.436 3.960 0.010 0.000 0.671 71 G HA3 0.470 4.436 3.960 0.010 0.000 0.671 71 G C -0.446 174.430 174.900 -0.040 0.000 1.280 71 G CA 0.317 45.431 45.100 0.024 0.000 0.975 71 G HN 2.544 nan 8.290 nan 0.000 0.510 72 S N -1.824 113.636 115.700 -0.399 0.000 2.615 72 S HA 0.897 5.373 4.470 0.010 0.000 0.268 72 S C 1.320 175.666 174.600 -0.424 0.000 1.146 72 S CA 0.674 58.723 58.200 -0.252 0.000 0.818 72 S CB 1.152 64.321 63.200 -0.051 0.000 1.111 72 S HN 3.070 nan 8.310 nan 0.000 0.465 73 G N 1.426 110.133 108.800 -0.155 0.000 2.793 73 G HA2 -0.359 3.608 3.960 0.010 0.000 0.334 73 G HA3 -0.359 3.608 3.960 0.010 0.000 0.334 73 G C 0.870 175.672 174.900 -0.163 0.000 1.186 73 G CA 1.302 46.337 45.100 -0.108 0.000 0.960 73 G HN 1.651 nan 8.290 nan 0.000 0.562 74 T N 1.151 115.568 114.554 -0.228 0.000 2.971 74 T HA 0.347 4.704 4.350 0.010 0.000 0.252 74 T C -0.238 174.307 174.700 -0.259 0.000 1.022 74 T CA 0.943 62.946 62.100 -0.162 0.000 0.980 74 T CB 0.197 69.020 68.868 -0.074 0.000 1.044 74 T HN 0.461 nan 8.240 nan 0.000 0.501 75 D N 0.931 121.068 120.400 -0.438 0.000 2.344 75 D HA 0.527 5.173 4.640 0.010 0.000 0.239 75 D C -1.086 174.871 176.300 -0.571 0.000 1.064 75 D CA -0.253 53.546 54.000 -0.334 0.000 0.829 75 D CB 0.901 41.603 40.800 -0.164 0.000 1.129 75 D HN 0.077 nan 8.370 nan 0.000 0.506 76 F N 0.637 120.666 119.950 0.132 0.000 2.546 76 F HA 0.598 5.129 4.527 0.006 0.000 0.320 76 F C 0.430 176.429 175.800 0.332 0.000 1.076 76 F CA -0.664 57.471 58.000 0.224 0.000 0.928 76 F CB 2.313 41.450 39.000 0.229 0.000 1.189 76 F HN -0.016 nan 8.300 nan 0.000 0.465 77 T N 3.600 118.442 114.554 0.479 0.000 2.928 77 T HA 0.488 4.844 4.350 0.010 0.000 0.296 77 T C -1.564 173.111 174.700 -0.042 0.000 1.000 77 T CA -0.452 61.787 62.100 0.233 0.000 0.989 77 T CB 1.572 70.491 68.868 0.086 0.000 1.005 77 T HN 0.410 nan 8.240 nan 0.000 0.442 78 L N 3.436 124.346 121.223 -0.522 0.000 2.282 78 L HA 0.705 5.051 4.340 0.010 0.000 0.288 78 L C -0.284 176.304 176.870 -0.472 0.000 1.033 78 L CA -0.265 54.037 54.840 -0.897 0.000 0.807 78 L CB 0.886 41.851 42.059 -1.824 0.000 1.209 78 L HN 0.530 nan 8.230 nan 0.000 0.423 79 K N 5.424 125.635 120.400 -0.315 0.000 2.259 79 K HA 0.660 4.986 4.320 0.010 0.000 0.252 79 K C -1.497 174.946 176.600 -0.262 0.000 0.936 79 K CA -0.608 55.536 56.287 -0.238 0.000 0.810 79 K CB 1.278 33.684 32.500 -0.156 0.000 1.143 79 K HN 0.718 nan 8.250 nan 0.000 0.427 80 I N 3.146 123.535 120.570 -0.302 0.000 2.448 80 I HA 0.176 4.352 4.170 0.010 0.000 0.281 80 I C -0.484 175.440 176.117 -0.322 0.000 1.027 80 I CA -0.660 60.385 61.300 -0.426 0.000 1.111 80 I CB 1.927 39.641 38.000 -0.476 0.000 1.236 80 I HN 0.533 nan 8.210 nan 0.000 0.452 81 S N 4.529 120.048 115.700 -0.301 0.000 2.652 81 S HA 0.424 4.900 4.470 0.010 0.000 0.270 81 S C 0.149 174.628 174.600 -0.201 0.000 1.243 81 S CA -0.825 57.253 58.200 -0.203 0.000 0.999 81 S CB 0.642 63.750 63.200 -0.154 0.000 0.973 81 S HN 0.611 nan 8.310 nan 0.000 0.544 82 R N 0.116 120.534 120.500 -0.137 0.000 2.590 82 R HA -0.137 4.209 4.340 0.010 0.000 0.245 82 R C -0.800 175.423 176.300 -0.129 0.000 0.853 82 R CA -0.158 55.876 56.100 -0.110 0.000 0.659 82 R CB -1.910 28.337 30.300 -0.088 0.000 1.580 82 R HN 0.316 nan 8.270 nan 0.000 0.531 83 V N 2.192 122.031 119.914 -0.124 0.000 2.655 83 V HA -0.001 4.125 4.120 0.010 0.000 0.300 83 V C 1.117 177.171 176.094 -0.066 0.000 1.044 83 V CA 0.467 62.699 62.300 -0.114 0.000 1.095 83 V CB 1.059 32.824 31.823 -0.097 0.000 0.952 83 V HN 0.475 nan 8.190 nan 0.000 0.485 84 E N 2.288 122.464 120.200 -0.039 0.000 2.249 84 E HA 0.598 4.954 4.350 0.010 0.000 0.263 84 E C 0.916 177.520 176.600 0.006 0.000 0.950 84 E CA -0.330 56.063 56.400 -0.012 0.000 0.827 84 E CB 1.708 31.413 29.700 0.008 0.000 1.220 84 E HN 0.629 nan 8.360 nan 0.000 0.411 85 A N 1.473 124.289 122.820 -0.006 0.000 1.940 85 A HA -0.238 4.088 4.320 0.010 0.000 0.219 85 A C 1.654 179.247 177.584 0.016 0.000 1.176 85 A CA 1.721 53.751 52.037 -0.013 0.000 0.631 85 A CB -0.564 18.415 19.000 -0.035 0.000 0.814 85 A HN 0.712 nan 8.150 nan 0.000 0.446 86 E N 0.173 120.394 120.200 0.035 0.000 2.333 86 E HA -0.145 4.212 4.350 0.010 0.000 0.198 86 E C 0.676 177.340 176.600 0.107 0.000 1.007 86 E CA 0.924 57.358 56.400 0.056 0.000 0.845 86 E CB -0.140 29.596 29.700 0.061 0.000 0.766 86 E HN 0.543 nan 8.360 nan 0.000 0.507 87 D N 0.813 121.304 120.400 0.152 0.000 2.363 87 D HA -0.016 4.630 4.640 0.010 0.000 0.220 87 D C 0.525 176.998 176.300 0.287 0.000 0.994 87 D CA 0.224 54.393 54.000 0.281 0.000 0.890 87 D CB -0.195 40.781 40.800 0.293 0.000 0.906 87 D HN 0.170 nan 8.370 nan 0.000 0.530 88 L N -0.898 120.423 121.223 0.162 0.000 2.426 88 L HA 0.586 4.933 4.340 0.010 0.000 0.271 88 L C 0.671 177.604 176.870 0.103 0.000 1.169 88 L CA 0.179 55.109 54.840 0.150 0.000 0.836 88 L CB 0.906 43.004 42.059 0.066 0.000 1.112 88 L HN 0.013 nan 8.230 nan 0.000 0.465 89 G N 1.399 110.266 108.800 0.112 0.000 2.368 89 G HA2 0.347 4.313 3.960 0.010 0.000 0.269 89 G HA3 0.347 4.313 3.960 0.010 0.000 0.269 89 G C -1.717 173.190 174.900 0.012 0.000 1.291 89 G CA -0.330 44.777 45.100 0.012 0.000 0.903 89 G HN 0.677 nan 8.290 nan 0.000 0.483 90 V N 1.154 121.020 119.914 -0.081 0.000 2.357 90 V HA 0.523 4.649 4.120 0.010 0.000 0.284 90 V C -1.036 174.913 176.094 -0.241 0.000 1.018 90 V CA -0.587 61.645 62.300 -0.113 0.000 0.841 90 V CB 0.781 32.522 31.823 -0.136 0.000 0.991 90 V HN 0.534 nan 8.190 nan 0.000 0.437 91 Y N 4.698 124.954 120.300 -0.074 0.000 2.316 91 Y HA 0.567 5.123 4.550 0.010 0.000 0.331 91 Y C -0.235 175.683 175.900 0.030 0.000 1.083 91 Y CA -0.202 57.961 58.100 0.105 0.000 1.206 91 Y CB 0.906 39.482 38.460 0.192 0.000 1.195 91 Y HN 0.527 nan 8.280 nan 0.000 0.497 92 Y N 1.511 122.112 120.300 0.500 0.000 2.462 92 Y HA 0.551 5.106 4.550 0.010 0.000 0.346 92 Y C -0.099 176.054 175.900 0.422 0.000 0.976 92 Y CA -1.455 56.912 58.100 0.446 0.000 1.044 92 Y CB 1.413 40.112 38.460 0.399 0.000 1.230 92 Y HN 0.703 nan 8.280 nan 0.000 0.455 93 c N 1.105 119.864 118.600 0.266 0.000 2.397 93 c HA 0.836 5.413 4.570 0.010 0.000 0.343 93 c C -0.856 173.254 174.090 0.033 0.000 1.188 93 c CA -1.185 54.943 56.329 -0.335 0.000 1.992 93 c CB 0.554 42.379 42.510 -1.142 0.000 2.358 93 c HN 0.753 nan 8.230 nan 0.000 0.518 94 F N 1.578 121.353 119.950 -0.293 0.000 2.556 94 F HA 0.618 5.151 4.527 0.011 0.000 0.314 94 F C -0.484 175.119 175.800 -0.328 0.000 1.106 94 F CA -0.450 57.346 58.000 -0.341 0.000 0.911 94 F CB 1.873 40.705 39.000 -0.279 0.000 1.190 94 F HN 0.795 nan 8.300 nan 0.000 0.448 95 Q N 3.042 122.189 119.800 -1.088 0.000 2.333 95 Q HA 0.599 4.945 4.340 0.010 0.000 0.265 95 Q C -0.068 175.247 176.000 -1.142 0.000 0.989 95 Q CA 0.047 55.358 55.803 -0.819 0.000 0.842 95 Q CB 1.739 30.192 28.738 -0.475 0.000 1.262 95 Q HN 0.892 nan 8.270 nan 0.000 0.451 96 G N 1.305 109.719 108.800 -0.644 0.000 3.146 96 G HA2 0.029 3.995 3.960 0.010 0.000 0.238 96 G HA3 0.029 3.995 3.960 0.010 0.000 0.238 96 G C 0.682 175.589 174.900 0.012 0.000 1.022 96 G CA 0.160 45.041 45.100 -0.364 0.000 0.880 96 G HN 0.615 nan 8.290 nan 0.000 0.533 97 S N 0.564 116.321 115.700 0.096 0.000 2.402 97 S HA 0.020 4.497 4.470 0.010 0.000 0.229 97 S C 0.785 175.299 174.600 -0.143 0.000 1.021 97 S CA 0.777 58.992 58.200 0.025 0.000 0.974 97 S CB -0.101 63.142 63.200 0.072 0.000 0.800 97 S HN 0.574 nan 8.310 nan 0.000 0.484 98 H N -0.917 118.080 119.070 -0.122 0.000 2.676 98 H HA 0.625 5.187 4.556 0.009 0.000 0.352 98 H C -0.510 174.764 175.328 -0.089 0.000 1.193 98 H CA -0.926 55.060 56.048 -0.104 0.000 1.243 98 H CB 0.549 30.256 29.762 -0.092 0.000 1.751 98 H HN -0.130 nan 8.280 nan 0.000 0.567 99 V N 3.601 123.552 119.914 0.061 0.000 2.398 99 V HA 0.326 4.453 4.120 0.010 0.000 0.286 99 V C -1.901 174.210 176.094 0.028 0.000 1.026 99 V CA -1.367 60.948 62.300 0.025 0.000 0.868 99 V CB 1.224 33.050 31.823 0.006 0.000 0.982 99 V HN 0.730 nan 8.190 nan 0.000 0.443 100 P HA 0.486 nan 4.420 nan 0.000 0.282 100 P C -2.955 174.341 177.300 -0.007 0.000 1.259 100 P CA -2.301 60.812 63.100 0.021 0.000 0.826 100 P CB 1.014 32.735 31.700 0.036 0.000 1.064 101 P HA 0.155 nan 4.420 nan 0.000 0.268 101 P C -0.298 176.959 177.300 -0.071 0.000 1.205 101 P CA 0.515 63.535 63.100 -0.133 0.000 0.771 101 P CB 0.234 31.977 31.700 0.073 0.000 0.858 102 T N -0.587 113.790 114.554 -0.294 0.000 2.900 102 T HA 0.651 5.007 4.350 0.010 0.000 0.303 102 T C -0.926 173.736 174.700 -0.063 0.000 1.142 102 T CA -0.699 61.376 62.100 -0.041 0.000 1.007 102 T CB 0.679 69.539 68.868 -0.013 0.000 1.156 102 T HN -0.034 nan 8.240 nan 0.000 0.490 103 F N 0.991 121.095 119.950 0.258 0.000 2.421 103 F HA 0.648 5.182 4.527 0.012 0.000 0.337 103 F C 1.397 177.305 175.800 0.179 0.000 1.105 103 F CA -0.262 57.900 58.000 0.270 0.000 1.049 103 F CB 1.391 40.479 39.000 0.147 0.000 1.139 103 F HN 1.021 nan 8.300 nan 0.000 0.479 104 G N 0.808 109.821 108.800 0.354 0.000 2.636 104 G HA2 0.332 4.299 3.960 0.010 0.000 0.246 104 G HA3 0.332 4.299 3.960 0.010 0.000 0.246 104 G C 1.073 176.170 174.900 0.329 0.000 1.216 104 G CA -0.245 45.007 45.100 0.252 0.000 0.854 104 G HN 0.939 nan 8.290 nan 0.000 0.572 105 G N -0.899 108.036 108.800 0.226 0.000 2.501 105 G HA2 0.410 4.376 3.960 0.010 0.000 0.220 105 G HA3 0.410 4.376 3.960 0.010 0.000 0.220 105 G C 1.071 176.091 174.900 0.200 0.000 1.114 105 G CA 1.060 46.285 45.100 0.208 0.000 0.757 105 G HN 2.060 nan 8.290 nan 0.000 0.559 106 G N -2.594 106.290 108.800 0.139 0.000 2.612 106 G HA2 0.285 4.251 3.960 0.010 0.000 0.686 106 G HA3 0.285 4.251 3.960 0.010 0.000 0.686 106 G C -0.664 174.196 174.900 -0.068 0.000 1.274 106 G CA -0.359 44.622 45.100 -0.200 0.000 0.849 106 G HN 0.811 nan 8.290 nan 0.000 0.595 107 T N 0.420 114.920 114.554 -0.090 0.000 3.172 107 T HA 0.519 4.875 4.350 0.010 0.000 0.320 107 T C -0.332 174.414 174.700 0.075 0.000 1.085 107 T CA -0.654 61.473 62.100 0.046 0.000 1.052 107 T CB 1.867 70.813 68.868 0.129 0.000 1.107 107 T HN 0.754 nan 8.240 nan 0.000 0.458 108 K N 3.055 123.499 120.400 0.074 0.000 2.253 108 K HA 0.560 4.886 4.320 0.010 0.000 0.277 108 K C -0.670 176.018 176.600 0.145 0.000 1.053 108 K CA -0.817 55.536 56.287 0.109 0.000 0.892 108 K CB 0.538 33.087 32.500 0.082 0.000 1.102 108 K HN 0.375 nan 8.250 nan 0.000 0.469 109 L N 4.072 125.424 121.223 0.216 0.000 2.281 109 L HA 0.288 4.634 4.340 0.010 0.000 0.285 109 L C -0.478 176.486 176.870 0.156 0.000 1.074 109 L CA 0.428 55.375 54.840 0.178 0.000 0.817 109 L CB 0.961 43.176 42.059 0.261 0.000 1.168 109 L HN 0.737 nan 8.230 nan 0.000 0.434 110 E N 4.725 125.005 120.200 0.133 0.000 2.207 110 E HA 0.466 4.823 4.350 0.010 0.000 0.270 110 E C -1.244 175.426 176.600 0.116 0.000 0.927 110 E CA -0.758 55.739 56.400 0.162 0.000 0.799 110 E CB 1.405 31.241 29.700 0.225 0.000 1.172 110 E HN 0.633 nan 8.360 nan 0.000 0.404 111 I N 3.879 124.498 120.570 0.082 0.000 2.330 111 I HA 0.224 4.400 4.170 0.010 0.000 0.289 111 I C -0.330 175.743 176.117 -0.074 0.000 1.001 111 I CA -0.726 60.571 61.300 -0.006 0.000 1.193 111 I CB 1.376 39.336 38.000 -0.067 0.000 1.345 111 I HN 0.333 nan 8.210 nan 0.000 0.461 112 K N 7.389 127.777 120.400 -0.019 0.000 2.383 112 K HA 0.242 4.568 4.320 0.010 0.000 0.286 112 K C -0.088 176.393 176.600 -0.198 0.000 1.051 112 K CA -0.083 56.194 56.287 -0.017 0.000 0.974 112 K CB 0.573 33.116 32.500 0.072 0.000 0.968 112 K HN 0.601 nan 8.250 nan 0.000 0.475 113 R N 1.096 121.314 120.500 -0.470 0.000 3.045 113 R HA 0.700 5.047 4.340 0.010 0.000 0.245 113 R C -1.007 175.215 176.300 -0.130 0.000 1.333 113 R CA -1.139 54.759 56.100 -0.336 0.000 1.036 113 R CB 0.620 30.650 30.300 -0.450 0.000 1.340 113 R HN 0.395 nan 8.270 nan 0.000 0.488 114 A N 1.039 123.834 122.820 -0.041 0.000 2.440 114 A HA 0.185 4.512 4.320 0.010 0.000 0.251 114 A C -0.748 176.955 177.584 0.198 0.000 1.089 114 A CA -0.282 51.800 52.037 0.075 0.000 0.779 114 A CB -0.247 18.782 19.000 0.050 0.000 1.022 114 A HN 0.654 nan 8.150 nan 0.000 0.492 115 D N 0.951 121.499 120.400 0.247 0.000 2.533 115 D HA 0.379 5.025 4.640 0.010 0.000 0.236 115 D C 0.191 176.655 176.300 0.274 0.000 1.137 115 D CA 1.750 55.936 54.000 0.310 0.000 0.867 115 D CB 0.564 41.483 40.800 0.197 0.000 1.170 115 D HN 0.748 nan 8.370 nan 0.000 0.474 116 A N 1.706 124.741 122.820 0.358 0.000 2.374 116 A HA 0.719 5.045 4.320 0.010 0.000 0.305 116 A C -0.348 177.410 177.584 0.291 0.000 1.053 116 A CA -0.716 51.486 52.037 0.274 0.000 0.726 116 A CB 1.464 20.603 19.000 0.231 0.000 1.229 116 A HN 0.565 nan 8.150 nan 0.000 0.431 117 A N 3.817 126.757 122.820 0.202 0.000 2.371 117 A HA 0.734 5.060 4.320 0.010 0.000 0.257 117 A C -2.260 175.383 177.584 0.098 0.000 1.089 117 A CA -1.331 50.788 52.037 0.138 0.000 0.794 117 A CB -0.221 18.847 19.000 0.114 0.000 1.029 117 A HN 0.613 nan 8.150 nan 0.000 0.488 118 P HA 0.224 nan 4.420 nan 0.000 0.278 118 P C -0.601 176.743 177.300 0.074 0.000 1.238 118 P CA -0.014 63.142 63.100 0.092 0.000 0.794 118 P CB 0.826 32.461 31.700 -0.107 0.000 0.955 119 T N 1.878 116.501 114.554 0.114 0.000 2.738 119 T HA 0.298 4.654 4.350 0.010 0.000 0.298 119 T C 0.189 174.946 174.700 0.095 0.000 0.962 119 T CA -0.329 61.822 62.100 0.085 0.000 0.972 119 T CB 0.217 69.137 68.868 0.087 0.000 0.928 119 T HN 0.092 nan 8.240 nan 0.000 0.474 120 V N 3.487 123.432 119.914 0.053 0.000 2.481 120 V HA 0.614 4.741 4.120 0.010 0.000 0.286 120 V C 0.181 176.290 176.094 0.024 0.000 1.042 120 V CA -0.654 61.672 62.300 0.043 0.000 0.928 120 V CB 1.537 33.347 31.823 -0.021 0.000 0.986 120 V HN 0.917 nan 8.190 nan 0.000 0.462 121 S N 4.699 120.426 115.700 0.045 0.000 2.547 121 S HA 0.703 5.179 4.470 0.010 0.000 0.281 121 S C -0.692 173.755 174.600 -0.254 0.000 1.118 121 S CA -0.429 57.712 58.200 -0.100 0.000 0.947 121 S CB 2.000 65.220 63.200 0.033 0.000 1.053 121 S HN 0.717 nan 8.310 nan 0.000 0.482 122 I N 2.429 122.722 120.570 -0.462 0.000 2.530 122 I HA 0.710 4.887 4.170 0.010 0.000 0.297 122 I C -1.952 173.733 176.117 -0.721 0.000 1.011 122 I CA -1.107 59.989 61.300 -0.339 0.000 1.107 122 I CB 1.063 39.058 38.000 -0.010 0.000 1.285 122 I HN 0.592 nan 8.210 nan 0.000 0.436 123 F N 7.296 127.197 119.950 -0.082 0.000 2.539 123 F HA 0.567 5.100 4.527 0.010 0.000 0.318 123 F C -2.249 173.357 175.800 -0.325 0.000 1.135 123 F CA -1.896 55.973 58.000 -0.218 0.000 0.915 123 F CB 1.557 40.449 39.000 -0.180 0.000 1.176 123 F HN 0.257 nan 8.300 nan 0.000 0.440 124 P HA 0.306 nan 4.420 nan 0.000 0.279 124 P C -2.740 174.424 177.300 -0.228 0.000 1.282 124 P CA -1.759 61.035 63.100 -0.510 0.000 0.788 124 P CB 0.223 31.413 31.700 -0.850 0.000 1.139 125 P HA 0.040 nan 4.420 nan 0.000 0.269 125 P C 0.357 177.563 177.300 -0.156 0.000 1.209 125 P CA 0.264 63.206 63.100 -0.262 0.000 0.776 125 P CB 0.137 31.567 31.700 -0.450 0.000 0.876 126 S N 0.791 116.417 115.700 -0.124 0.000 2.617 126 S HA 0.133 4.609 4.470 0.010 0.000 0.259 126 S C 1.172 175.733 174.600 -0.064 0.000 1.301 126 S CA -0.088 58.064 58.200 -0.079 0.000 0.984 126 S CB 0.279 63.436 63.200 -0.072 0.000 0.954 126 S HN 0.315 nan 8.310 nan 0.000 0.572 127 S N 0.676 116.353 115.700 -0.038 0.000 2.395 127 S HA -0.015 4.462 4.470 0.010 0.000 0.225 127 S C 1.745 176.328 174.600 -0.028 0.000 1.027 127 S CA 0.958 59.145 58.200 -0.022 0.000 0.965 127 S CB -0.576 62.619 63.200 -0.008 0.000 0.812 127 S HN 0.780 nan 8.310 nan 0.000 0.482 128 E N 1.767 121.947 120.200 -0.033 0.000 2.049 128 E HA -0.219 4.138 4.350 0.010 0.000 0.198 128 E C 2.129 178.705 176.600 -0.041 0.000 1.007 128 E CA 1.359 57.739 56.400 -0.033 0.000 0.809 128 E CB -0.268 29.411 29.700 -0.035 0.000 0.749 128 E HN 0.528 nan 8.360 nan 0.000 0.450 129 Q N 0.170 119.935 119.800 -0.058 0.000 2.084 129 Q HA -0.146 4.200 4.340 0.010 0.000 0.202 129 Q C 2.147 178.105 176.000 -0.069 0.000 0.978 129 Q CA 1.090 56.850 55.803 -0.071 0.000 0.844 129 Q CB -0.122 28.556 28.738 -0.101 0.000 0.898 129 Q HN 0.305 nan 8.270 nan 0.000 0.426 130 L N 0.078 121.260 121.223 -0.068 0.000 2.187 130 L HA -0.180 4.166 4.340 0.010 0.000 0.213 130 L C 2.279 179.138 176.870 -0.019 0.000 1.100 130 L CA 1.333 56.146 54.840 -0.045 0.000 0.765 130 L CB -0.345 41.703 42.059 -0.019 0.000 0.904 130 L HN 0.290 nan 8.230 nan 0.000 0.437 131 T N -1.560 112.983 114.554 -0.019 0.000 2.951 131 T HA -0.099 4.257 4.350 0.010 0.000 0.268 131 T C 1.824 176.515 174.700 -0.014 0.000 1.073 131 T CA 1.245 63.339 62.100 -0.011 0.000 1.134 131 T CB 0.001 68.862 68.868 -0.011 0.000 0.884 131 T HN 0.247 nan 8.240 nan 0.000 0.479 132 S N 0.193 115.879 115.700 -0.024 0.000 2.650 132 S HA 0.334 4.810 4.470 0.010 0.000 0.219 132 S C 1.739 176.325 174.600 -0.023 0.000 0.960 132 S CA 0.412 58.597 58.200 -0.024 0.000 0.925 132 S CB -0.152 63.029 63.200 -0.032 0.000 0.775 132 S HN 0.725 nan 8.310 nan 0.000 0.525 133 G N 0.914 109.703 108.800 -0.019 0.000 2.148 133 G HA2 -0.157 3.809 3.960 0.010 0.000 0.254 133 G HA3 -0.157 3.809 3.960 0.010 0.000 0.254 133 G C 0.189 175.074 174.900 -0.025 0.000 0.981 133 G CA -0.140 44.952 45.100 -0.013 0.000 0.670 133 G HN 0.849 nan 8.290 nan 0.000 0.528 134 G N -1.304 107.466 108.800 -0.050 0.000 2.537 134 G HA2 0.928 4.895 3.960 0.010 0.000 0.308 134 G HA3 0.928 4.895 3.960 0.010 0.000 0.308 134 G C -0.494 174.319 174.900 -0.144 0.000 1.237 134 G CA -0.156 44.897 45.100 -0.080 0.000 0.968 134 G HN 1.709 nan 8.290 nan 0.000 0.481 135 A N 0.464 123.164 122.820 -0.201 0.000 2.547 135 A HA 0.698 5.025 4.320 0.010 0.000 0.279 135 A C -0.426 176.945 177.584 -0.355 0.000 1.088 135 A CA -0.425 51.385 52.037 -0.379 0.000 0.796 135 A CB 1.126 19.744 19.000 -0.636 0.000 1.308 135 A HN 0.745 nan 8.150 nan 0.000 0.415 136 S N 0.794 116.309 115.700 -0.308 0.000 2.454 136 S HA 0.620 5.096 4.470 0.010 0.000 0.306 136 S C -0.253 174.192 174.600 -0.258 0.000 1.100 136 S CA -0.499 57.546 58.200 -0.258 0.000 1.087 136 S CB 1.574 64.663 63.200 -0.184 0.000 1.019 136 S HN 0.693 nan 8.310 nan 0.000 0.480 137 V N 4.005 123.768 119.914 -0.253 0.000 2.334 137 V HA 0.400 4.527 4.120 0.010 0.000 0.281 137 V C -0.178 175.927 176.094 0.019 0.000 1.016 137 V CA -0.658 61.587 62.300 -0.092 0.000 0.832 137 V CB 1.213 33.007 31.823 -0.048 0.000 0.999 137 V HN 0.663 nan 8.190 nan 0.000 0.439 138 V N 3.866 123.837 119.914 0.095 0.000 2.539 138 V HA 0.500 4.626 4.120 0.010 0.000 0.292 138 V C -0.004 176.195 176.094 0.176 0.000 1.045 138 V CA -0.423 61.910 62.300 0.056 0.000 0.945 138 V CB 1.750 33.450 31.823 -0.204 0.000 0.993 138 V HN 1.011 nan 8.190 nan 0.000 0.464 139 c N 6.106 124.757 118.600 0.086 0.000 2.432 139 c HA 0.698 5.274 4.570 0.010 0.000 0.334 139 c C -1.096 172.987 174.090 -0.010 0.000 1.155 139 c CA -0.687 55.662 56.329 0.033 0.000 1.335 139 c CB -0.143 42.363 42.510 -0.006 0.000 1.964 139 c HN 0.645 nan 8.230 nan 0.000 0.444 140 F N 5.875 125.947 119.950 0.204 0.000 2.420 140 F HA 0.681 5.214 4.527 0.010 0.000 0.342 140 F C -0.034 175.829 175.800 0.105 0.000 1.113 140 F CA -1.022 57.075 58.000 0.161 0.000 1.059 140 F CB 1.553 40.682 39.000 0.217 0.000 1.128 140 F HN 0.313 nan 8.300 nan 0.000 0.475 141 L N 4.854 126.272 121.223 0.324 0.000 2.356 141 L HA 0.391 4.737 4.340 0.010 0.000 0.264 141 L C -0.581 176.509 176.870 0.367 0.000 1.029 141 L CA -0.485 54.495 54.840 0.233 0.000 0.897 141 L CB 0.157 42.275 42.059 0.097 0.000 1.256 141 L HN 0.389 nan 8.230 nan 0.000 0.444 142 N N 2.021 120.887 118.700 0.278 0.000 2.443 142 N HA 0.376 5.122 4.740 0.010 0.000 0.295 142 N C -0.380 175.241 175.510 0.184 0.000 1.076 142 N CA -0.759 52.410 53.050 0.197 0.000 0.919 142 N CB 0.897 39.432 38.487 0.080 0.000 1.176 142 N HN 0.348 nan 8.380 nan 0.000 0.487 143 N N 0.034 118.767 118.700 0.055 0.000 2.568 143 N HA -0.200 4.546 4.740 0.010 0.000 0.277 143 N C -1.437 174.132 175.510 0.099 0.000 1.200 143 N CA 0.679 53.730 53.050 0.001 0.000 0.702 143 N CB -1.426 37.075 38.487 0.023 0.000 0.889 143 N HN 0.519 nan 8.380 nan 0.000 0.546 144 F N -1.582 118.429 119.950 0.101 0.000 2.650 144 F HA 0.872 5.406 4.527 0.011 0.000 0.320 144 F C -0.752 175.223 175.800 0.291 0.000 1.091 144 F CA -1.387 56.660 58.000 0.078 0.000 0.962 144 F CB 1.471 40.357 39.000 -0.191 0.000 1.363 144 F HN 0.034 nan 8.300 nan 0.000 0.482 145 Y N 1.549 122.134 120.300 0.475 0.000 2.521 145 Y HA 0.496 5.052 4.550 0.010 0.000 0.328 145 Y C -2.978 173.248 175.900 0.542 0.000 1.151 145 Y CA -2.090 56.296 58.100 0.476 0.000 1.054 145 Y CB 2.414 41.033 38.460 0.265 0.000 1.338 145 Y HN 0.539 nan 8.280 nan 0.000 0.453 146 P HA 0.093 nan 4.420 nan 0.000 0.277 146 P C -0.015 177.261 177.300 -0.040 0.000 1.276 146 P CA -0.087 62.446 63.100 -0.945 0.000 0.788 146 P CB 1.299 32.583 31.700 -0.694 0.000 1.114 147 K N -0.069 120.164 120.400 -0.279 0.000 2.103 147 K HA -0.149 4.177 4.320 0.010 0.000 0.207 147 K C -0.205 176.478 176.600 0.137 0.000 1.048 147 K CA 1.323 57.442 56.287 -0.280 0.000 0.930 147 K CB -0.781 31.091 32.500 -1.046 0.000 0.716 147 K HN 0.458 nan 8.250 nan 0.000 0.444 148 D N 1.006 121.404 120.400 -0.004 0.000 2.502 148 D HA 0.056 4.702 4.640 0.010 0.000 0.249 148 D C -0.292 176.088 176.300 0.134 0.000 1.188 148 D CA 0.705 54.714 54.000 0.015 0.000 0.890 148 D CB 0.486 41.244 40.800 -0.070 0.000 1.140 148 D HN 0.200 nan 8.370 nan 0.000 0.505 149 I N 1.683 122.335 120.570 0.138 0.000 2.918 149 I HA 0.325 4.501 4.170 0.010 0.000 0.301 149 I C -1.498 174.682 176.117 0.105 0.000 1.312 149 I CA -0.849 60.492 61.300 0.068 0.000 1.007 149 I CB 1.804 39.646 38.000 -0.263 0.000 1.281 149 I HN 0.295 nan 8.210 nan 0.000 0.440 150 N N 4.854 123.578 118.700 0.040 0.000 2.295 150 N HA 0.569 5.315 4.740 0.010 0.000 0.293 150 N C -1.713 173.799 175.510 0.003 0.000 1.040 150 N CA -0.612 52.473 53.050 0.059 0.000 0.840 150 N CB 3.023 41.534 38.487 0.039 0.000 1.468 150 N HN 0.157 nan 8.380 nan 0.000 0.478 151 V N 2.226 122.150 119.914 0.015 0.000 2.495 151 V HA 0.382 4.508 4.120 0.010 0.000 0.298 151 V C -0.732 175.337 176.094 -0.042 0.000 1.031 151 V CA -0.474 61.787 62.300 -0.066 0.000 0.871 151 V CB 1.562 33.328 31.823 -0.096 0.000 0.988 151 V HN 0.561 nan 8.190 nan 0.000 0.432 152 K N 5.001 125.335 120.400 -0.111 0.000 2.270 152 K HA 0.420 4.746 4.320 0.010 0.000 0.255 152 K C -1.687 174.832 176.600 -0.135 0.000 0.936 152 K CA -0.603 55.659 56.287 -0.042 0.000 0.809 152 K CB 1.406 33.890 32.500 -0.026 0.000 1.131 152 K HN 0.647 nan 8.250 nan 0.000 0.427 153 W N 3.102 124.404 121.300 0.003 0.000 2.469 153 W HA 0.382 5.048 4.660 0.010 0.000 0.320 153 W C -0.189 176.319 176.519 -0.018 0.000 1.086 153 W CA -0.449 56.900 57.345 0.007 0.000 1.211 153 W CB 1.434 30.909 29.460 0.026 0.000 1.298 153 W HN 0.276 nan 8.180 nan 0.000 0.525 154 K N 4.057 124.580 120.400 0.206 0.000 2.471 154 K HA 0.521 4.847 4.320 0.010 0.000 0.252 154 K C -1.053 175.546 176.600 -0.003 0.000 0.938 154 K CA -0.742 55.582 56.287 0.062 0.000 0.796 154 K CB 1.928 34.414 32.500 -0.022 0.000 1.161 154 K HN 0.345 nan 8.250 nan 0.000 0.425 155 I N 3.161 123.658 120.570 -0.122 0.000 2.354 155 I HA 0.104 4.280 4.170 0.010 0.000 0.286 155 I C -0.462 175.428 176.117 -0.379 0.000 1.007 155 I CA -0.361 60.722 61.300 -0.362 0.000 1.167 155 I CB 1.348 39.083 38.000 -0.442 0.000 1.320 155 I HN 0.697 nan 8.210 nan 0.000 0.458 156 D N 5.772 125.947 120.400 -0.375 0.000 2.689 156 D HA -0.196 4.450 4.640 0.010 0.000 0.237 156 D C 1.104 177.308 176.300 -0.161 0.000 1.148 156 D CA 1.536 55.390 54.000 -0.243 0.000 0.656 156 D CB -0.630 40.054 40.800 -0.192 0.000 1.050 156 D HN 1.137 nan 8.370 nan 0.000 0.426 157 G N -1.480 107.236 108.800 -0.141 0.000 2.383 157 G HA2 -0.325 3.641 3.960 0.010 0.000 0.229 157 G HA3 -0.325 3.641 3.960 0.010 0.000 0.229 157 G C 0.520 175.371 174.900 -0.082 0.000 1.089 157 G CA 0.478 45.521 45.100 -0.095 0.000 0.640 157 G HN 0.594 nan 8.290 nan 0.000 0.510 158 S N 1.417 117.058 115.700 -0.098 0.000 2.584 158 S HA 0.513 4.990 4.470 0.010 0.000 0.273 158 S C 0.191 174.757 174.600 -0.057 0.000 1.311 158 S CA 0.127 58.283 58.200 -0.074 0.000 1.034 158 S CB 1.564 64.715 63.200 -0.082 0.000 0.939 158 S HN 0.846 nan 8.310 nan 0.000 0.513 159 E N 1.228 121.414 120.200 -0.022 0.000 2.283 159 E HA 0.426 4.782 4.350 0.010 0.000 0.278 159 E C -0.369 176.248 176.600 0.027 0.000 1.027 159 E CA -0.868 55.542 56.400 0.017 0.000 0.843 159 E CB 0.671 30.387 29.700 0.026 0.000 1.062 159 E HN 0.318 nan 8.360 nan 0.000 0.401 160 R N 2.588 123.133 120.500 0.075 0.000 2.338 160 R HA 0.161 4.507 4.340 0.010 0.000 0.317 160 R C 0.043 176.395 176.300 0.087 0.000 0.968 160 R CA -0.015 56.121 56.100 0.061 0.000 0.849 160 R CB 1.175 31.511 30.300 0.060 0.000 1.128 160 R HN 0.804 nan 8.270 nan 0.000 0.448 161 Q N 1.594 121.424 119.800 0.051 0.000 2.378 161 Q HA 0.272 4.618 4.340 0.010 0.000 0.229 161 Q C -0.281 175.738 176.000 0.032 0.000 0.882 161 Q CA 0.132 55.969 55.803 0.056 0.000 0.936 161 Q CB 0.614 29.380 28.738 0.047 0.000 1.092 161 Q HN 0.545 nan 8.270 nan 0.000 0.535 162 N N -0.539 118.168 118.700 0.010 0.000 2.443 162 N HA 0.268 5.015 4.740 0.010 0.000 0.295 162 N C 0.220 175.707 175.510 -0.040 0.000 1.076 162 N CA 0.755 53.802 53.050 -0.005 0.000 0.919 162 N CB 1.708 40.196 38.487 0.001 0.000 1.176 162 N HN 0.317 nan 8.380 nan 0.000 0.487 163 G N 0.172 108.943 108.800 -0.049 0.000 2.176 163 G HA2 -0.235 3.732 3.960 0.010 0.000 0.232 163 G HA3 -0.235 3.732 3.960 0.010 0.000 0.232 163 G C -0.243 174.572 174.900 -0.141 0.000 0.986 163 G CA -0.207 44.840 45.100 -0.088 0.000 0.643 163 G HN 0.445 nan 8.290 nan 0.000 0.522 164 V N 1.805 121.652 119.914 -0.111 0.000 2.407 164 V HA 0.669 4.796 4.120 0.010 0.000 0.278 164 V C 0.510 176.585 176.094 -0.031 0.000 1.037 164 V CA -0.386 61.844 62.300 -0.116 0.000 0.900 164 V CB 1.576 33.379 31.823 -0.034 0.000 0.983 164 V HN 0.294 nan 8.190 nan 0.000 0.459 165 L N 5.605 126.804 121.223 -0.040 0.000 2.349 165 L HA 0.543 4.889 4.340 0.010 0.000 0.278 165 L C -0.082 176.766 176.870 -0.036 0.000 0.996 165 L CA -0.268 54.562 54.840 -0.017 0.000 0.825 165 L CB 1.812 43.857 42.059 -0.023 0.000 1.243 165 L HN 0.660 nan 8.230 nan 0.000 0.412 166 N N 1.143 119.794 118.700 -0.081 0.000 2.459 166 N HA 0.620 5.366 4.740 0.010 0.000 0.288 166 N C -0.988 174.267 175.510 -0.425 0.000 1.186 166 N CA -0.585 52.282 53.050 -0.305 0.000 0.917 166 N CB 2.057 40.269 38.487 -0.457 0.000 1.219 166 N HN 0.338 nan 8.380 nan 0.000 0.525 167 S N 0.370 115.664 115.700 -0.676 0.000 2.584 167 S HA 0.333 4.809 4.470 0.010 0.000 0.280 167 S C -2.002 172.393 174.600 -0.342 0.000 1.162 167 S CA -0.682 57.315 58.200 -0.339 0.000 0.951 167 S CB 0.570 63.734 63.200 -0.059 0.000 1.108 167 S HN 0.482 nan 8.310 nan 0.000 0.464 168 W N 3.358 124.737 121.300 0.130 0.000 2.627 168 W HA 0.397 5.063 4.660 0.011 0.000 0.339 168 W C 0.809 177.405 176.519 0.128 0.000 1.058 168 W CA -0.853 56.580 57.345 0.148 0.000 1.223 168 W CB 1.620 31.163 29.460 0.138 0.000 1.389 168 W HN 0.765 nan 8.180 nan 0.000 0.541 169 T N -1.462 113.298 114.554 0.344 0.000 2.771 169 T HA 0.219 4.576 4.350 0.010 0.000 0.290 169 T C -0.016 174.850 174.700 0.276 0.000 1.005 169 T CA -0.495 61.740 62.100 0.226 0.000 0.944 169 T CB 1.285 70.227 68.868 0.123 0.000 1.147 169 T HN 0.185 nan 8.240 nan 0.000 0.534 170 D N -0.086 120.420 120.400 0.177 0.000 2.437 170 D HA 0.217 4.863 4.640 0.010 0.000 0.259 170 D C 0.050 176.384 176.300 0.056 0.000 1.118 170 D CA -0.460 53.648 54.000 0.179 0.000 1.017 170 D CB 1.016 41.877 40.800 0.103 0.000 1.120 170 D HN 0.671 nan 8.370 nan 0.000 0.541 171 Q N 0.665 120.422 119.800 -0.072 0.000 2.364 171 Q HA 0.010 4.356 4.340 0.010 0.000 0.267 171 Q C -0.751 175.101 176.000 -0.247 0.000 0.999 171 Q CA -0.081 55.426 55.803 -0.493 0.000 0.886 171 Q CB 0.670 29.123 28.738 -0.476 0.000 1.243 171 Q HN 0.188 nan 8.270 nan 0.000 0.415 172 D N 1.513 121.749 120.400 -0.273 0.000 2.313 172 D HA 0.052 4.698 4.640 0.010 0.000 0.239 172 D C 0.686 176.907 176.300 -0.132 0.000 1.142 172 D CA 0.053 53.959 54.000 -0.157 0.000 0.847 172 D CB 1.139 41.853 40.800 -0.144 0.000 1.082 172 D HN 0.642 nan 8.370 nan 0.000 0.480 173 S N 3.810 119.460 115.700 -0.084 0.000 2.402 173 S HA -0.300 4.176 4.470 0.010 0.000 0.233 173 S C 1.745 176.307 174.600 -0.063 0.000 1.030 173 S CA 1.264 59.428 58.200 -0.060 0.000 1.003 173 S CB -0.159 63.024 63.200 -0.028 0.000 0.813 173 S HN 0.500 nan 8.310 nan 0.000 0.477 174 K N 3.148 123.510 120.400 -0.063 0.000 1.972 174 K HA -0.222 4.104 4.320 0.010 0.000 0.227 174 K C 1.202 177.762 176.600 -0.067 0.000 1.046 174 K CA 2.365 58.618 56.287 -0.056 0.000 1.013 174 K CB -0.644 31.823 32.500 -0.055 0.000 0.741 174 K HN 0.621 nan 8.250 nan 0.000 0.446 175 D N -1.644 118.706 120.400 -0.084 0.000 2.440 175 D HA 0.178 4.824 4.640 0.010 0.000 0.216 175 D C -0.565 175.654 176.300 -0.135 0.000 1.150 175 D CA 0.192 54.139 54.000 -0.090 0.000 0.832 175 D CB 0.428 41.188 40.800 -0.067 0.000 0.992 175 D HN 0.235 nan 8.370 nan 0.000 0.502 176 S N -0.851 114.747 115.700 -0.170 0.000 3.561 176 S HA -0.188 4.288 4.470 0.010 0.000 0.318 176 S C 0.570 174.989 174.600 -0.303 0.000 1.181 176 S CA 1.104 59.154 58.200 -0.249 0.000 0.916 176 S CB -2.438 60.604 63.200 -0.263 0.000 0.966 176 S HN 0.854 nan 8.310 nan 0.000 0.550 177 T N -1.576 112.826 114.554 -0.255 0.000 2.923 177 T HA 0.776 5.132 4.350 0.010 0.000 0.281 177 T C -0.450 174.002 174.700 -0.414 0.000 0.995 177 T CA -0.632 61.343 62.100 -0.208 0.000 0.985 177 T CB 1.172 69.969 68.868 -0.120 0.000 1.114 177 T HN 0.153 nan 8.240 nan 0.000 0.548 178 Y N -0.733 119.360 120.300 -0.345 0.000 2.524 178 Y HA 0.675 5.231 4.550 0.010 0.000 0.344 178 Y C 0.438 175.894 175.900 -0.739 0.000 1.012 178 Y CA -0.780 57.060 58.100 -0.434 0.000 1.068 178 Y CB 2.761 40.978 38.460 -0.406 0.000 1.249 178 Y HN 0.789 nan 8.280 nan 0.000 0.468 179 S N 2.919 118.535 115.700 -0.139 0.000 2.599 179 S HA 0.752 5.228 4.470 0.010 0.000 0.287 179 S C -1.328 173.406 174.600 0.223 0.000 1.105 179 S CA -0.864 57.338 58.200 0.004 0.000 0.899 179 S CB 1.972 65.172 63.200 -0.001 0.000 1.100 179 S HN 0.657 nan 8.310 nan 0.000 0.482 180 M N 2.128 121.909 119.600 0.301 0.000 2.520 180 M HA 0.519 5.005 4.480 0.010 0.000 0.280 180 M C -1.810 174.581 176.300 0.153 0.000 1.232 180 M CA -0.431 54.951 55.300 0.136 0.000 0.892 180 M CB 2.050 34.684 32.600 0.056 0.000 1.728 180 M HN 0.765 nan 8.290 nan 0.000 0.475 181 S N 1.599 117.331 115.700 0.053 0.000 2.526 181 S HA 0.733 5.209 4.470 0.010 0.000 0.293 181 S C -1.049 173.555 174.600 0.006 0.000 1.092 181 S CA -0.657 57.648 58.200 0.176 0.000 0.980 181 S CB 1.963 65.352 63.200 0.314 0.000 1.048 181 S HN 0.659 nan 8.310 nan 0.000 0.483 182 S N 1.559 117.310 115.700 0.085 0.000 2.552 182 S HA 0.671 5.147 4.470 0.010 0.000 0.314 182 S C -0.985 173.768 174.600 0.255 0.000 1.099 182 S CA -0.430 57.878 58.200 0.180 0.000 1.070 182 S CB 0.894 64.287 63.200 0.321 0.000 0.998 182 S HN 0.807 nan 8.310 nan 0.000 0.474 183 T N 5.177 119.781 114.554 0.083 0.000 2.786 183 T HA 0.446 4.802 4.350 0.010 0.000 0.283 183 T C -0.930 173.607 174.700 -0.271 0.000 0.992 183 T CA -0.420 61.645 62.100 -0.060 0.000 0.954 183 T CB 1.039 69.862 68.868 -0.075 0.000 0.934 183 T HN 0.488 nan 8.240 nan 0.000 0.440 184 L N 4.205 125.095 121.223 -0.555 0.000 2.276 184 L HA 0.549 4.895 4.340 0.010 0.000 0.286 184 L C -0.302 176.322 176.870 -0.411 0.000 1.024 184 L CA 0.108 54.523 54.840 -0.707 0.000 0.826 184 L CB 0.829 42.072 42.059 -1.361 0.000 1.211 184 L HN 0.568 nan 8.230 nan 0.000 0.422 185 T N 6.597 120.990 114.554 -0.269 0.000 2.771 185 T HA 0.707 5.063 4.350 0.010 0.000 0.281 185 T C -0.282 174.338 174.700 -0.134 0.000 0.982 185 T CA -0.282 61.704 62.100 -0.190 0.000 0.978 185 T CB 0.815 69.600 68.868 -0.138 0.000 0.930 185 T HN 0.462 nan 8.240 nan 0.000 0.447 186 L N 1.819 122.972 121.223 -0.117 0.000 2.341 186 L HA 0.645 4.992 4.340 0.010 0.000 0.254 186 L C 0.539 177.391 176.870 -0.030 0.000 1.040 186 L CA -1.412 53.407 54.840 -0.035 0.000 0.837 186 L CB 2.059 44.149 42.059 0.052 0.000 1.425 186 L HN 0.592 nan 8.230 nan 0.000 0.414 187 T N -3.058 111.506 114.554 0.017 0.000 2.897 187 T HA 0.140 4.496 4.350 0.010 0.000 0.294 187 T C 0.822 175.557 174.700 0.057 0.000 1.004 187 T CA -0.673 61.437 62.100 0.017 0.000 1.106 187 T CB 1.585 70.467 68.868 0.024 0.000 0.949 187 T HN 0.733 nan 8.240 nan 0.000 0.520 188 K N 1.237 121.658 120.400 0.036 0.000 2.144 188 K HA -0.295 4.032 4.320 0.010 0.000 0.209 188 K C 1.679 178.365 176.600 0.143 0.000 1.047 188 K CA 2.081 58.421 56.287 0.089 0.000 0.927 188 K CB -0.257 32.271 32.500 0.048 0.000 0.716 188 K HN 0.820 nan 8.250 nan 0.000 0.454 189 D N 0.590 121.041 120.400 0.086 0.000 2.078 189 D HA -0.221 4.425 4.640 0.010 0.000 0.193 189 D C 1.844 178.187 176.300 0.072 0.000 0.990 189 D CA 1.449 55.488 54.000 0.065 0.000 0.827 189 D CB -0.019 40.803 40.800 0.038 0.000 0.975 189 D HN 0.434 nan 8.370 nan 0.000 0.451 190 E N -0.826 119.429 120.200 0.091 0.000 2.077 190 E HA -0.238 4.119 4.350 0.010 0.000 0.193 190 E C 2.290 178.994 176.600 0.174 0.000 0.989 190 E CA 0.665 57.127 56.400 0.103 0.000 0.800 190 E CB -0.445 29.329 29.700 0.123 0.000 0.746 190 E HN 0.351 nan 8.360 nan 0.000 0.452 191 Y N 1.794 122.154 120.300 0.101 0.000 2.181 191 Y HA -0.203 4.353 4.550 0.010 0.000 0.284 191 Y C 1.305 177.317 175.900 0.187 0.000 1.179 191 Y CA 2.099 60.294 58.100 0.159 0.000 1.179 191 Y CB -0.074 38.404 38.460 0.030 0.000 0.973 191 Y HN 0.077 nan 8.280 nan 0.000 0.519 192 E N -0.136 120.060 120.200 -0.006 0.000 2.416 192 E HA 0.019 4.375 4.350 0.010 0.000 0.189 192 E C 1.193 177.707 176.600 -0.143 0.000 1.091 192 E CA -0.063 56.266 56.400 -0.118 0.000 0.889 192 E CB 0.041 29.741 29.700 0.000 0.000 1.015 192 E HN 0.475 nan 8.360 nan 0.000 0.479 193 R N 0.018 120.382 120.500 -0.227 0.000 2.432 193 R HA 0.159 4.505 4.340 0.010 0.000 0.260 193 R C 0.038 175.928 176.300 -0.682 0.000 0.935 193 R CA 0.089 55.943 56.100 -0.411 0.000 1.080 193 R CB 0.503 30.514 30.300 -0.482 0.000 1.155 193 R HN 0.096 nan 8.270 nan 0.000 0.531 194 H N -1.752 117.258 119.070 -0.100 0.000 2.949 194 H HA 0.315 4.877 4.556 0.010 0.000 0.356 194 H C -0.135 175.075 175.328 -0.197 0.000 1.212 194 H CA -0.819 55.123 56.048 -0.176 0.000 1.136 194 H CB 1.875 31.475 29.762 -0.270 0.000 1.869 194 H HN -0.135 nan 8.280 nan 0.000 0.556 195 N N -0.760 117.872 118.700 -0.113 0.000 2.474 195 N HA -0.041 4.705 4.740 0.010 0.000 0.224 195 N C 0.035 175.411 175.510 -0.223 0.000 1.092 195 N CA 0.068 53.050 53.050 -0.113 0.000 0.844 195 N CB 0.797 39.242 38.487 -0.069 0.000 1.381 195 N HN 0.298 nan 8.380 nan 0.000 0.458 196 S N 0.414 115.903 115.700 -0.352 0.000 2.410 196 S HA 0.337 4.813 4.470 0.010 0.000 0.304 196 S C -1.455 172.751 174.600 -0.656 0.000 1.095 196 S CA -0.464 57.500 58.200 -0.393 0.000 1.089 196 S CB -0.281 62.770 63.200 -0.249 0.000 0.968 196 S HN 0.133 nan 8.310 nan 0.000 0.480 197 Y N 3.242 123.289 120.300 -0.422 0.000 2.334 197 Y HA 0.451 5.007 4.550 0.010 0.000 0.336 197 Y C 0.704 176.484 175.900 -0.200 0.000 0.960 197 Y CA -0.492 57.417 58.100 -0.318 0.000 1.164 197 Y CB 2.064 40.194 38.460 -0.551 0.000 1.155 197 Y HN 0.496 nan 8.280 nan 0.000 0.478 198 T N 3.174 117.770 114.554 0.070 0.000 2.893 198 T HA 0.507 4.863 4.350 0.010 0.000 0.293 198 T C -1.173 173.386 174.700 -0.234 0.000 1.027 198 T CA -0.685 61.386 62.100 -0.049 0.000 0.988 198 T CB 0.711 69.525 68.868 -0.090 0.000 1.043 198 T HN 0.729 nan 8.240 nan 0.000 0.461 199 c N 2.157 120.476 118.600 -0.469 0.000 2.396 199 c HA 0.799 5.375 4.570 0.010 0.000 0.321 199 c C -0.430 173.399 174.090 -0.435 0.000 1.233 199 c CA -0.975 54.855 56.329 -0.831 0.000 1.440 199 c CB 0.280 41.989 42.510 -1.335 0.000 2.110 199 c HN 0.914 nan 8.230 nan 0.000 0.473 200 E N 2.183 122.174 120.200 -0.348 0.000 2.171 200 E HA 0.607 4.963 4.350 0.010 0.000 0.271 200 E C -0.441 176.050 176.600 -0.182 0.000 0.916 200 E CA -0.427 55.850 56.400 -0.206 0.000 0.774 200 E CB 2.084 31.700 29.700 -0.139 0.000 1.128 200 E HN 0.940 nan 8.360 nan 0.000 0.403 201 A N 2.838 125.573 122.820 -0.143 0.000 2.249 201 A HA 0.393 4.719 4.320 0.010 0.000 0.314 201 A C -0.283 177.253 177.584 -0.080 0.000 1.290 201 A CA -0.525 51.437 52.037 -0.126 0.000 0.893 201 A CB 0.703 19.620 19.000 -0.138 0.000 1.165 201 A HN 0.486 nan 8.150 nan 0.000 0.530 202 T N 3.644 118.163 114.554 -0.059 0.000 2.770 202 T HA 0.428 4.785 4.350 0.010 0.000 0.297 202 T C -0.540 174.172 174.700 0.020 0.000 0.997 202 T CA 0.055 62.141 62.100 -0.022 0.000 0.949 202 T CB -0.124 68.729 68.868 -0.024 0.000 0.941 202 T HN 0.723 nan 8.240 nan 0.000 0.457 203 H N 1.969 120.978 119.070 -0.102 0.000 2.895 203 H HA 0.315 4.877 4.556 0.010 0.000 0.373 203 H C 0.886 176.180 175.328 -0.057 0.000 1.174 203 H CA -0.756 55.227 56.048 -0.108 0.000 1.144 203 H CB 1.906 31.575 29.762 -0.155 0.000 1.793 203 H HN 0.546 nan 8.280 nan 0.000 0.551 204 K N 1.096 121.157 120.400 -0.566 0.000 2.218 204 K HA -0.121 4.206 4.320 0.010 0.000 0.205 204 K C 1.032 177.533 176.600 -0.164 0.000 1.046 204 K CA 2.037 58.114 56.287 -0.349 0.000 0.933 204 K CB -0.131 32.118 32.500 -0.418 0.000 0.728 204 K HN 0.624 nan 8.250 nan 0.000 0.454 205 T N -1.161 113.356 114.554 -0.061 0.000 3.227 205 T HA -0.011 4.345 4.350 0.010 0.000 0.257 205 T C 0.524 175.263 174.700 0.065 0.000 1.162 205 T CA 0.278 62.433 62.100 0.093 0.000 1.051 205 T CB -0.437 68.588 68.868 0.262 0.000 0.953 205 T HN 0.283 nan 8.240 nan 0.000 0.535 206 S N -0.645 115.072 115.700 0.029 0.000 2.552 206 S HA 0.424 4.900 4.470 0.010 0.000 0.272 206 S C 0.681 175.281 174.600 -0.001 0.000 1.150 206 S CA -0.181 58.031 58.200 0.020 0.000 0.849 206 S CB 1.289 64.507 63.200 0.030 0.000 1.113 206 S HN 0.238 nan 8.310 nan 0.000 0.458 207 T N -0.528 114.025 114.554 -0.003 0.000 2.942 207 T HA 0.241 4.597 4.350 0.010 0.000 0.265 207 T C 0.720 175.413 174.700 -0.011 0.000 1.062 207 T CA 0.717 62.811 62.100 -0.009 0.000 1.139 207 T CB -0.261 68.602 68.868 -0.008 0.000 0.883 207 T HN 0.558 nan 8.240 nan 0.000 0.468 208 S N 2.352 118.047 115.700 -0.008 0.000 2.482 208 S HA 0.588 5.065 4.470 0.010 0.000 0.303 208 S C -2.724 171.867 174.600 -0.014 0.000 1.091 208 S CA -1.243 56.949 58.200 -0.013 0.000 1.057 208 S CB 1.559 64.751 63.200 -0.013 0.000 1.031 208 S HN 0.173 nan 8.310 nan 0.000 0.485 209 P HA 0.091 nan 4.420 nan 0.000 0.264 209 P C -0.793 176.484 177.300 -0.038 0.000 1.183 209 P CA 0.158 63.237 63.100 -0.035 0.000 0.763 209 P CB 0.166 31.838 31.700 -0.048 0.000 0.807 210 I N 2.809 123.352 120.570 -0.045 0.000 2.396 210 I HA 0.130 4.306 4.170 0.010 0.000 0.289 210 I C 0.021 176.096 176.117 -0.069 0.000 1.056 210 I CA -0.287 60.986 61.300 -0.045 0.000 1.365 210 I CB 0.672 38.646 38.000 -0.042 0.000 1.407 210 I HN -0.005 nan 8.210 nan 0.000 0.509 211 V N 7.587 127.464 119.914 -0.062 0.000 2.448 211 V HA 0.452 4.578 4.120 0.010 0.000 0.295 211 V C -0.027 176.027 176.094 -0.068 0.000 1.025 211 V CA -0.741 61.511 62.300 -0.078 0.000 0.859 211 V CB 1.725 33.507 31.823 -0.069 0.000 0.988 211 V HN 0.584 nan 8.190 nan 0.000 0.431 212 K N 2.974 123.322 120.400 -0.087 0.000 2.385 212 K HA 0.899 5.225 4.320 0.010 0.000 0.248 212 K C -0.589 175.988 176.600 -0.037 0.000 0.955 212 K CA -0.481 55.772 56.287 -0.057 0.000 0.816 212 K CB 2.388 34.846 32.500 -0.070 0.000 1.250 212 K HN 0.920 nan 8.250 nan 0.000 0.434 213 S N 0.017 115.737 115.700 0.034 0.000 2.645 213 S HA 0.716 5.192 4.470 0.010 0.000 0.268 213 S C -1.370 173.348 174.600 0.198 0.000 1.110 213 S CA -1.109 57.143 58.200 0.087 0.000 0.823 213 S CB 0.666 63.846 63.200 -0.032 0.000 1.091 213 S HN 0.509 nan 8.310 nan 0.000 0.466 214 F N -0.281 119.723 119.950 0.089 0.000 2.626 214 F HA 0.788 5.321 4.527 0.010 0.000 0.311 214 F C -0.951 174.930 175.800 0.136 0.000 1.088 214 F CA -0.912 57.144 58.000 0.092 0.000 0.949 214 F CB 1.290 40.347 39.000 0.095 0.000 1.322 214 F HN 0.748 nan 8.300 nan 0.000 0.461 215 N N 1.168 119.942 118.700 0.123 0.000 2.314 215 N HA 0.352 5.098 4.740 0.010 0.000 0.304 215 N C -0.279 175.345 175.510 0.191 0.000 1.073 215 N CA -0.620 52.453 53.050 0.038 0.000 0.822 215 N CB 2.303 40.798 38.487 0.014 0.000 1.280 215 N HN 0.827 nan 8.380 nan 0.000 0.489 216 R N 1.375 121.969 120.500 0.156 0.000 2.391 216 R HA 0.027 4.373 4.340 0.010 0.000 0.225 216 R C -0.116 176.245 176.300 0.101 0.000 1.079 216 R CA -0.074 56.132 56.100 0.178 0.000 1.147 216 R CB -0.554 29.811 30.300 0.110 0.000 1.103 216 R HN 0.360 nan 8.270 nan 0.000 0.499 217 N N 1.648 120.399 118.700 0.085 0.000 2.744 217 N HA -0.069 4.677 4.740 0.010 0.000 0.290 217 N C -0.023 175.521 175.510 0.058 0.000 1.206 217 N CA 0.445 53.527 53.050 0.053 0.000 1.119 217 N CB 0.104 38.614 38.487 0.038 0.000 1.449 217 N HN 0.119 nan 8.380 nan 0.000 0.514 218 E N -0.243 119.990 120.200 0.054 0.000 4.374 218 E HA -0.279 4.077 4.350 0.010 0.000 0.182 218 E C -0.232 176.402 176.600 0.058 0.000 1.240 218 E CA 1.721 58.150 56.400 0.048 0.000 2.386 218 E CB -1.314 28.407 29.700 0.036 0.000 1.805 218 E HN 0.559 nan 8.360 nan 0.000 0.421 219 C N 0.000 119.338 119.300 0.063 0.000 2.653 219 C HA 0.000 4.466 4.460 0.010 0.000 0.325 219 C CA 0.000 59.055 59.018 0.062 0.000 1.963 219 C CB 0.000 27.770 27.740 0.051 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568