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 3nba_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N -0.181 114.405 114.554 0.053 0.000 2.913 2 T HA 0.790 5.140 4.350 0.000 0.000 0.297 2 T C 0.398 175.207 174.700 0.182 0.000 1.029 2 T CA 0.338 62.514 62.100 0.126 0.000 1.104 2 T CB 1.515 70.458 68.868 0.125 0.000 0.964 2 T HN 0.706 nan 8.240 nan 0.000 0.532 3 G N -0.173 108.740 108.800 0.189 0.000 2.702 3 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 3 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 3 G C -1.531 173.172 174.900 -0.329 0.000 1.463 3 G CA -0.503 44.586 45.100 -0.019 0.000 0.890 3 G HN 1.132 nan 8.290 nan 0.000 0.534 4 A N 0.305 122.840 122.820 -0.476 0.000 2.515 4 A HA 0.855 5.175 4.320 0.000 0.000 0.298 4 A C -1.061 176.368 177.584 -0.259 0.000 1.059 4 A CA -0.628 51.072 52.037 -0.561 0.000 0.698 4 A CB 2.065 20.387 19.000 -1.131 0.000 1.289 4 A HN 1.440 nan 8.150 nan 0.000 0.404 5 V N 0.563 120.391 119.914 -0.143 0.000 2.427 5 V HA 0.318 4.438 4.120 0.000 0.000 0.286 5 V C -0.398 175.685 176.094 -0.018 0.000 1.034 5 V CA -0.456 61.828 62.300 -0.028 0.000 0.893 5 V CB 1.195 33.069 31.823 0.086 0.000 0.982 5 V HN 0.943 nan 8.190 nan 0.000 0.452 6 C N 7.859 127.170 119.300 0.018 0.000 2.184 6 C HA 0.414 4.874 4.460 0.000 0.000 0.328 6 C C -1.921 173.193 174.990 0.206 0.000 1.081 6 C CA -1.410 57.692 59.018 0.140 0.000 1.533 6 C CB -0.379 27.518 27.740 0.262 0.000 1.905 6 C HN 0.640 nan 8.230 nan 0.000 0.439 7 P HA 0.591 nan 4.420 nan 0.000 0.276 7 P C 0.097 177.392 177.300 -0.010 0.000 1.252 7 P CA 0.682 63.814 63.100 0.052 0.000 0.802 7 P CB 1.392 33.062 31.700 -0.050 0.000 1.035 8 G N -0.719 107.913 108.800 -0.280 0.000 2.321 8 G HA2 0.187 4.147 3.960 0.000 0.000 0.298 8 G HA3 0.187 4.147 3.960 0.000 0.000 0.298 8 G C 0.374 174.839 174.900 -0.724 0.000 1.385 8 G CA -0.298 44.275 45.100 -0.879 0.000 0.856 8 G HN 0.235 nan 8.290 nan 0.000 0.584 9 S N -0.662 114.684 115.700 -0.590 0.000 2.414 9 S HA 0.122 4.592 4.470 0.000 0.000 0.227 9 S C 0.885 175.399 174.600 -0.143 0.000 1.022 9 S CA 1.048 59.093 58.200 -0.258 0.000 0.958 9 S CB -0.401 62.716 63.200 -0.139 0.000 0.797 9 S HN 1.167 nan 8.310 nan 0.000 0.493 10 F N 1.618 121.490 119.950 -0.130 0.000 2.829 10 F HA -0.179 4.348 4.527 -0.000 0.000 0.237 10 F C 0.107 175.889 175.800 -0.030 0.000 1.017 10 F CA 0.236 58.137 58.000 -0.164 0.000 0.882 10 F CB -1.917 36.975 39.000 -0.181 0.000 0.795 10 F HN 0.165 nan 8.300 nan 0.000 0.848 11 D N 1.300 121.788 120.400 0.146 0.000 2.517 11 D HA 0.331 4.971 4.640 0.000 0.000 0.301 11 D C -2.534 173.926 176.300 0.267 0.000 1.202 11 D CA -1.765 52.360 54.000 0.209 0.000 0.910 11 D CB 1.144 42.048 40.800 0.174 0.000 1.021 11 D HN 0.090 nan 8.370 nan 0.000 0.499 12 P HA 0.230 nan 4.420 nan 0.000 0.288 12 P C -0.274 177.119 177.300 0.155 0.000 1.297 12 P CA -0.815 62.299 63.100 0.025 0.000 0.864 12 P CB 1.487 33.054 31.700 -0.222 0.000 1.237 13 V N 0.905 120.903 119.914 0.140 0.000 2.673 13 V HA 0.188 4.308 4.120 0.000 0.000 0.303 13 V C 0.317 176.534 176.094 0.206 0.000 1.046 13 V CA 0.912 63.392 62.300 0.301 0.000 1.126 13 V CB -0.074 31.833 31.823 0.141 0.000 0.934 13 V HN 0.916 nan 8.190 nan 0.000 0.487 14 T N 4.273 118.970 114.554 0.238 0.000 2.937 14 T HA 0.453 4.803 4.350 0.000 0.000 0.283 14 T C 1.037 175.577 174.700 -0.267 0.000 1.012 14 T CA -0.671 61.349 62.100 -0.134 0.000 0.997 14 T CB 1.274 69.944 68.868 -0.329 0.000 1.136 14 T HN 0.476 nan 8.240 nan 0.000 0.551 15 L N 0.539 121.516 121.223 -0.410 0.000 2.265 15 L HA 0.102 4.442 4.340 0.000 0.000 0.215 15 L C 2.819 179.204 176.870 -0.808 0.000 1.117 15 L CA 1.266 55.721 54.840 -0.643 0.000 0.782 15 L CB -0.925 40.590 42.059 -0.907 0.000 0.914 15 L HN 1.023 nan 8.230 nan 0.000 0.441 16 G N -0.762 107.624 108.800 -0.690 0.000 2.404 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 16 G C 1.195 175.857 174.900 -0.397 0.000 1.174 16 G CA 0.708 45.516 45.100 -0.488 0.000 0.780 16 G HN 0.438 nan 8.290 nan 0.000 0.537 17 H N -0.295 118.570 119.070 -0.341 0.000 2.319 17 H HA -0.060 4.496 4.556 0.000 0.000 0.299 17 H C 2.767 177.443 175.328 -1.086 0.000 1.092 17 H CA 1.047 56.742 56.048 -0.587 0.000 1.302 17 H CB 0.003 29.520 29.762 -0.408 0.000 1.373 17 H HN 0.214 nan 8.280 nan 0.000 0.497 18 V N 0.815 120.385 119.914 -0.573 0.000 2.343 18 V HA -0.262 3.858 4.120 0.000 0.000 0.247 18 V C 2.008 178.007 176.094 -0.157 0.000 1.051 18 V CA 2.084 64.191 62.300 -0.322 0.000 1.036 18 V CB -0.463 31.311 31.823 -0.082 0.000 0.654 18 V HN 0.469 nan 8.190 nan 0.000 0.451 19 D N 0.081 120.380 120.400 -0.169 0.000 2.104 19 D HA -0.194 4.446 4.640 0.000 0.000 0.194 19 D C 1.962 178.269 176.300 0.012 0.000 0.994 19 D CA 1.462 55.449 54.000 -0.023 0.000 0.830 19 D CB -0.066 40.751 40.800 0.028 0.000 0.959 19 D HN 0.240 nan 8.370 nan 0.000 0.452 20 I N 0.262 120.797 120.570 -0.057 0.000 2.142 20 I HA -0.238 3.932 4.170 0.000 0.000 0.240 20 I C 2.338 178.559 176.117 0.172 0.000 1.078 20 I CA 1.116 62.443 61.300 0.044 0.000 1.343 20 I CB -1.521 36.501 38.000 0.036 0.000 1.046 20 I HN 0.202 nan 8.210 nan 0.000 0.405 21 F N 1.159 121.145 119.950 0.059 0.000 2.063 21 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 21 F C 2.637 178.443 175.800 0.009 0.000 1.109 21 F CA 1.193 59.196 58.000 0.004 0.000 1.212 21 F CB -0.555 38.413 39.000 -0.054 0.000 0.973 21 F HN 0.184 nan 8.300 nan 0.000 0.480 22 E N 0.140 120.471 120.200 0.217 0.000 2.085 22 E HA -0.216 4.134 4.350 0.000 0.000 0.194 22 E C 2.178 178.854 176.600 0.127 0.000 0.994 22 E CA 1.196 57.680 56.400 0.140 0.000 0.801 22 E CB -0.151 29.640 29.700 0.151 0.000 0.743 22 E HN 0.395 nan 8.360 nan 0.000 0.453 23 R N 0.178 120.760 120.500 0.138 0.000 2.090 23 R HA -0.015 4.325 4.340 0.000 0.000 0.228 23 R C 2.299 178.695 176.300 0.160 0.000 1.110 23 R CA 0.957 57.134 56.100 0.129 0.000 0.973 23 R CB -0.164 30.210 30.300 0.124 0.000 0.869 23 R HN 0.094 nan 8.270 nan 0.000 0.440 24 A N 1.327 124.270 122.820 0.204 0.000 1.873 24 A HA -0.077 4.243 4.320 0.000 0.000 0.215 24 A C 2.368 180.121 177.584 0.282 0.000 1.186 24 A CA 1.566 53.773 52.037 0.283 0.000 0.616 24 A CB -0.741 18.383 19.000 0.206 0.000 0.823 24 A HN 0.363 nan 8.150 nan 0.000 0.442 25 A N -0.185 122.732 122.820 0.161 0.000 2.024 25 A HA 0.146 4.466 4.320 0.000 0.000 0.220 25 A C 2.315 179.942 177.584 0.072 0.000 1.164 25 A CA 1.898 53.994 52.037 0.098 0.000 0.643 25 A CB -0.827 18.191 19.000 0.031 0.000 0.806 25 A HN 1.119 nan 8.150 nan 0.000 0.451 26 A N -1.867 120.993 122.820 0.067 0.000 2.209 26 A HA -0.011 4.309 4.320 0.000 0.000 0.212 26 A C 1.886 179.450 177.584 -0.033 0.000 1.158 26 A CA 1.367 53.417 52.037 0.023 0.000 0.742 26 A CB -0.099 18.919 19.000 0.029 0.000 0.790 26 A HN 0.500 nan 8.150 nan 0.000 0.472 27 Q N -2.263 117.503 119.800 -0.056 0.000 2.210 27 Q HA 0.304 4.644 4.340 0.000 0.000 0.252 27 Q C -0.853 174.814 176.000 -0.556 0.000 0.811 27 Q CA 0.231 55.848 55.803 -0.311 0.000 0.953 27 Q CB 0.630 29.108 28.738 -0.433 0.000 1.136 27 Q HN 0.585 nan 8.270 nan 0.000 0.491 28 F N 1.015 120.931 119.950 -0.056 0.000 2.522 28 F HA 0.309 4.836 4.527 0.000 0.000 0.324 28 F C 1.295 177.065 175.800 -0.051 0.000 1.077 28 F CA -0.892 57.068 58.000 -0.065 0.000 0.944 28 F CB 1.341 40.297 39.000 -0.074 0.000 1.175 28 F HN -0.234 nan 8.300 nan 0.000 0.468 29 D N 0.438 120.908 120.400 0.116 0.000 2.116 29 D HA -0.174 4.466 4.640 0.000 0.000 0.193 29 D C 0.353 176.687 176.300 0.057 0.000 0.998 29 D CA 1.642 55.675 54.000 0.055 0.000 0.836 29 D CB 0.210 41.031 40.800 0.035 0.000 0.951 29 D HN 0.581 nan 8.370 nan 0.000 0.449 30 E N -0.252 119.995 120.200 0.078 0.000 2.272 30 E HA 0.414 4.764 4.350 0.000 0.000 0.269 30 E C -1.657 174.947 176.600 0.005 0.000 0.877 30 E CA -0.510 55.903 56.400 0.022 0.000 0.755 30 E CB 2.415 32.112 29.700 -0.006 0.000 1.192 30 E HN -0.294 nan 8.360 nan 0.000 0.422 31 V N 3.957 123.851 119.914 -0.033 0.000 2.487 31 V HA 0.368 4.488 4.120 0.000 0.000 0.298 31 V C -0.468 175.562 176.094 -0.106 0.000 1.028 31 V CA -0.821 61.431 62.300 -0.079 0.000 0.860 31 V CB 1.710 33.491 31.823 -0.070 0.000 0.991 31 V HN 0.492 nan 8.190 nan 0.000 0.427 32 V N 5.337 125.198 119.914 -0.088 0.000 2.398 32 V HA 0.423 4.543 4.120 0.000 0.000 0.286 32 V C 0.024 176.050 176.094 -0.113 0.000 1.026 32 V CA -0.694 61.571 62.300 -0.059 0.000 0.868 32 V CB 1.792 33.662 31.823 0.078 0.000 0.982 32 V HN 0.601 nan 8.190 nan 0.000 0.443 33 V N 4.233 123.998 119.914 -0.249 0.000 2.461 33 V HA 0.623 4.743 4.120 0.000 0.000 0.275 33 V C 0.603 176.566 176.094 -0.218 0.000 1.047 33 V CA -0.183 61.895 62.300 -0.370 0.000 0.955 33 V CB 1.421 32.762 31.823 -0.802 0.000 0.988 33 V HN 1.003 nan 8.190 nan 0.000 0.471 34 A N 7.164 129.889 122.820 -0.158 0.000 2.267 34 A HA 0.732 5.052 4.320 0.000 0.000 0.315 34 A C -0.437 177.075 177.584 -0.120 0.000 1.297 34 A CA -0.500 51.323 52.037 -0.357 0.000 0.865 34 A CB 0.228 18.743 19.000 -0.808 0.000 1.165 34 A HN 0.771 nan 8.150 nan 0.000 0.513 35 I N 3.983 124.482 120.570 -0.118 0.000 2.304 35 I HA 0.377 4.547 4.170 0.000 0.000 0.291 35 I C -0.909 175.132 176.117 -0.127 0.000 1.018 35 I CA -0.414 60.900 61.300 0.024 0.000 1.260 35 I CB 0.860 38.879 38.000 0.032 0.000 1.390 35 I HN 0.550 nan 8.210 nan 0.000 0.475 36 L N 6.393 127.544 121.223 -0.119 0.000 2.408 36 L HA 0.694 5.034 4.340 0.000 0.000 0.268 36 L C -0.506 176.315 176.870 -0.082 0.000 0.986 36 L CA -0.918 53.833 54.840 -0.148 0.000 0.820 36 L CB 1.714 43.665 42.059 -0.179 0.000 1.303 36 L HN 0.283 nan 8.230 nan 0.000 0.411 37 V N 1.991 121.875 119.914 -0.050 0.000 2.394 37 V HA 0.509 4.629 4.120 0.000 0.000 0.282 37 V C -0.479 175.620 176.094 0.008 0.000 1.031 37 V CA -0.109 62.187 62.300 -0.007 0.000 0.881 37 V CB 1.525 33.361 31.823 0.022 0.000 0.982 37 V HN 0.926 nan 8.190 nan 0.000 0.451 38 N N 6.341 125.042 118.700 0.003 0.000 2.498 38 N HA 0.533 5.273 4.740 0.000 0.000 0.287 38 N C -1.886 173.633 175.510 0.016 0.000 1.097 38 N CA -1.441 51.615 53.050 0.010 0.000 0.973 38 N CB 2.026 40.515 38.487 0.003 0.000 1.153 38 N HN 0.429 nan 8.380 nan 0.000 0.472 39 P HA 0.086 nan 4.420 nan 0.000 0.225 39 P C -1.028 176.278 177.300 0.011 0.000 1.156 39 P CA 0.532 63.643 63.100 0.017 0.000 0.787 39 P CB 0.414 32.125 31.700 0.018 0.000 0.802 40 A N 0.247 123.072 122.820 0.008 0.000 2.273 40 A HA 0.387 4.707 4.320 0.000 0.000 0.320 40 A C 0.402 177.987 177.584 0.001 0.000 1.358 40 A CA -0.529 51.511 52.037 0.004 0.000 0.910 40 A CB 0.460 19.462 19.000 0.002 0.000 1.159 40 A HN -0.048 nan 8.150 nan 0.000 0.526 41 K N 0.673 121.073 120.400 0.000 0.000 2.720 41 K HA 0.518 4.838 4.320 0.000 0.000 0.281 41 K C -0.083 176.520 176.600 0.004 0.000 1.019 41 K CA -0.603 55.684 56.287 0.000 0.000 1.088 41 K CB 0.187 32.685 32.500 -0.004 0.000 1.449 41 K HN 0.564 nan 8.250 nan 0.000 0.542 42 T N 0.651 115.206 114.554 0.001 0.000 2.913 42 T HA 0.211 4.561 4.350 0.000 0.000 0.297 42 T C 0.649 175.351 174.700 0.002 0.000 1.029 42 T CA -0.725 61.377 62.100 0.004 0.000 1.104 42 T CB 1.143 70.009 68.868 -0.003 0.000 0.964 42 T HN 0.615 nan 8.240 nan 0.000 0.532 43 G N 0.584 109.395 108.800 0.017 0.000 2.570 43 G HA2 0.325 4.285 3.960 0.000 0.000 0.276 43 G HA3 0.325 4.285 3.960 0.000 0.000 0.276 43 G C 0.894 175.778 174.900 -0.026 0.000 1.346 43 G CA -0.470 44.648 45.100 0.029 0.000 1.034 43 G HN 0.810 nan 8.290 nan 0.000 0.512 44 M N -1.534 118.029 119.600 -0.061 0.000 2.394 44 M HA 0.358 4.838 4.480 0.000 0.000 0.266 44 M C -0.320 175.671 176.300 -0.514 0.000 1.098 44 M CA 0.636 55.738 55.300 -0.331 0.000 1.149 44 M CB 0.203 32.528 32.600 -0.458 0.000 1.369 44 M HN 0.258 nan 8.290 nan 0.000 0.450 45 F N 1.125 121.089 119.950 0.024 0.000 2.507 45 F HA 0.359 4.886 4.527 -0.000 0.000 0.327 45 F C -0.056 175.758 175.800 0.024 0.000 1.068 45 F CA -1.505 56.511 58.000 0.026 0.000 0.965 45 F CB 0.754 39.774 39.000 0.033 0.000 1.192 45 F HN 0.135 nan 8.300 nan 0.000 0.476 46 D N 0.520 121.044 120.400 0.208 0.000 2.312 46 D HA 0.256 4.896 4.640 0.000 0.000 0.248 46 D C 0.803 177.173 176.300 0.116 0.000 1.086 46 D CA -0.475 53.600 54.000 0.124 0.000 0.948 46 D CB 0.816 41.667 40.800 0.085 0.000 1.162 46 D HN 0.258 nan 8.370 nan 0.000 0.446 47 L N 0.734 122.005 121.223 0.081 0.000 2.089 47 L HA -0.164 4.176 4.340 0.000 0.000 0.213 47 L C 1.743 178.641 176.870 0.047 0.000 1.079 47 L CA 1.745 56.620 54.840 0.059 0.000 0.758 47 L CB -1.023 41.063 42.059 0.046 0.000 0.891 47 L HN 0.508 nan 8.230 nan 0.000 0.433 48 D N -0.321 120.109 120.400 0.051 0.000 2.097 48 D HA -0.164 4.476 4.640 0.000 0.000 0.195 48 D C 2.219 178.539 176.300 0.033 0.000 0.989 48 D CA 1.257 55.279 54.000 0.038 0.000 0.827 48 D CB 0.001 40.826 40.800 0.041 0.000 0.966 48 D HN 0.466 nan 8.370 nan 0.000 0.456 49 E N 0.208 120.443 120.200 0.060 0.000 2.047 49 E HA -0.103 4.247 4.350 0.000 0.000 0.191 49 E C 2.250 178.840 176.600 -0.018 0.000 0.987 49 E CA 0.609 57.037 56.400 0.046 0.000 0.799 49 E CB -0.024 29.762 29.700 0.143 0.000 0.752 49 E HN 0.213 nan 8.360 nan 0.000 0.449 50 R N 0.488 120.994 120.500 0.011 0.000 2.105 50 R HA -0.138 4.202 4.340 0.000 0.000 0.239 50 R C 2.352 178.629 176.300 -0.038 0.000 1.135 50 R CA 1.136 57.227 56.100 -0.015 0.000 0.967 50 R CB -0.390 29.943 30.300 0.055 0.000 0.861 50 R HN 0.221 nan 8.270 nan 0.000 0.442 51 I N 0.448 121.000 120.570 -0.029 0.000 2.202 51 I HA -0.245 3.925 4.170 0.000 0.000 0.242 51 I C 2.609 178.688 176.117 -0.063 0.000 1.091 51 I CA 1.267 62.535 61.300 -0.053 0.000 1.368 51 I CB -0.327 37.653 38.000 -0.032 0.000 1.058 51 I HN 0.184 nan 8.210 nan 0.000 0.410 52 A N 0.418 123.211 122.820 -0.045 0.000 1.898 52 A HA -0.211 4.109 4.320 0.000 0.000 0.216 52 A C 2.365 179.917 177.584 -0.055 0.000 1.181 52 A CA 1.470 53.482 52.037 -0.042 0.000 0.620 52 A CB -0.567 18.419 19.000 -0.024 0.000 0.819 52 A HN 0.314 nan 8.150 nan 0.000 0.442 53 M N -0.640 118.914 119.600 -0.077 0.000 2.080 53 M HA -0.174 4.306 4.480 0.000 0.000 0.260 53 M C 2.157 178.418 176.300 -0.065 0.000 1.068 53 M CA 1.703 56.949 55.300 -0.091 0.000 1.109 53 M CB -0.603 31.902 32.600 -0.159 0.000 1.342 53 M HN 0.282 nan 8.290 nan 0.000 0.405 54 V N 0.462 120.326 119.914 -0.084 0.000 2.255 54 V HA -0.298 3.822 4.120 0.000 0.000 0.247 54 V C 2.254 178.296 176.094 -0.086 0.000 1.051 54 V CA 1.879 64.120 62.300 -0.099 0.000 1.018 54 V CB -0.746 30.936 31.823 -0.235 0.000 0.641 54 V HN 0.445 nan 8.190 nan 0.000 0.445 55 K N -0.110 120.237 120.400 -0.090 0.000 2.009 55 K HA -0.225 4.095 4.320 0.000 0.000 0.210 55 K C 2.160 178.741 176.600 -0.033 0.000 1.049 55 K CA 2.004 58.248 56.287 -0.072 0.000 0.929 55 K CB -0.245 32.218 32.500 -0.062 0.000 0.714 55 K HN 0.563 nan 8.250 nan 0.000 0.440 56 E N 0.167 120.354 120.200 -0.022 0.000 2.204 56 E HA -0.092 4.258 4.350 0.000 0.000 0.194 56 E C 1.723 178.339 176.600 0.026 0.000 0.989 56 E CA 0.972 57.372 56.400 -0.001 0.000 0.824 56 E CB 0.133 29.828 29.700 -0.009 0.000 0.756 56 E HN 0.152 nan 8.360 nan 0.000 0.477 57 S N -0.011 115.707 115.700 0.031 0.000 2.527 57 S HA -0.049 4.421 4.470 0.000 0.000 0.222 57 S C 1.608 176.316 174.600 0.181 0.000 0.985 57 S CA 1.133 59.382 58.200 0.083 0.000 0.921 57 S CB 0.189 63.429 63.200 0.068 0.000 0.772 57 S HN 0.368 nan 8.310 nan 0.000 0.529 58 T N -0.814 113.798 114.554 0.096 0.000 3.182 58 T HA 0.100 4.450 4.350 0.000 0.000 0.277 58 T C 1.524 176.199 174.700 -0.042 0.000 1.013 58 T CA 0.375 62.471 62.100 -0.006 0.000 0.900 58 T CB -0.109 68.686 68.868 -0.121 0.000 1.098 58 T HN 0.341 nan 8.240 nan 0.000 0.543 59 T N 0.765 115.385 114.554 0.110 0.000 2.977 59 T HA -0.217 4.133 4.350 0.000 0.000 0.271 59 T C 1.777 176.530 174.700 0.088 0.000 1.105 59 T CA 1.247 63.388 62.100 0.068 0.000 1.116 59 T CB -0.833 68.076 68.868 0.068 0.000 0.878 59 T HN 0.731 nan 8.240 nan 0.000 0.509 60 H N 0.675 119.745 119.070 0.000 0.000 2.547 60 H HA 0.305 4.861 4.556 0.000 0.000 0.266 60 H C 0.416 175.749 175.328 0.008 0.000 0.988 60 H CA -0.339 55.713 56.048 0.006 0.000 1.147 60 H CB -0.535 29.234 29.762 0.013 0.000 1.365 60 H HN 0.399 nan 8.280 nan 0.000 0.589 61 L N 2.423 123.460 121.223 -0.311 0.000 2.335 61 L HA 0.280 4.620 4.340 0.000 0.000 0.268 61 L C -1.884 174.909 176.870 -0.128 0.000 1.037 61 L CA -1.819 52.876 54.840 -0.241 0.000 0.895 61 L CB 1.871 43.736 42.059 -0.324 0.000 1.266 61 L HN -0.089 nan 8.230 nan 0.000 0.439 62 P HA -0.097 nan 4.420 nan 0.000 0.221 62 P C 0.818 178.087 177.300 -0.052 0.000 1.150 62 P CA 0.895 63.965 63.100 -0.049 0.000 0.800 62 P CB 0.089 31.774 31.700 -0.026 0.000 0.787 63 N N -0.335 118.335 118.700 -0.050 0.000 2.362 63 N HA 0.005 4.745 4.740 0.000 0.000 0.204 63 N C 0.056 175.529 175.510 -0.061 0.000 1.166 63 N CA 0.068 53.094 53.050 -0.041 0.000 0.831 63 N CB -0.395 38.081 38.487 -0.017 0.000 1.008 63 N HN 0.231 nan 8.380 nan 0.000 0.472 64 L N 0.559 121.725 121.223 -0.094 0.000 2.346 64 L HA 0.573 4.913 4.340 0.000 0.000 0.274 64 L C -0.568 176.219 176.870 -0.139 0.000 1.007 64 L CA -0.989 53.770 54.840 -0.135 0.000 0.818 64 L CB 1.448 43.390 42.059 -0.194 0.000 1.284 64 L HN 0.197 nan 8.230 nan 0.000 0.424 65 R N 2.905 123.316 120.500 -0.148 0.000 2.855 65 R HA 0.866 5.206 4.340 0.000 0.000 0.266 65 R C -2.014 174.189 176.300 -0.162 0.000 1.034 65 R CA -0.864 55.157 56.100 -0.131 0.000 0.944 65 R CB 1.782 32.032 30.300 -0.082 0.000 1.219 65 R HN 0.337 nan 8.270 nan 0.000 0.474 66 V N 0.293 120.126 119.914 -0.135 0.000 2.864 66 V HA 0.621 4.741 4.120 0.000 0.000 0.314 66 V C -0.658 175.407 176.094 -0.050 0.000 1.073 66 V CA -0.740 61.473 62.300 -0.145 0.000 0.956 66 V CB 1.604 33.320 31.823 -0.178 0.000 1.023 66 V HN 0.839 nan 8.190 nan 0.000 0.435 67 Q N 1.065 120.857 119.800 -0.013 0.000 2.503 67 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 67 Q C -2.118 173.904 176.000 0.038 0.000 0.982 67 Q CA -0.460 55.397 55.803 0.091 0.000 0.907 67 Q CB 2.602 31.513 28.738 0.288 0.000 1.467 67 Q HN 0.580 nan 8.270 nan 0.000 0.394 68 V N 1.641 121.574 119.914 0.031 0.000 2.509 68 V HA 0.824 4.944 4.120 0.000 0.000 0.284 68 V C 0.447 176.473 176.094 -0.114 0.000 1.047 68 V CA 0.020 62.256 62.300 -0.108 0.000 0.952 68 V CB 1.388 33.135 31.823 -0.126 0.000 0.988 68 V HN 0.778 nan 8.190 nan 0.000 0.469 69 G N 2.704 111.287 108.800 -0.361 0.000 2.542 69 G HA2 0.679 4.639 3.960 0.000 0.000 0.311 69 G HA3 0.679 4.639 3.960 0.000 0.000 0.311 69 G C -0.976 173.701 174.900 -0.372 0.000 1.298 69 G CA -0.479 44.469 45.100 -0.253 0.000 0.973 69 G HN 0.716 nan 8.290 nan 0.000 0.487 70 H N 0.017 119.138 119.070 0.085 0.000 2.737 70 H HA 0.728 5.284 4.556 0.000 0.000 0.358 70 H C 0.935 176.296 175.328 0.056 0.000 1.187 70 H CA 0.086 56.163 56.048 0.048 0.000 1.221 70 H CB 1.699 31.490 29.762 0.049 0.000 1.799 70 H HN 1.182 nan 8.280 nan 0.000 0.568 71 G N 0.243 109.139 108.800 0.160 0.000 2.569 71 G HA2 -0.279 3.681 3.960 0.000 0.000 0.259 71 G HA3 -0.279 3.681 3.960 0.000 0.000 0.259 71 G C -0.344 174.600 174.900 0.073 0.000 1.263 71 G CA -0.238 44.924 45.100 0.103 0.000 0.928 71 G HN 0.544 nan 8.290 nan 0.000 0.572 72 L N 0.565 121.830 121.223 0.069 0.000 2.499 72 L HA 0.125 4.465 4.340 0.000 0.000 0.273 72 L C 2.196 179.110 176.870 0.073 0.000 1.195 72 L CA -0.361 54.513 54.840 0.056 0.000 0.882 72 L CB 0.819 42.908 42.059 0.050 0.000 1.133 72 L HN 0.449 nan 8.230 nan 0.000 0.483 73 V N 3.946 123.887 119.914 0.044 0.000 2.469 73 V HA -0.249 3.871 4.120 0.000 0.000 0.251 73 V C 2.178 178.334 176.094 0.104 0.000 1.064 73 V CA 1.920 64.250 62.300 0.051 0.000 1.066 73 V CB -0.474 31.350 31.823 0.002 0.000 0.667 73 V HN 0.869 nan 8.190 nan 0.000 0.461 74 V N -1.467 118.489 119.914 0.070 0.000 2.427 74 V HA -0.205 3.915 4.120 0.000 0.000 0.248 74 V C 2.090 178.227 176.094 0.072 0.000 1.051 74 V CA 2.201 64.538 62.300 0.061 0.000 1.048 74 V CB -0.906 30.939 31.823 0.035 0.000 0.666 74 V HN 0.434 nan 8.190 nan 0.000 0.456 75 D N 0.153 120.602 120.400 0.082 0.000 2.117 75 D HA -0.139 4.501 4.640 0.000 0.000 0.197 75 D C 1.834 178.187 176.300 0.088 0.000 0.987 75 D CA 1.731 55.773 54.000 0.071 0.000 0.829 75 D CB -0.459 40.384 40.800 0.072 0.000 0.961 75 D HN 0.560 nan 8.370 nan 0.000 0.460 76 F N 1.240 121.189 119.950 -0.002 0.000 2.161 76 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 76 F C 2.163 177.951 175.800 -0.020 0.000 1.089 76 F CA 1.012 59.006 58.000 -0.010 0.000 1.282 76 F CB 0.008 38.999 39.000 -0.016 0.000 1.010 76 F HN -0.212 nan 8.300 nan 0.000 0.485 77 V N 1.017 121.040 119.914 0.182 0.000 2.270 77 V HA -0.256 3.864 4.120 0.000 0.000 0.245 77 V C 2.464 178.541 176.094 -0.028 0.000 1.043 77 V CA 2.079 64.431 62.300 0.086 0.000 1.014 77 V CB -0.618 31.256 31.823 0.084 0.000 0.645 77 V HN 0.254 nan 8.190 nan 0.000 0.447 78 R N 0.921 121.410 120.500 -0.018 0.000 2.120 78 R HA -0.116 4.224 4.340 0.000 0.000 0.234 78 R C 2.419 178.675 176.300 -0.074 0.000 1.123 78 R CA 1.693 57.771 56.100 -0.035 0.000 0.975 78 R CB -0.725 29.564 30.300 -0.018 0.000 0.866 78 R HN 0.676 nan 8.270 nan 0.000 0.446 79 S N -0.419 115.212 115.700 -0.115 0.000 2.561 79 S HA -0.042 4.428 4.470 0.000 0.000 0.225 79 S C 1.724 176.195 174.600 -0.215 0.000 0.977 79 S CA 0.321 58.429 58.200 -0.153 0.000 0.926 79 S CB -0.150 62.953 63.200 -0.161 0.000 0.769 79 S HN 0.301 nan 8.310 nan 0.000 0.533 80 C N 1.206 120.359 119.300 -0.244 0.000 2.791 80 C HA 0.609 5.069 4.460 0.000 0.000 0.270 80 C C 1.962 176.879 174.990 -0.122 0.000 1.257 80 C CA -0.261 58.627 59.018 -0.218 0.000 1.699 80 C CB -1.246 26.352 27.740 -0.237 0.000 1.904 80 C HN 0.832 nan 8.230 nan 0.000 0.603 81 G N 0.977 109.720 108.800 -0.094 0.000 2.143 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 81 G C -0.139 174.736 174.900 -0.042 0.000 0.991 81 G CA 0.433 45.498 45.100 -0.059 0.000 0.689 81 G HN 0.517 nan 8.290 nan 0.000 0.522 82 M N -0.760 118.813 119.600 -0.045 0.000 2.777 82 M HA 0.638 5.118 4.480 0.000 0.000 0.307 82 M C 1.180 177.470 176.300 -0.015 0.000 1.228 82 M CA -0.039 55.241 55.300 -0.032 0.000 0.871 82 M CB 2.025 34.593 32.600 -0.052 0.000 1.721 82 M HN 0.280 nan 8.290 nan 0.000 0.487 83 T N -2.709 111.844 114.554 -0.003 0.000 3.209 83 T HA 0.650 5.000 4.350 0.000 0.000 0.295 83 T C -0.183 174.540 174.700 0.039 0.000 0.977 83 T CA -0.419 61.694 62.100 0.022 0.000 0.922 83 T CB 0.182 69.074 68.868 0.041 0.000 1.152 83 T HN 0.679 nan 8.240 nan 0.000 0.527 84 A N 1.202 124.022 122.820 -0.000 0.000 2.422 84 A HA 0.816 5.136 4.320 0.000 0.000 0.302 84 A C -0.932 176.618 177.584 -0.057 0.000 1.041 84 A CA -0.843 51.204 52.037 0.016 0.000 0.708 84 A CB 1.153 20.167 19.000 0.024 0.000 1.257 84 A HN 0.440 nan 8.150 nan 0.000 0.414 85 I N 1.896 122.455 120.570 -0.018 0.000 2.392 85 I HA 0.449 4.619 4.170 0.000 0.000 0.295 85 I C -0.474 175.608 176.117 -0.059 0.000 0.985 85 I CA -0.724 60.546 61.300 -0.051 0.000 1.221 85 I CB 1.900 39.869 38.000 -0.051 0.000 1.366 85 I HN 0.330 nan 8.210 nan 0.000 0.467 86 V N 6.636 126.513 119.914 -0.060 0.000 2.513 86 V HA 0.503 4.623 4.120 0.000 0.000 0.299 86 V C -0.168 175.964 176.094 0.063 0.000 1.035 86 V CA -0.579 61.720 62.300 -0.001 0.000 0.889 86 V CB 1.854 33.674 31.823 -0.005 0.000 0.988 86 V HN 0.655 nan 8.190 nan 0.000 0.440 87 K N 1.906 122.364 120.400 0.096 0.000 2.508 87 K HA 0.670 4.990 4.320 0.000 0.000 0.260 87 K C -0.225 176.551 176.600 0.293 0.000 0.949 87 K CA -0.633 55.775 56.287 0.201 0.000 0.834 87 K CB 2.428 35.064 32.500 0.226 0.000 1.365 87 K HN 0.850 nan 8.250 nan 0.000 0.437 88 G N 1.792 110.748 108.800 0.259 0.000 2.400 88 G HA2 0.596 4.556 3.960 0.000 0.000 0.301 88 G HA3 0.596 4.556 3.960 0.000 0.000 0.301 88 G C -0.900 174.137 174.900 0.228 0.000 1.154 88 G CA -0.567 44.667 45.100 0.225 0.000 0.852 88 G HN 0.349 nan 8.290 nan 0.000 0.511 89 L N 1.720 123.057 121.223 0.189 0.000 2.356 89 L HA 0.440 4.780 4.340 0.000 0.000 0.277 89 L C 1.297 178.219 176.870 0.087 0.000 0.996 89 L CA -0.915 54.004 54.840 0.131 0.000 0.822 89 L CB 2.621 44.739 42.059 0.098 0.000 1.256 89 L HN 0.641 nan 8.230 nan 0.000 0.413 90 R N 0.459 121.001 120.500 0.070 0.000 2.066 90 R HA 0.074 4.414 4.340 0.000 0.000 0.224 90 R C 0.397 176.725 176.300 0.048 0.000 1.122 90 R CA 1.161 57.294 56.100 0.054 0.000 0.974 90 R CB 0.077 30.406 30.300 0.048 0.000 0.871 90 R HN 0.762 nan 8.270 nan 0.000 0.435 91 T N -4.586 109.998 114.554 0.050 0.000 2.864 91 T HA 0.385 4.735 4.350 0.000 0.000 0.299 91 T C 1.072 175.806 174.700 0.058 0.000 1.166 91 T CA -0.431 61.694 62.100 0.043 0.000 1.007 91 T CB 1.980 70.873 68.868 0.041 0.000 1.219 91 T HN 0.081 nan 8.240 nan 0.000 0.506 92 G N 0.414 109.240 108.800 0.043 0.000 2.485 92 G HA2 -0.154 3.806 3.960 0.000 0.000 0.221 92 G HA3 -0.154 3.806 3.960 0.000 0.000 0.221 92 G C 1.209 176.186 174.900 0.129 0.000 1.115 92 G CA 1.505 46.648 45.100 0.072 0.000 0.751 92 G HN 0.785 nan 8.290 nan 0.000 0.567 93 T N 0.643 115.246 114.554 0.083 0.000 2.812 93 T HA -0.035 4.316 4.350 0.000 0.000 0.264 93 T C 2.025 176.775 174.700 0.083 0.000 1.042 93 T CA 1.174 63.318 62.100 0.072 0.000 1.140 93 T CB -0.212 68.680 68.868 0.039 0.000 0.870 93 T HN 0.217 nan 8.240 nan 0.000 0.445 94 D N 0.816 121.266 120.400 0.083 0.000 2.149 94 D HA -0.087 4.553 4.640 0.000 0.000 0.198 94 D C 1.751 178.096 176.300 0.076 0.000 0.990 94 D CA 0.846 54.904 54.000 0.096 0.000 0.839 94 D CB -0.381 40.472 40.800 0.088 0.000 0.948 94 D HN 0.349 nan 8.370 nan 0.000 0.460 95 F N 2.047 121.941 119.950 -0.094 0.000 2.126 95 F HA -0.155 4.372 4.527 0.000 0.000 0.299 95 F C 2.148 177.861 175.800 -0.145 0.000 1.096 95 F CA 1.426 59.291 58.000 -0.225 0.000 1.255 95 F CB -0.130 38.729 39.000 -0.235 0.000 0.997 95 F HN -0.118 nan 8.300 nan 0.000 0.479 96 E N -1.286 118.826 120.200 -0.148 0.000 2.110 96 E HA -0.271 4.079 4.350 0.000 0.000 0.193 96 E C 1.930 178.439 176.600 -0.152 0.000 0.988 96 E CA 1.508 57.799 56.400 -0.181 0.000 0.804 96 E CB -0.458 29.243 29.700 0.001 0.000 0.745 96 E HN 0.630 nan 8.360 nan 0.000 0.458 97 Y N 1.625 121.821 120.300 -0.172 0.000 2.206 97 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 97 Y C 2.034 177.853 175.900 -0.136 0.000 1.123 97 Y CA 1.158 59.185 58.100 -0.121 0.000 1.142 97 Y CB 0.240 38.661 38.460 -0.066 0.000 1.006 97 Y HN -0.121 nan 8.280 nan 0.000 0.518 98 E N 0.538 120.598 120.200 -0.234 0.000 2.150 98 E HA -0.199 4.151 4.350 0.000 0.000 0.193 98 E C 2.257 178.719 176.600 -0.230 0.000 0.985 98 E CA 1.156 57.435 56.400 -0.203 0.000 0.814 98 E CB -0.662 29.026 29.700 -0.020 0.000 0.752 98 E HN 0.597 nan 8.360 nan 0.000 0.466 99 L N 0.906 121.831 121.223 -0.497 0.000 2.046 99 L HA -0.255 4.085 4.340 0.000 0.000 0.208 99 L C 2.350 179.073 176.870 -0.245 0.000 1.077 99 L CA 1.551 56.123 54.840 -0.447 0.000 0.747 99 L CB -0.106 41.471 42.059 -0.804 0.000 0.896 99 L HN 0.015 nan 8.230 nan 0.000 0.432 100 Q N -0.567 119.069 119.800 -0.274 0.000 2.002 100 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 100 Q C 2.221 178.109 176.000 -0.186 0.000 0.988 100 Q CA 2.880 58.554 55.803 -0.214 0.000 0.843 100 Q CB -0.279 28.320 28.738 -0.232 0.000 0.908 100 Q HN 0.548 nan 8.270 nan 0.000 0.420 101 M N -0.373 119.078 119.600 -0.248 0.000 2.108 101 M HA -0.178 4.302 4.480 0.000 0.000 0.261 101 M C 2.353 178.605 176.300 -0.079 0.000 1.066 101 M CA 1.438 56.635 55.300 -0.172 0.000 1.107 101 M CB -0.640 31.830 32.600 -0.216 0.000 1.356 101 M HN 0.292 nan 8.290 nan 0.000 0.406 102 A N 0.563 123.361 122.820 -0.037 0.000 1.873 102 A HA -0.257 4.063 4.320 0.000 0.000 0.218 102 A C 2.051 179.627 177.584 -0.013 0.000 1.193 102 A CA 2.067 54.105 52.037 0.001 0.000 0.629 102 A CB -0.943 18.118 19.000 0.101 0.000 0.826 102 A HN 0.593 nan 8.150 nan 0.000 0.447 103 Q N -2.024 117.761 119.800 -0.026 0.000 2.119 103 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 103 Q C 2.132 178.136 176.000 0.006 0.000 0.972 103 Q CA 1.629 57.424 55.803 -0.013 0.000 0.847 103 Q CB -0.246 28.470 28.738 -0.036 0.000 0.903 103 Q HN 0.698 nan 8.270 nan 0.000 0.433 104 M N 1.042 120.630 119.600 -0.021 0.000 2.086 104 M HA -0.160 4.320 4.480 0.000 0.000 0.261 104 M C 1.264 177.597 176.300 0.055 0.000 1.067 104 M CA 1.624 56.926 55.300 0.004 0.000 1.116 104 M CB -0.218 32.361 32.600 -0.035 0.000 1.348 104 M HN 0.048 nan 8.290 nan 0.000 0.407 105 N N 0.212 118.924 118.700 0.020 0.000 2.166 105 N HA -0.154 4.586 4.740 0.000 0.000 0.186 105 N C 1.730 177.259 175.510 0.032 0.000 1.019 105 N CA 1.168 54.232 53.050 0.022 0.000 0.856 105 N CB -0.358 38.129 38.487 0.000 0.000 0.993 105 N HN 0.495 nan 8.380 nan 0.000 0.426 106 K N -0.038 120.383 120.400 0.037 0.000 2.062 106 K HA -0.132 4.188 4.320 0.000 0.000 0.205 106 K C 1.918 178.547 176.600 0.049 0.000 1.051 106 K CA 0.854 57.160 56.287 0.032 0.000 0.941 106 K CB -0.110 32.404 32.500 0.024 0.000 0.719 106 K HN 0.263 nan 8.250 nan 0.000 0.440 107 H N 1.363 120.425 119.070 -0.012 0.000 2.352 107 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 107 H C 1.846 177.171 175.328 -0.006 0.000 1.097 107 H CA 2.350 58.393 56.048 -0.009 0.000 1.311 107 H CB -0.117 29.637 29.762 -0.012 0.000 1.377 107 H HN 0.307 nan 8.280 nan 0.000 0.504 108 I N -3.093 117.485 120.570 0.015 0.000 3.059 108 I HA 0.291 4.461 4.170 0.000 0.000 0.270 108 I C 1.617 177.699 176.117 -0.058 0.000 1.238 108 I CA 1.095 62.368 61.300 -0.046 0.000 1.478 108 I CB 0.319 38.352 38.000 0.055 0.000 1.097 108 I HN 0.330 nan 8.210 nan 0.000 0.455 109 A N 0.508 123.306 122.820 -0.036 0.000 2.699 109 A HA 0.525 4.845 4.320 0.000 0.000 0.242 109 A C 1.529 179.104 177.584 -0.016 0.000 1.142 109 A CA 0.370 52.394 52.037 -0.023 0.000 1.008 109 A CB -0.217 18.782 19.000 -0.002 0.000 1.232 109 A HN 0.665 nan 8.150 nan 0.000 0.574 110 G N -0.451 108.339 108.800 -0.018 0.000 2.186 110 G HA2 -0.224 3.736 3.960 0.000 0.000 0.266 110 G HA3 -0.224 3.736 3.960 0.000 0.000 0.266 110 G C 0.382 175.288 174.900 0.010 0.000 0.982 110 G CA 0.524 45.621 45.100 -0.005 0.000 0.670 110 G HN 1.108 nan 8.290 nan 0.000 0.533 111 V N 1.115 121.035 119.914 0.011 0.000 2.555 111 V HA 0.424 4.544 4.120 0.000 0.000 0.286 111 V C 0.565 176.667 176.094 0.014 0.000 1.044 111 V CA -0.216 62.095 62.300 0.019 0.000 1.026 111 V CB 1.624 33.458 31.823 0.017 0.000 0.981 111 V HN 0.357 nan 8.190 nan 0.000 0.480 112 D N 2.513 122.933 120.400 0.033 0.000 2.326 112 D HA 0.508 5.148 4.640 0.000 0.000 0.251 112 D C -0.456 175.825 176.300 -0.032 0.000 1.023 112 D CA -0.192 53.808 54.000 -0.000 0.000 0.966 112 D CB 2.065 42.895 40.800 0.051 0.000 1.156 112 D HN 0.565 nan 8.370 nan 0.000 0.494 113 T N 1.629 116.068 114.554 -0.191 0.000 2.848 113 T HA 0.451 4.801 4.350 0.000 0.000 0.285 113 T C -0.715 173.655 174.700 -0.549 0.000 0.995 113 T CA -0.439 61.472 62.100 -0.315 0.000 0.970 113 T CB 0.441 69.022 68.868 -0.477 0.000 0.976 113 T HN 0.105 nan 8.240 nan 0.000 0.441 114 F N 2.606 122.337 119.950 -0.366 0.000 2.427 114 F HA 0.645 5.172 4.527 -0.000 0.000 0.346 114 F C -0.348 175.272 175.800 -0.301 0.000 1.120 114 F CA -1.213 56.661 58.000 -0.211 0.000 1.033 114 F CB 0.912 39.923 39.000 0.018 0.000 1.126 114 F HN 0.450 nan 8.300 nan 0.000 0.462 115 F N 2.448 122.538 119.950 0.234 0.000 2.458 115 F HA 0.703 5.230 4.527 -0.000 0.000 0.330 115 F C -0.023 175.893 175.800 0.194 0.000 1.082 115 F CA -1.248 56.872 58.000 0.200 0.000 0.995 115 F CB 1.559 40.673 39.000 0.190 0.000 1.170 115 F HN 0.225 nan 8.300 nan 0.000 0.478 116 V N -0.116 120.012 119.914 0.356 0.000 2.769 116 V HA 0.913 5.033 4.120 0.000 0.000 0.312 116 V C -0.278 175.933 176.094 0.194 0.000 1.061 116 V CA -1.408 61.038 62.300 0.244 0.000 0.931 116 V CB 1.122 33.065 31.823 0.201 0.000 1.010 116 V HN 0.976 nan 8.190 nan 0.000 0.433 117 A N 2.458 125.360 122.820 0.136 0.000 2.409 117 A HA 0.540 4.860 4.320 0.000 0.000 0.267 117 A C 0.710 178.348 177.584 0.090 0.000 1.127 117 A CA 0.534 52.628 52.037 0.095 0.000 0.795 117 A CB 0.095 19.130 19.000 0.059 0.000 1.061 117 A HN 1.475 nan 8.150 nan 0.000 0.502 118 T N 2.021 116.625 114.554 0.083 0.000 2.923 118 T HA 0.259 4.609 4.350 0.000 0.000 0.320 118 T C 0.752 175.493 174.700 0.068 0.000 1.074 118 T CA 0.371 62.516 62.100 0.074 0.000 1.131 118 T CB -0.145 68.758 68.868 0.058 0.000 1.058 118 T HN 1.572 nan 8.240 nan 0.000 0.535 119 A N 6.649 129.522 122.820 0.087 0.000 2.520 119 A HA 0.375 4.695 4.320 0.000 0.000 0.245 119 A C -0.989 176.596 177.584 0.002 0.000 1.072 119 A CA -1.128 50.946 52.037 0.062 0.000 0.761 119 A CB -0.168 18.910 19.000 0.131 0.000 1.004 119 A HN 0.760 nan 8.150 nan 0.000 0.499 120 P HA -0.250 nan 4.420 nan 0.000 0.215 120 P C 1.542 178.804 177.300 -0.063 0.000 1.157 120 P CA 1.862 64.947 63.100 -0.024 0.000 0.874 120 P CB -0.027 31.657 31.700 -0.027 0.000 0.790 121 R N -1.088 119.285 120.500 -0.211 0.000 2.237 121 R HA -0.103 4.237 4.340 0.000 0.000 0.219 121 R C 0.884 176.887 176.300 -0.494 0.000 1.080 121 R CA 1.451 57.351 56.100 -0.333 0.000 0.995 121 R CB -1.011 28.992 30.300 -0.494 0.000 0.875 121 R HN 0.282 nan 8.270 nan 0.000 0.462 122 Y N 1.015 121.237 120.300 -0.130 0.000 2.531 122 Y HA 0.150 4.700 4.550 0.000 0.000 0.249 122 Y C 2.221 177.925 175.900 -0.327 0.000 1.168 122 Y CA -0.053 57.842 58.100 -0.342 0.000 1.226 122 Y CB 0.819 39.121 38.460 -0.263 0.000 1.177 122 Y HN 0.183 nan 8.280 nan 0.000 0.527 123 S N 1.044 116.726 115.700 -0.029 0.000 2.407 123 S HA -0.293 4.177 4.470 0.000 0.000 0.235 123 S C 1.435 176.072 174.600 0.063 0.000 1.036 123 S CA 1.793 60.022 58.200 0.047 0.000 1.013 123 S CB -1.142 62.126 63.200 0.113 0.000 0.820 123 S HN 0.606 nan 8.310 nan 0.000 0.476 124 F N 0.989 120.959 119.950 0.034 0.000 2.732 124 F HA 0.597 5.124 4.527 0.000 0.000 0.303 124 F C -0.015 175.799 175.800 0.023 0.000 1.110 124 F CA -0.987 57.027 58.000 0.023 0.000 1.355 124 F CB -0.353 38.656 39.000 0.016 0.000 1.081 124 F HN -0.086 nan 8.300 nan 0.000 0.565 125 V N 2.271 121.956 119.914 -0.382 0.000 2.461 125 V HA 0.494 4.614 4.120 0.000 0.000 0.275 125 V C 0.121 176.114 176.094 -0.168 0.000 1.047 125 V CA -0.327 61.794 62.300 -0.299 0.000 0.955 125 V CB 0.639 32.235 31.823 -0.378 0.000 0.988 125 V HN 0.482 nan 8.190 nan 0.000 0.471 126 S N 2.188 117.830 115.700 -0.097 0.000 2.556 126 S HA 0.414 4.884 4.470 0.000 0.000 0.271 126 S C 0.569 175.153 174.600 -0.027 0.000 1.135 126 S CA -0.342 57.816 58.200 -0.071 0.000 0.858 126 S CB 1.818 65.008 63.200 -0.016 0.000 1.114 126 S HN 0.408 nan 8.310 nan 0.000 0.468 127 S N 1.661 117.372 115.700 0.018 0.000 2.370 127 S HA -0.149 4.321 4.470 0.000 0.000 0.226 127 S C 2.215 176.856 174.600 0.069 0.000 1.033 127 S CA 1.968 60.216 58.200 0.080 0.000 1.011 127 S CB -0.647 62.641 63.200 0.146 0.000 0.852 127 S HN 1.009 nan 8.310 nan 0.000 0.457 128 S N 1.239 116.968 115.700 0.048 0.000 2.387 128 S HA 0.022 4.492 4.470 0.000 0.000 0.226 128 S C 1.822 176.446 174.600 0.039 0.000 1.026 128 S CA 0.701 58.925 58.200 0.040 0.000 0.972 128 S CB -0.470 62.743 63.200 0.022 0.000 0.814 128 S HN 0.302 nan 8.310 nan 0.000 0.477 129 L N 2.149 123.396 121.223 0.039 0.000 2.044 129 L HA 0.271 4.611 4.340 0.000 0.000 0.205 129 L C 2.788 179.694 176.870 0.060 0.000 1.075 129 L CA 1.662 56.532 54.840 0.050 0.000 0.747 129 L CB -1.311 40.787 42.059 0.065 0.000 0.903 129 L HN 0.359 nan 8.230 nan 0.000 0.435 130 A N -0.618 122.237 122.820 0.057 0.000 1.908 130 A HA -0.273 4.047 4.320 0.000 0.000 0.218 130 A C 2.349 179.976 177.584 0.071 0.000 1.181 130 A CA 2.137 54.212 52.037 0.063 0.000 0.627 130 A CB -0.549 18.479 19.000 0.046 0.000 0.818 130 A HN 0.495 nan 8.150 nan 0.000 0.445 131 K N -0.642 119.804 120.400 0.076 0.000 2.057 131 K HA -0.152 4.168 4.320 0.000 0.000 0.207 131 K C 2.079 178.708 176.600 0.048 0.000 1.049 131 K CA 1.527 57.858 56.287 0.074 0.000 0.931 131 K CB -0.188 32.357 32.500 0.076 0.000 0.714 131 K HN 0.617 nan 8.250 nan 0.000 0.440 132 E N 0.336 120.561 120.200 0.041 0.000 2.058 132 E HA -0.194 4.156 4.350 0.000 0.000 0.194 132 E C 2.031 178.650 176.600 0.032 0.000 0.997 132 E CA 1.360 57.779 56.400 0.030 0.000 0.801 132 E CB 0.042 29.759 29.700 0.028 0.000 0.746 132 E HN 0.043 nan 8.360 nan 0.000 0.450 133 V N 1.004 120.944 119.914 0.043 0.000 2.307 133 V HA -0.258 3.862 4.120 0.000 0.000 0.245 133 V C 2.279 178.397 176.094 0.041 0.000 1.045 133 V CA 1.788 64.114 62.300 0.043 0.000 1.024 133 V CB -0.632 31.226 31.823 0.057 0.000 0.651 133 V HN 0.329 nan 8.190 nan 0.000 0.449 134 A N -0.638 122.211 122.820 0.048 0.000 1.902 134 A HA -0.240 4.080 4.320 0.000 0.000 0.217 134 A C 2.199 179.803 177.584 0.034 0.000 1.181 134 A CA 2.115 54.180 52.037 0.047 0.000 0.623 134 A CB -0.553 18.484 19.000 0.063 0.000 0.818 134 A HN 0.491 nan 8.150 nan 0.000 0.443 135 M N -0.872 118.744 119.600 0.027 0.000 2.530 135 M HA -0.031 4.449 4.480 0.000 0.000 0.261 135 M C 0.834 177.142 176.300 0.012 0.000 1.067 135 M CA 1.009 56.317 55.300 0.013 0.000 1.071 135 M CB -0.180 32.422 32.600 0.005 0.000 1.405 135 M HN 0.339 nan 8.290 nan 0.000 0.478 136 L N -1.622 119.611 121.223 0.018 0.000 2.906 136 L HA 0.314 4.654 4.340 0.000 0.000 0.255 136 L C 1.154 178.034 176.870 0.017 0.000 1.166 136 L CA 0.026 54.875 54.840 0.015 0.000 0.977 136 L CB 0.492 42.560 42.059 0.014 0.000 1.313 136 L HN 0.481 nan 8.230 nan 0.000 0.549 137 G N 0.007 108.819 108.800 0.021 0.000 2.176 137 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 137 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 137 G C 0.558 175.473 174.900 0.025 0.000 0.986 137 G CA -0.208 44.904 45.100 0.021 0.000 0.643 137 G HN 0.478 nan 8.290 nan 0.000 0.522 138 G N -0.318 108.499 108.800 0.029 0.000 2.539 138 G HA2 0.466 4.426 3.960 0.000 0.000 0.258 138 G HA3 0.466 4.426 3.960 0.000 0.000 0.258 138 G C -0.547 174.377 174.900 0.041 0.000 1.202 138 G CA 0.449 45.569 45.100 0.033 0.000 0.851 138 G HN 0.329 nan 8.290 nan 0.000 0.556 139 D N 0.454 120.881 120.400 0.044 0.000 2.396 139 D HA 0.193 4.833 4.640 0.000 0.000 0.225 139 D C 1.038 177.377 176.300 0.064 0.000 1.121 139 D CA -0.683 53.346 54.000 0.048 0.000 0.853 139 D CB 1.219 42.044 40.800 0.041 0.000 1.043 139 D HN 0.197 nan 8.370 nan 0.000 0.500 140 V N 2.001 121.954 119.914 0.065 0.000 3.342 140 V HA 0.122 4.242 4.120 0.000 0.000 0.322 140 V C 1.702 177.833 176.094 0.061 0.000 1.370 140 V CA 0.451 62.797 62.300 0.076 0.000 1.170 140 V CB -0.535 31.331 31.823 0.073 0.000 1.101 140 V HN 0.470 nan 8.190 nan 0.000 0.442 141 S N 1.074 116.807 115.700 0.055 0.000 2.402 141 S HA -0.168 4.302 4.470 0.000 0.000 0.229 141 S C 1.522 176.148 174.600 0.043 0.000 1.021 141 S CA 1.524 59.749 58.200 0.042 0.000 0.974 141 S CB -0.506 62.717 63.200 0.038 0.000 0.800 141 S HN 0.733 nan 8.310 nan 0.000 0.484 142 E N 0.654 120.891 120.200 0.062 0.000 2.511 142 E HA 0.169 4.519 4.350 0.000 0.000 0.196 142 E C 1.276 177.935 176.600 0.098 0.000 1.066 142 E CA 0.343 56.790 56.400 0.079 0.000 0.871 142 E CB -0.136 29.621 29.700 0.096 0.000 0.863 142 E HN 0.610 nan 8.360 nan 0.000 0.520 143 L N -0.183 121.075 121.223 0.058 0.000 2.609 143 L HA 0.236 4.576 4.340 0.000 0.000 0.230 143 L C 0.506 177.317 176.870 -0.099 0.000 1.087 143 L CA 0.055 54.898 54.840 0.004 0.000 0.874 143 L CB 0.287 42.346 42.059 -0.001 0.000 1.114 143 L HN 0.009 nan 8.230 nan 0.000 0.488 144 L N 0.264 121.455 121.223 -0.054 0.000 2.333 144 L HA 0.529 4.869 4.340 0.000 0.000 0.269 144 L C -2.462 174.374 176.870 -0.056 0.000 1.010 144 L CA -2.087 52.713 54.840 -0.067 0.000 0.818 144 L CB 1.477 43.521 42.059 -0.026 0.000 1.306 144 L HN -0.276 nan 8.230 nan 0.000 0.430 145 P HA 0.094 nan 4.420 nan 0.000 0.274 145 P C 0.168 177.452 177.300 -0.027 0.000 1.231 145 P CA -0.343 62.731 63.100 -0.043 0.000 0.790 145 P CB 1.035 32.714 31.700 -0.035 0.000 0.951 146 E N 3.451 123.640 120.200 -0.018 0.000 2.086 146 E HA -0.200 4.150 4.350 0.000 0.000 0.200 146 E C -0.873 175.720 176.600 -0.011 0.000 1.012 146 E CA 2.465 58.860 56.400 -0.010 0.000 0.812 146 E CB -2.195 27.501 29.700 -0.007 0.000 0.743 146 E HN 0.386 nan 8.360 nan 0.000 0.453 147 P HA -0.134 nan 4.420 nan 0.000 0.223 147 P C 0.893 178.165 177.300 -0.047 0.000 1.140 147 P CA 1.042 64.126 63.100 -0.025 0.000 0.783 147 P CB 0.117 31.802 31.700 -0.025 0.000 0.759 148 V N -1.594 118.290 119.914 -0.051 0.000 3.212 148 V HA 0.035 4.155 4.120 0.000 0.000 0.244 148 V C 2.053 178.138 176.094 -0.016 0.000 1.151 148 V CA 0.805 63.057 62.300 -0.080 0.000 1.119 148 V CB -0.706 31.056 31.823 -0.101 0.000 0.838 148 V HN 0.067 nan 8.190 nan 0.000 0.470 149 N N 1.153 119.853 118.700 0.000 0.000 2.120 149 N HA -0.187 4.553 4.740 0.000 0.000 0.188 149 N C 1.955 177.485 175.510 0.033 0.000 1.024 149 N CA 1.693 54.757 53.050 0.024 0.000 0.852 149 N CB -0.306 38.192 38.487 0.018 0.000 1.003 149 N HN 0.485 nan 8.380 nan 0.000 0.424 150 R N 1.262 121.775 120.500 0.021 0.000 2.081 150 R HA 0.004 4.344 4.340 0.000 0.000 0.235 150 R C 2.003 178.330 176.300 0.045 0.000 1.131 150 R CA 1.290 57.406 56.100 0.027 0.000 0.960 150 R CB -0.023 30.287 30.300 0.015 0.000 0.856 150 R HN 0.116 nan 8.270 nan 0.000 0.436 151 R N -0.262 120.268 120.500 0.050 0.000 2.189 151 R HA -0.035 4.305 4.340 0.000 0.000 0.218 151 R C 2.021 178.420 176.300 0.164 0.000 1.074 151 R CA 0.661 56.823 56.100 0.103 0.000 0.991 151 R CB -0.098 30.258 30.300 0.093 0.000 0.883 151 R HN 0.185 nan 8.270 nan 0.000 0.457 152 L N 0.491 121.799 121.223 0.142 0.000 2.095 152 L HA -0.046 4.294 4.340 0.000 0.000 0.204 152 L C 2.129 179.055 176.870 0.094 0.000 1.080 152 L CA 1.543 56.474 54.840 0.153 0.000 0.759 152 L CB -0.259 41.881 42.059 0.135 0.000 0.914 152 L HN -0.012 nan 8.230 nan 0.000 0.439 153 R N -0.081 120.460 120.500 0.070 0.000 2.096 153 R HA -0.147 4.193 4.340 0.000 0.000 0.240 153 R C 0.257 176.585 176.300 0.047 0.000 1.139 153 R CA 1.488 57.618 56.100 0.050 0.000 0.952 153 R CB -0.576 29.748 30.300 0.040 0.000 0.854 153 R HN 0.371 nan 8.270 nan 0.000 0.436 154 D N 0.832 121.264 120.400 0.053 0.000 3.032 154 D HA 0.034 4.674 4.640 0.000 0.000 0.241 154 D C 0.668 176.998 176.300 0.050 0.000 1.196 154 D CA 0.295 54.323 54.000 0.047 0.000 0.927 154 D CB 0.378 41.206 40.800 0.046 0.000 1.129 154 D HN 0.201 nan 8.370 nan 0.000 0.458 155 R N -0.295 120.230 120.500 0.041 0.000 2.591 155 R HA 0.179 4.519 4.340 0.000 0.000 0.288 155 R C 0.193 176.498 176.300 0.009 0.000 0.947 155 R CA -0.287 55.825 56.100 0.019 0.000 1.085 155 R CB 0.887 31.193 30.300 0.010 0.000 1.618 155 R HN 0.162 nan 8.270 nan 0.000 0.524 156 L N 0.000 121.234 121.223 0.018 0.000 2.949 156 L HA 0.000 4.340 4.340 0.000 0.000 0.249 156 L CA 0.000 54.848 54.840 0.013 0.000 0.813 156 L CB 0.000 42.068 42.059 0.015 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502