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 3m1p_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLAAGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE HA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.667 174.700 -0.056 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 R N 2.427 122.886 120.500 -0.069 0.000 2.358 3 R HA 0.484 4.829 4.340 0.009 0.000 0.309 3 R C -0.171 176.243 176.300 0.190 0.000 1.026 3 R CA -0.797 55.319 56.100 0.028 0.000 0.909 3 R CB 1.706 31.974 30.300 -0.053 0.000 1.153 3 R HN 0.365 nan 8.270 nan 0.000 0.515 4 R N 1.384 121.979 120.500 0.158 0.000 2.410 4 R HA 0.395 4.740 4.340 0.009 0.000 0.288 4 R C -0.460 175.995 176.300 0.259 0.000 1.051 4 R CA -0.470 55.737 56.100 0.180 0.000 1.021 4 R CB 1.411 31.776 30.300 0.107 0.000 1.032 4 R HN 0.179 nan 8.270 nan 0.000 0.481 5 V N 2.402 122.474 119.914 0.263 0.000 2.419 5 V HA 0.334 4.459 4.120 0.009 0.000 0.287 5 V C -0.228 175.987 176.094 0.202 0.000 1.017 5 V CA -0.960 61.512 62.300 0.287 0.000 0.844 5 V CB 1.539 33.544 31.823 0.302 0.000 1.011 5 V HN 0.935 nan 8.190 nan 0.000 0.429 6 A N 6.583 129.509 122.820 0.176 0.000 2.409 6 A HA 0.789 5.115 4.320 0.009 0.000 0.262 6 A C -0.346 177.319 177.584 0.136 0.000 1.113 6 A CA -0.073 52.046 52.037 0.137 0.000 0.790 6 A CB 0.139 19.203 19.000 0.106 0.000 1.046 6 A HN 0.780 nan 8.150 nan 0.000 0.496 7 I N 2.127 122.782 120.570 0.143 0.000 2.433 7 I HA 0.581 4.756 4.170 0.009 0.000 0.292 7 I C 0.654 176.830 176.117 0.098 0.000 1.001 7 I CA -0.316 61.083 61.300 0.165 0.000 1.119 7 I CB 2.245 40.415 38.000 0.284 0.000 1.289 7 I HN 0.706 nan 8.210 nan 0.000 0.438 8 G N 2.970 111.825 108.800 0.092 0.000 2.571 8 G HA2 0.736 4.701 3.960 0.009 0.000 0.304 8 G HA3 0.736 4.701 3.960 0.009 0.000 0.304 8 G C -0.857 174.071 174.900 0.048 0.000 1.314 8 G CA -0.412 44.719 45.100 0.053 0.000 0.975 8 G HN 0.598 nan 8.290 nan 0.000 0.485 9 T N -1.389 113.123 114.554 -0.072 0.000 2.841 9 T HA 0.741 5.097 4.350 0.009 0.000 0.296 9 T C -0.756 173.833 174.700 -0.185 0.000 1.166 9 T CA -0.589 61.480 62.100 -0.053 0.000 1.007 9 T CB 2.443 71.334 68.868 0.039 0.000 1.253 9 T HN 0.627 nan 8.240 nan 0.000 0.511 10 D N -0.969 119.392 120.400 -0.064 0.000 2.589 10 D HA 0.250 4.896 4.640 0.009 0.000 0.268 10 D C 1.567 177.846 176.300 -0.035 0.000 1.182 10 D CA -0.392 53.585 54.000 -0.038 0.000 1.087 10 D CB -0.236 40.605 40.800 0.068 0.000 1.186 10 D HN 0.806 nan 8.370 nan 0.000 0.620 11 H N -1.266 117.823 119.070 0.031 0.000 2.326 11 H HA 0.009 4.569 4.556 0.007 0.000 0.301 11 H C -1.162 174.224 175.328 0.095 0.000 1.081 11 H CA 1.442 57.513 56.048 0.039 0.000 1.334 11 H CB -2.542 27.228 29.762 0.013 0.000 1.385 11 H HN 0.292 nan 8.280 nan 0.000 0.504 12 P HA -0.013 nan 4.420 nan 0.000 0.220 12 P C 1.258 178.567 177.300 0.014 0.000 1.148 12 P CA 1.877 64.954 63.100 -0.038 0.000 0.803 12 P CB -0.139 31.491 31.700 -0.117 0.000 0.782 13 A N -1.516 121.304 122.820 -0.001 0.000 2.238 13 A HA 0.056 4.381 4.320 0.009 0.000 0.210 13 A C 1.795 179.425 177.584 0.077 0.000 1.179 13 A CA -0.216 51.835 52.037 0.023 0.000 0.827 13 A CB -1.487 17.513 19.000 -0.001 0.000 0.856 13 A HN 0.078 nan 8.150 nan 0.000 0.488 14 F N 1.474 121.420 119.950 -0.007 0.000 2.161 14 F HA -0.171 4.357 4.527 0.001 0.000 0.300 14 F C 2.281 178.156 175.800 0.124 0.000 1.089 14 F CA 1.320 59.331 58.000 0.018 0.000 1.282 14 F CB -0.287 38.693 39.000 -0.034 0.000 1.010 14 F HN 0.254 nan 8.300 nan 0.000 0.485 15 A N 0.723 123.566 122.820 0.037 0.000 2.076 15 A HA -0.118 4.207 4.320 0.009 0.000 0.220 15 A C 1.945 179.433 177.584 -0.159 0.000 1.160 15 A CA 1.729 53.730 52.037 -0.061 0.000 0.653 15 A CB -1.392 17.631 19.000 0.038 0.000 0.801 15 A HN 0.697 nan 8.150 nan 0.000 0.455 16 I N -3.868 116.619 120.570 -0.139 0.000 3.974 16 I HA 0.185 4.360 4.170 0.009 0.000 0.334 16 I C 1.635 177.593 176.117 -0.266 0.000 1.437 16 I CA 0.181 61.369 61.300 -0.187 0.000 1.113 16 I CB -0.334 37.610 38.000 -0.094 0.000 1.063 16 I HN 0.393 nan 8.210 nan 0.000 0.400 17 H N 1.458 120.292 119.070 -0.394 0.000 2.421 17 H HA -0.082 4.477 4.556 0.006 0.000 0.298 17 H C 1.132 176.169 175.328 -0.485 0.000 1.087 17 H CA 1.845 57.636 56.048 -0.428 0.000 1.330 17 H CB -0.320 29.097 29.762 -0.574 0.000 1.388 17 H HN 0.567 nan 8.280 nan 0.000 0.526 18 E N 0.700 120.245 120.200 -1.091 0.000 2.152 18 E HA -0.082 4.274 4.350 0.009 0.000 0.192 18 E C 2.085 178.342 176.600 -0.571 0.000 0.983 18 E CA 0.359 56.272 56.400 -0.812 0.000 0.818 18 E CB 0.087 29.338 29.700 -0.749 0.000 0.758 18 E HN 0.616 nan 8.360 nan 0.000 0.467 19 N N 0.804 119.151 118.700 -0.588 0.000 2.084 19 N HA -0.151 4.594 4.740 0.009 0.000 0.190 19 N C 2.038 176.860 175.510 -1.145 0.000 1.030 19 N CA 0.969 53.510 53.050 -0.849 0.000 0.849 19 N CB -0.136 37.941 38.487 -0.683 0.000 1.012 19 N HN 0.144 nan 8.380 nan 0.000 0.423 20 L N 1.104 121.952 121.223 -0.625 0.000 2.046 20 L HA -0.120 4.225 4.340 0.009 0.000 0.208 20 L C 2.336 179.071 176.870 -0.225 0.000 1.077 20 L CA 0.865 55.511 54.840 -0.323 0.000 0.747 20 L CB -0.450 41.546 42.059 -0.105 0.000 0.896 20 L HN 0.117 nan 8.230 nan 0.000 0.432 21 I N -0.291 120.128 120.570 -0.251 0.000 2.179 21 I HA -0.308 3.867 4.170 0.009 0.000 0.242 21 I C 2.514 178.552 176.117 -0.130 0.000 1.088 21 I CA 1.193 62.404 61.300 -0.148 0.000 1.357 21 I CB -0.225 37.662 38.000 -0.189 0.000 1.051 21 I HN 0.224 nan 8.210 nan 0.000 0.409 22 L N 0.063 121.146 121.223 -0.233 0.000 2.046 22 L HA -0.229 4.117 4.340 0.009 0.000 0.208 22 L C 2.391 179.265 176.870 0.008 0.000 1.077 22 L CA 1.956 56.712 54.840 -0.140 0.000 0.747 22 L CB -0.808 41.136 42.059 -0.191 0.000 0.896 22 L HN 0.141 nan 8.230 nan 0.000 0.432 23 Y N -0.899 119.367 120.300 -0.056 0.000 2.224 23 Y HA -0.134 4.423 4.550 0.010 0.000 0.289 23 Y C 2.692 178.555 175.900 -0.062 0.000 1.146 23 Y CA 0.962 59.028 58.100 -0.058 0.000 1.182 23 Y CB -1.475 36.944 38.460 -0.069 0.000 0.983 23 Y HN 0.009 nan 8.280 nan 0.000 0.524 24 V N 0.341 120.310 119.914 0.091 0.000 2.287 24 V HA -0.318 3.807 4.120 0.009 0.000 0.248 24 V C 2.217 178.359 176.094 0.079 0.000 1.053 24 V CA 2.086 64.407 62.300 0.036 0.000 1.027 24 V CB -0.561 31.300 31.823 0.063 0.000 0.646 24 V HN 0.348 nan 8.190 nan 0.000 0.447 25 K N -0.281 120.178 120.400 0.097 0.000 2.097 25 K HA -0.183 4.142 4.320 0.009 0.000 0.206 25 K C 2.061 178.733 176.600 0.120 0.000 1.049 25 K CA 1.531 57.890 56.287 0.120 0.000 0.933 25 K CB -0.207 32.338 32.500 0.074 0.000 0.717 25 K HN 0.543 nan 8.250 nan 0.000 0.442 26 E N 0.404 120.660 120.200 0.095 0.000 2.265 26 E HA -0.153 4.203 4.350 0.009 0.000 0.196 26 E C 1.853 178.493 176.600 0.067 0.000 0.996 26 E CA 0.723 57.171 56.400 0.080 0.000 0.832 26 E CB -0.042 29.707 29.700 0.081 0.000 0.756 26 E HN 0.337 nan 8.360 nan 0.000 0.491 27 A N 1.113 123.957 122.820 0.040 0.000 2.067 27 A HA 0.137 4.462 4.320 0.009 0.000 0.219 27 A C 1.104 178.842 177.584 0.256 0.000 1.158 27 A CA 1.232 53.259 52.037 -0.017 0.000 0.661 27 A CB 0.061 18.802 19.000 -0.432 0.000 0.801 27 A HN 0.295 nan 8.150 nan 0.000 0.452 28 G N -1.986 107.026 108.800 0.354 0.000 2.352 28 G HA2 0.267 4.232 3.960 0.009 0.000 0.305 28 G HA3 0.267 4.232 3.960 0.009 0.000 0.305 28 G C -0.538 174.503 174.900 0.235 0.000 1.537 28 G CA 0.046 45.330 45.100 0.307 0.000 0.959 28 G HN -0.096 nan 8.290 nan 0.000 0.668 29 D N 0.311 120.775 120.400 0.105 0.000 2.182 29 D HA -0.124 4.521 4.640 0.009 0.000 0.201 29 D C 2.374 178.679 176.300 0.008 0.000 0.986 29 D CA 1.555 55.589 54.000 0.057 0.000 0.847 29 D CB 0.149 40.965 40.800 0.027 0.000 0.942 29 D HN 0.729 nan 8.370 nan 0.000 0.467 30 E N 0.722 120.864 120.200 -0.096 0.000 2.268 30 E HA -0.175 4.180 4.350 0.009 0.000 0.195 30 E C 0.223 176.663 176.600 -0.266 0.000 0.995 30 E CA 0.274 56.532 56.400 -0.236 0.000 0.836 30 E CB -0.534 28.928 29.700 -0.395 0.000 0.763 30 E HN 0.188 nan 8.360 nan 0.000 0.491 31 F N 1.548 121.539 119.950 0.069 0.000 2.445 31 F HA 0.219 4.752 4.527 0.009 0.000 0.359 31 F C 0.142 175.989 175.800 0.078 0.000 1.101 31 F CA -0.583 57.470 58.000 0.089 0.000 1.177 31 F CB 1.348 40.399 39.000 0.084 0.000 1.110 31 F HN -0.303 nan 8.300 nan 0.000 0.522 32 V N 6.079 126.145 119.914 0.253 0.000 2.350 32 V HA 0.326 4.451 4.120 0.009 0.000 0.285 32 V C -2.177 174.024 176.094 0.178 0.000 1.014 32 V CA -2.055 60.346 62.300 0.168 0.000 0.831 32 V CB 1.324 33.212 31.823 0.109 0.000 1.000 32 V HN 0.475 nan 8.190 nan 0.000 0.433 33 P HA 0.212 nan 4.420 nan 0.000 0.276 33 P C -0.699 176.688 177.300 0.145 0.000 1.235 33 P CA -0.025 63.163 63.100 0.146 0.000 0.772 33 P CB 1.328 33.093 31.700 0.109 0.000 0.871 34 V N 5.217 125.227 119.914 0.160 0.000 2.325 34 V HA 0.141 4.266 4.120 0.009 0.000 0.280 34 V C -0.386 175.823 176.094 0.190 0.000 1.016 34 V CA -0.777 61.614 62.300 0.152 0.000 0.818 34 V CB 0.499 32.391 31.823 0.115 0.000 1.019 34 V HN 0.425 nan 8.190 nan 0.000 0.434 35 Y N 4.284 124.634 120.300 0.082 0.000 2.436 35 Y HA 0.264 4.820 4.550 0.011 0.000 0.336 35 Y C 0.763 176.722 175.900 0.100 0.000 1.049 35 Y CA -0.440 57.714 58.100 0.090 0.000 1.294 35 Y CB 0.982 39.504 38.460 0.104 0.000 1.179 35 Y HN 0.651 nan 8.280 nan 0.000 0.520 36 C N 5.312 124.350 119.300 -0.436 0.000 3.115 36 C HA 0.453 4.919 4.460 0.009 0.000 0.277 36 C C 1.236 176.007 174.990 -0.366 0.000 1.460 36 C CA -0.148 58.695 59.018 -0.292 0.000 1.789 36 C CB -0.946 26.766 27.740 -0.046 0.000 2.674 36 C HN 1.089 nan 8.230 nan 0.000 0.582 37 G N 1.934 110.022 108.800 -1.186 0.000 2.532 37 G HA2 0.549 4.514 3.960 0.009 0.000 0.291 37 G HA3 0.549 4.514 3.960 0.009 0.000 0.291 37 G C -2.570 171.973 174.900 -0.596 0.000 1.349 37 G CA -0.662 43.919 45.100 -0.865 0.000 1.038 37 G HN 0.106 nan 8.290 nan 0.000 0.518 38 P HA 0.195 nan 4.420 nan 0.000 0.272 38 P C -0.294 177.018 177.300 0.020 0.000 1.223 38 P CA -0.089 62.863 63.100 -0.247 0.000 0.784 38 P CB 1.283 32.759 31.700 -0.373 0.000 0.923 39 K N -0.233 120.161 120.400 -0.009 0.000 2.358 39 K HA 0.138 4.464 4.320 0.009 0.000 0.197 39 K C 0.803 177.328 176.600 -0.124 0.000 1.025 39 K CA 0.408 56.752 56.287 0.094 0.000 1.104 39 K CB 0.237 32.805 32.500 0.112 0.000 0.855 39 K HN 0.609 nan 8.250 nan 0.000 0.531 40 T N -3.783 110.454 114.554 -0.528 0.000 2.864 40 T HA 0.520 4.876 4.350 0.009 0.000 0.289 40 T C 0.727 174.636 174.700 -1.319 0.000 1.082 40 T CA -0.729 60.917 62.100 -0.757 0.000 1.009 40 T CB 1.879 70.557 68.868 -0.316 0.000 1.234 40 T HN -0.091 nan 8.240 nan 0.000 0.526 41 A N -0.125 122.168 122.820 -0.877 0.000 2.208 41 A HA 0.226 4.551 4.320 0.009 0.000 0.209 41 A C 0.934 178.384 177.584 -0.223 0.000 1.161 41 A CA 0.159 51.886 52.037 -0.517 0.000 0.782 41 A CB -1.027 17.926 19.000 -0.078 0.000 0.816 41 A HN 0.907 nan 8.150 nan 0.000 0.477 42 E N 0.663 120.728 120.200 -0.225 0.000 2.415 42 E HA 0.249 4.605 4.350 0.009 0.000 0.262 42 E C -0.574 175.948 176.600 -0.130 0.000 1.038 42 E CA -0.174 56.142 56.400 -0.140 0.000 0.921 42 E CB 0.308 29.936 29.700 -0.119 0.000 0.950 42 E HN 0.123 nan 8.360 nan 0.000 0.438 43 S N 1.289 116.865 115.700 -0.207 0.000 2.537 43 S HA 0.206 4.682 4.470 0.009 0.000 0.286 43 S C 0.258 174.760 174.600 -0.163 0.000 1.299 43 S CA -0.346 57.590 58.200 -0.440 0.000 1.067 43 S CB 0.568 63.394 63.200 -0.624 0.000 0.864 43 S HN 0.513 nan 8.310 nan 0.000 0.494 44 V N 0.048 119.988 119.914 0.044 0.000 3.164 44 V HA 0.706 4.831 4.120 0.009 0.000 0.313 44 V C -1.149 175.091 176.094 0.243 0.000 1.188 44 V CA -1.200 61.216 62.300 0.194 0.000 1.058 44 V CB 1.800 33.857 31.823 0.390 0.000 1.110 44 V HN 0.528 nan 8.190 nan 0.000 0.453 45 D N 0.280 120.793 120.400 0.188 0.000 2.344 45 D HA 0.351 4.996 4.640 0.009 0.000 0.239 45 D C 0.462 176.811 176.300 0.082 0.000 1.064 45 D CA -0.146 53.884 54.000 0.051 0.000 0.829 45 D CB 1.433 42.177 40.800 -0.094 0.000 1.129 45 D HN 0.801 nan 8.370 nan 0.000 0.506 46 Y N 2.496 122.908 120.300 0.186 0.000 2.193 46 Y HA -0.068 4.487 4.550 0.008 0.000 0.285 46 Y C -1.116 174.866 175.900 0.137 0.000 1.166 46 Y CA 0.944 59.148 58.100 0.173 0.000 1.181 46 Y CB -2.074 36.442 38.460 0.093 0.000 0.976 46 Y HN 0.277 nan 8.280 nan 0.000 0.520 47 P HA -0.089 nan 4.420 nan 0.000 0.220 47 P C 0.899 178.165 177.300 -0.057 0.000 1.148 47 P CA 1.896 64.942 63.100 -0.089 0.000 0.803 47 P CB 0.057 31.617 31.700 -0.233 0.000 0.782 48 D N -1.116 119.211 120.400 -0.120 0.000 2.097 48 D HA -0.122 4.523 4.640 0.009 0.000 0.195 48 D C 1.709 177.813 176.300 -0.327 0.000 0.989 48 D CA 1.235 55.081 54.000 -0.256 0.000 0.827 48 D CB -0.713 39.856 40.800 -0.385 0.000 0.966 48 D HN 0.196 nan 8.370 nan 0.000 0.456 49 F N 1.280 121.232 119.950 0.003 0.000 2.234 49 F HA 0.078 4.612 4.527 0.011 0.000 0.296 49 F C 2.465 178.279 175.800 0.024 0.000 1.089 49 F CA 0.554 58.558 58.000 0.007 0.000 1.343 49 F CB -0.630 38.380 39.000 0.017 0.000 1.040 49 F HN -0.112 nan 8.300 nan 0.000 0.498 50 A N -0.575 122.368 122.820 0.205 0.000 1.865 50 A HA -0.261 4.065 4.320 0.009 0.000 0.217 50 A C 2.412 180.040 177.584 0.074 0.000 1.191 50 A CA 2.260 54.382 52.037 0.141 0.000 0.623 50 A CB -1.398 17.703 19.000 0.167 0.000 0.826 50 A HN 0.323 nan 8.150 nan 0.000 0.444 51 S N -0.799 114.920 115.700 0.031 0.000 2.359 51 S HA -0.265 4.210 4.470 0.009 0.000 0.223 51 S C 2.235 176.830 174.600 -0.010 0.000 1.039 51 S CA 1.833 60.031 58.200 -0.003 0.000 1.042 51 S CB -0.434 62.742 63.200 -0.041 0.000 0.915 51 S HN 0.600 nan 8.310 nan 0.000 0.439 52 R N 0.001 120.480 120.500 -0.035 0.000 2.094 52 R HA -0.107 4.238 4.340 0.009 0.000 0.239 52 R C 2.186 178.496 176.300 0.016 0.000 1.137 52 R CA 2.156 58.237 56.100 -0.031 0.000 0.943 52 R CB -0.676 29.583 30.300 -0.069 0.000 0.850 52 R HN 0.414 nan 8.270 nan 0.000 0.433 53 V N 0.802 120.746 119.914 0.050 0.000 2.307 53 V HA -0.208 3.918 4.120 0.009 0.000 0.245 53 V C 2.489 178.617 176.094 0.056 0.000 1.045 53 V CA 1.900 64.239 62.300 0.064 0.000 1.024 53 V CB -0.762 31.114 31.823 0.087 0.000 0.651 53 V HN 0.577 nan 8.190 nan 0.000 0.449 54 A N -0.499 122.351 122.820 0.051 0.000 1.933 54 A HA -0.207 4.118 4.320 0.009 0.000 0.218 54 A C 2.189 179.790 177.584 0.029 0.000 1.175 54 A CA 1.661 53.725 52.037 0.044 0.000 0.628 54 A CB -0.401 18.624 19.000 0.041 0.000 0.814 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 E N -0.282 119.929 120.200 0.018 0.000 2.077 55 E HA -0.171 4.184 4.350 0.009 0.000 0.193 55 E C 2.066 178.673 176.600 0.011 0.000 0.989 55 E CA 1.323 57.728 56.400 0.008 0.000 0.800 55 E CB -0.456 29.242 29.700 -0.003 0.000 0.746 55 E HN 0.744 nan 8.360 nan 0.000 0.452 56 M N 0.225 119.836 119.600 0.018 0.000 2.108 56 M HA -0.164 4.321 4.480 0.009 0.000 0.261 56 M C 2.421 178.734 176.300 0.021 0.000 1.066 56 M CA 1.186 56.499 55.300 0.022 0.000 1.107 56 M CB -0.319 32.301 32.600 0.034 0.000 1.356 56 M HN -0.059 nan 8.290 nan 0.000 0.406 57 V N 0.253 120.185 119.914 0.030 0.000 2.307 57 V HA -0.235 3.890 4.120 0.009 0.000 0.245 57 V C 2.654 178.751 176.094 0.004 0.000 1.045 57 V CA 1.966 64.279 62.300 0.022 0.000 1.024 57 V CB -1.302 30.551 31.823 0.049 0.000 0.651 57 V HN 0.524 nan 8.190 nan 0.000 0.449 58 A N 0.215 123.041 122.820 0.009 0.000 1.892 58 A HA -0.239 4.087 4.320 0.009 0.000 0.218 58 A C 2.194 179.775 177.584 -0.004 0.000 1.188 58 A CA 1.912 53.951 52.037 0.002 0.000 0.631 58 A CB -0.475 18.529 19.000 0.006 0.000 0.822 58 A HN 0.540 nan 8.150 nan 0.000 0.447 59 R N -0.802 119.697 120.500 -0.002 0.000 2.449 59 R HA 0.114 4.460 4.340 0.009 0.000 0.262 59 R C -0.143 176.152 176.300 -0.008 0.000 1.006 59 R CA -0.001 56.097 56.100 -0.005 0.000 1.104 59 R CB 0.177 30.475 30.300 -0.002 0.000 1.206 59 R HN 0.328 nan 8.270 nan 0.000 0.538 60 K N -0.241 120.151 120.400 -0.014 0.000 3.193 60 K HA -0.295 4.030 4.320 0.009 0.000 0.294 60 K C 0.736 177.327 176.600 -0.016 0.000 1.185 60 K CA 1.419 57.691 56.287 -0.024 0.000 0.866 60 K CB -1.249 31.235 32.500 -0.027 0.000 1.227 60 K HN 0.537 nan 8.250 nan 0.000 0.467 61 E N 1.058 121.256 120.200 -0.004 0.000 2.274 61 E HA -0.065 4.291 4.350 0.009 0.000 0.194 61 E C 0.666 177.275 176.600 0.014 0.000 0.996 61 E CA 1.017 57.421 56.400 0.006 0.000 0.840 61 E CB 0.438 30.145 29.700 0.011 0.000 0.772 61 E HN 0.287 nan 8.360 nan 0.000 0.491 62 V N -2.465 117.457 119.914 0.014 0.000 3.049 62 V HA 0.299 4.424 4.120 0.009 0.000 0.309 62 V C 0.586 176.668 176.094 -0.020 0.000 1.148 62 V CA -0.816 61.501 62.300 0.029 0.000 0.990 62 V CB 1.761 33.630 31.823 0.076 0.000 1.039 62 V HN 0.054 nan 8.190 nan 0.000 0.430 63 E N 0.766 120.932 120.200 -0.057 0.000 2.112 63 E HA 0.148 4.503 4.350 0.009 0.000 0.190 63 E C -0.471 175.880 176.600 -0.415 0.000 0.979 63 E CA 0.967 57.188 56.400 -0.297 0.000 0.814 63 E CB 0.213 29.653 29.700 -0.432 0.000 0.762 63 E HN 0.655 nan 8.360 nan 0.000 0.460 64 F N -1.273 118.761 119.950 0.140 0.000 2.613 64 F HA 0.579 5.112 4.527 0.009 0.000 0.314 64 F C 0.432 176.323 175.800 0.152 0.000 1.075 64 F CA -0.670 57.441 58.000 0.185 0.000 0.945 64 F CB 2.061 41.213 39.000 0.254 0.000 1.310 64 F HN -0.151 nan 8.300 nan 0.000 0.467 65 G N 0.291 109.312 108.800 0.368 0.000 2.498 65 G HA2 0.657 4.623 3.960 0.009 0.000 0.312 65 G HA3 0.657 4.623 3.960 0.009 0.000 0.312 65 G C -2.168 172.797 174.900 0.108 0.000 1.230 65 G CA -0.899 44.321 45.100 0.200 0.000 0.968 65 G HN 0.479 nan 8.290 nan 0.000 0.481 66 V N 1.259 121.209 119.914 0.060 0.000 2.483 66 V HA 0.482 4.607 4.120 0.009 0.000 0.297 66 V C -0.461 175.638 176.094 0.009 0.000 1.027 66 V CA -0.505 61.782 62.300 -0.021 0.000 0.855 66 V CB 1.403 33.225 31.823 -0.002 0.000 0.995 66 V HN 0.584 nan 8.190 nan 0.000 0.424 67 L N 4.424 125.632 121.223 -0.026 0.000 2.333 67 L HA 0.896 5.242 4.340 0.009 0.000 0.280 67 L C 0.060 176.920 176.870 -0.016 0.000 1.004 67 L CA -0.511 54.334 54.840 0.007 0.000 0.820 67 L CB 1.931 44.005 42.059 0.025 0.000 1.247 67 L HN 0.719 nan 8.230 nan 0.000 0.416 68 A N 2.789 125.611 122.820 0.005 0.000 2.330 68 A HA 0.960 5.286 4.320 0.009 0.000 0.313 68 A C -0.476 177.097 177.584 -0.017 0.000 1.124 68 A CA -0.061 51.970 52.037 -0.011 0.000 0.774 68 A CB 1.611 20.613 19.000 0.004 0.000 1.198 68 A HN 0.822 nan 8.150 nan 0.000 0.465 69 A N 1.568 124.360 122.820 -0.048 0.000 3.005 69 A HA 0.838 5.163 4.320 0.009 0.000 0.282 69 A C 1.162 178.690 177.584 -0.093 0.000 1.218 69 A CA 0.196 52.186 52.037 -0.078 0.000 0.703 69 A CB -0.354 18.583 19.000 -0.105 0.000 1.387 69 A HN 1.631 nan 8.150 nan 0.000 0.592 70 G N -0.166 108.561 108.800 -0.121 0.000 2.524 70 G HA2 -0.025 3.940 3.960 0.009 0.000 0.215 70 G HA3 -0.025 3.940 3.960 0.009 0.000 0.215 70 G C 1.620 176.473 174.900 -0.079 0.000 1.239 70 G CA 2.374 47.416 45.100 -0.095 0.000 0.798 70 G HN 1.515 nan 8.290 nan 0.000 0.557 71 S N -1.412 114.227 115.700 -0.102 0.000 2.497 71 S HA 0.381 4.856 4.470 0.009 0.000 0.221 71 S C 1.988 176.531 174.600 -0.095 0.000 1.037 71 S CA 1.026 59.173 58.200 -0.089 0.000 0.920 71 S CB 0.358 63.502 63.200 -0.094 0.000 0.800 71 S HN 1.699 nan 8.310 nan 0.000 0.505 72 G N 1.695 110.417 108.800 -0.131 0.000 2.234 72 G HA2 -0.295 3.671 3.960 0.009 0.000 0.260 72 G HA3 -0.295 3.671 3.960 0.009 0.000 0.260 72 G C 0.728 175.546 174.900 -0.138 0.000 0.987 72 G CA 0.446 45.472 45.100 -0.122 0.000 0.625 72 G HN 0.540 nan 8.290 nan 0.000 0.532 73 I N 1.173 121.651 120.570 -0.153 0.000 2.142 73 I HA -0.038 4.137 4.170 0.009 0.000 0.240 73 I C 3.064 179.078 176.117 -0.172 0.000 1.078 73 I CA 1.767 62.989 61.300 -0.131 0.000 1.343 73 I CB -0.691 37.245 38.000 -0.108 0.000 1.046 73 I HN 0.267 nan 8.210 nan 0.000 0.405 74 G N 0.939 109.522 108.800 -0.362 0.000 2.446 74 G HA2 -0.245 3.720 3.960 0.009 0.000 0.217 74 G HA3 -0.245 3.720 3.960 0.009 0.000 0.217 74 G C 1.660 176.420 174.900 -0.233 0.000 1.168 74 G CA 0.570 45.344 45.100 -0.543 0.000 0.771 74 G HN 0.103 nan 8.290 nan 0.000 0.551 75 M N 1.969 121.420 119.600 -0.247 0.000 2.082 75 M HA -0.141 4.344 4.480 0.009 0.000 0.258 75 M C 2.952 179.261 176.300 0.015 0.000 1.069 75 M CA 1.985 57.279 55.300 -0.010 0.000 1.102 75 M CB -1.336 31.245 32.600 -0.033 0.000 1.336 75 M HN 0.466 nan 8.290 nan 0.000 0.404 76 S N -0.301 115.383 115.700 -0.027 0.000 2.406 76 S HA -0.019 4.456 4.470 0.009 0.000 0.228 76 S C 1.975 176.584 174.600 0.015 0.000 1.020 76 S CA 0.685 58.881 58.200 -0.006 0.000 0.965 76 S CB -0.697 62.491 63.200 -0.020 0.000 0.798 76 S HN 0.463 nan 8.310 nan 0.000 0.488 77 I N 2.259 122.841 120.570 0.019 0.000 2.163 77 I HA -0.080 4.095 4.170 0.009 0.000 0.240 77 I C 3.135 179.289 176.117 0.062 0.000 1.081 77 I CA 1.157 62.480 61.300 0.039 0.000 1.353 77 I CB -0.720 37.309 38.000 0.047 0.000 1.054 77 I HN 0.416 nan 8.210 nan 0.000 0.407 78 A N 0.808 123.693 122.820 0.108 0.000 1.877 78 A HA -0.183 4.142 4.320 0.009 0.000 0.216 78 A C 2.535 180.162 177.584 0.071 0.000 1.186 78 A CA 1.986 54.089 52.037 0.110 0.000 0.620 78 A CB -1.009 18.100 19.000 0.182 0.000 0.822 78 A HN 0.436 nan 8.150 nan 0.000 0.443 79 A N 0.043 122.906 122.820 0.071 0.000 1.940 79 A HA -0.202 4.123 4.320 0.009 0.000 0.219 79 A C 1.864 179.473 177.584 0.041 0.000 1.176 79 A CA 1.713 53.783 52.037 0.054 0.000 0.631 79 A CB -0.643 18.389 19.000 0.053 0.000 0.814 79 A HN 0.559 nan 8.150 nan 0.000 0.446 80 N N -0.248 118.473 118.700 0.036 0.000 2.512 80 N HA -0.070 4.675 4.740 0.009 0.000 0.183 80 N C 0.998 176.520 175.510 0.020 0.000 1.073 80 N CA 0.630 53.697 53.050 0.028 0.000 0.911 80 N CB -0.054 38.447 38.487 0.024 0.000 0.964 80 N HN 0.310 nan 8.380 nan 0.000 0.447 81 K N 0.529 120.941 120.400 0.020 0.000 2.439 81 K HA 0.082 4.407 4.320 0.009 0.000 0.197 81 K C 0.238 176.844 176.600 0.011 0.000 1.041 81 K CA 0.080 56.373 56.287 0.010 0.000 0.970 81 K CB -0.094 32.412 32.500 0.010 0.000 0.773 81 K HN -0.015 nan 8.250 nan 0.000 0.479 82 V N 4.055 123.978 119.914 0.016 0.000 2.408 82 V HA 0.124 4.250 4.120 0.009 0.000 0.267 82 V C -2.286 173.817 176.094 0.016 0.000 1.047 82 V CA -1.987 60.322 62.300 0.015 0.000 0.937 82 V CB 0.772 32.605 31.823 0.017 0.000 0.999 82 V HN -0.021 nan 8.190 nan 0.000 0.472 83 P HA 0.154 nan 4.420 nan 0.000 0.264 83 P C 1.063 178.370 177.300 0.011 0.000 1.183 83 P CA 1.534 64.643 63.100 0.015 0.000 0.763 83 P CB 0.544 32.253 31.700 0.016 0.000 0.807 84 G N 1.083 109.888 108.800 0.009 0.000 2.225 84 G HA2 -0.223 3.742 3.960 0.009 0.000 0.254 84 G HA3 -0.223 3.742 3.960 0.009 0.000 0.254 84 G C 0.129 175.032 174.900 0.005 0.000 0.988 84 G CA -0.083 45.018 45.100 0.001 0.000 0.625 84 G HN 0.545 nan 8.290 nan 0.000 0.527 85 V N 1.244 121.168 119.914 0.017 0.000 2.546 85 V HA 0.597 4.723 4.120 0.009 0.000 0.284 85 V C 0.715 176.828 176.094 0.032 0.000 1.050 85 V CA -0.247 62.072 62.300 0.031 0.000 0.981 85 V CB 1.444 33.290 31.823 0.038 0.000 0.990 85 V HN 0.340 nan 8.190 nan 0.000 0.474 86 R N 3.421 123.950 120.500 0.048 0.000 2.407 86 R HA 0.644 4.990 4.340 0.009 0.000 0.298 86 R C -0.592 175.762 176.300 0.091 0.000 1.166 86 R CA -0.285 55.847 56.100 0.053 0.000 1.006 86 R CB 1.685 32.003 30.300 0.030 0.000 1.145 86 R HN 0.782 nan 8.270 nan 0.000 0.538 87 A N 1.910 124.770 122.820 0.066 0.000 2.276 87 A HA 0.742 5.067 4.320 0.009 0.000 0.316 87 A C -0.365 177.241 177.584 0.036 0.000 1.229 87 A CA -0.541 51.528 52.037 0.053 0.000 0.851 87 A CB 1.154 20.174 19.000 0.033 0.000 1.165 87 A HN 0.680 nan 8.150 nan 0.000 0.513 88 A N 2.698 125.530 122.820 0.020 0.000 2.273 88 A HA 0.578 4.904 4.320 0.009 0.000 0.315 88 A C -0.588 176.969 177.584 -0.045 0.000 1.256 88 A CA -0.499 51.548 52.037 0.017 0.000 0.851 88 A CB 0.389 19.441 19.000 0.086 0.000 1.172 88 A HN 1.293 nan 8.150 nan 0.000 0.508 89 L N 3.777 124.991 121.223 -0.015 0.000 2.325 89 L HA 0.471 4.816 4.340 0.009 0.000 0.284 89 L C -0.528 176.354 176.870 0.020 0.000 1.089 89 L CA 0.037 54.866 54.840 -0.019 0.000 0.836 89 L CB -0.226 41.828 42.059 -0.008 0.000 1.184 89 L HN 0.653 nan 8.230 nan 0.000 0.444 90 C N 5.075 124.366 119.300 -0.016 0.000 2.435 90 C HA 0.549 5.014 4.460 0.009 0.000 0.333 90 C C 1.039 176.050 174.990 0.036 0.000 1.202 90 C CA -0.454 58.557 59.018 -0.011 0.000 1.830 90 C CB 1.316 29.001 27.740 -0.092 0.000 2.326 90 C HN 0.953 nan 8.230 nan 0.000 0.507 91 H N 0.150 119.212 119.070 -0.014 0.000 3.233 91 H HA 0.262 4.823 4.556 0.009 0.000 0.263 91 H C -0.660 174.672 175.328 0.007 0.000 1.168 91 H CA 0.041 56.083 56.048 -0.010 0.000 1.159 91 H CB 0.484 30.243 29.762 -0.005 0.000 1.593 91 H HN 0.788 nan 8.280 nan 0.000 0.580 92 D N -0.667 119.523 120.400 -0.349 0.000 2.713 92 D HA -0.040 4.606 4.640 0.009 0.000 0.306 92 D C 0.764 177.004 176.300 -0.101 0.000 1.299 92 D CA -0.611 53.279 54.000 -0.183 0.000 0.823 92 D CB 0.671 41.362 40.800 -0.181 0.000 1.353 92 D HN -0.048 nan 8.370 nan 0.000 0.447 93 H N -0.457 118.559 119.070 -0.089 0.000 2.352 93 H HA -0.204 4.357 4.556 0.009 0.000 0.299 93 H C 1.257 176.560 175.328 -0.041 0.000 1.097 93 H CA 2.045 58.059 56.048 -0.057 0.000 1.311 93 H CB -0.109 29.632 29.762 -0.034 0.000 1.377 93 H HN 0.526 nan 8.280 nan 0.000 0.504 94 Y N 1.947 122.258 120.300 0.018 0.000 2.114 94 Y HA -0.247 4.308 4.550 0.009 0.000 0.284 94 Y C 3.006 178.832 175.900 -0.124 0.000 1.143 94 Y CA 2.989 61.074 58.100 -0.025 0.000 1.135 94 Y CB -0.601 37.852 38.460 -0.011 0.000 0.980 94 Y HN 0.368 nan 8.280 nan 0.000 0.499 95 T N -1.412 113.103 114.554 -0.065 0.000 2.788 95 T HA -0.175 4.181 4.350 0.009 0.000 0.268 95 T C 2.081 176.689 174.700 -0.153 0.000 1.044 95 T CA 1.216 63.243 62.100 -0.122 0.000 1.139 95 T CB -1.085 67.725 68.868 -0.097 0.000 0.867 95 T HN 0.385 nan 8.240 nan 0.000 0.454 96 A N 2.065 124.791 122.820 -0.157 0.000 1.877 96 A HA 0.287 4.612 4.320 0.009 0.000 0.216 96 A C 2.838 180.344 177.584 -0.131 0.000 1.186 96 A CA 2.010 53.999 52.037 -0.080 0.000 0.620 96 A CB -1.437 17.495 19.000 -0.114 0.000 0.822 96 A HN 0.741 nan 8.150 nan 0.000 0.443 97 A N -1.048 121.580 122.820 -0.319 0.000 1.873 97 A HA -0.084 4.242 4.320 0.009 0.000 0.215 97 A C 2.100 179.503 177.584 -0.303 0.000 1.186 97 A CA 2.038 53.872 52.037 -0.338 0.000 0.616 97 A CB -0.463 18.290 19.000 -0.412 0.000 0.823 97 A HN 0.403 nan 8.150 nan 0.000 0.442 98 M N 1.034 120.379 119.600 -0.425 0.000 2.296 98 M HA -0.084 4.401 4.480 0.009 0.000 0.265 98 M C 2.351 178.524 176.300 -0.211 0.000 1.064 98 M CA 1.681 56.720 55.300 -0.435 0.000 1.109 98 M CB -1.596 30.599 32.600 -0.675 0.000 1.396 98 M HN 0.675 nan 8.290 nan 0.000 0.430 99 S N 0.253 115.883 115.700 -0.116 0.000 2.382 99 S HA -0.103 4.373 4.470 0.009 0.000 0.228 99 S C 2.041 176.641 174.600 -0.001 0.000 1.027 99 S CA 0.724 58.929 58.200 0.009 0.000 0.991 99 S CB -0.191 63.090 63.200 0.135 0.000 0.823 99 S HN 0.374 nan 8.310 nan 0.000 0.469 100 R N 1.099 121.549 120.500 -0.083 0.000 2.062 100 R HA 0.298 4.643 4.340 0.009 0.000 0.226 100 R C 2.408 178.747 176.300 0.064 0.000 1.125 100 R CA 1.129 57.162 56.100 -0.112 0.000 0.966 100 R CB -0.984 29.157 30.300 -0.264 0.000 0.861 100 R HN 0.498 nan 8.270 nan 0.000 0.433 101 I N -0.268 120.312 120.570 0.017 0.000 2.202 101 I HA -0.255 3.920 4.170 0.009 0.000 0.242 101 I C 2.200 178.421 176.117 0.172 0.000 1.091 101 I CA 1.509 62.861 61.300 0.087 0.000 1.368 101 I CB -0.307 37.685 38.000 -0.013 0.000 1.058 101 I HN 0.260 nan 8.210 nan 0.000 0.410 102 H N -0.382 118.581 119.070 -0.179 0.000 2.516 102 H HA 0.145 4.707 4.556 0.009 0.000 0.284 102 H C 1.203 176.482 175.328 -0.082 0.000 0.999 102 H CA 0.363 56.163 56.048 -0.413 0.000 1.303 102 H CB 0.502 30.042 29.762 -0.370 0.000 1.452 102 H HN 0.303 nan 8.280 nan 0.000 0.530 103 N N 0.616 119.360 118.700 0.075 0.000 2.250 103 N HA -0.059 4.687 4.740 0.009 0.000 0.190 103 N C -0.106 175.303 175.510 -0.168 0.000 1.116 103 N CA 0.327 53.373 53.050 -0.006 0.000 0.881 103 N CB 0.667 39.172 38.487 0.029 0.000 1.006 103 N HN 0.193 nan 8.380 nan 0.000 0.491 104 D N 1.189 121.444 120.400 -0.242 0.000 2.701 104 D HA -0.185 4.461 4.640 0.009 0.000 0.235 104 D C -0.220 175.986 176.300 -0.157 0.000 1.155 104 D CA 0.470 54.235 54.000 -0.393 0.000 0.649 104 D CB -1.119 39.035 40.800 -1.077 0.000 1.050 104 D HN 0.404 nan 8.370 nan 0.000 0.425 105 A N 0.980 123.789 122.820 -0.019 0.000 2.540 105 A HA 0.275 4.601 4.320 0.009 0.000 0.239 105 A C 1.349 179.098 177.584 0.275 0.000 1.061 105 A CA 0.555 52.686 52.037 0.156 0.000 0.758 105 A CB 0.225 19.431 19.000 0.343 0.000 0.991 105 A HN 0.562 nan 8.150 nan 0.000 0.502 106 N N 0.762 119.659 118.700 0.328 0.000 2.197 106 N HA 0.208 4.954 4.740 0.009 0.000 0.201 106 N C -0.346 175.505 175.510 0.568 0.000 1.148 106 N CA 0.170 53.477 53.050 0.428 0.000 0.883 106 N CB 0.173 38.739 38.487 0.131 0.000 1.012 106 N HN 0.502 nan 8.380 nan 0.000 0.507 107 I N 0.542 121.366 120.570 0.423 0.000 2.498 107 I HA 0.345 4.520 4.170 0.009 0.000 0.290 107 I C -1.085 174.926 176.117 -0.175 0.000 1.032 107 I CA -1.367 60.035 61.300 0.170 0.000 1.073 107 I CB 2.880 40.934 38.000 0.090 0.000 1.251 107 I HN -0.205 nan 8.210 nan 0.000 0.426 108 V N 6.215 125.743 119.914 -0.644 0.000 2.435 108 V HA 0.486 4.611 4.120 0.009 0.000 0.290 108 V C -0.648 175.213 176.094 -0.389 0.000 1.030 108 V CA -0.142 61.622 62.300 -0.894 0.000 0.881 108 V CB 1.346 32.170 31.823 -1.665 0.000 0.983 108 V HN 0.898 nan 8.190 nan 0.000 0.445 109 C N 6.285 125.432 119.300 -0.254 0.000 2.417 109 C HA 0.851 5.316 4.460 0.009 0.000 0.324 109 C C -0.084 174.835 174.990 -0.118 0.000 1.240 109 C CA -0.741 58.192 59.018 -0.140 0.000 1.632 109 C CB 0.893 28.581 27.740 -0.088 0.000 2.241 109 C HN 0.919 nan 8.230 nan 0.000 0.499 110 V N 0.532 120.394 119.914 -0.087 0.000 3.007 110 V HA 0.997 5.122 4.120 0.009 0.000 0.311 110 V C -0.087 175.978 176.094 -0.047 0.000 1.120 110 V CA -0.379 61.886 62.300 -0.058 0.000 0.980 110 V CB 1.618 33.411 31.823 -0.050 0.000 1.033 110 V HN 1.071 nan 8.190 nan 0.000 0.429 111 G N 1.085 109.864 108.800 -0.035 0.000 2.335 111 G HA2 0.429 4.394 3.960 0.009 0.000 0.314 111 G HA3 0.429 4.394 3.960 0.009 0.000 0.314 111 G C 0.302 175.187 174.900 -0.024 0.000 1.129 111 G CA -0.055 45.022 45.100 -0.039 0.000 0.912 111 G HN 0.956 nan 8.290 nan 0.000 0.443 112 E N 2.040 122.224 120.200 -0.027 0.000 2.204 112 E HA -0.093 4.262 4.350 0.009 0.000 0.194 112 E C 1.818 178.411 176.600 -0.012 0.000 0.989 112 E CA 0.589 56.981 56.400 -0.013 0.000 0.824 112 E CB 0.265 29.957 29.700 -0.014 0.000 0.756 112 E HN 0.344 nan 8.360 nan 0.000 0.477 113 R N -0.381 120.107 120.500 -0.021 0.000 2.246 113 R HA 0.047 4.392 4.340 0.009 0.000 0.199 113 R C 2.112 178.404 176.300 -0.014 0.000 0.984 113 R CA 1.324 57.415 56.100 -0.016 0.000 1.015 113 R CB -0.369 29.917 30.300 -0.023 0.000 0.930 113 R HN 0.329 nan 8.270 nan 0.000 0.475 114 T N -4.822 109.723 114.554 -0.015 0.000 3.038 114 T HA 0.183 4.539 4.350 0.009 0.000 0.244 114 T C 0.632 175.333 174.700 0.001 0.000 1.016 114 T CA 0.112 62.206 62.100 -0.011 0.000 1.098 114 T CB 0.297 69.155 68.868 -0.017 0.000 0.954 114 T HN -0.100 nan 8.240 nan 0.000 0.469 115 T N 2.119 116.676 114.554 0.005 0.000 2.792 115 T HA 0.660 5.015 4.350 0.009 0.000 0.280 115 T C 0.474 175.177 174.700 0.006 0.000 0.990 115 T CA -0.607 61.501 62.100 0.013 0.000 0.960 115 T CB 1.403 70.282 68.868 0.018 0.000 0.939 115 T HN 0.492 nan 8.240 nan 0.000 0.439 116 G N 1.005 109.807 108.800 0.003 0.000 2.614 116 G HA2 0.286 4.251 3.960 0.009 0.000 0.239 116 G HA3 0.286 4.251 3.960 0.009 0.000 0.239 116 G C 1.471 176.371 174.900 0.000 0.000 1.240 116 G CA -0.280 44.821 45.100 0.001 0.000 0.842 116 G HN 0.755 nan 8.290 nan 0.000 0.584 117 V N -1.171 118.753 119.914 0.017 0.000 2.515 117 V HA -0.075 4.051 4.120 0.009 0.000 0.250 117 V C 2.103 178.170 176.094 -0.044 0.000 1.058 117 V CA 2.045 64.376 62.300 0.051 0.000 1.064 117 V CB -0.440 31.459 31.823 0.126 0.000 0.675 117 V HN 0.527 nan 8.190 nan 0.000 0.461 118 E N 0.836 120.995 120.200 -0.067 0.000 2.150 118 E HA -0.057 4.298 4.350 0.009 0.000 0.193 118 E C 2.286 178.793 176.600 -0.156 0.000 0.985 118 E CA 1.433 57.752 56.400 -0.135 0.000 0.814 118 E CB -0.354 29.299 29.700 -0.079 0.000 0.752 118 E HN 0.625 nan 8.360 nan 0.000 0.466 119 V N 1.029 120.885 119.914 -0.096 0.000 2.535 119 V HA -0.117 4.008 4.120 0.009 0.000 0.246 119 V C 2.321 178.356 176.094 -0.098 0.000 1.045 119 V CA 0.764 63.017 62.300 -0.077 0.000 1.058 119 V CB -0.305 31.499 31.823 -0.032 0.000 0.689 119 V HN 0.166 nan 8.190 nan 0.000 0.461 120 I N 0.108 120.625 120.570 -0.089 0.000 2.163 120 I HA -0.286 3.889 4.170 0.009 0.000 0.243 120 I C 2.758 178.758 176.117 -0.195 0.000 1.085 120 I CA 1.854 63.110 61.300 -0.073 0.000 1.347 120 I CB -0.435 37.586 38.000 0.033 0.000 1.044 120 I HN 0.241 nan 8.210 nan 0.000 0.408 121 R N 1.071 121.267 120.500 -0.508 0.000 2.094 121 R HA -0.269 4.077 4.340 0.009 0.000 0.239 121 R C 2.253 178.309 176.300 -0.407 0.000 1.137 121 R CA 2.215 57.746 56.100 -0.949 0.000 0.943 121 R CB -0.291 29.221 30.300 -1.312 0.000 0.850 121 R HN 0.374 nan 8.270 nan 0.000 0.433 122 E N 0.129 120.174 120.200 -0.259 0.000 2.077 122 E HA -0.202 4.154 4.350 0.009 0.000 0.193 122 E C 2.073 178.613 176.600 -0.099 0.000 0.989 122 E CA 1.569 57.894 56.400 -0.124 0.000 0.800 122 E CB -0.096 29.572 29.700 -0.054 0.000 0.746 122 E HN 0.418 nan 8.360 nan 0.000 0.452 123 I N 0.603 121.107 120.570 -0.110 0.000 2.127 123 I HA -0.318 3.857 4.170 0.009 0.000 0.241 123 I C 2.351 178.408 176.117 -0.101 0.000 1.075 123 I CA 1.143 62.379 61.300 -0.107 0.000 1.334 123 I CB -0.204 37.731 38.000 -0.109 0.000 1.040 123 I HN 0.190 nan 8.210 nan 0.000 0.405 124 I N 0.426 120.931 120.570 -0.108 0.000 2.179 124 I HA -0.304 3.871 4.170 0.009 0.000 0.242 124 I C 2.423 178.470 176.117 -0.116 0.000 1.088 124 I CA 1.604 62.849 61.300 -0.092 0.000 1.357 124 I CB -0.246 37.738 38.000 -0.028 0.000 1.051 124 I HN 0.141 nan 8.210 nan 0.000 0.409 125 I N 0.151 120.643 120.570 -0.131 0.000 2.163 125 I HA -0.305 3.870 4.170 0.009 0.000 0.243 125 I C 2.518 178.540 176.117 -0.158 0.000 1.085 125 I CA 1.728 62.937 61.300 -0.152 0.000 1.347 125 I CB -0.765 37.170 38.000 -0.107 0.000 1.044 125 I HN 0.265 nan 8.210 nan 0.000 0.408 126 T N 0.965 115.442 114.554 -0.128 0.000 2.708 126 T HA -0.215 4.141 4.350 0.009 0.000 0.266 126 T C 1.710 176.302 174.700 -0.179 0.000 1.037 126 T CA 1.452 63.449 62.100 -0.172 0.000 1.146 126 T CB -0.551 68.135 68.868 -0.304 0.000 0.865 126 T HN 0.242 nan 8.240 nan 0.000 0.435 127 F N 1.768 121.536 119.950 -0.303 0.000 2.091 127 F HA -0.101 4.431 4.527 0.010 0.000 0.299 127 F C 1.936 177.472 175.800 -0.440 0.000 1.103 127 F CA 1.315 59.120 58.000 -0.325 0.000 1.228 127 F CB -0.432 38.383 39.000 -0.307 0.000 0.984 127 F HN 0.054 nan 8.300 nan 0.000 0.477 128 L N -0.624 120.324 121.223 -0.458 0.000 2.109 128 L HA -0.167 4.178 4.340 0.009 0.000 0.207 128 L C 2.394 178.994 176.870 -0.450 0.000 1.086 128 L CA 1.160 55.520 54.840 -0.801 0.000 0.760 128 L CB -0.707 40.645 42.059 -1.178 0.000 0.910 128 L HN 0.212 nan 8.230 nan 0.000 0.437 129 Q N -0.733 118.899 119.800 -0.279 0.000 2.212 129 Q HA -0.008 4.337 4.340 0.009 0.000 0.199 129 Q C 0.333 176.306 176.000 -0.046 0.000 0.950 129 Q CA 0.594 56.360 55.803 -0.061 0.000 0.863 129 Q CB 0.148 28.861 28.738 -0.041 0.000 0.944 129 Q HN 0.373 nan 8.270 nan 0.000 0.465 130 T N 4.114 118.589 114.554 -0.131 0.000 2.799 130 T HA 0.171 4.526 4.350 0.009 0.000 0.296 130 T C -2.288 172.371 174.700 -0.068 0.000 0.947 130 T CA -1.038 60.999 62.100 -0.105 0.000 1.141 130 T CB 0.897 69.668 68.868 -0.162 0.000 0.891 130 T HN 0.095 nan 8.240 nan 0.000 0.533 131 P HA 0.286 nan 4.420 nan 0.000 0.281 131 P C -0.329 177.031 177.300 0.100 0.000 1.249 131 P CA -0.878 62.259 63.100 0.061 0.000 0.810 131 P CB 0.579 32.313 31.700 0.056 0.000 1.008 132 F N 2.487 122.425 119.950 -0.020 0.000 2.572 132 F HA 0.006 4.538 4.527 0.009 0.000 0.370 132 F C 1.748 177.557 175.800 0.014 0.000 1.103 132 F CA 0.182 58.174 58.000 -0.012 0.000 1.286 132 F CB 0.320 39.321 39.000 0.002 0.000 1.105 132 F HN 0.387 nan 8.300 nan 0.000 0.583 133 S N 3.758 119.184 115.700 -0.457 0.000 2.419 133 S HA 0.008 4.483 4.470 0.009 0.000 0.233 133 S C 1.834 176.062 174.600 -0.618 0.000 1.016 133 S CA 0.732 58.686 58.200 -0.409 0.000 0.974 133 S CB -1.137 61.965 63.200 -0.163 0.000 0.786 133 S HN 1.943 nan 8.310 nan 0.000 0.492 134 G N 0.963 108.917 108.800 -1.409 0.000 2.168 134 G HA2 -0.295 3.670 3.960 0.009 0.000 0.263 134 G HA3 -0.295 3.670 3.960 0.009 0.000 0.263 134 G C -0.138 174.520 174.900 -0.403 0.000 0.977 134 G CA 0.498 45.102 45.100 -0.827 0.000 0.659 134 G HN 0.667 nan 8.290 nan 0.000 0.533 135 E N -0.051 119.940 120.200 -0.348 0.000 2.404 135 E HA 0.254 4.610 4.350 0.009 0.000 0.261 135 E C 1.238 177.734 176.600 -0.174 0.000 1.074 135 E CA 0.140 56.419 56.400 -0.201 0.000 0.917 135 E CB 0.726 30.306 29.700 -0.200 0.000 0.965 135 E HN 0.448 nan 8.360 nan 0.000 0.433 136 E N 2.988 123.093 120.200 -0.158 0.000 2.038 136 E HA -0.273 4.083 4.350 0.009 0.000 0.195 136 E C 2.067 178.605 176.600 -0.104 0.000 1.000 136 E CA 1.582 57.923 56.400 -0.098 0.000 0.803 136 E CB 0.069 29.718 29.700 -0.086 0.000 0.750 136 E HN 0.505 nan 8.360 nan 0.000 0.448 137 R N -0.421 119.949 120.500 -0.217 0.000 2.105 137 R HA -0.187 4.158 4.340 0.009 0.000 0.239 137 R C 1.941 178.170 176.300 -0.117 0.000 1.135 137 R CA 2.038 58.017 56.100 -0.201 0.000 0.967 137 R CB -0.965 29.168 30.300 -0.279 0.000 0.861 137 R HN 0.416 nan 8.270 nan 0.000 0.442 138 H N 0.579 119.648 119.070 -0.002 0.000 2.326 138 H HA -0.028 4.534 4.556 0.009 0.000 0.301 138 H C 2.327 177.777 175.328 0.205 0.000 1.081 138 H CA 1.334 57.443 56.048 0.101 0.000 1.334 138 H CB 0.083 29.944 29.762 0.165 0.000 1.385 138 H HN -0.048 nan 8.280 nan 0.000 0.504 139 V N 1.005 121.120 119.914 0.335 0.000 2.287 139 V HA -0.299 3.827 4.120 0.009 0.000 0.248 139 V C 2.482 178.654 176.094 0.130 0.000 1.053 139 V CA 2.116 64.573 62.300 0.262 0.000 1.027 139 V CB -0.536 31.408 31.823 0.201 0.000 0.646 139 V HN 0.368 nan 8.190 nan 0.000 0.447 140 R N 0.008 120.557 120.500 0.081 0.000 2.083 140 R HA -0.209 4.136 4.340 0.009 0.000 0.237 140 R C 2.539 178.873 176.300 0.055 0.000 1.137 140 R CA 1.963 58.093 56.100 0.049 0.000 0.951 140 R CB -0.177 30.135 30.300 0.020 0.000 0.851 140 R HN 0.443 nan 8.270 nan 0.000 0.434 141 R N -0.110 120.435 120.500 0.075 0.000 2.092 141 R HA -0.023 4.323 4.340 0.009 0.000 0.231 141 R C 2.351 178.691 176.300 0.066 0.000 1.119 141 R CA 1.503 57.648 56.100 0.075 0.000 0.970 141 R CB -0.274 30.086 30.300 0.101 0.000 0.864 141 R HN 0.273 nan 8.270 nan 0.000 0.440 142 I N 0.653 121.264 120.570 0.070 0.000 2.226 142 I HA -0.260 3.915 4.170 0.009 0.000 0.245 142 I C 2.460 178.588 176.117 0.019 0.000 1.100 142 I CA 1.315 62.629 61.300 0.023 0.000 1.374 142 I CB -0.167 37.812 38.000 -0.035 0.000 1.057 142 I HN 0.152 nan 8.210 nan 0.000 0.413 143 E N 1.625 121.843 120.200 0.031 0.000 2.110 143 E HA -0.230 4.125 4.350 0.009 0.000 0.193 143 E C 2.013 178.629 176.600 0.026 0.000 0.988 143 E CA 1.564 57.980 56.400 0.025 0.000 0.804 143 E CB -0.090 29.628 29.700 0.029 0.000 0.745 143 E HN 0.287 nan 8.360 nan 0.000 0.458 144 K N -0.039 120.381 120.400 0.032 0.000 2.147 144 K HA -0.098 4.227 4.320 0.009 0.000 0.205 144 K C 2.157 178.779 176.600 0.037 0.000 1.049 144 K CA 1.406 57.713 56.287 0.033 0.000 0.936 144 K CB -0.199 32.322 32.500 0.036 0.000 0.722 144 K HN 0.282 nan 8.250 nan 0.000 0.446 145 I N 0.593 121.184 120.570 0.035 0.000 2.252 145 I HA -0.267 3.908 4.170 0.009 0.000 0.245 145 I C 2.326 178.464 176.117 0.035 0.000 1.102 145 I CA 1.210 62.532 61.300 0.035 0.000 1.385 145 I CB -0.194 37.822 38.000 0.027 0.000 1.064 145 I HN 0.116 nan 8.210 nan 0.000 0.414 146 R N 0.781 121.296 120.500 0.025 0.000 2.081 146 R HA -0.124 4.221 4.340 0.009 0.000 0.235 146 R C 2.435 178.753 176.300 0.030 0.000 1.131 146 R CA 1.492 57.606 56.100 0.023 0.000 0.960 146 R CB -0.468 29.840 30.300 0.014 0.000 0.856 146 R HN 0.359 nan 8.270 nan 0.000 0.436 147 A N 0.929 123.766 122.820 0.028 0.000 2.019 147 A HA -0.119 4.207 4.320 0.009 0.000 0.219 147 A C 2.084 179.691 177.584 0.037 0.000 1.164 147 A CA 1.127 53.179 52.037 0.025 0.000 0.644 147 A CB -0.435 18.576 19.000 0.019 0.000 0.805 147 A HN 0.195 nan 8.150 nan 0.000 0.449 148 I N -0.607 120.001 120.570 0.063 0.000 2.252 148 I HA -0.246 3.930 4.170 0.009 0.000 0.245 148 I C 2.464 178.691 176.117 0.183 0.000 1.102 148 I CA 1.505 62.878 61.300 0.121 0.000 1.385 148 I CB -0.450 37.622 38.000 0.119 0.000 1.064 148 I HN 0.395 nan 8.210 nan 0.000 0.414 149 E N 1.071 121.340 120.200 0.114 0.000 2.058 149 E HA -0.249 4.106 4.350 0.009 0.000 0.194 149 E C 2.367 179.022 176.600 0.093 0.000 0.997 149 E CA 1.482 57.944 56.400 0.104 0.000 0.801 149 E CB -0.247 29.486 29.700 0.056 0.000 0.746 149 E HN 0.519 nan 8.360 nan 0.000 0.450 150 A N 1.294 124.145 122.820 0.051 0.000 1.908 150 A HA -0.221 4.104 4.320 0.009 0.000 0.218 150 A C 2.285 179.866 177.584 -0.005 0.000 1.181 150 A CA 1.982 54.032 52.037 0.022 0.000 0.627 150 A CB -0.752 18.254 19.000 0.009 0.000 0.818 150 A HN 0.343 nan 8.150 nan 0.000 0.445 151 S N -1.349 114.329 115.700 -0.037 0.000 2.500 151 S HA -0.149 4.327 4.470 0.009 0.000 0.239 151 S C 1.338 175.742 174.600 -0.327 0.000 0.989 151 S CA 1.273 59.370 58.200 -0.172 0.000 0.951 151 S CB -0.601 62.467 63.200 -0.221 0.000 0.759 151 S HN 0.719 nan 8.310 nan 0.000 0.523 152 H N -0.031 119.043 119.070 0.006 0.000 2.893 152 H HA 0.571 5.132 4.556 0.009 0.000 0.270 152 H C 0.980 176.311 175.328 0.004 0.000 1.095 152 H CA 0.289 56.340 56.048 0.006 0.000 1.186 152 H CB 0.479 30.245 29.762 0.007 0.000 1.562 152 H HN 0.543 nan 8.280 nan 0.000 0.536 153 A N 0.000 122.870 122.820 0.083 0.000 2.254 153 A HA 0.000 4.325 4.320 0.009 0.000 0.244 153 A CA 0.000 52.066 52.037 0.049 0.000 0.836 153 A CB 0.000 19.023 19.000 0.038 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486