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 2eiu_1_F DATA FIRST_RESID 2 DATA SEQUENCE PAIFTHEGKV EGVPGNYPLT AENLFRIGLA LCTLWILDKE IEEPTLSIPE DATA SEQUENCE TNFVTLALSV GFMNAGGSVN VGKGGDIKLF LQKGEIYVLE FQPLSETDIK DATA SEQUENCE KLESILFGRA PIPKKTGEDI GSFKC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.724 177.300 -0.959 0.000 1.155 2 P CA 0.000 62.411 63.100 -1.148 0.000 0.800 2 P CB 0.000 31.180 31.700 -0.867 0.000 0.726 3 A N 0.407 122.905 122.820 -0.537 0.000 2.606 3 A HA 0.882 5.202 4.320 -0.000 0.000 0.293 3 A C 0.380 178.152 177.584 0.313 0.000 1.082 3 A CA 0.109 52.210 52.037 0.107 0.000 0.685 3 A CB 0.778 19.838 19.000 0.099 0.000 1.284 3 A HN 1.191 nan 8.150 nan 0.000 0.408 4 I N -3.161 117.638 120.570 0.382 0.000 4.592 4 I HA 0.474 4.644 4.170 -0.000 0.000 0.329 4 I C -0.551 175.564 176.117 -0.004 0.000 1.309 4 I CA -0.091 61.310 61.300 0.168 0.000 1.243 4 I CB 0.241 38.264 38.000 0.037 0.000 1.241 4 I HN 0.306 nan 8.210 nan 0.000 0.434 5 F N 4.024 124.054 119.950 0.134 0.000 2.438 5 F HA 0.352 4.879 4.527 -0.000 0.000 0.356 5 F C 1.575 177.410 175.800 0.059 0.000 1.099 5 F CA -0.325 57.734 58.000 0.099 0.000 1.185 5 F CB 1.104 40.173 39.000 0.115 0.000 1.115 5 F HN 0.059 nan 8.300 nan 0.000 0.526 6 T N -0.893 113.734 114.554 0.122 0.000 2.726 6 T HA 0.025 4.375 4.350 -0.000 0.000 0.294 6 T C 1.094 175.804 174.700 0.016 0.000 1.013 6 T CA -0.173 61.919 62.100 -0.013 0.000 0.996 6 T CB 0.400 69.154 68.868 -0.189 0.000 1.016 6 T HN 0.736 nan 8.240 nan 0.000 0.529 7 H N -1.278 117.852 119.070 0.100 0.000 2.561 7 H HA 0.191 4.747 4.556 -0.000 0.000 0.278 7 H C 1.203 176.578 175.328 0.080 0.000 1.014 7 H CA 0.966 57.064 56.048 0.083 0.000 1.211 7 H CB -0.497 29.299 29.762 0.057 0.000 1.365 7 H HN 0.790 nan 8.280 nan 0.000 0.594 8 E N 0.419 120.565 120.200 -0.090 0.000 2.474 8 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 8 E C 0.847 177.489 176.600 0.070 0.000 1.039 8 E CA 0.083 56.490 56.400 0.012 0.000 0.881 8 E CB 0.579 30.240 29.700 -0.064 0.000 0.970 8 E HN 0.681 nan 8.360 nan 0.000 0.486 9 G N 2.236 111.116 108.800 0.132 0.000 2.182 9 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 9 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 9 G C -0.125 174.994 174.900 0.364 0.000 1.042 9 G CA 0.524 45.763 45.100 0.230 0.000 0.775 9 G HN 0.178 nan 8.290 nan 0.000 0.501 10 K N -1.408 119.161 120.400 0.282 0.000 2.433 10 K HA 0.748 5.068 4.320 -0.000 0.000 0.252 10 K C -0.619 175.952 176.600 -0.048 0.000 1.015 10 K CA -1.057 55.328 56.287 0.163 0.000 0.860 10 K CB 2.756 35.280 32.500 0.040 0.000 1.359 10 K HN 0.063 nan 8.250 nan 0.000 0.452 11 V N 1.829 121.632 119.914 -0.185 0.000 2.417 11 V HA 0.333 4.453 4.120 -0.000 0.000 0.291 11 V C -0.632 175.384 176.094 -0.130 0.000 1.024 11 V CA -0.627 61.502 62.300 -0.285 0.000 0.861 11 V CB 1.394 32.976 31.823 -0.401 0.000 0.985 11 V HN 0.690 nan 8.190 nan 0.000 0.436 12 E N 2.278 122.421 120.200 -0.095 0.000 2.336 12 E HA 0.868 5.218 4.350 -0.000 0.000 0.267 12 E C -0.084 176.500 176.600 -0.027 0.000 0.906 12 E CA -0.707 55.673 56.400 -0.033 0.000 0.781 12 E CB 2.765 32.453 29.700 -0.019 0.000 1.261 12 E HN 0.936 nan 8.360 nan 0.000 0.436 13 G N -0.273 108.532 108.800 0.009 0.000 2.321 13 G HA2 0.209 4.169 3.960 -0.000 0.000 0.298 13 G HA3 0.209 4.169 3.960 -0.000 0.000 0.298 13 G C -1.636 173.258 174.900 -0.011 0.000 1.385 13 G CA -0.866 44.230 45.100 -0.005 0.000 0.856 13 G HN 0.307 nan 8.290 nan 0.000 0.584 14 V N 2.007 121.902 119.914 -0.032 0.000 2.406 14 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 14 V C -1.823 174.185 176.094 -0.143 0.000 1.043 14 V CA -1.198 61.057 62.300 -0.076 0.000 0.915 14 V CB 1.522 33.320 31.823 -0.041 0.000 0.988 14 V HN 0.538 nan 8.190 nan 0.000 0.466 15 P HA 0.136 nan 4.420 nan 0.000 0.260 15 P C 0.967 178.159 177.300 -0.180 0.000 1.172 15 P CA 1.593 64.523 63.100 -0.283 0.000 0.760 15 P CB 0.375 31.759 31.700 -0.526 0.000 0.773 16 G N 2.207 110.990 108.800 -0.029 0.000 2.213 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 16 G C 0.174 175.080 174.900 0.011 0.000 0.991 16 G CA -0.420 44.638 45.100 -0.070 0.000 0.629 16 G HN 0.533 nan 8.290 nan 0.000 0.517 17 N N -0.268 118.441 118.700 0.015 0.000 2.372 17 N HA 0.520 5.260 4.740 -0.000 0.000 0.291 17 N C -0.325 175.239 175.510 0.090 0.000 1.024 17 N CA -0.636 52.448 53.050 0.056 0.000 0.873 17 N CB 1.022 39.528 38.487 0.032 0.000 1.206 17 N HN 0.297 nan 8.380 nan 0.000 0.486 18 Y N 4.174 124.493 120.300 0.031 0.000 2.993 18 Y HA -0.019 4.531 4.550 -0.000 0.000 0.340 18 Y C -0.896 175.024 175.900 0.034 0.000 1.273 18 Y CA -0.407 57.717 58.100 0.040 0.000 1.545 18 Y CB 0.734 39.223 38.460 0.047 0.000 1.275 18 Y HN 0.561 nan 8.280 nan 0.000 0.617 19 P HA -0.032 nan 4.420 nan 0.000 0.249 19 P C -0.143 176.907 177.300 -0.417 0.000 1.241 19 P CA 0.548 62.987 63.100 -1.101 0.000 0.781 19 P CB 0.267 31.443 31.700 -0.874 0.000 1.088 20 L N 0.912 122.026 121.223 -0.182 0.000 2.978 20 L HA 0.186 4.526 4.340 -0.000 0.000 0.239 20 L C 1.159 178.076 176.870 0.079 0.000 1.293 20 L CA -0.003 54.805 54.840 -0.052 0.000 1.085 20 L CB -0.980 41.053 42.059 -0.043 0.000 1.432 20 L HN -0.019 nan 8.230 nan 0.000 0.512 21 T N -4.725 109.879 114.554 0.083 0.000 2.847 21 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 21 T C 1.531 176.325 174.700 0.156 0.000 0.984 21 T CA -0.077 62.132 62.100 0.183 0.000 0.988 21 T CB 1.617 70.585 68.868 0.167 0.000 1.040 21 T HN 0.129 nan 8.240 nan 0.000 0.528 22 A N 0.321 123.280 122.820 0.232 0.000 1.902 22 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 22 A C 2.269 179.891 177.584 0.063 0.000 1.181 22 A CA 1.911 53.973 52.037 0.041 0.000 0.623 22 A CB -1.171 17.907 19.000 0.130 0.000 0.818 22 A HN 0.997 nan 8.150 nan 0.000 0.443 23 E N 0.565 120.824 120.200 0.099 0.000 2.038 23 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 23 E C 1.869 178.568 176.600 0.165 0.000 1.000 23 E CA 1.980 58.450 56.400 0.117 0.000 0.803 23 E CB -0.423 29.336 29.700 0.098 0.000 0.750 23 E HN 0.592 nan 8.360 nan 0.000 0.448 24 N N -0.750 118.022 118.700 0.120 0.000 2.188 24 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 24 N C 1.705 177.228 175.510 0.022 0.000 1.018 24 N CA 1.066 54.158 53.050 0.071 0.000 0.858 24 N CB -0.104 38.400 38.487 0.027 0.000 0.989 24 N HN 0.210 nan 8.380 nan 0.000 0.426 25 L N -0.865 120.369 121.223 0.018 0.000 2.093 25 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 25 L C 1.938 178.830 176.870 0.037 0.000 1.085 25 L CA 0.734 55.569 54.840 -0.008 0.000 0.755 25 L CB -0.488 41.526 42.059 -0.075 0.000 0.904 25 L HN 0.206 nan 8.230 nan 0.000 0.435 26 F N 0.926 120.844 119.950 -0.054 0.000 2.102 26 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 26 F C 2.768 178.559 175.800 -0.014 0.000 1.105 26 F CA 1.643 59.624 58.000 -0.032 0.000 1.239 26 F CB -0.274 38.708 39.000 -0.031 0.000 0.991 26 F HN -0.135 nan 8.300 nan 0.000 0.474 27 R N 0.494 120.960 120.500 -0.057 0.000 2.092 27 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 27 R C 2.327 178.525 176.300 -0.171 0.000 1.119 27 R CA 1.817 57.820 56.100 -0.161 0.000 0.970 27 R CB -0.416 29.875 30.300 -0.014 0.000 0.864 27 R HN 0.442 nan 8.270 nan 0.000 0.440 28 I N -0.182 120.325 120.570 -0.105 0.000 2.252 28 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 28 I C 2.426 178.499 176.117 -0.073 0.000 1.102 28 I CA 1.413 62.670 61.300 -0.072 0.000 1.385 28 I CB -0.576 37.409 38.000 -0.025 0.000 1.064 28 I HN 0.380 nan 8.210 nan 0.000 0.414 29 G N 0.948 109.705 108.800 -0.072 0.000 2.418 29 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 29 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 29 G C 1.653 176.506 174.900 -0.078 0.000 1.158 29 G CA 0.500 45.607 45.100 0.011 0.000 0.771 29 G HN 0.217 nan 8.290 nan 0.000 0.545 30 L N 1.223 122.263 121.223 -0.305 0.000 2.046 30 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 30 L C 3.100 179.843 176.870 -0.211 0.000 1.077 30 L CA 2.135 56.763 54.840 -0.354 0.000 0.747 30 L CB -0.538 41.203 42.059 -0.530 0.000 0.896 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 A N -1.227 121.503 122.820 -0.150 0.000 1.929 31 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 31 A C 2.194 179.764 177.584 -0.024 0.000 1.176 31 A CA 1.595 53.585 52.037 -0.079 0.000 0.628 31 A CB -0.822 18.142 19.000 -0.059 0.000 0.816 31 A HN 0.423 nan 8.150 nan 0.000 0.444 32 L N -0.375 120.844 121.223 -0.007 0.000 2.017 32 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 32 L C 2.613 179.571 176.870 0.147 0.000 1.073 32 L CA 2.249 57.136 54.840 0.077 0.000 0.745 32 L CB -0.847 41.210 42.059 -0.002 0.000 0.894 32 L HN 0.535 nan 8.230 nan 0.000 0.432 33 C N -0.984 118.253 119.300 -0.105 0.000 2.432 33 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 33 C C 2.740 177.642 174.990 -0.147 0.000 1.249 33 C CA 1.626 60.359 59.018 -0.475 0.000 1.725 33 C CB -1.084 26.002 27.740 -1.091 0.000 2.028 33 C HN 0.670 nan 8.230 nan 0.000 0.477 34 T N 1.334 115.818 114.554 -0.117 0.000 2.720 34 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 34 T C 1.584 176.289 174.700 0.007 0.000 1.037 34 T CA 1.760 63.824 62.100 -0.061 0.000 1.144 34 T CB -0.484 68.343 68.868 -0.067 0.000 0.864 34 T HN 0.562 nan 8.240 nan 0.000 0.444 35 L N -0.059 121.203 121.223 0.065 0.000 2.046 35 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 35 L C 2.192 179.095 176.870 0.054 0.000 1.077 35 L CA 1.640 56.521 54.840 0.068 0.000 0.747 35 L CB -0.672 41.467 42.059 0.134 0.000 0.896 35 L HN 0.404 nan 8.230 nan 0.000 0.432 36 W N -0.312 120.960 121.300 -0.047 0.000 2.388 36 W HA -0.155 4.505 4.660 0.000 0.000 0.294 36 W C 2.428 178.924 176.519 -0.038 0.000 1.212 36 W CA 1.420 58.751 57.345 -0.023 0.000 1.271 36 W CB -0.028 29.444 29.460 0.020 0.000 1.126 36 W HN 0.227 nan 8.180 nan 0.000 0.535 37 I N -0.039 120.597 120.570 0.110 0.000 2.163 37 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 37 I C 2.319 178.425 176.117 -0.018 0.000 1.081 37 I CA 1.185 62.502 61.300 0.028 0.000 1.353 37 I CB -0.725 37.269 38.000 -0.009 0.000 1.054 37 I HN -0.133 nan 8.210 nan 0.000 0.407 38 L N -0.013 121.191 121.223 -0.032 0.000 2.049 38 L HA -0.167 4.173 4.340 -0.000 0.000 0.203 38 L C 2.174 178.997 176.870 -0.079 0.000 1.074 38 L CA 1.573 56.384 54.840 -0.048 0.000 0.749 38 L CB -0.539 41.495 42.059 -0.041 0.000 0.907 38 L HN 0.228 nan 8.230 nan 0.000 0.439 39 D N -0.357 119.971 120.400 -0.119 0.000 2.162 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 39 D C 1.938 178.104 176.300 -0.223 0.000 0.964 39 D CA 0.847 54.746 54.000 -0.167 0.000 0.847 39 D CB 0.331 41.010 40.800 -0.203 0.000 0.988 39 D HN -0.095 nan 8.370 nan 0.000 0.480 40 K N 0.664 120.872 120.400 -0.319 0.000 2.404 40 K HA 0.066 4.386 4.320 -0.000 0.000 0.194 40 K C -0.130 176.372 176.600 -0.163 0.000 1.023 40 K CA 0.184 56.261 56.287 -0.349 0.000 1.094 40 K CB 0.133 32.197 32.500 -0.728 0.000 0.841 40 K HN 0.319 nan 8.250 nan 0.000 0.523 41 E N 0.760 120.897 120.200 -0.104 0.000 2.360 41 E HA -0.212 4.138 4.350 -0.000 0.000 0.238 41 E C -0.638 175.959 176.600 -0.005 0.000 1.186 41 E CA 0.326 56.699 56.400 -0.045 0.000 0.719 41 E CB -1.763 27.910 29.700 -0.046 0.000 1.236 41 E HN 0.331 nan 8.360 nan 0.000 0.386 42 I N 1.311 121.901 120.570 0.033 0.000 2.359 42 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 42 I C 1.447 177.609 176.117 0.075 0.000 1.018 42 I CA -0.620 60.734 61.300 0.090 0.000 1.173 42 I CB 1.155 39.283 38.000 0.213 0.000 1.326 42 I HN -0.023 nan 8.210 nan 0.000 0.462 43 E N 4.215 124.441 120.200 0.043 0.000 2.160 43 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 43 E C 0.069 176.680 176.600 0.018 0.000 0.991 43 E CA 1.319 57.732 56.400 0.022 0.000 0.810 43 E CB 0.094 29.801 29.700 0.013 0.000 0.742 43 E HN 0.625 nan 8.360 nan 0.000 0.466 44 E N 0.844 121.065 120.200 0.036 0.000 3.666 44 E HA 0.177 4.527 4.350 -0.000 0.000 0.230 44 E C -2.439 174.200 176.600 0.065 0.000 1.235 44 E CA -1.412 55.005 56.400 0.029 0.000 1.096 44 E CB 1.339 31.054 29.700 0.026 0.000 1.287 44 E HN 0.074 nan 8.360 nan 0.000 0.406 45 P HA -0.038 nan 4.420 nan 0.000 0.269 45 P C -0.163 177.281 177.300 0.240 0.000 1.217 45 P CA 0.111 63.310 63.100 0.165 0.000 0.783 45 P CB 0.886 32.711 31.700 0.208 0.000 0.898 46 T N -0.580 114.079 114.554 0.175 0.000 2.863 46 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 46 T C -0.697 173.901 174.700 -0.170 0.000 1.009 46 T CA -0.883 61.273 62.100 0.092 0.000 0.989 46 T CB 1.369 70.235 68.868 -0.004 0.000 1.004 46 T HN 0.305 nan 8.240 nan 0.000 0.455 47 L N 1.856 122.824 121.223 -0.426 0.000 2.362 47 L HA 0.735 5.075 4.340 -0.000 0.000 0.275 47 L C -0.639 175.980 176.870 -0.419 0.000 0.998 47 L CA -0.260 54.166 54.840 -0.691 0.000 0.820 47 L CB 2.258 43.481 42.059 -1.394 0.000 1.270 47 L HN 0.838 nan 8.230 nan 0.000 0.415 48 S N 6.002 121.499 115.700 -0.339 0.000 2.442 48 S HA 0.684 5.154 4.470 -0.000 0.000 0.297 48 S C -0.296 174.136 174.600 -0.279 0.000 1.131 48 S CA -0.539 57.492 58.200 -0.283 0.000 1.092 48 S CB 0.654 63.705 63.200 -0.248 0.000 0.998 48 S HN 0.617 nan 8.310 nan 0.000 0.478 49 I N 1.230 121.659 120.570 -0.236 0.000 2.562 49 I HA 0.561 4.731 4.170 -0.000 0.000 0.301 49 I C -2.002 174.008 176.117 -0.178 0.000 1.003 49 I CA -2.793 58.393 61.300 -0.190 0.000 1.127 49 I CB 2.054 39.998 38.000 -0.094 0.000 1.304 49 I HN 0.322 nan 8.210 nan 0.000 0.446 50 P HA -0.045 nan 4.420 nan 0.000 0.222 50 P C -0.223 177.026 177.300 -0.085 0.000 1.153 50 P CA 1.239 64.248 63.100 -0.151 0.000 0.798 50 P CB 0.280 31.880 31.700 -0.167 0.000 0.796 51 E N -1.426 118.743 120.200 -0.052 0.000 2.447 51 E HA 0.374 4.724 4.350 -0.000 0.000 0.279 51 E C -1.268 175.356 176.600 0.040 0.000 1.053 51 E CA -0.927 55.468 56.400 -0.007 0.000 0.840 51 E CB 0.645 30.336 29.700 -0.015 0.000 1.409 51 E HN -0.208 nan 8.360 nan 0.000 0.461 52 T N 0.189 114.781 114.554 0.065 0.000 2.821 52 T HA 0.582 4.932 4.350 -0.000 0.000 0.307 52 T C -0.634 174.111 174.700 0.074 0.000 1.034 52 T CA -0.653 61.500 62.100 0.088 0.000 0.953 52 T CB -0.269 68.664 68.868 0.108 0.000 0.968 52 T HN 0.594 nan 8.240 nan 0.000 0.462 53 N N 1.823 120.575 118.700 0.087 0.000 3.157 53 N HA 0.384 5.124 4.740 -0.000 0.000 0.291 53 N C 0.286 175.880 175.510 0.140 0.000 1.515 53 N CA -1.521 51.607 53.050 0.130 0.000 0.807 53 N CB 0.219 38.817 38.487 0.185 0.000 1.672 53 N HN 0.218 nan 8.380 nan 0.000 0.592 54 F N 0.399 120.370 119.950 0.036 0.000 2.120 54 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 54 F C 1.376 177.186 175.800 0.016 0.000 1.095 54 F CA 1.680 59.684 58.000 0.006 0.000 1.249 54 F CB -0.121 38.865 39.000 -0.024 0.000 0.995 54 F HN 0.238 nan 8.300 nan 0.000 0.480 55 V N 0.204 120.141 119.914 0.039 0.000 2.323 55 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 55 V C 2.620 178.677 176.094 -0.063 0.000 1.041 55 V CA 2.201 64.463 62.300 -0.064 0.000 1.025 55 V CB -1.266 30.649 31.823 0.153 0.000 0.656 55 V HN 0.615 nan 8.190 nan 0.000 0.451 56 T N -1.464 113.101 114.554 0.018 0.000 2.867 56 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 56 T C 1.850 176.552 174.700 0.004 0.000 1.057 56 T CA 1.285 63.394 62.100 0.014 0.000 1.136 56 T CB -0.364 68.525 68.868 0.035 0.000 0.874 56 T HN 0.353 nan 8.240 nan 0.000 0.466 57 L N 0.652 121.849 121.223 -0.043 0.000 2.131 57 L HA 0.199 4.539 4.340 -0.000 0.000 0.206 57 L C 3.343 180.148 176.870 -0.109 0.000 1.087 57 L CA 0.952 55.744 54.840 -0.081 0.000 0.767 57 L CB -0.748 41.235 42.059 -0.126 0.000 0.917 57 L HN 0.372 nan 8.230 nan 0.000 0.441 58 A N 0.192 122.879 122.820 -0.221 0.000 1.933 58 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 58 A C 2.205 179.763 177.584 -0.043 0.000 1.175 58 A CA 1.492 53.401 52.037 -0.214 0.000 0.628 58 A CB -0.594 18.111 19.000 -0.492 0.000 0.814 58 A HN 0.313 nan 8.150 nan 0.000 0.444 59 L N -0.039 121.159 121.223 -0.042 0.000 2.046 59 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 59 L C 2.532 179.450 176.870 0.080 0.000 1.077 59 L CA 2.502 57.361 54.840 0.030 0.000 0.747 59 L CB -0.538 41.552 42.059 0.052 0.000 0.896 59 L HN 0.292 nan 8.230 nan 0.000 0.432 60 S N -1.204 114.546 115.700 0.084 0.000 2.368 60 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 60 S C 1.982 176.695 174.600 0.189 0.000 1.030 60 S CA 1.348 59.645 58.200 0.162 0.000 0.999 60 S CB -0.462 62.878 63.200 0.233 0.000 0.844 60 S HN 0.335 nan 8.310 nan 0.000 0.459 61 V N 1.763 121.760 119.914 0.138 0.000 2.287 61 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 61 V C 2.625 178.870 176.094 0.252 0.000 1.053 61 V CA 2.029 64.443 62.300 0.189 0.000 1.027 61 V CB -1.486 30.447 31.823 0.184 0.000 0.646 61 V HN 0.596 nan 8.190 nan 0.000 0.447 62 G N -1.332 107.564 108.800 0.160 0.000 2.418 62 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 62 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 62 G C 1.564 176.368 174.900 -0.159 0.000 1.158 62 G CA 0.853 45.752 45.100 -0.335 0.000 0.771 62 G HN 0.453 nan 8.290 nan 0.000 0.545 63 F N 0.970 120.848 119.950 -0.121 0.000 2.134 63 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 63 F C 2.839 178.613 175.800 -0.043 0.000 1.097 63 F CA 1.612 59.560 58.000 -0.088 0.000 1.264 63 F CB -0.055 38.913 39.000 -0.054 0.000 1.001 63 F HN 0.051 nan 8.300 nan 0.000 0.479 64 M N -0.500 119.195 119.600 0.158 0.000 2.175 64 M HA -0.217 4.263 4.480 -0.000 0.000 0.264 64 M C 1.958 178.271 176.300 0.023 0.000 1.063 64 M CA 1.325 56.684 55.300 0.100 0.000 1.119 64 M CB -0.601 32.093 32.600 0.157 0.000 1.377 64 M HN 0.070 nan 8.290 nan 0.000 0.415 65 N N 0.737 119.463 118.700 0.043 0.000 2.272 65 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 65 N C 1.193 176.681 175.510 -0.036 0.000 1.014 65 N CA 1.475 54.559 53.050 0.057 0.000 0.870 65 N CB 0.044 38.651 38.487 0.199 0.000 0.975 65 N HN 0.327 nan 8.380 nan 0.000 0.433 66 A N -1.247 121.489 122.820 -0.139 0.000 2.275 66 A HA 0.461 4.781 4.320 -0.000 0.000 0.212 66 A C 1.289 178.768 177.584 -0.174 0.000 1.201 66 A CA 0.679 52.611 52.037 -0.174 0.000 0.843 66 A CB -0.138 18.708 19.000 -0.257 0.000 0.873 66 A HN 0.353 nan 8.150 nan 0.000 0.492 67 G N -2.166 106.544 108.800 -0.150 0.000 2.168 67 G HA2 0.061 4.021 3.960 -0.000 0.000 0.197 67 G HA3 0.061 4.021 3.960 -0.000 0.000 0.197 67 G C 0.539 175.351 174.900 -0.146 0.000 0.997 67 G CA 0.009 45.039 45.100 -0.116 0.000 0.658 67 G HN 1.285 nan 8.290 nan 0.000 0.513 68 G N -0.521 108.120 108.800 -0.264 0.000 2.491 68 G HA2 0.693 4.653 3.960 -0.000 0.000 0.327 68 G HA3 0.693 4.653 3.960 -0.000 0.000 0.327 68 G C -0.288 174.694 174.900 0.136 0.000 1.189 68 G CA 0.341 45.312 45.100 -0.214 0.000 0.956 68 G HN 0.753 nan 8.290 nan 0.000 0.491 69 S N -1.510 114.355 115.700 0.275 0.000 2.566 69 S HA 0.713 5.183 4.470 -0.000 0.000 0.298 69 S C -0.509 174.183 174.600 0.153 0.000 1.083 69 S CA -0.482 57.835 58.200 0.195 0.000 0.978 69 S CB 1.992 65.245 63.200 0.087 0.000 1.073 69 S HN 0.519 nan 8.310 nan 0.000 0.491 70 V N 3.361 123.293 119.914 0.029 0.000 2.914 70 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 70 V C -0.668 175.179 176.094 -0.412 0.000 1.084 70 V CA -0.961 61.238 62.300 -0.168 0.000 0.963 70 V CB 2.034 33.824 31.823 -0.055 0.000 1.025 70 V HN 1.000 nan 8.190 nan 0.000 0.432 71 N N 1.149 119.591 118.700 -0.429 0.000 2.277 71 N HA 0.452 5.192 4.740 -0.000 0.000 0.286 71 N C -1.644 173.622 175.510 -0.407 0.000 1.140 71 N CA -0.504 52.260 53.050 -0.477 0.000 0.799 71 N CB 2.319 40.636 38.487 -0.284 0.000 1.596 71 N HN 0.299 nan 8.380 nan 0.000 0.473 72 V N 1.236 120.923 119.914 -0.378 0.000 2.389 72 V HA 0.623 4.743 4.120 -0.000 0.000 0.264 72 V C 1.120 177.114 176.094 -0.165 0.000 1.049 72 V CA 1.024 63.195 62.300 -0.215 0.000 0.932 72 V CB -0.258 31.495 31.823 -0.117 0.000 1.011 72 V HN 1.137 nan 8.190 nan 0.000 0.475 73 G N 5.767 114.470 108.800 -0.161 0.000 2.061 73 G HA2 0.057 4.017 3.960 -0.000 0.000 0.059 73 G HA3 0.057 4.017 3.960 -0.000 0.000 0.059 73 G C -0.613 174.192 174.900 -0.160 0.000 1.013 73 G CA -0.027 44.991 45.100 -0.138 0.000 1.185 73 G HN 0.758 nan 8.290 nan 0.000 0.410 74 K N -1.153 119.165 120.400 -0.137 0.000 2.466 74 K HA 0.696 5.016 4.320 -0.000 0.000 0.277 74 K C 0.731 177.266 176.600 -0.109 0.000 1.039 74 K CA -0.241 55.966 56.287 -0.134 0.000 0.904 74 K CB 1.849 34.288 32.500 -0.102 0.000 1.506 74 K HN 2.341 nan 8.250 nan 0.000 0.441 75 G N -0.863 107.884 108.800 -0.089 0.000 2.213 75 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.226 75 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.226 75 G C 0.448 175.310 174.900 -0.064 0.000 0.992 75 G CA -0.197 44.865 45.100 -0.063 0.000 0.632 75 G HN 0.928 nan 8.290 nan 0.000 0.511 76 G N -0.293 108.446 108.800 -0.102 0.000 2.651 76 G HA2 0.427 4.387 3.960 -0.000 0.000 0.260 76 G HA3 0.427 4.387 3.960 -0.000 0.000 0.260 76 G C 0.667 175.519 174.900 -0.080 0.000 1.216 76 G CA 0.549 45.583 45.100 -0.109 0.000 0.913 76 G HN 0.093 nan 8.290 nan 0.000 0.535 77 D N -1.053 119.299 120.400 -0.079 0.000 2.178 77 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 77 D C 0.472 176.693 176.300 -0.132 0.000 0.974 77 D CA 1.103 55.091 54.000 -0.019 0.000 0.841 77 D CB 0.337 41.154 40.800 0.029 0.000 0.953 77 D HN 0.121 nan 8.370 nan 0.000 0.478 78 I N 0.014 120.388 120.570 -0.328 0.000 2.533 78 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 78 I C -1.072 174.895 176.117 -0.250 0.000 1.056 78 I CA -0.804 60.274 61.300 -0.371 0.000 1.057 78 I CB 2.072 39.595 38.000 -0.794 0.000 1.240 78 I HN -0.381 nan 8.210 nan 0.000 0.423 79 K N 6.798 127.119 120.400 -0.131 0.000 2.324 79 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 79 K C -1.746 174.707 176.600 -0.244 0.000 0.932 79 K CA -0.840 55.309 56.287 -0.230 0.000 0.799 79 K CB 1.619 33.943 32.500 -0.292 0.000 1.154 79 K HN 0.630 nan 8.250 nan 0.000 0.425 80 L N 4.749 125.761 121.223 -0.352 0.000 2.292 80 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 80 L C -1.653 174.890 176.870 -0.544 0.000 1.065 80 L CA 0.153 54.747 54.840 -0.410 0.000 0.806 80 L CB 0.402 42.263 42.059 -0.330 0.000 1.175 80 L HN 0.510 nan 8.230 nan 0.000 0.431 81 F N 6.095 125.890 119.950 -0.259 0.000 2.426 81 F HA 0.560 5.087 4.527 -0.000 0.000 0.348 81 F C -0.411 175.263 175.800 -0.211 0.000 1.124 81 F CA -0.521 57.369 58.000 -0.183 0.000 1.008 81 F CB 1.715 40.634 39.000 -0.136 0.000 1.139 81 F HN 0.356 nan 8.300 nan 0.000 0.452 82 L N 4.063 125.261 121.223 -0.042 0.000 2.362 82 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 82 L C -1.036 175.755 176.870 -0.131 0.000 0.998 82 L CA -0.344 54.429 54.840 -0.112 0.000 0.820 82 L CB 1.834 43.801 42.059 -0.154 0.000 1.270 82 L HN 0.560 nan 8.230 nan 0.000 0.415 83 Q N 4.101 123.805 119.800 -0.160 0.000 2.325 83 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 83 Q C -0.816 174.987 176.000 -0.329 0.000 0.968 83 Q CA -0.644 55.058 55.803 -0.169 0.000 0.877 83 Q CB 2.129 30.809 28.738 -0.097 0.000 1.253 83 Q HN 0.580 nan 8.270 nan 0.000 0.448 84 K N 0.482 120.649 120.400 -0.390 0.000 2.520 84 K HA 0.791 5.111 4.320 -0.000 0.000 0.256 84 K C 0.227 176.693 176.600 -0.223 0.000 1.033 84 K CA -0.007 55.907 56.287 -0.623 0.000 1.007 84 K CB 0.880 33.068 32.500 -0.521 0.000 1.330 84 K HN 0.765 nan 8.250 nan 0.000 0.507 85 G N -0.022 108.752 108.800 -0.044 0.000 2.318 85 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.367 85 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.367 85 G C 0.293 175.310 174.900 0.195 0.000 1.260 85 G CA 0.006 45.151 45.100 0.075 0.000 1.055 85 G HN 0.608 nan 8.290 nan 0.000 0.484 86 E N -0.942 119.329 120.200 0.117 0.000 2.077 86 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 86 E C 0.720 177.393 176.600 0.123 0.000 0.989 86 E CA 1.126 57.585 56.400 0.099 0.000 0.800 86 E CB -0.090 29.642 29.700 0.054 0.000 0.746 86 E HN 0.334 nan 8.360 nan 0.000 0.452 87 I N 2.151 122.802 120.570 0.135 0.000 2.390 87 I HA 0.160 4.330 4.170 -0.000 0.000 0.283 87 I C -0.674 175.575 176.117 0.219 0.000 1.016 87 I CA -0.708 60.673 61.300 0.135 0.000 1.151 87 I CB 0.232 38.274 38.000 0.070 0.000 1.293 87 I HN 0.002 nan 8.210 nan 0.000 0.458 88 Y N 5.066 125.360 120.300 -0.011 0.000 2.397 88 Y HA 0.256 4.806 4.550 -0.000 0.000 0.335 88 Y C 0.613 176.490 175.900 -0.038 0.000 1.213 88 Y CA -0.341 57.748 58.100 -0.019 0.000 1.391 88 Y CB 0.938 39.391 38.460 -0.013 0.000 1.293 88 Y HN 0.213 nan 8.280 nan 0.000 0.557 89 V N 5.529 125.473 119.914 0.051 0.000 2.447 89 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 89 V C -0.847 175.218 176.094 -0.050 0.000 1.021 89 V CA -0.873 61.423 62.300 -0.007 0.000 0.850 89 V CB 1.216 33.024 31.823 -0.025 0.000 1.005 89 V HN 0.387 nan 8.190 nan 0.000 0.426 90 L N 4.189 125.366 121.223 -0.077 0.000 2.309 90 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 90 L C 0.061 176.818 176.870 -0.187 0.000 1.036 90 L CA 0.169 54.899 54.840 -0.184 0.000 0.806 90 L CB 1.376 43.296 42.059 -0.233 0.000 1.220 90 L HN 0.695 nan 8.230 nan 0.000 0.429 91 E N 2.095 122.148 120.200 -0.245 0.000 2.292 91 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 91 E C -1.702 174.791 176.600 -0.179 0.000 0.881 91 E CA -0.584 55.774 56.400 -0.069 0.000 0.754 91 E CB 1.448 31.167 29.700 0.031 0.000 1.201 91 E HN 0.307 nan 8.360 nan 0.000 0.425 92 F N 1.701 121.802 119.950 0.252 0.000 2.492 92 F HA 0.471 4.998 4.527 -0.000 0.000 0.327 92 F C 0.069 175.995 175.800 0.210 0.000 1.079 92 F CA -0.608 57.510 58.000 0.196 0.000 0.967 92 F CB 1.909 41.002 39.000 0.154 0.000 1.169 92 F HN 0.211 nan 8.300 nan 0.000 0.472 93 Q N 3.044 123.073 119.800 0.381 0.000 2.268 93 Q HA 0.315 4.655 4.340 -0.000 0.000 0.266 93 Q C -2.912 173.222 176.000 0.223 0.000 1.006 93 Q CA -1.932 54.055 55.803 0.305 0.000 0.824 93 Q CB 2.882 31.854 28.738 0.389 0.000 1.306 93 Q HN 0.256 nan 8.270 nan 0.000 0.424 94 P HA 0.380 nan 4.420 nan 0.000 0.293 94 P C -0.855 176.654 177.300 0.349 0.000 1.300 94 P CA -0.627 62.633 63.100 0.266 0.000 0.792 94 P CB 1.167 33.012 31.700 0.241 0.000 0.925 95 L N 3.537 124.912 121.223 0.254 0.000 2.529 95 L HA 0.274 4.614 4.340 -0.000 0.000 0.260 95 L C 0.248 177.169 176.870 0.084 0.000 0.997 95 L CA -0.195 54.774 54.840 0.214 0.000 0.885 95 L CB 1.129 43.320 42.059 0.219 0.000 1.185 95 L HN 0.441 nan 8.230 nan 0.000 0.442 96 S N 1.866 117.593 115.700 0.044 0.000 2.617 96 S HA 0.251 4.721 4.470 -0.000 0.000 0.259 96 S C 0.882 175.459 174.600 -0.038 0.000 1.301 96 S CA -0.060 58.142 58.200 0.004 0.000 0.984 96 S CB 0.640 63.835 63.200 -0.008 0.000 0.954 96 S HN 0.683 nan 8.310 nan 0.000 0.572 97 E N 0.371 120.553 120.200 -0.030 0.000 2.150 97 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 97 E C 2.159 178.727 176.600 -0.052 0.000 0.985 97 E CA 1.550 57.925 56.400 -0.042 0.000 0.814 97 E CB -0.554 29.140 29.700 -0.010 0.000 0.752 97 E HN 0.952 nan 8.360 nan 0.000 0.466 98 T N -0.396 114.131 114.554 -0.044 0.000 2.951 98 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 98 T C 1.397 176.057 174.700 -0.067 0.000 1.073 98 T CA 1.027 63.099 62.100 -0.047 0.000 1.134 98 T CB -0.070 68.771 68.868 -0.044 0.000 0.884 98 T HN -0.073 nan 8.240 nan 0.000 0.479 99 D N 1.391 121.742 120.400 -0.081 0.000 2.117 99 D HA 0.075 4.715 4.640 -0.000 0.000 0.198 99 D C 2.119 178.349 176.300 -0.116 0.000 0.982 99 D CA 0.735 54.679 54.000 -0.094 0.000 0.828 99 D CB -0.269 40.492 40.800 -0.064 0.000 0.967 99 D HN 0.413 nan 8.370 nan 0.000 0.464 100 I N 0.916 121.371 120.570 -0.192 0.000 2.208 100 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 100 I C 2.471 178.507 176.117 -0.135 0.000 1.097 100 I CA 1.105 62.196 61.300 -0.348 0.000 1.363 100 I CB -0.124 37.576 38.000 -0.501 0.000 1.051 100 I HN -0.042 nan 8.210 nan 0.000 0.413 101 K N 1.366 121.727 120.400 -0.065 0.000 2.057 101 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 101 K C 2.121 178.731 176.600 0.017 0.000 1.049 101 K CA 1.516 57.804 56.287 0.002 0.000 0.931 101 K CB 0.038 32.537 32.500 -0.002 0.000 0.714 101 K HN 0.161 nan 8.250 nan 0.000 0.440 102 K N 0.347 120.738 120.400 -0.014 0.000 2.057 102 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 102 K C 2.096 178.706 176.600 0.018 0.000 1.049 102 K CA 1.262 57.544 56.287 -0.008 0.000 0.931 102 K CB -0.194 32.280 32.500 -0.043 0.000 0.714 102 K HN 0.094 nan 8.250 nan 0.000 0.440 103 L N 1.983 123.214 121.223 0.014 0.000 2.017 103 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 103 L C 1.785 178.719 176.870 0.107 0.000 1.073 103 L CA 1.831 56.700 54.840 0.048 0.000 0.745 103 L CB -0.261 41.817 42.059 0.032 0.000 0.894 103 L HN 0.140 nan 8.230 nan 0.000 0.432 104 E N -1.323 118.978 120.200 0.170 0.000 2.150 104 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 104 E C 2.248 179.029 176.600 0.301 0.000 0.985 104 E CA 1.122 57.712 56.400 0.316 0.000 0.814 104 E CB -0.195 29.741 29.700 0.392 0.000 0.752 104 E HN 0.517 nan 8.360 nan 0.000 0.466 105 S N 0.613 116.419 115.700 0.176 0.000 2.382 105 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 105 S C 1.942 176.613 174.600 0.118 0.000 1.027 105 S CA 0.852 59.136 58.200 0.141 0.000 0.991 105 S CB -0.113 63.133 63.200 0.077 0.000 0.823 105 S HN 0.182 nan 8.310 nan 0.000 0.469 106 I N 0.766 121.382 120.570 0.077 0.000 2.286 106 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 106 I C 2.221 178.345 176.117 0.012 0.000 1.104 106 I CA 0.862 62.184 61.300 0.036 0.000 1.397 106 I CB -0.312 37.695 38.000 0.012 0.000 1.072 106 I HN 0.277 nan 8.210 nan 0.000 0.417 107 L N -0.321 120.893 121.223 -0.014 0.000 2.046 107 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 107 L C 1.964 178.664 176.870 -0.285 0.000 1.077 107 L CA 1.635 56.368 54.840 -0.179 0.000 0.747 107 L CB -0.327 41.560 42.059 -0.288 0.000 0.896 107 L HN 0.171 nan 8.230 nan 0.000 0.432 108 F N -0.521 119.475 119.950 0.076 0.000 2.727 108 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 108 F C 1.603 177.434 175.800 0.051 0.000 1.097 108 F CA -0.396 57.647 58.000 0.072 0.000 1.330 108 F CB -0.496 38.550 39.000 0.078 0.000 1.084 108 F HN -0.108 nan 8.300 nan 0.000 0.578 109 G N 0.708 109.603 108.800 0.158 0.000 2.483 109 G HA2 0.181 4.141 3.960 -0.000 0.000 0.248 109 G HA3 0.181 4.141 3.960 -0.000 0.000 0.248 109 G C 1.080 176.026 174.900 0.077 0.000 1.248 109 G CA -0.549 44.615 45.100 0.107 0.000 0.838 109 G HN 0.412 nan 8.290 nan 0.000 0.566 110 R N 1.164 121.704 120.500 0.067 0.000 2.193 110 R HA 0.219 4.559 4.340 -0.000 0.000 0.213 110 R C 1.165 177.488 176.300 0.037 0.000 1.055 110 R CA 0.665 56.796 56.100 0.052 0.000 0.995 110 R CB -0.187 30.141 30.300 0.047 0.000 0.893 110 R HN 0.448 nan 8.270 nan 0.000 0.459 111 A N 3.073 125.913 122.820 0.033 0.000 2.540 111 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 111 A C -2.021 175.574 177.584 0.019 0.000 1.061 111 A CA -1.146 50.905 52.037 0.023 0.000 0.758 111 A CB -0.126 18.886 19.000 0.019 0.000 0.991 111 A HN 0.234 nan 8.150 nan 0.000 0.502 112 P HA 0.221 nan 4.420 nan 0.000 0.269 112 P C -0.692 176.612 177.300 0.006 0.000 1.209 112 P CA 0.143 63.253 63.100 0.016 0.000 0.776 112 P CB 0.390 32.100 31.700 0.017 0.000 0.876 113 I N 4.426 124.997 120.570 0.001 0.000 2.297 113 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 113 I C -1.933 174.173 176.117 -0.017 0.000 1.033 113 I CA -2.268 59.019 61.300 -0.021 0.000 1.253 113 I CB 0.794 38.766 38.000 -0.047 0.000 1.396 113 I HN 0.180 nan 8.210 nan 0.000 0.476 114 P HA 0.041 nan 4.420 nan 0.000 0.264 114 P C -0.877 176.411 177.300 -0.020 0.000 1.183 114 P CA 0.157 63.249 63.100 -0.014 0.000 0.763 114 P CB 0.433 32.122 31.700 -0.018 0.000 0.807 115 K N 2.624 123.026 120.400 0.003 0.000 2.207 115 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 115 K C -0.007 176.598 176.600 0.009 0.000 0.941 115 K CA -0.893 55.403 56.287 0.015 0.000 0.825 115 K CB 2.176 34.718 32.500 0.070 0.000 1.119 115 K HN 0.317 nan 8.250 nan 0.000 0.430 116 K N 0.887 121.288 120.400 0.002 0.000 2.106 116 K HA 0.388 4.708 4.320 -0.000 0.000 0.246 116 K C 0.051 176.661 176.600 0.018 0.000 0.987 116 K CA -0.518 55.770 56.287 0.001 0.000 0.904 116 K CB 1.669 34.161 32.500 -0.014 0.000 1.071 116 K HN 0.793 nan 8.250 nan 0.000 0.453 117 T N -3.019 111.544 114.554 0.014 0.000 2.778 117 T HA 0.614 4.964 4.350 -0.000 0.000 0.293 117 T C 0.681 175.390 174.700 0.015 0.000 1.144 117 T CA -0.207 61.904 62.100 0.019 0.000 1.010 117 T CB 1.334 70.212 68.868 0.017 0.000 1.325 117 T HN 0.772 nan 8.240 nan 0.000 0.515 118 G N 1.665 110.474 108.800 0.015 0.000 2.627 118 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.312 118 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.312 118 G C 0.794 175.703 174.900 0.015 0.000 1.299 118 G CA 1.170 46.278 45.100 0.013 0.000 0.989 118 G HN 1.500 nan 8.290 nan 0.000 0.547 119 E N 0.230 120.438 120.200 0.012 0.000 2.463 119 E HA -0.047 4.303 4.350 -0.000 0.000 0.201 119 E C 1.107 177.714 176.600 0.012 0.000 1.045 119 E CA 1.457 57.865 56.400 0.013 0.000 0.872 119 E CB -0.096 29.610 29.700 0.010 0.000 0.797 119 E HN 0.481 nan 8.360 nan 0.000 0.538 120 D N 0.728 121.134 120.400 0.010 0.000 2.348 120 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 120 D C 0.606 176.909 176.300 0.005 0.000 0.998 120 D CA 0.192 54.195 54.000 0.004 0.000 0.873 120 D CB 0.241 41.041 40.800 -0.001 0.000 0.925 120 D HN 0.276 nan 8.370 nan 0.000 0.524 121 I N 1.296 121.876 120.570 0.015 0.000 2.529 121 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 121 I C 1.526 177.663 176.117 0.033 0.000 1.082 121 I CA -0.344 60.970 61.300 0.024 0.000 1.406 121 I CB 1.148 39.170 38.000 0.038 0.000 1.405 121 I HN -0.135 nan 8.210 nan 0.000 0.548 122 G N 4.151 112.974 108.800 0.038 0.000 2.716 122 G HA2 0.300 4.260 3.960 -0.000 0.000 0.251 122 G HA3 0.300 4.260 3.960 -0.000 0.000 0.251 122 G C -0.076 174.881 174.900 0.094 0.000 1.224 122 G CA -0.362 44.776 45.100 0.063 0.000 0.891 122 G HN 0.702 nan 8.290 nan 0.000 0.561 123 S N -1.507 114.254 115.700 0.101 0.000 2.718 123 S HA 0.758 5.228 4.470 -0.000 0.000 0.300 123 S C -1.068 173.638 174.600 0.177 0.000 1.117 123 S CA -0.797 57.475 58.200 0.120 0.000 1.002 123 S CB 1.898 65.143 63.200 0.075 0.000 1.092 123 S HN 0.666 nan 8.310 nan 0.000 0.542 124 F N 0.655 120.620 119.950 0.024 0.000 2.539 124 F HA 0.608 5.135 4.527 -0.000 0.000 0.318 124 F C -0.997 174.805 175.800 0.004 0.000 1.135 124 F CA -0.618 57.391 58.000 0.015 0.000 0.915 124 F CB 1.615 40.624 39.000 0.015 0.000 1.176 124 F HN 0.442 nan 8.300 nan 0.000 0.440 125 K N 6.158 126.271 120.400 -0.478 0.000 2.450 125 K HA 0.358 4.678 4.320 -0.000 0.000 0.257 125 K C -0.577 175.794 176.600 -0.382 0.000 0.953 125 K CA -0.418 55.710 56.287 -0.265 0.000 0.844 125 K CB 1.483 33.868 32.500 -0.191 0.000 1.103 125 K HN 0.662 nan 8.250 nan 0.000 0.429 126 C N 0.000 119.264 119.300 -0.059 0.000 2.653 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 126 C CA 0.000 59.035 59.018 0.028 0.000 1.963 126 C CB 0.000 27.828 27.740 0.146 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568