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 2b94_1_A DATA FIRST_RESID -10 DATA SEQUENCE NLYFQGHMEE EMQRHIKLTP SQTTPVVLVV GDPGRVDKVK MLCDSYVDLA DATA SEQUENCE XXXEYKSVEC TYKGQKFLCV SHGVGSAGCA ICFEELMNNG AKVIIRAGSC DATA SEQUENCE GSLQPTQMKR GDICICNAAV REDRVSHLMI YSDFPAVADF EVYDTLNKVA DATA SEQUENCE QELEVPVFNG ISLSSDLYYP HKIIPTRLED YSKANVAVVE MEVATLMVMG DATA SEQUENCE TLRKVKTGGI FIVDGCPLKW XXXXXXXNLV PEKLENMIKI SLETCARLAK DATA SEQUENCE KY 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 -10 N HA 0.000 nan 4.740 nan 0.000 0.220 -10 N C 0.000 175.452 175.510 -0.097 0.000 1.280 -10 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 -10 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 -9 L N 2.007 123.162 121.223 -0.114 0.000 2.288 -9 L HA 0.446 4.784 4.340 -0.004 0.000 0.283 -9 L C -0.664 176.057 176.870 -0.249 0.000 1.072 -9 L CA -0.403 54.301 54.840 -0.227 0.000 0.862 -9 L CB -0.895 41.041 42.059 -0.206 0.000 1.245 -9 L HN 0.164 nan 8.230 nan 0.000 0.432 -8 Y N 3.849 123.979 120.300 -0.282 0.000 2.334 -8 Y HA 0.618 5.166 4.550 -0.004 0.000 0.336 -8 Y C -1.109 174.655 175.900 -0.228 0.000 0.960 -8 Y CA -1.236 56.767 58.100 -0.161 0.000 1.164 -8 Y CB 0.585 39.001 38.460 -0.073 0.000 1.155 -8 Y HN 0.509 nan 8.280 nan 0.000 0.478 -7 F N 2.553 122.521 119.950 0.029 0.000 2.399 -7 F HA 0.375 4.901 4.527 -0.000 0.000 0.334 -7 F C 0.634 176.506 175.800 0.120 0.000 1.097 -7 F CA -1.008 57.020 58.000 0.046 0.000 1.076 -7 F CB 1.753 40.734 39.000 -0.032 0.000 1.162 -7 F HN 0.661 nan 8.300 nan 0.000 0.495 -6 Q N 1.676 121.659 119.800 0.305 0.000 2.349 -6 Q HA 0.137 4.475 4.340 -0.004 0.000 0.287 -6 Q C 1.120 177.258 176.000 0.230 0.000 1.044 -6 Q CA 1.246 57.170 55.803 0.201 0.000 0.918 -6 Q CB 0.714 29.538 28.738 0.143 0.000 1.242 -6 Q HN 1.037 nan 8.270 nan 0.000 0.405 -5 G N 3.985 112.846 108.800 0.103 0.000 2.189 -5 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.267 -5 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.267 -5 G C 0.217 174.992 174.900 -0.208 0.000 0.975 -5 G CA 0.854 45.934 45.100 -0.033 0.000 0.644 -5 G HN 0.832 nan 8.290 nan 0.000 0.537 -4 H N -1.345 117.771 119.070 0.077 0.000 2.575 -4 H HA 0.424 4.978 4.556 -0.003 0.000 0.256 -4 H C 1.907 177.278 175.328 0.071 0.000 1.162 -4 H CA -0.254 55.841 56.048 0.079 0.000 0.969 -4 H CB 0.336 30.173 29.762 0.126 0.000 1.796 -4 H HN 0.301 nan 8.280 nan 0.000 0.607 -3 M N -0.346 119.322 119.600 0.113 0.000 2.516 -3 M HA 0.156 4.634 4.480 -0.004 0.000 0.259 -3 M C 0.995 177.323 176.300 0.047 0.000 1.146 -3 M CA 0.391 55.738 55.300 0.078 0.000 1.122 -3 M CB -0.160 32.474 32.600 0.057 0.000 1.341 -3 M HN 0.395 nan 8.290 nan 0.000 0.478 -2 E N 1.156 121.372 120.200 0.027 0.000 2.207 -2 E HA 0.451 4.799 4.350 -0.004 0.000 0.270 -2 E C -0.597 176.009 176.600 0.011 0.000 0.927 -2 E CA -0.549 55.859 56.400 0.013 0.000 0.799 -2 E CB 0.942 30.642 29.700 -0.001 0.000 1.172 -2 E HN 0.407 nan 8.360 nan 0.000 0.404 -1 E N 0.309 120.516 120.200 0.012 0.000 2.392 -1 E HA 0.434 4.782 4.350 -0.004 0.000 0.259 -1 E C 0.394 176.992 176.600 -0.002 0.000 1.108 -1 E CA 0.284 56.691 56.400 0.012 0.000 0.916 -1 E CB 0.658 30.366 29.700 0.015 0.000 0.989 -1 E HN 0.781 nan 8.360 nan 0.000 0.432 0 E N 2.521 122.719 120.200 -0.003 0.000 2.366 0 E HA 0.052 4.400 4.350 -0.004 0.000 0.266 0 E C -0.354 176.238 176.600 -0.012 0.000 1.015 0 E CA 0.277 56.669 56.400 -0.013 0.000 0.906 0 E CB 0.380 30.074 29.700 -0.010 0.000 0.979 0 E HN 0.361 nan 8.360 nan 0.000 0.443 1 M N 2.660 122.249 119.600 -0.019 0.000 2.233 1 M HA 0.184 4.662 4.480 -0.004 0.000 0.355 1 M C -0.283 176.000 176.300 -0.029 0.000 1.191 1 M CA -0.689 54.599 55.300 -0.020 0.000 1.101 1 M CB 1.269 33.855 32.600 -0.022 0.000 1.592 1 M HN 0.550 nan 8.290 nan 0.000 0.461 2 Q N 3.292 123.076 119.800 -0.027 0.000 2.352 2 Q HA 0.091 4.429 4.340 -0.004 0.000 0.260 2 Q C 0.728 176.691 176.000 -0.062 0.000 0.976 2 Q CA 0.126 55.909 55.803 -0.034 0.000 0.881 2 Q CB 1.039 29.761 28.738 -0.025 0.000 1.235 2 Q HN 0.752 nan 8.270 nan 0.000 0.419 3 R N 1.945 122.392 120.500 -0.089 0.000 2.083 3 R HA -0.191 4.147 4.340 -0.004 0.000 0.237 3 R C 1.000 177.108 176.300 -0.320 0.000 1.137 3 R CA 1.911 57.883 56.100 -0.212 0.000 0.951 3 R CB 0.131 30.263 30.300 -0.281 0.000 0.851 3 R HN 0.659 nan 8.270 nan 0.000 0.434 4 H N -0.703 118.292 119.070 -0.124 0.000 2.406 4 H HA 0.076 4.630 4.556 -0.003 0.000 0.304 4 H C 1.888 177.092 175.328 -0.206 0.000 1.042 4 H CA 1.289 57.223 56.048 -0.190 0.000 1.360 4 H CB 0.004 29.513 29.762 -0.422 0.000 1.448 4 H HN 0.265 nan 8.280 nan 0.000 0.553 5 I N -2.126 118.359 120.570 -0.141 0.000 2.928 5 I HA 0.011 4.179 4.170 -0.004 0.000 0.266 5 I C 0.043 176.164 176.117 0.008 0.000 1.234 5 I CA 0.198 61.456 61.300 -0.068 0.000 1.483 5 I CB 0.123 38.072 38.000 -0.086 0.000 1.097 5 I HN -0.151 nan 8.210 nan 0.000 0.455 6 K N 1.293 121.684 120.400 -0.014 0.000 3.162 6 K HA -0.068 4.250 4.320 -0.004 0.000 0.268 6 K C -0.376 176.226 176.600 0.003 0.000 1.062 6 K CA 1.056 57.340 56.287 -0.005 0.000 0.769 6 K CB -2.867 29.642 32.500 0.015 0.000 1.274 6 K HN 0.615 nan 8.250 nan 0.000 0.478 7 L N -0.243 120.978 121.223 -0.002 0.000 2.370 7 L HA 0.646 4.984 4.340 -0.004 0.000 0.266 7 L C 0.987 177.858 176.870 0.001 0.000 1.002 7 L CA -0.717 54.126 54.840 0.005 0.000 0.818 7 L CB 2.439 44.504 42.059 0.011 0.000 1.325 7 L HN 0.422 nan 8.230 nan 0.000 0.418 8 T N -2.412 112.145 114.554 0.005 0.000 2.912 8 T HA 0.392 4.740 4.350 -0.004 0.000 0.280 8 T C -2.172 172.534 174.700 0.009 0.000 0.989 8 T CA -1.936 60.167 62.100 0.005 0.000 0.995 8 T CB 1.788 70.661 68.868 0.007 0.000 1.077 8 T HN 0.269 nan 8.240 nan 0.000 0.531 9 P HA -0.150 nan 4.420 nan 0.000 0.216 9 P C 1.959 179.267 177.300 0.014 0.000 1.150 9 P CA 1.624 64.731 63.100 0.011 0.000 0.837 9 P CB -0.175 31.533 31.700 0.013 0.000 0.786 10 S N -0.758 114.951 115.700 0.016 0.000 2.399 10 S HA -0.214 4.254 4.470 -0.004 0.000 0.231 10 S C 1.931 176.542 174.600 0.018 0.000 1.022 10 S CA 1.051 59.262 58.200 0.018 0.000 0.983 10 S CB -1.230 61.981 63.200 0.018 0.000 0.803 10 S HN 0.241 nan 8.310 nan 0.000 0.480 11 Q N 0.859 120.670 119.800 0.017 0.000 2.435 11 Q HA 0.114 4.451 4.340 -0.004 0.000 0.207 11 Q C -0.086 175.929 176.000 0.024 0.000 0.956 11 Q CA 0.628 56.442 55.803 0.020 0.000 0.917 11 Q CB 0.050 28.799 28.738 0.019 0.000 0.997 11 Q HN 0.479 nan 8.270 nan 0.000 0.497 12 T N 1.881 116.448 114.554 0.021 0.000 2.744 12 T HA 0.215 4.563 4.350 -0.004 0.000 0.291 12 T C 0.151 174.864 174.700 0.022 0.000 0.957 12 T CA -0.511 61.603 62.100 0.023 0.000 1.002 12 T CB 1.220 70.097 68.868 0.015 0.000 0.919 12 T HN 0.183 nan 8.240 nan 0.000 0.468 13 T N 1.766 116.341 114.554 0.035 0.000 2.899 13 T HA 0.300 4.648 4.350 -0.004 0.000 0.284 13 T C -1.748 172.947 174.700 -0.008 0.000 1.004 13 T CA -1.918 60.205 62.100 0.039 0.000 1.043 13 T CB 0.825 69.748 68.868 0.091 0.000 1.013 13 T HN 0.113 nan 8.240 nan 0.000 0.518 14 P HA 0.005 nan 4.420 nan 0.000 0.216 14 P C -0.016 177.141 177.300 -0.238 0.000 1.150 14 P CA 0.544 63.505 63.100 -0.230 0.000 0.837 14 P CB 0.039 31.534 31.700 -0.343 0.000 0.786 15 V N -0.277 119.587 119.914 -0.083 0.000 2.513 15 V HA 0.334 4.452 4.120 -0.004 0.000 0.299 15 V C -0.101 176.017 176.094 0.040 0.000 1.035 15 V CA -0.675 61.597 62.300 -0.047 0.000 0.889 15 V CB 2.421 34.228 31.823 -0.026 0.000 0.988 15 V HN -0.328 nan 8.190 nan 0.000 0.440 16 V N 5.216 125.137 119.914 0.012 0.000 2.686 16 V HA 0.462 4.580 4.120 -0.004 0.000 0.306 16 V C -0.806 175.311 176.094 0.038 0.000 1.065 16 V CA -0.639 61.705 62.300 0.072 0.000 0.894 16 V CB 1.969 33.836 31.823 0.074 0.000 1.004 16 V HN 0.663 nan 8.190 nan 0.000 0.424 17 L N 5.909 127.182 121.223 0.083 0.000 2.272 17 L HA 0.666 5.004 4.340 -0.004 0.000 0.289 17 L C -0.426 176.491 176.870 0.079 0.000 1.032 17 L CA 0.138 55.001 54.840 0.040 0.000 0.810 17 L CB 1.483 43.568 42.059 0.044 0.000 1.205 17 L HN 0.483 nan 8.230 nan 0.000 0.422 18 V N 6.207 126.172 119.914 0.086 0.000 2.394 18 V HA 0.614 4.732 4.120 -0.004 0.000 0.282 18 V C 0.086 176.233 176.094 0.088 0.000 1.031 18 V CA -0.414 61.967 62.300 0.135 0.000 0.881 18 V CB 1.530 33.526 31.823 0.287 0.000 0.982 18 V HN 0.674 nan 8.190 nan 0.000 0.451 19 V N 2.194 122.148 119.914 0.066 0.000 3.166 19 V HA 0.886 5.004 4.120 -0.004 0.000 0.317 19 V C 1.048 177.170 176.094 0.047 0.000 1.136 19 V CA 0.157 62.477 62.300 0.034 0.000 1.035 19 V CB 1.605 33.425 31.823 -0.005 0.000 1.110 19 V HN 0.713 nan 8.190 nan 0.000 0.450 20 G N 0.614 109.428 108.800 0.022 0.000 2.603 20 G HA2 0.324 4.282 3.960 -0.004 0.000 0.214 20 G HA3 0.324 4.282 3.960 -0.004 0.000 0.214 20 G C 0.073 174.943 174.900 -0.050 0.000 1.140 20 G CA 0.922 46.040 45.100 0.031 0.000 0.800 20 G HN 1.148 nan 8.290 nan 0.000 0.533 21 D N -3.112 117.226 120.400 -0.104 0.000 2.599 21 D HA 0.349 4.987 4.640 -0.004 0.000 0.252 21 D C -2.510 173.699 176.300 -0.152 0.000 1.232 21 D CA -1.613 52.268 54.000 -0.199 0.000 0.819 21 D CB 1.218 41.915 40.800 -0.171 0.000 1.401 21 D HN -0.205 nan 8.370 nan 0.000 0.429 22 P HA -0.004 nan 4.420 nan 0.000 0.218 22 P C 1.515 178.755 177.300 -0.100 0.000 1.148 22 P CA 2.011 65.036 63.100 -0.125 0.000 0.822 22 P CB 0.085 31.708 31.700 -0.129 0.000 0.784 23 G N -0.023 108.721 108.800 -0.093 0.000 2.418 23 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 23 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 23 G C 1.834 176.691 174.900 -0.071 0.000 1.158 23 G CA 0.694 45.750 45.100 -0.074 0.000 0.771 23 G HN 0.175 nan 8.290 nan 0.000 0.545 24 R N 0.383 120.841 120.500 -0.070 0.000 2.092 24 R HA 0.045 4.383 4.340 -0.004 0.000 0.231 24 R C 2.540 178.799 176.300 -0.068 0.000 1.119 24 R CA 1.230 57.294 56.100 -0.060 0.000 0.970 24 R CB -0.905 29.365 30.300 -0.051 0.000 0.864 24 R HN 0.212 nan 8.270 nan 0.000 0.440 25 V N 1.381 121.249 119.914 -0.076 0.000 2.332 25 V HA -0.270 3.848 4.120 -0.004 0.000 0.248 25 V C 1.615 177.628 176.094 -0.134 0.000 1.055 25 V CA 2.295 64.543 62.300 -0.088 0.000 1.038 25 V CB -0.569 31.204 31.823 -0.082 0.000 0.651 25 V HN 0.347 nan 8.190 nan 0.000 0.450 26 D N -0.147 120.172 120.400 -0.134 0.000 2.117 26 D HA -0.155 4.483 4.640 -0.004 0.000 0.197 26 D C 2.282 178.501 176.300 -0.134 0.000 0.987 26 D CA 1.653 55.556 54.000 -0.162 0.000 0.829 26 D CB -0.279 40.452 40.800 -0.114 0.000 0.961 26 D HN 0.349 nan 8.370 nan 0.000 0.460 27 K N 0.547 120.894 120.400 -0.090 0.000 2.063 27 K HA -0.096 4.222 4.320 -0.004 0.000 0.208 27 K C 2.289 178.849 176.600 -0.067 0.000 1.048 27 K CA 0.845 57.094 56.287 -0.064 0.000 0.928 27 K CB -0.871 31.601 32.500 -0.047 0.000 0.713 27 K HN 0.087 nan 8.250 nan 0.000 0.442 28 V N 2.364 122.231 119.914 -0.078 0.000 2.295 28 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 28 V C 2.644 178.688 176.094 -0.083 0.000 1.049 28 V CA 2.466 64.724 62.300 -0.070 0.000 1.024 28 V CB -0.642 31.149 31.823 -0.053 0.000 0.648 28 V HN 0.727 nan 8.190 nan 0.000 0.447 29 K N -0.223 120.084 120.400 -0.154 0.000 2.147 29 K HA -0.167 4.151 4.320 -0.004 0.000 0.205 29 K C 1.960 178.503 176.600 -0.096 0.000 1.049 29 K CA 1.564 57.719 56.287 -0.221 0.000 0.936 29 K CB -0.346 31.779 32.500 -0.625 0.000 0.722 29 K HN 0.256 nan 8.250 nan 0.000 0.446 30 M N 0.990 120.539 119.600 -0.085 0.000 2.476 30 M HA 0.036 4.514 4.480 -0.004 0.000 0.262 30 M C 1.777 178.107 176.300 0.051 0.000 1.079 30 M CA 1.017 56.331 55.300 0.022 0.000 1.104 30 M CB -0.541 32.061 32.600 0.003 0.000 1.409 30 M HN 0.185 nan 8.290 nan 0.000 0.467 31 L N -1.323 119.918 121.223 0.030 0.000 2.558 31 L HA 0.039 4.377 4.340 -0.004 0.000 0.225 31 L C 0.869 177.816 176.870 0.128 0.000 1.128 31 L CA -0.352 54.522 54.840 0.057 0.000 0.868 31 L CB -0.112 41.951 42.059 0.007 0.000 1.006 31 L HN 0.166 nan 8.230 nan 0.000 0.454 32 C N -0.044 119.335 119.300 0.131 0.000 2.403 32 C HA 0.096 4.554 4.460 -0.004 0.000 0.361 32 C C 1.798 176.919 174.990 0.219 0.000 1.274 32 C CA -0.792 58.368 59.018 0.237 0.000 2.433 32 C CB 1.164 28.982 27.740 0.129 0.000 2.323 32 C HN 0.397 nan 8.230 nan 0.000 0.614 33 D N 0.452 120.976 120.400 0.206 0.000 2.117 33 D HA -0.012 4.626 4.640 -0.004 0.000 0.198 33 D C 0.856 177.196 176.300 0.066 0.000 0.982 33 D CA 1.616 55.671 54.000 0.092 0.000 0.828 33 D CB -0.037 40.778 40.800 0.025 0.000 0.967 33 D HN 0.734 nan 8.370 nan 0.000 0.464 34 S N -1.514 114.228 115.700 0.070 0.000 2.611 34 S HA 0.570 5.038 4.470 -0.004 0.000 0.268 34 S C -1.365 173.291 174.600 0.094 0.000 1.156 34 S CA -1.115 57.104 58.200 0.032 0.000 0.817 34 S CB 1.655 64.828 63.200 -0.046 0.000 1.122 34 S HN 0.261 nan 8.310 nan 0.000 0.466 35 Y N -1.758 118.520 120.300 -0.037 0.000 2.609 35 Y HA 0.845 5.393 4.550 -0.003 0.000 0.336 35 Y C -1.981 173.896 175.900 -0.038 0.000 1.129 35 Y CA -1.417 56.652 58.100 -0.052 0.000 1.040 35 Y CB 1.109 39.540 38.460 -0.048 0.000 1.310 35 Y HN 0.581 nan 8.280 nan 0.000 0.460 36 V N 2.887 122.878 119.914 0.129 0.000 2.443 36 V HA 0.252 4.369 4.120 -0.004 0.000 0.293 36 V C -1.004 175.194 176.094 0.173 0.000 1.021 36 V CA -0.826 61.509 62.300 0.058 0.000 0.848 36 V CB 1.336 33.162 31.823 0.006 0.000 0.998 36 V HN 0.776 nan 8.190 nan 0.000 0.424 37 D N 4.726 125.246 120.400 0.200 0.000 2.417 37 D HA 0.222 4.860 4.640 -0.004 0.000 0.250 37 D C 0.023 176.370 176.300 0.079 0.000 1.166 37 D CA 0.297 54.391 54.000 0.156 0.000 0.881 37 D CB 1.542 42.435 40.800 0.154 0.000 1.164 37 D HN 0.370 nan 8.370 nan 0.000 0.467 38 L N 2.563 123.824 121.223 0.063 0.000 2.475 38 L HA 0.386 4.724 4.340 -0.004 0.000 0.253 38 L C 0.817 177.712 176.870 0.041 0.000 1.137 38 L CA -0.574 54.293 54.840 0.045 0.000 1.058 38 L CB 0.387 42.471 42.059 0.041 0.000 1.382 38 L HN 0.281 nan 8.230 nan 0.000 0.416 44 Y N 1.342 121.659 120.300 0.028 0.000 2.396 44 Y HA 0.400 4.948 4.550 -0.003 0.000 0.332 44 Y C -0.630 175.273 175.900 0.004 0.000 1.034 44 Y CA -0.828 57.285 58.100 0.022 0.000 1.057 44 Y CB 1.915 40.399 38.460 0.040 0.000 1.220 44 Y HN -0.203 nan 8.280 nan 0.000 0.440 45 K N 2.147 122.601 120.400 0.090 0.000 2.213 45 K HA 0.755 5.073 4.320 -0.004 0.000 0.270 45 K C -1.002 175.632 176.600 0.057 0.000 1.002 45 K CA -0.248 56.063 56.287 0.040 0.000 0.868 45 K CB 0.828 33.315 32.500 -0.023 0.000 1.093 45 K HN 0.651 nan 8.250 nan 0.000 0.454 46 S N 2.242 117.972 115.700 0.050 0.000 2.571 46 S HA 0.537 5.005 4.470 -0.004 0.000 0.284 46 S C -1.465 173.157 174.600 0.037 0.000 1.128 46 S CA -0.769 57.460 58.200 0.049 0.000 0.970 46 S CB 1.884 65.120 63.200 0.059 0.000 1.039 46 S HN 0.359 nan 8.310 nan 0.000 0.485 47 V N 2.214 122.146 119.914 0.029 0.000 2.841 47 V HA 0.443 4.561 4.120 -0.004 0.000 0.310 47 V C -0.392 175.720 176.094 0.030 0.000 1.090 47 V CA -0.823 61.498 62.300 0.036 0.000 0.930 47 V CB 2.055 33.867 31.823 -0.019 0.000 1.014 47 V HN 0.897 nan 8.190 nan 0.000 0.425 48 E N 2.522 122.746 120.200 0.040 0.000 2.089 48 E HA 0.320 4.668 4.350 -0.004 0.000 0.284 48 E C -0.992 175.576 176.600 -0.053 0.000 1.023 48 E CA -0.393 56.001 56.400 -0.010 0.000 0.819 48 E CB 0.868 30.568 29.700 -0.000 0.000 1.076 48 E HN 0.792 nan 8.360 nan 0.000 0.396 49 C N 3.599 122.767 119.300 -0.219 0.000 2.401 49 C HA 0.423 4.880 4.460 -0.004 0.000 0.365 49 C C 0.224 174.942 174.990 -0.453 0.000 1.250 49 C CA -0.476 58.332 59.018 -0.350 0.000 2.131 49 C CB 0.851 28.225 27.740 -0.610 0.000 2.445 49 C HN 0.647 nan 8.230 nan 0.000 0.550 50 T N 2.731 117.153 114.554 -0.220 0.000 2.786 50 T HA 0.486 4.834 4.350 -0.004 0.000 0.283 50 T C -1.167 173.541 174.700 0.014 0.000 0.992 50 T CA -0.122 61.901 62.100 -0.128 0.000 0.954 50 T CB 0.568 69.407 68.868 -0.048 0.000 0.934 50 T HN 0.619 nan 8.240 nan 0.000 0.440 51 Y N 2.922 123.177 120.300 -0.074 0.000 2.396 51 Y HA 0.312 4.859 4.550 -0.004 0.000 0.332 51 Y C -0.158 175.812 175.900 0.116 0.000 1.034 51 Y CA -1.167 56.972 58.100 0.066 0.000 1.057 51 Y CB 0.979 39.559 38.460 0.201 0.000 1.220 51 Y HN 0.495 nan 8.280 nan 0.000 0.440 52 K N 4.374 124.546 120.400 -0.380 0.000 3.077 52 K HA -0.222 4.096 4.320 -0.004 0.000 0.264 52 K C 0.894 177.461 176.600 -0.055 0.000 1.008 52 K CA 1.239 57.376 56.287 -0.251 0.000 0.740 52 K CB -1.830 30.506 32.500 -0.273 0.000 1.273 52 K HN 1.584 nan 8.250 nan 0.000 0.477 53 G N -0.879 107.904 108.800 -0.027 0.000 2.179 53 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.260 53 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.260 53 G C -0.090 174.840 174.900 0.050 0.000 0.977 53 G CA 0.574 45.678 45.100 0.007 0.000 0.641 53 G HN 0.341 nan 8.290 nan 0.000 0.533 54 Q N 0.184 120.048 119.800 0.107 0.000 2.309 54 Q HA 0.576 4.914 4.340 -0.004 0.000 0.264 54 Q C -0.128 175.955 176.000 0.138 0.000 1.008 54 Q CA -0.402 55.502 55.803 0.167 0.000 0.853 54 Q CB 1.642 30.541 28.738 0.270 0.000 1.314 54 Q HN 0.443 nan 8.270 nan 0.000 0.448 55 K N 2.286 122.755 120.400 0.115 0.000 2.213 55 K HA 0.610 4.928 4.320 -0.004 0.000 0.270 55 K C -0.652 176.035 176.600 0.145 0.000 1.002 55 K CA -0.324 55.970 56.287 0.012 0.000 0.868 55 K CB 0.778 33.288 32.500 0.017 0.000 1.093 55 K HN 0.483 nan 8.250 nan 0.000 0.454 56 F N -0.139 119.848 119.950 0.061 0.000 2.654 56 F HA 0.457 4.982 4.527 -0.004 0.000 0.308 56 F C -1.070 174.752 175.800 0.037 0.000 1.108 56 F CA -1.511 56.514 58.000 0.042 0.000 0.957 56 F CB 0.701 39.725 39.000 0.039 0.000 1.309 56 F HN 0.132 nan 8.300 nan 0.000 0.446 57 L N 2.071 123.429 121.223 0.226 0.000 2.436 57 L HA 0.449 4.787 4.340 -0.004 0.000 0.265 57 L C -0.267 176.725 176.870 0.203 0.000 1.168 57 L CA -0.701 54.221 54.840 0.138 0.000 0.815 57 L CB 1.318 43.439 42.059 0.104 0.000 1.109 57 L HN 0.908 nan 8.230 nan 0.000 0.462 58 C N 3.429 122.797 119.300 0.114 0.000 2.340 58 C HA 0.766 5.224 4.460 -0.004 0.000 0.323 58 C C -0.251 174.777 174.990 0.063 0.000 1.260 58 C CA -0.312 58.767 59.018 0.101 0.000 1.464 58 C CB 0.696 28.475 27.740 0.065 0.000 2.156 58 C HN 0.552 nan 8.230 nan 0.000 0.476 59 V N 5.738 125.697 119.914 0.074 0.000 2.876 59 V HA 0.876 4.993 4.120 -0.004 0.000 0.312 59 V C -0.058 176.078 176.094 0.071 0.000 1.085 59 V CA -0.179 62.167 62.300 0.076 0.000 0.945 59 V CB 2.272 34.153 31.823 0.096 0.000 1.017 59 V HN 1.036 nan 8.190 nan 0.000 0.428 60 S N 1.387 117.124 115.700 0.062 0.000 2.638 60 S HA 0.707 5.175 4.470 -0.004 0.000 0.274 60 S C -0.808 173.839 174.600 0.077 0.000 1.157 60 S CA -0.836 57.392 58.200 0.047 0.000 0.826 60 S CB 1.656 64.827 63.200 -0.048 0.000 1.139 60 S HN 1.136 nan 8.310 nan 0.000 0.474 61 H N -0.477 118.585 119.070 -0.013 0.000 2.547 61 H HA 0.772 5.326 4.556 -0.004 0.000 0.362 61 H C 0.562 175.749 175.328 -0.236 0.000 1.181 61 H CA -0.099 55.849 56.048 -0.167 0.000 1.376 61 H CB 0.390 30.052 29.762 -0.167 0.000 1.488 61 H HN 0.869 nan 8.280 nan 0.000 0.583 62 G N 0.576 109.113 108.800 -0.438 0.000 2.971 62 G HA2 0.363 4.321 3.960 -0.004 0.000 0.235 62 G HA3 0.363 4.321 3.960 -0.004 0.000 0.235 62 G C -0.750 174.012 174.900 -0.229 0.000 1.351 62 G CA -0.567 44.327 45.100 -0.343 0.000 1.039 62 G HN 0.721 nan 8.290 nan 0.000 0.563 63 V N 0.257 120.076 119.914 -0.159 0.000 2.673 63 V HA 0.431 4.549 4.120 -0.004 0.000 0.303 63 V C 1.427 177.475 176.094 -0.077 0.000 1.046 63 V CA 2.114 64.362 62.300 -0.087 0.000 1.126 63 V CB 0.593 32.377 31.823 -0.066 0.000 0.934 63 V HN 2.163 nan 8.190 nan 0.000 0.487 64 G N 3.949 112.728 108.800 -0.036 0.000 2.184 64 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.206 64 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.206 64 G C 0.100 174.979 174.900 -0.035 0.000 0.995 64 G CA 0.356 45.438 45.100 -0.030 0.000 0.651 64 G HN 1.798 nan 8.290 nan 0.000 0.511 65 S N -1.303 114.374 115.700 -0.038 0.000 2.627 65 S HA 0.858 5.326 4.470 -0.004 0.000 0.283 65 S C 0.621 175.083 174.600 -0.229 0.000 1.127 65 S CA 0.119 58.259 58.200 -0.101 0.000 0.863 65 S CB 1.924 65.043 63.200 -0.134 0.000 1.121 65 S HN 1.578 nan 8.310 nan 0.000 0.479 66 A N 0.283 122.917 122.820 -0.310 0.000 2.252 66 A HA 0.759 5.077 4.320 -0.004 0.000 0.213 66 A C 1.014 178.276 177.584 -0.537 0.000 1.188 66 A CA 0.673 52.501 52.037 -0.348 0.000 0.863 66 A CB -0.478 18.406 19.000 -0.192 0.000 0.893 66 A HN 1.638 nan 8.150 nan 0.000 0.495 67 G N -2.616 105.797 108.800 -0.645 0.000 2.500 67 G HA2 0.355 4.313 3.960 -0.004 0.000 0.299 67 G HA3 0.355 4.313 3.960 -0.004 0.000 0.299 67 G C -0.694 174.003 174.900 -0.338 0.000 1.242 67 G CA 0.460 45.281 45.100 -0.466 0.000 0.859 67 G HN 0.177 nan 8.290 nan 0.000 0.481 68 C N 1.079 120.183 119.300 -0.327 0.000 3.098 68 C HA 0.619 5.077 4.460 -0.004 0.000 0.265 68 C C 2.322 176.742 174.990 -0.950 0.000 1.572 68 C CA 0.446 59.166 59.018 -0.497 0.000 1.788 68 C CB -0.852 26.593 27.740 -0.491 0.000 2.982 68 C HN 0.925 nan 8.230 nan 0.000 0.532 69 A N 0.883 123.375 122.820 -0.546 0.000 1.892 69 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 69 A C 1.859 179.298 177.584 -0.241 0.000 1.188 69 A CA 2.114 53.974 52.037 -0.295 0.000 0.631 69 A CB -0.468 18.492 19.000 -0.067 0.000 0.822 69 A HN 0.519 nan 8.150 nan 0.000 0.447 70 I N 0.056 120.472 120.570 -0.257 0.000 2.286 70 I HA -0.241 3.927 4.170 -0.004 0.000 0.248 70 I C 2.361 178.318 176.117 -0.267 0.000 1.115 70 I CA 1.423 62.569 61.300 -0.258 0.000 1.392 70 I CB -0.522 37.240 38.000 -0.397 0.000 1.065 70 I HN 0.485 nan 8.210 nan 0.000 0.418 71 C N 0.418 119.508 119.300 -0.350 0.000 2.413 71 C HA -0.179 4.279 4.460 -0.004 0.000 0.276 71 C C 2.560 177.506 174.990 -0.075 0.000 1.236 71 C CA 0.507 59.370 59.018 -0.258 0.000 1.735 71 C CB -1.783 25.818 27.740 -0.233 0.000 2.031 71 C HN 0.473 nan 8.230 nan 0.000 0.474 72 F N 1.656 121.590 119.950 -0.027 0.000 2.095 72 F HA -0.114 4.411 4.527 -0.004 0.000 0.298 72 F C 2.436 178.218 175.800 -0.030 0.000 1.104 72 F CA 1.809 59.798 58.000 -0.018 0.000 1.232 72 F CB -1.450 37.544 39.000 -0.009 0.000 0.987 72 F HN 0.234 nan 8.300 nan 0.000 0.475 73 E N 0.578 120.857 120.200 0.132 0.000 2.058 73 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 73 E C 1.976 178.592 176.600 0.027 0.000 0.997 73 E CA 1.910 58.344 56.400 0.057 0.000 0.801 73 E CB -0.282 29.425 29.700 0.010 0.000 0.746 73 E HN 0.487 nan 8.360 nan 0.000 0.450 74 E N -0.190 120.009 120.200 -0.002 0.000 2.107 74 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 74 E C 2.276 178.880 176.600 0.006 0.000 0.982 74 E CA 0.808 57.202 56.400 -0.011 0.000 0.809 74 E CB -0.086 29.588 29.700 -0.044 0.000 0.756 74 E HN 0.303 nan 8.360 nan 0.000 0.459 75 L N 0.374 121.613 121.223 0.026 0.000 2.046 75 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 75 L C 2.579 179.465 176.870 0.028 0.000 1.077 75 L CA 1.177 56.040 54.840 0.038 0.000 0.747 75 L CB -0.319 41.787 42.059 0.078 0.000 0.896 75 L HN 0.203 nan 8.230 nan 0.000 0.432 76 M N -0.730 118.892 119.600 0.037 0.000 2.175 76 M HA -0.159 4.319 4.480 -0.004 0.000 0.264 76 M C 1.963 178.269 176.300 0.009 0.000 1.063 76 M CA 1.322 56.632 55.300 0.018 0.000 1.119 76 M CB -0.538 32.076 32.600 0.023 0.000 1.377 76 M HN 0.255 nan 8.290 nan 0.000 0.415 77 N N 1.009 119.715 118.700 0.011 0.000 2.094 77 N HA -0.142 4.596 4.740 -0.004 0.000 0.191 77 N C 1.084 176.596 175.510 0.004 0.000 1.023 77 N CA 1.198 54.251 53.050 0.006 0.000 0.857 77 N CB -0.654 37.835 38.487 0.004 0.000 1.013 77 N HN 0.320 nan 8.380 nan 0.000 0.426 78 N N -0.103 118.600 118.700 0.004 0.000 2.449 78 N HA 0.078 4.815 4.740 -0.004 0.000 0.191 78 N C 0.812 176.322 175.510 -0.001 0.000 1.161 78 N CA 0.720 53.772 53.050 0.003 0.000 0.863 78 N CB 0.193 38.683 38.487 0.005 0.000 0.980 78 N HN 0.386 nan 8.380 nan 0.000 0.458 79 G N -0.715 108.081 108.800 -0.006 0.000 2.141 79 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.231 79 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.231 79 G C 0.259 175.132 174.900 -0.044 0.000 0.984 79 G CA 0.011 45.101 45.100 -0.017 0.000 0.660 79 G HN 0.574 nan 8.290 nan 0.000 0.525 80 A N -0.202 122.594 122.820 -0.041 0.000 2.540 80 A HA 0.563 4.881 4.320 -0.004 0.000 0.239 80 A C 1.391 178.909 177.584 -0.109 0.000 1.061 80 A CA 1.139 53.133 52.037 -0.072 0.000 0.758 80 A CB 0.401 19.384 19.000 -0.030 0.000 0.991 80 A HN 0.219 nan 8.150 nan 0.000 0.502 81 K N 0.924 121.197 120.400 -0.213 0.000 2.365 81 K HA 0.253 4.570 4.320 -0.004 0.000 0.195 81 K C -0.386 176.112 176.600 -0.169 0.000 1.079 81 K CA 0.632 56.772 56.287 -0.246 0.000 0.979 81 K CB 0.612 32.764 32.500 -0.580 0.000 0.929 81 K HN 0.451 nan 8.250 nan 0.000 0.523 82 V N 2.396 122.208 119.914 -0.170 0.000 2.623 82 V HA 0.450 4.568 4.120 -0.004 0.000 0.304 82 V C -0.825 175.222 176.094 -0.078 0.000 1.054 82 V CA -0.752 61.494 62.300 -0.090 0.000 0.882 82 V CB 2.387 34.174 31.823 -0.059 0.000 1.002 82 V HN -0.011 nan 8.190 nan 0.000 0.424 83 I N 5.702 126.229 120.570 -0.073 0.000 2.466 83 I HA 0.559 4.726 4.170 -0.004 0.000 0.289 83 I C -0.930 175.133 176.117 -0.090 0.000 1.026 83 I CA -0.460 60.799 61.300 -0.068 0.000 1.078 83 I CB 2.221 40.178 38.000 -0.071 0.000 1.249 83 I HN 0.417 nan 8.210 nan 0.000 0.429 84 I N 5.275 125.800 120.570 -0.075 0.000 2.406 84 I HA 0.414 4.582 4.170 -0.004 0.000 0.290 84 I C -0.225 175.848 176.117 -0.075 0.000 0.999 84 I CA -0.782 60.461 61.300 -0.094 0.000 1.124 84 I CB 1.896 39.825 38.000 -0.120 0.000 1.289 84 I HN 0.450 nan 8.210 nan 0.000 0.441 85 R N 5.357 125.805 120.500 -0.088 0.000 2.229 85 R HA 0.741 5.079 4.340 -0.004 0.000 0.328 85 R C -1.095 175.037 176.300 -0.280 0.000 1.009 85 R CA -0.323 55.747 56.100 -0.049 0.000 0.864 85 R CB 1.149 31.506 30.300 0.095 0.000 1.085 85 R HN 0.715 nan 8.270 nan 0.000 0.453 86 A N 2.561 125.243 122.820 -0.230 0.000 2.355 86 A HA 0.863 5.181 4.320 -0.004 0.000 0.317 86 A C -0.343 177.122 177.584 -0.200 0.000 1.094 86 A CA 0.009 51.830 52.037 -0.360 0.000 0.764 86 A CB 1.627 20.494 19.000 -0.222 0.000 1.230 86 A HN 0.877 nan 8.150 nan 0.000 0.448 87 G N -0.193 108.494 108.800 -0.189 0.000 2.435 87 G HA2 0.508 4.466 3.960 -0.004 0.000 0.296 87 G HA3 0.508 4.466 3.960 -0.004 0.000 0.296 87 G C -0.703 174.334 174.900 0.229 0.000 1.240 87 G CA -0.062 45.089 45.100 0.085 0.000 0.872 87 G HN 0.930 nan 8.290 nan 0.000 0.480 88 S N -1.131 114.660 115.700 0.153 0.000 2.654 88 S HA 0.717 5.185 4.470 -0.004 0.000 0.283 88 S C 0.065 174.763 174.600 0.164 0.000 1.180 88 S CA 0.140 58.415 58.200 0.125 0.000 1.021 88 S CB 0.869 64.072 63.200 0.004 0.000 1.018 88 S HN 1.585 nan 8.310 nan 0.000 0.532 89 C N -0.330 119.112 119.300 0.236 0.000 3.291 89 C HA 0.973 5.431 4.460 -0.004 0.000 0.316 89 C C 0.127 175.271 174.990 0.256 0.000 1.391 89 C CA -0.928 58.232 59.018 0.237 0.000 1.394 89 C CB 0.637 28.399 27.740 0.036 0.000 1.744 89 C HN 0.885 nan 8.230 nan 0.000 0.461 90 G N 0.767 109.659 108.800 0.153 0.000 2.379 90 G HA2 0.554 4.512 3.960 -0.004 0.000 0.327 90 G HA3 0.554 4.512 3.960 -0.004 0.000 0.327 90 G C -0.494 174.353 174.900 -0.088 0.000 1.145 90 G CA -0.097 45.014 45.100 0.017 0.000 0.905 90 G HN 1.257 nan 8.290 nan 0.000 0.466 91 S N 1.254 116.900 115.700 -0.091 0.000 2.528 91 S HA 0.224 4.692 4.470 -0.004 0.000 0.277 91 S C 1.115 175.619 174.600 -0.160 0.000 1.297 91 S CA -0.682 57.440 58.200 -0.129 0.000 1.052 91 S CB 0.358 63.475 63.200 -0.139 0.000 0.917 91 S HN 0.428 nan 8.310 nan 0.000 0.492 92 L N 4.056 125.188 121.223 -0.152 0.000 2.667 92 L HA 0.306 4.644 4.340 -0.004 0.000 0.232 92 L C 0.262 177.059 176.870 -0.121 0.000 1.138 92 L CA 0.004 54.757 54.840 -0.145 0.000 0.921 92 L CB 0.013 42.001 42.059 -0.119 0.000 1.180 92 L HN 0.545 nan 8.230 nan 0.000 0.487 93 Q N -0.276 119.447 119.800 -0.128 0.000 3.122 93 Q HA 0.253 4.590 4.340 -0.004 0.000 0.282 93 Q C -1.991 173.934 176.000 -0.126 0.000 0.947 93 Q CA -1.563 54.173 55.803 -0.111 0.000 0.812 93 Q CB 1.374 30.052 28.738 -0.098 0.000 1.333 93 Q HN -0.017 nan 8.270 nan 0.000 0.430 94 P HA -0.169 nan 4.420 nan 0.000 0.217 94 P C 1.307 178.557 177.300 -0.083 0.000 1.148 94 P CA 1.690 64.725 63.100 -0.108 0.000 0.828 94 P CB 0.175 31.811 31.700 -0.107 0.000 0.783 95 T N -5.217 109.298 114.554 -0.064 0.000 3.100 95 T HA 0.069 4.417 4.350 -0.004 0.000 0.253 95 T C 1.548 176.235 174.700 -0.021 0.000 1.118 95 T CA 0.541 62.620 62.100 -0.035 0.000 1.058 95 T CB -0.346 68.510 68.868 -0.020 0.000 0.953 95 T HN 0.200 nan 8.240 nan 0.000 0.515 96 Q N -0.392 119.374 119.800 -0.058 0.000 2.477 96 Q HA 0.458 4.796 4.340 -0.004 0.000 0.252 96 Q C 0.129 175.975 176.000 -0.255 0.000 0.869 96 Q CA 0.199 55.978 55.803 -0.040 0.000 0.969 96 Q CB 0.779 29.512 28.738 -0.008 0.000 1.144 96 Q HN 0.428 nan 8.270 nan 0.000 0.577 97 M N 0.999 120.374 119.600 -0.375 0.000 2.204 97 M HA 0.457 4.935 4.480 -0.004 0.000 0.293 97 M C -0.759 175.383 176.300 -0.263 0.000 0.994 97 M CA -0.266 54.695 55.300 -0.565 0.000 0.925 97 M CB 1.960 34.150 32.600 -0.683 0.000 1.577 97 M HN -0.048 nan 8.290 nan 0.000 0.439 98 K N 1.129 121.425 120.400 -0.173 0.000 2.313 98 K HA 0.725 5.043 4.320 -0.004 0.000 0.235 98 K C -0.272 176.301 176.600 -0.046 0.000 1.035 98 K CA -0.823 55.415 56.287 -0.082 0.000 0.868 98 K CB 1.265 33.743 32.500 -0.036 0.000 1.232 98 K HN 0.586 nan 8.250 nan 0.000 0.459 99 R N -0.595 119.895 120.500 -0.016 0.000 2.523 99 R HA 0.339 4.676 4.340 -0.004 0.000 0.281 99 R C 1.535 177.850 176.300 0.025 0.000 0.969 99 R CA 2.083 58.189 56.100 0.011 0.000 1.093 99 R CB -1.040 29.272 30.300 0.019 0.000 0.917 99 R HN 2.384 nan 8.270 nan 0.000 0.408 100 G N 2.447 111.270 108.800 0.039 0.000 2.241 100 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.244 100 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.244 100 G C -0.032 174.910 174.900 0.069 0.000 0.998 100 G CA 0.241 45.371 45.100 0.051 0.000 0.621 100 G HN 0.732 nan 8.290 nan 0.000 0.519 101 D N 0.364 120.805 120.400 0.069 0.000 2.368 101 D HA 0.525 5.163 4.640 -0.004 0.000 0.240 101 D C 0.774 177.157 176.300 0.138 0.000 1.169 101 D CA 0.318 54.398 54.000 0.132 0.000 0.906 101 D CB 0.889 41.726 40.800 0.062 0.000 1.187 101 D HN 0.358 nan 8.370 nan 0.000 0.435 102 I N 0.785 121.491 120.570 0.226 0.000 2.433 102 I HA 0.215 4.383 4.170 -0.004 0.000 0.292 102 I C -0.434 175.835 176.117 0.254 0.000 1.001 102 I CA -0.722 60.688 61.300 0.183 0.000 1.119 102 I CB 1.891 39.959 38.000 0.114 0.000 1.289 102 I HN 0.232 nan 8.210 nan 0.000 0.438 103 C N 7.895 127.324 119.300 0.215 0.000 2.345 103 C HA 0.636 5.094 4.460 -0.004 0.000 0.323 103 C C -0.311 174.808 174.990 0.214 0.000 1.276 103 C CA -0.509 58.653 59.018 0.239 0.000 1.543 103 C CB -0.001 27.866 27.740 0.211 0.000 2.211 103 C HN 0.676 nan 8.230 nan 0.000 0.493 104 I N 6.744 127.422 120.570 0.179 0.000 2.330 104 I HA 0.336 4.504 4.170 -0.004 0.000 0.289 104 I C 0.437 176.727 176.117 0.288 0.000 1.001 104 I CA -0.171 61.219 61.300 0.151 0.000 1.193 104 I CB 0.800 38.800 38.000 -0.001 0.000 1.345 104 I HN 0.824 nan 8.210 nan 0.000 0.461 105 C N 4.233 123.720 119.300 0.312 0.000 2.358 105 C HA 0.440 4.898 4.460 -0.004 0.000 0.342 105 C C 1.360 176.476 174.990 0.211 0.000 1.234 105 C CA -0.719 58.459 59.018 0.268 0.000 1.969 105 C CB 0.937 28.804 27.740 0.212 0.000 2.346 105 C HN 0.855 nan 8.230 nan 0.000 0.525 106 N N 1.831 120.524 118.700 -0.012 0.000 2.392 106 N HA 0.269 5.007 4.740 -0.004 0.000 0.177 106 N C 0.134 175.530 175.510 -0.190 0.000 1.066 106 N CA 0.808 53.642 53.050 -0.360 0.000 0.895 106 N CB 0.285 38.329 38.487 -0.739 0.000 0.988 106 N HN 1.118 nan 8.380 nan 0.000 0.457 107 A N -0.602 122.163 122.820 -0.091 0.000 2.564 107 A HA 0.820 5.138 4.320 -0.004 0.000 0.291 107 A C -1.840 175.716 177.584 -0.047 0.000 1.102 107 A CA -0.273 51.720 52.037 -0.074 0.000 0.660 107 A CB 1.009 19.953 19.000 -0.094 0.000 1.283 107 A HN 0.443 nan 8.150 nan 0.000 0.430 108 A N -0.348 122.440 122.820 -0.054 0.000 2.515 108 A HA 0.678 4.995 4.320 -0.004 0.000 0.298 108 A C -0.926 176.605 177.584 -0.089 0.000 1.059 108 A CA -0.438 51.558 52.037 -0.068 0.000 0.698 108 A CB 1.165 20.137 19.000 -0.046 0.000 1.289 108 A HN 1.625 nan 8.150 nan 0.000 0.404 109 V N 2.112 121.933 119.914 -0.154 0.000 2.508 109 V HA 0.178 4.296 4.120 -0.004 0.000 0.281 109 V C 0.766 176.794 176.094 -0.110 0.000 1.041 109 V CA 0.021 62.203 62.300 -0.198 0.000 1.016 109 V CB 0.690 32.204 31.823 -0.515 0.000 0.984 109 V HN 0.811 nan 8.190 nan 0.000 0.478 110 R N 3.686 124.174 120.500 -0.021 0.000 3.710 110 R HA 0.178 4.516 4.340 -0.004 0.000 0.201 110 R C 0.340 176.760 176.300 0.201 0.000 1.641 110 R CA -0.004 56.129 56.100 0.054 0.000 1.390 110 R CB -0.017 30.275 30.300 -0.014 0.000 1.341 110 R HN 0.691 nan 8.270 nan 0.000 0.728 111 E N 1.498 121.759 120.200 0.102 0.000 2.411 111 E HA -0.044 4.304 4.350 -0.004 0.000 0.204 111 E C 0.184 176.864 176.600 0.133 0.000 1.059 111 E CA 0.028 56.505 56.400 0.128 0.000 1.112 111 E CB 0.378 30.122 29.700 0.073 0.000 1.168 111 E HN 0.531 nan 8.360 nan 0.000 0.445 112 D N 0.055 120.553 120.400 0.163 0.000 2.349 112 D HA -0.027 4.611 4.640 -0.004 0.000 0.214 112 D C 1.291 177.682 176.300 0.152 0.000 1.063 112 D CA -0.136 53.943 54.000 0.132 0.000 0.847 112 D CB 0.487 41.345 40.800 0.097 0.000 0.933 112 D HN -0.006 nan 8.370 nan 0.000 0.513 113 R N -0.330 120.305 120.500 0.224 0.000 1.238 113 R HA -0.280 4.058 4.340 -0.004 0.000 0.031 113 R C 1.365 177.773 176.300 0.180 0.000 0.958 113 R CA 2.468 58.681 56.100 0.188 0.000 1.983 113 R CB -1.916 28.449 30.300 0.108 0.000 0.178 113 R HN 0.110 nan 8.270 nan 0.000 0.730 114 V N 1.491 121.471 119.914 0.111 0.000 2.407 114 V HA -0.250 3.868 4.120 -0.004 0.000 0.248 114 V C 2.321 178.434 176.094 0.031 0.000 1.055 114 V CA 2.477 64.816 62.300 0.065 0.000 1.049 114 V CB -0.723 31.132 31.823 0.053 0.000 0.662 114 V HN 0.707 nan 8.190 nan 0.000 0.455 115 S N -0.530 115.165 115.700 -0.009 0.000 2.399 115 S HA -0.269 4.199 4.470 -0.004 0.000 0.231 115 S C 1.826 176.306 174.600 -0.199 0.000 1.022 115 S CA 1.497 59.622 58.200 -0.126 0.000 0.983 115 S CB -0.730 62.359 63.200 -0.185 0.000 0.803 115 S HN 0.733 nan 8.310 nan 0.000 0.480 116 H N 1.264 120.329 119.070 -0.007 0.000 2.524 116 H HA 0.200 4.754 4.556 -0.003 0.000 0.282 116 H C 1.831 177.125 175.328 -0.058 0.000 1.016 116 H CA 1.115 57.151 56.048 -0.019 0.000 1.270 116 H CB -0.125 29.644 29.762 0.012 0.000 1.394 116 H HN 0.444 nan 8.280 nan 0.000 0.568 117 L N -0.274 120.969 121.223 0.034 0.000 2.313 117 L HA -0.042 4.296 4.340 -0.004 0.000 0.214 117 L C 2.273 179.089 176.870 -0.090 0.000 1.119 117 L CA 0.537 55.365 54.840 -0.020 0.000 0.809 117 L CB -0.140 41.916 42.059 -0.006 0.000 0.933 117 L HN 0.203 nan 8.230 nan 0.000 0.449 118 M N -1.081 118.444 119.600 -0.125 0.000 2.447 118 M HA 0.159 4.637 4.480 -0.004 0.000 0.266 118 M C 0.018 176.142 176.300 -0.292 0.000 1.120 118 M CA 0.804 55.994 55.300 -0.183 0.000 1.166 118 M CB 0.733 33.230 32.600 -0.171 0.000 1.349 118 M HN 0.084 nan 8.290 nan 0.000 0.463 119 I N -1.505 118.871 120.570 -0.323 0.000 2.984 119 I HA 0.293 4.461 4.170 -0.004 0.000 0.303 119 I C -1.398 174.552 176.117 -0.277 0.000 1.381 119 I CA -1.128 59.908 61.300 -0.440 0.000 0.988 119 I CB 1.280 38.914 38.000 -0.611 0.000 1.307 119 I HN -0.015 nan 8.210 nan 0.000 0.460 120 Y N 3.548 123.830 120.300 -0.030 0.000 2.757 120 Y HA 0.046 4.594 4.550 -0.003 0.000 0.344 120 Y C 1.898 177.864 175.900 0.111 0.000 1.263 120 Y CA 0.790 58.926 58.100 0.061 0.000 1.493 120 Y CB 0.073 38.573 38.460 0.066 0.000 1.342 120 Y HN 0.573 nan 8.280 nan 0.000 0.627 121 S N 0.388 116.295 115.700 0.344 0.000 2.419 121 S HA -0.181 4.287 4.470 -0.004 0.000 0.233 121 S C 1.194 175.935 174.600 0.236 0.000 1.016 121 S CA 1.355 59.740 58.200 0.309 0.000 0.974 121 S CB -0.182 63.215 63.200 0.328 0.000 0.786 121 S HN 0.692 nan 8.310 nan 0.000 0.492 122 D N 0.382 120.920 120.400 0.229 0.000 2.310 122 D HA 0.029 4.667 4.640 -0.004 0.000 0.212 122 D C 0.312 176.720 176.300 0.180 0.000 0.965 122 D CA 0.296 54.397 54.000 0.167 0.000 0.879 122 D CB -0.200 40.675 40.800 0.124 0.000 0.921 122 D HN 0.368 nan 8.370 nan 0.000 0.510 123 F N 2.867 122.859 119.950 0.070 0.000 2.484 123 F HA 0.194 4.719 4.527 -0.004 0.000 0.360 123 F C -1.920 173.882 175.800 0.003 0.000 1.101 123 F CA -1.948 56.075 58.000 0.038 0.000 1.251 123 F CB 0.685 39.709 39.000 0.041 0.000 1.132 123 F HN -0.193 nan 8.300 nan 0.000 0.570 124 P HA 0.211 nan 4.420 nan 0.000 0.285 124 P C -1.517 175.699 177.300 -0.141 0.000 1.259 124 P CA -0.462 62.508 63.100 -0.218 0.000 0.794 124 P CB 1.321 32.854 31.700 -0.278 0.000 0.940 125 A N 3.509 126.312 122.820 -0.028 0.000 2.376 125 A HA 0.443 4.761 4.320 -0.004 0.000 0.298 125 A C -0.199 177.353 177.584 -0.054 0.000 1.271 125 A CA -0.337 51.695 52.037 -0.007 0.000 0.926 125 A CB -0.273 18.726 19.000 -0.003 0.000 1.141 125 A HN 0.475 nan 8.150 nan 0.000 0.539 126 V N 2.868 122.744 119.914 -0.064 0.000 2.841 126 V HA 0.733 4.851 4.120 -0.004 0.000 0.310 126 V C 0.393 176.449 176.094 -0.063 0.000 1.090 126 V CA -0.134 62.114 62.300 -0.087 0.000 0.930 126 V CB 1.802 33.548 31.823 -0.128 0.000 1.014 126 V HN 1.370 nan 8.190 nan 0.000 0.425 127 A N 3.893 126.672 122.820 -0.069 0.000 2.366 127 A HA 0.430 4.747 4.320 -0.004 0.000 0.249 127 A C 0.043 177.608 177.584 -0.033 0.000 1.084 127 A CA 0.076 52.093 52.037 -0.034 0.000 0.794 127 A CB 0.108 19.108 19.000 -0.001 0.000 1.034 127 A HN 1.048 nan 8.150 nan 0.000 0.491 128 D N -0.189 120.211 120.400 0.000 0.000 2.425 128 D HA 0.353 4.991 4.640 -0.004 0.000 0.247 128 D C 1.070 177.398 176.300 0.046 0.000 1.147 128 D CA 1.024 55.032 54.000 0.014 0.000 0.879 128 D CB 0.276 41.090 40.800 0.024 0.000 1.179 128 D HN 0.533 nan 8.370 nan 0.000 0.456 129 F N 2.620 122.590 119.950 0.035 0.000 2.171 129 F HA -0.075 4.450 4.527 -0.004 0.000 0.300 129 F C 2.018 177.893 175.800 0.126 0.000 1.090 129 F CA 2.037 60.084 58.000 0.080 0.000 1.293 129 F CB -1.105 37.919 39.000 0.040 0.000 1.013 129 F HN 0.710 nan 8.300 nan 0.000 0.486 130 E N 0.215 120.460 120.200 0.074 0.000 2.072 130 E HA -0.144 4.204 4.350 -0.004 0.000 0.191 130 E C 2.233 178.866 176.600 0.055 0.000 0.985 130 E CA 1.530 57.964 56.400 0.056 0.000 0.801 130 E CB -0.310 29.413 29.700 0.038 0.000 0.750 130 E HN 0.378 nan 8.360 nan 0.000 0.452 131 V N 0.683 120.635 119.914 0.064 0.000 2.261 131 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 131 V C 2.198 178.329 176.094 0.062 0.000 1.047 131 V CA 2.109 64.436 62.300 0.045 0.000 1.015 131 V CB -0.871 30.973 31.823 0.035 0.000 0.642 131 V HN 0.429 nan 8.190 nan 0.000 0.446 132 Y N 1.554 121.843 120.300 -0.020 0.000 2.128 132 Y HA -0.312 4.235 4.550 -0.004 0.000 0.284 132 Y C 2.369 178.260 175.900 -0.015 0.000 1.154 132 Y CA 2.343 60.434 58.100 -0.015 0.000 1.149 132 Y CB -0.500 37.955 38.460 -0.008 0.000 0.976 132 Y HN 0.381 nan 8.280 nan 0.000 0.505 133 D N -1.008 119.395 120.400 0.006 0.000 2.117 133 D HA -0.159 4.479 4.640 -0.004 0.000 0.197 133 D C 2.008 178.241 176.300 -0.113 0.000 0.987 133 D CA 2.070 56.018 54.000 -0.086 0.000 0.829 133 D CB -0.239 40.579 40.800 0.030 0.000 0.961 133 D HN 0.445 nan 8.370 nan 0.000 0.460 134 T N 0.121 114.636 114.554 -0.065 0.000 2.777 134 T HA -0.084 4.264 4.350 -0.004 0.000 0.266 134 T C 2.124 176.769 174.700 -0.092 0.000 1.040 134 T CA 0.770 62.833 62.100 -0.062 0.000 1.141 134 T CB -0.324 68.523 68.868 -0.036 0.000 0.868 134 T HN 0.139 nan 8.240 nan 0.000 0.444 135 L N 1.241 122.394 121.223 -0.116 0.000 2.012 135 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 135 L C 2.670 179.446 176.870 -0.156 0.000 1.073 135 L CA 1.124 55.885 54.840 -0.131 0.000 0.748 135 L CB -0.610 41.368 42.059 -0.135 0.000 0.891 135 L HN 0.236 nan 8.230 nan 0.000 0.431 136 N N -0.448 118.112 118.700 -0.234 0.000 2.142 136 N HA -0.151 4.587 4.740 -0.004 0.000 0.186 136 N C 2.013 177.440 175.510 -0.140 0.000 1.023 136 N CA 1.186 54.101 53.050 -0.224 0.000 0.852 136 N CB -0.120 38.165 38.487 -0.336 0.000 0.998 136 N HN 0.166 nan 8.380 nan 0.000 0.424 137 K N 0.734 121.064 120.400 -0.118 0.000 2.026 137 K HA -0.015 4.303 4.320 -0.004 0.000 0.208 137 K C 2.350 178.914 176.600 -0.059 0.000 1.048 137 K CA 0.650 56.892 56.287 -0.075 0.000 0.929 137 K CB -0.999 31.466 32.500 -0.059 0.000 0.713 137 K HN 0.093 nan 8.250 nan 0.000 0.439 138 V N 0.942 120.821 119.914 -0.059 0.000 2.332 138 V HA -0.244 3.874 4.120 -0.004 0.000 0.248 138 V C 2.608 178.678 176.094 -0.040 0.000 1.055 138 V CA 2.040 64.316 62.300 -0.040 0.000 1.038 138 V CB -1.018 30.782 31.823 -0.039 0.000 0.651 138 V HN 0.551 nan 8.190 nan 0.000 0.450 139 A N -0.791 121.994 122.820 -0.058 0.000 1.902 139 A HA -0.273 4.045 4.320 -0.004 0.000 0.217 139 A C 2.315 179.871 177.584 -0.048 0.000 1.181 139 A CA 2.281 54.287 52.037 -0.052 0.000 0.623 139 A CB -0.680 18.280 19.000 -0.066 0.000 0.818 139 A HN 0.483 nan 8.150 nan 0.000 0.443 140 Q N -0.289 119.477 119.800 -0.056 0.000 2.050 140 Q HA -0.218 4.120 4.340 -0.004 0.000 0.202 140 Q C 2.050 178.029 176.000 -0.034 0.000 0.980 140 Q CA 2.146 57.919 55.803 -0.050 0.000 0.840 140 Q CB -0.545 28.161 28.738 -0.054 0.000 0.898 140 Q HN 0.875 nan 8.270 nan 0.000 0.424 141 E N -0.094 120.089 120.200 -0.029 0.000 2.110 141 E HA -0.074 4.273 4.350 -0.004 0.000 0.193 141 E C 2.035 178.629 176.600 -0.010 0.000 0.988 141 E CA 1.362 57.752 56.400 -0.017 0.000 0.804 141 E CB -0.129 29.563 29.700 -0.013 0.000 0.745 141 E HN 0.461 nan 8.360 nan 0.000 0.458 142 L N 0.595 121.813 121.223 -0.009 0.000 2.610 142 L HA -0.002 4.336 4.340 -0.004 0.000 0.232 142 L C 0.070 176.936 176.870 -0.006 0.000 1.149 142 L CA 0.308 55.147 54.840 -0.001 0.000 0.872 142 L CB -0.355 41.706 42.059 0.004 0.000 0.992 142 L HN 0.099 nan 8.230 nan 0.000 0.447 143 E N -0.651 119.539 120.200 -0.016 0.000 2.389 143 E HA -0.179 4.169 4.350 -0.004 0.000 0.243 143 E C -0.554 176.035 176.600 -0.019 0.000 1.154 143 E CA -0.074 56.314 56.400 -0.019 0.000 0.723 143 E CB -1.641 28.051 29.700 -0.013 0.000 1.261 143 E HN 0.178 nan 8.360 nan 0.000 0.390 144 V N 1.495 121.396 119.914 -0.023 0.000 2.350 144 V HA 0.321 4.439 4.120 -0.004 0.000 0.276 144 V C -1.428 174.643 176.094 -0.038 0.000 1.028 144 V CA -1.490 60.798 62.300 -0.019 0.000 0.860 144 V CB 1.095 32.911 31.823 -0.012 0.000 0.990 144 V HN 0.059 nan 8.190 nan 0.000 0.453 145 P HA 0.382 nan 4.420 nan 0.000 0.275 145 P C -0.724 176.522 177.300 -0.090 0.000 1.227 145 P CA 0.036 63.078 63.100 -0.096 0.000 0.781 145 P CB 1.575 33.215 31.700 -0.101 0.000 0.906 146 V N -0.329 119.482 119.914 -0.172 0.000 3.160 146 V HA 0.681 4.799 4.120 -0.004 0.000 0.310 146 V C -0.971 174.958 176.094 -0.276 0.000 1.181 146 V CA -1.075 61.176 62.300 -0.082 0.000 1.047 146 V CB 1.790 33.602 31.823 -0.019 0.000 1.068 146 V HN 0.256 nan 8.190 nan 0.000 0.441 147 F N 0.432 120.394 119.950 0.020 0.000 2.507 147 F HA 0.655 5.180 4.527 -0.004 0.000 0.327 147 F C 0.315 176.148 175.800 0.054 0.000 1.068 147 F CA -0.455 57.565 58.000 0.033 0.000 0.965 147 F CB 2.005 41.027 39.000 0.037 0.000 1.192 147 F HN 0.600 nan 8.300 nan 0.000 0.476 148 N N 0.130 118.973 118.700 0.239 0.000 2.284 148 N HA 0.797 5.535 4.740 -0.004 0.000 0.300 148 N C -0.542 175.093 175.510 0.208 0.000 1.047 148 N CA -0.698 52.493 53.050 0.236 0.000 0.821 148 N CB 2.254 40.890 38.487 0.249 0.000 1.337 148 N HN 0.862 nan 8.380 nan 0.000 0.482 149 G N 0.407 109.318 108.800 0.185 0.000 2.342 149 G HA2 0.310 4.268 3.960 -0.004 0.000 0.297 149 G HA3 0.310 4.268 3.960 -0.004 0.000 0.297 149 G C -1.554 173.386 174.900 0.066 0.000 1.313 149 G CA -0.802 44.362 45.100 0.106 0.000 0.830 149 G HN 0.408 nan 8.290 nan 0.000 0.506 150 I N 1.062 121.644 120.570 0.020 0.000 2.519 150 I HA 0.455 4.623 4.170 -0.004 0.000 0.287 150 I C 0.782 176.878 176.117 -0.035 0.000 1.047 150 I CA -0.201 61.089 61.300 -0.016 0.000 1.381 150 I CB 1.712 39.690 38.000 -0.037 0.000 1.417 150 I HN 0.378 nan 8.210 nan 0.000 0.540 151 S N 5.567 121.233 115.700 -0.057 0.000 2.549 151 S HA 0.545 5.013 4.470 -0.004 0.000 0.297 151 S C -0.764 173.739 174.600 -0.162 0.000 1.115 151 S CA -0.745 57.387 58.200 -0.113 0.000 1.059 151 S CB 1.237 64.355 63.200 -0.137 0.000 1.046 151 S HN 0.415 nan 8.310 nan 0.000 0.506 152 L N 4.346 125.450 121.223 -0.199 0.000 2.257 152 L HA 0.542 4.880 4.340 -0.004 0.000 0.290 152 L C -0.366 176.410 176.870 -0.156 0.000 1.044 152 L CA 0.318 55.017 54.840 -0.234 0.000 0.810 152 L CB 1.017 42.912 42.059 -0.274 0.000 1.193 152 L HN 0.564 nan 8.230 nan 0.000 0.425 153 S N 3.421 119.054 115.700 -0.111 0.000 2.416 153 S HA 0.389 4.857 4.470 -0.004 0.000 0.287 153 S C -0.086 174.520 174.600 0.010 0.000 1.139 153 S CA -0.313 57.864 58.200 -0.038 0.000 1.058 153 S CB 0.567 63.762 63.200 -0.007 0.000 0.967 153 S HN 0.730 nan 8.310 nan 0.000 0.495 154 S N 2.084 117.817 115.700 0.056 0.000 2.478 154 S HA 0.250 4.718 4.470 -0.004 0.000 0.312 154 S C 0.597 175.277 174.600 0.134 0.000 1.094 154 S CA -0.906 57.351 58.200 0.095 0.000 1.081 154 S CB 0.712 63.975 63.200 0.105 0.000 1.007 154 S HN 0.740 nan 8.310 nan 0.000 0.475 155 D N 4.681 125.158 120.400 0.130 0.000 2.363 155 D HA -0.002 4.636 4.640 -0.004 0.000 0.226 155 D C 1.135 177.558 176.300 0.205 0.000 1.020 155 D CA 0.432 54.517 54.000 0.142 0.000 0.892 155 D CB 0.044 40.924 40.800 0.133 0.000 0.900 155 D HN 0.527 nan 8.370 nan 0.000 0.531 156 L N -1.498 119.847 121.223 0.203 0.000 2.526 156 L HA 0.102 4.440 4.340 -0.004 0.000 0.210 156 L C 2.064 179.053 176.870 0.198 0.000 1.048 156 L CA -0.176 54.809 54.840 0.241 0.000 0.852 156 L CB -0.305 41.861 42.059 0.179 0.000 1.128 156 L HN -0.093 nan 8.230 nan 0.000 0.482 157 Y N 0.380 120.696 120.300 0.027 0.000 2.092 157 Y HA -0.280 4.268 4.550 -0.004 0.000 0.282 157 Y C 2.511 178.325 175.900 -0.145 0.000 1.126 157 Y CA 1.800 59.845 58.100 -0.091 0.000 1.111 157 Y CB -0.466 37.882 38.460 -0.186 0.000 0.987 157 Y HN -0.013 nan 8.280 nan 0.000 0.489 158 Y N -0.312 119.967 120.300 -0.036 0.000 2.243 158 Y HA -0.015 4.533 4.550 -0.003 0.000 0.293 158 Y C -0.384 175.441 175.900 -0.124 0.000 1.124 158 Y CA 1.286 59.307 58.100 -0.132 0.000 1.159 158 Y CB -1.982 36.472 38.460 -0.010 0.000 1.008 158 Y HN 0.211 nan 8.280 nan 0.000 0.527 159 P HA -0.125 nan 4.420 nan 0.000 0.217 159 P C 0.896 177.982 177.300 -0.356 0.000 1.150 159 P CA 1.952 64.928 63.100 -0.207 0.000 0.832 159 P CB 0.147 31.662 31.700 -0.309 0.000 0.787 160 H N -2.080 116.993 119.070 0.005 0.000 3.058 160 H HA 0.221 4.775 4.556 -0.003 0.000 0.266 160 H C 0.239 175.544 175.328 -0.039 0.000 1.135 160 H CA 0.072 56.115 56.048 -0.008 0.000 1.174 160 H CB 0.573 30.339 29.762 0.006 0.000 1.581 160 H HN -0.075 nan 8.280 nan 0.000 0.553 161 K N 0.449 120.839 120.400 -0.017 0.000 3.117 161 K HA -0.162 4.155 4.320 -0.004 0.000 0.269 161 K C -0.170 176.418 176.600 -0.021 0.000 1.098 161 K CA 0.418 56.641 56.287 -0.106 0.000 0.785 161 K CB -2.483 29.976 32.500 -0.069 0.000 1.242 161 K HN 0.405 nan 8.250 nan 0.000 0.491 162 I N 1.412 122.012 120.570 0.051 0.000 2.441 162 I HA 0.272 4.440 4.170 -0.004 0.000 0.295 162 I C 0.706 176.934 176.117 0.185 0.000 0.994 162 I CA -1.122 60.238 61.300 0.100 0.000 1.144 162 I CB 1.293 39.349 38.000 0.094 0.000 1.314 162 I HN -0.100 nan 8.210 nan 0.000 0.445 163 I N 7.539 128.223 120.570 0.190 0.000 2.379 163 I HA 0.217 4.385 4.170 -0.004 0.000 0.290 163 I C -2.006 174.206 176.117 0.159 0.000 1.063 163 I CA -2.051 59.392 61.300 0.239 0.000 1.351 163 I CB -0.117 38.051 38.000 0.281 0.000 1.410 163 I HN 0.188 nan 8.210 nan 0.000 0.505 164 P HA 0.101 nan 4.420 nan 0.000 0.265 164 P C 1.064 178.423 177.300 0.098 0.000 1.193 164 P CA 0.064 63.230 63.100 0.109 0.000 0.765 164 P CB 0.497 32.261 31.700 0.108 0.000 0.823 165 T N 2.112 116.711 114.554 0.075 0.000 2.737 165 T HA -0.176 4.172 4.350 -0.004 0.000 0.269 165 T C 1.289 176.010 174.700 0.036 0.000 1.040 165 T CA 1.432 63.563 62.100 0.053 0.000 1.142 165 T CB -0.297 68.589 68.868 0.030 0.000 0.861 165 T HN 0.441 nan 8.240 nan 0.000 0.456 166 R N 0.199 120.724 120.500 0.042 0.000 2.320 166 R HA 0.260 4.597 4.340 -0.004 0.000 0.211 166 R C 1.775 178.091 176.300 0.027 0.000 0.931 166 R CA -0.209 55.869 56.100 -0.036 0.000 1.071 166 R CB -0.195 30.045 30.300 -0.099 0.000 1.025 166 R HN 0.200 nan 8.270 nan 0.000 0.495 167 L N 1.127 122.401 121.223 0.086 0.000 2.017 167 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 167 L C 2.522 179.410 176.870 0.030 0.000 1.073 167 L CA 2.011 56.898 54.840 0.080 0.000 0.745 167 L CB -0.511 41.556 42.059 0.013 0.000 0.894 167 L HN 0.075 nan 8.230 nan 0.000 0.432 168 E N -0.713 119.489 120.200 0.003 0.000 2.077 168 E HA -0.234 4.114 4.350 -0.004 0.000 0.193 168 E C 1.893 178.469 176.600 -0.041 0.000 0.989 168 E CA 1.466 57.853 56.400 -0.021 0.000 0.800 168 E CB -0.484 29.217 29.700 0.001 0.000 0.746 168 E HN 0.654 nan 8.360 nan 0.000 0.452 169 D N -0.758 119.588 120.400 -0.090 0.000 2.123 169 D HA -0.138 4.500 4.640 -0.004 0.000 0.196 169 D C 1.811 178.019 176.300 -0.154 0.000 0.992 169 D CA 1.526 55.427 54.000 -0.166 0.000 0.833 169 D CB -0.537 40.086 40.800 -0.296 0.000 0.954 169 D HN 0.474 nan 8.370 nan 0.000 0.455 170 Y N 0.880 121.162 120.300 -0.030 0.000 2.242 170 Y HA -0.107 4.441 4.550 -0.003 0.000 0.291 170 Y C 2.757 178.629 175.900 -0.047 0.000 1.137 170 Y CA 0.673 58.752 58.100 -0.036 0.000 1.181 170 Y CB -0.746 37.689 38.460 -0.041 0.000 0.989 170 Y HN -0.105 nan 8.280 nan 0.000 0.527 171 S N 0.123 115.871 115.700 0.079 0.000 2.359 171 S HA -0.231 4.237 4.470 -0.004 0.000 0.224 171 S C 2.008 176.611 174.600 0.005 0.000 1.035 171 S CA 1.683 59.889 58.200 0.010 0.000 1.018 171 S CB -0.189 62.987 63.200 -0.039 0.000 0.876 171 S HN 0.455 nan 8.310 nan 0.000 0.448 172 K N 0.710 121.107 120.400 -0.004 0.000 2.209 172 K HA 0.076 4.394 4.320 -0.004 0.000 0.204 172 K C 1.794 178.397 176.600 0.005 0.000 1.048 172 K CA 1.006 57.287 56.287 -0.009 0.000 0.940 172 K CB -0.215 32.271 32.500 -0.024 0.000 0.729 172 K HN 0.414 nan 8.250 nan 0.000 0.451 173 A N 1.266 124.103 122.820 0.028 0.000 2.302 173 A HA 0.024 4.342 4.320 -0.004 0.000 0.219 173 A C -0.107 177.510 177.584 0.056 0.000 1.243 173 A CA -0.065 52.002 52.037 0.050 0.000 0.856 173 A CB -0.172 18.885 19.000 0.094 0.000 0.893 173 A HN 0.359 nan 8.150 nan 0.000 0.491 174 N N -1.514 117.209 118.700 0.038 0.000 2.829 174 N HA -0.128 4.610 4.740 -0.004 0.000 0.250 174 N C -0.202 175.323 175.510 0.025 0.000 1.090 174 N CA 0.970 54.036 53.050 0.027 0.000 0.781 174 N CB -2.005 36.497 38.487 0.025 0.000 1.124 174 N HN 0.262 nan 8.380 nan 0.000 0.559 175 V N 0.772 120.707 119.914 0.035 0.000 2.585 175 V HA 0.276 4.394 4.120 -0.004 0.000 0.296 175 V C 1.849 177.930 176.094 -0.023 0.000 1.035 175 V CA 0.749 63.050 62.300 0.001 0.000 1.084 175 V CB 1.271 33.089 31.823 -0.008 0.000 0.953 175 V HN 0.433 nan 8.190 nan 0.000 0.483 176 A N 5.390 128.193 122.820 -0.029 0.000 1.855 176 A HA 0.300 4.618 4.320 -0.004 0.000 0.213 176 A C 0.861 178.400 177.584 -0.075 0.000 1.195 176 A CA 1.607 53.622 52.037 -0.036 0.000 0.610 176 A CB 0.026 19.030 19.000 0.007 0.000 0.837 176 A HN 1.230 nan 8.150 nan 0.000 0.444 177 V N -4.358 115.506 119.914 -0.084 0.000 3.181 177 V HA 0.773 4.891 4.120 -0.004 0.000 0.308 177 V C -0.683 175.316 176.094 -0.158 0.000 1.214 177 V CA -0.779 61.453 62.300 -0.114 0.000 1.053 177 V CB 1.408 33.183 31.823 -0.079 0.000 1.069 177 V HN 0.474 nan 8.190 nan 0.000 0.441 178 V N 2.205 122.009 119.914 -0.183 0.000 2.487 178 V HA 0.904 5.021 4.120 -0.004 0.000 0.298 178 V C -0.356 175.693 176.094 -0.075 0.000 1.028 178 V CA 0.345 62.523 62.300 -0.204 0.000 0.860 178 V CB 1.321 32.918 31.823 -0.378 0.000 0.991 178 V HN 1.362 nan 8.190 nan 0.000 0.427 179 E N 5.374 125.517 120.200 -0.095 0.000 2.419 179 E HA 0.479 4.827 4.350 -0.004 0.000 0.222 179 E C 0.481 177.154 176.600 0.121 0.000 0.826 179 E CA -0.480 55.914 56.400 -0.011 0.000 0.903 179 E CB 1.009 30.308 29.700 -0.667 0.000 1.838 179 E HN 0.452 nan 8.360 nan 0.000 0.403 180 M N -0.618 119.026 119.600 0.075 0.000 2.940 180 M HA 0.189 4.667 4.480 -0.004 0.000 0.248 180 M C 0.489 176.850 176.300 0.102 0.000 1.379 180 M CA 1.251 56.636 55.300 0.142 0.000 1.262 180 M CB 0.529 33.209 32.600 0.133 0.000 1.201 180 M HN 0.689 nan 8.290 nan 0.000 0.553 181 E N -0.852 119.422 120.200 0.123 0.000 2.789 181 E HA 0.096 4.444 4.350 -0.004 0.000 0.217 181 E C 1.007 177.720 176.600 0.189 0.000 0.970 181 E CA 0.001 56.506 56.400 0.175 0.000 1.201 181 E CB 0.086 29.930 29.700 0.239 0.000 1.069 181 E HN 0.250 nan 8.360 nan 0.000 0.499 182 V N 1.164 121.166 119.914 0.147 0.000 2.490 182 V HA -0.231 3.887 4.120 -0.004 0.000 0.250 182 V C 2.340 178.462 176.094 0.046 0.000 1.061 182 V CA 2.267 64.649 62.300 0.136 0.000 1.064 182 V CB -0.159 31.813 31.823 0.248 0.000 0.670 182 V HN 0.516 nan 8.190 nan 0.000 0.461 183 A N -0.841 122.000 122.820 0.034 0.000 1.933 183 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 183 A C 2.328 179.919 177.584 0.012 0.000 1.175 183 A CA 2.448 54.491 52.037 0.010 0.000 0.628 183 A CB -1.022 17.977 19.000 -0.001 0.000 0.814 183 A HN 0.550 nan 8.150 nan 0.000 0.444 184 T N 0.320 114.906 114.554 0.053 0.000 2.652 184 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 184 T C 1.847 176.554 174.700 0.012 0.000 1.039 184 T CA 1.646 63.795 62.100 0.083 0.000 1.153 184 T CB -0.487 68.507 68.868 0.209 0.000 0.863 184 T HN 0.332 nan 8.240 nan 0.000 0.428 185 L N 0.711 121.851 121.223 -0.138 0.000 2.012 185 L HA -0.021 4.317 4.340 -0.004 0.000 0.210 185 L C 2.391 179.118 176.870 -0.238 0.000 1.073 185 L CA 1.775 56.310 54.840 -0.508 0.000 0.748 185 L CB -0.716 40.852 42.059 -0.819 0.000 0.891 185 L HN 0.264 nan 8.230 nan 0.000 0.431 186 M N -1.894 117.635 119.600 -0.119 0.000 2.065 186 M HA -0.235 4.243 4.480 -0.004 0.000 0.259 186 M C 2.100 178.403 176.300 0.006 0.000 1.069 186 M CA 1.972 57.242 55.300 -0.050 0.000 1.110 186 M CB -0.462 32.127 32.600 -0.019 0.000 1.328 186 M HN 0.172 nan 8.290 nan 0.000 0.405 187 V N 0.145 120.078 119.914 0.031 0.000 2.295 187 V HA -0.306 3.812 4.120 -0.004 0.000 0.246 187 V C 2.356 178.465 176.094 0.026 0.000 1.049 187 V CA 1.976 64.334 62.300 0.096 0.000 1.024 187 V CB -0.586 31.264 31.823 0.045 0.000 0.648 187 V HN 0.549 nan 8.190 nan 0.000 0.447 188 M N 0.285 119.874 119.600 -0.019 0.000 2.108 188 M HA -0.125 4.353 4.480 -0.004 0.000 0.261 188 M C 2.072 178.359 176.300 -0.021 0.000 1.066 188 M CA 2.269 57.554 55.300 -0.025 0.000 1.107 188 M CB -0.632 31.969 32.600 0.001 0.000 1.356 188 M HN 0.425 nan 8.290 nan 0.000 0.406 189 G N -0.498 108.278 108.800 -0.039 0.000 2.491 189 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 189 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 189 G C 1.298 176.207 174.900 0.015 0.000 1.180 189 G CA 1.604 46.686 45.100 -0.030 0.000 0.774 189 G HN 0.485 nan 8.290 nan 0.000 0.562 190 T N 1.457 116.045 114.554 0.058 0.000 2.746 190 T HA -0.042 4.306 4.350 -0.004 0.000 0.267 190 T C 2.409 177.172 174.700 0.106 0.000 1.039 190 T CA 1.021 63.191 62.100 0.116 0.000 1.142 190 T CB -0.226 68.789 68.868 0.245 0.000 0.866 190 T HN 0.148 nan 8.240 nan 0.000 0.444 191 L N 0.153 121.410 121.223 0.057 0.000 2.141 191 L HA 0.003 4.341 4.340 -0.004 0.000 0.209 191 L C 2.408 179.276 176.870 -0.002 0.000 1.094 191 L CA 1.273 56.106 54.840 -0.010 0.000 0.763 191 L CB -0.351 41.650 42.059 -0.096 0.000 0.908 191 L HN 0.160 nan 8.230 nan 0.000 0.437 192 R N -0.146 120.355 120.500 0.003 0.000 2.432 192 R HA 0.124 4.462 4.340 -0.004 0.000 0.260 192 R C -0.120 176.186 176.300 0.010 0.000 0.935 192 R CA -0.177 55.924 56.100 0.002 0.000 1.080 192 R CB 0.410 30.708 30.300 -0.003 0.000 1.155 192 R HN 0.127 nan 8.270 nan 0.000 0.531 193 K N 0.624 121.036 120.400 0.020 0.000 3.150 193 K HA -0.136 4.182 4.320 -0.004 0.000 0.267 193 K C -0.866 175.744 176.600 0.017 0.000 1.028 193 K CA 0.382 56.683 56.287 0.024 0.000 0.753 193 K CB -1.509 31.007 32.500 0.027 0.000 1.288 193 K HN -0.007 nan 8.250 nan 0.000 0.473 194 V N 1.023 120.939 119.914 0.005 0.000 2.555 194 V HA 0.212 4.330 4.120 -0.004 0.000 0.302 194 V C 0.311 176.398 176.094 -0.013 0.000 1.038 194 V CA -0.837 61.456 62.300 -0.011 0.000 0.887 194 V CB 1.900 33.706 31.823 -0.027 0.000 0.991 194 V HN 0.154 nan 8.190 nan 0.000 0.434 195 K N 2.941 123.337 120.400 -0.006 0.000 2.276 195 K HA 0.552 4.870 4.320 -0.004 0.000 0.283 195 K C 0.138 176.721 176.600 -0.028 0.000 1.044 195 K CA -0.174 56.114 56.287 0.001 0.000 0.944 195 K CB 1.109 33.631 32.500 0.036 0.000 1.012 195 K HN 0.920 nan 8.250 nan 0.000 0.472 196 T N -1.152 113.383 114.554 -0.033 0.000 2.901 196 T HA 0.826 5.174 4.350 -0.004 0.000 0.293 196 T C -0.010 174.674 174.700 -0.027 0.000 1.084 196 T CA -0.885 61.179 62.100 -0.060 0.000 1.008 196 T CB 2.187 70.990 68.868 -0.108 0.000 1.170 196 T HN 0.642 nan 8.240 nan 0.000 0.509 197 G N -1.366 107.413 108.800 -0.036 0.000 2.608 197 G HA2 0.710 4.668 3.960 -0.004 0.000 0.291 197 G HA3 0.710 4.668 3.960 -0.004 0.000 0.291 197 G C -0.900 173.988 174.900 -0.020 0.000 1.425 197 G CA -0.426 44.677 45.100 0.005 0.000 0.787 197 G HN 1.209 nan 8.290 nan 0.000 0.484 198 G N -1.065 107.740 108.800 0.008 0.000 2.706 198 G HA2 0.682 4.639 3.960 -0.004 0.000 0.297 198 G HA3 0.682 4.639 3.960 -0.004 0.000 0.297 198 G C -1.748 173.019 174.900 -0.223 0.000 1.403 198 G CA -0.532 44.509 45.100 -0.098 0.000 0.954 198 G HN 1.079 nan 8.290 nan 0.000 0.500 199 I N 0.551 120.710 120.570 -0.685 0.000 2.607 199 I HA 0.768 4.936 4.170 -0.004 0.000 0.290 199 I C -1.762 173.847 176.117 -0.846 0.000 1.129 199 I CA -1.064 59.946 61.300 -0.484 0.000 1.042 199 I CB 1.626 39.473 38.000 -0.255 0.000 1.242 199 I HN 0.366 nan 8.210 nan 0.000 0.421 200 F N 7.013 126.981 119.950 0.030 0.000 2.588 200 F HA 0.546 5.071 4.527 -0.003 0.000 0.310 200 F C -0.491 175.330 175.800 0.035 0.000 1.082 200 F CA -0.631 57.386 58.000 0.028 0.000 0.929 200 F CB 2.030 41.053 39.000 0.037 0.000 1.254 200 F HN 0.214 nan 8.300 nan 0.000 0.455 201 I N 2.648 123.338 120.570 0.200 0.000 2.377 201 I HA 0.506 4.674 4.170 -0.004 0.000 0.293 201 I C -0.889 175.311 176.117 0.139 0.000 0.987 201 I CA -0.859 60.520 61.300 0.133 0.000 1.185 201 I CB 1.174 39.223 38.000 0.081 0.000 1.341 201 I HN 0.313 nan 8.210 nan 0.000 0.455 202 V N 7.538 127.511 119.914 0.099 0.000 2.485 202 V HA 0.017 4.135 4.120 -0.004 0.000 0.287 202 V C 0.578 176.723 176.094 0.085 0.000 1.022 202 V CA 0.167 62.513 62.300 0.076 0.000 1.067 202 V CB 0.574 32.403 31.823 0.008 0.000 0.967 202 V HN 0.890 nan 8.190 nan 0.000 0.479 203 D N 2.554 123.028 120.400 0.123 0.000 2.398 203 D HA 0.339 4.977 4.640 -0.004 0.000 0.210 203 D C 0.553 176.917 176.300 0.107 0.000 1.094 203 D CA 0.660 54.734 54.000 0.123 0.000 0.839 203 D CB 0.942 41.844 40.800 0.171 0.000 0.963 203 D HN 0.684 nan 8.370 nan 0.000 0.506 204 G N -1.472 107.382 108.800 0.089 0.000 2.368 204 G HA2 0.376 4.334 3.960 -0.004 0.000 0.293 204 G HA3 0.376 4.334 3.960 -0.004 0.000 0.293 204 G C -1.791 173.117 174.900 0.013 0.000 1.467 204 G CA -0.716 44.421 45.100 0.063 0.000 0.804 204 G HN 0.090 nan 8.290 nan 0.000 0.535 205 C N 2.486 121.772 119.300 -0.024 0.000 2.409 205 C HA 0.472 4.929 4.460 -0.004 0.000 0.297 205 C C -0.645 174.259 174.990 -0.145 0.000 1.083 205 C CA -1.022 57.936 59.018 -0.099 0.000 1.515 205 C CB 1.252 28.924 27.740 -0.115 0.000 1.869 205 C HN 0.612 nan 8.230 nan 0.000 0.413 206 P HA -0.099 nan 4.420 nan 0.000 0.218 206 P C 1.107 178.103 177.300 -0.507 0.000 1.149 206 P CA 1.340 64.343 63.100 -0.162 0.000 0.817 206 P CB 0.287 31.852 31.700 -0.226 0.000 0.785 207 L N -1.384 119.460 121.223 -0.631 0.000 2.554 207 L HA 0.040 4.377 4.340 -0.004 0.000 0.226 207 L C 2.560 178.716 176.870 -1.191 0.000 1.137 207 L CA 0.928 55.139 54.840 -1.048 0.000 0.863 207 L CB -0.843 40.880 42.059 -0.560 0.000 0.985 207 L HN -0.059 nan 8.230 nan 0.000 0.451 208 K N -0.459 119.500 120.400 -0.735 0.000 2.404 208 K HA 0.066 4.384 4.320 -0.004 0.000 0.194 208 K C 0.095 176.511 176.600 -0.305 0.000 1.023 208 K CA -0.062 55.936 56.287 -0.483 0.000 1.094 208 K CB -0.723 31.650 32.500 -0.211 0.000 0.841 208 K HN 0.405 nan 8.250 nan 0.000 0.523 218 L N 0.967 122.210 121.223 0.032 0.000 2.358 218 L HA 0.620 4.958 4.340 -0.004 0.000 0.268 218 L C 0.149 177.036 176.870 0.028 0.000 1.032 218 L CA -1.338 53.522 54.840 0.034 0.000 0.805 218 L CB 1.495 43.576 42.059 0.036 0.000 1.253 218 L HN 0.183 nan 8.230 nan 0.000 0.452 219 V N 2.810 122.741 119.914 0.029 0.000 2.446 219 V HA 0.018 4.136 4.120 -0.004 0.000 0.276 219 V C -1.385 174.723 176.094 0.022 0.000 1.030 219 V CA -0.782 61.533 62.300 0.025 0.000 1.033 219 V CB 0.670 32.510 31.823 0.028 0.000 0.993 219 V HN 0.688 nan 8.190 nan 0.000 0.477 220 P HA -0.204 nan 4.420 nan 0.000 0.216 220 P C 1.682 178.991 177.300 0.015 0.000 1.157 220 P CA 2.141 65.249 63.100 0.015 0.000 0.880 220 P CB 0.307 32.015 31.700 0.014 0.000 0.791 221 E N 0.143 120.353 120.200 0.017 0.000 2.072 221 E HA -0.200 4.148 4.350 -0.004 0.000 0.191 221 E C 2.033 178.644 176.600 0.019 0.000 0.985 221 E CA 1.645 58.055 56.400 0.018 0.000 0.801 221 E CB -1.475 28.237 29.700 0.019 0.000 0.750 221 E HN 0.138 nan 8.360 nan 0.000 0.452 222 K N -0.368 120.046 120.400 0.024 0.000 2.026 222 K HA -0.013 4.305 4.320 -0.004 0.000 0.208 222 K C 2.361 178.975 176.600 0.023 0.000 1.048 222 K CA 1.098 57.402 56.287 0.029 0.000 0.929 222 K CB -0.925 31.598 32.500 0.038 0.000 0.713 222 K HN 0.454 nan 8.250 nan 0.000 0.439 223 L N 1.827 123.062 121.223 0.020 0.000 2.042 223 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 223 L C 2.627 179.497 176.870 -0.000 0.000 1.076 223 L CA 2.805 57.652 54.840 0.012 0.000 0.749 223 L CB -1.157 40.908 42.059 0.011 0.000 0.893 223 L HN 0.462 nan 8.230 nan 0.000 0.432 224 E N -0.386 119.816 120.200 0.003 0.000 2.085 224 E HA -0.264 4.084 4.350 -0.004 0.000 0.194 224 E C 1.941 178.539 176.600 -0.005 0.000 0.994 224 E CA 1.539 57.938 56.400 -0.001 0.000 0.801 224 E CB -1.136 28.568 29.700 0.008 0.000 0.743 224 E HN 0.688 nan 8.360 nan 0.000 0.453 225 N N -0.038 118.664 118.700 0.002 0.000 2.069 225 N HA -0.128 4.610 4.740 -0.004 0.000 0.191 225 N C 1.910 177.412 175.510 -0.014 0.000 1.031 225 N CA 1.774 54.824 53.050 0.001 0.000 0.852 225 N CB -0.348 38.145 38.487 0.010 0.000 1.018 225 N HN 0.428 nan 8.380 nan 0.000 0.423 226 M N 0.860 120.452 119.600 -0.013 0.000 2.080 226 M HA -0.081 4.397 4.480 -0.004 0.000 0.260 226 M C 1.855 178.120 176.300 -0.060 0.000 1.068 226 M CA 1.256 56.537 55.300 -0.031 0.000 1.109 226 M CB -0.495 32.093 32.600 -0.020 0.000 1.342 226 M HN 0.065 nan 8.290 nan 0.000 0.405 227 I N 0.933 121.470 120.570 -0.056 0.000 2.226 227 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 227 I C 2.868 178.922 176.117 -0.105 0.000 1.100 227 I CA 1.919 63.172 61.300 -0.078 0.000 1.374 227 I CB -0.862 37.100 38.000 -0.063 0.000 1.057 227 I HN 0.343 nan 8.210 nan 0.000 0.413 228 K N 1.196 121.550 120.400 -0.076 0.000 2.057 228 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 228 K C 1.807 178.363 176.600 -0.073 0.000 1.049 228 K CA 1.775 58.017 56.287 -0.074 0.000 0.931 228 K CB -1.312 31.188 32.500 0.000 0.000 0.714 228 K HN 0.355 nan 8.250 nan 0.000 0.440 229 I N 1.078 121.612 120.570 -0.060 0.000 2.163 229 I HA -0.284 3.883 4.170 -0.004 0.000 0.243 229 I C 2.709 178.764 176.117 -0.103 0.000 1.085 229 I CA 1.649 62.910 61.300 -0.064 0.000 1.347 229 I CB -0.228 37.734 38.000 -0.063 0.000 1.044 229 I HN 0.295 nan 8.210 nan 0.000 0.408 230 S N 0.941 116.563 115.700 -0.130 0.000 2.359 230 S HA -0.150 4.318 4.470 -0.004 0.000 0.224 230 S C 1.996 176.461 174.600 -0.225 0.000 1.035 230 S CA 1.360 59.459 58.200 -0.168 0.000 1.018 230 S CB -0.441 62.665 63.200 -0.156 0.000 0.876 230 S HN 0.324 nan 8.310 nan 0.000 0.448 231 L N 1.339 122.414 121.223 -0.245 0.000 2.027 231 L HA -0.116 4.222 4.340 -0.004 0.000 0.206 231 L C 3.211 179.957 176.870 -0.207 0.000 1.074 231 L CA 1.747 56.378 54.840 -0.348 0.000 0.745 231 L CB -1.189 40.425 42.059 -0.742 0.000 0.898 231 L HN 0.469 nan 8.230 nan 0.000 0.433 232 E N -0.021 120.147 120.200 -0.053 0.000 2.077 232 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 232 E C 2.105 178.723 176.600 0.029 0.000 0.989 232 E CA 2.077 58.574 56.400 0.162 0.000 0.800 232 E CB -1.409 28.375 29.700 0.140 0.000 0.746 232 E HN 0.511 nan 8.360 nan 0.000 0.452 233 T N -0.120 114.393 114.554 -0.068 0.000 2.708 233 T HA -0.172 4.176 4.350 -0.004 0.000 0.266 233 T C 2.199 176.806 174.700 -0.155 0.000 1.037 233 T CA 1.327 63.370 62.100 -0.096 0.000 1.146 233 T CB -0.714 68.085 68.868 -0.115 0.000 0.865 233 T HN 0.644 nan 8.240 nan 0.000 0.435 234 C N 1.610 120.716 119.300 -0.323 0.000 2.413 234 C HA 0.016 4.474 4.460 -0.004 0.000 0.276 234 C C 3.222 177.988 174.990 -0.373 0.000 1.248 234 C CA 0.420 59.095 59.018 -0.572 0.000 1.742 234 C CB -1.456 25.457 27.740 -1.378 0.000 2.017 234 C HN 0.666 nan 8.230 nan 0.000 0.481 235 A N 0.600 123.334 122.820 -0.142 0.000 1.883 235 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 235 A C 2.257 179.901 177.584 0.100 0.000 1.186 235 A CA 1.576 53.718 52.037 0.176 0.000 0.624 235 A CB -0.553 18.660 19.000 0.354 0.000 0.822 235 A HN 0.673 nan 8.150 nan 0.000 0.444 236 R N -0.678 119.851 120.500 0.049 0.000 2.081 236 R HA -0.053 4.284 4.340 -0.004 0.000 0.235 236 R C 2.091 178.411 176.300 0.033 0.000 1.131 236 R CA 1.492 57.612 56.100 0.034 0.000 0.960 236 R CB -0.563 29.744 30.300 0.012 0.000 0.856 236 R HN 0.523 nan 8.270 nan 0.000 0.436 237 L N 0.157 121.397 121.223 0.030 0.000 2.093 237 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 237 L C 2.705 179.691 176.870 0.193 0.000 1.085 237 L CA 0.968 55.861 54.840 0.087 0.000 0.755 237 L CB -0.575 41.531 42.059 0.079 0.000 0.904 237 L HN 0.207 nan 8.230 nan 0.000 0.435 238 A N 0.270 123.190 122.820 0.166 0.000 1.940 238 A HA -0.237 4.081 4.320 -0.004 0.000 0.219 238 A C 2.305 180.015 177.584 0.210 0.000 1.176 238 A CA 1.681 53.862 52.037 0.239 0.000 0.631 238 A CB -0.377 18.766 19.000 0.238 0.000 0.814 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 K N -0.313 120.159 120.400 0.121 0.000 2.152 239 K HA -0.127 4.190 4.320 -0.004 0.000 0.206 239 K C 1.976 178.576 176.600 -0.000 0.000 1.048 239 K CA 1.476 57.801 56.287 0.063 0.000 0.933 239 K CB -0.138 32.383 32.500 0.035 0.000 0.721 239 K HN 0.341 nan 8.250 nan 0.000 0.447 240 K N -0.091 120.262 120.400 -0.079 0.000 2.360 240 K HA -0.057 4.261 4.320 -0.004 0.000 0.201 240 K C 0.588 176.893 176.600 -0.493 0.000 1.046 240 K CA 1.111 57.199 56.287 -0.331 0.000 0.945 240 K CB -0.440 31.740 32.500 -0.532 0.000 0.750 240 K HN 0.261 nan 8.250 nan 0.000 0.464 241 Y N 0.000 120.315 120.300 0.025 0.000 2.660 241 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 241 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 241 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758