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 2x1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLHILCQGTP FEIGYEHGSA AKAVIARSID FAVDLIRGKT KKTDEELKQV DATA SEQUENCE LSQLGRVIEE RWPKYYEEIR GIAKGAERDV SEIVMLNTRT EFAYGLKAAR DATA SEQUENCE DXXTTAYCQL PNGALQGQNW DFFSATKENL IRLTIRQAGL PTIKFITEAG DATA SEQUENCE IIGKVGFNSA GVAVNYNALH LQGLRPTGVP SHIALRIALE STSPSQAYDR DATA SEQUENCE IVEQGGMAAS AFIMVGNGHE AFGLEFSPTS IRKQVLDANG RMVHTNHCLL DATA SEQUENCE QHGKNEKELD PLPDSWNRHQ RMEFLLDGFD GTKQAFAQLW ADEDNYPFSI DATA SEQUENCE CRAYEEGKSR GATLFNIIYD HARREATVRL GRPTNPDEMF VMRFDEEDER DATA SEQUENCE SALNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.183 176.300 -0.194 0.000 1.140 1 M CA 0.000 55.196 55.300 -0.173 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.146 0.000 1.302 2 L N 4.424 125.570 121.223 -0.129 0.000 2.628 2 L HA 0.159 4.500 4.340 0.002 0.000 0.274 2 L C -0.958 175.847 176.870 -0.108 0.000 1.209 2 L CA 1.332 56.105 54.840 -0.111 0.000 0.930 2 L CB -0.129 41.873 42.059 -0.095 0.000 1.183 2 L HN 0.647 nan 8.230 nan 0.000 0.492 3 H N 6.251 125.184 119.070 -0.227 0.000 2.800 3 H HA 0.451 5.008 4.556 0.002 0.000 0.322 3 H C -1.169 174.043 175.328 -0.194 0.000 0.979 3 H CA -1.015 54.884 56.048 -0.248 0.000 1.277 3 H CB 0.897 30.489 29.762 -0.283 0.000 1.484 3 H HN 0.649 nan 8.280 nan 0.000 0.512 4 I N 6.079 126.516 120.570 -0.221 0.000 2.362 4 I HA 0.097 4.268 4.170 0.002 0.000 0.289 4 I C -0.593 175.360 176.117 -0.274 0.000 0.994 4 I CA -0.950 60.187 61.300 -0.270 0.000 1.158 4 I CB 1.849 39.738 38.000 -0.185 0.000 1.315 4 I HN 0.403 nan 8.210 nan 0.000 0.451 5 L N 7.830 128.879 121.223 -0.290 0.000 2.278 5 L HA 0.426 4.767 4.340 0.002 0.000 0.287 5 L C -0.756 176.069 176.870 -0.075 0.000 1.072 5 L CA 0.252 54.991 54.840 -0.168 0.000 0.819 5 L CB 0.411 42.365 42.059 -0.174 0.000 1.176 5 L HN 0.654 nan 8.230 nan 0.000 0.435 6 C N 5.681 124.966 119.300 -0.024 0.000 2.345 6 C HA 0.762 5.223 4.460 0.002 0.000 0.323 6 C C -0.307 174.708 174.990 0.042 0.000 1.276 6 C CA -0.687 58.342 59.018 0.017 0.000 1.543 6 C CB 0.852 28.613 27.740 0.034 0.000 2.211 6 C HN 0.858 nan 8.230 nan 0.000 0.493 7 Q N 2.813 122.641 119.800 0.046 0.000 2.462 7 Q HA 0.746 5.087 4.340 0.002 0.000 0.285 7 Q C -0.160 175.875 176.000 0.057 0.000 1.035 7 Q CA -0.143 55.691 55.803 0.051 0.000 0.799 7 Q CB 2.071 30.831 28.738 0.038 0.000 1.452 7 Q HN 1.218 nan 8.270 nan 0.000 0.404 8 G N 0.951 109.785 108.800 0.058 0.000 2.408 8 G HA2 -0.119 3.842 3.960 0.002 0.000 0.204 8 G HA3 -0.119 3.842 3.960 0.002 0.000 0.204 8 G C -0.282 174.661 174.900 0.073 0.000 1.186 8 G CA -0.264 44.872 45.100 0.059 0.000 1.139 8 G HN 1.337 nan 8.290 nan 0.000 0.563 9 T N -0.084 114.521 114.554 0.085 0.000 2.813 9 T HA 0.528 4.879 4.350 0.002 0.000 0.297 9 T C -0.983 173.795 174.700 0.131 0.000 1.036 9 T CA -0.028 62.133 62.100 0.102 0.000 1.044 9 T CB 1.466 70.400 68.868 0.111 0.000 0.993 9 T HN 0.299 nan 8.240 nan 0.000 0.535 10 P HA -0.056 nan 4.420 nan 0.000 0.216 10 P C 1.219 178.617 177.300 0.163 0.000 1.153 10 P CA 0.823 64.014 63.100 0.153 0.000 0.858 10 P CB -0.142 31.652 31.700 0.157 0.000 0.789 11 F N 0.819 120.806 119.950 0.061 0.000 2.102 11 F HA -0.187 4.341 4.527 0.002 0.000 0.298 11 F C 2.058 177.909 175.800 0.085 0.000 1.105 11 F CA 1.655 59.690 58.000 0.057 0.000 1.239 11 F CB -0.451 38.567 39.000 0.030 0.000 0.991 11 F HN -0.084 nan 8.300 nan 0.000 0.474 12 E N 0.349 120.697 120.200 0.247 0.000 2.077 12 E HA -0.217 4.134 4.350 0.002 0.000 0.193 12 E C 2.302 178.963 176.600 0.102 0.000 0.989 12 E CA 1.638 58.136 56.400 0.163 0.000 0.800 12 E CB -0.262 29.520 29.700 0.136 0.000 0.746 12 E HN 0.484 nan 8.360 nan 0.000 0.452 13 I N 0.843 121.467 120.570 0.090 0.000 2.127 13 I HA -0.242 3.929 4.170 0.002 0.000 0.241 13 I C 2.553 178.708 176.117 0.063 0.000 1.075 13 I CA 1.436 62.786 61.300 0.083 0.000 1.334 13 I CB -0.548 37.513 38.000 0.102 0.000 1.040 13 I HN 0.184 nan 8.210 nan 0.000 0.405 14 G N -0.569 108.228 108.800 -0.005 0.000 2.418 14 G HA2 -0.328 3.633 3.960 0.002 0.000 0.217 14 G HA3 -0.328 3.633 3.960 0.002 0.000 0.217 14 G C 1.654 176.460 174.900 -0.157 0.000 1.158 14 G CA 0.719 45.761 45.100 -0.095 0.000 0.771 14 G HN 0.371 nan 8.290 nan 0.000 0.545 15 Y N 1.312 121.416 120.300 -0.326 0.000 2.181 15 Y HA -0.127 4.424 4.550 0.002 0.000 0.288 15 Y C 2.788 178.618 175.900 -0.117 0.000 1.146 15 Y CA 2.122 60.056 58.100 -0.276 0.000 1.164 15 Y CB -0.031 38.273 38.460 -0.260 0.000 0.982 15 Y HN 0.306 nan 8.280 nan 0.000 0.515 16 E N -0.661 119.599 120.200 0.100 0.000 2.077 16 E HA -0.263 4.088 4.350 0.002 0.000 0.193 16 E C 2.199 178.798 176.600 -0.002 0.000 0.989 16 E CA 1.974 58.407 56.400 0.055 0.000 0.800 16 E CB -0.672 29.069 29.700 0.068 0.000 0.746 16 E HN 0.734 nan 8.360 nan 0.000 0.452 17 H N -1.347 117.655 119.070 -0.113 0.000 2.293 17 H HA -0.082 4.475 4.556 0.002 0.000 0.300 17 H C 1.939 177.164 175.328 -0.171 0.000 1.082 17 H CA 1.272 57.242 56.048 -0.130 0.000 1.308 17 H CB -0.237 29.463 29.762 -0.103 0.000 1.375 17 H HN 0.300 nan 8.280 nan 0.000 0.495 18 G N -0.238 108.430 108.800 -0.221 0.000 2.418 18 G HA2 -0.309 3.652 3.960 0.002 0.000 0.217 18 G HA3 -0.309 3.652 3.960 0.002 0.000 0.217 18 G C 1.976 176.703 174.900 -0.289 0.000 1.158 18 G CA 1.067 45.969 45.100 -0.330 0.000 0.771 18 G HN 0.584 nan 8.290 nan 0.000 0.545 19 S N 1.188 116.664 115.700 -0.373 0.000 2.357 19 S HA 0.201 4.672 4.470 0.002 0.000 0.221 19 S C 2.587 177.092 174.600 -0.158 0.000 1.031 19 S CA 1.372 59.378 58.200 -0.322 0.000 0.982 19 S CB -0.489 62.458 63.200 -0.421 0.000 0.853 19 S HN 0.539 nan 8.310 nan 0.000 0.458 20 A N 1.346 124.100 122.820 -0.110 0.000 2.014 20 A HA 0.587 4.908 4.320 0.002 0.000 0.218 20 A C 2.064 179.612 177.584 -0.059 0.000 1.163 20 A CA 1.112 53.105 52.037 -0.073 0.000 0.652 20 A CB -0.745 18.214 19.000 -0.067 0.000 0.808 20 A HN 0.886 nan 8.150 nan 0.000 0.449 21 A N -0.841 121.953 122.820 -0.042 0.000 2.500 21 A HA 0.331 4.652 4.320 0.002 0.000 0.267 21 A C 1.540 179.096 177.584 -0.046 0.000 1.290 21 A CA 0.563 52.587 52.037 -0.022 0.000 0.928 21 A CB -0.305 18.730 19.000 0.058 0.000 1.066 21 A HN 0.473 nan 8.150 nan 0.000 0.516 22 K N 0.563 120.918 120.400 -0.076 0.000 2.034 22 K HA -0.231 4.090 4.320 0.002 0.000 0.214 22 K C 1.988 178.554 176.600 -0.056 0.000 1.051 22 K CA 1.865 58.101 56.287 -0.085 0.000 0.931 22 K CB -0.283 32.162 32.500 -0.092 0.000 0.715 22 K HN 0.415 nan 8.250 nan 0.000 0.446 23 A N 0.341 123.136 122.820 -0.042 0.000 1.930 23 A HA -0.079 4.242 4.320 0.002 0.000 0.217 23 A C 2.199 179.772 177.584 -0.018 0.000 1.175 23 A CA 1.636 53.657 52.037 -0.027 0.000 0.627 23 A CB -0.425 18.561 19.000 -0.023 0.000 0.815 23 A HN 0.209 nan 8.150 nan 0.000 0.443 24 V N -0.054 119.848 119.914 -0.020 0.000 2.453 24 V HA -0.208 3.913 4.120 0.002 0.000 0.247 24 V C 2.339 178.431 176.094 -0.003 0.000 1.048 24 V CA 1.733 64.027 62.300 -0.010 0.000 1.049 24 V CB -0.724 31.090 31.823 -0.014 0.000 0.672 24 V HN 0.547 nan 8.190 nan 0.000 0.457 25 I N 0.771 121.331 120.570 -0.017 0.000 2.315 25 I HA -0.208 3.963 4.170 0.002 0.000 0.248 25 I C 2.695 178.805 176.117 -0.011 0.000 1.117 25 I CA 1.349 62.634 61.300 -0.025 0.000 1.404 25 I CB -0.516 37.438 38.000 -0.075 0.000 1.071 25 I HN 0.277 nan 8.210 nan 0.000 0.419 26 A N 0.893 123.705 122.820 -0.013 0.000 1.908 26 A HA -0.230 4.091 4.320 0.002 0.000 0.218 26 A C 2.395 179.995 177.584 0.026 0.000 1.181 26 A CA 1.598 53.635 52.037 0.001 0.000 0.627 26 A CB -0.558 18.439 19.000 -0.006 0.000 0.818 26 A HN 0.333 nan 8.150 nan 0.000 0.445 27 R N -0.555 119.964 120.500 0.031 0.000 2.075 27 R HA -0.055 4.286 4.340 0.002 0.000 0.232 27 R C 2.538 178.900 176.300 0.104 0.000 1.126 27 R CA 1.422 57.557 56.100 0.059 0.000 0.963 27 R CB -0.450 29.876 30.300 0.042 0.000 0.858 27 R HN 0.500 nan 8.270 nan 0.000 0.435 28 S N 1.148 116.898 115.700 0.084 0.000 2.370 28 S HA -0.127 4.344 4.470 0.002 0.000 0.226 28 S C 1.988 176.687 174.600 0.165 0.000 1.033 28 S CA 1.214 59.488 58.200 0.124 0.000 1.011 28 S CB -0.180 63.061 63.200 0.069 0.000 0.852 28 S HN 0.202 nan 8.310 nan 0.000 0.457 29 I N 1.513 122.141 120.570 0.096 0.000 2.202 29 I HA -0.191 3.980 4.170 0.002 0.000 0.242 29 I C 2.086 178.258 176.117 0.091 0.000 1.091 29 I CA 1.175 62.523 61.300 0.080 0.000 1.368 29 I CB -0.443 37.579 38.000 0.036 0.000 1.058 29 I HN 0.140 nan 8.210 nan 0.000 0.410 30 D N 0.615 121.067 120.400 0.087 0.000 2.133 30 D HA -0.245 4.396 4.640 0.002 0.000 0.195 30 D C 1.920 178.271 176.300 0.085 0.000 0.997 30 D CA 1.406 55.448 54.000 0.071 0.000 0.840 30 D CB -0.414 40.425 40.800 0.065 0.000 0.947 30 D HN 0.286 nan 8.370 nan 0.000 0.452 31 F N 1.293 121.255 119.950 0.020 0.000 2.102 31 F HA -0.137 4.391 4.527 0.002 0.000 0.298 31 F C 2.179 177.999 175.800 0.032 0.000 1.105 31 F CA 1.677 59.688 58.000 0.019 0.000 1.239 31 F CB -0.208 38.824 39.000 0.054 0.000 0.991 31 F HN -0.052 nan 8.300 nan 0.000 0.474 32 A N -0.209 122.691 122.820 0.133 0.000 1.898 32 A HA -0.088 4.233 4.320 0.002 0.000 0.216 32 A C 2.274 179.841 177.584 -0.028 0.000 1.181 32 A CA 1.751 53.832 52.037 0.074 0.000 0.620 32 A CB -1.345 17.768 19.000 0.188 0.000 0.819 32 A HN 0.277 nan 8.150 nan 0.000 0.442 33 V N 0.691 120.602 119.914 -0.005 0.000 2.343 33 V HA -0.258 3.863 4.120 0.002 0.000 0.247 33 V C 2.198 178.240 176.094 -0.086 0.000 1.051 33 V CA 2.347 64.642 62.300 -0.008 0.000 1.036 33 V CB -0.845 30.986 31.823 0.014 0.000 0.654 33 V HN 0.487 nan 8.190 nan 0.000 0.451 34 D N -0.168 120.134 120.400 -0.163 0.000 2.104 34 D HA -0.168 4.473 4.640 0.002 0.000 0.194 34 D C 1.960 178.083 176.300 -0.294 0.000 0.994 34 D CA 1.282 55.146 54.000 -0.227 0.000 0.830 34 D CB -0.409 40.221 40.800 -0.283 0.000 0.959 34 D HN 0.334 nan 8.370 nan 0.000 0.452 35 L N 0.639 121.598 121.223 -0.440 0.000 1.989 35 L HA -0.175 4.166 4.340 0.002 0.000 0.211 35 L C 2.060 178.822 176.870 -0.181 0.000 1.071 35 L CA 1.430 56.041 54.840 -0.381 0.000 0.749 35 L CB -0.429 41.381 42.059 -0.415 0.000 0.890 35 L HN -0.015 nan 8.230 nan 0.000 0.431 36 I N -0.288 120.208 120.570 -0.123 0.000 2.226 36 I HA -0.270 3.901 4.170 0.002 0.000 0.245 36 I C 2.707 178.749 176.117 -0.125 0.000 1.100 36 I CA 1.420 62.651 61.300 -0.114 0.000 1.374 36 I CB -1.238 36.734 38.000 -0.047 0.000 1.057 36 I HN 0.362 nan 8.210 nan 0.000 0.413 37 R N 0.224 120.665 120.500 -0.098 0.000 2.152 37 R HA -0.096 4.245 4.340 0.002 0.000 0.232 37 R C 2.221 178.473 176.300 -0.081 0.000 1.117 37 R CA 1.161 57.214 56.100 -0.079 0.000 0.981 37 R CB -0.523 29.739 30.300 -0.063 0.000 0.870 37 R HN 0.451 nan 8.270 nan 0.000 0.451 38 G N 0.606 109.347 108.800 -0.099 0.000 2.650 38 G HA2 -0.150 3.811 3.960 0.002 0.000 0.214 38 G HA3 -0.150 3.811 3.960 0.002 0.000 0.214 38 G C 1.182 176.046 174.900 -0.060 0.000 1.136 38 G CA 0.203 45.252 45.100 -0.084 0.000 0.789 38 G HN 0.113 nan 8.290 nan 0.000 0.536 39 K N -0.157 120.203 120.400 -0.067 0.000 2.374 39 K HA 0.140 4.461 4.320 0.002 0.000 0.196 39 K C 0.323 176.891 176.600 -0.054 0.000 1.023 39 K CA 0.203 56.461 56.287 -0.048 0.000 1.103 39 K CB 0.694 33.161 32.500 -0.055 0.000 0.848 39 K HN 0.214 nan 8.250 nan 0.000 0.528 40 T N -0.376 114.141 114.554 -0.061 0.000 2.853 40 T HA 0.271 4.622 4.350 0.002 0.000 0.311 40 T C -0.339 174.338 174.700 -0.038 0.000 1.307 40 T CA -0.584 61.483 62.100 -0.055 0.000 1.019 40 T CB 1.366 70.181 68.868 -0.088 0.000 1.264 40 T HN -0.211 nan 8.240 nan 0.000 0.497 41 K N 1.318 121.703 120.400 -0.025 0.000 2.358 41 K HA 0.216 4.537 4.320 0.002 0.000 0.197 41 K C 0.367 176.961 176.600 -0.009 0.000 1.025 41 K CA -0.042 56.236 56.287 -0.015 0.000 1.104 41 K CB 0.349 32.844 32.500 -0.008 0.000 0.855 41 K HN 0.447 nan 8.250 nan 0.000 0.531 42 K N 2.132 122.525 120.400 -0.012 0.000 2.414 42 K HA 0.007 4.328 4.320 0.002 0.000 0.272 42 K C 0.581 177.186 176.600 0.007 0.000 0.993 42 K CA 0.219 56.507 56.287 0.001 0.000 0.964 42 K CB 0.391 32.893 32.500 0.003 0.000 0.925 42 K HN 0.091 nan 8.250 nan 0.000 0.487 43 T N -0.927 113.638 114.554 0.019 0.000 2.860 43 T HA 0.029 4.380 4.350 0.002 0.000 0.299 43 T C 0.687 175.409 174.700 0.036 0.000 1.045 43 T CA -0.822 61.292 62.100 0.023 0.000 1.071 43 T CB 0.706 69.588 68.868 0.024 0.000 0.985 43 T HN 0.399 nan 8.240 nan 0.000 0.537 44 D N 0.965 121.387 120.400 0.036 0.000 2.117 44 D HA -0.077 4.564 4.640 0.002 0.000 0.197 44 D C 1.981 178.317 176.300 0.061 0.000 0.987 44 D CA 1.278 55.308 54.000 0.050 0.000 0.829 44 D CB -0.158 40.665 40.800 0.038 0.000 0.961 44 D HN 0.706 nan 8.370 nan 0.000 0.460 45 E N 0.716 120.945 120.200 0.047 0.000 2.077 45 E HA -0.166 4.185 4.350 0.002 0.000 0.193 45 E C 1.904 178.538 176.600 0.058 0.000 0.989 45 E CA 0.872 57.300 56.400 0.046 0.000 0.800 45 E CB -0.217 29.504 29.700 0.035 0.000 0.746 45 E HN 0.458 nan 8.360 nan 0.000 0.452 46 E N 0.433 120.670 120.200 0.060 0.000 2.077 46 E HA -0.180 4.171 4.350 0.002 0.000 0.193 46 E C 1.940 178.606 176.600 0.110 0.000 0.989 46 E CA 0.851 57.294 56.400 0.072 0.000 0.800 46 E CB -0.103 29.633 29.700 0.060 0.000 0.746 46 E HN 0.220 nan 8.360 nan 0.000 0.452 47 L N 0.542 121.847 121.223 0.136 0.000 2.042 47 L HA -0.201 4.140 4.340 0.002 0.000 0.210 47 L C 2.645 179.639 176.870 0.206 0.000 1.076 47 L CA 1.455 56.446 54.840 0.251 0.000 0.749 47 L CB -0.341 41.880 42.059 0.270 0.000 0.893 47 L HN 0.047 nan 8.230 nan 0.000 0.432 48 K N -0.583 119.889 120.400 0.120 0.000 2.103 48 K HA -0.191 4.130 4.320 0.002 0.000 0.207 48 K C 2.290 178.920 176.600 0.050 0.000 1.048 48 K CA 1.135 57.462 56.287 0.067 0.000 0.930 48 K CB -0.039 32.492 32.500 0.052 0.000 0.716 48 K HN 0.225 nan 8.250 nan 0.000 0.444 49 Q N 0.163 120.001 119.800 0.063 0.000 2.119 49 Q HA -0.085 4.256 4.340 0.002 0.000 0.201 49 Q C 2.231 178.266 176.000 0.057 0.000 0.972 49 Q CA 1.006 56.841 55.803 0.053 0.000 0.847 49 Q CB -0.323 28.447 28.738 0.053 0.000 0.903 49 Q HN 0.150 nan 8.270 nan 0.000 0.433 50 V N 1.265 121.235 119.914 0.094 0.000 2.295 50 V HA -0.248 3.873 4.120 0.002 0.000 0.246 50 V C 2.419 178.513 176.094 -0.001 0.000 1.049 50 V CA 1.443 63.809 62.300 0.109 0.000 1.024 50 V CB -0.690 31.301 31.823 0.281 0.000 0.648 50 V HN 0.253 nan 8.190 nan 0.000 0.447 51 L N -0.182 120.987 121.223 -0.090 0.000 2.083 51 L HA -0.167 4.174 4.340 0.002 0.000 0.209 51 L C 2.629 179.465 176.870 -0.058 0.000 1.083 51 L CA 1.551 56.281 54.840 -0.183 0.000 0.752 51 L CB -0.626 41.300 42.059 -0.220 0.000 0.899 51 L HN 0.305 nan 8.230 nan 0.000 0.433 52 S N -0.618 115.076 115.700 -0.010 0.000 2.356 52 S HA -0.243 4.228 4.470 0.002 0.000 0.223 52 S C 1.931 176.538 174.600 0.013 0.000 1.032 52 S CA 1.277 59.487 58.200 0.017 0.000 1.005 52 S CB -0.242 62.972 63.200 0.024 0.000 0.867 52 S HN 0.448 nan 8.310 nan 0.000 0.449 53 Q N 0.557 120.365 119.800 0.014 0.000 2.061 53 Q HA -0.103 4.238 4.340 0.002 0.000 0.204 53 Q C 2.277 178.287 176.000 0.017 0.000 0.984 53 Q CA 1.307 57.120 55.803 0.017 0.000 0.846 53 Q CB -0.440 28.318 28.738 0.034 0.000 0.902 53 Q HN 0.465 nan 8.270 nan 0.000 0.421 54 L N -0.229 121.004 121.223 0.018 0.000 2.042 54 L HA -0.162 4.179 4.340 0.002 0.000 0.210 54 L C 2.428 179.331 176.870 0.056 0.000 1.076 54 L CA 1.167 56.029 54.840 0.037 0.000 0.749 54 L CB -0.858 41.199 42.059 -0.004 0.000 0.893 54 L HN 0.372 nan 8.230 nan 0.000 0.432 55 G N -0.277 108.552 108.800 0.050 0.000 2.440 55 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 55 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 55 G C 1.725 176.578 174.900 -0.078 0.000 1.154 55 G CA 0.678 45.839 45.100 0.100 0.000 0.767 55 G HN 0.277 nan 8.290 nan 0.000 0.552 56 R N -0.408 120.043 120.500 -0.082 0.000 2.096 56 R HA 0.023 4.364 4.340 0.002 0.000 0.235 56 R C 2.702 178.915 176.300 -0.145 0.000 1.127 56 R CA 0.940 56.950 56.100 -0.149 0.000 0.968 56 R CB -0.451 29.800 30.300 -0.082 0.000 0.861 56 R HN 0.294 nan 8.270 nan 0.000 0.440 57 V N 1.059 120.938 119.914 -0.058 0.000 2.295 57 V HA -0.260 3.861 4.120 0.002 0.000 0.246 57 V C 2.135 178.213 176.094 -0.028 0.000 1.049 57 V CA 1.881 64.159 62.300 -0.036 0.000 1.024 57 V CB -0.370 31.494 31.823 0.069 0.000 0.648 57 V HN 0.282 nan 8.190 nan 0.000 0.447 58 I N -0.140 120.504 120.570 0.123 0.000 2.315 58 I HA -0.238 3.933 4.170 0.002 0.000 0.248 58 I C 2.585 178.753 176.117 0.084 0.000 1.117 58 I CA 1.790 63.303 61.300 0.354 0.000 1.404 58 I CB -0.377 37.892 38.000 0.448 0.000 1.071 58 I HN 0.418 nan 8.210 nan 0.000 0.419 59 E N 1.292 121.282 120.200 -0.350 0.000 2.077 59 E HA -0.252 4.099 4.350 0.002 0.000 0.193 59 E C 1.985 178.428 176.600 -0.263 0.000 0.989 59 E CA 1.456 57.503 56.400 -0.588 0.000 0.800 59 E CB 0.093 29.155 29.700 -1.063 0.000 0.746 59 E HN 0.526 nan 8.360 nan 0.000 0.452 60 E N -0.181 119.866 120.200 -0.255 0.000 2.046 60 E HA -0.103 4.248 4.350 0.002 0.000 0.190 60 E C 2.350 178.759 176.600 -0.319 0.000 0.982 60 E CA 0.671 56.929 56.400 -0.236 0.000 0.800 60 E CB 0.052 29.623 29.700 -0.215 0.000 0.756 60 E HN 0.183 nan 8.360 nan 0.000 0.449 61 R N -0.358 119.839 120.500 -0.503 0.000 2.100 61 R HA 0.021 4.362 4.340 0.002 0.000 0.220 61 R C 0.512 176.187 176.300 -1.042 0.000 1.091 61 R CA 0.649 56.163 56.100 -0.977 0.000 0.986 61 R CB 0.357 29.594 30.300 -1.772 0.000 0.888 61 R HN 0.229 nan 8.270 nan 0.000 0.444 62 W N 0.852 122.145 121.300 -0.012 0.000 1.890 62 W HA 0.308 4.969 4.660 0.002 0.000 0.293 62 W C -2.397 174.109 176.519 -0.022 0.000 0.895 62 W CA -2.219 55.099 57.345 -0.046 0.000 1.968 62 W CB 0.634 30.144 29.460 0.084 0.000 2.198 62 W HN -0.053 nan 8.180 nan 0.000 0.401 63 P HA -0.220 nan 4.420 nan 0.000 0.217 63 P C 1.588 178.976 177.300 0.146 0.000 1.151 63 P CA 2.328 65.489 63.100 0.101 0.000 0.849 63 P CB 0.426 32.137 31.700 0.019 0.000 0.787 64 K N -2.028 118.387 120.400 0.026 0.000 2.097 64 K HA -0.125 4.196 4.320 0.002 0.000 0.205 64 K C 2.153 178.842 176.600 0.149 0.000 1.050 64 K CA 1.207 57.506 56.287 0.020 0.000 0.938 64 K CB -0.420 32.013 32.500 -0.113 0.000 0.718 64 K HN 0.171 nan 8.250 nan 0.000 0.442 65 Y N -0.812 119.612 120.300 0.207 0.000 2.263 65 Y HA -0.160 4.391 4.550 0.002 0.000 0.292 65 Y C 2.171 178.186 175.900 0.191 0.000 1.130 65 Y CA 0.177 58.378 58.100 0.168 0.000 1.179 65 Y CB -0.929 37.619 38.460 0.148 0.000 0.998 65 Y HN 0.087 nan 8.280 nan 0.000 0.532 66 Y N 1.439 121.903 120.300 0.273 0.000 2.181 66 Y HA -0.209 4.342 4.550 0.002 0.000 0.288 66 Y C 2.185 178.182 175.900 0.163 0.000 1.146 66 Y CA 1.713 59.927 58.100 0.189 0.000 1.164 66 Y CB -0.077 38.478 38.460 0.158 0.000 0.982 66 Y HN 0.004 nan 8.280 nan 0.000 0.515 67 E N 0.325 120.644 120.200 0.198 0.000 2.077 67 E HA -0.259 4.092 4.350 0.002 0.000 0.193 67 E C 2.131 178.796 176.600 0.109 0.000 0.989 67 E CA 1.495 57.996 56.400 0.169 0.000 0.800 67 E CB -0.392 29.440 29.700 0.220 0.000 0.746 67 E HN 0.698 nan 8.360 nan 0.000 0.452 68 E N 0.492 120.754 120.200 0.103 0.000 2.077 68 E HA -0.155 4.196 4.350 0.002 0.000 0.193 68 E C 2.224 178.776 176.600 -0.081 0.000 0.989 68 E CA 0.821 57.242 56.400 0.036 0.000 0.800 68 E CB -0.103 29.674 29.700 0.128 0.000 0.746 68 E HN 0.190 nan 8.360 nan 0.000 0.452 69 I N 0.558 121.078 120.570 -0.084 0.000 2.226 69 I HA -0.289 3.882 4.170 0.002 0.000 0.245 69 I C 2.632 178.595 176.117 -0.256 0.000 1.100 69 I CA 1.143 62.340 61.300 -0.172 0.000 1.374 69 I CB -0.224 37.689 38.000 -0.145 0.000 1.057 69 I HN 0.096 nan 8.210 nan 0.000 0.413 70 R N 0.503 120.823 120.500 -0.300 0.000 2.081 70 R HA -0.128 4.213 4.340 0.002 0.000 0.235 70 R C 2.419 178.583 176.300 -0.227 0.000 1.131 70 R CA 1.473 57.463 56.100 -0.183 0.000 0.960 70 R CB -0.785 29.510 30.300 -0.008 0.000 0.856 70 R HN 0.464 nan 8.270 nan 0.000 0.436 71 G N 1.409 109.875 108.800 -0.557 0.000 2.421 71 G HA2 -0.236 3.725 3.960 0.002 0.000 0.216 71 G HA3 -0.236 3.725 3.960 0.002 0.000 0.216 71 G C 1.467 176.063 174.900 -0.508 0.000 1.171 71 G CA 0.682 45.140 45.100 -1.070 0.000 0.775 71 G HN 0.157 nan 8.290 nan 0.000 0.543 72 I N 1.520 121.867 120.570 -0.373 0.000 2.163 72 I HA -0.232 3.939 4.170 0.002 0.000 0.243 72 I C 3.339 179.273 176.117 -0.305 0.000 1.085 72 I CA 1.090 62.168 61.300 -0.370 0.000 1.347 72 I CB -0.323 37.431 38.000 -0.411 0.000 1.044 72 I HN 0.251 nan 8.210 nan 0.000 0.408 73 A N 0.691 123.372 122.820 -0.232 0.000 1.892 73 A HA -0.315 4.006 4.320 0.002 0.000 0.218 73 A C 2.297 179.812 177.584 -0.116 0.000 1.188 73 A CA 2.361 54.307 52.037 -0.151 0.000 0.631 73 A CB -0.584 18.353 19.000 -0.105 0.000 0.822 73 A HN 0.284 nan 8.150 nan 0.000 0.447 74 K N -0.590 119.760 120.400 -0.083 0.000 2.026 74 K HA -0.063 4.258 4.320 0.002 0.000 0.208 74 K C 1.975 178.513 176.600 -0.103 0.000 1.048 74 K CA 1.718 58.030 56.287 0.041 0.000 0.929 74 K CB -0.829 31.844 32.500 0.288 0.000 0.713 74 K HN 0.360 nan 8.250 nan 0.000 0.439 75 G N -0.562 107.985 108.800 -0.422 0.000 2.408 75 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 75 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 75 G C 1.420 176.067 174.900 -0.422 0.000 1.150 75 G CA 0.814 45.413 45.100 -0.834 0.000 0.776 75 G HN 0.416 nan 8.290 nan 0.000 0.542 76 A N -0.153 122.493 122.820 -0.290 0.000 2.218 76 A HA 0.353 4.674 4.320 0.002 0.000 0.209 76 A C 0.918 178.428 177.584 -0.123 0.000 1.168 76 A CA 0.888 52.809 52.037 -0.192 0.000 0.804 76 A CB -0.203 18.687 19.000 -0.183 0.000 0.834 76 A HN 0.452 nan 8.150 nan 0.000 0.482 77 E N -0.443 119.693 120.200 -0.106 0.000 2.320 77 E HA -0.181 4.170 4.350 0.002 0.000 0.234 77 E C -0.535 176.041 176.600 -0.041 0.000 1.183 77 E CA 0.362 56.732 56.400 -0.050 0.000 0.713 77 E CB -0.950 28.729 29.700 -0.035 0.000 1.226 77 E HN 0.500 nan 8.360 nan 0.000 0.382 78 R N 0.428 120.897 120.500 -0.052 0.000 2.939 78 R HA 0.406 4.747 4.340 0.002 0.000 0.254 78 R C -0.150 176.131 176.300 -0.030 0.000 1.123 78 R CA -0.911 55.164 56.100 -0.041 0.000 1.020 78 R CB 0.671 30.937 30.300 -0.057 0.000 1.206 78 R HN -0.042 nan 8.270 nan 0.000 0.491 79 D N 0.343 120.732 120.400 -0.019 0.000 2.304 79 D HA 0.058 4.699 4.640 0.002 0.000 0.247 79 D C 1.439 177.725 176.300 -0.023 0.000 1.089 79 D CA -0.266 53.729 54.000 -0.009 0.000 0.910 79 D CB 1.439 42.241 40.800 0.003 0.000 1.199 79 D HN 0.050 nan 8.370 nan 0.000 0.426 80 V N 2.015 121.920 119.914 -0.015 0.000 2.324 80 V HA -0.300 3.821 4.120 0.002 0.000 0.250 80 V C 2.514 178.601 176.094 -0.013 0.000 1.060 80 V CA 2.410 64.690 62.300 -0.033 0.000 1.042 80 V CB -0.770 31.043 31.823 -0.015 0.000 0.650 80 V HN 0.687 nan 8.190 nan 0.000 0.450 81 S N 0.098 115.802 115.700 0.007 0.000 2.400 81 S HA -0.293 4.178 4.470 0.002 0.000 0.232 81 S C 1.772 176.350 174.600 -0.037 0.000 1.025 81 S CA 1.900 60.094 58.200 -0.009 0.000 0.993 81 S CB -0.534 62.664 63.200 -0.004 0.000 0.808 81 S HN 0.755 nan 8.310 nan 0.000 0.478 82 E N 0.553 120.737 120.200 -0.028 0.000 2.107 82 E HA -0.014 4.337 4.350 0.002 0.000 0.191 82 E C 1.905 178.480 176.600 -0.043 0.000 0.982 82 E CA 1.012 57.395 56.400 -0.028 0.000 0.809 82 E CB -0.146 29.542 29.700 -0.019 0.000 0.756 82 E HN 0.482 nan 8.360 nan 0.000 0.459 83 I N 0.645 121.178 120.570 -0.060 0.000 2.406 83 I HA -0.154 4.017 4.170 0.002 0.000 0.249 83 I C 2.392 178.469 176.117 -0.066 0.000 1.122 83 I CA 0.743 61.995 61.300 -0.080 0.000 1.431 83 I CB -1.058 36.871 38.000 -0.119 0.000 1.087 83 I HN -0.019 nan 8.210 nan 0.000 0.424 84 V N 1.061 120.948 119.914 -0.046 0.000 2.282 84 V HA -0.349 3.772 4.120 0.002 0.000 0.249 84 V C 2.695 178.737 176.094 -0.086 0.000 1.057 84 V CA 2.242 64.524 62.300 -0.031 0.000 1.032 84 V CB -0.626 31.201 31.823 0.007 0.000 0.645 84 V HN 0.431 nan 8.190 nan 0.000 0.447 85 M N -0.653 118.875 119.600 -0.120 0.000 2.082 85 M HA -0.233 4.248 4.480 0.002 0.000 0.258 85 M C 2.144 178.417 176.300 -0.044 0.000 1.069 85 M CA 2.119 57.338 55.300 -0.135 0.000 1.102 85 M CB -0.247 32.306 32.600 -0.078 0.000 1.336 85 M HN 0.280 nan 8.290 nan 0.000 0.404 86 L N 0.095 121.295 121.223 -0.038 0.000 2.046 86 L HA -0.246 4.095 4.340 0.002 0.000 0.208 86 L C 1.959 178.757 176.870 -0.118 0.000 1.077 86 L CA 1.219 56.035 54.840 -0.039 0.000 0.747 86 L CB -0.946 41.088 42.059 -0.041 0.000 0.896 86 L HN 0.457 nan 8.230 nan 0.000 0.432 87 N N -0.575 118.053 118.700 -0.120 0.000 2.461 87 N HA -0.052 4.689 4.740 0.002 0.000 0.188 87 N C 0.982 176.414 175.510 -0.129 0.000 1.134 87 N CA 1.379 54.332 53.050 -0.163 0.000 0.878 87 N CB 0.312 38.745 38.487 -0.091 0.000 0.972 87 N HN 0.435 nan 8.380 nan 0.000 0.456 88 T N -3.331 111.178 114.554 -0.074 0.000 3.337 88 T HA 0.246 4.597 4.350 0.002 0.000 0.299 88 T C 1.223 175.965 174.700 0.070 0.000 0.998 88 T CA -0.560 61.541 62.100 0.003 0.000 0.948 88 T CB 0.656 69.527 68.868 0.004 0.000 1.170 88 T HN -0.038 nan 8.240 nan 0.000 0.508 89 R N 1.552 122.077 120.500 0.041 0.000 2.083 89 R HA -0.114 4.227 4.340 0.002 0.000 0.237 89 R C 1.839 178.226 176.300 0.145 0.000 1.137 89 R CA 2.212 58.401 56.100 0.148 0.000 0.951 89 R CB -0.820 29.558 30.300 0.129 0.000 0.851 89 R HN 0.377 nan 8.270 nan 0.000 0.434 90 T N 0.746 115.334 114.554 0.057 0.000 2.708 90 T HA -0.121 4.230 4.350 0.002 0.000 0.266 90 T C 1.484 176.026 174.700 -0.263 0.000 1.037 90 T CA 1.769 63.797 62.100 -0.119 0.000 1.146 90 T CB -0.189 68.615 68.868 -0.107 0.000 0.865 90 T HN 0.380 nan 8.240 nan 0.000 0.435 91 E N 0.663 120.845 120.200 -0.030 0.000 2.077 91 E HA -0.058 4.293 4.350 0.002 0.000 0.193 91 E C 1.732 178.476 176.600 0.241 0.000 0.989 91 E CA 0.772 57.240 56.400 0.114 0.000 0.800 91 E CB -0.397 29.407 29.700 0.173 0.000 0.746 91 E HN 0.367 nan 8.360 nan 0.000 0.452 92 F N 1.057 121.044 119.950 0.062 0.000 2.102 92 F HA -0.113 4.414 4.527 0.002 0.000 0.298 92 F C 2.135 177.997 175.800 0.104 0.000 1.105 92 F CA 1.299 59.347 58.000 0.081 0.000 1.239 92 F CB -0.805 38.232 39.000 0.061 0.000 0.991 92 F HN 0.021 nan 8.300 nan 0.000 0.474 93 A N -0.564 122.317 122.820 0.103 0.000 1.902 93 A HA -0.206 4.115 4.320 0.002 0.000 0.217 93 A C 2.139 179.846 177.584 0.204 0.000 1.181 93 A CA 1.534 53.605 52.037 0.058 0.000 0.623 93 A CB -1.421 17.655 19.000 0.127 0.000 0.818 93 A HN 0.460 nan 8.150 nan 0.000 0.443 94 Y N 0.159 120.535 120.300 0.127 0.000 2.145 94 Y HA -0.120 4.431 4.550 0.002 0.000 0.286 94 Y C 2.840 178.792 175.900 0.086 0.000 1.145 94 Y CA 0.487 58.661 58.100 0.124 0.000 1.148 94 Y CB -1.487 37.070 38.460 0.162 0.000 0.981 94 Y HN 0.313 nan 8.280 nan 0.000 0.507 95 G N -0.222 108.734 108.800 0.260 0.000 2.440 95 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 95 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 95 G C 1.849 176.795 174.900 0.076 0.000 1.154 95 G CA 0.970 46.170 45.100 0.166 0.000 0.767 95 G HN 0.373 nan 8.290 nan 0.000 0.552 96 L N -0.187 121.033 121.223 -0.005 0.000 2.056 96 L HA -0.009 4.332 4.340 0.002 0.000 0.207 96 L C 2.965 179.829 176.870 -0.010 0.000 1.078 96 L CA 1.111 55.910 54.840 -0.068 0.000 0.749 96 L CB -0.285 41.644 42.059 -0.216 0.000 0.901 96 L HN 0.162 nan 8.230 nan 0.000 0.433 97 K N 0.140 120.561 120.400 0.034 0.000 2.057 97 K HA -0.149 4.172 4.320 0.002 0.000 0.207 97 K C 2.242 178.863 176.600 0.034 0.000 1.049 97 K CA 1.414 57.726 56.287 0.043 0.000 0.931 97 K CB -0.251 32.297 32.500 0.081 0.000 0.714 97 K HN 0.279 nan 8.250 nan 0.000 0.440 98 A N 1.424 124.273 122.820 0.049 0.000 1.930 98 A HA -0.095 4.226 4.320 0.002 0.000 0.217 98 A C 2.345 179.949 177.584 0.033 0.000 1.175 98 A CA 1.779 53.839 52.037 0.039 0.000 0.627 98 A CB -0.584 18.450 19.000 0.056 0.000 0.815 98 A HN 0.337 nan 8.150 nan 0.000 0.443 99 A N -0.391 122.449 122.820 0.034 0.000 1.898 99 A HA -0.134 4.187 4.320 0.002 0.000 0.216 99 A C 2.263 179.857 177.584 0.015 0.000 1.181 99 A CA 1.635 53.688 52.037 0.026 0.000 0.620 99 A CB -0.471 18.544 19.000 0.025 0.000 0.819 99 A HN 0.540 nan 8.150 nan 0.000 0.442 100 R N 0.185 120.690 120.500 0.009 0.000 2.066 100 R HA -0.108 4.233 4.340 0.002 0.000 0.232 100 R C -0.135 176.168 176.300 0.005 0.000 1.131 100 R CA 1.781 57.883 56.100 0.003 0.000 0.955 100 R CB -0.104 30.193 30.300 -0.004 0.000 0.851 100 R HN 0.767 nan 8.270 nan 0.000 0.432 105 T N 2.089 116.818 114.554 0.293 0.000 2.893 105 T HA 0.885 5.236 4.350 0.002 0.000 0.293 105 T C -0.922 174.023 174.700 0.410 0.000 1.027 105 T CA -0.689 61.626 62.100 0.359 0.000 0.988 105 T CB 1.852 70.912 68.868 0.320 0.000 1.043 105 T HN 1.014 nan 8.240 nan 0.000 0.461 106 A N 2.286 125.434 122.820 0.545 0.000 2.486 106 A HA 0.782 5.103 4.320 0.002 0.000 0.300 106 A C -2.142 175.773 177.584 0.551 0.000 1.048 106 A CA -0.699 51.620 52.037 0.470 0.000 0.696 106 A CB 1.458 20.665 19.000 0.344 0.000 1.278 106 A HN 0.805 nan 8.150 nan 0.000 0.405 107 Y N 0.463 120.951 120.300 0.314 0.000 2.425 107 Y HA 0.592 5.144 4.550 0.003 0.000 0.344 107 Y C -0.837 175.186 175.900 0.205 0.000 0.969 107 Y CA -0.816 57.441 58.100 0.262 0.000 1.052 107 Y CB 1.945 40.523 38.460 0.196 0.000 1.215 107 Y HN 0.798 nan 8.280 nan 0.000 0.451 108 C N 5.600 124.836 119.300 -0.108 0.000 2.381 108 C HA 0.351 4.812 4.460 0.002 0.000 0.328 108 C C -0.655 174.258 174.990 -0.129 0.000 1.190 108 C CA -0.852 58.188 59.018 0.036 0.000 1.369 108 C CB 0.769 28.582 27.740 0.122 0.000 2.029 108 C HN 0.765 nan 8.230 nan 0.000 0.448 109 Q N 2.870 122.740 119.800 0.117 0.000 2.296 109 Q HA 0.711 5.052 4.340 0.002 0.000 0.262 109 Q C -1.239 174.790 176.000 0.048 0.000 0.981 109 Q CA 0.666 56.536 55.803 0.111 0.000 0.905 109 Q CB 0.330 29.191 28.738 0.206 0.000 1.186 109 Q HN 0.717 nan 8.270 nan 0.000 0.399 110 L N 6.650 127.879 121.223 0.010 0.000 2.422 110 L HA 0.469 4.810 4.340 0.002 0.000 0.264 110 L C -1.666 175.207 176.870 0.004 0.000 0.984 110 L CA -1.869 52.971 54.840 -0.001 0.000 0.819 110 L CB 2.460 44.506 42.059 -0.023 0.000 1.330 110 L HN 0.585 nan 8.230 nan 0.000 0.410 111 P HA -0.079 nan 4.420 nan 0.000 0.218 111 P C 0.387 177.695 177.300 0.012 0.000 1.149 111 P CA 1.169 64.275 63.100 0.010 0.000 0.817 111 P CB 0.274 31.976 31.700 0.003 0.000 0.785 112 N N -0.252 118.449 118.700 0.001 0.000 2.322 112 N HA 0.197 4.938 4.740 0.002 0.000 0.194 112 N C 0.613 176.131 175.510 0.013 0.000 1.126 112 N CA 0.686 53.740 53.050 0.006 0.000 0.845 112 N CB 0.670 39.155 38.487 -0.005 0.000 0.976 112 N HN 0.180 nan 8.380 nan 0.000 0.475 113 G N 0.187 108.996 108.800 0.014 0.000 2.621 113 G HA2 0.222 4.183 3.960 0.002 0.000 0.355 113 G HA3 0.222 4.183 3.960 0.002 0.000 0.355 113 G C -0.800 174.097 174.900 -0.005 0.000 1.509 113 G CA -0.513 44.604 45.100 0.029 0.000 1.000 113 G HN 0.254 nan 8.290 nan 0.000 0.646 114 A N 1.754 124.575 122.820 0.003 0.000 2.425 114 A HA 0.799 5.120 4.320 0.002 0.000 0.242 114 A C 0.398 177.902 177.584 -0.133 0.000 1.077 114 A CA 0.175 52.144 52.037 -0.114 0.000 0.781 114 A CB 0.462 19.351 19.000 -0.186 0.000 1.020 114 A HN 1.311 nan 8.150 nan 0.000 0.494 115 L N 0.833 121.822 121.223 -0.391 0.000 2.381 115 L HA 0.611 4.952 4.340 0.002 0.000 0.268 115 L C -0.154 176.397 176.870 -0.531 0.000 0.997 115 L CA -0.348 54.144 54.840 -0.580 0.000 0.818 115 L CB 2.029 43.395 42.059 -1.155 0.000 1.310 115 L HN 0.918 nan 8.230 nan 0.000 0.416 116 Q N 1.464 121.156 119.800 -0.180 0.000 2.340 116 Q HA 0.762 5.103 4.340 0.002 0.000 0.276 116 Q C -1.363 174.842 176.000 0.342 0.000 1.048 116 Q CA -0.557 55.390 55.803 0.240 0.000 0.832 116 Q CB 3.048 32.066 28.738 0.466 0.000 1.373 116 Q HN 0.808 nan 8.270 nan 0.000 0.409 117 G N 1.635 110.661 108.800 0.375 0.000 2.550 117 G HA2 0.505 4.466 3.960 0.002 0.000 0.293 117 G HA3 0.505 4.466 3.960 0.002 0.000 0.293 117 G C -2.070 172.608 174.900 -0.369 0.000 1.402 117 G CA -0.455 44.571 45.100 -0.123 0.000 0.784 117 G HN 0.711 nan 8.290 nan 0.000 0.482 118 Q N -0.777 118.550 119.800 -0.788 0.000 2.575 118 Q HA 0.558 4.899 4.340 0.002 0.000 0.290 118 Q C -1.835 173.704 176.000 -0.768 0.000 0.963 118 Q CA -1.090 54.297 55.803 -0.694 0.000 0.783 118 Q CB 1.578 30.239 28.738 -0.130 0.000 1.467 118 Q HN 0.360 nan 8.270 nan 0.000 0.402 119 N N 1.173 119.651 118.700 -0.371 0.000 2.430 119 N HA 0.336 5.077 4.740 0.002 0.000 0.292 119 N C -1.764 173.653 175.510 -0.155 0.000 1.051 119 N CA -0.316 52.595 53.050 -0.231 0.000 0.917 119 N CB 1.298 39.789 38.487 0.007 0.000 1.164 119 N HN 0.607 nan 8.380 nan 0.000 0.484 120 W N 3.327 124.288 121.300 -0.564 0.000 2.376 120 W HA 0.316 4.977 4.660 0.001 0.000 0.312 120 W C -1.516 174.886 176.519 -0.196 0.000 1.060 120 W CA -0.457 56.633 57.345 -0.425 0.000 1.221 120 W CB 0.924 29.897 29.460 -0.812 0.000 1.281 120 W HN 0.400 nan 8.180 nan 0.000 0.456 121 D N 6.470 126.480 120.400 -0.650 0.000 2.308 121 D HA 0.521 5.162 4.640 0.002 0.000 0.242 121 D C -0.958 175.024 176.300 -0.531 0.000 1.059 121 D CA 0.021 53.751 54.000 -0.450 0.000 0.830 121 D CB 2.159 42.812 40.800 -0.246 0.000 1.161 121 D HN 0.255 nan 8.370 nan 0.000 0.494 122 F N 0.517 120.151 119.950 -0.528 0.000 3.052 122 F HA 0.381 4.908 4.527 0.001 0.000 0.323 122 F C -1.345 174.289 175.800 -0.276 0.000 1.178 122 F CA -1.441 56.290 58.000 -0.448 0.000 0.892 122 F CB 0.605 39.406 39.000 -0.332 0.000 1.416 122 F HN 0.076 nan 8.300 nan 0.000 0.488 123 F N 2.165 121.733 119.950 -0.636 0.000 2.578 123 F HA 0.125 4.654 4.527 0.002 0.000 0.381 123 F C 1.638 177.318 175.800 -0.200 0.000 1.069 123 F CA 0.699 58.464 58.000 -0.392 0.000 1.231 123 F CB 0.209 38.980 39.000 -0.381 0.000 1.086 123 F HN 0.315 nan 8.300 nan 0.000 0.564 124 S N 2.315 118.001 115.700 -0.023 0.000 2.419 124 S HA -0.227 4.244 4.470 0.002 0.000 0.235 124 S C 2.259 176.840 174.600 -0.031 0.000 1.019 124 S CA 1.054 59.231 58.200 -0.039 0.000 0.982 124 S CB -0.302 62.825 63.200 -0.121 0.000 0.789 124 S HN 0.779 nan 8.310 nan 0.000 0.490 125 A N 1.477 124.270 122.820 -0.045 0.000 2.076 125 A HA -0.134 4.187 4.320 0.002 0.000 0.220 125 A C 2.333 179.831 177.584 -0.144 0.000 1.160 125 A CA 1.935 53.937 52.037 -0.057 0.000 0.653 125 A CB -1.082 17.942 19.000 0.040 0.000 0.801 125 A HN 0.649 nan 8.150 nan 0.000 0.455 126 T N -2.772 111.652 114.554 -0.217 0.000 3.067 126 T HA 0.014 4.365 4.350 0.002 0.000 0.261 126 T C 1.700 176.412 174.700 0.021 0.000 1.110 126 T CA 1.172 63.169 62.100 -0.172 0.000 1.113 126 T CB -0.142 68.668 68.868 -0.097 0.000 0.917 126 T HN 0.518 nan 8.240 nan 0.000 0.499 127 K N 1.987 122.427 120.400 0.066 0.000 2.063 127 K HA -0.203 4.118 4.320 0.002 0.000 0.208 127 K C 2.313 178.946 176.600 0.056 0.000 1.048 127 K CA 1.899 58.249 56.287 0.107 0.000 0.928 127 K CB -0.198 32.364 32.500 0.105 0.000 0.713 127 K HN 0.745 nan 8.250 nan 0.000 0.442 128 E N -0.502 119.712 120.200 0.024 0.000 2.472 128 E HA -0.126 4.225 4.350 0.002 0.000 0.200 128 E C 0.648 177.248 176.600 0.000 0.000 1.046 128 E CA 0.855 57.262 56.400 0.012 0.000 0.871 128 E CB 0.011 29.716 29.700 0.008 0.000 0.806 128 E HN 0.264 nan 8.360 nan 0.000 0.533 129 N N 0.579 119.278 118.700 -0.002 0.000 2.236 129 N HA 0.152 4.893 4.740 0.002 0.000 0.196 129 N C -0.268 175.230 175.510 -0.020 0.000 1.114 129 N CA 0.084 53.128 53.050 -0.010 0.000 0.859 129 N CB 0.452 38.933 38.487 -0.011 0.000 0.982 129 N HN 0.208 nan 8.380 nan 0.000 0.493 130 L N 2.091 123.303 121.223 -0.019 0.000 2.360 130 L HA 0.348 4.689 4.340 0.002 0.000 0.276 130 L C 0.610 177.416 176.870 -0.107 0.000 1.121 130 L CA -0.262 54.537 54.840 -0.067 0.000 0.845 130 L CB 0.393 42.416 42.059 -0.060 0.000 1.143 130 L HN 0.057 nan 8.230 nan 0.000 0.452 131 I N 1.234 121.706 120.570 -0.163 0.000 3.206 131 I HA 0.739 4.910 4.170 0.002 0.000 0.313 131 I C -0.738 175.208 176.117 -0.286 0.000 1.103 131 I CA -1.182 60.001 61.300 -0.196 0.000 0.985 131 I CB 2.249 40.137 38.000 -0.187 0.000 1.240 131 I HN 0.611 nan 8.210 nan 0.000 0.464 132 R N 2.408 122.737 120.500 -0.285 0.000 2.686 132 R HA 0.795 5.136 4.340 0.002 0.000 0.286 132 R C -2.050 174.055 176.300 -0.325 0.000 0.969 132 R CA -0.916 54.971 56.100 -0.354 0.000 0.898 132 R CB 1.917 32.042 30.300 -0.292 0.000 1.183 132 R HN 0.734 nan 8.270 nan 0.000 0.456 133 L N 1.662 122.568 121.223 -0.529 0.000 2.346 133 L HA 0.483 4.824 4.340 0.002 0.000 0.274 133 L C -0.450 176.336 176.870 -0.139 0.000 1.007 133 L CA -0.957 53.640 54.840 -0.404 0.000 0.818 133 L CB 2.575 44.222 42.059 -0.686 0.000 1.284 133 L HN 0.727 nan 8.230 nan 0.000 0.424 134 T N 3.885 118.462 114.554 0.038 0.000 2.772 134 T HA 0.575 4.926 4.350 0.002 0.000 0.288 134 T C -0.171 174.590 174.700 0.101 0.000 0.994 134 T CA -0.198 61.983 62.100 0.135 0.000 0.951 134 T CB 0.641 69.645 68.868 0.226 0.000 0.933 134 T HN 0.265 nan 8.240 nan 0.000 0.447 135 I N 3.864 124.532 120.570 0.164 0.000 2.362 135 I HA 0.426 4.597 4.170 0.002 0.000 0.289 135 I C 0.305 176.500 176.117 0.130 0.000 0.994 135 I CA -0.790 60.597 61.300 0.145 0.000 1.158 135 I CB 1.429 39.548 38.000 0.198 0.000 1.315 135 I HN 0.306 nan 8.210 nan 0.000 0.451 136 R N 6.134 126.692 120.500 0.095 0.000 2.295 136 R HA 0.504 4.845 4.340 0.002 0.000 0.324 136 R C -1.008 175.331 176.300 0.066 0.000 0.968 136 R CA -0.626 55.520 56.100 0.075 0.000 0.837 136 R CB 1.601 31.939 30.300 0.062 0.000 1.133 136 R HN 0.571 nan 8.270 nan 0.000 0.450 137 Q N 1.473 121.308 119.800 0.057 0.000 2.321 137 Q HA 0.410 4.751 4.340 0.002 0.000 0.270 137 Q C -0.836 175.184 176.000 0.033 0.000 1.032 137 Q CA -0.821 55.013 55.803 0.052 0.000 0.784 137 Q CB 2.511 31.288 28.738 0.065 0.000 1.264 137 Q HN 0.676 nan 8.270 nan 0.000 0.448 138 A N 1.574 124.411 122.820 0.028 0.000 2.561 138 A HA 0.381 4.702 4.320 0.002 0.000 0.251 138 A C 1.321 178.912 177.584 0.011 0.000 1.062 138 A CA 1.144 53.191 52.037 0.017 0.000 0.761 138 A CB -0.780 18.230 19.000 0.016 0.000 0.986 138 A HN 1.146 nan 8.150 nan 0.000 0.510 139 G N 1.274 110.075 108.800 0.001 0.000 2.176 139 G HA2 -0.201 3.760 3.960 0.002 0.000 0.253 139 G HA3 -0.201 3.760 3.960 0.002 0.000 0.253 139 G C 0.037 174.933 174.900 -0.007 0.000 0.979 139 G CA 0.466 45.564 45.100 -0.004 0.000 0.641 139 G HN 0.832 nan 8.290 nan 0.000 0.530 140 L N 0.610 121.831 121.223 -0.004 0.000 2.330 140 L HA 0.520 4.861 4.340 0.002 0.000 0.271 140 L C -2.097 174.754 176.870 -0.032 0.000 1.013 140 L CA -2.599 52.237 54.840 -0.008 0.000 0.816 140 L CB 1.869 43.938 42.059 0.017 0.000 1.287 140 L HN -0.193 nan 8.230 nan 0.000 0.435 141 P HA -0.016 nan 4.420 nan 0.000 0.264 141 P C -0.588 176.657 177.300 -0.092 0.000 1.183 141 P CA 0.107 63.136 63.100 -0.118 0.000 0.763 141 P CB 0.262 31.879 31.700 -0.138 0.000 0.807 142 T N 4.265 118.738 114.554 -0.136 0.000 2.916 142 T HA 0.249 4.600 4.350 0.002 0.000 0.303 142 T C 0.590 175.318 174.700 0.048 0.000 1.025 142 T CA 0.305 62.397 62.100 -0.013 0.000 1.142 142 T CB -0.248 68.649 68.868 0.049 0.000 0.947 142 T HN 0.179 nan 8.240 nan 0.000 0.544 143 I N 3.322 124.015 120.570 0.206 0.000 2.441 143 I HA 0.423 4.594 4.170 0.002 0.000 0.295 143 I C 0.189 176.563 176.117 0.428 0.000 0.994 143 I CA -0.756 60.722 61.300 0.298 0.000 1.144 143 I CB 1.617 39.753 38.000 0.227 0.000 1.314 143 I HN 0.332 nan 8.210 nan 0.000 0.445 144 K N 6.875 127.570 120.400 0.492 0.000 2.450 144 K HA 0.590 4.911 4.320 0.002 0.000 0.257 144 K C -1.337 175.540 176.600 0.461 0.000 0.953 144 K CA -0.519 55.983 56.287 0.359 0.000 0.844 144 K CB 1.755 34.355 32.500 0.167 0.000 1.103 144 K HN 0.489 nan 8.250 nan 0.000 0.429 145 F N 0.790 120.788 119.950 0.079 0.000 2.613 145 F HA 0.583 5.111 4.527 0.001 0.000 0.310 145 F C -1.205 174.539 175.800 -0.093 0.000 1.085 145 F CA -1.517 56.496 58.000 0.022 0.000 0.945 145 F CB 0.788 39.798 39.000 0.017 0.000 1.298 145 F HN 0.075 nan 8.300 nan 0.000 0.455 146 I N 2.137 122.648 120.570 -0.098 0.000 2.353 146 I HA 0.560 4.731 4.170 0.002 0.000 0.293 146 I C 0.098 176.064 176.117 -0.251 0.000 0.992 146 I CA -0.114 60.975 61.300 -0.350 0.000 1.268 146 I CB 0.793 38.376 38.000 -0.695 0.000 1.387 146 I HN 0.870 nan 8.210 nan 0.000 0.478 147 T N 4.873 119.248 114.554 -0.299 0.000 2.889 147 T HA 0.313 4.664 4.350 0.002 0.000 0.315 147 T C -0.711 173.902 174.700 -0.145 0.000 1.291 147 T CA -0.623 61.383 62.100 -0.157 0.000 1.028 147 T CB 1.394 70.247 68.868 -0.025 0.000 1.235 147 T HN 0.589 nan 8.240 nan 0.000 0.491 148 E N 1.627 121.778 120.200 -0.080 0.000 2.384 148 E HA 0.466 4.817 4.350 0.002 0.000 0.266 148 E C 0.192 176.788 176.600 -0.006 0.000 1.012 148 E CA -0.404 55.976 56.400 -0.032 0.000 0.901 148 E CB 0.766 30.467 29.700 0.002 0.000 0.967 148 E HN 0.728 nan 8.360 nan 0.000 0.435 149 A N 2.449 125.275 122.820 0.011 0.000 2.546 149 A HA 0.355 4.676 4.320 0.002 0.000 0.243 149 A C 1.271 178.915 177.584 0.100 0.000 1.063 149 A CA 0.763 52.856 52.037 0.094 0.000 0.757 149 A CB -0.351 18.680 19.000 0.052 0.000 0.991 149 A HN 0.851 nan 8.150 nan 0.000 0.503 150 G N 1.445 110.363 108.800 0.198 0.000 2.218 150 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 150 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 150 G C 0.071 174.957 174.900 -0.023 0.000 0.994 150 G CA 0.078 45.109 45.100 -0.115 0.000 0.637 150 G HN 0.786 nan 8.290 nan 0.000 0.505 151 I N 1.863 122.506 120.570 0.122 0.000 2.392 151 I HA 0.456 4.627 4.170 0.002 0.000 0.295 151 I C 1.722 177.971 176.117 0.220 0.000 0.985 151 I CA -0.860 60.481 61.300 0.067 0.000 1.221 151 I CB 1.517 39.488 38.000 -0.048 0.000 1.366 151 I HN 0.226 nan 8.210 nan 0.000 0.467 152 I N 1.531 122.168 120.570 0.112 0.000 3.883 152 I HA 0.467 4.638 4.170 0.002 0.000 0.326 152 I C 0.570 176.629 176.117 -0.096 0.000 1.283 152 I CA 0.028 61.400 61.300 0.120 0.000 1.161 152 I CB 0.143 38.127 38.000 -0.026 0.000 1.012 152 I HN 0.518 nan 8.210 nan 0.000 0.421 153 G N 0.937 109.643 108.800 -0.156 0.000 2.734 153 G HA2 0.514 4.475 3.960 0.002 0.000 0.293 153 G HA3 0.514 4.475 3.960 0.002 0.000 0.293 153 G C -1.163 173.591 174.900 -0.242 0.000 1.422 153 G CA -0.411 44.389 45.100 -0.501 0.000 1.177 153 G HN 0.074 nan 8.290 nan 0.000 0.565 154 K N 0.737 120.944 120.400 -0.322 0.000 1.913 154 K HA 0.666 4.987 4.320 0.002 0.000 0.313 154 K C -0.987 175.548 176.600 -0.109 0.000 0.964 154 K CA -0.061 56.144 56.287 -0.138 0.000 0.551 154 K CB 0.585 33.097 32.500 0.020 0.000 3.484 154 K HN 0.493 nan 8.250 nan 0.000 1.238 155 V N 1.268 121.213 119.914 0.053 0.000 2.409 155 V HA 0.841 4.962 4.120 0.002 0.000 0.291 155 V C 0.097 176.342 176.094 0.252 0.000 1.020 155 V CA 0.195 62.576 62.300 0.136 0.000 0.848 155 V CB 0.670 32.605 31.823 0.186 0.000 0.990 155 V HN 0.825 nan 8.190 nan 0.000 0.430 156 G N 4.166 113.149 108.800 0.305 0.000 2.364 156 G HA2 0.616 4.577 3.960 0.002 0.000 0.286 156 G HA3 0.616 4.577 3.960 0.002 0.000 0.286 156 G C -1.643 173.500 174.900 0.405 0.000 1.241 156 G CA -0.134 45.222 45.100 0.426 0.000 0.887 156 G HN 0.904 nan 8.290 nan 0.000 0.484 157 F N -0.115 119.964 119.950 0.216 0.000 2.692 157 F HA 0.892 5.420 4.527 0.002 0.000 0.320 157 F C -0.961 175.010 175.800 0.285 0.000 1.123 157 F CA -2.345 55.727 58.000 0.120 0.000 0.961 157 F CB 0.950 39.973 39.000 0.038 0.000 1.383 157 F HN 0.838 nan 8.300 nan 0.000 0.483 158 N N -1.281 117.441 118.700 0.037 0.000 2.577 158 N HA 0.368 5.109 4.740 0.002 0.000 0.285 158 N C 0.046 175.018 175.510 -0.898 0.000 1.309 158 N CA -0.182 52.717 53.050 -0.253 0.000 0.798 158 N CB 1.117 39.517 38.487 -0.144 0.000 1.463 158 N HN 0.664 nan 8.380 nan 0.000 0.518 159 S N -1.848 113.071 115.700 -1.301 0.000 2.507 159 S HA -0.007 4.464 4.470 0.002 0.000 0.235 159 S C 1.390 175.628 174.600 -0.605 0.000 0.988 159 S CA 0.512 57.859 58.200 -1.422 0.000 0.944 159 S CB -0.702 61.876 63.200 -1.037 0.000 0.762 159 S HN 0.787 nan 8.310 nan 0.000 0.526 160 A N 0.658 123.247 122.820 -0.386 0.000 2.251 160 A HA 0.592 4.913 4.320 0.002 0.000 0.209 160 A C 1.741 179.254 177.584 -0.118 0.000 1.187 160 A CA 0.412 52.332 52.037 -0.194 0.000 0.823 160 A CB -1.004 17.917 19.000 -0.131 0.000 0.846 160 A HN 1.435 nan 8.150 nan 0.000 0.486 161 G N -1.511 107.209 108.800 -0.132 0.000 2.176 161 G HA2 -0.210 3.751 3.960 0.002 0.000 0.253 161 G HA3 -0.210 3.751 3.960 0.002 0.000 0.253 161 G C 0.193 175.150 174.900 0.095 0.000 0.979 161 G CA 0.117 45.238 45.100 0.036 0.000 0.641 161 G HN 0.763 nan 8.290 nan 0.000 0.530 162 V N 1.217 121.142 119.914 0.018 0.000 2.470 162 V HA 0.601 4.722 4.120 0.002 0.000 0.276 162 V C 0.791 176.900 176.094 0.025 0.000 1.040 162 V CA 0.397 62.708 62.300 0.018 0.000 1.008 162 V CB 1.121 32.936 31.823 -0.015 0.000 0.990 162 V HN 1.184 nan 8.190 nan 0.000 0.477 163 A N 5.392 128.188 122.820 -0.041 0.000 2.342 163 A HA 0.866 5.187 4.320 0.002 0.000 0.323 163 A C -0.874 176.550 177.584 -0.267 0.000 1.125 163 A CA -0.537 51.289 52.037 -0.352 0.000 0.785 163 A CB 1.707 20.201 19.000 -0.844 0.000 1.221 163 A HN 0.627 nan 8.150 nan 0.000 0.463 164 V N 2.668 122.459 119.914 -0.204 0.000 2.588 164 V HA 0.443 4.564 4.120 0.002 0.000 0.304 164 V C -0.404 175.749 176.094 0.097 0.000 1.042 164 V CA -0.668 61.597 62.300 -0.058 0.000 0.877 164 V CB 1.845 33.630 31.823 -0.062 0.000 0.996 164 V HN 1.027 nan 8.190 nan 0.000 0.425 165 N N 2.000 120.762 118.700 0.103 0.000 2.312 165 N HA 0.717 5.458 4.740 0.002 0.000 0.296 165 N C -1.808 173.810 175.510 0.179 0.000 1.193 165 N CA -0.667 52.500 53.050 0.195 0.000 0.773 165 N CB 2.531 41.169 38.487 0.252 0.000 1.435 165 N HN 0.758 nan 8.380 nan 0.000 0.484 166 Y N 0.780 121.142 120.300 0.104 0.000 2.421 166 Y HA 0.545 5.095 4.550 0.001 0.000 0.339 166 Y C -1.835 174.236 175.900 0.284 0.000 0.996 166 Y CA -0.704 57.458 58.100 0.104 0.000 1.046 166 Y CB 1.230 39.675 38.460 -0.026 0.000 1.226 166 Y HN 0.561 nan 8.280 nan 0.000 0.445 167 N N 3.410 121.889 118.700 -0.367 0.000 2.249 167 N HA 0.670 5.411 4.740 0.002 0.000 0.296 167 N C -1.240 173.942 175.510 -0.546 0.000 1.051 167 N CA -0.596 52.333 53.050 -0.202 0.000 0.815 167 N CB 2.117 40.611 38.487 0.012 0.000 1.487 167 N HN 0.790 nan 8.380 nan 0.000 0.475 168 A N 1.191 123.853 122.820 -0.263 0.000 2.498 168 A HA 0.469 4.790 4.320 0.002 0.000 0.239 168 A C -0.495 176.851 177.584 -0.396 0.000 1.068 168 A CA 0.352 52.249 52.037 -0.233 0.000 0.766 168 A CB -0.198 18.800 19.000 -0.003 0.000 1.003 168 A HN 0.631 nan 8.150 nan 0.000 0.497 169 L N 1.950 122.865 121.223 -0.513 0.000 2.466 169 L HA 0.493 4.834 4.340 0.002 0.000 0.258 169 L C -0.872 175.687 176.870 -0.517 0.000 0.973 169 L CA -0.247 54.278 54.840 -0.526 0.000 0.826 169 L CB 2.018 43.894 42.059 -0.305 0.000 1.372 169 L HN 0.741 nan 8.230 nan 0.000 0.409 170 H N 5.686 124.746 119.070 -0.018 0.000 2.355 170 H HA 0.393 4.950 4.556 0.002 0.000 0.232 170 H C -0.874 174.385 175.328 -0.115 0.000 1.422 170 H CA -0.253 55.743 56.048 -0.086 0.000 1.261 170 H CB 0.336 30.059 29.762 -0.065 0.000 1.595 170 H HN 0.326 nan 8.280 nan 0.000 0.529 171 L N 1.224 122.418 121.223 -0.049 0.000 2.357 171 L HA 0.211 4.552 4.340 0.002 0.000 0.273 171 L C 0.914 177.759 176.870 -0.041 0.000 1.080 171 L CA -0.471 54.336 54.840 -0.056 0.000 0.803 171 L CB 1.673 43.675 42.059 -0.095 0.000 1.174 171 L HN 0.314 nan 8.230 nan 0.000 0.443 172 Q N 1.864 121.648 119.800 -0.027 0.000 2.352 172 Q HA 0.491 4.832 4.340 0.002 0.000 0.260 172 Q C -0.248 175.772 176.000 0.033 0.000 0.976 172 Q CA 0.344 56.139 55.803 -0.013 0.000 0.881 172 Q CB 1.066 29.801 28.738 -0.005 0.000 1.235 172 Q HN 0.811 nan 8.270 nan 0.000 0.419 173 G N 1.988 110.822 108.800 0.055 0.000 2.535 173 G HA2 0.130 4.091 3.960 0.002 0.000 0.662 173 G HA3 0.130 4.091 3.960 0.002 0.000 0.662 173 G C -1.759 173.224 174.900 0.138 0.000 1.417 173 G CA -0.876 44.279 45.100 0.091 0.000 0.866 173 G HN 0.601 nan 8.290 nan 0.000 0.647 174 L N 1.161 122.467 121.223 0.137 0.000 2.464 174 L HA 0.747 5.088 4.340 0.002 0.000 0.266 174 L C 0.212 177.167 176.870 0.141 0.000 0.965 174 L CA -0.877 54.063 54.840 0.167 0.000 0.833 174 L CB 2.612 44.780 42.059 0.182 0.000 1.296 174 L HN 0.680 nan 8.230 nan 0.000 0.405 175 R N 3.734 124.323 120.500 0.149 0.000 2.412 175 R HA 0.390 4.731 4.340 0.002 0.000 0.304 175 R C -2.250 174.132 176.300 0.137 0.000 1.066 175 R CA -1.469 54.707 56.100 0.127 0.000 0.923 175 R CB 1.772 32.142 30.300 0.117 0.000 1.156 175 R HN 0.246 nan 8.270 nan 0.000 0.513 176 P HA -0.067 nan 4.420 nan 0.000 0.226 176 P C 0.828 178.207 177.300 0.131 0.000 1.153 176 P CA 1.095 64.275 63.100 0.133 0.000 0.777 176 P CB 0.381 32.152 31.700 0.118 0.000 0.794 177 T N -4.853 109.769 114.554 0.113 0.000 3.107 177 T HA 0.251 4.602 4.350 0.002 0.000 0.249 177 T C 1.105 175.901 174.700 0.160 0.000 1.096 177 T CA -0.100 62.063 62.100 0.104 0.000 1.012 177 T CB -0.533 68.364 68.868 0.048 0.000 0.977 177 T HN -0.025 nan 8.240 nan 0.000 0.527 178 G N 0.878 109.787 108.800 0.181 0.000 2.621 178 G HA2 0.455 4.416 3.960 0.002 0.000 0.271 178 G HA3 0.455 4.416 3.960 0.002 0.000 0.271 178 G C -0.535 174.551 174.900 0.309 0.000 1.236 178 G CA -0.592 44.631 45.100 0.205 0.000 0.958 178 G HN 0.326 nan 8.290 nan 0.000 0.512 179 V N 1.885 121.940 119.914 0.235 0.000 2.470 179 V HA 0.302 4.423 4.120 0.002 0.000 0.276 179 V C -1.806 174.242 176.094 -0.075 0.000 1.040 179 V CA -1.612 60.719 62.300 0.050 0.000 1.008 179 V CB 1.157 32.961 31.823 -0.031 0.000 0.990 179 V HN 0.502 nan 8.190 nan 0.000 0.477 180 P HA 0.130 nan 4.420 nan 0.000 0.269 180 P C 0.805 178.062 177.300 -0.071 0.000 1.209 180 P CA 0.171 63.246 63.100 -0.043 0.000 0.776 180 P CB 0.732 32.402 31.700 -0.050 0.000 0.876 181 S N 1.790 117.530 115.700 0.067 0.000 2.370 181 S HA -0.280 4.191 4.470 0.002 0.000 0.226 181 S C 1.461 175.970 174.600 -0.151 0.000 1.033 181 S CA 1.620 59.859 58.200 0.065 0.000 1.011 181 S CB -1.556 61.812 63.200 0.280 0.000 0.852 181 S HN 0.507 nan 8.310 nan 0.000 0.457 182 H N 1.125 120.102 119.070 -0.155 0.000 2.457 182 H HA 0.268 4.825 4.556 0.002 0.000 0.294 182 H C 1.941 177.071 175.328 -0.331 0.000 1.064 182 H CA 1.354 57.251 56.048 -0.252 0.000 1.330 182 H CB -0.324 29.295 29.762 -0.238 0.000 1.395 182 H HN 0.376 nan 8.280 nan 0.000 0.541 183 I N -0.006 120.398 120.570 -0.278 0.000 2.252 183 I HA -0.231 3.940 4.170 0.002 0.000 0.245 183 I C 2.546 178.407 176.117 -0.427 0.000 1.102 183 I CA 0.889 61.895 61.300 -0.490 0.000 1.385 183 I CB -0.333 37.250 38.000 -0.695 0.000 1.064 183 I HN 0.316 nan 8.210 nan 0.000 0.414 184 A N 1.110 123.732 122.820 -0.330 0.000 1.908 184 A HA -0.184 4.137 4.320 0.002 0.000 0.218 184 A C 2.292 179.749 177.584 -0.212 0.000 1.181 184 A CA 1.434 53.321 52.037 -0.249 0.000 0.627 184 A CB -0.837 18.014 19.000 -0.247 0.000 0.818 184 A HN 0.378 nan 8.150 nan 0.000 0.445 185 L N -1.324 119.756 121.223 -0.238 0.000 2.046 185 L HA -0.198 4.143 4.340 0.002 0.000 0.208 185 L C 2.774 179.466 176.870 -0.295 0.000 1.077 185 L CA 1.779 56.471 54.840 -0.245 0.000 0.747 185 L CB -0.413 41.462 42.059 -0.307 0.000 0.896 185 L HN 0.375 nan 8.230 nan 0.000 0.432 186 R N 0.795 121.063 120.500 -0.385 0.000 2.092 186 R HA -0.108 4.233 4.340 0.002 0.000 0.231 186 R C 2.054 178.208 176.300 -0.244 0.000 1.119 186 R CA 1.477 57.317 56.100 -0.434 0.000 0.970 186 R CB -0.555 29.337 30.300 -0.680 0.000 0.864 186 R HN 0.269 nan 8.270 nan 0.000 0.440 187 I N 0.276 120.743 120.570 -0.173 0.000 2.208 187 I HA -0.269 3.902 4.170 0.002 0.000 0.245 187 I C 2.288 178.386 176.117 -0.031 0.000 1.097 187 I CA 1.454 62.746 61.300 -0.013 0.000 1.363 187 I CB -0.433 37.564 38.000 -0.004 0.000 1.051 187 I HN 0.306 nan 8.210 nan 0.000 0.413 188 A N 0.769 123.545 122.820 -0.073 0.000 1.902 188 A HA -0.150 4.171 4.320 0.002 0.000 0.217 188 A C 2.244 179.793 177.584 -0.057 0.000 1.181 188 A CA 1.367 53.376 52.037 -0.046 0.000 0.623 188 A CB -0.884 18.080 19.000 -0.061 0.000 0.818 188 A HN 0.400 nan 8.150 nan 0.000 0.443 189 L N -0.655 120.504 121.223 -0.107 0.000 2.362 189 L HA -0.128 4.213 4.340 0.002 0.000 0.219 189 L C 1.916 178.751 176.870 -0.059 0.000 1.134 189 L CA 1.035 55.816 54.840 -0.100 0.000 0.807 189 L CB -0.296 41.645 42.059 -0.196 0.000 0.927 189 L HN 0.465 nan 8.230 nan 0.000 0.447 190 E N -1.132 119.047 120.200 -0.035 0.000 2.474 190 E HA 0.094 4.445 4.350 0.002 0.000 0.195 190 E C 0.370 176.970 176.600 0.001 0.000 1.039 190 E CA -0.235 56.165 56.400 0.001 0.000 0.881 190 E CB 0.510 30.243 29.700 0.056 0.000 0.970 190 E HN 0.281 nan 8.360 nan 0.000 0.486 191 S N 0.289 115.987 115.700 -0.004 0.000 2.632 191 S HA 0.078 4.549 4.470 0.002 0.000 0.271 191 S C 1.233 175.826 174.600 -0.011 0.000 1.260 191 S CA -0.382 57.821 58.200 0.005 0.000 1.010 191 S CB 1.446 64.662 63.200 0.026 0.000 0.965 191 S HN 0.274 nan 8.310 nan 0.000 0.534 192 T N -1.821 112.729 114.554 -0.007 0.000 3.081 192 T HA 0.244 4.595 4.350 0.002 0.000 0.250 192 T C 0.495 175.190 174.700 -0.008 0.000 1.100 192 T CA 0.194 62.281 62.100 -0.022 0.000 1.038 192 T CB -0.269 68.585 68.868 -0.024 0.000 0.962 192 T HN 0.620 nan 8.240 nan 0.000 0.516 193 S N -0.458 115.253 115.700 0.018 0.000 2.588 193 S HA 0.534 5.005 4.470 0.002 0.000 0.269 193 S C -2.910 171.740 174.600 0.083 0.000 1.157 193 S CA -1.209 57.014 58.200 0.039 0.000 0.824 193 S CB 1.646 64.868 63.200 0.038 0.000 1.126 193 S HN -0.174 nan 8.310 nan 0.000 0.464 194 P HA -0.057 nan 4.420 nan 0.000 0.216 194 P C 1.672 179.189 177.300 0.361 0.000 1.150 194 P CA 1.527 64.763 63.100 0.228 0.000 0.837 194 P CB -0.021 31.784 31.700 0.174 0.000 0.786 195 S N -0.727 115.091 115.700 0.197 0.000 2.365 195 S HA -0.284 4.187 4.470 0.002 0.000 0.225 195 S C 2.140 176.819 174.600 0.132 0.000 1.039 195 S CA 1.665 59.938 58.200 0.121 0.000 1.033 195 S CB -0.786 62.453 63.200 0.066 0.000 0.887 195 S HN 0.170 nan 8.310 nan 0.000 0.447 196 Q N 0.004 119.868 119.800 0.107 0.000 2.079 196 Q HA -0.048 4.293 4.340 0.002 0.000 0.200 196 Q C 2.205 178.263 176.000 0.096 0.000 0.974 196 Q CA 1.318 57.168 55.803 0.078 0.000 0.840 196 Q CB -0.442 28.325 28.738 0.048 0.000 0.898 196 Q HN 0.636 nan 8.270 nan 0.000 0.430 197 A N 0.194 123.101 122.820 0.145 0.000 1.883 197 A HA -0.250 4.071 4.320 0.002 0.000 0.217 197 A C 1.908 179.609 177.584 0.196 0.000 1.186 197 A CA 1.612 53.748 52.037 0.164 0.000 0.624 197 A CB -1.219 17.900 19.000 0.199 0.000 0.822 197 A HN 0.686 nan 8.150 nan 0.000 0.444 198 Y N 1.242 121.615 120.300 0.122 0.000 2.097 198 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 198 Y C 1.988 177.831 175.900 -0.095 0.000 1.152 198 Y CA 2.243 60.273 58.100 -0.117 0.000 1.136 198 Y CB -0.427 37.692 38.460 -0.569 0.000 0.975 198 Y HN 0.384 nan 8.280 nan 0.000 0.498 199 D N -0.238 120.147 120.400 -0.025 0.000 2.116 199 D HA -0.188 4.453 4.640 0.002 0.000 0.193 199 D C 2.273 178.504 176.300 -0.116 0.000 0.998 199 D CA 1.779 55.727 54.000 -0.086 0.000 0.836 199 D CB -0.305 40.502 40.800 0.012 0.000 0.951 199 D HN 0.400 nan 8.370 nan 0.000 0.449 200 R N -0.147 120.321 120.500 -0.054 0.000 2.115 200 R HA 0.072 4.413 4.340 0.002 0.000 0.226 200 R C 2.496 178.761 176.300 -0.059 0.000 1.100 200 R CA 0.450 56.531 56.100 -0.031 0.000 0.980 200 R CB -0.129 30.177 30.300 0.010 0.000 0.875 200 R HN 0.252 nan 8.270 nan 0.000 0.445 201 I N 0.114 120.618 120.570 -0.110 0.000 2.202 201 I HA -0.243 3.928 4.170 0.002 0.000 0.242 201 I C 2.187 178.182 176.117 -0.203 0.000 1.091 201 I CA 1.104 62.313 61.300 -0.152 0.000 1.368 201 I CB -0.190 37.712 38.000 -0.164 0.000 1.058 201 I HN -0.047 nan 8.210 nan 0.000 0.410 202 V N 0.833 120.552 119.914 -0.326 0.000 2.407 202 V HA -0.301 3.820 4.120 0.002 0.000 0.248 202 V C 2.472 178.470 176.094 -0.160 0.000 1.055 202 V CA 2.046 64.159 62.300 -0.311 0.000 1.049 202 V CB -0.697 30.828 31.823 -0.497 0.000 0.662 202 V HN 0.518 nan 8.190 nan 0.000 0.455 203 E N -0.090 120.038 120.200 -0.121 0.000 2.209 203 E HA -0.282 4.069 4.350 0.002 0.000 0.196 203 E C 2.078 178.672 176.600 -0.010 0.000 0.993 203 E CA 1.133 57.501 56.400 -0.052 0.000 0.819 203 E CB 0.002 29.685 29.700 -0.028 0.000 0.745 203 E HN 0.588 nan 8.360 nan 0.000 0.477 204 Q N -0.715 119.094 119.800 0.015 0.000 2.364 204 Q HA -0.050 4.291 4.340 0.002 0.000 0.207 204 Q C 1.584 177.618 176.000 0.056 0.000 0.970 204 Q CA 1.147 57.006 55.803 0.095 0.000 0.888 204 Q CB 0.066 28.910 28.738 0.177 0.000 0.951 204 Q HN 0.512 nan 8.270 nan 0.000 0.469 205 G N -0.214 108.587 108.800 0.002 0.000 2.143 205 G HA2 -0.130 3.831 3.960 0.002 0.000 0.249 205 G HA3 -0.130 3.831 3.960 0.002 0.000 0.249 205 G C 0.392 175.299 174.900 0.012 0.000 0.981 205 G CA 0.479 45.579 45.100 -0.001 0.000 0.665 205 G HN 0.851 nan 8.290 nan 0.000 0.528 206 G N -1.264 107.541 108.800 0.008 0.000 2.307 206 G HA2 0.508 4.469 3.960 0.002 0.000 0.348 206 G HA3 0.508 4.469 3.960 0.002 0.000 0.348 206 G C -0.477 174.432 174.900 0.015 0.000 1.603 206 G CA -0.221 44.886 45.100 0.012 0.000 0.961 206 G HN 0.701 nan 8.290 nan 0.000 0.686 207 M N 1.339 120.934 119.600 -0.010 0.000 2.255 207 M HA 0.550 5.031 4.480 0.002 0.000 0.336 207 M C 1.613 177.973 176.300 0.100 0.000 1.135 207 M CA -0.094 55.191 55.300 -0.025 0.000 1.145 207 M CB 0.894 33.436 32.600 -0.097 0.000 1.473 207 M HN 1.132 nan 8.290 nan 0.000 0.462 208 A N 1.187 124.082 122.820 0.126 0.000 1.970 208 A HA 0.449 4.770 4.320 0.002 0.000 0.216 208 A C 1.128 178.845 177.584 0.222 0.000 1.170 208 A CA 1.560 53.700 52.037 0.171 0.000 0.645 208 A CB -0.037 19.062 19.000 0.165 0.000 0.816 208 A HN 0.907 nan 8.150 nan 0.000 0.447 209 A N -1.226 121.768 122.820 0.290 0.000 4.729 209 A HA 0.683 5.004 4.320 0.002 0.000 0.170 209 A C -0.243 177.600 177.584 0.431 0.000 0.741 209 A CA 0.429 52.680 52.037 0.357 0.000 0.936 209 A CB -0.192 19.046 19.000 0.397 0.000 1.982 209 A HN 1.097 nan 8.150 nan 0.000 0.938 210 S N -0.938 115.009 115.700 0.411 0.000 2.536 210 S HA 0.932 5.403 4.470 0.002 0.000 0.287 210 S C -0.434 174.143 174.600 -0.039 0.000 1.101 210 S CA 0.256 58.558 58.200 0.169 0.000 0.950 210 S CB 1.478 64.735 63.200 0.094 0.000 1.056 210 S HN 2.510 nan 8.310 nan 0.000 0.481 211 A N 1.376 123.756 122.820 -0.733 0.000 2.438 211 A HA 0.760 5.081 4.320 0.002 0.000 0.301 211 A C -2.133 174.847 177.584 -1.007 0.000 1.101 211 A CA -0.799 50.815 52.037 -0.705 0.000 0.621 211 A CB 0.427 19.262 19.000 -0.275 0.000 1.350 211 A HN 1.539 nan 8.150 nan 0.000 0.496 212 F N 0.313 119.779 119.950 -0.807 0.000 2.507 212 F HA 0.832 5.360 4.527 0.001 0.000 0.325 212 F C -1.061 174.524 175.800 -0.358 0.000 1.116 212 F CA -0.794 56.839 58.000 -0.612 0.000 0.930 212 F CB 1.209 39.776 39.000 -0.722 0.000 1.146 212 F HN 0.478 nan 8.300 nan 0.000 0.447 213 I N 7.034 127.056 120.570 -0.913 0.000 2.509 213 I HA 0.431 4.602 4.170 0.002 0.000 0.293 213 I C -0.829 174.697 176.117 -0.985 0.000 1.020 213 I CA -0.804 60.130 61.300 -0.610 0.000 1.088 213 I CB 2.142 40.088 38.000 -0.090 0.000 1.267 213 I HN 0.665 nan 8.210 nan 0.000 0.430 214 M N 6.763 126.002 119.600 -0.600 0.000 2.364 214 M HA 0.660 5.141 4.480 0.002 0.000 0.334 214 M C -1.881 174.184 176.300 -0.393 0.000 1.107 214 M CA -0.578 54.452 55.300 -0.449 0.000 0.988 214 M CB 1.782 34.364 32.600 -0.030 0.000 1.673 214 M HN 0.332 nan 8.290 nan 0.000 0.441 215 V N 3.823 123.323 119.914 -0.690 0.000 2.531 215 V HA 0.928 5.049 4.120 0.002 0.000 0.301 215 V C 0.070 175.860 176.094 -0.507 0.000 1.034 215 V CA -0.551 61.390 62.300 -0.598 0.000 0.865 215 V CB 1.570 32.941 31.823 -0.753 0.000 0.995 215 V HN 1.015 nan 8.190 nan 0.000 0.424 216 G N 3.233 111.909 108.800 -0.206 0.000 2.690 216 G HA2 0.714 4.675 3.960 0.002 0.000 0.293 216 G HA3 0.714 4.675 3.960 0.002 0.000 0.293 216 G C -1.324 173.549 174.900 -0.044 0.000 1.399 216 G CA -0.631 44.396 45.100 -0.121 0.000 0.890 216 G HN 0.760 nan 8.290 nan 0.000 0.485 217 N N -1.560 117.049 118.700 -0.151 0.000 3.294 217 N HA 0.540 5.281 4.740 0.002 0.000 0.355 217 N C 1.418 176.584 175.510 -0.574 0.000 1.497 217 N CA 0.038 52.922 53.050 -0.277 0.000 0.707 217 N CB 0.294 38.762 38.487 -0.031 0.000 1.732 217 N HN 0.679 nan 8.380 nan 0.000 0.640 218 G N -1.715 106.924 108.800 -0.268 0.000 2.509 218 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 218 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 218 G C 0.971 175.907 174.900 0.060 0.000 1.124 218 G CA 1.287 46.336 45.100 -0.085 0.000 0.776 218 G HN 0.809 nan 8.290 nan 0.000 0.547 219 H N 0.155 119.214 119.070 -0.019 0.000 2.545 219 H HA 0.282 4.839 4.556 0.001 0.000 0.283 219 H C 0.668 176.007 175.328 0.018 0.000 0.997 219 H CA 0.777 56.834 56.048 0.015 0.000 1.269 219 H CB 0.513 30.277 29.762 0.003 0.000 1.451 219 H HN 0.482 nan 8.280 nan 0.000 0.508 220 E N -0.424 119.726 120.200 -0.082 0.000 2.392 220 E HA 0.657 5.008 4.350 0.002 0.000 0.279 220 E C -1.591 174.855 176.600 -0.257 0.000 0.964 220 E CA -1.182 55.114 56.400 -0.173 0.000 0.777 220 E CB 2.322 32.003 29.700 -0.032 0.000 1.249 220 E HN 0.191 nan 8.360 nan 0.000 0.449 221 A N 1.257 123.852 122.820 -0.375 0.000 2.606 221 A HA 0.787 5.108 4.320 0.002 0.000 0.293 221 A C -1.664 175.800 177.584 -0.199 0.000 1.082 221 A CA -0.842 50.907 52.037 -0.481 0.000 0.685 221 A CB 1.037 19.342 19.000 -1.158 0.000 1.284 221 A HN 0.768 nan 8.150 nan 0.000 0.408 222 F N -0.866 118.961 119.950 -0.205 0.000 2.626 222 F HA 0.888 5.416 4.527 0.002 0.000 0.311 222 F C 0.108 175.866 175.800 -0.070 0.000 1.088 222 F CA -0.650 57.274 58.000 -0.126 0.000 0.949 222 F CB 1.294 40.209 39.000 -0.141 0.000 1.322 222 F HN 0.908 nan 8.300 nan 0.000 0.461 223 G N 1.414 110.325 108.800 0.186 0.000 2.432 223 G HA2 0.678 4.639 3.960 0.002 0.000 0.331 223 G HA3 0.678 4.639 3.960 0.002 0.000 0.331 223 G C -1.989 173.015 174.900 0.172 0.000 1.170 223 G CA -1.084 44.046 45.100 0.050 0.000 0.943 223 G HN 0.793 nan 8.290 nan 0.000 0.483 224 L N 1.387 122.522 121.223 -0.147 0.000 2.343 224 L HA 0.387 4.728 4.340 0.002 0.000 0.278 224 L C -0.316 176.638 176.870 0.139 0.000 0.996 224 L CA -0.554 54.384 54.840 0.164 0.000 0.831 224 L CB 2.146 44.404 42.059 0.332 0.000 1.232 224 L HN 0.527 nan 8.230 nan 0.000 0.413 225 E N 4.247 124.626 120.200 0.298 0.000 2.146 225 E HA 0.500 4.851 4.350 0.002 0.000 0.282 225 E C -1.284 175.513 176.600 0.327 0.000 0.989 225 E CA -0.394 56.158 56.400 0.254 0.000 0.799 225 E CB 1.408 31.356 29.700 0.412 0.000 1.088 225 E HN 0.329 nan 8.360 nan 0.000 0.397 226 F N 0.095 120.150 119.950 0.174 0.000 2.613 226 F HA 0.695 5.223 4.527 0.002 0.000 0.310 226 F C -0.328 175.534 175.800 0.103 0.000 1.085 226 F CA -1.041 57.049 58.000 0.150 0.000 0.945 226 F CB 1.190 40.250 39.000 0.101 0.000 1.298 226 F HN 0.299 nan 8.300 nan 0.000 0.455 227 S N -0.158 115.760 115.700 0.364 0.000 2.811 227 S HA 0.662 5.133 4.470 0.002 0.000 0.311 227 S C -2.690 172.072 174.600 0.270 0.000 1.152 227 S CA -1.721 56.644 58.200 0.275 0.000 0.864 227 S CB 1.809 65.091 63.200 0.136 0.000 1.226 227 S HN 0.385 nan 8.310 nan 0.000 0.541 228 P HA 0.044 nan 4.420 nan 0.000 0.228 228 P C 0.777 178.152 177.300 0.125 0.000 1.151 228 P CA 1.291 64.484 63.100 0.154 0.000 0.770 228 P CB -0.202 31.581 31.700 0.138 0.000 0.786 229 T N -6.715 107.918 114.554 0.132 0.000 3.200 229 T HA 0.364 4.715 4.350 0.002 0.000 0.284 229 T C 0.205 174.989 174.700 0.139 0.000 1.009 229 T CA -0.365 61.803 62.100 0.114 0.000 0.907 229 T CB -0.177 68.748 68.868 0.095 0.000 1.120 229 T HN -0.115 nan 8.240 nan 0.000 0.534 230 S N 0.601 116.411 115.700 0.182 0.000 2.562 230 S HA 0.666 5.137 4.470 0.002 0.000 0.274 230 S C -1.789 172.973 174.600 0.270 0.000 1.160 230 S CA -0.767 57.576 58.200 0.238 0.000 0.933 230 S CB 0.848 64.269 63.200 0.368 0.000 1.100 230 S HN 0.420 nan 8.310 nan 0.000 0.468 231 I N 5.089 125.785 120.570 0.210 0.000 2.493 231 I HA 0.488 4.659 4.170 0.002 0.000 0.279 231 I C -0.352 175.872 176.117 0.178 0.000 1.045 231 I CA -0.634 60.800 61.300 0.223 0.000 1.106 231 I CB 1.302 39.372 38.000 0.117 0.000 1.216 231 I HN 0.326 nan 8.210 nan 0.000 0.459 232 R N 4.659 125.271 120.500 0.187 0.000 2.562 232 R HA 0.494 4.835 4.340 0.002 0.000 0.298 232 R C -0.618 175.761 176.300 0.131 0.000 0.961 232 R CA -0.902 55.235 56.100 0.060 0.000 0.881 232 R CB 2.755 32.930 30.300 -0.208 0.000 1.159 232 R HN 0.477 nan 8.270 nan 0.000 0.450 233 K N 2.141 122.593 120.400 0.087 0.000 2.185 233 K HA 0.147 4.468 4.320 0.002 0.000 0.269 233 K C -0.628 176.035 176.600 0.106 0.000 0.987 233 K CA -0.323 56.025 56.287 0.101 0.000 0.865 233 K CB 1.405 33.875 32.500 -0.049 0.000 1.090 233 K HN 0.469 nan 8.250 nan 0.000 0.450 234 Q N 3.377 123.292 119.800 0.192 0.000 2.243 234 Q HA 0.359 4.700 4.340 0.002 0.000 0.252 234 Q C -0.768 175.321 176.000 0.148 0.000 0.909 234 Q CA -0.815 55.101 55.803 0.188 0.000 0.922 234 Q CB 1.390 30.313 28.738 0.308 0.000 1.215 234 Q HN 0.523 nan 8.270 nan 0.000 0.427 235 V N 0.933 120.903 119.914 0.093 0.000 3.113 235 V HA 0.557 4.678 4.120 0.002 0.000 0.316 235 V C -0.255 175.871 176.094 0.054 0.000 1.125 235 V CA -1.258 61.073 62.300 0.052 0.000 1.026 235 V CB 1.237 33.067 31.823 0.012 0.000 1.080 235 V HN 0.799 nan 8.190 nan 0.000 0.444 236 L N 2.526 123.764 121.223 0.025 0.000 2.514 236 L HA 0.237 4.578 4.340 0.002 0.000 0.280 236 L C 0.594 177.499 176.870 0.058 0.000 1.223 236 L CA -0.021 54.850 54.840 0.051 0.000 0.864 236 L CB -0.030 42.054 42.059 0.041 0.000 1.118 236 L HN 1.014 nan 8.230 nan 0.000 0.494 237 D N 2.172 122.618 120.400 0.077 0.000 2.440 237 D HA 0.181 4.822 4.640 0.002 0.000 0.269 237 D C 0.899 177.233 176.300 0.057 0.000 1.249 237 D CA -0.058 53.981 54.000 0.066 0.000 1.055 237 D CB 0.589 41.434 40.800 0.075 0.000 1.104 237 D HN 0.475 nan 8.370 nan 0.000 0.561 238 A N -0.744 122.105 122.820 0.050 0.000 2.121 238 A HA -0.128 4.193 4.320 0.002 0.000 0.218 238 A C 1.455 179.065 177.584 0.044 0.000 1.154 238 A CA 0.782 52.843 52.037 0.041 0.000 0.679 238 A CB -0.680 18.341 19.000 0.035 0.000 0.795 238 A HN 0.499 nan 8.150 nan 0.000 0.458 239 N N -0.625 118.108 118.700 0.055 0.000 2.270 239 N HA 0.157 4.898 4.740 0.002 0.000 0.198 239 N C 0.987 176.546 175.510 0.080 0.000 1.117 239 N CA 0.886 53.972 53.050 0.060 0.000 0.845 239 N CB 0.446 38.969 38.487 0.061 0.000 0.980 239 N HN 0.565 nan 8.380 nan 0.000 0.486 240 G N 1.233 110.085 108.800 0.086 0.000 2.160 240 G HA2 -0.306 3.655 3.960 0.002 0.000 0.244 240 G HA3 -0.306 3.655 3.960 0.002 0.000 0.244 240 G C -0.024 174.984 174.900 0.180 0.000 1.022 240 G CA -0.055 45.115 45.100 0.115 0.000 0.741 240 G HN 0.324 nan 8.290 nan 0.000 0.508 241 R N -1.028 119.570 120.500 0.163 0.000 2.711 241 R HA 0.819 5.160 4.340 0.002 0.000 0.284 241 R C 0.090 176.504 176.300 0.190 0.000 0.968 241 R CA -0.735 55.485 56.100 0.201 0.000 0.924 241 R CB 1.380 31.768 30.300 0.148 0.000 1.162 241 R HN 0.257 nan 8.270 nan 0.000 0.465 242 M N 1.851 121.596 119.600 0.241 0.000 2.395 242 M HA 0.454 4.935 4.480 0.002 0.000 0.307 242 M C -1.246 175.175 176.300 0.202 0.000 1.091 242 M CA -0.994 54.432 55.300 0.210 0.000 0.919 242 M CB 2.640 35.376 32.600 0.227 0.000 1.662 242 M HN 0.239 nan 8.290 nan 0.000 0.440 243 V N 2.166 122.159 119.914 0.132 0.000 2.656 243 V HA 0.548 4.669 4.120 0.002 0.000 0.307 243 V C -0.902 175.236 176.094 0.073 0.000 1.051 243 V CA -0.674 61.660 62.300 0.056 0.000 0.893 243 V CB 2.094 33.803 31.823 -0.189 0.000 0.999 243 V HN 0.761 nan 8.190 nan 0.000 0.426 244 H N 1.995 121.017 119.070 -0.080 0.000 2.806 244 H HA 0.621 5.178 4.556 0.001 0.000 0.367 244 H C -0.253 174.924 175.328 -0.252 0.000 1.136 244 H CA 0.391 56.237 56.048 -0.338 0.000 1.178 244 H CB 2.692 31.819 29.762 -1.058 0.000 1.718 244 H HN 0.863 nan 8.280 nan 0.000 0.540 245 T N 0.599 114.922 114.554 -0.386 0.000 1.744 245 T HA 0.198 4.549 4.350 0.002 0.000 0.186 245 T C 0.310 174.920 174.700 -0.151 0.000 0.723 245 T CA -0.478 61.520 62.100 -0.169 0.000 1.264 245 T CB 0.368 69.179 68.868 -0.095 0.000 3.334 245 T HN 0.538 nan 8.240 nan 0.000 0.421 246 N N 1.332 119.939 118.700 -0.155 0.000 2.351 246 N HA 0.248 4.989 4.740 0.002 0.000 0.254 246 N C -0.656 174.791 175.510 -0.105 0.000 1.241 246 N CA -0.588 52.410 53.050 -0.087 0.000 0.883 246 N CB 0.315 38.817 38.487 0.024 0.000 1.202 246 N HN 0.655 nan 8.380 nan 0.000 0.512 247 H N -2.264 116.552 119.070 -0.424 0.000 2.928 247 H HA 0.411 4.968 4.556 0.001 0.000 0.371 247 H C -0.922 174.179 175.328 -0.378 0.000 1.186 247 H CA -0.939 54.825 56.048 -0.472 0.000 1.134 247 H CB 0.443 29.588 29.762 -1.028 0.000 1.824 247 H HN -0.155 nan 8.280 nan 0.000 0.554 248 C N 2.399 121.595 119.300 -0.175 0.000 2.648 248 C HA 0.104 4.565 4.460 0.002 0.000 0.415 248 C C 2.176 177.073 174.990 -0.156 0.000 1.366 248 C CA -0.245 58.728 59.018 -0.074 0.000 1.756 248 C CB -1.308 26.468 27.740 0.060 0.000 2.549 248 C HN 0.668 nan 8.230 nan 0.000 0.597 249 L N 3.031 124.140 121.223 -0.189 0.000 2.556 249 L HA 0.228 4.569 4.340 0.002 0.000 0.226 249 L C 0.532 177.395 176.870 -0.010 0.000 1.089 249 L CA 0.450 55.173 54.840 -0.196 0.000 0.864 249 L CB -0.306 41.559 42.059 -0.323 0.000 1.067 249 L HN 0.579 nan 8.230 nan 0.000 0.477 250 L N -0.255 121.014 121.223 0.077 0.000 2.387 250 L HA 0.343 4.684 4.340 0.002 0.000 0.266 250 L C 0.097 176.988 176.870 0.034 0.000 1.059 250 L CA -0.718 54.139 54.840 0.029 0.000 0.801 250 L CB 0.782 42.819 42.059 -0.036 0.000 1.223 250 L HN -0.088 nan 8.230 nan 0.000 0.456 251 Q N 1.594 121.370 119.800 -0.040 0.000 2.296 251 Q HA 0.177 4.518 4.340 0.002 0.000 0.263 251 Q C -1.010 174.920 176.000 -0.116 0.000 1.026 251 Q CA 0.532 56.329 55.803 -0.010 0.000 0.912 251 Q CB 0.257 28.992 28.738 -0.005 0.000 1.198 251 Q HN 0.335 nan 8.270 nan 0.000 0.407 252 H N 1.705 120.811 119.070 0.059 0.000 2.676 252 H HA 0.490 5.047 4.556 0.002 0.000 0.352 252 H C 0.100 175.461 175.328 0.056 0.000 1.193 252 H CA -0.534 55.552 56.048 0.064 0.000 1.243 252 H CB 1.311 31.115 29.762 0.069 0.000 1.751 252 H HN 0.872 nan 8.280 nan 0.000 0.567 253 G N 0.530 109.441 108.800 0.185 0.000 2.690 253 G HA2 -0.087 3.874 3.960 0.002 0.000 0.239 253 G HA3 -0.087 3.874 3.960 0.002 0.000 0.239 253 G C 1.017 175.981 174.900 0.106 0.000 1.233 253 G CA -0.326 44.844 45.100 0.117 0.000 0.847 253 G HN 0.505 nan 8.290 nan 0.000 0.588 254 K N 0.255 120.701 120.400 0.075 0.000 2.113 254 K HA -0.136 4.185 4.320 0.002 0.000 0.208 254 K C 1.897 178.532 176.600 0.059 0.000 1.047 254 K CA 1.280 57.605 56.287 0.062 0.000 0.928 254 K CB -0.144 32.384 32.500 0.047 0.000 0.716 254 K HN 0.681 nan 8.250 nan 0.000 0.446 255 N N 0.990 119.725 118.700 0.059 0.000 2.467 255 N HA -0.070 4.671 4.740 0.002 0.000 0.184 255 N C -0.385 175.155 175.510 0.050 0.000 1.106 255 N CA 0.043 53.123 53.050 0.050 0.000 0.892 255 N CB 0.480 38.996 38.487 0.048 0.000 0.969 255 N HN 0.096 nan 8.380 nan 0.000 0.454 256 E N 1.400 121.637 120.200 0.061 0.000 2.398 256 E HA 0.016 4.367 4.350 0.002 0.000 0.263 256 E C -0.397 176.216 176.600 0.021 0.000 1.046 256 E CA 0.474 56.898 56.400 0.039 0.000 0.908 256 E CB 1.330 31.055 29.700 0.041 0.000 0.963 256 E HN 0.176 nan 8.360 nan 0.000 0.431 257 K N 2.056 122.457 120.400 0.001 0.000 2.565 257 K HA 0.191 4.512 4.320 0.002 0.000 0.249 257 K C -1.050 175.548 176.600 -0.005 0.000 0.958 257 K CA -0.402 55.888 56.287 0.006 0.000 0.806 257 K CB 1.394 33.900 32.500 0.010 0.000 1.194 257 K HN 0.388 nan 8.250 nan 0.000 0.434 258 E N 5.031 125.240 120.200 0.014 0.000 2.200 258 E HA 0.238 4.589 4.350 0.002 0.000 0.283 258 E C -1.088 175.537 176.600 0.041 0.000 1.015 258 E CA -0.594 55.826 56.400 0.034 0.000 0.819 258 E CB 0.784 30.530 29.700 0.077 0.000 1.081 258 E HN 0.491 nan 8.360 nan 0.000 0.397 259 L N 5.094 126.337 121.223 0.034 0.000 2.277 259 L HA 0.265 4.606 4.340 0.002 0.000 0.284 259 L C -0.483 176.363 176.870 -0.040 0.000 1.028 259 L CA -0.641 54.193 54.840 -0.010 0.000 0.835 259 L CB 1.115 43.139 42.059 -0.058 0.000 1.215 259 L HN 0.707 nan 8.230 nan 0.000 0.425 260 D N 1.981 122.364 120.400 -0.029 0.000 2.697 260 D HA -0.124 4.517 4.640 0.002 0.000 0.235 260 D C -1.964 174.296 176.300 -0.067 0.000 1.167 260 D CA 0.233 54.201 54.000 -0.053 0.000 0.656 260 D CB -0.703 40.044 40.800 -0.087 0.000 1.025 260 D HN 0.349 nan 8.370 nan 0.000 0.419 261 P HA 0.123 nan 4.420 nan 0.000 0.272 261 P C 0.726 178.117 177.300 0.152 0.000 1.223 261 P CA -0.404 62.785 63.100 0.148 0.000 0.784 261 P CB 0.954 32.834 31.700 0.299 0.000 0.923 262 L N 3.612 124.905 121.223 0.117 0.000 2.397 262 L HA 0.137 4.478 4.340 0.002 0.000 0.271 262 L C -1.067 175.902 176.870 0.164 0.000 1.148 262 L CA -1.713 53.170 54.840 0.072 0.000 0.825 262 L CB 0.603 42.673 42.059 0.019 0.000 1.117 262 L HN 0.267 nan 8.230 nan 0.000 0.456 263 P HA -0.202 nan 4.420 nan 0.000 0.216 263 P C 0.819 178.183 177.300 0.107 0.000 1.150 263 P CA 1.287 64.409 63.100 0.036 0.000 0.843 263 P CB 0.015 31.623 31.700 -0.152 0.000 0.787 264 D N -1.568 118.819 120.400 -0.022 0.000 2.351 264 D HA -0.118 4.523 4.640 0.002 0.000 0.216 264 D C 1.810 178.156 176.300 0.077 0.000 0.968 264 D CA 0.847 54.854 54.000 0.012 0.000 0.899 264 D CB -0.884 39.914 40.800 -0.003 0.000 0.907 264 D HN 0.019 nan 8.370 nan 0.000 0.514 265 S N -1.013 114.735 115.700 0.080 0.000 2.383 265 S HA -0.146 4.325 4.470 0.002 0.000 0.229 265 S C 1.505 176.051 174.600 -0.091 0.000 1.030 265 S CA 0.982 59.169 58.200 -0.022 0.000 1.002 265 S CB -0.495 62.629 63.200 -0.127 0.000 0.829 265 S HN 0.509 nan 8.310 nan 0.000 0.467 266 W N 1.634 122.804 121.300 -0.217 0.000 2.409 266 W HA 0.022 4.682 4.660 0.002 0.000 0.299 266 W C 2.581 179.087 176.519 -0.021 0.000 1.203 266 W CA 0.498 57.715 57.345 -0.212 0.000 1.298 266 W CB -1.032 28.240 29.460 -0.314 0.000 1.127 266 W HN 0.417 nan 8.180 nan 0.000 0.528 267 N N 1.101 119.916 118.700 0.192 0.000 2.084 267 N HA -0.163 4.578 4.740 0.002 0.000 0.190 267 N C 1.739 177.302 175.510 0.088 0.000 1.030 267 N CA 1.439 54.554 53.050 0.108 0.000 0.849 267 N CB -0.259 38.266 38.487 0.063 0.000 1.012 267 N HN 0.142 nan 8.380 nan 0.000 0.423 268 R N -0.535 120.015 120.500 0.082 0.000 2.115 268 R HA -0.090 4.251 4.340 0.002 0.000 0.230 268 R C 2.317 178.639 176.300 0.036 0.000 1.111 268 R CA 0.795 56.923 56.100 0.047 0.000 0.976 268 R CB -0.459 29.865 30.300 0.041 0.000 0.870 268 R HN 0.449 nan 8.270 nan 0.000 0.445 269 H N 1.093 120.160 119.070 -0.005 0.000 2.326 269 H HA -0.112 4.445 4.556 0.002 0.000 0.301 269 H C 1.967 177.297 175.328 0.003 0.000 1.081 269 H CA 1.768 57.796 56.048 -0.032 0.000 1.334 269 H CB 0.199 29.936 29.762 -0.041 0.000 1.385 269 H HN 0.246 nan 8.280 nan 0.000 0.504 270 Q N 0.296 120.190 119.800 0.156 0.000 2.061 270 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 270 Q C 2.572 178.599 176.000 0.045 0.000 0.984 270 Q CA 1.918 57.788 55.803 0.113 0.000 0.846 270 Q CB -0.040 28.775 28.738 0.128 0.000 0.902 270 Q HN 0.169 nan 8.270 nan 0.000 0.421 271 R N 0.215 120.729 120.500 0.024 0.000 2.083 271 R HA -0.159 4.182 4.340 0.002 0.000 0.237 271 R C 2.116 178.423 176.300 0.012 0.000 1.137 271 R CA 2.063 58.180 56.100 0.027 0.000 0.951 271 R CB -0.668 29.631 30.300 -0.002 0.000 0.851 271 R HN 0.387 nan 8.270 nan 0.000 0.434 272 M N 0.822 120.359 119.600 -0.105 0.000 2.159 272 M HA -0.075 4.406 4.480 0.002 0.000 0.263 272 M C 1.538 177.733 176.300 -0.176 0.000 1.063 272 M CA 1.737 56.914 55.300 -0.206 0.000 1.110 272 M CB -0.220 32.211 32.600 -0.282 0.000 1.374 272 M HN 0.166 nan 8.290 nan 0.000 0.411 273 E N -0.809 119.291 120.200 -0.167 0.000 2.077 273 E HA -0.213 4.138 4.350 0.002 0.000 0.193 273 E C 1.999 178.592 176.600 -0.011 0.000 0.989 273 E CA 1.563 57.897 56.400 -0.111 0.000 0.800 273 E CB -0.704 28.929 29.700 -0.112 0.000 0.746 273 E HN 0.626 nan 8.360 nan 0.000 0.452 274 F N 1.727 121.627 119.950 -0.084 0.000 2.095 274 F HA -0.191 4.337 4.527 0.002 0.000 0.298 274 F C 2.191 177.959 175.800 -0.054 0.000 1.104 274 F CA 1.286 59.256 58.000 -0.050 0.000 1.232 274 F CB -0.311 38.664 39.000 -0.041 0.000 0.987 274 F HN -0.097 nan 8.300 nan 0.000 0.475 275 L N -0.111 121.058 121.223 -0.091 0.000 2.083 275 L HA -0.230 4.111 4.340 0.002 0.000 0.209 275 L C 2.421 179.168 176.870 -0.205 0.000 1.083 275 L CA 1.061 55.779 54.840 -0.204 0.000 0.752 275 L CB -0.699 41.267 42.059 -0.154 0.000 0.899 275 L HN 0.258 nan 8.230 nan 0.000 0.433 276 L N -0.757 120.371 121.223 -0.159 0.000 2.217 276 L HA -0.168 4.173 4.340 0.002 0.000 0.211 276 L C 2.033 178.918 176.870 0.025 0.000 1.107 276 L CA 0.594 55.416 54.840 -0.030 0.000 0.783 276 L CB -0.498 41.542 42.059 -0.031 0.000 0.919 276 L HN 0.237 nan 8.230 nan 0.000 0.442 277 D N 0.283 120.620 120.400 -0.105 0.000 2.178 277 D HA -0.130 4.511 4.640 0.002 0.000 0.201 277 D C 1.993 178.213 176.300 -0.133 0.000 0.980 277 D CA 1.517 55.446 54.000 -0.118 0.000 0.842 277 D CB -0.061 40.629 40.800 -0.184 0.000 0.948 277 D HN 0.344 nan 8.370 nan 0.000 0.472 278 G N -0.769 107.911 108.800 -0.200 0.000 3.088 278 G HA2 -0.011 3.950 3.960 0.002 0.000 0.217 278 G HA3 -0.011 3.950 3.960 0.002 0.000 0.217 278 G C 0.150 175.042 174.900 -0.015 0.000 1.159 278 G CA -0.478 44.533 45.100 -0.149 0.000 0.760 278 G HN 0.093 nan 8.290 nan 0.000 0.550 279 F N 3.013 122.889 119.950 -0.123 0.000 2.504 279 F HA 0.233 4.760 4.527 0.001 0.000 0.369 279 F C 1.119 176.900 175.800 -0.032 0.000 1.082 279 F CA -1.911 56.051 58.000 -0.063 0.000 1.216 279 F CB 1.146 40.126 39.000 -0.034 0.000 1.108 279 F HN 0.147 nan 8.300 nan 0.000 0.554 280 D N 2.755 122.893 120.400 -0.436 0.000 2.340 280 D HA 0.149 4.790 4.640 0.002 0.000 0.220 280 D C 1.603 177.501 176.300 -0.671 0.000 1.039 280 D CA 0.721 54.461 54.000 -0.433 0.000 0.866 280 D CB -0.065 40.618 40.800 -0.196 0.000 0.913 280 D HN 0.888 nan 8.370 nan 0.000 0.523 281 G N 0.081 107.980 108.800 -1.502 0.000 2.213 281 G HA2 -0.264 3.697 3.960 0.002 0.000 0.236 281 G HA3 -0.264 3.697 3.960 0.002 0.000 0.236 281 G C 0.544 175.211 174.900 -0.387 0.000 0.991 281 G CA 0.362 44.818 45.100 -1.073 0.000 0.629 281 G HN 0.800 nan 8.290 nan 0.000 0.517 282 T N -0.932 113.503 114.554 -0.199 0.000 2.898 282 T HA 0.543 4.894 4.350 0.002 0.000 0.301 282 T C 1.340 176.186 174.700 0.244 0.000 1.049 282 T CA 0.678 62.804 62.100 0.043 0.000 1.095 282 T CB 1.628 70.518 68.868 0.036 0.000 0.976 282 T HN 0.310 nan 8.240 nan 0.000 0.539 283 K N 1.058 121.559 120.400 0.168 0.000 2.057 283 K HA -0.158 4.163 4.320 0.002 0.000 0.207 283 K C 2.651 179.394 176.600 0.238 0.000 1.049 283 K CA 1.571 57.978 56.287 0.200 0.000 0.931 283 K CB -0.159 32.402 32.500 0.102 0.000 0.714 283 K HN 0.665 nan 8.250 nan 0.000 0.440 284 Q N 0.116 120.016 119.800 0.168 0.000 2.061 284 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 284 Q C 2.211 178.316 176.000 0.175 0.000 0.984 284 Q CA 1.720 57.607 55.803 0.140 0.000 0.846 284 Q CB -0.196 28.596 28.738 0.089 0.000 0.902 284 Q HN 0.384 nan 8.270 nan 0.000 0.421 285 A N 0.094 123.055 122.820 0.234 0.000 1.933 285 A HA -0.199 4.122 4.320 0.002 0.000 0.218 285 A C 1.829 179.573 177.584 0.266 0.000 1.175 285 A CA 1.125 53.327 52.037 0.275 0.000 0.628 285 A CB -0.776 18.442 19.000 0.364 0.000 0.814 285 A HN 0.465 nan 8.150 nan 0.000 0.444 286 F N 0.900 120.980 119.950 0.216 0.000 2.134 286 F HA -0.074 4.453 4.527 0.000 0.000 0.299 286 F C 2.535 178.350 175.800 0.026 0.000 1.097 286 F CA 1.093 59.024 58.000 -0.115 0.000 1.264 286 F CB -0.386 38.622 39.000 0.013 0.000 1.001 286 F HN 0.248 nan 8.300 nan 0.000 0.479 287 A N -0.428 122.531 122.820 0.231 0.000 1.933 287 A HA -0.198 4.123 4.320 0.002 0.000 0.218 287 A C 2.134 179.784 177.584 0.110 0.000 1.175 287 A CA 1.468 53.635 52.037 0.216 0.000 0.628 287 A CB -0.694 18.400 19.000 0.157 0.000 0.814 287 A HN 0.439 nan 8.150 nan 0.000 0.444 288 Q N -0.275 119.534 119.800 0.015 0.000 2.224 288 Q HA -0.052 4.289 4.340 0.002 0.000 0.203 288 Q C 2.058 177.961 176.000 -0.163 0.000 0.970 288 Q CA 0.874 56.655 55.803 -0.037 0.000 0.865 288 Q CB -0.423 28.308 28.738 -0.011 0.000 0.922 288 Q HN 0.769 nan 8.270 nan 0.000 0.445 289 L N -1.472 119.515 121.223 -0.393 0.000 2.081 289 L HA -0.202 4.139 4.340 0.002 0.000 0.212 289 L C 1.831 178.311 176.870 -0.649 0.000 1.080 289 L CA 1.356 55.800 54.840 -0.660 0.000 0.754 289 L CB -0.607 40.757 42.059 -1.159 0.000 0.893 289 L HN 0.315 nan 8.230 nan 0.000 0.433 290 W N -0.725 120.421 121.300 -0.257 0.000 2.825 290 W HA 0.086 4.747 4.660 0.001 0.000 0.243 290 W C 2.079 178.528 176.519 -0.117 0.000 1.293 290 W CA 0.341 57.566 57.345 -0.199 0.000 1.403 290 W CB -0.189 29.139 29.460 -0.220 0.000 1.134 290 W HN 0.027 nan 8.180 nan 0.000 0.666 291 A N -0.309 122.531 122.820 0.034 0.000 2.387 291 A HA 0.081 4.402 4.320 0.002 0.000 0.234 291 A C -0.010 177.578 177.584 0.006 0.000 1.253 291 A CA -0.202 51.855 52.037 0.033 0.000 0.894 291 A CB -0.492 18.524 19.000 0.026 0.000 0.963 291 A HN 0.069 nan 8.150 nan 0.000 0.508 292 D N 0.442 120.820 120.400 -0.037 0.000 2.458 292 D HA 0.114 4.755 4.640 0.002 0.000 0.243 292 D C 0.613 176.926 176.300 0.021 0.000 1.146 292 D CA 0.670 54.652 54.000 -0.030 0.000 0.877 292 D CB 0.501 41.255 40.800 -0.076 0.000 1.176 292 D HN 0.377 nan 8.370 nan 0.000 0.461 293 E N 1.940 122.164 120.200 0.039 0.000 2.624 293 E HA 0.051 4.402 4.350 0.002 0.000 0.210 293 E C -0.694 175.966 176.600 0.099 0.000 0.997 293 E CA -0.323 56.136 56.400 0.099 0.000 0.999 293 E CB 0.454 30.214 29.700 0.099 0.000 1.040 293 E HN 0.526 nan 8.360 nan 0.000 0.469 294 D N 1.255 121.688 120.400 0.054 0.000 2.493 294 D HA -0.069 4.572 4.640 0.002 0.000 0.240 294 D C 0.527 176.876 176.300 0.081 0.000 1.142 294 D CA 0.873 54.902 54.000 0.048 0.000 0.872 294 D CB 0.259 41.064 40.800 0.009 0.000 1.173 294 D HN -0.007 nan 8.370 nan 0.000 0.467 295 N N 2.206 120.966 118.700 0.100 0.000 2.782 295 N HA -0.295 4.446 4.740 0.002 0.000 0.251 295 N C -1.053 174.566 175.510 0.183 0.000 1.101 295 N CA 0.373 53.510 53.050 0.145 0.000 0.764 295 N CB -1.954 36.611 38.487 0.130 0.000 1.122 295 N HN 0.517 nan 8.380 nan 0.000 0.561 296 Y N 1.023 121.331 120.300 0.013 0.000 2.987 296 Y HA 0.016 4.567 4.550 0.002 0.000 0.339 296 Y C -0.995 174.823 175.900 -0.137 0.000 1.272 296 Y CA 0.227 58.288 58.100 -0.064 0.000 1.562 296 Y CB 0.688 39.110 38.460 -0.062 0.000 1.253 296 Y HN 0.176 nan 8.280 nan 0.000 0.604 297 P HA -0.008 nan 4.420 nan 0.000 0.255 297 P C 0.009 176.847 177.300 -0.770 0.000 1.248 297 P CA 0.663 62.975 63.100 -1.313 0.000 0.807 297 P CB -0.047 30.881 31.700 -1.285 0.000 1.150 298 F N 0.961 120.792 119.950 -0.198 0.000 2.676 298 F HA 0.101 4.629 4.527 0.002 0.000 0.300 298 F C 1.458 177.218 175.800 -0.066 0.000 1.160 298 F CA -0.349 57.584 58.000 -0.111 0.000 1.401 298 F CB -0.893 38.067 39.000 -0.067 0.000 1.037 298 F HN -0.120 nan 8.300 nan 0.000 0.522 299 S N -0.590 115.129 115.700 0.031 0.000 2.624 299 S HA 0.278 4.749 4.470 0.002 0.000 0.263 299 S C 1.511 176.134 174.600 0.038 0.000 1.287 299 S CA -0.706 57.527 58.200 0.055 0.000 0.990 299 S CB 1.034 64.280 63.200 0.077 0.000 0.950 299 S HN 0.229 nan 8.310 nan 0.000 0.561 300 I N -0.101 120.487 120.570 0.031 0.000 2.151 300 I HA -0.153 4.018 4.170 0.002 0.000 0.243 300 I C 1.612 177.761 176.117 0.053 0.000 1.080 300 I CA 1.130 62.446 61.300 0.027 0.000 1.339 300 I CB -0.200 37.782 38.000 -0.032 0.000 1.039 300 I HN 0.669 nan 8.210 nan 0.000 0.409 301 C N 3.591 122.921 119.300 0.050 0.000 2.218 301 C HA 0.246 4.707 4.460 0.002 0.000 0.353 301 C C 0.973 175.983 174.990 0.033 0.000 1.070 301 C CA -0.688 58.365 59.018 0.059 0.000 1.497 301 C CB -1.610 26.173 27.740 0.072 0.000 1.951 301 C HN 0.211 nan 8.230 nan 0.000 0.493 302 R N 3.550 124.046 120.500 -0.007 0.000 2.539 302 R HA 0.590 4.931 4.340 0.002 0.000 0.275 302 R C -0.147 176.094 176.300 -0.098 0.000 1.077 302 R CA 0.030 56.085 56.100 -0.076 0.000 1.097 302 R CB 0.808 31.064 30.300 -0.073 0.000 1.018 302 R HN 0.818 nan 8.270 nan 0.000 0.483 303 A N 3.237 125.913 122.820 -0.241 0.000 2.365 303 A HA 0.252 4.573 4.320 0.002 0.000 0.318 303 A C -1.600 175.863 177.584 -0.202 0.000 1.091 303 A CA -0.640 51.273 52.037 -0.207 0.000 0.763 303 A CB 0.929 19.728 19.000 -0.335 0.000 1.248 303 A HN 0.749 nan 8.150 nan 0.000 0.442 304 Y N 1.333 121.532 120.300 -0.168 0.000 2.442 304 Y HA 0.437 4.988 4.550 0.001 0.000 0.330 304 Y C 0.213 176.027 175.900 -0.144 0.000 1.129 304 Y CA 0.399 58.416 58.100 -0.138 0.000 1.365 304 Y CB 0.537 38.962 38.460 -0.058 0.000 1.233 304 Y HN 0.721 nan 8.280 nan 0.000 0.529 305 E N 5.154 124.934 120.200 -0.700 0.000 2.317 305 E HA 0.168 4.519 4.350 0.002 0.000 0.270 305 E C -1.498 174.726 176.600 -0.627 0.000 0.899 305 E CA -0.837 55.157 56.400 -0.676 0.000 0.814 305 E CB 0.790 30.237 29.700 -0.422 0.000 1.296 305 E HN 0.680 nan 8.360 nan 0.000 0.404 306 E N 2.715 122.486 120.200 -0.716 0.000 2.480 306 E HA 0.196 4.547 4.350 0.002 0.000 0.258 306 E C 0.870 177.386 176.600 -0.140 0.000 0.984 306 E CA 1.984 58.197 56.400 -0.311 0.000 0.930 306 E CB 0.438 30.050 29.700 -0.146 0.000 0.936 306 E HN 0.783 nan 8.360 nan 0.000 0.466 307 G N 3.971 112.744 108.800 -0.044 0.000 2.175 307 G HA2 -0.320 3.641 3.960 0.002 0.000 0.244 307 G HA3 -0.320 3.641 3.960 0.002 0.000 0.244 307 G C 0.814 175.715 174.900 0.001 0.000 0.982 307 G CA 0.585 45.679 45.100 -0.009 0.000 0.641 307 G HN 0.583 nan 8.290 nan 0.000 0.527 308 K N -1.020 119.361 120.400 -0.031 0.000 2.638 308 K HA 0.399 4.720 4.320 0.002 0.000 0.207 308 K C 0.565 177.191 176.600 0.043 0.000 1.429 308 K CA 0.701 56.994 56.287 0.011 0.000 0.957 308 K CB 0.702 33.130 32.500 -0.121 0.000 1.733 308 K HN 0.363 nan 8.250 nan 0.000 0.474 309 S N 0.454 116.063 115.700 -0.152 0.000 2.552 309 S HA 0.361 4.832 4.470 0.002 0.000 0.314 309 S C 0.043 174.662 174.600 0.031 0.000 1.099 309 S CA -0.648 57.486 58.200 -0.110 0.000 1.070 309 S CB 1.321 64.265 63.200 -0.427 0.000 0.998 309 S HN 0.263 nan 8.310 nan 0.000 0.474 310 R N 2.965 123.518 120.500 0.088 0.000 2.200 310 R HA 0.238 4.579 4.340 0.002 0.000 0.208 310 R C 1.212 177.554 176.300 0.071 0.000 1.033 310 R CA 0.690 56.892 56.100 0.171 0.000 1.000 310 R CB 0.117 30.496 30.300 0.132 0.000 0.906 310 R HN 0.610 nan 8.270 nan 0.000 0.462 311 G N -0.646 108.109 108.800 -0.076 0.000 2.816 311 G HA2 0.755 4.716 3.960 0.002 0.000 0.288 311 G HA3 0.755 4.716 3.960 0.002 0.000 0.288 311 G C -1.601 173.257 174.900 -0.070 0.000 1.334 311 G CA -0.317 44.676 45.100 -0.179 0.000 0.978 311 G HN 0.187 nan 8.290 nan 0.000 0.493 312 A N -1.109 121.663 122.820 -0.079 0.000 2.593 312 A HA 0.789 5.110 4.320 0.002 0.000 0.290 312 A C -0.225 177.327 177.584 -0.054 0.000 1.126 312 A CA -0.522 51.492 52.037 -0.039 0.000 0.695 312 A CB 1.007 20.021 19.000 0.024 0.000 1.290 312 A HN 0.753 nan 8.150 nan 0.000 0.414 313 T N 1.953 116.488 114.554 -0.032 0.000 2.799 313 T HA 0.326 4.677 4.350 0.002 0.000 0.296 313 T C 1.093 175.810 174.700 0.028 0.000 0.947 313 T CA 0.299 62.382 62.100 -0.029 0.000 1.141 313 T CB -0.216 68.647 68.868 -0.008 0.000 0.891 313 T HN 0.431 nan 8.240 nan 0.000 0.533 314 L N 3.194 124.457 121.223 0.067 0.000 2.515 314 L HA 0.390 4.731 4.340 0.002 0.000 0.223 314 L C 0.206 177.279 176.870 0.339 0.000 1.079 314 L CA 0.144 55.112 54.840 0.214 0.000 0.857 314 L CB 0.067 42.334 42.059 0.346 0.000 1.050 314 L HN 0.686 nan 8.230 nan 0.000 0.476 315 F N -2.353 117.682 119.950 0.141 0.000 2.770 315 F HA 0.439 4.967 4.527 0.001 0.000 0.313 315 F C -1.535 174.251 175.800 -0.022 0.000 1.154 315 F CA -1.246 56.775 58.000 0.035 0.000 0.923 315 F CB 1.125 40.128 39.000 0.004 0.000 1.301 315 F HN -0.225 nan 8.300 nan 0.000 0.449 316 N N 2.098 120.808 118.700 0.017 0.000 2.238 316 N HA 0.656 5.397 4.740 0.002 0.000 0.302 316 N C -2.114 173.302 175.510 -0.157 0.000 1.072 316 N CA -0.477 52.432 53.050 -0.234 0.000 0.792 316 N CB 2.721 41.056 38.487 -0.253 0.000 1.425 316 N HN 0.932 nan 8.380 nan 0.000 0.478 317 I N 3.502 123.857 120.570 -0.359 0.000 2.582 317 I HA 0.505 4.676 4.170 0.002 0.000 0.292 317 I C -1.318 174.387 176.117 -0.687 0.000 1.066 317 I CA -0.836 60.187 61.300 -0.461 0.000 1.053 317 I CB 1.757 39.536 38.000 -0.367 0.000 1.241 317 I HN 0.506 nan 8.210 nan 0.000 0.421 318 I N 7.319 127.499 120.570 -0.650 0.000 2.447 318 I HA 0.282 4.453 4.170 0.002 0.000 0.287 318 I C -1.424 174.344 176.117 -0.581 0.000 1.023 318 I CA -0.592 60.425 61.300 -0.472 0.000 1.083 318 I CB 1.622 39.541 38.000 -0.135 0.000 1.245 318 I HN 0.402 nan 8.210 nan 0.000 0.434 319 Y N 3.699 123.835 120.300 -0.273 0.000 2.367 319 Y HA 0.223 4.774 4.550 0.002 0.000 0.342 319 Y C 0.377 176.021 175.900 -0.426 0.000 0.979 319 Y CA -0.889 56.950 58.100 -0.435 0.000 1.161 319 Y CB 0.413 38.532 38.460 -0.569 0.000 1.155 319 Y HN 0.414 nan 8.280 nan 0.000 0.503 320 D N 2.913 123.227 120.400 -0.144 0.000 2.453 320 D HA 0.031 4.672 4.640 0.002 0.000 0.223 320 D C 0.931 177.230 176.300 -0.000 0.000 1.183 320 D CA 0.182 54.136 54.000 -0.078 0.000 0.933 320 D CB 0.102 40.890 40.800 -0.019 0.000 1.038 320 D HN 0.625 nan 8.370 nan 0.000 0.513 321 H N 2.625 121.742 119.070 0.078 0.000 2.387 321 H HA -0.115 4.442 4.556 0.002 0.000 0.299 321 H C 1.741 177.133 175.328 0.107 0.000 1.090 321 H CA 1.447 57.565 56.048 0.117 0.000 1.332 321 H CB 0.066 29.876 29.762 0.080 0.000 1.386 321 H HN 0.566 nan 8.280 nan 0.000 0.516 322 A N 1.182 124.111 122.820 0.181 0.000 1.978 322 A HA -0.163 4.158 4.320 0.002 0.000 0.220 322 A C 2.302 179.959 177.584 0.120 0.000 1.170 322 A CA 1.348 53.461 52.037 0.125 0.000 0.636 322 A CB -0.134 18.915 19.000 0.081 0.000 0.810 322 A HN 0.279 nan 8.150 nan 0.000 0.448 323 R N -2.260 118.316 120.500 0.128 0.000 2.397 323 R HA 0.194 4.535 4.340 0.002 0.000 0.241 323 R C 0.174 176.583 176.300 0.181 0.000 0.914 323 R CA 0.182 56.357 56.100 0.125 0.000 1.071 323 R CB 0.152 30.510 30.300 0.097 0.000 1.116 323 R HN 0.531 nan 8.270 nan 0.000 0.524 324 R N 2.131 122.778 120.500 0.245 0.000 3.251 324 R HA -0.188 4.153 4.340 0.002 0.000 0.249 324 R C -1.271 175.341 176.300 0.521 0.000 0.949 324 R CA 0.826 57.161 56.100 0.390 0.000 0.645 324 R CB -1.138 29.336 30.300 0.291 0.000 1.065 324 R HN 0.329 nan 8.270 nan 0.000 0.452 325 E N -0.563 119.873 120.200 0.393 0.000 2.288 325 E HA 0.687 5.038 4.350 0.002 0.000 0.268 325 E C -1.133 175.458 176.600 -0.014 0.000 0.885 325 E CA -0.521 56.035 56.400 0.260 0.000 0.767 325 E CB 2.051 31.817 29.700 0.111 0.000 1.220 325 E HN 0.365 nan 8.360 nan 0.000 0.427 326 A N 1.772 124.441 122.820 -0.251 0.000 2.335 326 A HA 0.523 4.844 4.320 0.002 0.000 0.304 326 A C -0.667 176.688 177.584 -0.382 0.000 1.118 326 A CA -0.621 51.092 52.037 -0.541 0.000 0.757 326 A CB 1.323 19.701 19.000 -1.037 0.000 1.188 326 A HN 0.449 nan 8.150 nan 0.000 0.460 327 T N 2.131 116.462 114.554 -0.372 0.000 2.767 327 T HA 0.509 4.860 4.350 0.002 0.000 0.284 327 T C -0.235 174.188 174.700 -0.462 0.000 0.973 327 T CA -0.198 61.696 62.100 -0.344 0.000 0.996 327 T CB 1.031 69.765 68.868 -0.224 0.000 0.927 327 T HN 0.429 nan 8.240 nan 0.000 0.456 328 V N 4.903 124.422 119.914 -0.658 0.000 2.459 328 V HA 0.507 4.628 4.120 0.002 0.000 0.295 328 V C 0.107 175.824 176.094 -0.628 0.000 1.029 328 V CA -0.909 60.951 62.300 -0.733 0.000 0.874 328 V CB 1.630 32.752 31.823 -1.168 0.000 0.985 328 V HN 0.727 nan 8.190 nan 0.000 0.438 329 R N 3.604 123.912 120.500 -0.320 0.000 2.360 329 R HA 0.523 4.864 4.340 0.002 0.000 0.318 329 R C -1.058 175.218 176.300 -0.041 0.000 0.950 329 R CA -0.817 55.178 56.100 -0.174 0.000 0.837 329 R CB 1.864 32.100 30.300 -0.106 0.000 1.165 329 R HN 0.541 nan 8.270 nan 0.000 0.458 330 L N 2.688 123.906 121.223 -0.008 0.000 2.371 330 L HA 0.478 4.819 4.340 0.002 0.000 0.272 330 L C 0.797 177.723 176.870 0.093 0.000 1.124 330 L CA 1.409 56.303 54.840 0.090 0.000 0.816 330 L CB 1.032 43.148 42.059 0.095 0.000 1.129 330 L HN 0.869 nan 8.230 nan 0.000 0.448 331 G N 4.386 113.264 108.800 0.130 0.000 2.584 331 G HA2 -0.223 3.738 3.960 0.002 0.000 0.229 331 G HA3 -0.223 3.738 3.960 0.002 0.000 0.229 331 G C -0.397 174.550 174.900 0.079 0.000 1.320 331 G CA -0.190 44.970 45.100 0.099 0.000 0.891 331 G HN 0.815 nan 8.290 nan 0.000 0.573 332 R N 0.986 121.524 120.500 0.064 0.000 2.298 332 R HA 0.347 4.688 4.340 0.002 0.000 0.310 332 R C -1.703 174.627 176.300 0.049 0.000 1.068 332 R CA -1.137 54.997 56.100 0.056 0.000 0.957 332 R CB 1.124 31.463 30.300 0.065 0.000 1.003 332 R HN 0.226 nan 8.270 nan 0.000 0.454 333 P HA -0.148 nan 4.420 nan 0.000 0.225 333 P C 1.043 178.368 177.300 0.041 0.000 1.148 333 P CA 1.196 64.323 63.100 0.044 0.000 0.779 333 P CB 0.195 31.940 31.700 0.074 0.000 0.780 334 T N -3.521 111.060 114.554 0.045 0.000 2.881 334 T HA -0.116 4.235 4.350 0.002 0.000 0.270 334 T C 0.769 175.485 174.700 0.027 0.000 1.068 334 T CA 0.961 63.081 62.100 0.034 0.000 1.131 334 T CB -0.753 68.138 68.868 0.039 0.000 0.871 334 T HN 0.175 nan 8.240 nan 0.000 0.479 335 N N -0.120 118.599 118.700 0.032 0.000 2.946 335 N HA 0.245 4.986 4.740 0.002 0.000 0.213 335 N C -3.802 171.727 175.510 0.031 0.000 1.440 335 N CA -1.348 51.719 53.050 0.027 0.000 0.745 335 N CB 0.479 38.982 38.487 0.026 0.000 1.471 335 N HN 0.098 nan 8.380 nan 0.000 0.569 336 P HA 0.202 nan 4.420 nan 0.000 0.268 336 P C 0.375 177.694 177.300 0.032 0.000 1.205 336 P CA 0.035 63.151 63.100 0.026 0.000 0.771 336 P CB 1.138 32.842 31.700 0.007 0.000 0.858 337 D N 0.850 121.275 120.400 0.043 0.000 2.149 337 D HA -0.075 4.566 4.640 0.002 0.000 0.201 337 D C 0.792 177.121 176.300 0.049 0.000 0.972 337 D CA 1.429 55.457 54.000 0.046 0.000 0.835 337 D CB 0.330 41.163 40.800 0.054 0.000 0.966 337 D HN 0.666 nan 8.370 nan 0.000 0.476 338 E N -1.381 118.852 120.200 0.055 0.000 2.437 338 E HA 0.484 4.835 4.350 0.002 0.000 0.280 338 E C -1.280 175.345 176.600 0.042 0.000 1.044 338 E CA -0.876 55.568 56.400 0.073 0.000 0.826 338 E CB 1.928 31.702 29.700 0.124 0.000 1.358 338 E HN -0.097 nan 8.360 nan 0.000 0.459 339 M N 1.941 121.575 119.600 0.057 0.000 2.371 339 M HA 0.586 5.067 4.480 0.002 0.000 0.287 339 M C -2.128 174.198 176.300 0.044 0.000 1.149 339 M CA -0.589 54.674 55.300 -0.062 0.000 0.929 339 M CB 1.723 34.290 32.600 -0.056 0.000 1.683 339 M HN 0.671 nan 8.290 nan 0.000 0.470 340 F N 2.069 121.972 119.950 -0.077 0.000 2.686 340 F HA 0.853 5.381 4.527 0.002 0.000 0.311 340 F C -2.043 173.693 175.800 -0.107 0.000 1.128 340 F CA -1.130 56.818 58.000 -0.087 0.000 0.946 340 F CB 0.918 39.857 39.000 -0.103 0.000 1.336 340 F HN 0.157 nan 8.300 nan 0.000 0.457 341 V N 2.949 122.938 119.914 0.125 0.000 2.459 341 V HA 0.491 4.612 4.120 0.002 0.000 0.295 341 V C -0.176 175.975 176.094 0.094 0.000 1.029 341 V CA -0.706 61.608 62.300 0.023 0.000 0.874 341 V CB 1.633 33.458 31.823 0.004 0.000 0.985 341 V HN 0.783 nan 8.190 nan 0.000 0.438 342 M N 6.147 125.771 119.600 0.040 0.000 2.300 342 M HA 0.714 5.195 4.480 0.002 0.000 0.348 342 M C -0.208 176.130 176.300 0.065 0.000 1.151 342 M CA -0.426 54.892 55.300 0.030 0.000 1.046 342 M CB 1.726 34.357 32.600 0.051 0.000 1.647 342 M HN 0.812 nan 8.290 nan 0.000 0.451 343 R N 1.211 121.664 120.500 -0.077 0.000 2.710 343 R HA 0.680 5.021 4.340 0.002 0.000 0.270 343 R C -1.961 174.147 176.300 -0.321 0.000 1.021 343 R CA -0.849 55.190 56.100 -0.102 0.000 0.889 343 R CB 1.275 31.601 30.300 0.044 0.000 1.243 343 R HN 0.375 nan 8.270 nan 0.000 0.464 344 F N 1.296 121.260 119.950 0.022 0.000 2.399 344 F HA 0.303 4.831 4.527 0.002 0.000 0.334 344 F C 0.493 176.296 175.800 0.005 0.000 1.097 344 F CA -0.034 57.955 58.000 -0.019 0.000 1.076 344 F CB 1.204 40.148 39.000 -0.094 0.000 1.162 344 F HN 0.671 nan 8.300 nan 0.000 0.495 345 D N 0.301 120.814 120.400 0.188 0.000 2.494 345 D HA 0.193 4.834 4.640 0.002 0.000 0.259 345 D C 0.615 176.975 176.300 0.100 0.000 1.109 345 D CA -0.564 53.504 54.000 0.114 0.000 1.040 345 D CB 0.429 41.273 40.800 0.073 0.000 1.175 345 D HN 0.570 nan 8.370 nan 0.000 0.584 346 E N -0.778 119.460 120.200 0.065 0.000 2.118 346 E HA -0.239 4.112 4.350 0.002 0.000 0.195 346 E C 1.326 177.951 176.600 0.041 0.000 0.992 346 E CA 1.327 57.755 56.400 0.046 0.000 0.804 346 E CB 0.090 29.810 29.700 0.033 0.000 0.741 346 E HN 0.514 nan 8.360 nan 0.000 0.458 347 E N 1.036 121.264 120.200 0.046 0.000 2.106 347 E HA -0.164 4.187 4.350 0.002 0.000 0.192 347 E C 1.490 178.121 176.600 0.051 0.000 0.984 347 E CA 1.149 57.574 56.400 0.041 0.000 0.806 347 E CB -0.004 29.718 29.700 0.038 0.000 0.750 347 E HN 0.155 nan 8.360 nan 0.000 0.458 348 D N 0.408 120.859 120.400 0.085 0.000 2.123 348 D HA -0.166 4.475 4.640 0.002 0.000 0.196 348 D C 1.642 177.961 176.300 0.030 0.000 0.992 348 D CA 1.148 55.213 54.000 0.109 0.000 0.833 348 D CB -0.117 40.842 40.800 0.265 0.000 0.954 348 D HN 0.408 nan 8.370 nan 0.000 0.455 349 E N 0.199 120.410 120.200 0.017 0.000 2.107 349 E HA -0.091 4.260 4.350 0.002 0.000 0.191 349 E C 2.169 178.757 176.600 -0.019 0.000 0.982 349 E CA 0.199 56.582 56.400 -0.029 0.000 0.809 349 E CB 0.093 29.782 29.700 -0.018 0.000 0.756 349 E HN 0.116 nan 8.360 nan 0.000 0.459 350 R N 0.775 121.275 120.500 0.000 0.000 2.081 350 R HA -0.148 4.193 4.340 0.002 0.000 0.235 350 R C 2.486 178.785 176.300 -0.001 0.000 1.131 350 R CA 1.612 57.712 56.100 0.001 0.000 0.960 350 R CB -0.250 30.055 30.300 0.008 0.000 0.856 350 R HN 0.015 nan 8.270 nan 0.000 0.436 351 S N -0.224 115.478 115.700 0.005 0.000 2.359 351 S HA -0.148 4.323 4.470 0.002 0.000 0.224 351 S C 1.983 176.578 174.600 -0.007 0.000 1.035 351 S CA 1.314 59.517 58.200 0.006 0.000 1.018 351 S CB -0.277 62.935 63.200 0.020 0.000 0.876 351 S HN 0.541 nan 8.310 nan 0.000 0.448 352 A N 0.799 123.603 122.820 -0.027 0.000 1.972 352 A HA 0.101 4.422 4.320 0.002 0.000 0.219 352 A C 2.037 179.600 177.584 -0.036 0.000 1.169 352 A CA 1.284 53.294 52.037 -0.046 0.000 0.635 352 A CB -0.558 18.387 19.000 -0.093 0.000 0.810 352 A HN 0.597 nan 8.150 nan 0.000 0.446 353 L N -1.351 119.855 121.223 -0.028 0.000 2.592 353 L HA 0.079 4.420 4.340 0.002 0.000 0.227 353 L C 0.874 177.737 176.870 -0.013 0.000 1.127 353 L CA 0.354 55.181 54.840 -0.022 0.000 0.884 353 L CB -0.253 41.794 42.059 -0.020 0.000 1.065 353 L HN 0.530 nan 8.230 nan 0.000 0.457 354 N N 0.299 118.993 118.700 -0.009 0.000 2.735 354 N HA -0.194 4.547 4.740 0.002 0.000 0.248 354 N C -0.181 175.327 175.510 -0.002 0.000 1.083 354 N CA 0.698 53.746 53.050 -0.003 0.000 0.703 354 N CB -0.619 37.866 38.487 -0.003 0.000 1.005 354 N HN 0.431 nan 8.380 nan 0.000 0.550 355 A N 0.000 122.819 122.820 -0.002 0.000 2.254 355 A HA 0.000 4.321 4.320 0.002 0.000 0.244 355 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 355 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 355 A HN 0.000 nan 8.150 nan 0.000 0.486