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 3bfx_1_B DATA FIRST_RESID 12 DATA SEQUENCE KLKEVEGTLL QPATVDNWSQ IQSFEAKPDD LLICTYPKAG TTWIQEIVDM DATA SEQUENCE IEQNGXXXXX XXXXXXXXHP FIEWARPPQP SGVEKAKAMP SPRILKTHLS DATA SEQUENCE TQLLPPSFWE NNCKFLYVAR NAKDCMVSYY HFQRMNHMLP DPGTWEEYFE DATA SEQUENCE TFINGKVVWG SWFDHVKGWW EMKDRHQILF LFYEDIKRDP KHEIRKVMQF DATA SEQUENCE MGKKXXETVL DKIVQETSFE KMXXXXXXXX XXXXXXXXXX XXXXFMRKGT DATA SEQUENCE VGDWKNHFTV AQNERFDEIY RRKMEGTSIN FSMEL 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.570 176.600 -0.050 0.000 0.988 12 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 12 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 13 L N 1.756 122.943 121.223 -0.059 0.000 2.333 13 L HA 0.600 4.939 4.340 -0.002 0.000 0.263 13 L C -0.684 176.131 176.870 -0.091 0.000 1.014 13 L CA -0.582 54.208 54.840 -0.083 0.000 0.820 13 L CB 1.953 43.963 42.059 -0.082 0.000 1.352 13 L HN 0.109 nan 8.230 nan 0.000 0.421 14 K N 0.271 120.599 120.400 -0.120 0.000 2.331 14 K HA 0.727 5.046 4.320 -0.002 0.000 0.238 14 K C -1.201 175.303 176.600 -0.159 0.000 1.058 14 K CA -0.834 55.377 56.287 -0.126 0.000 0.871 14 K CB 2.556 34.979 32.500 -0.128 0.000 1.292 14 K HN 0.676 nan 8.250 nan 0.000 0.470 15 E N -0.645 119.454 120.200 -0.170 0.000 2.383 15 E HA 0.497 4.846 4.350 -0.002 0.000 0.275 15 E C -1.396 175.044 176.600 -0.266 0.000 0.918 15 E CA -1.047 55.235 56.400 -0.197 0.000 0.764 15 E CB 1.977 31.599 29.700 -0.130 0.000 1.252 15 E HN 0.090 nan 8.360 nan 0.000 0.449 16 V N 2.000 121.712 119.914 -0.336 0.000 2.444 16 V HA 0.225 4.344 4.120 -0.002 0.000 0.294 16 V C 0.000 175.968 176.094 -0.211 0.000 1.022 16 V CA -0.621 61.430 62.300 -0.415 0.000 0.850 16 V CB 0.845 32.111 31.823 -0.927 0.000 0.992 16 V HN 0.990 nan 8.190 nan 0.000 0.426 17 E N 3.559 123.685 120.200 -0.123 0.000 2.360 17 E HA -0.290 4.059 4.350 -0.002 0.000 0.238 17 E C 1.280 177.862 176.600 -0.029 0.000 1.186 17 E CA 0.676 57.050 56.400 -0.042 0.000 0.719 17 E CB -1.084 28.622 29.700 0.009 0.000 1.236 17 E HN 1.511 nan 8.360 nan 0.000 0.386 18 G N -0.798 107.973 108.800 -0.049 0.000 2.179 18 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.260 18 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.260 18 G C 0.312 175.198 174.900 -0.024 0.000 0.977 18 G CA 0.600 45.682 45.100 -0.030 0.000 0.641 18 G HN 0.311 nan 8.290 nan 0.000 0.533 19 T N 2.348 116.877 114.554 -0.040 0.000 2.749 19 T HA 0.574 4.923 4.350 -0.002 0.000 0.287 19 T C 0.238 174.886 174.700 -0.087 0.000 0.970 19 T CA -0.578 61.512 62.100 -0.016 0.000 0.980 19 T CB 1.644 70.532 68.868 0.034 0.000 0.924 19 T HN 0.163 nan 8.240 nan 0.000 0.456 20 L N 4.524 125.707 121.223 -0.067 0.000 2.455 20 L HA 0.385 4.724 4.340 -0.002 0.000 0.272 20 L C -0.027 176.710 176.870 -0.221 0.000 1.174 20 L CA 0.396 55.164 54.840 -0.120 0.000 0.869 20 L CB -0.399 41.615 42.059 -0.074 0.000 1.130 20 L HN 0.559 nan 8.230 nan 0.000 0.474 21 L N 2.518 123.571 121.223 -0.283 0.000 2.359 21 L HA 0.403 4.742 4.340 -0.002 0.000 0.256 21 L C -0.198 176.476 176.870 -0.326 0.000 1.026 21 L CA -1.137 53.448 54.840 -0.425 0.000 0.828 21 L CB 1.789 43.606 42.059 -0.403 0.000 1.406 21 L HN 0.416 nan 8.230 nan 0.000 0.413 22 Q N 1.396 120.978 119.800 -0.363 0.000 2.315 22 Q HA 0.023 4.362 4.340 -0.002 0.000 0.289 22 Q C -1.758 174.140 176.000 -0.170 0.000 1.044 22 Q CA -1.130 54.542 55.803 -0.218 0.000 0.920 22 Q CB 0.704 29.335 28.738 -0.178 0.000 1.214 22 Q HN 0.279 nan 8.270 nan 0.000 0.392 23 P HA -0.203 nan 4.420 nan 0.000 0.216 23 P C 0.818 178.056 177.300 -0.104 0.000 1.150 23 P CA 2.069 65.104 63.100 -0.109 0.000 0.843 23 P CB 0.199 31.847 31.700 -0.087 0.000 0.787 24 A N -1.229 121.513 122.820 -0.129 0.000 1.933 24 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 24 A C 2.224 179.733 177.584 -0.124 0.000 1.175 24 A CA 2.235 54.181 52.037 -0.152 0.000 0.628 24 A CB -1.827 17.027 19.000 -0.243 0.000 0.814 24 A HN 0.147 nan 8.150 nan 0.000 0.444 25 T N -0.157 114.328 114.554 -0.115 0.000 2.674 25 T HA -0.140 4.209 4.350 -0.002 0.000 0.265 25 T C 1.900 176.674 174.700 0.123 0.000 1.039 25 T CA 1.796 63.898 62.100 0.003 0.000 1.150 25 T CB -0.505 68.360 68.868 -0.005 0.000 0.864 25 T HN 0.173 nan 8.240 nan 0.000 0.427 26 V N 2.126 122.040 119.914 -0.001 0.000 2.392 26 V HA -0.163 3.956 4.120 -0.002 0.000 0.249 26 V C 2.207 178.345 176.094 0.073 0.000 1.059 26 V CA 1.685 63.973 62.300 -0.020 0.000 1.051 26 V CB -0.623 31.104 31.823 -0.160 0.000 0.658 26 V HN 0.414 nan 8.190 nan 0.000 0.455 27 D N -0.204 120.211 120.400 0.024 0.000 2.264 27 D HA -0.117 4.522 4.640 -0.002 0.000 0.208 27 D C 1.756 178.094 176.300 0.064 0.000 0.966 27 D CA 0.954 54.970 54.000 0.027 0.000 0.864 27 D CB -0.356 40.433 40.800 -0.019 0.000 0.933 27 D HN 0.510 nan 8.370 nan 0.000 0.499 28 N N -0.384 118.371 118.700 0.091 0.000 2.251 28 N HA -0.031 4.708 4.740 -0.002 0.000 0.217 28 N C 1.155 176.757 175.510 0.154 0.000 1.124 28 N CA -0.342 52.760 53.050 0.086 0.000 0.843 28 N CB 0.198 38.700 38.487 0.024 0.000 1.024 28 N HN 0.231 nan 8.380 nan 0.000 0.501 29 W N 0.880 122.181 121.300 0.001 0.000 2.363 29 W HA -0.130 4.529 4.660 -0.001 0.000 0.296 29 W C 1.461 178.007 176.519 0.044 0.000 1.212 29 W CA 0.870 58.230 57.345 0.026 0.000 1.260 29 W CB 0.173 29.646 29.460 0.022 0.000 1.131 29 W HN 0.125 nan 8.180 nan 0.000 0.530 30 S N 0.049 115.808 115.700 0.100 0.000 2.356 30 S HA -0.306 4.163 4.470 -0.002 0.000 0.223 30 S C 1.673 176.248 174.600 -0.041 0.000 1.032 30 S CA 1.739 59.949 58.200 0.017 0.000 1.005 30 S CB -0.627 62.607 63.200 0.056 0.000 0.867 30 S HN 0.418 nan 8.310 nan 0.000 0.449 31 Q N 0.592 120.383 119.800 -0.014 0.000 2.084 31 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 31 Q C 2.066 178.049 176.000 -0.027 0.000 0.978 31 Q CA 1.283 57.085 55.803 -0.003 0.000 0.844 31 Q CB -0.223 28.530 28.738 0.024 0.000 0.898 31 Q HN 0.521 nan 8.270 nan 0.000 0.426 32 I N 0.714 121.213 120.570 -0.118 0.000 2.179 32 I HA -0.300 3.869 4.170 -0.002 0.000 0.242 32 I C 2.415 178.388 176.117 -0.240 0.000 1.088 32 I CA 1.021 62.201 61.300 -0.199 0.000 1.357 32 I CB -0.267 37.513 38.000 -0.367 0.000 1.051 32 I HN 0.258 nan 8.210 nan 0.000 0.409 33 Q N 0.244 119.792 119.800 -0.421 0.000 2.291 33 Q HA -0.133 4.206 4.340 -0.002 0.000 0.205 33 Q C 2.314 178.259 176.000 -0.093 0.000 0.970 33 Q CA 1.718 57.343 55.803 -0.297 0.000 0.876 33 Q CB -0.411 28.125 28.738 -0.335 0.000 0.935 33 Q HN 0.600 nan 8.270 nan 0.000 0.455 34 S N -0.712 114.954 115.700 -0.058 0.000 2.593 34 S HA 0.018 4.487 4.470 -0.002 0.000 0.217 34 S C 0.487 175.081 174.600 -0.010 0.000 0.966 34 S CA -0.616 57.569 58.200 -0.026 0.000 0.914 34 S CB -0.420 62.766 63.200 -0.022 0.000 0.776 34 S HN 0.197 nan 8.310 nan 0.000 0.523 35 F N 3.701 123.577 119.950 -0.122 0.000 2.607 35 F HA 0.220 4.746 4.527 -0.001 0.000 0.374 35 F C 0.239 175.915 175.800 -0.206 0.000 1.104 35 F CA -0.179 57.741 58.000 -0.134 0.000 1.296 35 F CB 0.458 39.396 39.000 -0.103 0.000 1.085 35 F HN 0.098 nan 8.300 nan 0.000 0.584 36 E N 5.945 125.490 120.200 -1.093 0.000 2.055 36 E HA 0.370 4.720 4.350 -0.002 0.000 0.274 36 E C -0.122 175.742 176.600 -1.227 0.000 0.949 36 E CA -0.443 55.441 56.400 -0.861 0.000 0.775 36 E CB 1.173 30.557 29.700 -0.528 0.000 1.097 36 E HN 0.723 nan 8.360 nan 0.000 0.404 37 A N 3.893 126.151 122.820 -0.938 0.000 2.406 37 A HA 0.298 4.617 4.320 -0.002 0.000 0.243 37 A C 0.217 177.554 177.584 -0.411 0.000 1.082 37 A CA -0.018 51.578 52.037 -0.736 0.000 0.786 37 A CB 0.511 19.017 19.000 -0.823 0.000 1.029 37 A HN 0.451 nan 8.150 nan 0.000 0.495 38 K N 1.358 121.607 120.400 -0.251 0.000 2.318 38 K HA 0.402 4.721 4.320 -0.002 0.000 0.249 38 K C -2.213 174.332 176.600 -0.093 0.000 0.942 38 K CA -1.833 54.362 56.287 -0.154 0.000 0.808 38 K CB 1.835 34.261 32.500 -0.123 0.000 1.189 38 K HN 0.250 nan 8.250 nan 0.000 0.428 39 P HA -0.224 nan 4.420 nan 0.000 0.216 39 P C 0.202 177.476 177.300 -0.044 0.000 1.150 39 P CA 1.468 64.546 63.100 -0.036 0.000 0.843 39 P CB 0.126 31.809 31.700 -0.027 0.000 0.787 40 D N -2.446 117.922 120.400 -0.053 0.000 2.358 40 D HA 0.025 4.664 4.640 -0.002 0.000 0.224 40 D C -0.164 176.093 176.300 -0.072 0.000 1.123 40 D CA -0.130 53.831 54.000 -0.064 0.000 0.833 40 D CB -0.827 39.938 40.800 -0.057 0.000 0.946 40 D HN 0.047 nan 8.370 nan 0.000 0.505 41 D N 0.873 121.236 120.400 -0.061 0.000 2.399 41 D HA 0.210 4.849 4.640 -0.002 0.000 0.241 41 D C -0.249 175.986 176.300 -0.108 0.000 1.133 41 D CA -0.230 53.745 54.000 -0.041 0.000 0.890 41 D CB 1.300 42.122 40.800 0.037 0.000 1.201 41 D HN 0.128 nan 8.370 nan 0.000 0.432 42 L N 3.096 124.255 121.223 -0.108 0.000 2.325 42 L HA 0.436 4.775 4.340 -0.002 0.000 0.281 42 L C -1.638 175.146 176.870 -0.143 0.000 1.004 42 L CA -0.812 53.939 54.840 -0.147 0.000 0.823 42 L CB 1.434 43.411 42.059 -0.137 0.000 1.236 42 L HN 0.202 nan 8.230 nan 0.000 0.415 43 L N 6.454 127.560 121.223 -0.196 0.000 2.305 43 L HA 0.590 4.929 4.340 -0.002 0.000 0.284 43 L C -0.800 175.984 176.870 -0.143 0.000 1.013 43 L CA -0.101 54.625 54.840 -0.191 0.000 0.819 43 L CB 1.113 42.978 42.059 -0.323 0.000 1.227 43 L HN 0.565 nan 8.230 nan 0.000 0.417 44 I N 4.810 125.260 120.570 -0.200 0.000 2.371 44 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 44 I C -0.679 175.245 176.117 -0.321 0.000 1.028 44 I CA -0.259 60.897 61.300 -0.240 0.000 1.345 44 I CB 0.654 38.498 38.000 -0.259 0.000 1.407 44 I HN 0.575 nan 8.210 nan 0.000 0.501 45 C N 4.322 123.377 119.300 -0.409 0.000 2.431 45 C HA 0.749 5.208 4.460 -0.002 0.000 0.321 45 C C 0.204 174.756 174.990 -0.730 0.000 1.202 45 C CA -0.579 58.116 59.018 -0.540 0.000 1.398 45 C CB 0.960 28.195 27.740 -0.841 0.000 2.047 45 C HN 0.849 nan 8.230 nan 0.000 0.465 46 T N -0.430 113.819 114.554 -0.508 0.000 2.894 46 T HA 0.533 4.882 4.350 -0.002 0.000 0.309 46 T C -0.995 173.508 174.700 -0.329 0.000 1.208 46 T CA -0.533 61.233 62.100 -0.557 0.000 1.016 46 T CB 1.109 69.761 68.868 -0.360 0.000 1.192 46 T HN 0.552 nan 8.240 nan 0.000 0.491 47 Y N 2.845 122.767 120.300 -0.630 0.000 2.397 47 Y HA 0.403 4.952 4.550 -0.002 0.000 0.335 47 Y C -2.370 173.176 175.900 -0.591 0.000 1.213 47 Y CA -1.494 56.139 58.100 -0.779 0.000 1.391 47 Y CB 0.512 38.632 38.460 -0.567 0.000 1.293 47 Y HN 0.457 nan 8.280 nan 0.000 0.557 48 P HA -0.039 nan 4.420 nan 0.000 0.264 48 P C -0.669 176.205 177.300 -0.710 0.000 1.183 48 P CA 0.710 63.057 63.100 -1.254 0.000 0.763 48 P CB 0.400 31.275 31.700 -1.374 0.000 0.807 49 K N 0.828 120.919 120.400 -0.516 0.000 3.548 49 K HA -0.199 4.120 4.320 -0.002 0.000 0.296 49 K C 1.035 177.553 176.600 -0.137 0.000 1.324 49 K CA 1.539 57.665 56.287 -0.268 0.000 0.976 49 K CB -2.761 29.619 32.500 -0.200 0.000 1.294 49 K HN 0.560 nan 8.250 nan 0.000 0.464 50 A N 0.536 123.294 122.820 -0.102 0.000 2.206 50 A HA 0.461 4.780 4.320 -0.002 0.000 0.211 50 A C 1.397 179.008 177.584 0.046 0.000 1.158 50 A CA 1.678 53.694 52.037 -0.035 0.000 0.761 50 A CB 0.055 19.047 19.000 -0.014 0.000 0.801 50 A HN 1.094 nan 8.150 nan 0.000 0.473 51 G N -2.243 106.601 108.800 0.072 0.000 2.165 51 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.144 51 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.144 51 G C 0.613 175.593 174.900 0.133 0.000 1.049 51 G CA 0.460 45.733 45.100 0.290 0.000 0.741 51 G HN 0.254 nan 8.290 nan 0.000 0.493 52 T N 0.672 115.232 114.554 0.010 0.000 2.622 52 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 52 T C 2.549 177.251 174.700 0.003 0.000 1.047 52 T CA 2.371 64.440 62.100 -0.051 0.000 1.159 52 T CB -0.512 68.313 68.868 -0.072 0.000 0.863 52 T HN 0.370 nan 8.240 nan 0.000 0.422 53 T N 0.596 115.170 114.554 0.034 0.000 2.720 53 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 53 T C 1.484 176.256 174.700 0.119 0.000 1.037 53 T CA 1.254 63.367 62.100 0.021 0.000 1.144 53 T CB -0.405 68.396 68.868 -0.112 0.000 0.864 53 T HN 0.430 nan 8.240 nan 0.000 0.444 54 W N 1.512 122.784 121.300 -0.047 0.000 2.354 54 W HA -0.012 4.648 4.660 -0.001 0.000 0.315 54 W C 2.072 178.569 176.519 -0.036 0.000 1.206 54 W CA -0.031 57.297 57.345 -0.028 0.000 1.290 54 W CB -1.149 28.318 29.460 0.012 0.000 1.152 54 W HN 0.179 nan 8.180 nan 0.000 0.489 55 I N 0.985 121.586 120.570 0.052 0.000 2.394 55 I HA -0.272 3.897 4.170 -0.002 0.000 0.251 55 I C 2.620 178.711 176.117 -0.044 0.000 1.136 55 I CA 2.126 63.354 61.300 -0.119 0.000 1.425 55 I CB -0.905 36.992 38.000 -0.172 0.000 1.079 55 I HN 0.161 nan 8.210 nan 0.000 0.425 56 Q N 0.106 119.913 119.800 0.012 0.000 2.061 56 Q HA -0.302 4.037 4.340 -0.002 0.000 0.204 56 Q C 2.173 178.238 176.000 0.110 0.000 0.984 56 Q CA 2.143 58.000 55.803 0.089 0.000 0.846 56 Q CB -0.151 28.631 28.738 0.074 0.000 0.902 56 Q HN 0.508 nan 8.270 nan 0.000 0.421 57 E N 0.260 120.507 120.200 0.079 0.000 2.077 57 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 57 E C 1.720 178.358 176.600 0.063 0.000 0.989 57 E CA 1.422 57.865 56.400 0.071 0.000 0.800 57 E CB -0.251 29.506 29.700 0.096 0.000 0.746 57 E HN 0.503 nan 8.360 nan 0.000 0.452 58 I N -0.468 120.128 120.570 0.044 0.000 2.127 58 I HA -0.298 3.871 4.170 -0.002 0.000 0.241 58 I C 2.238 178.352 176.117 -0.004 0.000 1.075 58 I CA 0.992 62.287 61.300 -0.008 0.000 1.334 58 I CB -0.321 37.609 38.000 -0.116 0.000 1.040 58 I HN 0.048 nan 8.210 nan 0.000 0.405 59 V N 0.618 120.531 119.914 -0.002 0.000 2.287 59 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 59 V C 2.130 178.251 176.094 0.045 0.000 1.053 59 V CA 2.066 64.366 62.300 0.000 0.000 1.027 59 V CB -0.662 31.131 31.823 -0.050 0.000 0.646 59 V HN 0.418 nan 8.190 nan 0.000 0.447 60 D N -0.426 120.038 120.400 0.108 0.000 2.123 60 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 60 D C 2.213 178.541 176.300 0.047 0.000 0.992 60 D CA 1.475 55.538 54.000 0.106 0.000 0.833 60 D CB -0.186 40.657 40.800 0.071 0.000 0.954 60 D HN 0.372 nan 8.370 nan 0.000 0.455 61 M N -0.135 119.485 119.600 0.033 0.000 2.175 61 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 61 M C 2.337 178.646 176.300 0.015 0.000 1.063 61 M CA 0.855 56.167 55.300 0.020 0.000 1.119 61 M CB -0.135 32.477 32.600 0.021 0.000 1.377 61 M HN -0.006 nan 8.290 nan 0.000 0.415 62 I N 0.048 120.626 120.570 0.012 0.000 2.226 62 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 62 I C 2.374 178.493 176.117 0.005 0.000 1.100 62 I CA 1.165 62.468 61.300 0.005 0.000 1.374 62 I CB -0.327 37.673 38.000 -0.000 0.000 1.057 62 I HN 0.236 nan 8.210 nan 0.000 0.413 63 E N 0.423 120.629 120.200 0.011 0.000 2.265 63 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 63 E C 2.000 178.606 176.600 0.009 0.000 0.996 63 E CA 1.054 57.460 56.400 0.010 0.000 0.832 63 E CB 0.101 29.816 29.700 0.026 0.000 0.756 63 E HN 0.331 nan 8.360 nan 0.000 0.491 64 Q N 0.629 120.436 119.800 0.011 0.000 1.896 64 Q HA 0.042 4.381 4.340 -0.002 0.000 0.205 64 Q C 0.188 176.190 176.000 0.003 0.000 0.978 64 Q CA 1.343 57.150 55.803 0.007 0.000 0.850 64 Q CB -0.306 28.436 28.738 0.007 0.000 0.908 64 Q HN 0.376 nan 8.270 nan 0.000 0.431 65 N N -0.141 118.560 118.700 0.003 0.000 2.461 65 N HA 0.518 5.257 4.740 -0.002 0.000 0.284 65 N C -0.038 175.475 175.510 0.005 0.000 1.049 65 N CA 0.367 53.420 53.050 0.004 0.000 0.889 65 N CB 2.314 40.803 38.487 0.003 0.000 1.365 65 N HN 0.349 nan 8.380 nan 0.000 0.499 81 P HA -0.138 nan 4.420 nan 0.000 0.261 81 P C -0.683 176.707 177.300 0.149 0.000 1.173 81 P CA 0.622 63.781 63.100 0.099 0.000 0.760 81 P CB 0.410 32.168 31.700 0.097 0.000 0.783 82 F N 4.948 124.879 119.950 -0.031 0.000 2.335 82 F HA 0.135 4.661 4.527 -0.002 0.000 0.365 82 F C 1.093 176.937 175.800 0.074 0.000 1.122 82 F CA -1.112 56.880 58.000 -0.014 0.000 1.151 82 F CB 0.536 39.514 39.000 -0.037 0.000 1.282 82 F HN 0.158 nan 8.300 nan 0.000 0.513 83 I N 4.448 125.199 120.570 0.302 0.000 2.208 83 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 83 I C 2.402 178.541 176.117 0.037 0.000 1.097 83 I CA 1.435 62.747 61.300 0.020 0.000 1.363 83 I CB -0.799 37.121 38.000 -0.134 0.000 1.051 83 I HN 0.644 nan 8.210 nan 0.000 0.413 84 E N -0.749 119.513 120.200 0.103 0.000 2.479 84 E HA -0.144 4.206 4.350 -0.002 0.000 0.193 84 E C 0.610 177.190 176.600 -0.033 0.000 1.049 84 E CA -0.410 56.051 56.400 0.102 0.000 0.870 84 E CB -0.467 29.437 29.700 0.341 0.000 0.944 84 E HN 0.446 nan 8.360 nan 0.000 0.492 85 W N 1.792 122.835 121.300 -0.429 0.000 2.218 85 W HA 0.432 5.091 4.660 -0.002 0.000 0.326 85 W C -0.678 175.746 176.519 -0.159 0.000 1.276 85 W CA 0.099 57.170 57.345 -0.457 0.000 1.210 85 W CB 0.844 29.917 29.460 -0.645 0.000 1.143 85 W HN 0.068 nan 8.180 nan 0.000 0.563 86 A N 5.875 128.124 122.820 -0.951 0.000 2.549 86 A HA 0.709 5.028 4.320 -0.002 0.000 0.297 86 A C -1.222 175.603 177.584 -1.265 0.000 1.061 86 A CA -0.993 50.510 52.037 -0.889 0.000 0.690 86 A CB 1.932 20.706 19.000 -0.377 0.000 1.287 86 A HN 0.704 nan 8.150 nan 0.000 0.402 87 R N 2.358 122.266 120.500 -0.986 0.000 2.818 87 R HA 0.288 4.627 4.340 -0.002 0.000 0.258 87 R C -2.983 173.167 176.300 -0.250 0.000 1.797 87 R CA -1.287 54.473 56.100 -0.567 0.000 1.532 87 R CB 1.275 31.290 30.300 -0.475 0.000 1.413 87 R HN 0.613 nan 8.270 nan 0.000 0.622 88 P HA 0.128 nan 4.420 nan 0.000 0.269 88 P C -2.114 175.155 177.300 -0.052 0.000 1.215 88 P CA -0.751 62.293 63.100 -0.094 0.000 0.780 88 P CB 0.711 32.363 31.700 -0.081 0.000 0.898 89 P HA 0.147 nan 4.420 nan 0.000 0.258 89 P C 0.077 177.386 177.300 0.015 0.000 1.416 89 P CA 0.084 63.179 63.100 -0.008 0.000 0.927 89 P CB 0.494 32.195 31.700 0.001 0.000 1.444 90 Q N 1.254 121.070 119.800 0.026 0.000 2.454 90 Q HA 0.220 4.559 4.340 -0.002 0.000 0.247 90 Q C -2.086 173.970 176.000 0.093 0.000 1.028 90 Q CA -1.645 54.204 55.803 0.077 0.000 0.910 90 Q CB -0.586 28.233 28.738 0.134 0.000 1.276 90 Q HN 0.150 nan 8.270 nan 0.000 0.489 91 P HA -0.078 nan 4.420 nan 0.000 0.265 91 P C -0.697 176.736 177.300 0.220 0.000 1.193 91 P CA 0.196 63.381 63.100 0.141 0.000 0.765 91 P CB 0.605 32.387 31.700 0.138 0.000 0.823 92 S N 1.491 117.289 115.700 0.162 0.000 2.624 92 S HA 0.321 4.790 4.470 -0.002 0.000 0.263 92 S C 1.788 176.564 174.600 0.293 0.000 1.287 92 S CA -0.015 58.296 58.200 0.184 0.000 0.990 92 S CB 0.501 63.744 63.200 0.072 0.000 0.950 92 S HN 0.510 nan 8.310 nan 0.000 0.561 93 G N 0.190 109.209 108.800 0.365 0.000 2.469 93 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.219 93 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.219 93 G C 1.226 176.207 174.900 0.135 0.000 1.150 93 G CA 0.966 46.230 45.100 0.272 0.000 0.763 93 G HN 0.621 nan 8.290 nan 0.000 0.561 94 V N 0.721 120.693 119.914 0.096 0.000 2.287 94 V HA -0.199 3.921 4.120 -0.002 0.000 0.248 94 V C 2.703 178.911 176.094 0.191 0.000 1.053 94 V CA 2.398 64.768 62.300 0.118 0.000 1.027 94 V CB -0.547 31.364 31.823 0.146 0.000 0.646 94 V HN 0.485 nan 8.190 nan 0.000 0.447 95 E N -0.287 120.003 120.200 0.150 0.000 2.106 95 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 95 E C 2.302 178.980 176.600 0.130 0.000 0.984 95 E CA 1.087 57.566 56.400 0.130 0.000 0.806 95 E CB -0.127 29.637 29.700 0.106 0.000 0.750 95 E HN 0.560 nan 8.360 nan 0.000 0.458 96 K N 0.417 120.900 120.400 0.139 0.000 2.057 96 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 96 K C 2.214 178.888 176.600 0.123 0.000 1.050 96 K CA 1.011 57.368 56.287 0.117 0.000 0.935 96 K CB -0.107 32.459 32.500 0.110 0.000 0.715 96 K HN 0.049 nan 8.250 nan 0.000 0.439 97 A N 1.982 124.897 122.820 0.158 0.000 1.902 97 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 97 A C 1.862 179.581 177.584 0.226 0.000 1.181 97 A CA 1.578 53.743 52.037 0.212 0.000 0.623 97 A CB -0.322 18.838 19.000 0.268 0.000 0.818 97 A HN 0.199 nan 8.150 nan 0.000 0.443 98 K N -0.400 120.132 120.400 0.221 0.000 2.209 98 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 98 K C 1.905 178.547 176.600 0.070 0.000 1.048 98 K CA 1.023 57.381 56.287 0.120 0.000 0.940 98 K CB -0.229 32.327 32.500 0.094 0.000 0.729 98 K HN 0.459 nan 8.250 nan 0.000 0.451 99 A N 0.700 123.567 122.820 0.078 0.000 2.178 99 A HA 0.069 4.388 4.320 -0.002 0.000 0.211 99 A C 0.968 178.581 177.584 0.049 0.000 1.157 99 A CA -0.097 51.972 52.037 0.054 0.000 0.780 99 A CB -0.129 18.904 19.000 0.055 0.000 0.828 99 A HN 0.221 nan 8.150 nan 0.000 0.476 100 M N 2.090 121.728 119.600 0.063 0.000 2.146 100 M HA 0.306 4.785 4.480 -0.002 0.000 0.357 100 M C -2.510 173.813 176.300 0.039 0.000 1.261 100 M CA -2.265 53.068 55.300 0.055 0.000 1.106 100 M CB 0.928 33.573 32.600 0.076 0.000 1.612 100 M HN -0.074 nan 8.290 nan 0.000 0.470 101 P HA 0.068 nan 4.420 nan 0.000 0.267 101 P C -1.011 176.296 177.300 0.011 0.000 1.200 101 P CA -0.013 63.095 63.100 0.013 0.000 0.772 101 P CB 0.454 32.160 31.700 0.010 0.000 0.855 102 S N 3.060 118.760 115.700 -0.001 0.000 2.580 102 S HA 0.349 4.818 4.470 -0.002 0.000 0.274 102 S C -1.899 172.692 174.600 -0.014 0.000 1.329 102 S CA -0.747 57.447 58.200 -0.010 0.000 1.036 102 S CB -0.460 62.727 63.200 -0.022 0.000 0.919 102 S HN 0.454 nan 8.310 nan 0.000 0.515 103 P HA 0.230 nan 4.420 nan 0.000 0.276 103 P C -0.704 176.586 177.300 -0.018 0.000 1.243 103 P CA -0.254 62.828 63.100 -0.029 0.000 0.768 103 P CB 0.467 32.138 31.700 -0.048 0.000 0.856 104 R N 2.571 123.067 120.500 -0.006 0.000 2.490 104 R HA 0.515 4.854 4.340 -0.002 0.000 0.278 104 R C 0.153 176.444 176.300 -0.016 0.000 1.069 104 R CA -0.602 55.508 56.100 0.017 0.000 1.080 104 R CB 0.675 31.012 30.300 0.063 0.000 1.030 104 R HN 0.497 nan 8.270 nan 0.000 0.491 105 I N 4.276 124.830 120.570 -0.027 0.000 2.382 105 I HA 0.320 4.489 4.170 -0.002 0.000 0.286 105 I C -0.396 175.654 176.117 -0.112 0.000 1.002 105 I CA -0.404 60.808 61.300 -0.147 0.000 1.135 105 I CB 1.115 38.922 38.000 -0.320 0.000 1.288 105 I HN 0.295 nan 8.210 nan 0.000 0.448 106 L N 6.335 127.494 121.223 -0.106 0.000 2.301 106 L HA 0.670 5.009 4.340 -0.002 0.000 0.264 106 L C -0.568 176.228 176.870 -0.124 0.000 1.016 106 L CA -0.922 53.894 54.840 -0.039 0.000 0.821 106 L CB 2.306 44.389 42.059 0.041 0.000 1.346 106 L HN 0.546 nan 8.230 nan 0.000 0.429 107 K N -0.641 119.696 120.400 -0.106 0.000 2.477 107 K HA 0.828 5.147 4.320 -0.002 0.000 0.255 107 K C -1.232 175.246 176.600 -0.203 0.000 0.952 107 K CA -0.578 55.567 56.287 -0.237 0.000 0.826 107 K CB 2.525 34.817 32.500 -0.346 0.000 1.331 107 K HN 0.492 nan 8.250 nan 0.000 0.437 108 T N -0.215 114.151 114.554 -0.312 0.000 2.853 108 T HA 0.308 4.657 4.350 -0.002 0.000 0.311 108 T C -0.864 173.623 174.700 -0.355 0.000 1.307 108 T CA -0.601 61.411 62.100 -0.146 0.000 1.019 108 T CB 1.110 69.983 68.868 0.007 0.000 1.264 108 T HN 0.739 nan 8.240 nan 0.000 0.497 109 H N 2.177 121.188 119.070 -0.097 0.000 2.594 109 H HA 0.403 4.958 4.556 -0.001 0.000 0.279 109 H C 0.400 175.849 175.328 0.203 0.000 1.042 109 H CA -0.052 55.777 56.048 -0.364 0.000 1.177 109 H CB 0.206 29.098 29.762 -1.449 0.000 1.524 109 H HN 0.311 nan 8.280 nan 0.000 0.537 110 L N 2.293 123.826 121.223 0.517 0.000 2.426 110 L HA 0.036 4.375 4.340 -0.002 0.000 0.271 110 L C 1.067 178.337 176.870 0.666 0.000 1.169 110 L CA -0.245 55.001 54.840 0.676 0.000 0.836 110 L CB 0.645 43.039 42.059 0.559 0.000 1.112 110 L HN 0.184 nan 8.230 nan 0.000 0.465 111 S N -0.050 115.981 115.700 0.552 0.000 2.580 111 S HA -0.019 4.450 4.470 -0.002 0.000 0.266 111 S C 1.361 176.051 174.600 0.150 0.000 1.354 111 S CA -0.132 58.224 58.200 0.259 0.000 1.008 111 S CB 0.974 64.328 63.200 0.256 0.000 0.898 111 S HN 0.818 nan 8.310 nan 0.000 0.555 112 T N -1.840 112.533 114.554 -0.301 0.000 2.897 112 T HA -0.210 4.139 4.350 -0.002 0.000 0.271 112 T C 1.636 176.338 174.700 0.003 0.000 1.084 112 T CA 1.553 63.453 62.100 -0.333 0.000 1.123 112 T CB -0.526 67.916 68.868 -0.710 0.000 0.865 112 T HN 0.645 nan 8.240 nan 0.000 0.496 113 Q N 0.825 120.651 119.800 0.043 0.000 2.123 113 Q HA 0.179 4.518 4.340 -0.002 0.000 0.199 113 Q C 1.912 178.042 176.000 0.217 0.000 0.966 113 Q CA 1.301 57.170 55.803 0.109 0.000 0.845 113 Q CB -0.377 28.422 28.738 0.101 0.000 0.907 113 Q HN 0.654 nan 8.270 nan 0.000 0.439 114 L N -0.262 121.136 121.223 0.290 0.000 2.616 114 L HA 0.237 4.576 4.340 -0.002 0.000 0.229 114 L C 0.111 177.207 176.870 0.376 0.000 1.110 114 L CA -0.561 54.537 54.840 0.430 0.000 0.884 114 L CB 0.185 42.582 42.059 0.563 0.000 1.115 114 L HN 0.175 nan 8.230 nan 0.000 0.481 115 L N 2.232 123.633 121.223 0.296 0.000 2.525 115 L HA 0.145 4.484 4.340 -0.002 0.000 0.278 115 L C -2.053 174.912 176.870 0.159 0.000 1.218 115 L CA -1.075 53.882 54.840 0.196 0.000 0.878 115 L CB 0.018 42.108 42.059 0.052 0.000 1.127 115 L HN -0.203 nan 8.230 nan 0.000 0.492 116 P HA 0.070 nan 4.420 nan 0.000 0.264 116 P C -2.103 175.276 177.300 0.130 0.000 1.193 116 P CA -0.852 62.336 63.100 0.145 0.000 0.763 116 P CB 0.115 31.945 31.700 0.215 0.000 0.810 117 P HA -0.156 nan 4.420 nan 0.000 0.222 117 P C 1.543 178.890 177.300 0.078 0.000 1.147 117 P CA 1.184 64.373 63.100 0.148 0.000 0.790 117 P CB 0.028 31.829 31.700 0.168 0.000 0.780 118 S N -0.985 114.704 115.700 -0.017 0.000 2.400 118 S HA -0.155 4.314 4.470 -0.002 0.000 0.232 118 S C 1.659 176.184 174.600 -0.125 0.000 1.025 118 S CA 0.868 59.003 58.200 -0.108 0.000 0.993 118 S CB -1.033 62.010 63.200 -0.262 0.000 0.808 118 S HN -0.056 nan 8.310 nan 0.000 0.478 119 F N 0.164 120.034 119.950 -0.133 0.000 2.269 119 F HA 0.023 4.550 4.527 -0.001 0.000 0.301 119 F C 1.634 177.427 175.800 -0.012 0.000 1.082 119 F CA 0.845 58.755 58.000 -0.150 0.000 1.360 119 F CB -0.497 38.310 39.000 -0.321 0.000 1.041 119 F HN 0.366 nan 8.300 nan 0.000 0.512 120 W N 0.473 121.940 121.300 0.279 0.000 3.139 120 W HA 0.057 4.715 4.660 -0.002 0.000 0.260 120 W C 1.339 177.993 176.519 0.224 0.000 1.312 120 W CA 0.191 57.613 57.345 0.128 0.000 1.606 120 W CB -0.260 29.188 29.460 -0.020 0.000 1.118 120 W HN 0.082 nan 8.180 nan 0.000 0.675 121 E N -0.159 120.242 120.200 0.335 0.000 2.603 121 E HA 0.160 4.509 4.350 -0.002 0.000 0.211 121 E C -0.552 176.142 176.600 0.157 0.000 0.995 121 E CA -0.136 56.400 56.400 0.227 0.000 0.990 121 E CB -0.261 29.529 29.700 0.150 0.000 1.036 121 E HN 0.187 nan 8.360 nan 0.000 0.475 122 N N 1.001 119.808 118.700 0.178 0.000 2.238 122 N HA 0.129 4.868 4.740 -0.002 0.000 0.302 122 N C -0.760 174.875 175.510 0.208 0.000 1.072 122 N CA -0.766 52.354 53.050 0.117 0.000 0.792 122 N CB 1.196 39.695 38.487 0.020 0.000 1.425 122 N HN -0.101 nan 8.380 nan 0.000 0.478 123 N N 1.386 120.183 118.700 0.162 0.000 3.105 123 N HA 0.070 4.809 4.740 -0.002 0.000 0.309 123 N C -0.738 174.861 175.510 0.147 0.000 1.291 123 N CA -0.162 53.005 53.050 0.194 0.000 1.153 123 N CB -0.716 37.848 38.487 0.128 0.000 1.447 123 N HN 0.478 nan 8.380 nan 0.000 0.555 124 C N 0.478 119.859 119.300 0.135 0.000 2.745 124 C HA 0.127 4.587 4.460 -0.002 0.000 0.387 124 C C 1.104 176.031 174.990 -0.105 0.000 1.312 124 C CA -0.377 58.595 59.018 -0.078 0.000 2.204 124 C CB 0.032 27.610 27.740 -0.269 0.000 2.686 124 C HN 0.410 nan 8.230 nan 0.000 0.705 125 K N 0.281 120.545 120.400 -0.227 0.000 2.123 125 K HA 0.652 4.971 4.320 -0.002 0.000 0.259 125 K C -1.285 175.197 176.600 -0.197 0.000 0.960 125 K CA -0.010 56.245 56.287 -0.053 0.000 0.872 125 K CB 0.980 33.340 32.500 -0.233 0.000 1.079 125 K HN 0.498 nan 8.250 nan 0.000 0.440 126 F N 2.022 122.220 119.950 0.414 0.000 2.547 126 F HA 0.334 4.860 4.527 -0.002 0.000 0.316 126 F C -0.732 175.202 175.800 0.223 0.000 1.121 126 F CA -1.153 57.002 58.000 0.259 0.000 0.911 126 F CB 1.332 40.517 39.000 0.309 0.000 1.179 126 F HN 0.150 nan 8.300 nan 0.000 0.443 127 L N 4.795 126.147 121.223 0.216 0.000 2.295 127 L HA 0.459 4.799 4.340 -0.002 0.000 0.281 127 L C -1.731 175.054 176.870 -0.141 0.000 1.018 127 L CA -0.788 54.057 54.840 0.010 0.000 0.841 127 L CB 0.377 42.443 42.059 0.012 0.000 1.218 127 L HN 0.578 nan 8.230 nan 0.000 0.424 128 Y N 4.529 124.627 120.300 -0.337 0.000 2.341 128 Y HA 0.683 5.232 4.550 -0.002 0.000 0.337 128 Y C -0.814 174.721 175.900 -0.609 0.000 1.014 128 Y CA -0.560 57.195 58.100 -0.575 0.000 1.111 128 Y CB 1.546 39.556 38.460 -0.750 0.000 1.194 128 Y HN 0.359 nan 8.280 nan 0.000 0.462 129 V N 6.113 125.478 119.914 -0.914 0.000 2.417 129 V HA 0.762 4.881 4.120 -0.002 0.000 0.291 129 V C -0.157 175.525 176.094 -0.687 0.000 1.024 129 V CA -0.734 61.196 62.300 -0.618 0.000 0.861 129 V CB 0.963 32.587 31.823 -0.333 0.000 0.985 129 V HN 0.929 nan 8.190 nan 0.000 0.436 130 A N 5.068 127.678 122.820 -0.350 0.000 2.306 130 A HA 0.969 5.289 4.320 -0.002 0.000 0.330 130 A C -0.253 177.601 177.584 0.451 0.000 1.146 130 A CA -0.725 51.381 52.037 0.115 0.000 0.827 130 A CB 1.325 20.503 19.000 0.297 0.000 1.178 130 A HN 0.905 nan 8.150 nan 0.000 0.490 131 R N 0.915 121.765 120.500 0.584 0.000 2.698 131 R HA 0.395 4.734 4.340 -0.002 0.000 0.275 131 R C -0.538 175.950 176.300 0.313 0.000 1.001 131 R CA -0.483 55.918 56.100 0.501 0.000 0.896 131 R CB 0.990 31.381 30.300 0.150 0.000 1.218 131 R HN 0.958 nan 8.270 nan 0.000 0.462 132 N N 2.624 121.377 118.700 0.088 0.000 2.395 132 N HA -0.002 4.737 4.740 -0.002 0.000 0.246 132 N C 0.624 175.757 175.510 -0.627 0.000 1.246 132 N CA 0.669 53.428 53.050 -0.486 0.000 0.879 132 N CB 1.275 39.594 38.487 -0.279 0.000 1.098 132 N HN 0.708 nan 8.380 nan 0.000 0.444 133 A N 2.376 124.497 122.820 -1.166 0.000 1.972 133 A HA -0.174 4.146 4.320 -0.002 0.000 0.219 133 A C 1.895 178.969 177.584 -0.850 0.000 1.169 133 A CA 1.208 52.313 52.037 -1.554 0.000 0.635 133 A CB -0.516 17.435 19.000 -1.747 0.000 0.810 133 A HN 0.827 nan 8.150 nan 0.000 0.446 134 K N -0.369 119.503 120.400 -0.879 0.000 2.001 134 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 134 K C 1.479 177.883 176.600 -0.325 0.000 1.048 134 K CA 1.347 57.136 56.287 -0.830 0.000 0.932 134 K CB -0.270 31.234 32.500 -1.660 0.000 0.715 134 K HN 0.324 nan 8.250 nan 0.000 0.437 135 D N 0.895 121.135 120.400 -0.266 0.000 2.144 135 D HA -0.133 4.507 4.640 -0.002 0.000 0.199 135 D C 2.027 178.267 176.300 -0.100 0.000 0.984 135 D CA 0.870 54.824 54.000 -0.076 0.000 0.834 135 D CB -0.410 40.366 40.800 -0.039 0.000 0.955 135 D HN 0.189 nan 8.370 nan 0.000 0.465 136 C N 0.724 119.933 119.300 -0.153 0.000 2.413 136 C HA -0.127 4.332 4.460 -0.002 0.000 0.276 136 C C 2.753 177.698 174.990 -0.076 0.000 1.236 136 C CA 0.467 59.485 59.018 0.001 0.000 1.735 136 C CB -0.871 27.000 27.740 0.218 0.000 2.031 136 C HN 0.403 nan 8.230 nan 0.000 0.474 137 M N 0.515 119.758 119.600 -0.595 0.000 2.080 137 M HA -0.171 4.308 4.480 -0.002 0.000 0.260 137 M C 2.100 178.420 176.300 0.032 0.000 1.068 137 M CA 1.989 56.745 55.300 -0.907 0.000 1.109 137 M CB -0.223 31.806 32.600 -0.951 0.000 1.342 137 M HN 0.281 nan 8.290 nan 0.000 0.405 138 V N -0.617 119.372 119.914 0.125 0.000 2.295 138 V HA -0.262 3.858 4.120 -0.002 0.000 0.246 138 V C 2.449 178.665 176.094 0.203 0.000 1.049 138 V CA 2.154 64.519 62.300 0.108 0.000 1.024 138 V CB -0.911 30.819 31.823 -0.156 0.000 0.648 138 V HN 0.602 nan 8.190 nan 0.000 0.447 139 S N -1.439 114.364 115.700 0.172 0.000 2.370 139 S HA -0.230 4.239 4.470 -0.002 0.000 0.226 139 S C 2.043 176.853 174.600 0.351 0.000 1.033 139 S CA 1.668 59.997 58.200 0.216 0.000 1.011 139 S CB -0.396 62.852 63.200 0.080 0.000 0.852 139 S HN 0.609 nan 8.310 nan 0.000 0.457 140 Y N 0.764 121.218 120.300 0.257 0.000 2.242 140 Y HA -0.042 4.507 4.550 -0.001 0.000 0.291 140 Y C 2.093 178.101 175.900 0.180 0.000 1.137 140 Y CA 0.821 59.132 58.100 0.352 0.000 1.181 140 Y CB -1.313 37.489 38.460 0.570 0.000 0.989 140 Y HN 0.485 nan 8.280 nan 0.000 0.527 141 Y N 0.100 120.434 120.300 0.056 0.000 2.053 141 Y HA -0.341 4.208 4.550 -0.002 0.000 0.277 141 Y C 2.533 178.287 175.900 -0.244 0.000 1.159 141 Y CA 2.610 60.414 58.100 -0.494 0.000 1.125 141 Y CB -0.959 37.359 38.460 -0.236 0.000 0.969 141 Y HN 0.253 nan 8.280 nan 0.000 0.492 142 H N -2.028 117.062 119.070 0.032 0.000 2.389 142 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 142 H C 1.909 177.262 175.328 0.042 0.000 1.081 142 H CA 1.478 57.511 56.048 -0.024 0.000 1.345 142 H CB -0.432 29.413 29.762 0.139 0.000 1.393 142 H HN 0.404 nan 8.280 nan 0.000 0.520 143 F N 1.828 121.864 119.950 0.143 0.000 2.126 143 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 143 F C 2.116 177.931 175.800 0.025 0.000 1.096 143 F CA 1.530 59.602 58.000 0.119 0.000 1.255 143 F CB -0.213 38.903 39.000 0.194 0.000 0.997 143 F HN 0.134 nan 8.300 nan 0.000 0.479 144 Q N -0.471 119.299 119.800 -0.050 0.000 2.224 144 Q HA -0.153 4.186 4.340 -0.002 0.000 0.203 144 Q C 2.335 178.148 176.000 -0.311 0.000 0.970 144 Q CA 1.099 56.764 55.803 -0.230 0.000 0.865 144 Q CB -0.167 28.429 28.738 -0.237 0.000 0.922 144 Q HN 0.444 nan 8.270 nan 0.000 0.445 145 R N 0.172 120.469 120.500 -0.338 0.000 2.075 145 R HA -0.041 4.298 4.340 -0.002 0.000 0.232 145 R C 2.295 178.437 176.300 -0.263 0.000 1.126 145 R CA 1.147 57.070 56.100 -0.295 0.000 0.963 145 R CB -0.191 29.926 30.300 -0.304 0.000 0.858 145 R HN 0.289 nan 8.270 nan 0.000 0.435 146 M N 0.812 120.262 119.600 -0.251 0.000 2.288 146 M HA -0.021 4.459 4.480 -0.002 0.000 0.266 146 M C 0.334 176.351 176.300 -0.470 0.000 1.072 146 M CA 1.155 56.295 55.300 -0.265 0.000 1.132 146 M CB -0.153 32.393 32.600 -0.090 0.000 1.386 146 M HN -0.096 nan 8.290 nan 0.000 0.432 147 N N 0.864 119.217 118.700 -0.578 0.000 2.444 147 N HA 0.035 4.774 4.740 -0.002 0.000 0.271 147 N C -0.132 175.107 175.510 -0.452 0.000 1.069 147 N CA 0.164 52.852 53.050 -0.604 0.000 0.965 147 N CB 0.580 38.479 38.487 -0.980 0.000 1.092 147 N HN 0.309 nan 8.380 nan 0.000 0.476 148 H N 2.565 121.548 119.070 -0.145 0.000 2.548 148 H HA 0.148 4.703 4.556 -0.002 0.000 0.268 148 H C 1.273 176.561 175.328 -0.068 0.000 0.975 148 H CA 0.911 56.906 56.048 -0.089 0.000 1.195 148 H CB 0.446 30.176 29.762 -0.053 0.000 1.397 148 H HN 0.533 nan 8.280 nan 0.000 0.572 149 M N 0.446 120.059 119.600 0.020 0.000 2.618 149 M HA 0.090 4.569 4.480 -0.002 0.000 0.240 149 M C -0.286 176.013 176.300 -0.001 0.000 1.123 149 M CA 0.635 55.949 55.300 0.024 0.000 1.060 149 M CB 0.507 33.140 32.600 0.055 0.000 1.535 149 M HN 0.103 nan 8.290 nan 0.000 0.507 150 L N 0.329 121.522 121.223 -0.050 0.000 2.334 150 L HA 0.492 4.831 4.340 -0.002 0.000 0.273 150 L C -2.166 174.673 176.870 -0.052 0.000 1.013 150 L CA -2.269 52.545 54.840 -0.042 0.000 0.816 150 L CB 1.113 43.131 42.059 -0.068 0.000 1.278 150 L HN -0.199 nan 8.230 nan 0.000 0.431 151 P HA -0.042 nan 4.420 nan 0.000 0.269 151 P C -1.021 176.248 177.300 -0.051 0.000 1.217 151 P CA -0.250 62.835 63.100 -0.026 0.000 0.783 151 P CB 0.360 32.056 31.700 -0.006 0.000 0.898 152 D N 2.269 122.647 120.400 -0.036 0.000 2.425 152 D HA 0.018 4.657 4.640 -0.002 0.000 0.247 152 D C -1.235 175.048 176.300 -0.029 0.000 1.147 152 D CA -1.252 52.716 54.000 -0.054 0.000 0.879 152 D CB 0.301 41.088 40.800 -0.021 0.000 1.179 152 D HN 0.214 nan 8.370 nan 0.000 0.456 153 P HA 0.148 nan 4.420 nan 0.000 0.236 153 P C 0.761 178.170 177.300 0.183 0.000 1.177 153 P CA 0.632 63.742 63.100 0.016 0.000 0.773 153 P CB -0.005 31.433 31.700 -0.436 0.000 0.878 154 G N 0.439 109.304 108.800 0.109 0.000 2.593 154 G HA2 -0.190 3.770 3.960 -0.002 0.000 0.237 154 G HA3 -0.190 3.770 3.960 -0.002 0.000 0.237 154 G C -0.094 174.952 174.900 0.244 0.000 1.312 154 G CA -0.069 45.118 45.100 0.146 0.000 0.896 154 G HN 0.512 nan 8.290 nan 0.000 0.574 155 T N -1.363 113.319 114.554 0.214 0.000 2.860 155 T HA 0.297 4.646 4.350 -0.002 0.000 0.299 155 T C 1.381 176.242 174.700 0.268 0.000 1.045 155 T CA 0.749 63.000 62.100 0.252 0.000 1.071 155 T CB 1.204 70.165 68.868 0.155 0.000 0.985 155 T HN 1.230 nan 8.240 nan 0.000 0.537 156 W N 1.898 123.196 121.300 -0.003 0.000 2.290 156 W HA -0.282 4.377 4.660 -0.002 0.000 0.318 156 W C 1.370 177.842 176.519 -0.079 0.000 1.248 156 W CA 2.223 59.383 57.345 -0.310 0.000 1.263 156 W CB -0.358 28.877 29.460 -0.376 0.000 1.147 156 W HN 0.854 nan 8.180 nan 0.000 0.494 157 E N 0.366 120.500 120.200 -0.110 0.000 2.118 157 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 157 E C 1.890 178.411 176.600 -0.132 0.000 0.992 157 E CA 2.127 58.417 56.400 -0.184 0.000 0.804 157 E CB -0.720 28.957 29.700 -0.040 0.000 0.741 157 E HN 0.478 nan 8.360 nan 0.000 0.458 158 E N -0.662 119.518 120.200 -0.032 0.000 2.072 158 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 158 E C 1.717 178.324 176.600 0.010 0.000 0.982 158 E CA 0.698 57.108 56.400 0.016 0.000 0.803 158 E CB -0.180 29.562 29.700 0.071 0.000 0.755 158 E HN 0.277 nan 8.360 nan 0.000 0.453 159 Y N 0.428 120.651 120.300 -0.129 0.000 2.293 159 Y HA -0.201 4.348 4.550 -0.002 0.000 0.291 159 Y C 1.892 177.642 175.900 -0.250 0.000 1.137 159 Y CA 0.965 58.992 58.100 -0.123 0.000 1.202 159 Y CB -0.204 38.253 38.460 -0.003 0.000 0.990 159 Y HN 0.023 nan 8.280 nan 0.000 0.537 160 F N 0.976 120.523 119.950 -0.671 0.000 2.095 160 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 160 F C 2.147 177.748 175.800 -0.331 0.000 1.104 160 F CA 2.126 59.698 58.000 -0.714 0.000 1.232 160 F CB -0.152 38.327 39.000 -0.869 0.000 0.987 160 F HN -0.003 nan 8.300 nan 0.000 0.475 161 E N -0.106 120.053 120.200 -0.069 0.000 2.047 161 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 161 E C 2.272 178.787 176.600 -0.142 0.000 0.987 161 E CA 1.756 58.117 56.400 -0.065 0.000 0.799 161 E CB -1.102 28.605 29.700 0.011 0.000 0.752 161 E HN 0.390 nan 8.360 nan 0.000 0.449 162 T N 1.500 115.944 114.554 -0.183 0.000 2.635 162 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 162 T C 1.686 176.231 174.700 -0.257 0.000 1.040 162 T CA 1.572 63.545 62.100 -0.211 0.000 1.156 162 T CB -0.548 68.175 68.868 -0.241 0.000 0.863 162 T HN 0.156 nan 8.240 nan 0.000 0.430 163 F N 1.361 120.960 119.950 -0.585 0.000 2.113 163 F HA -0.041 4.485 4.527 -0.002 0.000 0.297 163 F C 2.076 177.772 175.800 -0.173 0.000 1.103 163 F CA 0.946 58.687 58.000 -0.431 0.000 1.248 163 F CB -0.217 38.442 39.000 -0.568 0.000 0.999 163 F HN 0.018 nan 8.300 nan 0.000 0.475 164 I N 0.699 121.254 120.570 -0.025 0.000 2.264 164 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 164 I C 1.485 177.617 176.117 0.025 0.000 1.111 164 I CA 1.339 62.662 61.300 0.039 0.000 1.382 164 I CB -1.334 36.592 38.000 -0.124 0.000 1.060 164 I HN 0.249 nan 8.210 nan 0.000 0.418 165 N N 0.827 119.496 118.700 -0.051 0.000 2.467 165 N HA 0.009 4.748 4.740 -0.002 0.000 0.184 165 N C 1.453 176.946 175.510 -0.028 0.000 1.106 165 N CA 0.942 53.969 53.050 -0.039 0.000 0.892 165 N CB 0.106 38.563 38.487 -0.050 0.000 0.969 165 N HN 0.468 nan 8.380 nan 0.000 0.454 166 G N 0.965 109.724 108.800 -0.068 0.000 2.160 166 G HA2 -0.272 3.688 3.960 -0.002 0.000 0.251 166 G HA3 -0.272 3.688 3.960 -0.002 0.000 0.251 166 G C 0.214 175.100 174.900 -0.023 0.000 1.008 166 G CA 0.052 45.121 45.100 -0.050 0.000 0.724 166 G HN 0.161 nan 8.290 nan 0.000 0.514 167 K N 0.398 120.762 120.400 -0.060 0.000 3.165 167 K HA 0.424 4.743 4.320 -0.002 0.000 0.259 167 K C 0.762 177.339 176.600 -0.038 0.000 1.282 167 K CA 0.479 56.744 56.287 -0.038 0.000 1.259 167 K CB 0.042 32.516 32.500 -0.042 0.000 1.546 167 K HN 0.971 nan 8.250 nan 0.000 0.384 168 V N -3.506 116.402 119.914 -0.011 0.000 3.074 168 V HA 0.507 4.626 4.120 -0.002 0.000 0.314 168 V C 0.357 176.509 176.094 0.097 0.000 1.117 168 V CA -1.303 60.996 62.300 -0.003 0.000 1.014 168 V CB 1.788 33.564 31.823 -0.078 0.000 1.057 168 V HN -0.107 nan 8.190 nan 0.000 0.438 169 V N 2.944 122.934 119.914 0.127 0.000 2.599 169 V HA 0.085 4.204 4.120 -0.002 0.000 0.300 169 V C 0.906 177.212 176.094 0.353 0.000 1.034 169 V CA 0.856 63.215 62.300 0.099 0.000 1.115 169 V CB -0.723 31.127 31.823 0.045 0.000 0.934 169 V HN 1.102 nan 8.190 nan 0.000 0.485 170 W N 2.540 123.940 121.300 0.166 0.000 1.828 170 W HA -0.249 4.410 4.660 -0.002 0.000 0.253 170 W C 1.021 177.697 176.519 0.262 0.000 1.019 170 W CA 1.212 58.670 57.345 0.189 0.000 0.447 170 W CB -1.711 27.810 29.460 0.102 0.000 2.033 170 W HN 1.418 nan 8.180 nan 0.000 1.268 171 G N 0.158 109.182 108.800 0.374 0.000 2.584 171 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.229 171 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.229 171 G C -0.100 175.031 174.900 0.385 0.000 1.320 171 G CA 0.385 45.674 45.100 0.315 0.000 0.891 171 G HN 0.895 nan 8.290 nan 0.000 0.573 172 S N -0.464 115.408 115.700 0.286 0.000 2.528 172 S HA 0.292 4.761 4.470 -0.002 0.000 0.277 172 S C 1.047 175.707 174.600 0.100 0.000 1.297 172 S CA 0.913 59.221 58.200 0.179 0.000 1.052 172 S CB 0.341 63.665 63.200 0.207 0.000 0.917 172 S HN 1.115 nan 8.310 nan 0.000 0.492 173 W N 5.882 126.826 121.300 -0.594 0.000 2.325 173 W HA -0.191 4.468 4.660 -0.001 0.000 0.299 173 W C 0.892 177.134 176.519 -0.461 0.000 1.215 173 W CA 1.398 58.096 57.345 -1.078 0.000 1.244 173 W CB -0.329 28.463 29.460 -1.115 0.000 1.140 173 W HN 0.869 nan 8.180 nan 0.000 0.523 174 F N 1.046 121.113 119.950 0.196 0.000 2.084 174 F HA -0.221 4.305 4.527 -0.002 0.000 0.296 174 F C 2.391 178.175 175.800 -0.028 0.000 1.111 174 F CA 1.990 60.056 58.000 0.110 0.000 1.224 174 F CB -1.303 37.768 39.000 0.119 0.000 0.991 174 F HN -0.204 nan 8.300 nan 0.000 0.471 175 D N -1.186 119.351 120.400 0.230 0.000 2.123 175 D HA -0.206 4.433 4.640 -0.002 0.000 0.196 175 D C 2.238 178.630 176.300 0.154 0.000 0.992 175 D CA 1.362 55.457 54.000 0.158 0.000 0.833 175 D CB -0.673 40.227 40.800 0.166 0.000 0.954 175 D HN 0.337 nan 8.370 nan 0.000 0.455 176 H N 0.623 119.748 119.070 0.092 0.000 2.270 176 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 176 H C 2.189 177.632 175.328 0.191 0.000 1.077 176 H CA 1.227 57.413 56.048 0.229 0.000 1.294 176 H CB -0.067 29.862 29.762 0.278 0.000 1.371 176 H HN -0.055 nan 8.280 nan 0.000 0.491 177 V N 1.336 121.271 119.914 0.035 0.000 2.358 177 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 177 V C 2.573 178.734 176.094 0.111 0.000 1.047 177 V CA 1.699 64.004 62.300 0.009 0.000 1.035 177 V CB -0.356 31.168 31.823 -0.500 0.000 0.658 177 V HN 0.347 nan 8.190 nan 0.000 0.452 178 K N 0.117 120.545 120.400 0.047 0.000 2.063 178 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 178 K C 2.237 178.882 176.600 0.075 0.000 1.048 178 K CA 1.561 57.899 56.287 0.084 0.000 0.928 178 K CB -0.639 31.895 32.500 0.057 0.000 0.713 178 K HN 0.563 nan 8.250 nan 0.000 0.442 179 G N 0.189 108.993 108.800 0.007 0.000 2.404 179 G HA2 -0.225 3.735 3.960 -0.002 0.000 0.215 179 G HA3 -0.225 3.735 3.960 -0.002 0.000 0.215 179 G C 1.083 175.845 174.900 -0.230 0.000 1.174 179 G CA 0.474 45.485 45.100 -0.149 0.000 0.780 179 G HN 0.339 nan 8.290 nan 0.000 0.537 180 W N -0.465 120.752 121.300 -0.139 0.000 2.418 180 W HA 0.130 4.788 4.660 -0.002 0.000 0.292 180 W C 2.317 178.824 176.519 -0.020 0.000 1.213 180 W CA 0.131 57.351 57.345 -0.207 0.000 1.283 180 W CB -0.237 28.806 29.460 -0.696 0.000 1.119 180 W HN 0.205 nan 8.180 nan 0.000 0.542 181 W N 1.592 122.922 121.300 0.049 0.000 2.358 181 W HA -0.216 4.444 4.660 -0.001 0.000 0.303 181 W C 1.618 178.025 176.519 -0.188 0.000 1.208 181 W CA 1.596 58.797 57.345 -0.239 0.000 1.274 181 W CB -0.052 29.239 29.460 -0.282 0.000 1.138 181 W HN -0.115 nan 8.180 nan 0.000 0.515 182 E N 0.065 120.230 120.200 -0.059 0.000 2.028 182 E HA -0.223 4.126 4.350 -0.002 0.000 0.191 182 E C 2.101 178.557 176.600 -0.239 0.000 0.988 182 E CA 1.290 57.584 56.400 -0.177 0.000 0.799 182 E CB -0.844 28.777 29.700 -0.131 0.000 0.755 182 E HN 0.250 nan 8.360 nan 0.000 0.447 183 M N 1.171 120.616 119.600 -0.257 0.000 2.346 183 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 183 M C 2.042 178.281 176.300 -0.101 0.000 1.064 183 M CA 1.204 56.331 55.300 -0.287 0.000 1.083 183 M CB -0.936 31.288 32.600 -0.627 0.000 1.399 183 M HN 0.125 nan 8.290 nan 0.000 0.435 184 K N -0.432 119.910 120.400 -0.098 0.000 2.280 184 K HA -0.172 4.148 4.320 -0.002 0.000 0.202 184 K C 0.718 177.239 176.600 -0.131 0.000 1.047 184 K CA 1.526 57.776 56.287 -0.061 0.000 0.942 184 K CB -0.277 32.131 32.500 -0.153 0.000 0.739 184 K HN 0.192 nan 8.250 nan 0.000 0.457 185 D N 0.960 121.233 120.400 -0.211 0.000 2.347 185 D HA -0.022 4.618 4.640 -0.002 0.000 0.215 185 D C 1.152 177.349 176.300 -0.172 0.000 0.976 185 D CA 0.714 54.591 54.000 -0.204 0.000 0.884 185 D CB 0.243 40.906 40.800 -0.229 0.000 0.915 185 D HN 0.343 nan 8.370 nan 0.000 0.526 186 R N -1.017 119.364 120.500 -0.199 0.000 2.531 186 R HA 0.212 4.551 4.340 -0.002 0.000 0.316 186 R C -0.262 175.637 176.300 -0.668 0.000 0.955 186 R CA -0.163 55.710 56.100 -0.378 0.000 1.120 186 R CB 0.794 30.829 30.300 -0.441 0.000 1.361 186 R HN 0.180 nan 8.270 nan 0.000 0.534 187 H N -0.753 118.345 119.070 0.046 0.000 3.008 187 H HA 0.206 4.761 4.556 -0.002 0.000 0.354 187 H C -0.862 174.631 175.328 0.275 0.000 1.252 187 H CA -0.755 55.418 56.048 0.210 0.000 1.117 187 H CB 1.337 31.239 29.762 0.233 0.000 1.857 187 H HN -0.163 nan 8.280 nan 0.000 0.547 188 Q N 1.815 121.946 119.800 0.551 0.000 2.664 188 Q HA 0.250 4.589 4.340 -0.002 0.000 0.223 188 Q C -0.517 175.893 176.000 0.683 0.000 1.298 188 Q CA 0.148 56.258 55.803 0.512 0.000 0.965 188 Q CB -0.102 28.904 28.738 0.447 0.000 1.510 188 Q HN 0.321 nan 8.270 nan 0.000 0.567 189 I N 2.611 123.451 120.570 0.450 0.000 2.355 189 I HA 0.170 4.340 4.170 -0.002 0.000 0.288 189 I C -0.486 175.651 176.117 0.034 0.000 0.999 189 I CA -1.077 60.436 61.300 0.354 0.000 1.163 189 I CB 1.208 39.411 38.000 0.339 0.000 1.316 189 I HN 0.271 nan 8.210 nan 0.000 0.454 190 L N 7.769 128.772 121.223 -0.366 0.000 2.283 190 L HA 0.339 4.678 4.340 -0.002 0.000 0.287 190 L C -1.098 175.683 176.870 -0.148 0.000 1.073 190 L CA 0.282 54.791 54.840 -0.552 0.000 0.822 190 L CB 0.164 41.445 42.059 -1.298 0.000 1.186 190 L HN 0.397 nan 8.230 nan 0.000 0.436 191 F N 6.243 126.115 119.950 -0.131 0.000 2.332 191 F HA 0.519 5.045 4.527 -0.002 0.000 0.368 191 F C -0.791 174.961 175.800 -0.079 0.000 1.110 191 F CA -0.622 57.358 58.000 -0.033 0.000 1.087 191 F CB 0.599 39.615 39.000 0.027 0.000 1.235 191 F HN 0.344 nan 8.300 nan 0.000 0.470 192 L N 5.155 126.312 121.223 -0.109 0.000 2.313 192 L HA 0.548 4.888 4.340 -0.002 0.000 0.268 192 L C -1.157 175.580 176.870 -0.223 0.000 1.010 192 L CA -1.070 53.739 54.840 -0.050 0.000 0.814 192 L CB 1.942 43.939 42.059 -0.103 0.000 1.304 192 L HN 0.431 nan 8.230 nan 0.000 0.441 193 F N -0.714 119.322 119.950 0.143 0.000 2.507 193 F HA 0.218 4.744 4.527 -0.001 0.000 0.325 193 F C 0.612 176.525 175.800 0.188 0.000 1.116 193 F CA -0.532 57.596 58.000 0.213 0.000 0.930 193 F CB 1.347 40.468 39.000 0.202 0.000 1.146 193 F HN 0.335 nan 8.300 nan 0.000 0.447 194 Y N 1.842 122.307 120.300 0.274 0.000 2.151 194 Y HA -0.289 4.261 4.550 -0.002 0.000 0.284 194 Y C 1.843 177.918 175.900 0.292 0.000 1.166 194 Y CA 2.181 60.422 58.100 0.234 0.000 1.163 194 Y CB 0.129 38.758 38.460 0.281 0.000 0.974 194 Y HN 0.651 nan 8.280 nan 0.000 0.511 195 E N 0.343 120.867 120.200 0.540 0.000 2.110 195 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 195 E C 1.777 178.502 176.600 0.208 0.000 0.988 195 E CA 1.548 58.170 56.400 0.371 0.000 0.804 195 E CB -0.283 29.637 29.700 0.367 0.000 0.745 195 E HN 0.549 nan 8.360 nan 0.000 0.458 196 D N 0.205 120.732 120.400 0.212 0.000 2.097 196 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 196 D C 1.976 178.321 176.300 0.074 0.000 0.989 196 D CA 0.877 54.963 54.000 0.143 0.000 0.827 196 D CB -0.223 40.694 40.800 0.194 0.000 0.966 196 D HN 0.225 nan 8.370 nan 0.000 0.456 197 I N 0.506 121.063 120.570 -0.022 0.000 2.286 197 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 197 I C 2.300 178.412 176.117 -0.009 0.000 1.115 197 I CA 0.938 62.120 61.300 -0.197 0.000 1.392 197 I CB -0.160 37.421 38.000 -0.699 0.000 1.065 197 I HN -0.089 nan 8.210 nan 0.000 0.418 198 K N 1.386 121.844 120.400 0.096 0.000 2.031 198 K HA -0.150 4.170 4.320 -0.002 0.000 0.205 198 K C 2.285 178.960 176.600 0.126 0.000 1.049 198 K CA 1.283 57.695 56.287 0.208 0.000 0.939 198 K CB -0.196 32.369 32.500 0.107 0.000 0.717 198 K HN 0.064 nan 8.250 nan 0.000 0.438 199 R N -0.269 120.288 120.500 0.096 0.000 2.073 199 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 199 R C -0.166 176.170 176.300 0.060 0.000 1.134 199 R CA 1.887 58.028 56.100 0.069 0.000 0.952 199 R CB 0.037 30.372 30.300 0.059 0.000 0.850 199 R HN 0.117 nan 8.270 nan 0.000 0.433 200 D N -1.089 119.351 120.400 0.068 0.000 2.429 200 D HA 0.161 4.800 4.640 -0.002 0.000 0.255 200 D C -2.036 174.318 176.300 0.090 0.000 1.257 200 D CA -1.996 52.047 54.000 0.073 0.000 0.890 200 D CB 1.636 42.464 40.800 0.048 0.000 1.267 200 D HN -0.009 nan 8.370 nan 0.000 0.521 201 P HA -0.166 nan 4.420 nan 0.000 0.215 201 P C 1.452 178.771 177.300 0.031 0.000 1.153 201 P CA 0.814 63.938 63.100 0.040 0.000 0.853 201 P CB 0.678 32.443 31.700 0.107 0.000 0.788 202 K N -1.045 119.391 120.400 0.062 0.000 2.103 202 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 202 K C 2.353 178.989 176.600 0.060 0.000 1.048 202 K CA 1.365 57.683 56.287 0.052 0.000 0.930 202 K CB -0.464 32.072 32.500 0.061 0.000 0.716 202 K HN 0.125 nan 8.250 nan 0.000 0.444 203 H N 0.676 119.747 119.070 0.002 0.000 2.321 203 H HA -0.062 4.493 4.556 -0.001 0.000 0.300 203 H C 1.753 177.078 175.328 -0.005 0.000 1.087 203 H CA 1.915 57.965 56.048 0.005 0.000 1.319 203 H CB 0.285 30.055 29.762 0.012 0.000 1.379 203 H HN 0.191 nan 8.280 nan 0.000 0.501 204 E N 0.311 120.506 120.200 -0.008 0.000 2.072 204 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 204 E C 2.596 179.123 176.600 -0.121 0.000 0.982 204 E CA 0.908 57.257 56.400 -0.085 0.000 0.803 204 E CB -0.225 29.438 29.700 -0.062 0.000 0.755 204 E HN 0.577 nan 8.360 nan 0.000 0.453 205 I N 0.889 121.397 120.570 -0.103 0.000 2.335 205 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 205 I C 2.718 178.796 176.117 -0.065 0.000 1.129 205 I CA 0.960 62.206 61.300 -0.089 0.000 1.402 205 I CB -0.211 37.749 38.000 -0.067 0.000 1.069 205 I HN 0.014 nan 8.210 nan 0.000 0.424 206 R N 1.134 121.589 120.500 -0.074 0.000 2.081 206 R HA -0.200 4.139 4.340 -0.002 0.000 0.235 206 R C 2.271 178.531 176.300 -0.066 0.000 1.131 206 R CA 1.584 57.644 56.100 -0.066 0.000 0.960 206 R CB -0.029 30.220 30.300 -0.084 0.000 0.856 206 R HN 0.272 nan 8.270 nan 0.000 0.436 207 K N -0.483 119.851 120.400 -0.110 0.000 2.063 207 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 207 K C 1.933 178.537 176.600 0.005 0.000 1.048 207 K CA 1.520 57.764 56.287 -0.073 0.000 0.928 207 K CB -0.030 32.398 32.500 -0.119 0.000 0.713 207 K HN 0.020 nan 8.250 nan 0.000 0.442 208 V N 1.445 121.353 119.914 -0.011 0.000 2.358 208 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 208 V C 2.189 178.335 176.094 0.088 0.000 1.047 208 V CA 1.690 64.020 62.300 0.051 0.000 1.035 208 V CB -0.451 31.360 31.823 -0.019 0.000 0.658 208 V HN 0.341 nan 8.190 nan 0.000 0.452 209 M N -0.511 119.108 119.600 0.033 0.000 2.065 209 M HA -0.268 4.211 4.480 -0.002 0.000 0.259 209 M C 2.417 178.741 176.300 0.040 0.000 1.069 209 M CA 2.052 57.367 55.300 0.025 0.000 1.110 209 M CB -0.688 31.916 32.600 0.005 0.000 1.328 209 M HN 0.319 nan 8.290 nan 0.000 0.405 210 Q N -0.280 119.550 119.800 0.049 0.000 2.077 210 Q HA -0.217 4.122 4.340 -0.002 0.000 0.206 210 Q C 1.973 178.039 176.000 0.109 0.000 0.989 210 Q CA 1.786 57.626 55.803 0.061 0.000 0.853 210 Q CB -0.441 28.330 28.738 0.055 0.000 0.907 210 Q HN 0.411 nan 8.270 nan 0.000 0.418 211 F N 0.702 120.641 119.950 -0.017 0.000 2.171 211 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 211 F C 1.787 177.580 175.800 -0.011 0.000 1.090 211 F CA 1.316 59.313 58.000 -0.006 0.000 1.293 211 F CB 0.020 39.017 39.000 -0.004 0.000 1.013 211 F HN -0.002 nan 8.300 nan 0.000 0.486 212 M N -0.625 118.956 119.600 -0.031 0.000 2.618 212 M HA 0.202 4.681 4.480 -0.002 0.000 0.240 212 M C 1.327 177.562 176.300 -0.108 0.000 1.123 212 M CA 0.821 56.041 55.300 -0.133 0.000 1.060 212 M CB -0.298 32.271 32.600 -0.051 0.000 1.535 212 M HN 0.285 nan 8.290 nan 0.000 0.507 213 G N 1.366 110.123 108.800 -0.072 0.000 2.160 213 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 213 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 213 G C -0.255 174.627 174.900 -0.030 0.000 1.022 213 G CA 0.003 45.073 45.100 -0.051 0.000 0.741 213 G HN 0.331 nan 8.290 nan 0.000 0.508 214 K N -0.286 120.103 120.400 -0.018 0.000 2.110 214 K HA 0.718 5.037 4.320 -0.002 0.000 0.263 214 K C 0.479 177.078 176.600 -0.003 0.000 0.975 214 K CA -0.667 55.614 56.287 -0.010 0.000 0.895 214 K CB 1.295 33.791 32.500 -0.008 0.000 1.060 214 K HN 0.215 nan 8.250 nan 0.000 0.448 219 T N 0.055 114.615 114.554 0.010 0.000 2.915 219 T HA -0.096 4.253 4.350 -0.002 0.000 0.269 219 T C 1.807 176.513 174.700 0.010 0.000 1.071 219 T CA 1.663 63.769 62.100 0.010 0.000 1.132 219 T CB -0.088 68.785 68.868 0.008 0.000 0.878 219 T HN 0.396 nan 8.240 nan 0.000 0.479 220 V N 0.084 120.004 119.914 0.009 0.000 2.379 220 V HA 0.063 4.182 4.120 -0.002 0.000 0.245 220 V C 2.331 178.432 176.094 0.011 0.000 1.044 220 V CA 0.926 63.231 62.300 0.009 0.000 1.036 220 V CB -1.153 30.674 31.823 0.007 0.000 0.664 220 V HN 0.348 nan 8.190 nan 0.000 0.453 221 L N 0.250 121.480 121.223 0.011 0.000 2.042 221 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 221 L C 2.584 179.466 176.870 0.020 0.000 1.076 221 L CA 2.365 57.213 54.840 0.013 0.000 0.749 221 L CB -0.520 41.547 42.059 0.013 0.000 0.893 221 L HN 0.370 nan 8.230 nan 0.000 0.432 222 D N -0.348 120.064 120.400 0.020 0.000 2.084 222 D HA -0.222 4.417 4.640 -0.002 0.000 0.194 222 D C 2.078 178.393 176.300 0.025 0.000 0.990 222 D CA 1.095 55.109 54.000 0.023 0.000 0.826 222 D CB -0.092 40.719 40.800 0.020 0.000 0.971 222 D HN 0.181 nan 8.370 nan 0.000 0.453 223 K N 0.396 120.808 120.400 0.020 0.000 2.103 223 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 223 K C 2.222 178.837 176.600 0.024 0.000 1.048 223 K CA 0.766 57.064 56.287 0.018 0.000 0.930 223 K CB -0.152 32.356 32.500 0.013 0.000 0.716 223 K HN 0.146 nan 8.250 nan 0.000 0.444 224 I N 0.315 120.901 120.570 0.026 0.000 2.163 224 I HA -0.273 3.896 4.170 -0.002 0.000 0.240 224 I C 2.263 178.413 176.117 0.055 0.000 1.081 224 I CA 0.828 62.148 61.300 0.034 0.000 1.353 224 I CB -0.270 37.744 38.000 0.023 0.000 1.054 224 I HN -0.059 nan 8.210 nan 0.000 0.407 225 V N 0.905 120.851 119.914 0.053 0.000 2.278 225 V HA -0.324 3.795 4.120 -0.002 0.000 0.251 225 V C 2.570 178.712 176.094 0.080 0.000 1.062 225 V CA 1.832 64.177 62.300 0.075 0.000 1.038 225 V CB -0.827 31.033 31.823 0.061 0.000 0.646 225 V HN 0.491 nan 8.190 nan 0.000 0.447 226 Q N -0.462 119.370 119.800 0.053 0.000 2.119 226 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 226 Q C 2.165 178.187 176.000 0.037 0.000 0.972 226 Q CA 1.453 57.281 55.803 0.041 0.000 0.847 226 Q CB -0.394 28.359 28.738 0.026 0.000 0.903 226 Q HN 0.629 nan 8.270 nan 0.000 0.433 227 E N 0.453 120.675 120.200 0.038 0.000 2.216 227 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 227 E C 1.319 177.943 176.600 0.040 0.000 0.988 227 E CA 1.261 57.676 56.400 0.026 0.000 0.834 227 E CB 0.087 29.799 29.700 0.020 0.000 0.772 227 E HN 0.465 nan 8.360 nan 0.000 0.479 228 T N -1.786 112.827 114.554 0.098 0.000 3.206 228 T HA 0.164 4.513 4.350 -0.002 0.000 0.253 228 T C 0.635 175.447 174.700 0.186 0.000 1.042 228 T CA 0.027 62.235 62.100 0.181 0.000 0.931 228 T CB -0.304 68.748 68.868 0.307 0.000 1.029 228 T HN 0.049 nan 8.240 nan 0.000 0.564 229 S N 0.304 116.053 115.700 0.083 0.000 2.585 229 S HA 0.339 4.808 4.470 -0.002 0.000 0.273 229 S C 0.799 175.351 174.600 -0.081 0.000 1.339 229 S CA -0.864 57.349 58.200 0.023 0.000 1.028 229 S CB 0.382 63.605 63.200 0.037 0.000 0.906 229 S HN 0.280 nan 8.310 nan 0.000 0.528 230 F N 2.103 121.873 119.950 -0.300 0.000 2.126 230 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 230 F C 2.330 178.017 175.800 -0.189 0.000 1.096 230 F CA 2.115 59.924 58.000 -0.318 0.000 1.255 230 F CB -0.202 38.602 39.000 -0.327 0.000 0.997 230 F HN 0.702 nan 8.300 nan 0.000 0.479 231 E N 0.579 120.748 120.200 -0.053 0.000 2.031 231 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 231 E C 2.126 178.622 176.600 -0.172 0.000 0.994 231 E CA 1.100 57.437 56.400 -0.105 0.000 0.800 231 E CB -0.755 28.940 29.700 -0.008 0.000 0.752 231 E HN 0.362 nan 8.360 nan 0.000 0.447 232 K N 0.469 120.798 120.400 -0.119 0.000 2.032 232 K HA -0.014 4.305 4.320 -0.002 0.000 0.209 232 K C 1.714 178.224 176.600 -0.150 0.000 1.048 232 K CA 0.622 56.845 56.287 -0.106 0.000 0.927 232 K CB -0.290 32.176 32.500 -0.057 0.000 0.712 232 K HN 0.197 nan 8.250 nan 0.000 0.441 257 M N 2.256 121.791 119.600 -0.109 0.000 2.557 257 M HA 0.312 4.791 4.480 -0.002 0.000 0.328 257 M C 1.268 177.698 176.300 0.216 0.000 1.423 257 M CA 0.389 55.656 55.300 -0.055 0.000 1.418 257 M CB 0.771 33.149 32.600 -0.370 0.000 1.381 257 M HN 0.616 nan 8.290 nan 0.000 0.467 258 R N 2.832 123.501 120.500 0.282 0.000 2.036 258 R HA 0.051 4.391 4.340 -0.002 0.000 0.216 258 R C 1.373 177.789 176.300 0.192 0.000 1.241 258 R CA 1.199 57.415 56.100 0.194 0.000 0.964 258 R CB 0.500 30.865 30.300 0.108 0.000 0.828 258 R HN 0.516 nan 8.270 nan 0.000 0.468 259 K N -2.096 118.252 120.400 -0.088 0.000 2.403 259 K HA 0.215 4.534 4.320 -0.002 0.000 0.199 259 K C 0.392 176.297 176.600 -1.160 0.000 1.199 259 K CA 0.608 56.654 56.287 -0.402 0.000 0.924 259 K CB 1.163 33.532 32.500 -0.219 0.000 1.137 259 K HN 0.532 nan 8.250 nan 0.000 0.510 260 G N 2.498 110.774 108.800 -0.874 0.000 2.198 260 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.257 260 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.257 260 G C 0.031 174.649 174.900 -0.469 0.000 1.042 260 G CA 0.983 45.546 45.100 -0.894 0.000 0.791 260 G HN 0.351 nan 8.290 nan 0.000 0.502 261 T N -2.003 112.425 114.554 -0.211 0.000 2.724 261 T HA 0.720 5.069 4.350 -0.002 0.000 0.274 261 T C -0.330 174.445 174.700 0.125 0.000 0.984 261 T CA 0.166 62.233 62.100 -0.056 0.000 1.024 261 T CB 1.966 70.760 68.868 -0.123 0.000 1.320 261 T HN 0.701 nan 8.240 nan 0.000 0.555 262 V N 0.948 120.933 119.914 0.119 0.000 2.495 262 V HA 0.691 4.810 4.120 -0.002 0.000 0.298 262 V C 1.192 177.335 176.094 0.082 0.000 1.031 262 V CA 0.321 62.723 62.300 0.169 0.000 0.871 262 V CB 0.747 32.698 31.823 0.214 0.000 0.988 262 V HN 1.322 nan 8.190 nan 0.000 0.432 263 G N 3.700 112.567 108.800 0.113 0.000 2.179 263 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 263 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 263 G C 0.589 175.307 174.900 -0.302 0.000 0.990 263 G CA 0.382 45.423 45.100 -0.098 0.000 0.646 263 G HN 0.776 nan 8.290 nan 0.000 0.517 264 D N 0.358 120.705 120.400 -0.087 0.000 2.311 264 D HA -0.089 4.551 4.640 -0.002 0.000 0.212 264 D C 2.306 178.626 176.300 0.033 0.000 0.972 264 D CA 1.638 55.613 54.000 -0.041 0.000 0.887 264 D CB -0.305 40.511 40.800 0.025 0.000 0.915 264 D HN 0.739 nan 8.370 nan 0.000 0.497 265 W N 1.011 122.277 121.300 -0.056 0.000 2.350 265 W HA -0.162 4.497 4.660 -0.002 0.000 0.289 265 W C 1.263 177.775 176.519 -0.012 0.000 1.215 265 W CA 0.508 57.813 57.345 -0.067 0.000 1.236 265 W CB -0.828 28.363 29.460 -0.447 0.000 1.130 265 W HN -0.010 nan 8.180 nan 0.000 0.541 266 K N 0.714 120.568 120.400 -0.911 0.000 2.147 266 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 266 K C 1.487 177.875 176.600 -0.353 0.000 1.049 266 K CA 1.385 57.147 56.287 -0.874 0.000 0.936 266 K CB -0.329 31.566 32.500 -1.009 0.000 0.722 266 K HN 0.117 nan 8.250 nan 0.000 0.446 267 N N 0.241 118.791 118.700 -0.250 0.000 2.521 267 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 267 N C 0.771 176.014 175.510 -0.444 0.000 1.146 267 N CA 0.971 53.855 53.050 -0.277 0.000 0.893 267 N CB 0.194 38.521 38.487 -0.267 0.000 0.975 267 N HN 0.402 nan 8.380 nan 0.000 0.451 268 H N -1.572 117.349 119.070 -0.249 0.000 2.348 268 H HA 0.263 4.818 4.556 -0.001 0.000 0.233 268 H C -0.329 174.776 175.328 -0.371 0.000 0.889 268 H CA -0.390 55.311 56.048 -0.578 0.000 1.034 268 H CB 0.073 29.273 29.762 -0.937 0.000 1.393 268 H HN -0.065 nan 8.280 nan 0.000 0.422 269 F N 3.310 123.284 119.950 0.040 0.000 2.543 269 F HA 0.121 4.647 4.527 -0.002 0.000 0.375 269 F C 1.286 177.142 175.800 0.093 0.000 1.075 269 F CA -0.443 57.712 58.000 0.258 0.000 1.225 269 F CB 0.325 39.573 39.000 0.414 0.000 1.099 269 F HN 0.057 nan 8.300 nan 0.000 0.561 270 T N 0.069 114.734 114.554 0.185 0.000 2.802 270 T HA 0.160 4.509 4.350 -0.002 0.000 0.305 270 T C 1.325 176.116 174.700 0.152 0.000 1.053 270 T CA -0.864 61.293 62.100 0.094 0.000 1.058 270 T CB 0.883 69.762 68.868 0.018 0.000 0.988 270 T HN 0.323 nan 8.240 nan 0.000 0.539 271 V N 2.042 122.016 119.914 0.100 0.000 2.324 271 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 271 V C 3.071 179.235 176.094 0.117 0.000 1.060 271 V CA 2.465 64.832 62.300 0.112 0.000 1.042 271 V CB -1.672 30.189 31.823 0.065 0.000 0.650 271 V HN 1.089 nan 8.190 nan 0.000 0.450 272 A N -1.181 121.681 122.820 0.069 0.000 1.930 272 A HA -0.247 4.073 4.320 -0.002 0.000 0.217 272 A C 2.172 179.789 177.584 0.056 0.000 1.175 272 A CA 1.698 53.767 52.037 0.053 0.000 0.627 272 A CB -0.434 18.574 19.000 0.013 0.000 0.815 272 A HN 0.615 nan 8.150 nan 0.000 0.443 273 Q N -0.738 119.051 119.800 -0.019 0.000 2.084 273 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 273 Q C 2.094 178.304 176.000 0.351 0.000 0.978 273 Q CA 1.581 57.289 55.803 -0.158 0.000 0.844 273 Q CB -0.243 28.097 28.738 -0.664 0.000 0.898 273 Q HN 0.724 nan 8.270 nan 0.000 0.426 274 N N 0.646 119.617 118.700 0.452 0.000 2.120 274 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 274 N C 1.312 177.036 175.510 0.355 0.000 1.024 274 N CA 1.409 54.764 53.050 0.508 0.000 0.852 274 N CB 0.126 38.865 38.487 0.421 0.000 1.003 274 N HN 0.249 nan 8.380 nan 0.000 0.424 275 E N -0.215 120.136 120.200 0.253 0.000 2.072 275 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 275 E C 2.085 178.811 176.600 0.211 0.000 0.985 275 E CA 0.724 57.238 56.400 0.189 0.000 0.801 275 E CB -0.097 29.681 29.700 0.131 0.000 0.750 275 E HN 0.348 nan 8.360 nan 0.000 0.452 276 R N 0.494 121.140 120.500 0.243 0.000 2.070 276 R HA -0.172 4.168 4.340 -0.002 0.000 0.233 276 R C 2.223 178.717 176.300 0.323 0.000 1.137 276 R CA 1.391 57.641 56.100 0.250 0.000 0.945 276 R CB -0.424 30.034 30.300 0.262 0.000 0.845 276 R HN 0.142 nan 8.270 nan 0.000 0.430 277 F N 1.827 121.996 119.950 0.365 0.000 2.126 277 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 277 F C 1.697 177.621 175.800 0.207 0.000 1.096 277 F CA 2.055 60.258 58.000 0.338 0.000 1.255 277 F CB -0.172 39.144 39.000 0.528 0.000 0.997 277 F HN 0.139 nan 8.300 nan 0.000 0.479 278 D N 0.198 120.818 120.400 0.367 0.000 2.123 278 D HA -0.230 4.409 4.640 -0.002 0.000 0.196 278 D C 2.212 178.592 176.300 0.133 0.000 0.992 278 D CA 1.526 55.651 54.000 0.209 0.000 0.833 278 D CB -0.528 40.362 40.800 0.151 0.000 0.954 278 D HN 0.590 nan 8.370 nan 0.000 0.455 279 E N 0.689 120.951 120.200 0.104 0.000 2.051 279 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 279 E C 2.308 178.903 176.600 -0.008 0.000 0.991 279 E CA 0.729 57.161 56.400 0.053 0.000 0.799 279 E CB -0.287 29.444 29.700 0.051 0.000 0.748 279 E HN 0.249 nan 8.360 nan 0.000 0.449 280 I N 0.295 120.828 120.570 -0.063 0.000 2.163 280 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 280 I C 2.571 178.524 176.117 -0.274 0.000 1.085 280 I CA 1.547 62.730 61.300 -0.195 0.000 1.347 280 I CB -0.462 37.383 38.000 -0.257 0.000 1.044 280 I HN 0.214 nan 8.210 nan 0.000 0.408 281 Y N 1.790 121.865 120.300 -0.376 0.000 2.128 281 Y HA -0.297 4.252 4.550 -0.002 0.000 0.284 281 Y C 2.764 178.610 175.900 -0.090 0.000 1.154 281 Y CA 1.677 59.647 58.100 -0.216 0.000 1.149 281 Y CB -0.192 38.208 38.460 -0.100 0.000 0.976 281 Y HN -0.025 nan 8.280 nan 0.000 0.505 282 R N -0.236 120.348 120.500 0.141 0.000 2.103 282 R HA -0.201 4.138 4.340 -0.002 0.000 0.242 282 R C 2.392 178.664 176.300 -0.047 0.000 1.142 282 R CA 1.881 58.028 56.100 0.078 0.000 0.960 282 R CB -0.331 30.022 30.300 0.088 0.000 0.858 282 R HN 0.387 nan 8.270 nan 0.000 0.439 283 R N 0.633 121.075 120.500 -0.097 0.000 2.075 283 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 283 R C 2.171 178.355 176.300 -0.193 0.000 1.126 283 R CA 1.241 57.264 56.100 -0.128 0.000 0.963 283 R CB -0.086 30.133 30.300 -0.135 0.000 0.858 283 R HN 0.213 nan 8.270 nan 0.000 0.435 284 K N -0.268 119.938 120.400 -0.323 0.000 2.155 284 K HA 0.036 4.356 4.320 -0.002 0.000 0.203 284 K C 1.557 178.005 176.600 -0.254 0.000 1.052 284 K CA 0.776 56.829 56.287 -0.389 0.000 0.948 284 K CB 0.195 32.198 32.500 -0.829 0.000 0.728 284 K HN 0.068 nan 8.250 nan 0.000 0.448 285 M N 0.904 120.340 119.600 -0.273 0.000 2.431 285 M HA 0.085 4.564 4.480 -0.002 0.000 0.237 285 M C 0.010 176.256 176.300 -0.090 0.000 1.130 285 M CA 0.156 55.340 55.300 -0.193 0.000 1.002 285 M CB -0.304 32.072 32.600 -0.373 0.000 1.524 285 M HN 0.088 nan 8.290 nan 0.000 0.482 286 E N 1.049 121.201 120.200 -0.080 0.000 2.585 286 E HA 0.166 4.515 4.350 -0.002 0.000 0.252 286 E C 1.070 177.659 176.600 -0.018 0.000 0.981 286 E CA 0.884 57.262 56.400 -0.038 0.000 0.943 286 E CB 0.227 29.900 29.700 -0.044 0.000 0.923 286 E HN 0.659 nan 8.360 nan 0.000 0.486 287 G N 3.334 112.134 108.800 0.001 0.000 2.148 287 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.254 287 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.254 287 G C 0.261 175.182 174.900 0.035 0.000 0.981 287 G CA 0.591 45.701 45.100 0.015 0.000 0.670 287 G HN 0.754 nan 8.290 nan 0.000 0.528 288 T N -1.870 112.702 114.554 0.029 0.000 2.907 288 T HA 0.655 5.004 4.350 -0.002 0.000 0.284 288 T C 1.147 175.870 174.700 0.039 0.000 1.004 288 T CA 0.555 62.686 62.100 0.052 0.000 1.063 288 T CB 1.811 70.669 68.868 -0.017 0.000 0.992 288 T HN 1.086 nan 8.240 nan 0.000 0.483 289 S N 1.980 117.748 115.700 0.114 0.000 2.583 289 S HA 0.261 4.731 4.470 -0.002 0.000 0.239 289 S C 0.335 174.895 174.600 -0.067 0.000 0.966 289 S CA -0.802 57.458 58.200 0.101 0.000 0.973 289 S CB -0.737 62.596 63.200 0.221 0.000 0.794 289 S HN 0.799 nan 8.310 nan 0.000 0.463 290 I N 2.357 122.684 120.570 -0.405 0.000 2.395 290 I HA 0.426 4.595 4.170 -0.002 0.000 0.289 290 I C -0.564 175.343 176.117 -0.350 0.000 1.023 290 I CA -0.621 60.205 61.300 -0.789 0.000 1.350 290 I CB 0.986 38.170 38.000 -1.361 0.000 1.409 290 I HN 0.230 nan 8.210 nan 0.000 0.507 291 N N 5.713 124.148 118.700 -0.443 0.000 2.321 291 N HA 0.491 5.230 4.740 -0.002 0.000 0.299 291 N C -1.777 173.417 175.510 -0.527 0.000 1.048 291 N CA -0.353 52.527 53.050 -0.283 0.000 0.836 291 N CB 1.069 39.423 38.487 -0.221 0.000 1.269 291 N HN 0.336 nan 8.380 nan 0.000 0.486 292 F N 0.910 120.822 119.950 -0.064 0.000 2.508 292 F HA 0.449 4.975 4.527 -0.001 0.000 0.325 292 F C 0.468 176.237 175.800 -0.050 0.000 1.090 292 F CA -0.690 57.289 58.000 -0.035 0.000 0.945 292 F CB 1.950 41.026 39.000 0.128 0.000 1.156 292 F HN 0.309 nan 8.300 nan 0.000 0.463 293 S N 3.642 119.430 115.700 0.147 0.000 2.548 293 S HA 0.230 4.699 4.470 -0.002 0.000 0.277 293 S C 0.699 175.405 174.600 0.176 0.000 1.315 293 S CA -0.554 57.724 58.200 0.129 0.000 1.050 293 S CB 0.875 64.143 63.200 0.113 0.000 0.918 293 S HN 0.498 nan 8.310 nan 0.000 0.497 294 M N 1.319 121.004 119.600 0.141 0.000 2.333 294 M HA 0.235 4.714 4.480 -0.002 0.000 0.257 294 M C 0.263 176.753 176.300 0.315 0.000 1.078 294 M CA 0.385 55.800 55.300 0.191 0.000 1.005 294 M CB -0.973 31.699 32.600 0.120 0.000 1.444 294 M HN 0.807 nan 8.290 nan 0.000 0.496 295 E N 0.032 120.346 120.200 0.191 0.000 2.407 295 E HA 0.821 5.170 4.350 -0.002 0.000 0.279 295 E C -0.748 175.907 176.600 0.092 0.000 1.012 295 E CA -0.921 55.554 56.400 0.126 0.000 0.800 295 E CB 2.437 32.184 29.700 0.079 0.000 1.276 295 E HN 0.026 nan 8.360 nan 0.000 0.452 296 L N 0.000 121.259 121.223 0.060 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 296 L CA 0.000 54.867 54.840 0.045 0.000 0.813 296 L CB 0.000 42.092 42.059 0.055 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502