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 3nnl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNREQVEQLK QEYEEKGYCQ IKKIFDFSAI KTIQKTLDQX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXAYDL VKYDFVSSFI QEKLALLNYI TGKNLMIMHN DATA SEQUENCE ALFSVEPNHK GLPWHVGVGS FSFTKTEDFG ASIWIPLDKI TKEHRGGMQY DATA SEQUENCE VSTKIFPGQF YYSVFDLHLK NNIKWDESQG DLNEYVANAN TIYNKITEDV DATA SEQUENCE IDYTIKDGYE EDEYNLGDAF FFNKYVLHQS VPLKPGLHKL RRAFVIRLVD DATA SEQUENCE YDTRVDEERL GLFSKYSQLH SRYYKTLPRY NKDSVLVMVS RAVQKGLKSP DATA SEQUENCE YLRDIPHVQQ TLAARMAA 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 N N 1.654 120.350 118.700 -0.007 0.000 2.386 2 N HA 0.032 4.770 4.740 -0.003 0.000 0.273 2 N C 0.779 176.286 175.510 -0.005 0.000 1.331 2 N CA 0.613 53.660 53.050 -0.004 0.000 0.891 2 N CB 0.652 39.142 38.487 0.006 0.000 1.139 2 N HN 0.507 nan 8.380 nan 0.000 0.487 3 R N 2.298 122.789 120.500 -0.015 0.000 2.200 3 R HA -0.174 4.164 4.340 -0.003 0.000 0.234 3 R C 1.436 177.738 176.300 0.003 0.000 1.127 3 R CA 1.246 57.333 56.100 -0.021 0.000 0.989 3 R CB -0.056 30.222 30.300 -0.037 0.000 0.869 3 R HN 0.735 nan 8.270 nan 0.000 0.459 4 E N 1.081 121.287 120.200 0.010 0.000 2.076 4 E HA -0.230 4.118 4.350 -0.003 0.000 0.190 4 E C 2.078 178.698 176.600 0.032 0.000 0.979 4 E CA 0.803 57.216 56.400 0.021 0.000 0.807 4 E CB 0.143 29.853 29.700 0.017 0.000 0.761 4 E HN 0.312 nan 8.360 nan 0.000 0.454 5 Q N 0.429 120.245 119.800 0.028 0.000 2.096 5 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 5 Q C 2.122 178.150 176.000 0.047 0.000 0.982 5 Q CA 1.958 57.782 55.803 0.035 0.000 0.850 5 Q CB -0.000 28.754 28.738 0.027 0.000 0.901 5 Q HN 0.198 nan 8.270 nan 0.000 0.422 6 V N 1.045 120.987 119.914 0.046 0.000 2.295 6 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 6 V C 2.302 178.474 176.094 0.130 0.000 1.049 6 V CA 2.146 64.492 62.300 0.077 0.000 1.024 6 V CB -0.681 31.175 31.823 0.054 0.000 0.648 6 V HN 0.428 nan 8.190 nan 0.000 0.447 7 E N 0.033 120.305 120.200 0.121 0.000 2.153 7 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 7 E C 2.204 178.855 176.600 0.085 0.000 0.988 7 E CA 1.475 57.955 56.400 0.133 0.000 0.811 7 E CB -0.199 29.559 29.700 0.097 0.000 0.746 7 E HN 0.675 nan 8.360 nan 0.000 0.466 8 Q N -0.701 119.140 119.800 0.068 0.000 2.096 8 Q HA 0.015 4.353 4.340 -0.003 0.000 0.197 8 Q C 2.309 178.348 176.000 0.065 0.000 0.964 8 Q CA 1.032 56.869 55.803 0.058 0.000 0.838 8 Q CB -0.021 28.749 28.738 0.052 0.000 0.906 8 Q HN 0.292 nan 8.270 nan 0.000 0.444 9 L N 0.901 122.168 121.223 0.073 0.000 2.042 9 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 9 L C 2.521 179.444 176.870 0.089 0.000 1.076 9 L CA 1.334 56.226 54.840 0.086 0.000 0.749 9 L CB -0.467 41.632 42.059 0.067 0.000 0.893 9 L HN 0.167 nan 8.230 nan 0.000 0.432 10 K N 0.008 120.438 120.400 0.049 0.000 2.103 10 K HA -0.236 4.082 4.320 -0.003 0.000 0.207 10 K C 2.120 178.749 176.600 0.047 0.000 1.048 10 K CA 1.528 57.815 56.287 -0.000 0.000 0.930 10 K CB 0.024 32.442 32.500 -0.137 0.000 0.716 10 K HN 0.389 nan 8.250 nan 0.000 0.444 11 Q N 0.011 119.836 119.800 0.043 0.000 2.083 11 Q HA -0.150 4.188 4.340 -0.003 0.000 0.198 11 Q C 2.007 178.023 176.000 0.027 0.000 0.969 11 Q CA 1.403 57.223 55.803 0.029 0.000 0.838 11 Q CB 0.095 28.848 28.738 0.025 0.000 0.900 11 Q HN 0.411 nan 8.270 nan 0.000 0.436 12 E N -0.001 120.227 120.200 0.047 0.000 2.047 12 E HA -0.233 4.115 4.350 -0.003 0.000 0.191 12 E C 1.814 178.411 176.600 -0.005 0.000 0.987 12 E CA 0.913 57.326 56.400 0.021 0.000 0.799 12 E CB -0.174 29.560 29.700 0.056 0.000 0.752 12 E HN 0.402 nan 8.360 nan 0.000 0.449 13 Y N 1.605 121.898 120.300 -0.012 0.000 2.207 13 Y HA -0.202 4.347 4.550 -0.003 0.000 0.287 13 Y C 1.752 177.653 175.900 0.001 0.000 1.156 13 Y CA 2.124 60.232 58.100 0.013 0.000 1.182 13 Y CB 0.040 38.550 38.460 0.082 0.000 0.979 13 Y HN 0.100 nan 8.280 nan 0.000 0.521 14 E N -0.473 119.666 120.200 -0.101 0.000 2.274 14 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 14 E C 1.837 178.331 176.600 -0.177 0.000 0.996 14 E CA 1.028 57.337 56.400 -0.152 0.000 0.840 14 E CB 0.020 29.715 29.700 -0.009 0.000 0.772 14 E HN 0.595 nan 8.360 nan 0.000 0.491 15 E N 1.424 121.530 120.200 -0.157 0.000 2.075 15 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 15 E C 1.445 177.942 176.600 -0.172 0.000 0.969 15 E CA 1.186 57.510 56.400 -0.127 0.000 0.815 15 E CB 0.232 29.881 29.700 -0.085 0.000 0.776 15 E HN -0.008 nan 8.360 nan 0.000 0.457 16 K N -1.334 118.900 120.400 -0.277 0.000 2.367 16 K HA 0.316 4.634 4.320 -0.003 0.000 0.195 16 K C 0.930 177.361 176.600 -0.282 0.000 1.060 16 K CA 0.446 56.528 56.287 -0.342 0.000 1.022 16 K CB 1.072 33.131 32.500 -0.736 0.000 0.894 16 K HN 0.257 nan 8.250 nan 0.000 0.540 17 G N 1.742 110.299 108.800 -0.404 0.000 2.176 17 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.253 17 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.253 17 G C -0.204 174.717 174.900 0.035 0.000 0.979 17 G CA 0.873 45.775 45.100 -0.330 0.000 0.641 17 G HN 0.408 nan 8.290 nan 0.000 0.530 18 Y N -1.828 118.524 120.300 0.086 0.000 2.638 18 Y HA 0.689 5.236 4.550 -0.004 0.000 0.335 18 Y C -0.133 175.899 175.900 0.220 0.000 1.155 18 Y CA -1.994 56.197 58.100 0.152 0.000 1.046 18 Y CB 0.610 39.062 38.460 -0.013 0.000 1.303 18 Y HN 1.032 nan 8.280 nan 0.000 0.460 19 C N 0.983 120.551 119.300 0.446 0.000 2.985 19 C HA 0.639 5.097 4.460 -0.003 0.000 0.332 19 C C -1.056 174.194 174.990 0.433 0.000 1.164 19 C CA -0.780 58.495 59.018 0.427 0.000 1.347 19 C CB 1.504 29.426 27.740 0.304 0.000 1.764 19 C HN 1.189 nan 8.230 nan 0.000 0.489 20 Q N 1.830 121.943 119.800 0.521 0.000 2.267 20 Q HA 0.626 4.964 4.340 -0.003 0.000 0.255 20 Q C -1.040 175.134 176.000 0.290 0.000 0.923 20 Q CA -0.232 55.883 55.803 0.520 0.000 0.925 20 Q CB 0.729 29.701 28.738 0.389 0.000 1.195 20 Q HN 0.829 nan 8.270 nan 0.000 0.417 21 I N 4.891 125.623 120.570 0.270 0.000 2.388 21 I HA 0.246 4.414 4.170 -0.003 0.000 0.281 21 I C -0.136 176.038 176.117 0.096 0.000 1.046 21 I CA -0.840 60.539 61.300 0.132 0.000 1.187 21 I CB 0.945 38.976 38.000 0.052 0.000 1.351 21 I HN 0.318 nan 8.210 nan 0.000 0.472 22 K N 6.016 126.454 120.400 0.064 0.000 2.416 22 K HA 0.106 4.424 4.320 -0.003 0.000 0.283 22 K C 0.491 177.113 176.600 0.037 0.000 1.037 22 K CA 0.175 56.490 56.287 0.046 0.000 0.995 22 K CB 0.444 32.964 32.500 0.032 0.000 0.938 22 K HN 0.454 nan 8.250 nan 0.000 0.475 23 K N 1.459 121.893 120.400 0.057 0.000 3.129 23 K HA -0.226 4.092 4.320 -0.003 0.000 0.273 23 K C 1.048 177.642 176.600 -0.009 0.000 1.123 23 K CA 0.488 56.809 56.287 0.055 0.000 0.800 23 K CB -1.433 31.099 32.500 0.054 0.000 1.238 23 K HN 0.626 nan 8.250 nan 0.000 0.492 24 I N -0.021 120.490 120.570 -0.097 0.000 2.493 24 I HA -0.130 4.038 4.170 -0.003 0.000 0.254 24 I C 0.054 175.900 176.117 -0.451 0.000 1.160 24 I CA 1.116 62.223 61.300 -0.323 0.000 1.445 24 I CB 0.236 37.941 38.000 -0.492 0.000 1.086 24 I HN 0.065 nan 8.210 nan 0.000 0.433 25 F N 0.808 120.795 119.950 0.063 0.000 2.508 25 F HA 0.352 4.877 4.527 -0.003 0.000 0.325 25 F C 0.015 175.860 175.800 0.076 0.000 1.090 25 F CA -1.408 56.628 58.000 0.060 0.000 0.945 25 F CB 0.679 39.696 39.000 0.027 0.000 1.156 25 F HN -0.179 nan 8.300 nan 0.000 0.463 26 D N 2.425 123.020 120.400 0.325 0.000 2.424 26 D HA -0.039 4.599 4.640 -0.003 0.000 0.244 26 D C 1.153 177.591 176.300 0.230 0.000 1.134 26 D CA 0.103 54.249 54.000 0.244 0.000 0.881 26 D CB 0.507 41.434 40.800 0.213 0.000 1.191 26 D HN 0.492 nan 8.370 nan 0.000 0.445 27 F N 2.449 122.458 119.950 0.097 0.000 2.087 27 F HA -0.345 4.180 4.527 -0.003 0.000 0.299 27 F C 2.230 178.058 175.800 0.046 0.000 1.100 27 F CA 1.926 59.965 58.000 0.065 0.000 1.226 27 F CB -0.146 38.887 39.000 0.055 0.000 0.983 27 F HN 0.261 nan 8.300 nan 0.000 0.479 28 S N 0.614 116.491 115.700 0.295 0.000 2.389 28 S HA -0.369 4.099 4.470 -0.003 0.000 0.229 28 S C 2.302 176.918 174.600 0.027 0.000 1.048 28 S CA 1.784 60.089 58.200 0.176 0.000 1.117 28 S CB -1.325 61.986 63.200 0.184 0.000 1.020 28 S HN 0.630 nan 8.310 nan 0.000 0.430 29 A N 1.687 124.546 122.820 0.065 0.000 1.892 29 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 29 A C 2.064 179.447 177.584 -0.335 0.000 1.188 29 A CA 1.676 53.706 52.037 -0.012 0.000 0.631 29 A CB -0.805 18.270 19.000 0.125 0.000 0.822 29 A HN 0.433 nan 8.150 nan 0.000 0.447 30 I N -0.233 120.150 120.570 -0.313 0.000 2.226 30 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 30 I C 2.371 178.256 176.117 -0.387 0.000 1.100 30 I CA 1.973 63.037 61.300 -0.393 0.000 1.374 30 I CB -1.181 36.602 38.000 -0.361 0.000 1.057 30 I HN 0.438 nan 8.210 nan 0.000 0.413 31 K N 0.304 120.452 120.400 -0.420 0.000 2.097 31 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 31 K C 2.094 178.592 176.600 -0.171 0.000 1.050 31 K CA 1.605 57.706 56.287 -0.310 0.000 0.938 31 K CB 0.058 32.392 32.500 -0.276 0.000 0.718 31 K HN 0.224 nan 8.250 nan 0.000 0.442 32 T N 1.779 116.247 114.554 -0.143 0.000 2.580 32 T HA -0.183 4.165 4.350 -0.003 0.000 0.265 32 T C 1.817 176.433 174.700 -0.140 0.000 1.063 32 T CA 1.923 63.972 62.100 -0.085 0.000 1.170 32 T CB -0.258 68.622 68.868 0.020 0.000 0.863 32 T HN 0.186 nan 8.240 nan 0.000 0.418 33 I N 0.950 121.340 120.570 -0.300 0.000 2.151 33 I HA -0.269 3.899 4.170 -0.003 0.000 0.243 33 I C 2.869 178.970 176.117 -0.026 0.000 1.080 33 I CA 1.649 62.828 61.300 -0.201 0.000 1.339 33 I CB -0.541 37.173 38.000 -0.476 0.000 1.039 33 I HN 0.329 nan 8.210 nan 0.000 0.409 34 Q N 1.328 121.064 119.800 -0.107 0.000 2.124 34 Q HA -0.259 4.079 4.340 -0.003 0.000 0.202 34 Q C 2.271 178.243 176.000 -0.047 0.000 0.977 34 Q CA 1.659 57.419 55.803 -0.071 0.000 0.850 34 Q CB 0.002 28.657 28.738 -0.140 0.000 0.901 34 Q HN 0.372 nan 8.270 nan 0.000 0.429 35 K N -0.819 119.543 120.400 -0.064 0.000 2.103 35 K HA -0.073 4.245 4.320 -0.003 0.000 0.204 35 K C 1.745 178.312 176.600 -0.055 0.000 1.052 35 K CA 1.529 57.786 56.287 -0.050 0.000 0.945 35 K CB 0.106 32.579 32.500 -0.046 0.000 0.722 35 K HN 0.181 nan 8.250 nan 0.000 0.443 36 T N 2.017 116.523 114.554 -0.081 0.000 2.821 36 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 36 T C 1.769 176.409 174.700 -0.102 0.000 1.046 36 T CA 0.853 62.846 62.100 -0.178 0.000 1.139 36 T CB -0.021 68.586 68.868 -0.435 0.000 0.871 36 T HN 0.156 nan 8.240 nan 0.000 0.454 37 L N 1.084 122.337 121.223 0.051 0.000 2.046 37 L HA -0.096 4.241 4.340 -0.003 0.000 0.208 37 L C 2.115 179.013 176.870 0.046 0.000 1.077 37 L CA 1.130 56.048 54.840 0.131 0.000 0.747 37 L CB -0.617 41.529 42.059 0.145 0.000 0.896 37 L HN 0.187 nan 8.230 nan 0.000 0.432 38 D N -0.306 120.097 120.400 0.005 0.000 2.403 38 D HA -0.081 4.557 4.640 -0.003 0.000 0.227 38 D C 1.070 177.362 176.300 -0.014 0.000 0.995 38 D CA 0.712 54.706 54.000 -0.010 0.000 0.928 38 D CB 0.030 40.818 40.800 -0.020 0.000 0.887 38 D HN 0.382 nan 8.370 nan 0.000 0.529 68 Y N 1.528 121.814 120.300 -0.023 0.000 2.490 68 Y HA 0.183 4.731 4.550 -0.003 0.000 0.285 68 Y C 1.486 177.384 175.900 -0.003 0.000 1.117 68 Y CA 1.503 59.591 58.100 -0.021 0.000 1.262 68 Y CB 0.058 38.501 38.460 -0.028 0.000 1.043 68 Y HN 0.368 nan 8.280 nan 0.000 0.553 69 D N -0.041 120.268 120.400 -0.153 0.000 2.309 69 D HA -0.184 4.454 4.640 -0.003 0.000 0.212 69 D C 1.967 178.252 176.300 -0.025 0.000 0.968 69 D CA 0.825 54.733 54.000 -0.152 0.000 0.882 69 D CB -0.171 40.637 40.800 0.014 0.000 0.918 69 D HN 0.377 nan 8.370 nan 0.000 0.503 70 L N 0.149 121.357 121.223 -0.024 0.000 2.046 70 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 70 L C 2.108 179.015 176.870 0.061 0.000 1.077 70 L CA 1.752 56.642 54.840 0.084 0.000 0.747 70 L CB -0.274 41.796 42.059 0.017 0.000 0.896 70 L HN 0.277 nan 8.230 nan 0.000 0.432 71 V N -4.842 115.011 119.914 -0.100 0.000 3.605 71 V HA 0.125 4.243 4.120 -0.003 0.000 0.284 71 V C 2.152 178.107 176.094 -0.232 0.000 1.386 71 V CA 0.507 62.754 62.300 -0.089 0.000 1.053 71 V CB -0.532 31.291 31.823 0.000 0.000 0.857 71 V HN 0.432 nan 8.190 nan 0.000 0.436 72 K N 0.727 120.807 120.400 -0.534 0.000 2.189 72 K HA -0.208 4.110 4.320 -0.003 0.000 0.207 72 K C 0.984 177.246 176.600 -0.564 0.000 1.046 72 K CA 2.488 58.302 56.287 -0.787 0.000 0.928 72 K CB -0.280 31.612 32.500 -1.014 0.000 0.720 72 K HN 0.664 nan 8.250 nan 0.000 0.458 73 Y N -0.076 120.158 120.300 -0.109 0.000 2.716 73 Y HA 0.176 4.724 4.550 -0.003 0.000 0.260 73 Y C 0.336 176.014 175.900 -0.371 0.000 1.141 73 Y CA -0.673 57.316 58.100 -0.184 0.000 1.168 73 Y CB 0.595 38.984 38.460 -0.118 0.000 1.189 73 Y HN 0.039 nan 8.280 nan 0.000 0.549 74 D N 0.295 120.661 120.400 -0.057 0.000 2.311 74 D HA -0.184 4.454 4.640 -0.003 0.000 0.212 74 D C 1.804 178.088 176.300 -0.026 0.000 0.972 74 D CA 1.199 55.170 54.000 -0.048 0.000 0.887 74 D CB -0.328 40.487 40.800 0.025 0.000 0.915 74 D HN 0.528 nan 8.370 nan 0.000 0.497 75 F N -1.329 118.650 119.950 0.047 0.000 2.546 75 F HA -0.010 4.515 4.527 -0.003 0.000 0.298 75 F C 1.607 177.474 175.800 0.111 0.000 1.120 75 F CA 0.251 58.296 58.000 0.075 0.000 1.456 75 F CB -0.752 38.305 39.000 0.096 0.000 1.088 75 F HN -0.153 nan 8.300 nan 0.000 0.572 76 V N -0.433 119.122 119.914 -0.598 0.000 2.591 76 V HA -0.169 3.949 4.120 -0.003 0.000 0.249 76 V C 2.477 178.485 176.094 -0.143 0.000 1.053 76 V CA 1.537 63.524 62.300 -0.521 0.000 1.068 76 V CB -0.942 30.252 31.823 -1.047 0.000 0.689 76 V HN 0.421 nan 8.190 nan 0.000 0.462 77 S N 1.590 117.213 115.700 -0.128 0.000 2.372 77 S HA -0.269 4.199 4.470 -0.003 0.000 0.227 77 S C 2.307 176.897 174.600 -0.016 0.000 1.044 77 S CA 2.110 60.276 58.200 -0.057 0.000 1.050 77 S CB -0.480 62.696 63.200 -0.040 0.000 0.901 77 S HN 0.844 nan 8.310 nan 0.000 0.447 78 S N 1.338 117.020 115.700 -0.030 0.000 2.370 78 S HA -0.114 4.354 4.470 -0.003 0.000 0.226 78 S C 1.618 176.123 174.600 -0.158 0.000 1.033 78 S CA 1.290 59.418 58.200 -0.120 0.000 1.011 78 S CB -0.983 62.087 63.200 -0.216 0.000 0.852 78 S HN 0.458 nan 8.310 nan 0.000 0.457 79 F N 1.789 121.694 119.950 -0.075 0.000 2.134 79 F HA -0.007 4.518 4.527 -0.003 0.000 0.299 79 F C 2.335 178.162 175.800 0.044 0.000 1.097 79 F CA 0.729 58.683 58.000 -0.077 0.000 1.264 79 F CB -0.466 38.366 39.000 -0.280 0.000 1.001 79 F HN 0.172 nan 8.300 nan 0.000 0.479 80 I N 0.003 120.681 120.570 0.180 0.000 2.286 80 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 80 I C 2.395 178.584 176.117 0.120 0.000 1.104 80 I CA 1.250 62.663 61.300 0.187 0.000 1.397 80 I CB -1.563 36.489 38.000 0.087 0.000 1.072 80 I HN 0.287 nan 8.210 nan 0.000 0.417 81 Q N 1.280 121.114 119.800 0.057 0.000 2.234 81 Q HA -0.224 4.114 4.340 -0.003 0.000 0.206 81 Q C 1.739 177.750 176.000 0.018 0.000 0.980 81 Q CA 1.528 57.344 55.803 0.023 0.000 0.869 81 Q CB 0.081 28.816 28.738 -0.005 0.000 0.912 81 Q HN 0.574 nan 8.270 nan 0.000 0.436 82 E N -0.305 119.917 120.200 0.036 0.000 2.338 82 E HA -0.116 4.231 4.350 -0.003 0.000 0.197 82 E C 1.280 177.891 176.600 0.019 0.000 1.007 82 E CA 0.524 56.939 56.400 0.025 0.000 0.849 82 E CB 0.253 29.980 29.700 0.045 0.000 0.774 82 E HN 0.164 nan 8.360 nan 0.000 0.506 83 K N 0.232 120.650 120.400 0.029 0.000 2.355 83 K HA 0.160 4.478 4.320 -0.003 0.000 0.198 83 K C 1.843 178.404 176.600 -0.065 0.000 1.039 83 K CA 0.022 56.288 56.287 -0.035 0.000 1.075 83 K CB 0.337 32.797 32.500 -0.067 0.000 0.870 83 K HN 0.154 nan 8.250 nan 0.000 0.540 84 L N 0.675 121.877 121.223 -0.036 0.000 2.127 84 L HA -0.156 4.182 4.340 -0.003 0.000 0.211 84 L C 2.354 179.183 176.870 -0.069 0.000 1.089 84 L CA 1.346 56.156 54.840 -0.051 0.000 0.757 84 L CB -0.707 41.342 42.059 -0.017 0.000 0.899 84 L HN 0.078 nan 8.230 nan 0.000 0.434 85 A N 0.224 123.011 122.820 -0.056 0.000 1.902 85 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 85 A C 2.211 179.769 177.584 -0.045 0.000 1.181 85 A CA 1.633 53.640 52.037 -0.050 0.000 0.623 85 A CB -0.608 18.361 19.000 -0.051 0.000 0.818 85 A HN 0.313 nan 8.150 nan 0.000 0.443 86 L N 0.053 121.234 121.223 -0.068 0.000 1.970 86 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 86 L C 2.341 179.144 176.870 -0.111 0.000 1.071 86 L CA 1.921 56.722 54.840 -0.065 0.000 0.751 86 L CB -0.625 41.370 42.059 -0.107 0.000 0.889 86 L HN 0.417 nan 8.230 nan 0.000 0.432 87 L N -0.300 120.784 121.223 -0.232 0.000 2.127 87 L HA -0.222 4.116 4.340 -0.003 0.000 0.211 87 L C 2.302 178.984 176.870 -0.313 0.000 1.089 87 L CA 1.148 55.735 54.840 -0.422 0.000 0.757 87 L CB -0.946 40.791 42.059 -0.536 0.000 0.899 87 L HN 0.398 nan 8.230 nan 0.000 0.434 88 N N -0.465 118.133 118.700 -0.171 0.000 2.166 88 N HA -0.225 4.512 4.740 -0.003 0.000 0.186 88 N C 1.734 177.179 175.510 -0.108 0.000 1.019 88 N CA 1.203 54.175 53.050 -0.131 0.000 0.856 88 N CB -0.384 38.059 38.487 -0.073 0.000 0.993 88 N HN 0.340 nan 8.380 nan 0.000 0.426 89 Y N 1.393 121.594 120.300 -0.164 0.000 2.200 89 Y HA 0.036 4.584 4.550 -0.003 0.000 0.290 89 Y C 2.125 177.942 175.900 -0.138 0.000 1.137 89 Y CA 1.105 59.127 58.100 -0.129 0.000 1.163 89 Y CB -0.445 37.951 38.460 -0.107 0.000 0.988 89 Y HN -0.033 nan 8.280 nan 0.000 0.518 90 I N -0.126 120.261 120.570 -0.306 0.000 2.264 90 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 90 I C 2.074 177.949 176.117 -0.404 0.000 1.111 90 I CA 2.132 63.207 61.300 -0.376 0.000 1.382 90 I CB -0.454 37.349 38.000 -0.328 0.000 1.060 90 I HN 0.437 nan 8.210 nan 0.000 0.418 91 T N -3.347 110.945 114.554 -0.437 0.000 3.001 91 T HA 0.290 4.638 4.350 -0.003 0.000 0.251 91 T C 1.506 176.055 174.700 -0.253 0.000 1.040 91 T CA 0.430 62.274 62.100 -0.427 0.000 0.985 91 T CB 0.753 69.322 68.868 -0.498 0.000 1.011 91 T HN 0.451 nan 8.240 nan 0.000 0.509 92 G N 1.851 110.497 108.800 -0.257 0.000 2.153 92 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.252 92 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.252 92 G C 0.021 174.800 174.900 -0.201 0.000 0.994 92 G CA 0.320 45.306 45.100 -0.190 0.000 0.698 92 G HN 0.604 nan 8.290 nan 0.000 0.521 93 K N -0.532 119.708 120.400 -0.267 0.000 2.245 93 K HA 0.524 4.842 4.320 -0.003 0.000 0.234 93 K C -0.405 176.102 176.600 -0.156 0.000 1.021 93 K CA -1.260 54.861 56.287 -0.276 0.000 0.898 93 K CB 0.769 32.944 32.500 -0.541 0.000 1.163 93 K HN 0.070 nan 8.250 nan 0.000 0.459 94 N N 1.575 120.218 118.700 -0.095 0.000 2.800 94 N HA 0.248 4.986 4.740 -0.003 0.000 0.240 94 N C -0.880 174.652 175.510 0.036 0.000 1.096 94 N CA -0.207 52.821 53.050 -0.038 0.000 0.877 94 N CB -0.119 38.342 38.487 -0.044 0.000 1.138 94 N HN 0.414 nan 8.380 nan 0.000 0.509 95 L N 1.373 122.615 121.223 0.030 0.000 2.453 95 L HA 0.462 4.800 4.340 -0.003 0.000 0.261 95 L C 0.501 177.442 176.870 0.118 0.000 1.179 95 L CA -0.199 54.702 54.840 0.102 0.000 0.813 95 L CB 0.796 42.915 42.059 0.100 0.000 1.110 95 L HN 0.366 nan 8.230 nan 0.000 0.466 96 M N 3.027 122.719 119.600 0.153 0.000 2.206 96 M HA 0.419 4.897 4.480 -0.003 0.000 0.272 96 M C -1.183 175.200 176.300 0.138 0.000 1.012 96 M CA -0.421 54.961 55.300 0.136 0.000 0.986 96 M CB 1.441 34.133 32.600 0.154 0.000 1.740 96 M HN 0.380 nan 8.290 nan 0.000 0.472 97 I N 5.764 126.395 120.570 0.103 0.000 2.683 97 I HA -0.068 4.100 4.170 -0.003 0.000 0.286 97 I C 0.810 176.984 176.117 0.094 0.000 1.175 97 I CA 0.004 61.361 61.300 0.095 0.000 1.429 97 I CB 0.638 38.670 38.000 0.054 0.000 1.371 97 I HN 0.820 nan 8.210 nan 0.000 0.569 98 M N 4.443 124.116 119.600 0.123 0.000 2.800 98 M HA 0.152 4.630 4.480 -0.003 0.000 0.257 98 M C 0.535 176.915 176.300 0.134 0.000 1.309 98 M CA 1.177 56.542 55.300 0.109 0.000 1.202 98 M CB -0.236 32.452 32.600 0.147 0.000 1.273 98 M HN 0.583 nan 8.290 nan 0.000 0.528 99 H N 0.732 119.805 119.070 0.005 0.000 3.123 99 H HA 0.301 4.855 4.556 -0.003 0.000 0.346 99 H C -1.625 173.718 175.328 0.026 0.000 1.138 99 H CA -0.426 55.620 56.048 -0.004 0.000 1.273 99 H CB 1.326 31.060 29.762 -0.047 0.000 1.926 99 H HN 0.097 nan 8.280 nan 0.000 0.524 100 N N 2.428 120.822 118.700 -0.509 0.000 2.444 100 N HA 0.451 5.189 4.740 -0.003 0.000 0.262 100 N C -0.809 174.485 175.510 -0.359 0.000 0.974 100 N CA -0.357 52.519 53.050 -0.291 0.000 0.933 100 N CB 2.060 40.420 38.487 -0.212 0.000 1.137 100 N HN 0.544 nan 8.380 nan 0.000 0.498 101 A N 1.799 124.576 122.820 -0.073 0.000 2.342 101 A HA 0.535 4.853 4.320 -0.003 0.000 0.323 101 A C -0.654 176.835 177.584 -0.159 0.000 1.125 101 A CA -0.721 51.314 52.037 -0.004 0.000 0.785 101 A CB 0.944 20.064 19.000 0.200 0.000 1.221 101 A HN 0.558 nan 8.150 nan 0.000 0.463 102 L N 2.651 123.586 121.223 -0.480 0.000 2.265 102 L HA 0.632 4.970 4.340 -0.003 0.000 0.288 102 L C -1.092 175.621 176.870 -0.262 0.000 1.058 102 L CA -0.316 54.072 54.840 -0.754 0.000 0.809 102 L CB 0.191 41.560 42.059 -1.150 0.000 1.179 102 L HN 0.538 nan 8.230 nan 0.000 0.429 103 F N 5.859 125.624 119.950 -0.308 0.000 2.366 103 F HA 0.626 5.151 4.527 -0.003 0.000 0.366 103 F C -0.246 175.460 175.800 -0.156 0.000 1.096 103 F CA -0.223 57.691 58.000 -0.143 0.000 1.060 103 F CB 0.927 39.921 39.000 -0.010 0.000 1.282 103 F HN 0.653 nan 8.300 nan 0.000 0.450 104 S N 4.987 120.448 115.700 -0.399 0.000 2.600 104 S HA 0.927 5.395 4.470 -0.003 0.000 0.300 104 S C -1.090 173.217 174.600 -0.489 0.000 1.087 104 S CA -0.826 57.186 58.200 -0.313 0.000 0.965 104 S CB 2.012 65.075 63.200 -0.228 0.000 1.089 104 S HN 0.878 nan 8.310 nan 0.000 0.496 105 V N 1.013 120.725 119.914 -0.336 0.000 3.174 105 V HA 0.358 4.476 4.120 -0.003 0.000 0.280 105 V C -1.374 174.595 176.094 -0.208 0.000 1.554 105 V CA -0.765 61.292 62.300 -0.404 0.000 1.016 105 V CB 1.920 33.293 31.823 -0.750 0.000 1.197 105 V HN 1.247 nan 8.190 nan 0.000 0.453 106 E N 7.263 127.362 120.200 -0.168 0.000 2.422 106 E HA 0.178 4.526 4.350 -0.003 0.000 0.260 106 E C -2.088 174.522 176.600 0.017 0.000 1.108 106 E CA -0.434 55.936 56.400 -0.051 0.000 0.943 106 E CB 0.697 30.382 29.700 -0.024 0.000 0.961 106 E HN 0.505 nan 8.360 nan 0.000 0.443 107 P HA -0.120 nan 4.420 nan 0.000 0.215 107 P C -0.000 177.347 177.300 0.079 0.000 1.157 107 P CA 0.969 64.106 63.100 0.062 0.000 0.859 107 P CB 0.083 31.811 31.700 0.046 0.000 0.786 108 N N 0.995 119.735 118.700 0.066 0.000 3.050 108 N HA 0.013 4.751 4.740 -0.003 0.000 0.289 108 N C -0.143 175.422 175.510 0.092 0.000 1.209 108 N CA 0.320 53.405 53.050 0.058 0.000 1.154 108 N CB -1.162 37.345 38.487 0.033 0.000 1.444 108 N HN 0.384 nan 8.380 nan 0.000 0.529 109 H N 0.456 119.520 119.070 -0.010 0.000 2.529 109 H HA 0.247 4.801 4.556 -0.003 0.000 0.348 109 H C -0.691 174.624 175.328 -0.022 0.000 1.079 109 H CA -0.874 55.165 56.048 -0.016 0.000 1.198 109 H CB 1.515 31.271 29.762 -0.010 0.000 1.521 109 H HN -0.037 nan 8.280 nan 0.000 0.514 110 K N 3.564 123.629 120.400 -0.558 0.000 2.310 110 K HA 0.300 4.618 4.320 -0.003 0.000 0.290 110 K C -0.154 176.069 176.600 -0.628 0.000 1.077 110 K CA -0.258 55.761 56.287 -0.448 0.000 0.922 110 K CB 0.506 32.829 32.500 -0.295 0.000 1.057 110 K HN 0.719 nan 8.250 nan 0.000 0.479 111 G N 3.318 111.936 108.800 -0.303 0.000 2.532 111 G HA2 0.370 4.327 3.960 -0.003 0.000 0.291 111 G HA3 0.370 4.327 3.960 -0.003 0.000 0.291 111 G C -0.647 174.161 174.900 -0.153 0.000 1.349 111 G CA -0.922 44.099 45.100 -0.132 0.000 1.038 111 G HN 0.566 nan 8.290 nan 0.000 0.518 112 L N 2.047 123.190 121.223 -0.134 0.000 2.426 112 L HA 0.236 4.574 4.340 -0.003 0.000 0.271 112 L C -1.420 175.341 176.870 -0.182 0.000 1.169 112 L CA -1.372 53.356 54.840 -0.186 0.000 0.836 112 L CB 1.087 42.937 42.059 -0.347 0.000 1.112 112 L HN 0.363 nan 8.230 nan 0.000 0.465 113 P HA -0.079 nan 4.420 nan 0.000 0.274 113 P C -0.964 176.267 177.300 -0.116 0.000 1.260 113 P CA -0.499 62.495 63.100 -0.177 0.000 0.793 113 P CB 0.280 31.942 31.700 -0.063 0.000 1.048 114 W N 1.143 122.349 121.300 -0.158 0.000 2.409 114 W HA 0.027 4.686 4.660 -0.003 0.000 0.338 114 W C 1.393 177.790 176.519 -0.204 0.000 1.273 114 W CA 0.934 58.125 57.345 -0.258 0.000 1.299 114 W CB -0.628 28.659 29.460 -0.288 0.000 1.192 114 W HN 0.432 nan 8.180 nan 0.000 0.565 115 H N -0.419 118.519 119.070 -0.220 0.000 2.990 115 H HA 0.457 5.011 4.556 -0.004 0.000 0.336 115 H C -0.166 174.972 175.328 -0.317 0.000 1.306 115 H CA -0.638 55.221 56.048 -0.314 0.000 1.118 115 H CB 1.062 30.603 29.762 -0.368 0.000 1.856 115 H HN 0.335 nan 8.280 nan 0.000 0.538 116 V N -3.250 116.519 119.914 -0.241 0.000 3.528 116 V HA 0.445 4.563 4.120 -0.003 0.000 0.294 116 V C 1.091 177.260 176.094 0.125 0.000 1.404 116 V CA 0.391 62.669 62.300 -0.038 0.000 1.065 116 V CB -0.041 31.819 31.823 0.062 0.000 0.904 116 V HN 1.385 nan 8.190 nan 0.000 0.435 117 G N 1.466 110.362 108.800 0.160 0.000 2.291 117 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.271 117 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.271 117 G C 0.476 175.456 174.900 0.134 0.000 1.099 117 G CA 0.711 45.974 45.100 0.272 0.000 0.919 117 G HN 1.530 nan 8.290 nan 0.000 0.496 118 V N -2.624 117.109 119.914 -0.302 0.000 2.970 118 V HA 0.331 4.449 4.120 -0.003 0.000 0.260 118 V C 2.312 178.382 176.094 -0.040 0.000 1.100 118 V CA 2.379 64.447 62.300 -0.387 0.000 1.122 118 V CB -0.370 30.933 31.823 -0.866 0.000 0.721 118 V HN 0.871 nan 8.190 nan 0.000 0.483 119 G N -0.036 108.706 108.800 -0.096 0.000 2.486 119 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.210 119 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.210 119 G C 1.617 176.562 174.900 0.075 0.000 1.168 119 G CA 0.786 45.894 45.100 0.014 0.000 0.820 119 G HN 0.473 nan 8.290 nan 0.000 0.544 120 S N 0.361 116.095 115.700 0.057 0.000 2.402 120 S HA -0.042 4.426 4.470 -0.003 0.000 0.233 120 S C 1.131 175.609 174.600 -0.205 0.000 1.030 120 S CA 0.959 59.115 58.200 -0.072 0.000 1.003 120 S CB -0.272 62.876 63.200 -0.086 0.000 0.813 120 S HN 0.344 nan 8.310 nan 0.000 0.477 121 F N 0.515 120.538 119.950 0.122 0.000 2.764 121 F HA 0.220 4.745 4.527 -0.003 0.000 0.310 121 F C 1.757 177.464 175.800 -0.154 0.000 1.124 121 F CA -0.334 57.583 58.000 -0.138 0.000 1.252 121 F CB 0.001 38.905 39.000 -0.160 0.000 1.010 121 F HN 0.074 nan 8.300 nan 0.000 0.518 122 S N 0.267 116.116 115.700 0.249 0.000 2.440 122 S HA -0.284 4.184 4.470 -0.003 0.000 0.240 122 S C 1.733 176.494 174.600 0.268 0.000 1.014 122 S CA 1.353 59.757 58.200 0.339 0.000 0.980 122 S CB -1.146 62.363 63.200 0.515 0.000 0.775 122 S HN 0.542 nan 8.310 nan 0.000 0.499 123 F N 3.010 123.074 119.950 0.189 0.000 2.811 123 F HA 0.335 4.860 4.527 -0.003 0.000 0.301 123 F C 0.767 176.649 175.800 0.136 0.000 1.151 123 F CA -0.160 57.925 58.000 0.142 0.000 1.412 123 F CB -1.300 37.749 39.000 0.082 0.000 1.113 123 F HN 0.191 nan 8.300 nan 0.000 0.579 124 T N -1.533 112.797 114.554 -0.373 0.000 2.925 124 T HA 0.358 4.706 4.350 -0.003 0.000 0.285 124 T C -0.366 174.283 174.700 -0.086 0.000 1.021 124 T CA -1.082 60.876 62.100 -0.236 0.000 1.042 124 T CB 1.700 70.355 68.868 -0.355 0.000 1.037 124 T HN 0.113 nan 8.240 nan 0.000 0.481 125 K N 1.827 122.201 120.400 -0.043 0.000 2.451 125 K HA 0.077 4.395 4.320 -0.003 0.000 0.280 125 K C 1.340 177.902 176.600 -0.062 0.000 1.020 125 K CA -0.014 56.257 56.287 -0.026 0.000 1.008 125 K CB 0.405 32.901 32.500 -0.006 0.000 0.917 125 K HN 0.703 nan 8.250 nan 0.000 0.478 126 T N 2.332 116.857 114.554 -0.049 0.000 2.653 126 T HA -0.204 4.144 4.350 -0.003 0.000 0.268 126 T C 1.629 176.282 174.700 -0.079 0.000 1.035 126 T CA 1.879 63.906 62.100 -0.121 0.000 1.154 126 T CB -0.063 68.791 68.868 -0.023 0.000 0.862 126 T HN 0.713 nan 8.240 nan 0.000 0.441 127 E N 1.367 121.563 120.200 -0.006 0.000 2.274 127 E HA -0.054 4.294 4.350 -0.003 0.000 0.194 127 E C 0.136 176.782 176.600 0.077 0.000 0.996 127 E CA 0.576 57.005 56.400 0.048 0.000 0.840 127 E CB -0.315 29.405 29.700 0.034 0.000 0.772 127 E HN 0.367 nan 8.360 nan 0.000 0.491 128 D N 0.740 121.157 120.400 0.029 0.000 2.360 128 D HA 0.160 4.798 4.640 -0.003 0.000 0.242 128 D C -0.691 175.615 176.300 0.009 0.000 1.184 128 D CA -0.376 53.658 54.000 0.056 0.000 0.930 128 D CB 0.365 41.196 40.800 0.051 0.000 1.161 128 D HN -0.011 nan 8.370 nan 0.000 0.447 129 F N 0.251 120.159 119.950 -0.071 0.000 2.399 129 F HA 0.487 5.012 4.527 -0.004 0.000 0.342 129 F C 0.599 176.268 175.800 -0.219 0.000 1.106 129 F CA 0.125 58.041 58.000 -0.140 0.000 1.196 129 F CB 0.910 39.882 39.000 -0.047 0.000 1.163 129 F HN 0.196 nan 8.300 nan 0.000 0.547 130 G N 2.759 110.703 108.800 -1.426 0.000 2.733 130 G HA2 0.766 4.724 3.960 -0.003 0.000 0.297 130 G HA3 0.766 4.724 3.960 -0.003 0.000 0.297 130 G C -2.162 171.824 174.900 -1.522 0.000 1.422 130 G CA -0.256 44.114 45.100 -1.217 0.000 0.942 130 G HN 1.109 nan 8.290 nan 0.000 0.510 131 A N 0.215 122.542 122.820 -0.821 0.000 2.564 131 A HA 0.955 5.273 4.320 -0.003 0.000 0.291 131 A C -0.619 176.753 177.584 -0.353 0.000 1.102 131 A CA -0.470 51.136 52.037 -0.719 0.000 0.660 131 A CB 1.376 20.010 19.000 -0.610 0.000 1.283 131 A HN 1.494 nan 8.150 nan 0.000 0.430 132 S N -0.688 114.557 115.700 -0.759 0.000 2.564 132 S HA 0.727 5.195 4.470 -0.003 0.000 0.274 132 S C -1.171 173.166 174.600 -0.437 0.000 1.124 132 S CA -0.410 57.463 58.200 -0.546 0.000 0.869 132 S CB 1.340 64.052 63.200 -0.813 0.000 1.105 132 S HN 0.638 nan 8.310 nan 0.000 0.472 133 I N 1.660 122.232 120.570 0.004 0.000 2.418 133 I HA 0.374 4.542 4.170 -0.003 0.000 0.287 133 I C -1.364 174.954 176.117 0.335 0.000 1.008 133 I CA -0.493 60.946 61.300 0.231 0.000 1.104 133 I CB 1.332 39.496 38.000 0.275 0.000 1.264 133 I HN 0.673 nan 8.210 nan 0.000 0.438 134 W N 9.040 130.505 121.300 0.275 0.000 2.314 134 W HA 0.632 5.291 4.660 -0.003 0.000 0.310 134 W C -1.229 175.407 176.519 0.195 0.000 1.075 134 W CA -0.729 56.758 57.345 0.236 0.000 1.253 134 W CB 0.808 30.427 29.460 0.264 0.000 1.238 134 W HN 0.299 nan 8.180 nan 0.000 0.440 135 I N 10.221 130.596 120.570 -0.325 0.000 2.405 135 I HA 0.247 4.415 4.170 -0.003 0.000 0.280 135 I C -1.823 173.907 176.117 -0.645 0.000 1.027 135 I CA -2.202 58.898 61.300 -0.334 0.000 1.161 135 I CB 1.097 39.080 38.000 -0.029 0.000 1.300 135 I HN 0.176 nan 8.210 nan 0.000 0.463 136 P HA 0.131 nan 4.420 nan 0.000 0.276 136 P C 0.395 177.491 177.300 -0.340 0.000 1.235 136 P CA -0.065 62.577 63.100 -0.764 0.000 0.772 136 P CB 1.489 32.706 31.700 -0.805 0.000 0.871 137 L N 1.262 122.331 121.223 -0.257 0.000 2.446 137 L HA 0.167 4.505 4.340 -0.003 0.000 0.219 137 L C 0.502 177.251 176.870 -0.202 0.000 1.116 137 L CA 0.785 55.508 54.840 -0.196 0.000 0.844 137 L CB -0.171 41.781 42.059 -0.178 0.000 0.970 137 L HN 0.286 nan 8.230 nan 0.000 0.457 138 D N 0.517 120.794 120.400 -0.205 0.000 2.498 138 D HA 0.170 4.808 4.640 -0.003 0.000 0.247 138 D C -0.478 175.782 176.300 -0.066 0.000 1.070 138 D CA -0.508 53.328 54.000 -0.273 0.000 0.842 138 D CB 2.291 42.801 40.800 -0.485 0.000 1.361 138 D HN -0.119 nan 8.370 nan 0.000 0.484 139 K N 1.566 121.998 120.400 0.054 0.000 2.559 139 K HA -0.001 4.317 4.320 -0.003 0.000 0.279 139 K C -0.432 176.312 176.600 0.239 0.000 0.967 139 K CA 0.126 56.525 56.287 0.188 0.000 1.000 139 K CB 0.459 33.105 32.500 0.243 0.000 0.890 139 K HN 0.330 nan 8.250 nan 0.000 0.501 140 I N 4.581 125.309 120.570 0.263 0.000 2.382 140 I HA 0.110 4.278 4.170 -0.003 0.000 0.285 140 I C 0.437 176.711 176.117 0.261 0.000 1.007 140 I CA -0.400 61.074 61.300 0.290 0.000 1.142 140 I CB 0.667 38.895 38.000 0.380 0.000 1.289 140 I HN 0.765 nan 8.210 nan 0.000 0.453 141 T N 1.830 116.520 114.554 0.228 0.000 2.952 141 T HA 0.408 4.756 4.350 -0.003 0.000 0.286 141 T C 1.005 175.777 174.700 0.120 0.000 1.024 141 T CA -0.724 61.481 62.100 0.176 0.000 1.029 141 T CB 2.451 71.439 68.868 0.199 0.000 1.094 141 T HN 0.557 nan 8.240 nan 0.000 0.515 142 K N 0.314 120.756 120.400 0.070 0.000 2.057 142 K HA -0.045 4.273 4.320 -0.003 0.000 0.207 142 K C 0.830 177.414 176.600 -0.027 0.000 1.049 142 K CA 1.141 57.446 56.287 0.030 0.000 0.931 142 K CB -0.044 32.468 32.500 0.019 0.000 0.714 142 K HN 0.707 nan 8.250 nan 0.000 0.440 143 E N -0.331 119.804 120.200 -0.108 0.000 2.397 143 E HA -0.012 4.335 4.350 -0.003 0.000 0.254 143 E C -0.386 176.087 176.600 -0.213 0.000 1.231 143 E CA 0.035 56.248 56.400 -0.312 0.000 0.954 143 E CB 0.127 29.420 29.700 -0.678 0.000 1.024 143 E HN 0.299 nan 8.360 nan 0.000 0.481 144 H N -0.544 118.545 119.070 0.031 0.000 2.731 144 H HA -0.228 4.326 4.556 -0.003 0.000 0.305 144 H C 0.986 176.348 175.328 0.057 0.000 1.132 144 H CA 0.512 56.583 56.048 0.039 0.000 1.148 144 H CB -1.447 28.337 29.762 0.037 0.000 1.379 144 H HN 0.461 nan 8.280 nan 0.000 0.398 145 R N 0.401 120.961 120.500 0.101 0.000 2.383 145 R HA -0.280 4.058 4.340 -0.003 0.000 0.213 145 R C 2.296 178.666 176.300 0.117 0.000 1.056 145 R CA 2.018 58.168 56.100 0.084 0.000 0.805 145 R CB -0.945 29.369 30.300 0.024 0.000 0.844 145 R HN 0.606 nan 8.270 nan 0.000 0.417 146 G N -0.972 107.876 108.800 0.080 0.000 2.166 146 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.260 146 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.260 146 G C 0.420 175.382 174.900 0.104 0.000 0.986 146 G CA 0.738 45.897 45.100 0.099 0.000 0.683 146 G HN 0.746 nan 8.290 nan 0.000 0.527 147 G N -1.050 107.771 108.800 0.036 0.000 3.374 147 G HA2 0.667 4.625 3.960 -0.003 0.000 0.200 147 G HA3 0.667 4.625 3.960 -0.003 0.000 0.200 147 G C -0.103 174.538 174.900 -0.432 0.000 1.801 147 G CA 0.413 45.488 45.100 -0.042 0.000 0.842 147 G HN 1.019 nan 8.290 nan 0.000 0.688 148 M N -0.035 119.218 119.600 -0.579 0.000 2.371 148 M HA 0.470 4.948 4.480 -0.003 0.000 0.287 148 M C -1.479 174.418 176.300 -0.673 0.000 1.149 148 M CA -0.421 54.436 55.300 -0.738 0.000 0.929 148 M CB 2.282 34.169 32.600 -1.188 0.000 1.683 148 M HN 0.461 nan 8.290 nan 0.000 0.470 149 Q N 3.110 122.473 119.800 -0.728 0.000 2.248 149 Q HA 0.794 5.132 4.340 -0.003 0.000 0.263 149 Q C -1.802 173.884 176.000 -0.524 0.000 1.007 149 Q CA -0.765 54.535 55.803 -0.838 0.000 0.877 149 Q CB 2.494 30.782 28.738 -0.749 0.000 1.315 149 Q HN 0.750 nan 8.270 nan 0.000 0.454 150 Y N -2.920 117.370 120.300 -0.018 0.000 2.558 150 Y HA 0.624 5.172 4.550 -0.004 0.000 0.333 150 Y C -1.238 174.740 175.900 0.130 0.000 1.125 150 Y CA -1.322 56.767 58.100 -0.018 0.000 1.039 150 Y CB 0.803 38.953 38.460 -0.517 0.000 1.331 150 Y HN 0.243 nan 8.280 nan 0.000 0.456 151 V N 1.979 122.103 119.914 0.351 0.000 2.448 151 V HA 0.449 4.567 4.120 -0.003 0.000 0.295 151 V C 0.224 176.637 176.094 0.531 0.000 1.025 151 V CA -0.789 61.705 62.300 0.323 0.000 0.859 151 V CB 1.663 33.505 31.823 0.030 0.000 0.988 151 V HN 0.932 nan 8.190 nan 0.000 0.431 152 S N 3.183 119.214 115.700 0.550 0.000 2.561 152 S HA -0.042 4.426 4.470 -0.003 0.000 0.294 152 S C 1.583 176.354 174.600 0.285 0.000 1.294 152 S CA 0.460 58.877 58.200 0.362 0.000 1.055 152 S CB 0.746 64.039 63.200 0.155 0.000 0.819 152 S HN 1.125 nan 8.310 nan 0.000 0.503 153 T N 2.480 117.172 114.554 0.231 0.000 3.113 153 T HA 0.070 4.418 4.350 -0.003 0.000 0.263 153 T C 1.493 176.261 174.700 0.113 0.000 1.143 153 T CA 0.339 62.563 62.100 0.207 0.000 1.090 153 T CB -0.092 68.884 68.868 0.181 0.000 0.922 153 T HN 0.516 nan 8.240 nan 0.000 0.521 154 K N 1.093 121.537 120.400 0.073 0.000 2.103 154 K HA 0.213 4.530 4.320 -0.003 0.000 0.204 154 K C 2.081 178.712 176.600 0.051 0.000 1.052 154 K CA 0.809 57.117 56.287 0.034 0.000 0.945 154 K CB -0.348 32.158 32.500 0.011 0.000 0.722 154 K HN 0.465 nan 8.250 nan 0.000 0.443 155 I N -1.085 119.543 120.570 0.097 0.000 2.277 155 I HA -0.132 4.036 4.170 -0.003 0.000 0.243 155 I C 0.447 176.673 176.117 0.181 0.000 1.094 155 I CA 0.563 61.928 61.300 0.109 0.000 1.393 155 I CB 0.250 38.319 38.000 0.114 0.000 1.078 155 I HN -0.098 nan 8.210 nan 0.000 0.417 156 F N 3.132 123.127 119.950 0.075 0.000 2.676 156 F HA 0.416 4.941 4.527 -0.004 0.000 0.371 156 F C -2.678 173.232 175.800 0.184 0.000 1.141 156 F CA -2.682 55.392 58.000 0.124 0.000 1.133 156 F CB 0.993 40.059 39.000 0.111 0.000 1.376 156 F HN -0.229 nan 8.300 nan 0.000 0.491 157 P HA 0.206 nan 4.420 nan 0.000 0.268 157 P C 0.918 178.205 177.300 -0.021 0.000 1.541 157 P CA 0.162 63.259 63.100 -0.006 0.000 1.093 157 P CB 0.824 32.490 31.700 -0.056 0.000 1.551 158 G N 2.824 111.728 108.800 0.172 0.000 2.535 158 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.218 158 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.218 158 G C 1.301 176.322 174.900 0.200 0.000 1.122 158 G CA 0.289 45.559 45.100 0.282 0.000 0.769 158 G HN 0.455 nan 8.290 nan 0.000 0.549 159 Q N 0.252 120.031 119.800 -0.036 0.000 2.152 159 Q HA -0.196 4.142 4.340 -0.003 0.000 0.206 159 Q C 2.126 178.203 176.000 0.128 0.000 0.985 159 Q CA 1.961 57.680 55.803 -0.141 0.000 0.863 159 Q CB -0.420 27.928 28.738 -0.651 0.000 0.904 159 Q HN 0.681 nan 8.270 nan 0.000 0.422 160 F N -1.653 118.317 119.950 0.033 0.000 2.365 160 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 160 F C 1.688 177.613 175.800 0.207 0.000 1.090 160 F CA 0.432 58.466 58.000 0.058 0.000 1.408 160 F CB -0.674 38.286 39.000 -0.067 0.000 1.060 160 F HN 0.027 nan 8.300 nan 0.000 0.534 161 Y N 0.649 120.341 120.300 -1.012 0.000 2.224 161 Y HA -0.198 4.350 4.550 -0.002 0.000 0.289 161 Y C 2.044 177.874 175.900 -0.117 0.000 1.146 161 Y CA 0.973 58.660 58.100 -0.687 0.000 1.182 161 Y CB -1.159 36.959 38.460 -0.571 0.000 0.983 161 Y HN 0.143 nan 8.280 nan 0.000 0.524 162 Y N -0.721 119.679 120.300 0.166 0.000 2.165 162 Y HA -0.269 4.279 4.550 -0.004 0.000 0.286 162 Y C 2.732 178.766 175.900 0.223 0.000 1.155 162 Y CA 1.848 60.075 58.100 0.212 0.000 1.164 162 Y CB -0.843 37.723 38.460 0.177 0.000 0.978 162 Y HN -0.017 nan 8.280 nan 0.000 0.513 163 S N -0.620 115.276 115.700 0.328 0.000 2.368 163 S HA -0.159 4.309 4.470 -0.003 0.000 0.224 163 S C 2.251 176.992 174.600 0.236 0.000 1.029 163 S CA 1.254 59.594 58.200 0.233 0.000 0.988 163 S CB -0.793 62.525 63.200 0.197 0.000 0.838 163 S HN 0.223 nan 8.310 nan 0.000 0.462 164 V N 1.553 121.650 119.914 0.305 0.000 2.287 164 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 164 V C 1.975 178.299 176.094 0.384 0.000 1.053 164 V CA 1.894 64.404 62.300 0.350 0.000 1.027 164 V CB -0.772 31.297 31.823 0.410 0.000 0.646 164 V HN 0.462 nan 8.190 nan 0.000 0.447 165 F N 1.604 121.684 119.950 0.217 0.000 2.126 165 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 165 F C 2.154 177.928 175.800 -0.043 0.000 1.096 165 F CA 2.016 59.987 58.000 -0.049 0.000 1.255 165 F CB -0.578 38.339 39.000 -0.140 0.000 0.997 165 F HN 0.240 nan 8.300 nan 0.000 0.479 166 D N 0.353 120.719 120.400 -0.058 0.000 2.144 166 D HA -0.176 4.462 4.640 -0.003 0.000 0.199 166 D C 2.508 178.706 176.300 -0.170 0.000 0.984 166 D CA 1.356 55.237 54.000 -0.199 0.000 0.834 166 D CB -0.525 40.249 40.800 -0.044 0.000 0.955 166 D HN 0.324 nan 8.370 nan 0.000 0.465 167 L N -0.195 121.010 121.223 -0.031 0.000 2.083 167 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 167 L C 2.399 179.253 176.870 -0.027 0.000 1.083 167 L CA 1.130 55.971 54.840 0.001 0.000 0.752 167 L CB -0.401 41.707 42.059 0.081 0.000 0.899 167 L HN 0.147 nan 8.230 nan 0.000 0.433 168 H N 0.256 119.236 119.070 -0.150 0.000 2.293 168 H HA -0.159 4.395 4.556 -0.004 0.000 0.300 168 H C 2.209 177.342 175.328 -0.325 0.000 1.082 168 H CA 1.743 57.667 56.048 -0.208 0.000 1.308 168 H CB -0.075 29.510 29.762 -0.296 0.000 1.375 168 H HN 0.120 nan 8.280 nan 0.000 0.495 169 L N 0.288 121.194 121.223 -0.528 0.000 2.043 169 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 169 L C 2.501 179.167 176.870 -0.341 0.000 1.075 169 L CA 1.701 56.203 54.840 -0.563 0.000 0.752 169 L CB -0.424 41.207 42.059 -0.714 0.000 0.891 169 L HN 0.330 nan 8.230 nan 0.000 0.432 170 K N -0.217 120.035 120.400 -0.247 0.000 2.147 170 K HA -0.195 4.123 4.320 -0.003 0.000 0.205 170 K C 1.809 178.368 176.600 -0.068 0.000 1.049 170 K CA 1.596 57.806 56.287 -0.127 0.000 0.936 170 K CB -0.281 32.168 32.500 -0.086 0.000 0.722 170 K HN 0.274 nan 8.250 nan 0.000 0.446 171 N N 1.335 119.974 118.700 -0.102 0.000 2.216 171 N HA -0.128 4.610 4.740 -0.003 0.000 0.183 171 N C 1.484 177.026 175.510 0.053 0.000 1.017 171 N CA 1.066 54.097 53.050 -0.032 0.000 0.861 171 N CB 0.020 38.455 38.487 -0.087 0.000 0.986 171 N HN 0.071 nan 8.380 nan 0.000 0.428 172 N N 0.824 119.465 118.700 -0.098 0.000 2.060 172 N HA -0.189 4.549 4.740 -0.003 0.000 0.195 172 N C 1.501 177.216 175.510 0.342 0.000 1.028 172 N CA 1.616 54.721 53.050 0.091 0.000 0.861 172 N CB -0.580 37.785 38.487 -0.204 0.000 1.029 172 N HN 0.648 nan 8.380 nan 0.000 0.428 173 I N -2.101 118.598 120.570 0.216 0.000 3.646 173 I HA 0.101 4.269 4.170 -0.003 0.000 0.301 173 I C 1.158 177.388 176.117 0.187 0.000 1.276 173 I CA 0.668 62.115 61.300 0.245 0.000 1.254 173 I CB -0.074 38.026 38.000 0.166 0.000 1.020 173 I HN -0.140 nan 8.210 nan 0.000 0.473 174 K N 0.423 120.943 120.400 0.200 0.000 2.459 174 K HA 0.003 4.321 4.320 -0.003 0.000 0.193 174 K C 0.449 177.069 176.600 0.033 0.000 1.030 174 K CA -0.005 56.359 56.287 0.129 0.000 1.026 174 K CB 0.051 32.648 32.500 0.161 0.000 0.809 174 K HN 0.481 nan 8.250 nan 0.000 0.504 175 W N 3.037 124.212 121.300 -0.207 0.000 2.148 175 W HA -0.040 4.618 4.660 -0.004 0.000 0.347 175 W C -0.171 176.143 176.519 -0.341 0.000 1.288 175 W CA 0.412 57.418 57.345 -0.566 0.000 1.252 175 W CB 0.511 29.609 29.460 -0.603 0.000 1.156 175 W HN 0.128 nan 8.180 nan 0.000 0.580 176 D N 1.549 121.047 120.400 -1.505 0.000 2.583 176 D HA 0.188 4.826 4.640 -0.003 0.000 0.248 176 D C 0.282 175.305 176.300 -2.128 0.000 1.209 176 D CA -0.579 52.460 54.000 -1.602 0.000 0.848 176 D CB 1.135 41.504 40.800 -0.718 0.000 1.431 176 D HN 0.352 nan 8.370 nan 0.000 0.436 177 E N -0.087 119.232 120.200 -1.467 0.000 2.114 177 E HA -0.228 4.120 4.350 -0.003 0.000 0.199 177 E C 1.652 177.966 176.600 -0.475 0.000 1.008 177 E CA 1.892 57.849 56.400 -0.739 0.000 0.810 177 E CB -0.371 29.181 29.700 -0.248 0.000 0.739 177 E HN 0.448 nan 8.360 nan 0.000 0.456 178 S N -0.210 115.224 115.700 -0.444 0.000 2.461 178 S HA -0.233 4.235 4.470 -0.003 0.000 0.246 178 S C 1.247 175.705 174.600 -0.236 0.000 1.007 178 S CA 1.224 59.261 58.200 -0.271 0.000 0.976 178 S CB -0.114 62.943 63.200 -0.238 0.000 0.763 178 S HN 0.307 nan 8.310 nan 0.000 0.508 179 Q N 0.170 119.750 119.800 -0.366 0.000 2.198 179 Q HA 0.388 4.726 4.340 -0.003 0.000 0.209 179 Q C 0.969 176.975 176.000 0.010 0.000 0.848 179 Q CA 0.082 55.766 55.803 -0.199 0.000 0.974 179 Q CB 0.780 29.313 28.738 -0.343 0.000 1.115 179 Q HN 0.565 nan 8.270 nan 0.000 0.494 180 G N 2.082 110.903 108.800 0.036 0.000 2.632 180 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.224 180 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.224 180 G C -0.735 174.350 174.900 0.309 0.000 1.341 180 G CA -0.422 44.783 45.100 0.175 0.000 0.880 180 G HN 0.428 nan 8.290 nan 0.000 0.566 181 D N -0.178 120.384 120.400 0.271 0.000 2.531 181 D HA 0.245 4.883 4.640 -0.003 0.000 0.239 181 D C 1.658 177.999 176.300 0.067 0.000 1.144 181 D CA 0.361 54.500 54.000 0.232 0.000 0.869 181 D CB 0.738 41.705 40.800 0.280 0.000 1.160 181 D HN 0.773 nan 8.370 nan 0.000 0.484 182 L N 5.123 126.063 121.223 -0.471 0.000 1.943 182 L HA -0.199 4.139 4.340 -0.003 0.000 0.215 182 L C 1.541 178.340 176.870 -0.118 0.000 1.074 182 L CA 1.813 56.091 54.840 -0.937 0.000 0.759 182 L CB -1.244 39.911 42.059 -1.507 0.000 0.888 182 L HN 0.530 nan 8.230 nan 0.000 0.433 183 N N 0.102 118.892 118.700 0.150 0.000 2.132 183 N HA -0.227 4.511 4.740 -0.003 0.000 0.191 183 N C 1.812 177.428 175.510 0.176 0.000 1.015 183 N CA 1.791 54.963 53.050 0.202 0.000 0.864 183 N CB -0.251 38.339 38.487 0.172 0.000 1.006 183 N HN 0.573 nan 8.380 nan 0.000 0.430 184 E N -0.610 119.700 120.200 0.183 0.000 2.072 184 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 184 E C 1.737 178.450 176.600 0.189 0.000 0.985 184 E CA 0.582 57.084 56.400 0.170 0.000 0.801 184 E CB -0.197 29.607 29.700 0.174 0.000 0.750 184 E HN 0.437 nan 8.360 nan 0.000 0.452 185 Y N 1.373 121.741 120.300 0.113 0.000 2.114 185 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 185 Y C 2.060 178.037 175.900 0.129 0.000 1.165 185 Y CA 1.499 59.687 58.100 0.146 0.000 1.148 185 Y CB -0.518 38.086 38.460 0.240 0.000 0.972 185 Y HN -0.181 nan 8.280 nan 0.000 0.504 186 V N 0.720 120.634 119.914 -0.000 0.000 2.343 186 V HA -0.323 3.795 4.120 -0.003 0.000 0.247 186 V C 2.729 178.847 176.094 0.039 0.000 1.051 186 V CA 1.971 64.229 62.300 -0.070 0.000 1.036 186 V CB -1.639 30.254 31.823 0.116 0.000 0.654 186 V HN 0.609 nan 8.190 nan 0.000 0.451 187 A N 0.130 123.006 122.820 0.092 0.000 2.015 187 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 187 A C 1.884 179.516 177.584 0.080 0.000 1.163 187 A CA 1.730 53.833 52.037 0.111 0.000 0.646 187 A CB -0.403 18.659 19.000 0.103 0.000 0.806 187 A HN 0.607 nan 8.150 nan 0.000 0.448 188 N N -0.221 118.504 118.700 0.042 0.000 2.254 188 N HA 0.228 4.966 4.740 -0.003 0.000 0.190 188 N C 0.475 175.986 175.510 0.002 0.000 1.107 188 N CA 0.647 53.719 53.050 0.037 0.000 0.869 188 N CB -0.093 38.430 38.487 0.060 0.000 0.983 188 N HN 0.393 nan 8.380 nan 0.000 0.487 189 A N 1.200 123.973 122.820 -0.079 0.000 2.546 189 A HA 0.024 4.342 4.320 -0.003 0.000 0.243 189 A C 0.657 178.248 177.584 0.011 0.000 1.063 189 A CA -0.056 51.910 52.037 -0.119 0.000 0.757 189 A CB -0.144 18.670 19.000 -0.310 0.000 0.991 189 A HN 0.095 nan 8.150 nan 0.000 0.503 190 N N 1.940 120.654 118.700 0.022 0.000 3.178 190 N HA 0.110 4.848 4.740 -0.003 0.000 0.300 190 N C 0.040 175.596 175.510 0.076 0.000 1.242 190 N CA 0.549 53.630 53.050 0.051 0.000 1.192 190 N CB -0.321 38.192 38.487 0.043 0.000 1.463 190 N HN 0.741 nan 8.380 nan 0.000 0.539 191 T N -2.083 112.545 114.554 0.123 0.000 2.925 191 T HA 0.394 4.742 4.350 -0.003 0.000 0.285 191 T C 1.958 176.767 174.700 0.182 0.000 1.021 191 T CA -0.808 61.396 62.100 0.175 0.000 1.042 191 T CB 0.980 70.028 68.868 0.300 0.000 1.037 191 T HN 0.120 nan 8.240 nan 0.000 0.481 192 I N 0.404 121.078 120.570 0.173 0.000 2.145 192 I HA -0.215 3.953 4.170 -0.003 0.000 0.244 192 I C 2.252 178.476 176.117 0.178 0.000 1.075 192 I CA 1.846 63.237 61.300 0.152 0.000 1.332 192 I CB -0.553 37.543 38.000 0.159 0.000 1.033 192 I HN 0.750 nan 8.210 nan 0.000 0.410 193 Y N 2.304 122.682 120.300 0.130 0.000 2.069 193 Y HA -0.377 4.171 4.550 -0.003 0.000 0.278 193 Y C 2.449 178.374 175.900 0.043 0.000 1.175 193 Y CA 2.194 60.357 58.100 0.104 0.000 1.134 193 Y CB -0.413 38.047 38.460 0.000 0.000 0.965 193 Y HN 0.224 nan 8.280 nan 0.000 0.498 194 N N -0.003 118.778 118.700 0.136 0.000 2.381 194 N HA -0.131 4.607 4.740 -0.003 0.000 0.182 194 N C 1.548 177.057 175.510 -0.002 0.000 1.025 194 N CA 1.037 54.117 53.050 0.050 0.000 0.888 194 N CB -0.183 38.386 38.487 0.136 0.000 0.965 194 N HN 0.324 nan 8.380 nan 0.000 0.438 195 K N 0.717 121.128 120.400 0.019 0.000 2.217 195 K HA 0.102 4.420 4.320 -0.003 0.000 0.202 195 K C 0.643 177.231 176.600 -0.021 0.000 1.051 195 K CA 0.219 56.510 56.287 0.007 0.000 0.952 195 K CB -0.052 32.462 32.500 0.024 0.000 0.736 195 K HN 0.261 nan 8.250 nan 0.000 0.453 196 I N 3.601 124.139 120.570 -0.054 0.000 2.366 196 I HA -0.046 4.122 4.170 -0.003 0.000 0.302 196 I C 0.535 176.616 176.117 -0.059 0.000 1.194 196 I CA -0.214 61.051 61.300 -0.058 0.000 1.667 196 I CB -0.598 37.343 38.000 -0.098 0.000 1.501 196 I HN 0.029 nan 8.210 nan 0.000 0.776 197 T N -0.592 113.943 114.554 -0.031 0.000 2.849 197 T HA 0.118 4.466 4.350 -0.003 0.000 0.284 197 T C 1.160 175.863 174.700 0.005 0.000 1.004 197 T CA -0.656 61.430 62.100 -0.022 0.000 1.021 197 T CB 1.694 70.555 68.868 -0.013 0.000 1.013 197 T HN 0.577 nan 8.240 nan 0.000 0.527 198 E N 0.824 121.032 120.200 0.013 0.000 2.114 198 E HA -0.318 4.030 4.350 -0.003 0.000 0.199 198 E C 1.582 178.218 176.600 0.060 0.000 1.008 198 E CA 2.219 58.646 56.400 0.045 0.000 0.810 198 E CB -0.269 29.451 29.700 0.033 0.000 0.739 198 E HN 0.861 nan 8.360 nan 0.000 0.456 199 D N -0.119 120.306 120.400 0.042 0.000 2.117 199 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 199 D C 2.011 178.354 176.300 0.072 0.000 0.987 199 D CA 1.431 55.461 54.000 0.051 0.000 0.829 199 D CB -0.681 40.134 40.800 0.025 0.000 0.961 199 D HN 0.247 nan 8.370 nan 0.000 0.460 200 V N 0.732 120.674 119.914 0.048 0.000 2.407 200 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 200 V C 2.613 178.770 176.094 0.105 0.000 1.055 200 V CA 1.027 63.366 62.300 0.066 0.000 1.049 200 V CB -0.356 31.483 31.823 0.027 0.000 0.662 200 V HN 0.229 nan 8.190 nan 0.000 0.455 201 I N -0.119 120.488 120.570 0.061 0.000 2.202 201 I HA -0.169 3.999 4.170 -0.003 0.000 0.242 201 I C 2.365 178.441 176.117 -0.068 0.000 1.091 201 I CA 1.593 62.894 61.300 0.001 0.000 1.368 201 I CB -1.084 36.913 38.000 -0.004 0.000 1.058 201 I HN 0.359 nan 8.210 nan 0.000 0.410 202 D N -0.020 120.380 120.400 0.000 0.000 2.123 202 D HA -0.259 4.379 4.640 -0.003 0.000 0.196 202 D C 2.074 178.377 176.300 0.006 0.000 0.992 202 D CA 1.329 55.323 54.000 -0.010 0.000 0.833 202 D CB -0.275 40.573 40.800 0.080 0.000 0.954 202 D HN 0.360 nan 8.370 nan 0.000 0.455 203 Y N 1.549 121.826 120.300 -0.038 0.000 2.274 203 Y HA -0.201 4.348 4.550 -0.003 0.000 0.290 203 Y C 2.308 178.186 175.900 -0.037 0.000 1.145 203 Y CA 1.603 59.685 58.100 -0.029 0.000 1.203 203 Y CB -0.251 38.199 38.460 -0.017 0.000 0.984 203 Y HN -0.127 nan 8.280 nan 0.000 0.533 204 T N 1.403 115.954 114.554 -0.005 0.000 2.770 204 T HA -0.124 4.224 4.350 -0.003 0.000 0.263 204 T C 1.919 176.537 174.700 -0.136 0.000 1.039 204 T CA 1.952 64.023 62.100 -0.049 0.000 1.142 204 T CB -0.445 68.478 68.868 0.093 0.000 0.868 204 T HN 0.593 nan 8.240 nan 0.000 0.435 205 I N -1.420 119.035 120.570 -0.191 0.000 2.406 205 I HA 0.200 4.368 4.170 -0.003 0.000 0.249 205 I C 1.299 177.304 176.117 -0.186 0.000 1.122 205 I CA 0.366 61.527 61.300 -0.232 0.000 1.431 205 I CB -0.223 37.493 38.000 -0.473 0.000 1.087 205 I HN 0.036 nan 8.210 nan 0.000 0.424 206 K N 1.427 121.721 120.400 -0.177 0.000 1.791 206 K HA -0.298 4.020 4.320 -0.003 0.000 0.140 206 K C 0.693 177.261 176.600 -0.053 0.000 1.312 206 K CA 2.338 58.550 56.287 -0.125 0.000 0.382 206 K CB -1.296 31.100 32.500 -0.172 0.000 0.635 206 K HN 0.758 nan 8.250 nan 0.000 0.838 207 D N -0.248 120.081 120.400 -0.120 0.000 2.363 207 D HA 0.173 4.811 4.640 -0.003 0.000 0.214 207 D C 0.863 176.910 176.300 -0.423 0.000 1.093 207 D CA 0.701 54.544 54.000 -0.262 0.000 0.837 207 D CB -0.079 40.585 40.800 -0.226 0.000 0.948 207 D HN 0.511 nan 8.370 nan 0.000 0.507 208 G N 0.784 109.451 108.800 -0.222 0.000 3.392 208 G HA2 0.269 4.227 3.960 -0.003 0.000 0.247 208 G HA3 0.269 4.227 3.960 -0.003 0.000 0.247 208 G C -0.433 174.416 174.900 -0.086 0.000 1.161 208 G CA -0.315 44.689 45.100 -0.159 0.000 1.739 208 G HN 0.370 nan 8.290 nan 0.000 0.619 209 Y N -2.287 117.971 120.300 -0.071 0.000 2.630 209 Y HA 0.791 5.339 4.550 -0.004 0.000 0.337 209 Y C -0.214 175.674 175.900 -0.021 0.000 1.051 209 Y CA -2.269 55.803 58.100 -0.046 0.000 1.121 209 Y CB 1.326 39.725 38.460 -0.103 0.000 1.299 209 Y HN 0.078 nan 8.280 nan 0.000 0.498 210 E N 0.637 120.982 120.200 0.242 0.000 2.244 210 E HA 0.407 4.755 4.350 -0.003 0.000 0.266 210 E C -1.542 174.875 176.600 -0.305 0.000 0.914 210 E CA -1.087 55.351 56.400 0.063 0.000 0.794 210 E CB 2.929 32.771 29.700 0.238 0.000 1.210 210 E HN 0.713 nan 8.360 nan 0.000 0.414 211 E N 1.452 121.549 120.200 -0.172 0.000 2.340 211 E HA 0.265 4.613 4.350 -0.003 0.000 0.273 211 E C -1.475 175.118 176.600 -0.011 0.000 0.891 211 E CA -0.580 55.648 56.400 -0.286 0.000 0.757 211 E CB 1.631 31.257 29.700 -0.123 0.000 1.231 211 E HN 0.330 nan 8.360 nan 0.000 0.439 212 D N 1.785 122.277 120.400 0.154 0.000 2.523 212 D HA 0.264 4.902 4.640 -0.003 0.000 0.236 212 D C -0.964 175.510 176.300 0.290 0.000 1.094 212 D CA -0.530 53.598 54.000 0.214 0.000 0.942 212 D CB 1.767 42.681 40.800 0.189 0.000 1.447 212 D HN 0.384 nan 8.370 nan 0.000 0.479 213 E N 0.191 120.472 120.200 0.135 0.000 2.216 213 E HA 0.340 4.688 4.350 -0.003 0.000 0.279 213 E C -0.983 175.679 176.600 0.104 0.000 0.997 213 E CA -0.484 56.033 56.400 0.196 0.000 0.817 213 E CB 1.249 31.020 29.700 0.119 0.000 1.096 213 E HN 0.250 nan 8.360 nan 0.000 0.393 214 Y N 1.920 122.328 120.300 0.179 0.000 2.326 214 Y HA 0.240 4.788 4.550 -0.004 0.000 0.329 214 Y C 0.106 176.087 175.900 0.134 0.000 0.973 214 Y CA -1.023 57.180 58.100 0.171 0.000 1.162 214 Y CB 1.082 39.660 38.460 0.196 0.000 1.147 214 Y HN 0.381 nan 8.280 nan 0.000 0.456 215 N N 2.222 121.050 118.700 0.213 0.000 2.483 215 N HA 0.231 4.969 4.740 -0.003 0.000 0.269 215 N C -0.557 175.065 175.510 0.187 0.000 1.209 215 N CA -0.631 52.531 53.050 0.186 0.000 0.969 215 N CB 0.968 39.546 38.487 0.152 0.000 1.173 215 N HN 0.439 nan 8.380 nan 0.000 0.475 216 L N 0.721 122.042 121.223 0.163 0.000 2.529 216 L HA 0.079 4.417 4.340 -0.003 0.000 0.287 216 L C 1.722 178.683 176.870 0.151 0.000 1.241 216 L CA 1.215 56.120 54.840 0.108 0.000 0.857 216 L CB -0.586 41.495 42.059 0.036 0.000 1.113 216 L HN 0.901 nan 8.230 nan 0.000 0.504 217 G N 0.711 109.599 108.800 0.147 0.000 2.159 217 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.256 217 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.256 217 G C 0.056 175.099 174.900 0.238 0.000 0.977 217 G CA 0.037 45.289 45.100 0.253 0.000 0.652 217 G HN 0.578 nan 8.290 nan 0.000 0.531 218 D N 0.653 121.191 120.400 0.229 0.000 2.163 218 D HA 0.753 5.391 4.640 -0.003 0.000 0.248 218 D C 0.397 176.909 176.300 0.352 0.000 1.035 218 D CA 0.823 54.984 54.000 0.267 0.000 0.872 218 D CB 1.722 42.696 40.800 0.291 0.000 1.183 218 D HN 0.772 nan 8.370 nan 0.000 0.445 219 A N 1.182 124.232 122.820 0.382 0.000 2.515 219 A HA 0.628 4.946 4.320 -0.003 0.000 0.296 219 A C -1.671 176.309 177.584 0.659 0.000 1.094 219 A CA -0.715 51.570 52.037 0.413 0.000 0.718 219 A CB 1.427 20.601 19.000 0.290 0.000 1.307 219 A HN 0.379 nan 8.150 nan 0.000 0.408 220 F N 1.318 121.589 119.950 0.535 0.000 2.426 220 F HA 0.670 5.195 4.527 -0.004 0.000 0.348 220 F C -1.193 174.929 175.800 0.537 0.000 1.124 220 F CA -1.551 56.771 58.000 0.537 0.000 1.008 220 F CB 1.056 40.324 39.000 0.447 0.000 1.139 220 F HN 0.456 nan 8.300 nan 0.000 0.452 221 F N 8.905 128.697 119.950 -0.264 0.000 2.436 221 F HA 0.653 5.178 4.527 -0.003 0.000 0.340 221 F C -1.596 173.988 175.800 -0.359 0.000 1.113 221 F CA -1.140 56.721 58.000 -0.231 0.000 1.022 221 F CB 0.782 39.719 39.000 -0.104 0.000 1.128 221 F HN 0.336 nan 8.300 nan 0.000 0.466 222 F N 4.193 123.445 119.950 -1.163 0.000 2.628 222 F HA 0.477 5.002 4.527 -0.004 0.000 0.309 222 F C -1.235 174.159 175.800 -0.677 0.000 1.108 222 F CA -1.573 55.975 58.000 -0.754 0.000 0.971 222 F CB 0.206 38.848 39.000 -0.596 0.000 1.279 222 F HN 0.471 nan 8.300 nan 0.000 0.441 223 N N 1.526 120.034 118.700 -0.320 0.000 2.379 223 N HA 0.201 4.939 4.740 -0.003 0.000 0.260 223 N C 0.413 175.641 175.510 -0.469 0.000 1.254 223 N CA -0.388 52.366 53.050 -0.493 0.000 0.958 223 N CB 0.719 39.082 38.487 -0.207 0.000 1.208 223 N HN 0.884 nan 8.380 nan 0.000 0.532 224 K N -1.432 118.457 120.400 -0.851 0.000 2.555 224 K HA -0.066 4.252 4.320 -0.003 0.000 0.193 224 K C -0.031 176.456 176.600 -0.189 0.000 1.032 224 K CA 0.945 56.821 56.287 -0.685 0.000 1.004 224 K CB -0.355 31.393 32.500 -1.254 0.000 0.804 224 K HN 0.494 nan 8.250 nan 0.000 0.496 225 Y N 0.846 121.185 120.300 0.065 0.000 2.457 225 Y HA 0.199 4.747 4.550 -0.003 0.000 0.263 225 Y C 0.336 176.426 175.900 0.318 0.000 1.164 225 Y CA -1.099 57.136 58.100 0.225 0.000 1.274 225 Y CB 0.329 38.868 38.460 0.132 0.000 1.097 225 Y HN -0.202 nan 8.280 nan 0.000 0.523 226 V N 2.826 122.996 119.914 0.425 0.000 2.405 226 V HA 0.043 4.160 4.120 -0.003 0.000 0.264 226 V C 0.074 176.433 176.094 0.443 0.000 1.048 226 V CA -0.814 61.758 62.300 0.453 0.000 0.966 226 V CB 0.596 32.688 31.823 0.447 0.000 1.015 226 V HN 0.114 nan 8.190 nan 0.000 0.477 227 L N 8.281 129.726 121.223 0.371 0.000 2.455 227 L HA 0.388 4.726 4.340 -0.003 0.000 0.272 227 L C 0.158 177.176 176.870 0.246 0.000 1.174 227 L CA 0.943 55.873 54.840 0.151 0.000 0.869 227 L CB -0.052 41.838 42.059 -0.282 0.000 1.130 227 L HN 0.889 nan 8.230 nan 0.000 0.474 228 H N 3.373 122.419 119.070 -0.039 0.000 2.918 228 H HA 0.561 5.115 4.556 -0.003 0.000 0.303 228 H C -1.812 173.218 175.328 -0.498 0.000 1.380 228 H CA -1.053 54.910 56.048 -0.142 0.000 1.134 228 H CB 1.525 31.055 29.762 -0.386 0.000 1.842 228 H HN 0.692 nan 8.280 nan 0.000 0.533 229 Q N 1.012 120.424 119.800 -0.647 0.000 2.594 229 Q HA 0.378 4.716 4.340 -0.003 0.000 0.278 229 Q C -1.593 174.022 176.000 -0.641 0.000 0.961 229 Q CA -0.568 54.754 55.803 -0.802 0.000 0.844 229 Q CB 2.345 30.185 28.738 -1.497 0.000 1.475 229 Q HN 0.904 nan 8.270 nan 0.000 0.389 230 S N 0.822 116.244 115.700 -0.465 0.000 2.508 230 S HA 0.667 5.135 4.470 -0.003 0.000 0.284 230 S C -0.149 174.244 174.600 -0.344 0.000 1.192 230 S CA -0.617 57.346 58.200 -0.395 0.000 1.070 230 S CB 1.385 64.436 63.200 -0.249 0.000 1.004 230 S HN 0.390 nan 8.310 nan 0.000 0.493 231 V N 3.948 123.680 119.914 -0.304 0.000 2.567 231 V HA 0.425 4.543 4.120 -0.003 0.000 0.289 231 V C -2.149 173.894 176.094 -0.086 0.000 1.049 231 V CA -1.968 60.203 62.300 -0.215 0.000 0.969 231 V CB 0.746 32.450 31.823 -0.198 0.000 0.995 231 V HN 0.764 nan 8.190 nan 0.000 0.471 232 P HA 0.271 nan 4.420 nan 0.000 0.274 232 P C -0.859 176.467 177.300 0.042 0.000 1.237 232 P CA -0.475 62.633 63.100 0.013 0.000 0.793 232 P CB 0.604 32.301 31.700 -0.006 0.000 0.977 233 L N 2.105 123.372 121.223 0.074 0.000 2.309 233 L HA 0.391 4.729 4.340 -0.003 0.000 0.282 233 L C -0.223 176.703 176.870 0.093 0.000 1.036 233 L CA -0.491 54.407 54.840 0.096 0.000 0.806 233 L CB 0.557 42.678 42.059 0.102 0.000 1.220 233 L HN 0.124 nan 8.230 nan 0.000 0.429 234 K N 5.460 125.942 120.400 0.138 0.000 2.218 234 K HA 0.294 4.612 4.320 -0.003 0.000 0.276 234 K C -1.895 174.759 176.600 0.089 0.000 1.022 234 K CA -1.827 54.556 56.287 0.159 0.000 0.946 234 K CB 0.602 33.295 32.500 0.322 0.000 1.000 234 K HN 0.400 nan 8.250 nan 0.000 0.468 235 P HA -0.204 nan 4.420 nan 0.000 0.216 235 P C 1.270 178.531 177.300 -0.066 0.000 1.153 235 P CA 1.488 64.590 63.100 0.004 0.000 0.858 235 P CB 0.138 31.849 31.700 0.018 0.000 0.789 236 G N 0.362 109.109 108.800 -0.088 0.000 2.875 236 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.227 236 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.227 236 G C 0.327 175.054 174.900 -0.288 0.000 1.259 236 G CA 1.709 46.694 45.100 -0.191 0.000 0.780 236 G HN 0.383 nan 8.290 nan 0.000 0.685 237 L N -3.466 117.438 121.223 -0.532 0.000 2.333 237 L HA 0.898 5.236 4.340 -0.003 0.000 0.263 237 L C -0.314 176.321 176.870 -0.392 0.000 1.014 237 L CA -1.418 53.126 54.840 -0.493 0.000 0.820 237 L CB 1.620 43.212 42.059 -0.779 0.000 1.352 237 L HN 0.286 nan 8.230 nan 0.000 0.421 238 H N -0.724 118.287 119.070 -0.098 0.000 3.209 238 H HA 0.526 5.080 4.556 -0.003 0.000 0.225 238 H C 0.524 175.821 175.328 -0.051 0.000 1.599 238 H CA -0.389 55.620 56.048 -0.066 0.000 1.691 238 H CB 0.483 30.223 29.762 -0.038 0.000 1.473 238 H HN 0.574 nan 8.280 nan 0.000 0.981 239 K N -0.304 120.170 120.400 0.123 0.000 1.984 239 K HA 0.044 4.362 4.320 -0.003 0.000 0.209 239 K C -0.045 176.571 176.600 0.027 0.000 1.046 239 K CA 1.214 57.526 56.287 0.043 0.000 0.934 239 K CB 0.005 32.520 32.500 0.024 0.000 0.717 239 K HN 0.218 nan 8.250 nan 0.000 0.438 240 L N 0.163 121.401 121.223 0.025 0.000 2.303 240 L HA 0.408 4.746 4.340 -0.003 0.000 0.256 240 L C -0.513 176.366 176.870 0.015 0.000 1.034 240 L CA -1.336 53.502 54.840 -0.004 0.000 0.832 240 L CB 1.825 43.853 42.059 -0.052 0.000 1.403 240 L HN 0.057 nan 8.230 nan 0.000 0.419 241 R N 0.863 121.377 120.500 0.023 0.000 2.215 241 R HA 0.587 4.925 4.340 -0.003 0.000 0.336 241 R C -1.071 175.251 176.300 0.037 0.000 0.996 241 R CA -0.692 55.447 56.100 0.064 0.000 0.847 241 R CB 0.746 31.135 30.300 0.148 0.000 1.127 241 R HN 0.577 nan 8.270 nan 0.000 0.465 242 R N 2.217 122.700 120.500 -0.028 0.000 2.460 242 R HA 0.697 5.035 4.340 -0.003 0.000 0.303 242 R C -0.916 175.325 176.300 -0.099 0.000 0.968 242 R CA -0.730 55.317 56.100 -0.089 0.000 0.889 242 R CB 2.202 32.402 30.300 -0.167 0.000 1.123 242 R HN 0.793 nan 8.270 nan 0.000 0.455 243 A N 2.730 125.494 122.820 -0.094 0.000 2.547 243 A HA 0.574 4.892 4.320 -0.003 0.000 0.297 243 A C -1.544 175.910 177.584 -0.217 0.000 1.056 243 A CA -0.699 51.222 52.037 -0.193 0.000 0.688 243 A CB 0.950 19.860 19.000 -0.149 0.000 1.282 243 A HN 0.547 nan 8.150 nan 0.000 0.400 244 F N 0.964 120.782 119.950 -0.221 0.000 2.384 244 F HA 0.534 5.059 4.527 -0.004 0.000 0.338 244 F C 0.296 176.061 175.800 -0.059 0.000 1.103 244 F CA 0.045 57.937 58.000 -0.181 0.000 1.157 244 F CB 1.982 40.831 39.000 -0.252 0.000 1.167 244 F HN 0.277 nan 8.300 nan 0.000 0.529 245 V N 5.741 125.788 119.914 0.221 0.000 2.407 245 V HA 0.392 4.510 4.120 -0.003 0.000 0.291 245 V C -0.265 175.931 176.094 0.170 0.000 1.018 245 V CA -0.707 61.732 62.300 0.232 0.000 0.842 245 V CB 1.469 33.438 31.823 0.242 0.000 0.996 245 V HN 0.478 nan 8.190 nan 0.000 0.426 246 I N 5.156 125.813 120.570 0.144 0.000 2.355 246 I HA 0.483 4.651 4.170 -0.003 0.000 0.288 246 I C 0.299 176.477 176.117 0.101 0.000 0.999 246 I CA -0.463 60.896 61.300 0.098 0.000 1.163 246 I CB 1.401 39.444 38.000 0.072 0.000 1.316 246 I HN 0.484 nan 8.210 nan 0.000 0.454 247 R N 6.178 126.742 120.500 0.108 0.000 2.298 247 R HA 0.605 4.943 4.340 -0.003 0.000 0.310 247 R C -1.074 175.349 176.300 0.205 0.000 1.068 247 R CA -0.250 55.930 56.100 0.133 0.000 0.957 247 R CB 0.564 30.871 30.300 0.011 0.000 1.003 247 R HN 0.434 nan 8.270 nan 0.000 0.454 248 L N 2.563 123.942 121.223 0.260 0.000 2.301 248 L HA 0.714 5.051 4.340 -0.003 0.000 0.264 248 L C -0.089 176.959 176.870 0.296 0.000 1.016 248 L CA -0.904 54.092 54.840 0.259 0.000 0.821 248 L CB 1.648 43.856 42.059 0.247 0.000 1.346 248 L HN 0.417 nan 8.230 nan 0.000 0.429 249 V N -3.299 116.788 119.914 0.288 0.000 3.084 249 V HA 0.706 4.824 4.120 -0.003 0.000 0.311 249 V C -1.437 174.864 176.094 0.345 0.000 1.311 249 V CA -0.725 61.750 62.300 0.292 0.000 1.062 249 V CB 1.821 33.802 31.823 0.262 0.000 1.113 249 V HN 0.744 nan 8.190 nan 0.000 0.468 250 D N -1.969 118.633 120.400 0.337 0.000 2.326 250 D HA 0.370 5.008 4.640 -0.003 0.000 0.251 250 D C 0.486 176.903 176.300 0.195 0.000 1.023 250 D CA -0.526 53.617 54.000 0.238 0.000 0.966 250 D CB 1.526 42.432 40.800 0.176 0.000 1.156 250 D HN 0.641 nan 8.370 nan 0.000 0.494 251 Y N 0.858 121.179 120.300 0.035 0.000 2.241 251 Y HA -0.154 4.394 4.550 -0.003 0.000 0.286 251 Y C 0.799 176.675 175.900 -0.040 0.000 1.166 251 Y CA 1.809 59.903 58.100 -0.009 0.000 1.203 251 Y CB 0.250 38.677 38.460 -0.055 0.000 0.977 251 Y HN 0.432 nan 8.280 nan 0.000 0.529 252 D N -0.934 119.491 120.400 0.041 0.000 2.402 252 D HA 0.068 4.706 4.640 -0.003 0.000 0.216 252 D C 0.065 176.517 176.300 0.254 0.000 1.128 252 D CA 0.200 54.207 54.000 0.012 0.000 0.833 252 D CB 0.052 40.903 40.800 0.085 0.000 0.971 252 D HN 0.092 nan 8.370 nan 0.000 0.503 253 T N 1.578 116.247 114.554 0.193 0.000 2.853 253 T HA 0.162 4.510 4.350 -0.003 0.000 0.298 253 T C 0.752 175.570 174.700 0.197 0.000 0.978 253 T CA 0.161 62.372 62.100 0.186 0.000 1.152 253 T CB 1.011 69.977 68.868 0.164 0.000 0.914 253 T HN -0.059 nan 8.240 nan 0.000 0.539 254 R N 1.732 122.309 120.500 0.129 0.000 2.643 254 R HA 0.593 4.931 4.340 -0.003 0.000 0.272 254 R C -0.257 176.077 176.300 0.057 0.000 0.995 254 R CA -0.852 55.284 56.100 0.060 0.000 1.032 254 R CB 1.002 31.275 30.300 -0.045 0.000 1.126 254 R HN 0.377 nan 8.270 nan 0.000 0.505 255 V N 0.996 120.945 119.914 0.058 0.000 2.924 255 V HA 0.009 4.127 4.120 -0.003 0.000 0.305 255 V C 0.085 176.209 176.094 0.049 0.000 1.073 255 V CA 0.030 62.384 62.300 0.089 0.000 1.098 255 V CB 1.108 32.989 31.823 0.096 0.000 1.000 255 V HN 0.666 nan 8.190 nan 0.000 0.484 256 D N 1.954 122.395 120.400 0.068 0.000 2.454 256 D HA 0.220 4.858 4.640 -0.003 0.000 0.225 256 D C 0.860 177.191 176.300 0.053 0.000 1.081 256 D CA -0.268 53.758 54.000 0.044 0.000 0.864 256 D CB 1.249 42.072 40.800 0.038 0.000 1.040 256 D HN 0.628 nan 8.370 nan 0.000 0.517 257 E N 2.050 122.270 120.200 0.034 0.000 2.106 257 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 257 E C 1.122 177.736 176.600 0.023 0.000 0.984 257 E CA 0.833 57.256 56.400 0.037 0.000 0.806 257 E CB 0.458 30.173 29.700 0.025 0.000 0.750 257 E HN 0.620 nan 8.360 nan 0.000 0.458 258 E N 0.708 120.908 120.200 0.001 0.000 2.077 258 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 258 E C 2.172 178.734 176.600 -0.064 0.000 0.989 258 E CA 0.629 57.015 56.400 -0.023 0.000 0.800 258 E CB -0.083 29.600 29.700 -0.029 0.000 0.746 258 E HN 0.080 nan 8.360 nan 0.000 0.452 259 R N 0.961 121.417 120.500 -0.075 0.000 2.081 259 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 259 R C 2.392 178.586 176.300 -0.177 0.000 1.131 259 R CA 0.998 56.982 56.100 -0.193 0.000 0.960 259 R CB -0.163 30.059 30.300 -0.130 0.000 0.856 259 R HN 0.155 nan 8.270 nan 0.000 0.436 260 L N -0.436 120.810 121.223 0.038 0.000 2.079 260 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 260 L C 2.529 179.465 176.870 0.110 0.000 1.081 260 L CA 1.431 56.369 54.840 0.164 0.000 0.752 260 L CB -0.938 41.220 42.059 0.164 0.000 0.896 260 L HN 0.479 nan 8.230 nan 0.000 0.433 261 G N 0.445 109.268 108.800 0.040 0.000 2.446 261 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 261 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 261 G C 1.648 176.562 174.900 0.024 0.000 1.168 261 G CA 0.607 45.729 45.100 0.036 0.000 0.771 261 G HN 0.223 nan 8.290 nan 0.000 0.551 262 L N -0.764 120.409 121.223 -0.083 0.000 2.017 262 L HA -0.043 4.295 4.340 -0.003 0.000 0.208 262 L C 2.769 179.621 176.870 -0.030 0.000 1.073 262 L CA 0.942 55.696 54.840 -0.143 0.000 0.745 262 L CB -0.531 41.309 42.059 -0.365 0.000 0.894 262 L HN 0.098 nan 8.230 nan 0.000 0.432 263 F N 0.315 120.273 119.950 0.013 0.000 2.095 263 F HA -0.226 4.299 4.527 -0.003 0.000 0.298 263 F C 2.850 178.797 175.800 0.245 0.000 1.104 263 F CA 1.425 59.462 58.000 0.061 0.000 1.232 263 F CB -1.163 37.756 39.000 -0.135 0.000 0.987 263 F HN -0.021 nan 8.300 nan 0.000 0.475 264 S N -0.237 115.676 115.700 0.354 0.000 2.365 264 S HA -0.275 4.193 4.470 -0.003 0.000 0.225 264 S C 2.034 176.773 174.600 0.231 0.000 1.039 264 S CA 1.797 60.153 58.200 0.260 0.000 1.033 264 S CB -0.383 62.919 63.200 0.172 0.000 0.887 264 S HN 0.196 nan 8.310 nan 0.000 0.447 265 K N 0.814 121.336 120.400 0.203 0.000 2.097 265 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 265 K C 1.809 178.545 176.600 0.226 0.000 1.049 265 K CA 1.281 57.671 56.287 0.170 0.000 0.933 265 K CB -0.704 31.872 32.500 0.127 0.000 0.717 265 K HN 0.456 nan 8.250 nan 0.000 0.442 266 Y N 0.380 120.794 120.300 0.189 0.000 2.314 266 Y HA -0.024 4.524 4.550 -0.003 0.000 0.293 266 Y C 2.056 178.106 175.900 0.251 0.000 1.129 266 Y CA 1.616 59.853 58.100 0.229 0.000 1.201 266 Y CB -0.258 38.376 38.460 0.291 0.000 0.999 266 Y HN 0.078 nan 8.280 nan 0.000 0.541 267 S N -0.100 115.781 115.700 0.302 0.000 2.382 267 S HA -0.235 4.233 4.470 -0.003 0.000 0.228 267 S C 1.856 176.498 174.600 0.070 0.000 1.027 267 S CA 1.372 59.655 58.200 0.138 0.000 0.991 267 S CB -0.300 63.013 63.200 0.189 0.000 0.823 267 S HN 0.518 nan 8.310 nan 0.000 0.469 268 Q N 1.531 121.383 119.800 0.088 0.000 2.020 268 Q HA -0.004 4.333 4.340 -0.003 0.000 0.202 268 Q C 1.951 177.979 176.000 0.047 0.000 0.982 268 Q CA 1.565 57.410 55.803 0.069 0.000 0.838 268 Q CB -0.599 28.186 28.738 0.078 0.000 0.899 268 Q HN 0.505 nan 8.270 nan 0.000 0.423 269 L N -0.082 121.153 121.223 0.020 0.000 2.043 269 L HA -0.262 4.076 4.340 -0.003 0.000 0.212 269 L C 2.739 179.547 176.870 -0.104 0.000 1.075 269 L CA 1.768 56.614 54.840 0.010 0.000 0.752 269 L CB -0.932 41.127 42.059 0.001 0.000 0.891 269 L HN 0.497 nan 8.230 nan 0.000 0.432 270 H N 0.399 119.283 119.070 -0.309 0.000 2.321 270 H HA -0.137 4.417 4.556 -0.004 0.000 0.300 270 H C 2.419 177.729 175.328 -0.031 0.000 1.087 270 H CA 2.078 57.978 56.048 -0.247 0.000 1.319 270 H CB 0.222 29.791 29.762 -0.321 0.000 1.379 270 H HN 0.405 nan 8.280 nan 0.000 0.501 271 S N 0.552 116.340 115.700 0.147 0.000 2.371 271 S HA -0.113 4.355 4.470 -0.003 0.000 0.224 271 S C 2.277 176.907 174.600 0.049 0.000 1.029 271 S CA 0.868 59.139 58.200 0.119 0.000 0.978 271 S CB -0.371 62.887 63.200 0.096 0.000 0.833 271 S HN 0.372 nan 8.310 nan 0.000 0.466 272 R N -0.303 120.227 120.500 0.049 0.000 2.159 272 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 272 R C 2.077 178.409 176.300 0.055 0.000 1.131 272 R CA 1.571 57.705 56.100 0.055 0.000 0.982 272 R CB -0.306 30.044 30.300 0.083 0.000 0.868 272 R HN 0.641 nan 8.270 nan 0.000 0.453 273 Y N -1.239 118.961 120.300 -0.166 0.000 2.422 273 Y HA 0.030 4.578 4.550 -0.003 0.000 0.291 273 Y C 0.843 176.505 175.900 -0.397 0.000 1.144 273 Y CA 0.665 58.588 58.100 -0.294 0.000 1.208 273 Y CB 0.175 38.361 38.460 -0.457 0.000 1.195 273 Y HN -0.044 nan 8.280 nan 0.000 0.535 274 Y N 1.214 121.396 120.300 -0.197 0.000 2.466 274 Y HA 0.195 4.743 4.550 -0.004 0.000 0.272 274 Y C 0.616 176.426 175.900 -0.150 0.000 1.169 274 Y CA -0.280 57.664 58.100 -0.260 0.000 1.285 274 Y CB -0.015 38.248 38.460 -0.329 0.000 1.078 274 Y HN -0.057 nan 8.280 nan 0.000 0.523 275 K N 0.208 120.611 120.400 0.005 0.000 3.130 275 K HA -0.225 4.093 4.320 -0.003 0.000 0.282 275 K C 0.174 176.808 176.600 0.058 0.000 1.145 275 K CA 1.190 57.489 56.287 0.019 0.000 0.831 275 K CB -1.951 30.542 32.500 -0.011 0.000 1.226 275 K HN 0.422 nan 8.250 nan 0.000 0.478 276 T N -0.899 113.727 114.554 0.119 0.000 2.787 276 T HA 0.716 5.064 4.350 -0.003 0.000 0.297 276 T C -1.012 173.830 174.700 0.236 0.000 1.221 276 T CA -0.813 61.370 62.100 0.138 0.000 1.006 276 T CB 1.414 70.355 68.868 0.122 0.000 1.328 276 T HN 0.117 nan 8.240 nan 0.000 0.509 277 L N 2.542 123.822 121.223 0.096 0.000 2.331 277 L HA 0.526 4.864 4.340 -0.003 0.000 0.275 277 L C -2.141 174.502 176.870 -0.380 0.000 1.022 277 L CA -2.359 52.440 54.840 -0.069 0.000 0.812 277 L CB 1.808 43.807 42.059 -0.101 0.000 1.257 277 L HN 0.509 nan 8.230 nan 0.000 0.435 278 P HA 0.067 nan 4.420 nan 0.000 0.267 278 P C 0.081 176.993 177.300 -0.646 0.000 1.200 278 P CA -0.094 62.414 63.100 -0.988 0.000 0.772 278 P CB 0.489 31.458 31.700 -1.217 0.000 0.855 279 R N 1.538 121.798 120.500 -0.401 0.000 2.285 279 R HA -0.113 4.225 4.340 -0.003 0.000 0.213 279 R C 1.584 177.781 176.300 -0.172 0.000 1.068 279 R CA 1.076 57.047 56.100 -0.216 0.000 1.004 279 R CB -0.509 29.730 30.300 -0.100 0.000 0.873 279 R HN 0.666 nan 8.270 nan 0.000 0.467 280 Y N -0.690 119.540 120.300 -0.115 0.000 2.571 280 Y HA 0.117 4.665 4.550 -0.003 0.000 0.294 280 Y C 1.055 176.855 175.900 -0.166 0.000 1.141 280 Y CA -0.262 57.739 58.100 -0.164 0.000 1.308 280 Y CB -0.695 37.605 38.460 -0.266 0.000 1.002 280 Y HN -0.110 nan 8.280 nan 0.000 0.551 281 N N 1.449 120.077 118.700 -0.120 0.000 2.571 281 N HA -0.107 4.631 4.740 -0.003 0.000 0.189 281 N C 1.217 176.701 175.510 -0.044 0.000 1.154 281 N CA 0.652 53.674 53.050 -0.047 0.000 0.907 281 N CB -0.019 38.406 38.487 -0.104 0.000 0.977 281 N HN 0.567 nan 8.380 nan 0.000 0.449 282 K N 0.663 121.034 120.400 -0.048 0.000 2.367 282 K HA -0.013 4.305 4.320 -0.003 0.000 0.194 282 K C -0.192 176.380 176.600 -0.047 0.000 1.027 282 K CA -0.103 56.160 56.287 -0.040 0.000 1.075 282 K CB 0.332 32.810 32.500 -0.036 0.000 0.845 282 K HN -0.099 nan 8.250 nan 0.000 0.529 283 D N 0.760 121.126 120.400 -0.057 0.000 2.352 283 D HA -0.001 4.637 4.640 -0.003 0.000 0.245 283 D C 0.808 177.011 176.300 -0.161 0.000 1.224 283 D CA -0.015 53.914 54.000 -0.118 0.000 0.879 283 D CB 1.279 42.014 40.800 -0.109 0.000 1.057 283 D HN 0.153 nan 8.370 nan 0.000 0.491 284 S N 2.076 117.644 115.700 -0.220 0.000 2.402 284 S HA -0.141 4.327 4.470 -0.003 0.000 0.229 284 S C 2.025 176.486 174.600 -0.232 0.000 1.021 284 S CA 0.666 58.754 58.200 -0.187 0.000 0.974 284 S CB -0.332 62.781 63.200 -0.145 0.000 0.800 284 S HN 0.350 nan 8.310 nan 0.000 0.484 285 V N 2.069 121.753 119.914 -0.383 0.000 2.343 285 V HA -0.110 4.008 4.120 -0.003 0.000 0.247 285 V C 2.456 178.332 176.094 -0.364 0.000 1.051 285 V CA 1.638 63.665 62.300 -0.455 0.000 1.036 285 V CB -1.002 30.366 31.823 -0.758 0.000 0.654 285 V HN 0.445 nan 8.190 nan 0.000 0.451 286 L N 0.112 121.179 121.223 -0.261 0.000 2.042 286 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 286 L C 2.313 179.148 176.870 -0.059 0.000 1.076 286 L CA 1.860 56.633 54.840 -0.111 0.000 0.749 286 L CB -0.566 41.428 42.059 -0.108 0.000 0.893 286 L HN 0.132 nan 8.230 nan 0.000 0.432 287 V N -0.549 119.323 119.914 -0.071 0.000 2.323 287 V HA -0.308 3.810 4.120 -0.003 0.000 0.244 287 V C 2.582 178.662 176.094 -0.023 0.000 1.041 287 V CA 1.998 64.283 62.300 -0.026 0.000 1.025 287 V CB -0.521 31.283 31.823 -0.032 0.000 0.656 287 V HN 0.599 nan 8.190 nan 0.000 0.451 288 M N 0.007 119.575 119.600 -0.054 0.000 2.073 288 M HA -0.201 4.277 4.480 -0.003 0.000 0.258 288 M C 2.083 178.380 176.300 -0.005 0.000 1.070 288 M CA 2.233 57.513 55.300 -0.032 0.000 1.103 288 M CB -0.210 32.367 32.600 -0.040 0.000 1.321 288 M HN 0.209 nan 8.290 nan 0.000 0.405 289 V N -0.110 119.789 119.914 -0.025 0.000 2.427 289 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 289 V C 2.355 178.487 176.094 0.065 0.000 1.051 289 V CA 2.025 64.344 62.300 0.033 0.000 1.048 289 V CB -0.808 31.054 31.823 0.064 0.000 0.666 289 V HN 0.542 nan 8.190 nan 0.000 0.456 290 S N -0.413 115.326 115.700 0.063 0.000 2.356 290 S HA -0.179 4.289 4.470 -0.003 0.000 0.223 290 S C 2.115 176.754 174.600 0.066 0.000 1.032 290 S CA 1.459 59.709 58.200 0.083 0.000 1.005 290 S CB -0.287 62.970 63.200 0.094 0.000 0.867 290 S HN 0.533 nan 8.310 nan 0.000 0.449 291 R N 1.255 121.784 120.500 0.048 0.000 2.080 291 R HA -0.073 4.265 4.340 -0.003 0.000 0.236 291 R C 2.654 178.980 176.300 0.043 0.000 1.137 291 R CA 1.369 57.493 56.100 0.040 0.000 0.943 291 R CB -0.694 29.621 30.300 0.026 0.000 0.846 291 R HN 0.412 nan 8.270 nan 0.000 0.431 292 A N 0.779 123.626 122.820 0.045 0.000 1.917 292 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 292 A C 2.409 180.022 177.584 0.050 0.000 1.182 292 A CA 1.748 53.815 52.037 0.049 0.000 0.633 292 A CB -0.667 18.368 19.000 0.058 0.000 0.819 292 A HN 0.148 nan 8.150 nan 0.000 0.448 293 V N -0.282 119.666 119.914 0.057 0.000 2.270 293 V HA -0.306 3.812 4.120 -0.003 0.000 0.245 293 V C 2.733 178.855 176.094 0.048 0.000 1.043 293 V CA 2.317 64.650 62.300 0.055 0.000 1.014 293 V CB -0.769 31.095 31.823 0.068 0.000 0.645 293 V HN 0.776 nan 8.190 nan 0.000 0.447 294 Q N 0.319 120.150 119.800 0.051 0.000 2.061 294 Q HA -0.300 4.038 4.340 -0.003 0.000 0.204 294 Q C 2.280 178.303 176.000 0.038 0.000 0.984 294 Q CA 2.181 58.011 55.803 0.046 0.000 0.846 294 Q CB -0.226 28.542 28.738 0.049 0.000 0.902 294 Q HN 0.594 nan 8.270 nan 0.000 0.421 295 K N -0.324 120.098 120.400 0.037 0.000 2.585 295 K HA -0.051 4.267 4.320 -0.003 0.000 0.194 295 K C -0.256 176.362 176.600 0.031 0.000 1.037 295 K CA 0.688 56.994 56.287 0.032 0.000 0.964 295 K CB -0.337 32.182 32.500 0.032 0.000 0.787 295 K HN 0.408 nan 8.250 nan 0.000 0.488 296 G N 0.764 109.583 108.800 0.032 0.000 3.190 296 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.686 296 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.686 296 G C -1.066 173.851 174.900 0.029 0.000 1.033 296 G CA -0.711 44.407 45.100 0.028 0.000 0.797 296 G HN 0.145 nan 8.290 nan 0.000 0.567 297 L N 2.647 123.886 121.223 0.026 0.000 2.294 297 L HA 0.359 4.697 4.340 -0.003 0.000 0.283 297 L C 1.586 178.467 176.870 0.018 0.000 1.015 297 L CA -0.947 53.909 54.840 0.025 0.000 0.831 297 L CB 1.491 43.565 42.059 0.025 0.000 1.217 297 L HN 0.797 nan 8.230 nan 0.000 0.420 298 K N 0.892 121.306 120.400 0.024 0.000 2.147 298 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 298 K C 0.810 177.419 176.600 0.015 0.000 1.049 298 K CA 0.810 57.111 56.287 0.022 0.000 0.936 298 K CB 0.100 32.618 32.500 0.031 0.000 0.722 298 K HN 0.450 nan 8.250 nan 0.000 0.446 299 S N -0.651 115.057 115.700 0.013 0.000 2.568 299 S HA 0.336 4.804 4.470 -0.003 0.000 0.293 299 S C -2.372 172.188 174.600 -0.067 0.000 1.089 299 S CA -1.751 56.444 58.200 -0.008 0.000 0.945 299 S CB 1.587 64.828 63.200 0.068 0.000 1.077 299 S HN -0.203 nan 8.310 nan 0.000 0.485 300 P HA 0.166 nan 4.420 nan 0.000 0.235 300 P C -0.591 176.569 177.300 -0.232 0.000 1.177 300 P CA 0.412 63.359 63.100 -0.256 0.000 0.785 300 P CB -0.170 31.290 31.700 -0.401 0.000 0.885 301 Y N -0.221 120.076 120.300 -0.004 0.000 2.346 301 Y HA 0.118 4.666 4.550 -0.003 0.000 0.330 301 Y C 2.004 177.896 175.900 -0.014 0.000 1.178 301 Y CA -0.282 57.801 58.100 -0.029 0.000 1.331 301 Y CB 0.070 38.471 38.460 -0.099 0.000 1.253 301 Y HN -0.261 nan 8.280 nan 0.000 0.529 302 L N 2.227 123.555 121.223 0.174 0.000 2.131 302 L HA -0.185 4.152 4.340 -0.003 0.000 0.210 302 L C 2.409 179.321 176.870 0.069 0.000 1.092 302 L CA 1.235 56.155 54.840 0.133 0.000 0.759 302 L CB -0.352 41.818 42.059 0.184 0.000 0.903 302 L HN 0.689 nan 8.230 nan 0.000 0.435 303 R N -0.549 119.954 120.500 0.006 0.000 2.193 303 R HA -0.146 4.192 4.340 -0.003 0.000 0.229 303 R C 0.812 177.096 176.300 -0.027 0.000 1.110 303 R CA 1.560 57.610 56.100 -0.084 0.000 0.988 303 R CB -0.438 29.649 30.300 -0.355 0.000 0.871 303 R HN 0.273 nan 8.270 nan 0.000 0.458 304 D N 0.640 121.057 120.400 0.029 0.000 2.349 304 D HA 0.177 4.815 4.640 -0.003 0.000 0.214 304 D C 0.307 176.638 176.300 0.051 0.000 1.063 304 D CA 0.075 54.104 54.000 0.048 0.000 0.847 304 D CB 0.210 41.062 40.800 0.087 0.000 0.933 304 D HN 0.229 nan 8.370 nan 0.000 0.513 305 I N 2.010 122.611 120.570 0.053 0.000 2.533 305 I HA -0.015 4.153 4.170 -0.003 0.000 0.284 305 I C -1.173 174.977 176.117 0.056 0.000 1.109 305 I CA -1.506 59.829 61.300 0.059 0.000 1.412 305 I CB 1.391 39.431 38.000 0.067 0.000 1.396 305 I HN -0.245 nan 8.210 nan 0.000 0.543 306 P HA -0.256 nan 4.420 nan 0.000 0.216 306 P C 1.538 178.895 177.300 0.096 0.000 1.157 306 P CA 1.549 64.692 63.100 0.072 0.000 0.880 306 P CB -0.064 31.680 31.700 0.073 0.000 0.791 307 H N -0.620 118.464 119.070 0.023 0.000 2.421 307 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 307 H C 1.500 176.843 175.328 0.024 0.000 1.087 307 H CA 1.038 57.099 56.048 0.021 0.000 1.330 307 H CB 0.006 29.777 29.762 0.015 0.000 1.388 307 H HN -0.083 nan 8.280 nan 0.000 0.526 308 V N 0.981 120.809 119.914 -0.144 0.000 2.283 308 V HA -0.216 3.902 4.120 -0.003 0.000 0.243 308 V C 2.630 178.661 176.094 -0.105 0.000 1.039 308 V CA 1.885 64.076 62.300 -0.182 0.000 1.016 308 V CB -0.699 31.088 31.823 -0.061 0.000 0.650 308 V HN 0.327 nan 8.190 nan 0.000 0.449 309 Q N 0.526 120.305 119.800 -0.035 0.000 2.152 309 Q HA -0.284 4.054 4.340 -0.003 0.000 0.206 309 Q C 2.140 178.139 176.000 -0.003 0.000 0.985 309 Q CA 2.100 57.901 55.803 -0.003 0.000 0.863 309 Q CB -0.421 28.328 28.738 0.019 0.000 0.904 309 Q HN 0.714 nan 8.270 nan 0.000 0.422 310 Q N -1.079 118.716 119.800 -0.008 0.000 2.167 310 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 310 Q C 1.108 177.104 176.000 -0.006 0.000 0.970 310 Q CA 1.668 57.477 55.803 0.011 0.000 0.855 310 Q CB 0.178 28.946 28.738 0.049 0.000 0.911 310 Q HN 0.574 nan 8.270 nan 0.000 0.438 311 T N -1.756 112.765 114.554 -0.056 0.000 3.223 311 T HA 0.172 4.520 4.350 -0.003 0.000 0.259 311 T C 1.225 175.905 174.700 -0.033 0.000 1.015 311 T CA -0.319 61.751 62.100 -0.050 0.000 0.908 311 T CB 0.182 68.990 68.868 -0.099 0.000 1.054 311 T HN -0.024 nan 8.240 nan 0.000 0.567 312 L N 2.233 123.449 121.223 -0.012 0.000 1.971 312 L HA 0.024 4.362 4.340 -0.003 0.000 0.215 312 L C 2.802 179.687 176.870 0.024 0.000 1.072 312 L CA 2.299 57.149 54.840 0.017 0.000 0.758 312 L CB -1.181 40.905 42.059 0.046 0.000 0.889 312 L HN 0.425 nan 8.230 nan 0.000 0.433 313 A N -1.166 121.665 122.820 0.018 0.000 2.024 313 A HA -0.114 4.204 4.320 -0.003 0.000 0.220 313 A C 2.348 179.934 177.584 0.005 0.000 1.164 313 A CA 1.711 53.755 52.037 0.011 0.000 0.643 313 A CB -0.994 18.008 19.000 0.004 0.000 0.806 313 A HN 0.555 nan 8.150 nan 0.000 0.451 314 A N -0.395 122.426 122.820 0.002 0.000 2.014 314 A HA -0.048 4.270 4.320 -0.003 0.000 0.218 314 A C 2.121 179.706 177.584 0.002 0.000 1.163 314 A CA 1.159 53.195 52.037 -0.002 0.000 0.652 314 A CB -0.291 18.707 19.000 -0.003 0.000 0.808 314 A HN 0.546 nan 8.150 nan 0.000 0.449 315 R N -1.810 118.696 120.500 0.009 0.000 2.276 315 R HA 0.316 4.654 4.340 -0.003 0.000 0.196 315 R C 0.821 177.145 176.300 0.039 0.000 0.961 315 R CA 0.265 56.378 56.100 0.023 0.000 1.024 315 R CB 0.044 30.358 30.300 0.024 0.000 0.940 315 R HN 0.620 nan 8.270 nan 0.000 0.480 316 M N -0.664 118.955 119.600 0.031 0.000 2.788 316 M HA 0.530 5.008 4.480 -0.003 0.000 0.291 316 M C -1.212 175.091 176.300 0.006 0.000 1.213 316 M CA -0.915 54.403 55.300 0.030 0.000 0.768 316 M CB 1.740 34.365 32.600 0.042 0.000 1.766 316 M HN -0.032 nan 8.290 nan 0.000 0.460 317 A N 1.709 124.525 122.820 -0.007 0.000 2.440 317 A HA 0.601 4.919 4.320 -0.003 0.000 0.251 317 A C 0.406 177.973 177.584 -0.028 0.000 1.089 317 A CA 0.145 52.170 52.037 -0.021 0.000 0.779 317 A CB -0.372 18.608 19.000 -0.033 0.000 1.022 317 A HN 1.090 nan 8.150 nan 0.000 0.492 318 A N 0.000 122.803 122.820 -0.028 0.000 2.254 318 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 318 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 318 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486