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 3ofj_1_A DATA FIRST_RESID 22 DATA SEQUENCE LDDNPFERER HTQLLRLSLS SGAVSNGLEI GCAAGAFTEK LAPHCKRLTV DATA SEQUENCE IDVMPRAIGR ACQRTKRWSH ISWAATDILQ FSTAELFDLI VVAEVLYYLE DATA SEQUENCE DMTQMRTAID NMVKMLAPGG HLVFGSARDA TCRRWGHVAG AETVITILTE DATA SEQUENCE ALTEVERVQC QGQSADEDCL LARFRNPE 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.849 176.870 -0.036 0.000 1.165 22 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 22 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 23 D N 0.779 121.166 120.400 -0.022 0.000 2.104 23 D HA -0.163 4.487 4.640 0.015 0.000 0.194 23 D C 1.368 177.655 176.300 -0.021 0.000 0.994 23 D CA 2.129 56.116 54.000 -0.022 0.000 0.830 23 D CB 0.242 41.044 40.800 0.003 0.000 0.959 23 D HN 0.638 nan 8.370 nan 0.000 0.452 24 D N 0.129 120.524 120.400 -0.008 0.000 2.328 24 D HA -0.078 4.571 4.640 0.015 0.000 0.221 24 D C -0.012 176.291 176.300 0.005 0.000 1.072 24 D CA -0.368 53.632 54.000 0.000 0.000 0.850 24 D CB -0.572 40.231 40.800 0.005 0.000 0.922 24 D HN 0.110 nan 8.370 nan 0.000 0.516 25 N N 1.699 120.402 118.700 0.004 0.000 2.411 25 N HA 0.065 4.815 4.740 0.015 0.000 0.259 25 N C -1.367 174.162 175.510 0.033 0.000 1.103 25 N CA -1.347 51.719 53.050 0.026 0.000 0.954 25 N CB 1.632 40.141 38.487 0.037 0.000 1.085 25 N HN -0.254 nan 8.380 nan 0.000 0.485 26 P HA -0.166 nan 4.420 nan 0.000 0.216 26 P C 1.079 178.417 177.300 0.062 0.000 1.150 26 P CA 0.951 64.080 63.100 0.050 0.000 0.837 26 P CB -0.045 31.692 31.700 0.063 0.000 0.786 27 F N 2.148 122.088 119.950 -0.017 0.000 2.084 27 F HA -0.118 4.411 4.527 0.004 0.000 0.296 27 F C 2.115 177.901 175.800 -0.025 0.000 1.111 27 F CA 1.591 59.581 58.000 -0.015 0.000 1.224 27 F CB -0.746 38.246 39.000 -0.013 0.000 0.991 27 F HN -0.257 nan 8.300 nan 0.000 0.471 28 E N 0.831 120.874 120.200 -0.262 0.000 2.110 28 E HA -0.232 4.127 4.350 0.015 0.000 0.193 28 E C 2.621 179.018 176.600 -0.339 0.000 0.988 28 E CA 1.573 57.736 56.400 -0.395 0.000 0.804 28 E CB -0.760 28.812 29.700 -0.214 0.000 0.745 28 E HN 0.555 nan 8.360 nan 0.000 0.458 29 R N 1.415 121.800 120.500 -0.192 0.000 2.094 29 R HA -0.216 4.133 4.340 0.015 0.000 0.239 29 R C 2.121 178.374 176.300 -0.078 0.000 1.137 29 R CA 2.166 58.207 56.100 -0.098 0.000 0.943 29 R CB -1.374 28.901 30.300 -0.043 0.000 0.850 29 R HN 0.228 nan 8.270 nan 0.000 0.433 30 E N -0.097 120.028 120.200 -0.125 0.000 2.106 30 E HA -0.132 4.228 4.350 0.015 0.000 0.192 30 E C 2.230 178.745 176.600 -0.141 0.000 0.984 30 E CA 1.579 57.917 56.400 -0.104 0.000 0.806 30 E CB -0.211 29.442 29.700 -0.079 0.000 0.750 30 E HN 0.615 nan 8.360 nan 0.000 0.458 31 R N -0.822 119.502 120.500 -0.294 0.000 2.066 31 R HA -0.126 4.223 4.340 0.015 0.000 0.232 31 R C 2.313 178.569 176.300 -0.073 0.000 1.131 31 R CA 1.622 57.554 56.100 -0.279 0.000 0.955 31 R CB -0.406 29.567 30.300 -0.546 0.000 0.851 31 R HN 0.441 nan 8.270 nan 0.000 0.432 32 H N -1.090 117.887 119.070 -0.155 0.000 2.422 32 H HA -0.096 4.470 4.556 0.016 0.000 0.298 32 H C 1.575 176.947 175.328 0.073 0.000 1.098 32 H CA 1.675 57.729 56.048 0.010 0.000 1.315 32 H CB 0.330 30.134 29.762 0.070 0.000 1.382 32 H HN 0.305 nan 8.280 nan 0.000 0.523 33 T N 0.382 115.001 114.554 0.108 0.000 2.851 33 T HA -0.091 4.268 4.350 0.015 0.000 0.262 33 T C 2.047 176.761 174.700 0.023 0.000 1.043 33 T CA 0.585 62.721 62.100 0.060 0.000 1.140 33 T CB 0.096 68.981 68.868 0.028 0.000 0.872 33 T HN 0.301 nan 8.240 nan 0.000 0.446 34 Q N 0.942 120.737 119.800 -0.010 0.000 2.050 34 Q HA 0.053 4.402 4.340 0.015 0.000 0.202 34 Q C 2.486 178.464 176.000 -0.036 0.000 0.980 34 Q CA 1.123 56.907 55.803 -0.032 0.000 0.840 34 Q CB -0.837 27.869 28.738 -0.054 0.000 0.898 34 Q HN 0.454 nan 8.270 nan 0.000 0.424 35 L N 0.111 121.294 121.223 -0.066 0.000 2.013 35 L HA -0.237 4.112 4.340 0.015 0.000 0.212 35 L C 2.375 179.285 176.870 0.067 0.000 1.073 35 L CA 0.840 55.608 54.840 -0.119 0.000 0.753 35 L CB -0.446 41.349 42.059 -0.441 0.000 0.890 35 L HN 0.197 nan 8.230 nan 0.000 0.432 36 L N -0.205 121.129 121.223 0.183 0.000 2.056 36 L HA -0.192 4.157 4.340 0.015 0.000 0.207 36 L C 2.714 179.589 176.870 0.008 0.000 1.078 36 L CA 1.607 56.536 54.840 0.149 0.000 0.749 36 L CB -0.631 41.472 42.059 0.074 0.000 0.901 36 L HN 0.144 nan 8.230 nan 0.000 0.433 37 R N -0.602 119.891 120.500 -0.010 0.000 2.094 37 R HA -0.200 4.149 4.340 0.015 0.000 0.239 37 R C 2.276 178.542 176.300 -0.057 0.000 1.137 37 R CA 2.199 58.272 56.100 -0.045 0.000 0.943 37 R CB -0.499 29.779 30.300 -0.036 0.000 0.850 37 R HN 0.423 nan 8.270 nan 0.000 0.433 38 L N 0.236 121.433 121.223 -0.044 0.000 2.017 38 L HA -0.167 4.183 4.340 0.015 0.000 0.208 38 L C 2.590 179.426 176.870 -0.057 0.000 1.073 38 L CA 1.600 56.407 54.840 -0.055 0.000 0.745 38 L CB -0.452 41.583 42.059 -0.040 0.000 0.894 38 L HN 0.262 nan 8.230 nan 0.000 0.432 39 S N 0.037 115.730 115.700 -0.011 0.000 2.383 39 S HA -0.118 4.362 4.470 0.015 0.000 0.229 39 S C 1.922 176.493 174.600 -0.049 0.000 1.030 39 S CA 1.146 59.351 58.200 0.009 0.000 1.002 39 S CB -0.218 63.036 63.200 0.090 0.000 0.829 39 S HN 0.319 nan 8.310 nan 0.000 0.467 40 L N 1.130 122.300 121.223 -0.089 0.000 2.313 40 L HA 0.035 4.384 4.340 0.015 0.000 0.214 40 L C 2.168 178.964 176.870 -0.123 0.000 1.119 40 L CA 0.420 55.178 54.840 -0.136 0.000 0.809 40 L CB -0.608 41.332 42.059 -0.199 0.000 0.933 40 L HN 0.248 nan 8.230 nan 0.000 0.449 41 S N -0.308 115.313 115.700 -0.132 0.000 2.444 41 S HA -0.181 4.298 4.470 0.015 0.000 0.244 41 S C 1.774 176.287 174.600 -0.145 0.000 1.025 41 S CA 1.413 59.526 58.200 -0.144 0.000 0.995 41 S CB -0.115 62.977 63.200 -0.179 0.000 0.781 41 S HN 0.356 nan 8.310 nan 0.000 0.496 42 S N 0.012 115.624 115.700 -0.146 0.000 2.568 42 S HA 0.509 4.988 4.470 0.015 0.000 0.232 42 S C 0.915 175.494 174.600 -0.035 0.000 0.975 42 S CA 0.164 58.312 58.200 -0.088 0.000 0.949 42 S CB 0.449 63.605 63.200 -0.074 0.000 0.829 42 S HN 0.777 nan 8.310 nan 0.000 0.479 43 G N 1.848 110.619 108.800 -0.047 0.000 2.527 43 G HA2 0.011 3.980 3.960 0.015 0.000 0.227 43 G HA3 0.011 3.980 3.960 0.015 0.000 0.227 43 G C -0.078 174.813 174.900 -0.015 0.000 1.291 43 G CA -0.606 44.477 45.100 -0.028 0.000 0.904 43 G HN 0.824 nan 8.290 nan 0.000 0.577 44 A N -0.891 121.935 122.820 0.009 0.000 2.371 44 A HA 0.634 4.963 4.320 0.015 0.000 0.257 44 A C 0.498 178.101 177.584 0.031 0.000 1.089 44 A CA 0.494 52.547 52.037 0.028 0.000 0.794 44 A CB 0.894 19.912 19.000 0.029 0.000 1.029 44 A HN 1.799 nan 8.150 nan 0.000 0.488 45 V N 2.615 122.554 119.914 0.041 0.000 2.439 45 V HA 0.174 4.303 4.120 0.015 0.000 0.282 45 V C 1.311 177.434 176.094 0.048 0.000 1.039 45 V CA 0.212 62.546 62.300 0.056 0.000 0.913 45 V CB 1.331 33.193 31.823 0.065 0.000 0.983 45 V HN 1.117 nan 8.190 nan 0.000 0.460 46 S N 3.360 119.092 115.700 0.053 0.000 2.335 46 S HA -0.034 4.445 4.470 0.015 0.000 0.217 46 S C 0.873 175.514 174.600 0.068 0.000 1.032 46 S CA 1.248 59.474 58.200 0.043 0.000 0.985 46 S CB -0.100 63.119 63.200 0.032 0.000 0.896 46 S HN 0.819 nan 8.310 nan 0.000 0.445 47 N N 0.166 118.931 118.700 0.108 0.000 2.549 47 N HA 0.468 5.217 4.740 0.015 0.000 0.281 47 N C -0.784 174.934 175.510 0.346 0.000 1.084 47 N CA -0.096 53.062 53.050 0.179 0.000 0.862 47 N CB 1.413 39.934 38.487 0.057 0.000 1.333 47 N HN 0.230 nan 8.380 nan 0.000 0.523 48 G N 1.452 110.418 108.800 0.277 0.000 2.400 48 G HA2 0.570 4.539 3.960 0.015 0.000 0.333 48 G HA3 0.570 4.539 3.960 0.015 0.000 0.333 48 G C -1.358 173.507 174.900 -0.059 0.000 1.143 48 G CA -0.393 44.804 45.100 0.161 0.000 0.914 48 G HN 0.466 nan 8.290 nan 0.000 0.480 49 L N 0.757 121.762 121.223 -0.363 0.000 2.305 49 L HA 0.558 4.907 4.340 0.015 0.000 0.284 49 L C -0.085 176.593 176.870 -0.321 0.000 1.013 49 L CA -0.763 53.687 54.840 -0.650 0.000 0.819 49 L CB 1.742 43.092 42.059 -1.182 0.000 1.227 49 L HN 0.596 nan 8.230 nan 0.000 0.417 50 E N 5.506 125.541 120.200 -0.275 0.000 2.151 50 E HA 0.411 4.770 4.350 0.015 0.000 0.275 50 E C -1.219 175.280 176.600 -0.169 0.000 0.936 50 E CA -0.567 55.738 56.400 -0.159 0.000 0.777 50 E CB 1.058 30.692 29.700 -0.109 0.000 1.108 50 E HN 0.634 nan 8.360 nan 0.000 0.401 51 I N 4.051 124.556 120.570 -0.107 0.000 2.321 51 I HA 0.374 4.554 4.170 0.015 0.000 0.291 51 I C 0.446 176.558 176.117 -0.008 0.000 0.998 51 I CA -0.396 60.859 61.300 -0.076 0.000 1.227 51 I CB 1.208 39.184 38.000 -0.041 0.000 1.368 51 I HN 0.816 nan 8.210 nan 0.000 0.466 52 G N 4.660 113.478 108.800 0.028 0.000 3.000 52 G HA2 -0.216 3.753 3.960 0.015 0.000 0.686 52 G HA3 -0.216 3.753 3.960 0.015 0.000 0.686 52 G C 0.112 175.061 174.900 0.081 0.000 1.114 52 G CA -0.208 44.948 45.100 0.093 0.000 0.902 52 G HN 1.063 nan 8.290 nan 0.000 0.564 53 C N 2.267 121.643 119.300 0.127 0.000 3.385 53 C HA 0.855 5.325 4.460 0.015 0.000 0.288 53 C C 2.113 177.200 174.990 0.162 0.000 1.429 53 C CA 0.824 59.938 59.018 0.159 0.000 1.778 53 C CB -1.011 26.885 27.740 0.261 0.000 2.503 53 C HN 2.804 nan 8.230 nan 0.000 0.646 54 A N 1.929 124.824 122.820 0.125 0.000 5.318 54 A HA -0.155 4.174 4.320 0.015 0.000 0.329 54 A C 1.798 179.441 177.584 0.099 0.000 1.789 54 A CA 2.296 54.391 52.037 0.098 0.000 0.711 54 A CB -2.155 16.904 19.000 0.098 0.000 1.398 54 A HN 2.109 nan 8.150 nan 0.000 0.392 55 A N -0.858 122.023 122.820 0.100 0.000 2.308 55 A HA 0.553 4.882 4.320 0.015 0.000 0.217 55 A C 2.211 179.865 177.584 0.116 0.000 1.216 55 A CA 1.480 53.567 52.037 0.083 0.000 0.864 55 A CB -0.757 18.278 19.000 0.058 0.000 0.902 55 A HN 2.934 nan 8.150 nan 0.000 0.499 56 G N -1.792 107.115 108.800 0.177 0.000 2.159 56 G HA2 -0.071 3.898 3.960 0.015 0.000 0.227 56 G HA3 -0.071 3.898 3.960 0.015 0.000 0.227 56 G C 1.202 176.231 174.900 0.216 0.000 0.986 56 G CA 0.890 46.128 45.100 0.230 0.000 0.651 56 G HN 1.289 nan 8.290 nan 0.000 0.523 57 A N -0.054 122.907 122.820 0.234 0.000 1.865 57 A HA 0.212 4.541 4.320 0.015 0.000 0.217 57 A C 1.990 179.758 177.584 0.306 0.000 1.191 57 A CA 2.300 54.516 52.037 0.298 0.000 0.623 57 A CB -0.493 18.722 19.000 0.359 0.000 0.826 57 A HN 1.142 nan 8.150 nan 0.000 0.444 58 F N 1.196 121.195 119.950 0.082 0.000 2.259 58 F HA -0.061 4.475 4.527 0.015 0.000 0.298 58 F C 2.447 178.175 175.800 -0.121 0.000 1.088 58 F CA 1.916 59.777 58.000 -0.232 0.000 1.358 58 F CB -0.490 38.266 39.000 -0.407 0.000 1.040 58 F HN 0.203 nan 8.300 nan 0.000 0.505 59 T N -0.459 114.074 114.554 -0.036 0.000 2.788 59 T HA -0.235 4.124 4.350 0.015 0.000 0.268 59 T C 1.823 176.372 174.700 -0.252 0.000 1.044 59 T CA 1.551 63.565 62.100 -0.142 0.000 1.139 59 T CB -0.349 68.532 68.868 0.021 0.000 0.867 59 T HN 0.432 nan 8.240 nan 0.000 0.454 60 E N 0.970 121.118 120.200 -0.087 0.000 2.153 60 E HA -0.165 4.194 4.350 0.015 0.000 0.194 60 E C 1.932 178.406 176.600 -0.210 0.000 0.988 60 E CA 1.055 57.444 56.400 -0.018 0.000 0.811 60 E CB 0.065 29.876 29.700 0.185 0.000 0.746 60 E HN 0.427 nan 8.360 nan 0.000 0.466 61 K N -0.366 119.848 120.400 -0.311 0.000 2.211 61 K HA -0.032 4.297 4.320 0.015 0.000 0.201 61 K C 1.975 178.344 176.600 -0.386 0.000 1.052 61 K CA 0.371 56.469 56.287 -0.314 0.000 0.973 61 K CB 0.102 32.383 32.500 -0.366 0.000 0.766 61 K HN 0.093 nan 8.250 nan 0.000 0.466 62 L N 1.017 121.876 121.223 -0.606 0.000 2.127 62 L HA 0.104 4.454 4.340 0.015 0.000 0.203 62 L C 2.161 178.796 176.870 -0.391 0.000 1.080 62 L CA 1.272 55.842 54.840 -0.449 0.000 0.768 62 L CB -0.612 41.127 42.059 -0.533 0.000 0.924 62 L HN 0.084 nan 8.230 nan 0.000 0.444 63 A N 0.682 123.140 122.820 -0.603 0.000 1.915 63 A HA -0.212 4.117 4.320 0.015 0.000 0.220 63 A C -0.126 177.098 177.584 -0.600 0.000 1.198 63 A CA 2.456 54.073 52.037 -0.700 0.000 0.647 63 A CB -2.239 16.021 19.000 -1.232 0.000 0.825 63 A HN 0.437 nan 8.150 nan 0.000 0.456 64 P HA -0.109 nan 4.420 nan 0.000 0.225 64 P C 0.562 177.483 177.300 -0.633 0.000 1.148 64 P CA 1.150 63.838 63.100 -0.688 0.000 0.779 64 P CB -0.128 31.200 31.700 -0.619 0.000 0.780 65 H N -3.028 115.928 119.070 -0.190 0.000 2.594 65 H HA 0.274 4.840 4.556 0.016 0.000 0.279 65 H C -0.086 175.184 175.328 -0.096 0.000 1.042 65 H CA -0.212 55.761 56.048 -0.125 0.000 1.177 65 H CB -0.049 29.641 29.762 -0.119 0.000 1.524 65 H HN 0.133 nan 8.280 nan 0.000 0.537 66 C N 1.176 120.458 119.300 -0.031 0.000 2.379 66 C HA 0.187 4.657 4.460 0.015 0.000 0.323 66 C C 1.945 176.898 174.990 -0.061 0.000 1.262 66 C CA -0.841 58.182 59.018 0.008 0.000 1.581 66 C CB 2.660 30.432 27.740 0.052 0.000 2.221 66 C HN 0.463 nan 8.230 nan 0.000 0.497 67 K N 1.527 121.906 120.400 -0.036 0.000 2.031 67 K HA 0.067 4.396 4.320 0.015 0.000 0.205 67 K C 0.988 177.599 176.600 0.018 0.000 1.049 67 K CA 1.287 57.522 56.287 -0.086 0.000 0.939 67 K CB 0.143 32.622 32.500 -0.035 0.000 0.717 67 K HN 0.775 nan 8.250 nan 0.000 0.438 68 R N 0.540 121.116 120.500 0.127 0.000 2.686 68 R HA 0.615 4.965 4.340 0.015 0.000 0.286 68 R C -1.686 174.709 176.300 0.158 0.000 0.969 68 R CA -0.738 55.477 56.100 0.192 0.000 0.898 68 R CB 0.940 31.314 30.300 0.123 0.000 1.183 68 R HN 0.193 nan 8.270 nan 0.000 0.456 69 L N 0.911 122.166 121.223 0.054 0.000 2.409 69 L HA 0.782 5.132 4.340 0.015 0.000 0.272 69 L C -0.713 176.046 176.870 -0.185 0.000 0.980 69 L CA -0.055 54.726 54.840 -0.098 0.000 0.826 69 L CB 2.867 44.777 42.059 -0.249 0.000 1.268 69 L HN 0.775 nan 8.230 nan 0.000 0.407 70 T N 4.221 118.677 114.554 -0.162 0.000 2.807 70 T HA 0.730 5.089 4.350 0.015 0.000 0.279 70 T C -0.991 173.481 174.700 -0.380 0.000 0.993 70 T CA -0.431 61.536 62.100 -0.222 0.000 0.970 70 T CB 1.668 70.536 68.868 0.000 0.000 0.950 70 T HN 0.352 nan 8.240 nan 0.000 0.441 71 V N 4.916 124.537 119.914 -0.489 0.000 2.531 71 V HA 0.603 4.732 4.120 0.015 0.000 0.301 71 V C -0.179 175.744 176.094 -0.285 0.000 1.034 71 V CA -1.009 61.023 62.300 -0.446 0.000 0.865 71 V CB 1.424 32.828 31.823 -0.699 0.000 0.995 71 V HN 0.873 nan 8.190 nan 0.000 0.424 72 I N 0.390 120.797 120.570 -0.271 0.000 2.474 72 I HA 0.812 4.991 4.170 0.015 0.000 0.294 72 I C -1.022 175.042 176.117 -0.087 0.000 1.005 72 I CA -0.178 60.969 61.300 -0.255 0.000 1.113 72 I CB 2.203 39.862 38.000 -0.568 0.000 1.289 72 I HN 0.560 nan 8.210 nan 0.000 0.436 73 D N 4.503 124.883 120.400 -0.033 0.000 2.861 73 D HA 0.168 4.817 4.640 0.015 0.000 0.216 73 D C 0.752 177.040 176.300 -0.019 0.000 1.323 73 D CA -0.410 53.607 54.000 0.028 0.000 0.917 73 D CB 2.823 43.687 40.800 0.107 0.000 1.582 73 D HN 0.526 nan 8.370 nan 0.000 0.576 74 V N 1.242 121.107 119.914 -0.082 0.000 2.453 74 V HA -0.108 4.022 4.120 0.015 0.000 0.252 74 V C 1.299 177.374 176.094 -0.032 0.000 1.068 74 V CA 1.042 63.250 62.300 -0.153 0.000 1.070 74 V CB -0.524 31.114 31.823 -0.309 0.000 0.664 74 V HN 0.552 nan 8.190 nan 0.000 0.461 75 M N 0.451 120.074 119.600 0.038 0.000 2.055 75 M HA 0.368 4.858 4.480 0.015 0.000 0.347 75 M C -1.794 174.523 176.300 0.028 0.000 1.123 75 M CA -2.909 52.420 55.300 0.048 0.000 1.035 75 M CB 0.701 33.350 32.600 0.082 0.000 1.484 75 M HN -0.006 nan 8.290 nan 0.000 0.428 76 P HA -0.198 nan 4.420 nan 0.000 0.214 76 P C 1.690 178.976 177.300 -0.024 0.000 1.163 76 P CA 2.500 65.598 63.100 -0.003 0.000 0.889 76 P CB 0.070 31.768 31.700 -0.004 0.000 0.790 77 R N -0.015 120.474 120.500 -0.019 0.000 2.105 77 R HA -0.085 4.264 4.340 0.015 0.000 0.239 77 R C 2.317 178.593 176.300 -0.041 0.000 1.135 77 R CA 2.141 58.222 56.100 -0.032 0.000 0.967 77 R CB -2.222 28.067 30.300 -0.020 0.000 0.861 77 R HN 0.294 nan 8.270 nan 0.000 0.442 78 A N 0.678 123.488 122.820 -0.016 0.000 1.948 78 A HA -0.049 4.280 4.320 0.015 0.000 0.220 78 A C 2.433 179.985 177.584 -0.054 0.000 1.177 78 A CA 1.636 53.668 52.037 -0.008 0.000 0.636 78 A CB -0.353 18.671 19.000 0.040 0.000 0.815 78 A HN 0.561 nan 8.150 nan 0.000 0.449 79 I N -0.695 119.826 120.570 -0.081 0.000 2.233 79 I HA -0.106 4.073 4.170 0.015 0.000 0.243 79 I C 2.738 178.624 176.117 -0.385 0.000 1.093 79 I CA 0.974 62.138 61.300 -0.228 0.000 1.380 79 I CB -0.649 37.293 38.000 -0.097 0.000 1.067 79 I HN 0.362 nan 8.210 nan 0.000 0.413 80 G N 0.610 109.273 108.800 -0.230 0.000 2.545 80 G HA2 -0.392 3.577 3.960 0.015 0.000 0.222 80 G HA3 -0.392 3.577 3.960 0.015 0.000 0.222 80 G C 1.923 176.689 174.900 -0.223 0.000 1.126 80 G CA 1.641 46.616 45.100 -0.209 0.000 0.754 80 G HN 0.420 nan 8.290 nan 0.000 0.583 81 R N 0.150 120.537 120.500 -0.189 0.000 2.066 81 R HA 0.544 4.893 4.340 0.015 0.000 0.224 81 R C 2.855 179.053 176.300 -0.170 0.000 1.122 81 R CA 1.717 57.735 56.100 -0.138 0.000 0.974 81 R CB -1.162 29.093 30.300 -0.074 0.000 0.871 81 R HN 0.604 nan 8.270 nan 0.000 0.435 82 A N -0.173 122.497 122.820 -0.249 0.000 1.968 82 A HA -0.061 4.268 4.320 0.015 0.000 0.217 82 A C 2.556 179.897 177.584 -0.404 0.000 1.169 82 A CA 1.289 53.207 52.037 -0.198 0.000 0.638 82 A CB -1.183 17.771 19.000 -0.076 0.000 0.812 82 A HN 0.715 nan 8.150 nan 0.000 0.446 83 C N -1.005 117.781 119.300 -0.857 0.000 2.429 83 C HA -0.123 4.346 4.460 0.015 0.000 0.277 83 C C 2.688 177.539 174.990 -0.230 0.000 1.262 83 C CA 1.720 60.285 59.018 -0.756 0.000 1.733 83 C CB -1.213 25.995 27.740 -0.887 0.000 2.010 83 C HN 0.674 nan 8.230 nan 0.000 0.483 84 Q N 0.461 120.147 119.800 -0.190 0.000 2.014 84 Q HA -0.247 4.102 4.340 0.015 0.000 0.207 84 Q C 2.464 178.449 176.000 -0.025 0.000 0.993 84 Q CA 2.489 58.239 55.803 -0.088 0.000 0.850 84 Q CB -0.410 28.281 28.738 -0.077 0.000 0.916 84 Q HN 0.726 nan 8.270 nan 0.000 0.417 85 R N -0.698 119.803 120.500 0.001 0.000 2.105 85 R HA -0.118 4.232 4.340 0.015 0.000 0.239 85 R C 1.231 177.620 176.300 0.148 0.000 1.135 85 R CA 1.812 57.955 56.100 0.070 0.000 0.967 85 R CB -0.181 30.177 30.300 0.097 0.000 0.861 85 R HN 0.440 nan 8.270 nan 0.000 0.442 86 T N -3.116 111.579 114.554 0.235 0.000 3.145 86 T HA 0.284 4.643 4.350 0.015 0.000 0.255 86 T C 1.647 176.508 174.700 0.267 0.000 1.039 86 T CA 0.407 62.756 62.100 0.415 0.000 0.928 86 T CB 0.842 70.076 68.868 0.610 0.000 1.029 86 T HN 0.294 nan 8.240 nan 0.000 0.554 87 K N 2.851 123.308 120.400 0.095 0.000 2.163 87 K HA -0.238 4.091 4.320 0.015 0.000 0.210 87 K C 2.260 178.854 176.600 -0.010 0.000 1.048 87 K CA 2.116 58.426 56.287 0.038 0.000 0.928 87 K CB -1.230 31.258 32.500 -0.021 0.000 0.716 87 K HN 0.810 nan 8.250 nan 0.000 0.459 88 R N -1.377 119.019 120.500 -0.173 0.000 2.193 88 R HA -0.079 4.270 4.340 0.015 0.000 0.229 88 R C 0.192 176.317 176.300 -0.292 0.000 1.110 88 R CA 0.621 56.509 56.100 -0.353 0.000 0.988 88 R CB -0.004 29.894 30.300 -0.670 0.000 0.871 88 R HN 0.613 nan 8.270 nan 0.000 0.458 89 W N 1.212 122.550 121.300 0.063 0.000 2.496 89 W HA 0.233 4.902 4.660 0.015 0.000 0.327 89 W C 0.456 177.022 176.519 0.080 0.000 1.086 89 W CA -0.764 56.640 57.345 0.098 0.000 1.222 89 W CB 1.677 31.176 29.460 0.065 0.000 1.304 89 W HN 0.101 nan 8.180 nan 0.000 0.547 90 S N -0.524 115.396 115.700 0.368 0.000 2.578 90 S HA -0.074 4.405 4.470 0.015 0.000 0.231 90 S C 0.747 175.479 174.600 0.220 0.000 0.994 90 S CA -0.009 58.329 58.200 0.230 0.000 0.956 90 S CB -0.482 62.822 63.200 0.173 0.000 0.870 90 S HN 0.574 nan 8.310 nan 0.000 0.494 91 H N 0.575 119.724 119.070 0.131 0.000 2.505 91 H HA 0.507 5.072 4.556 0.015 0.000 0.286 91 H C -0.114 175.227 175.328 0.021 0.000 1.072 91 H CA -0.706 55.381 56.048 0.066 0.000 1.141 91 H CB -0.298 29.487 29.762 0.040 0.000 1.550 91 H HN 0.374 nan 8.280 nan 0.000 0.547 92 I N 2.346 122.759 120.570 -0.261 0.000 2.412 92 I HA 0.250 4.430 4.170 0.015 0.000 0.296 92 I C 0.113 176.126 176.117 -0.174 0.000 0.987 92 I CA -0.769 60.332 61.300 -0.330 0.000 1.180 92 I CB 1.892 39.684 38.000 -0.347 0.000 1.340 92 I HN 0.211 nan 8.210 nan 0.000 0.455 93 S N 3.736 119.259 115.700 -0.295 0.000 2.632 93 S HA 0.711 5.191 4.470 0.015 0.000 0.289 93 S C -1.655 172.707 174.600 -0.396 0.000 1.115 93 S CA -0.803 57.315 58.200 -0.136 0.000 0.889 93 S CB 1.508 64.719 63.200 0.017 0.000 1.116 93 S HN 0.491 nan 8.310 nan 0.000 0.486 94 W N 0.135 121.437 121.300 0.004 0.000 2.819 94 W HA 0.761 5.430 4.660 0.014 0.000 0.337 94 W C -0.357 176.152 176.519 -0.015 0.000 1.077 94 W CA -0.683 56.650 57.345 -0.021 0.000 1.226 94 W CB 2.216 31.668 29.460 -0.013 0.000 1.419 94 W HN 1.004 nan 8.180 nan 0.000 0.502 95 A N 1.615 124.510 122.820 0.126 0.000 2.359 95 A HA 0.806 5.136 4.320 0.015 0.000 0.303 95 A C -0.669 176.939 177.584 0.041 0.000 1.066 95 A CA -0.861 51.219 52.037 0.073 0.000 0.730 95 A CB 0.952 19.958 19.000 0.010 0.000 1.211 95 A HN 0.898 nan 8.150 nan 0.000 0.439 96 A N 2.462 125.317 122.820 0.057 0.000 2.990 96 A HA 0.603 4.933 4.320 0.015 0.000 0.282 96 A C 0.360 177.941 177.584 -0.006 0.000 1.688 96 A CA 0.570 52.621 52.037 0.024 0.000 1.391 96 A CB -0.703 18.314 19.000 0.027 0.000 1.112 96 A HN 1.369 nan 8.150 nan 0.000 0.588 97 T N 0.462 114.986 114.554 -0.050 0.000 2.718 97 T HA 0.491 4.850 4.350 0.015 0.000 0.306 97 T C -1.737 172.871 174.700 -0.154 0.000 1.485 97 T CA -0.140 61.924 62.100 -0.060 0.000 0.997 97 T CB 1.127 70.029 68.868 0.057 0.000 1.504 97 T HN 0.647 nan 8.240 nan 0.000 0.497 98 D N 0.443 120.738 120.400 -0.176 0.000 2.392 98 D HA 0.471 5.121 4.640 0.015 0.000 0.246 98 D C 0.839 177.134 176.300 -0.008 0.000 1.013 98 D CA -0.826 53.005 54.000 -0.282 0.000 0.993 98 D CB 0.722 41.143 40.800 -0.631 0.000 1.219 98 D HN 0.312 nan 8.370 nan 0.000 0.538 99 I N -0.032 120.609 120.570 0.118 0.000 3.176 99 I HA 0.023 4.202 4.170 0.015 0.000 0.275 99 I C 1.070 177.292 176.117 0.175 0.000 1.298 99 I CA 0.789 62.197 61.300 0.181 0.000 1.445 99 I CB -0.466 37.637 38.000 0.172 0.000 1.075 99 I HN 0.519 nan 8.210 nan 0.000 0.482 100 L N -0.929 120.382 121.223 0.146 0.000 2.127 100 L HA -0.063 4.286 4.340 0.015 0.000 0.203 100 L C 2.201 179.125 176.870 0.090 0.000 1.080 100 L CA 0.884 55.787 54.840 0.105 0.000 0.768 100 L CB -0.575 41.537 42.059 0.089 0.000 0.924 100 L HN 0.196 nan 8.230 nan 0.000 0.444 101 Q N -0.726 119.127 119.800 0.089 0.000 2.398 101 Q HA 0.022 4.372 4.340 0.015 0.000 0.204 101 Q C 0.285 176.364 176.000 0.131 0.000 0.932 101 Q CA 0.143 55.994 55.803 0.081 0.000 0.916 101 Q CB 0.377 29.145 28.738 0.052 0.000 1.024 101 Q HN 0.230 nan 8.270 nan 0.000 0.504 102 F N 1.685 121.641 119.950 0.010 0.000 2.389 102 F HA 0.244 4.781 4.527 0.016 0.000 0.337 102 F C -0.091 175.735 175.800 0.042 0.000 1.112 102 F CA -0.386 57.629 58.000 0.025 0.000 1.192 102 F CB 1.019 40.033 39.000 0.024 0.000 1.185 102 F HN -0.189 nan 8.300 nan 0.000 0.552 103 S N 3.168 118.367 115.700 -0.836 0.000 2.535 103 S HA 0.429 4.909 4.470 0.015 0.000 0.272 103 S C -0.788 173.355 174.600 -0.761 0.000 1.149 103 S CA -0.800 56.974 58.200 -0.709 0.000 0.888 103 S CB 1.317 64.348 63.200 -0.281 0.000 1.110 103 S HN 0.881 nan 8.310 nan 0.000 0.463 104 T N 0.695 114.954 114.554 -0.493 0.000 2.936 104 T HA 0.755 5.114 4.350 0.015 0.000 0.282 104 T C 1.130 175.724 174.700 -0.176 0.000 1.003 104 T CA 0.062 62.005 62.100 -0.261 0.000 1.005 104 T CB 1.157 69.987 68.868 -0.063 0.000 1.097 104 T HN 1.224 nan 8.240 nan 0.000 0.532 105 A N 0.677 123.408 122.820 -0.148 0.000 2.167 105 A HA 0.569 4.898 4.320 0.015 0.000 0.208 105 A C 0.926 178.421 177.584 -0.148 0.000 1.198 105 A CA 0.676 52.639 52.037 -0.123 0.000 0.863 105 A CB -0.338 18.608 19.000 -0.089 0.000 0.904 105 A HN 0.941 nan 8.150 nan 0.000 0.484 106 E N 0.520 120.589 120.200 -0.219 0.000 2.145 106 E HA 0.625 4.985 4.350 0.015 0.000 0.270 106 E C -0.287 176.020 176.600 -0.488 0.000 0.906 106 E CA -0.781 55.455 56.400 -0.273 0.000 0.761 106 E CB 0.261 29.820 29.700 -0.235 0.000 1.116 106 E HN 0.445 nan 8.360 nan 0.000 0.408 107 L N 0.843 121.863 121.223 -0.338 0.000 2.503 107 L HA 0.292 4.641 4.340 0.015 0.000 0.287 107 L C -0.162 176.440 176.870 -0.448 0.000 1.252 107 L CA 0.158 54.816 54.840 -0.303 0.000 0.835 107 L CB 0.079 42.070 42.059 -0.113 0.000 1.099 107 L HN 0.647 nan 8.230 nan 0.000 0.516 108 F N -0.011 119.960 119.950 0.036 0.000 2.458 108 F HA 0.185 4.722 4.527 0.016 0.000 0.336 108 F C 0.922 176.747 175.800 0.042 0.000 1.114 108 F CA -0.876 57.151 58.000 0.044 0.000 0.987 108 F CB 1.133 40.169 39.000 0.061 0.000 1.130 108 F HN 0.492 nan 8.300 nan 0.000 0.458 109 D N 1.406 121.936 120.400 0.215 0.000 2.347 109 D HA 0.036 4.685 4.640 0.015 0.000 0.213 109 D C 0.034 176.447 176.300 0.187 0.000 0.985 109 D CA 0.577 54.672 54.000 0.159 0.000 0.879 109 D CB 0.397 41.268 40.800 0.118 0.000 0.919 109 D HN 0.274 nan 8.370 nan 0.000 0.526 110 L N 0.372 121.716 121.223 0.203 0.000 2.476 110 L HA 0.454 4.803 4.340 0.015 0.000 0.269 110 L C -1.784 175.147 176.870 0.102 0.000 0.965 110 L CA -0.727 54.208 54.840 0.159 0.000 0.845 110 L CB 2.046 44.178 42.059 0.122 0.000 1.259 110 L HN -0.132 nan 8.230 nan 0.000 0.403 111 I N 5.732 126.353 120.570 0.085 0.000 2.389 111 I HA 0.465 4.644 4.170 0.015 0.000 0.288 111 I C -0.754 175.383 176.117 0.034 0.000 0.999 111 I CA -0.943 60.356 61.300 -0.001 0.000 1.129 111 I CB 1.975 39.981 38.000 0.011 0.000 1.288 111 I HN 0.263 nan 8.210 nan 0.000 0.444 112 V N 7.188 127.099 119.914 -0.004 0.000 2.398 112 V HA 0.316 4.446 4.120 0.015 0.000 0.286 112 V C -0.160 175.916 176.094 -0.030 0.000 1.026 112 V CA -0.602 61.697 62.300 -0.003 0.000 0.868 112 V CB 2.117 33.946 31.823 0.010 0.000 0.982 112 V HN 0.498 nan 8.190 nan 0.000 0.443 113 V N 5.441 125.352 119.914 -0.005 0.000 2.380 113 V HA 0.702 4.831 4.120 0.015 0.000 0.268 113 V C 0.609 176.643 176.094 -0.100 0.000 1.008 113 V CA 0.413 62.716 62.300 0.006 0.000 0.823 113 V CB 1.124 33.011 31.823 0.106 0.000 1.053 113 V HN 0.943 nan 8.190 nan 0.000 0.446 114 A N 4.451 127.155 122.820 -0.193 0.000 2.390 114 A HA 0.502 4.831 4.320 0.015 0.000 0.232 114 A C 0.594 178.053 177.584 -0.209 0.000 1.233 114 A CA 0.015 51.872 52.037 -0.301 0.000 0.907 114 A CB 0.229 18.987 19.000 -0.403 0.000 0.967 114 A HN 0.653 nan 8.150 nan 0.000 0.512 115 E N 0.610 120.740 120.200 -0.116 0.000 2.151 115 E HA 0.334 4.694 4.350 0.015 0.000 0.275 115 E C -0.617 175.955 176.600 -0.048 0.000 0.936 115 E CA -0.665 55.704 56.400 -0.051 0.000 0.777 115 E CB 1.858 31.573 29.700 0.024 0.000 1.108 115 E HN -0.004 nan 8.360 nan 0.000 0.401 116 V N 4.079 123.957 119.914 -0.060 0.000 2.611 116 V HA -0.156 3.973 4.120 0.015 0.000 0.296 116 V C 0.768 176.807 176.094 -0.092 0.000 1.006 116 V CA 0.283 62.526 62.300 -0.095 0.000 1.194 116 V CB -0.437 31.268 31.823 -0.196 0.000 0.871 116 V HN 0.442 nan 8.190 nan 0.000 0.470 117 L N 8.164 129.266 121.223 -0.202 0.000 2.388 117 L HA 0.043 4.392 4.340 0.015 0.000 0.252 117 L C 1.410 177.913 176.870 -0.613 0.000 1.357 117 L CA 0.464 54.973 54.840 -0.553 0.000 1.214 117 L CB -2.057 39.680 42.059 -0.537 0.000 1.392 117 L HN 0.874 nan 8.230 nan 0.000 0.432 118 Y N 0.630 120.656 120.300 -0.457 0.000 2.352 118 Y HA -0.226 4.334 4.550 0.016 0.000 0.292 118 Y C 2.057 177.905 175.900 -0.088 0.000 1.136 118 Y CA 0.521 58.438 58.100 -0.305 0.000 1.227 118 Y CB -1.366 36.968 38.460 -0.209 0.000 0.991 118 Y HN 0.466 nan 8.280 nan 0.000 0.545 119 Y N 0.351 120.196 120.300 -0.759 0.000 2.632 119 Y HA 0.312 4.871 4.550 0.016 0.000 0.301 119 Y C -0.023 175.766 175.900 -0.184 0.000 1.172 119 Y CA -1.106 56.703 58.100 -0.485 0.000 1.328 119 Y CB -0.912 37.197 38.460 -0.586 0.000 1.016 119 Y HN 0.033 nan 8.280 nan 0.000 0.529 120 L N 2.464 123.523 121.223 -0.273 0.000 2.261 120 L HA 0.217 4.566 4.340 0.015 0.000 0.289 120 L C 0.474 177.333 176.870 -0.019 0.000 1.059 120 L CA -0.003 54.768 54.840 -0.115 0.000 0.816 120 L CB 1.189 43.136 42.059 -0.187 0.000 1.191 120 L HN 0.336 nan 8.230 nan 0.000 0.431 121 E N 1.553 121.768 120.200 0.024 0.000 2.447 121 E HA -0.001 4.359 4.350 0.015 0.000 0.195 121 E C -0.593 176.029 176.600 0.036 0.000 1.028 121 E CA 0.163 56.590 56.400 0.045 0.000 0.876 121 E CB 0.320 30.051 29.700 0.051 0.000 0.885 121 E HN 0.784 nan 8.360 nan 0.000 0.500 122 D N -2.232 118.181 120.400 0.022 0.000 2.738 122 D HA 0.083 4.733 4.640 0.015 0.000 0.308 122 D C 0.394 176.697 176.300 0.005 0.000 1.311 122 D CA -0.716 53.294 54.000 0.017 0.000 0.799 122 D CB 0.206 41.016 40.800 0.017 0.000 1.332 122 D HN -0.338 nan 8.370 nan 0.000 0.441 123 M N -0.060 119.541 119.600 0.002 0.000 2.296 123 M HA -0.017 4.473 4.480 0.015 0.000 0.265 123 M C 1.494 177.788 176.300 -0.012 0.000 1.064 123 M CA 1.424 56.719 55.300 -0.008 0.000 1.109 123 M CB -1.271 31.324 32.600 -0.008 0.000 1.396 123 M HN 0.659 nan 8.290 nan 0.000 0.430 124 T N 0.270 114.822 114.554 -0.004 0.000 2.777 124 T HA -0.130 4.229 4.350 0.015 0.000 0.266 124 T C 1.865 176.564 174.700 -0.001 0.000 1.040 124 T CA 1.082 63.180 62.100 -0.003 0.000 1.141 124 T CB -0.048 68.822 68.868 0.002 0.000 0.868 124 T HN 0.449 nan 8.240 nan 0.000 0.444 125 Q N 0.298 120.101 119.800 0.006 0.000 2.061 125 Q HA -0.138 4.212 4.340 0.015 0.000 0.204 125 Q C 2.366 178.364 176.000 -0.004 0.000 0.984 125 Q CA 1.517 57.328 55.803 0.012 0.000 0.846 125 Q CB -0.362 28.389 28.738 0.023 0.000 0.902 125 Q HN 0.382 nan 8.270 nan 0.000 0.421 126 M N 1.014 120.601 119.600 -0.021 0.000 2.073 126 M HA -0.235 4.255 4.480 0.015 0.000 0.258 126 M C 1.938 178.211 176.300 -0.045 0.000 1.070 126 M CA 1.822 57.097 55.300 -0.042 0.000 1.103 126 M CB -0.053 32.521 32.600 -0.044 0.000 1.321 126 M HN 0.006 nan 8.290 nan 0.000 0.405 127 R N -1.365 119.113 120.500 -0.037 0.000 2.073 127 R HA -0.114 4.236 4.340 0.015 0.000 0.234 127 R C 2.121 178.402 176.300 -0.032 0.000 1.134 127 R CA 2.020 58.095 56.100 -0.042 0.000 0.952 127 R CB -1.340 28.940 30.300 -0.033 0.000 0.850 127 R HN 0.427 nan 8.270 nan 0.000 0.433 128 T N 1.276 115.822 114.554 -0.014 0.000 2.699 128 T HA -0.198 4.161 4.350 0.015 0.000 0.268 128 T C 2.009 176.713 174.700 0.007 0.000 1.036 128 T CA 1.643 63.742 62.100 -0.000 0.000 1.147 128 T CB -0.301 68.574 68.868 0.012 0.000 0.862 128 T HN 0.434 nan 8.240 nan 0.000 0.446 129 A N 1.024 123.849 122.820 0.008 0.000 1.902 129 A HA -0.005 4.324 4.320 0.015 0.000 0.217 129 A C 2.313 179.899 177.584 0.003 0.000 1.181 129 A CA 1.155 53.207 52.037 0.025 0.000 0.623 129 A CB -0.729 18.280 19.000 0.015 0.000 0.818 129 A HN 0.526 nan 8.150 nan 0.000 0.443 130 I N -0.065 120.483 120.570 -0.037 0.000 2.179 130 I HA -0.258 3.921 4.170 0.015 0.000 0.242 130 I C 1.922 178.010 176.117 -0.049 0.000 1.088 130 I CA 1.658 62.916 61.300 -0.071 0.000 1.357 130 I CB -0.680 37.244 38.000 -0.126 0.000 1.051 130 I HN 0.247 nan 8.210 nan 0.000 0.409 131 D N 1.061 121.441 120.400 -0.034 0.000 2.133 131 D HA -0.187 4.463 4.640 0.015 0.000 0.195 131 D C 1.854 178.157 176.300 0.004 0.000 0.997 131 D CA 1.449 55.437 54.000 -0.020 0.000 0.840 131 D CB -0.581 40.211 40.800 -0.014 0.000 0.947 131 D HN 0.467 nan 8.370 nan 0.000 0.452 132 N N -0.219 118.494 118.700 0.022 0.000 2.120 132 N HA -0.109 4.640 4.740 0.015 0.000 0.188 132 N C 1.940 177.493 175.510 0.071 0.000 1.024 132 N CA 0.777 53.858 53.050 0.052 0.000 0.852 132 N CB -0.126 38.407 38.487 0.078 0.000 1.003 132 N HN 0.135 nan 8.380 nan 0.000 0.424 133 M N 0.665 120.299 119.600 0.057 0.000 2.080 133 M HA -0.163 4.326 4.480 0.015 0.000 0.260 133 M C 2.203 178.535 176.300 0.054 0.000 1.068 133 M CA 1.369 56.705 55.300 0.060 0.000 1.109 133 M CB -0.310 32.301 32.600 0.019 0.000 1.342 133 M HN 0.014 nan 8.290 nan 0.000 0.405 134 V N 0.257 120.180 119.914 0.014 0.000 2.343 134 V HA -0.270 3.859 4.120 0.015 0.000 0.247 134 V C 2.046 178.154 176.094 0.025 0.000 1.051 134 V CA 1.763 64.065 62.300 0.004 0.000 1.036 134 V CB -0.732 31.074 31.823 -0.030 0.000 0.654 134 V HN 0.440 nan 8.190 nan 0.000 0.451 135 K N -0.737 119.680 120.400 0.028 0.000 2.442 135 K HA -0.016 4.313 4.320 0.015 0.000 0.198 135 K C 1.643 178.272 176.600 0.049 0.000 1.044 135 K CA 1.149 57.452 56.287 0.027 0.000 0.948 135 K CB -0.083 32.429 32.500 0.020 0.000 0.762 135 K HN 0.467 nan 8.250 nan 0.000 0.472 136 M N -0.038 119.624 119.600 0.103 0.000 2.306 136 M HA 0.145 4.635 4.480 0.015 0.000 0.292 136 M C -0.194 176.234 176.300 0.212 0.000 1.018 136 M CA -0.129 55.277 55.300 0.177 0.000 1.007 136 M CB 0.802 33.606 32.600 0.339 0.000 1.510 136 M HN -0.036 nan 8.290 nan 0.000 0.537 137 L N 1.866 123.173 121.223 0.139 0.000 2.410 137 L HA 0.303 4.652 4.340 0.015 0.000 0.273 137 L C 0.844 177.749 176.870 0.058 0.000 1.144 137 L CA -0.606 54.303 54.840 0.116 0.000 0.863 137 L CB 0.812 42.910 42.059 0.066 0.000 1.140 137 L HN 0.193 nan 8.230 nan 0.000 0.463 138 A N 7.054 129.905 122.820 0.052 0.000 2.504 138 A HA 0.275 4.605 4.320 0.015 0.000 0.242 138 A C -2.285 175.298 177.584 -0.003 0.000 1.100 138 A CA -0.728 51.315 52.037 0.010 0.000 0.786 138 A CB -0.592 18.416 19.000 0.013 0.000 1.050 138 A HN 0.501 nan 8.150 nan 0.000 0.512 139 P HA 0.352 nan 4.420 nan 0.000 0.275 139 P C 0.762 178.043 177.300 -0.032 0.000 1.228 139 P CA 1.236 64.323 63.100 -0.021 0.000 0.786 139 P CB 0.712 32.403 31.700 -0.016 0.000 0.927 140 G N 1.505 110.267 108.800 -0.063 0.000 2.212 140 G HA2 -0.190 3.779 3.960 0.015 0.000 0.267 140 G HA3 -0.190 3.779 3.960 0.015 0.000 0.267 140 G C 0.635 175.428 174.900 -0.177 0.000 1.002 140 G CA 0.068 45.102 45.100 -0.110 0.000 0.729 140 G HN 0.889 nan 8.290 nan 0.000 0.517 141 G N -1.343 107.380 108.800 -0.129 0.000 2.539 141 G HA2 0.564 4.533 3.960 0.015 0.000 0.258 141 G HA3 0.564 4.533 3.960 0.015 0.000 0.258 141 G C -0.554 174.213 174.900 -0.222 0.000 1.202 141 G CA -0.461 44.601 45.100 -0.063 0.000 0.851 141 G HN 0.522 nan 8.290 nan 0.000 0.556 142 H N -1.051 118.072 119.070 0.088 0.000 2.524 142 H HA 0.537 5.102 4.556 0.016 0.000 0.353 142 H C -0.584 174.813 175.328 0.115 0.000 1.136 142 H CA -0.551 55.555 56.048 0.097 0.000 1.193 142 H CB 2.357 32.162 29.762 0.072 0.000 1.558 142 H HN 0.403 nan 8.280 nan 0.000 0.515 143 L N 3.667 125.050 121.223 0.266 0.000 2.349 143 L HA 0.561 4.910 4.340 0.015 0.000 0.278 143 L C -1.398 175.650 176.870 0.296 0.000 0.996 143 L CA -0.868 54.111 54.840 0.232 0.000 0.825 143 L CB 0.896 43.063 42.059 0.179 0.000 1.243 143 L HN 0.416 nan 8.230 nan 0.000 0.412 144 V N 5.380 125.423 119.914 0.215 0.000 2.417 144 V HA 0.427 4.556 4.120 0.015 0.000 0.291 144 V C -0.578 175.639 176.094 0.206 0.000 1.024 144 V CA -0.448 61.962 62.300 0.184 0.000 0.861 144 V CB 1.415 33.283 31.823 0.075 0.000 0.985 144 V HN 0.587 nan 8.190 nan 0.000 0.436 145 F N 3.439 123.446 119.950 0.095 0.000 2.546 145 F HA 0.924 5.461 4.527 0.017 0.000 0.320 145 F C 0.224 176.038 175.800 0.022 0.000 1.076 145 F CA -0.353 57.685 58.000 0.063 0.000 0.928 145 F CB 2.173 41.256 39.000 0.138 0.000 1.189 145 F HN 0.618 nan 8.300 nan 0.000 0.465 146 G N 2.190 110.343 108.800 -1.080 0.000 2.733 146 G HA2 0.594 4.563 3.960 0.015 0.000 0.297 146 G HA3 0.594 4.563 3.960 0.015 0.000 0.297 146 G C -1.843 172.436 174.900 -1.035 0.000 1.422 146 G CA -0.317 44.259 45.100 -0.874 0.000 0.942 146 G HN 1.266 nan 8.290 nan 0.000 0.510 147 S N -0.429 114.896 115.700 -0.625 0.000 2.627 147 S HA 0.764 5.243 4.470 0.015 0.000 0.268 147 S C -0.073 174.499 174.600 -0.047 0.000 1.130 147 S CA 0.022 58.046 58.200 -0.293 0.000 0.819 147 S CB 0.851 63.898 63.200 -0.255 0.000 1.100 147 S HN 2.385 nan 8.310 nan 0.000 0.465 148 A N 1.346 124.190 122.820 0.041 0.000 2.565 148 A HA 0.576 4.905 4.320 0.015 0.000 0.237 148 A C 1.213 178.868 177.584 0.118 0.000 1.053 148 A CA 0.676 52.776 52.037 0.105 0.000 0.755 148 A CB -0.918 18.176 19.000 0.157 0.000 0.980 148 A HN 1.896 nan 8.150 nan 0.000 0.506 149 R N 1.573 122.138 120.500 0.109 0.000 2.944 149 R HA 0.067 4.416 4.340 0.015 0.000 0.279 149 R C 0.791 177.156 176.300 0.109 0.000 1.048 149 R CA 0.880 57.045 56.100 0.109 0.000 1.196 149 R CB -0.593 29.755 30.300 0.080 0.000 1.134 149 R HN 0.864 nan 8.270 nan 0.000 0.525 150 D N -0.167 120.289 120.400 0.093 0.000 2.190 150 D HA -0.122 4.527 4.640 0.015 0.000 0.200 150 D C 1.877 178.210 176.300 0.054 0.000 0.992 150 D CA 2.180 56.226 54.000 0.077 0.000 0.854 150 D CB -0.113 40.720 40.800 0.055 0.000 0.936 150 D HN 0.722 nan 8.370 nan 0.000 0.462 151 A N -0.499 122.342 122.820 0.035 0.000 2.095 151 A HA 0.020 4.350 4.320 0.015 0.000 0.212 151 A C 2.218 179.784 177.584 -0.031 0.000 1.162 151 A CA 0.963 52.997 52.037 -0.006 0.000 0.753 151 A CB -0.173 18.816 19.000 -0.018 0.000 0.840 151 A HN 0.167 nan 8.150 nan 0.000 0.468 152 T N -0.452 114.118 114.554 0.026 0.000 2.770 152 T HA -0.162 4.198 4.350 0.015 0.000 0.263 152 T C 1.915 176.683 174.700 0.114 0.000 1.039 152 T CA 1.616 63.751 62.100 0.058 0.000 1.142 152 T CB -0.707 68.254 68.868 0.155 0.000 0.868 152 T HN 0.542 nan 8.240 nan 0.000 0.435 153 C N 1.751 121.166 119.300 0.191 0.000 2.432 153 C HA 0.019 4.488 4.460 0.015 0.000 0.277 153 C C 3.467 178.514 174.990 0.096 0.000 1.249 153 C CA 0.903 60.092 59.018 0.285 0.000 1.725 153 C CB -1.497 26.425 27.740 0.304 0.000 2.028 153 C HN 0.706 nan 8.230 nan 0.000 0.477 154 R N 0.823 121.339 120.500 0.027 0.000 2.117 154 R HA -0.177 4.173 4.340 0.015 0.000 0.243 154 R C 2.283 178.490 176.300 -0.155 0.000 1.143 154 R CA 2.707 58.783 56.100 -0.040 0.000 0.968 154 R CB -1.694 28.582 30.300 -0.041 0.000 0.863 154 R HN 0.701 nan 8.270 nan 0.000 0.444 155 R N -0.960 119.360 120.500 -0.301 0.000 2.237 155 R HA -0.046 4.303 4.340 0.015 0.000 0.219 155 R C 1.707 177.510 176.300 -0.828 0.000 1.080 155 R CA 1.379 57.092 56.100 -0.646 0.000 0.995 155 R CB -1.046 28.712 30.300 -0.903 0.000 0.875 155 R HN 0.919 nan 8.270 nan 0.000 0.462 156 W N -1.983 119.213 121.300 -0.173 0.000 2.684 156 W HA 0.424 5.090 4.660 0.010 0.000 0.381 156 W C 1.385 177.678 176.519 -0.376 0.000 0.975 156 W CA -0.126 57.036 57.345 -0.306 0.000 1.789 156 W CB 0.857 30.049 29.460 -0.447 0.000 1.161 156 W HN 0.440 nan 8.180 nan 0.000 0.564 157 G N 0.338 109.105 108.800 -0.056 0.000 2.205 157 G HA2 -0.296 3.673 3.960 0.015 0.000 0.261 157 G HA3 -0.296 3.673 3.960 0.015 0.000 0.261 157 G C 0.157 175.109 174.900 0.086 0.000 0.980 157 G CA 0.094 45.201 45.100 0.011 0.000 0.632 157 G HN 0.319 nan 8.290 nan 0.000 0.533 158 H N 0.313 119.477 119.070 0.158 0.000 2.964 158 H HA 0.308 4.872 4.556 0.014 0.000 0.328 158 H C 1.597 176.974 175.328 0.081 0.000 1.030 158 H CA 0.348 56.471 56.048 0.126 0.000 1.445 158 H CB 1.306 31.157 29.762 0.148 0.000 1.449 158 H HN 0.073 nan 8.280 nan 0.000 0.581 159 V N 2.564 122.578 119.914 0.166 0.000 2.237 159 V HA -0.089 4.040 4.120 0.015 0.000 0.245 159 V C 1.031 177.176 176.094 0.085 0.000 1.046 159 V CA 2.135 64.491 62.300 0.092 0.000 1.007 159 V CB -0.143 31.715 31.823 0.057 0.000 0.638 159 V HN 0.952 nan 8.190 nan 0.000 0.445 160 A N -2.432 120.443 122.820 0.090 0.000 2.532 160 A HA 0.853 5.182 4.320 0.015 0.000 0.290 160 A C -0.079 177.572 177.584 0.112 0.000 1.143 160 A CA 0.017 52.102 52.037 0.080 0.000 0.728 160 A CB 1.456 20.481 19.000 0.041 0.000 1.317 160 A HN 0.637 nan 8.150 nan 0.000 0.414 161 G N -1.706 107.166 108.800 0.121 0.000 3.195 161 G HA2 0.613 4.582 3.960 0.015 0.000 0.217 161 G HA3 0.613 4.582 3.960 0.015 0.000 0.217 161 G C 1.039 176.074 174.900 0.225 0.000 1.166 161 G CA 0.511 45.719 45.100 0.179 0.000 0.812 161 G HN 1.615 nan 8.290 nan 0.000 0.617 162 A N -0.144 122.863 122.820 0.312 0.000 1.896 162 A HA -0.147 4.182 4.320 0.015 0.000 0.220 162 A C 2.046 179.776 177.584 0.244 0.000 1.206 162 A CA 2.809 55.121 52.037 0.458 0.000 0.647 162 A CB -0.760 18.454 19.000 0.355 0.000 0.828 162 A HN 0.601 nan 8.150 nan 0.000 0.455 163 E N -0.967 119.320 120.200 0.145 0.000 2.107 163 E HA -0.049 4.310 4.350 0.015 0.000 0.191 163 E C 2.159 178.775 176.600 0.026 0.000 0.982 163 E CA 1.540 57.991 56.400 0.085 0.000 0.809 163 E CB -0.436 29.305 29.700 0.069 0.000 0.756 163 E HN 0.659 nan 8.360 nan 0.000 0.459 164 T N 0.264 114.826 114.554 0.015 0.000 2.737 164 T HA -0.111 4.248 4.350 0.015 0.000 0.265 164 T C 2.062 176.707 174.700 -0.090 0.000 1.038 164 T CA 1.194 63.280 62.100 -0.023 0.000 1.144 164 T CB -0.357 68.507 68.868 -0.007 0.000 0.866 164 T HN -0.031 nan 8.240 nan 0.000 0.434 165 V N 1.260 121.088 119.914 -0.143 0.000 2.407 165 V HA -0.109 4.021 4.120 0.015 0.000 0.248 165 V C 2.340 178.177 176.094 -0.428 0.000 1.055 165 V CA 1.372 63.466 62.300 -0.344 0.000 1.049 165 V CB -0.608 30.874 31.823 -0.568 0.000 0.662 165 V HN 0.448 nan 8.190 nan 0.000 0.455 166 I N -0.092 120.303 120.570 -0.292 0.000 2.676 166 I HA -0.160 4.019 4.170 0.015 0.000 0.259 166 I C 2.355 178.427 176.117 -0.074 0.000 1.194 166 I CA 1.262 62.478 61.300 -0.139 0.000 1.473 166 I CB -0.276 37.794 38.000 0.116 0.000 1.096 166 I HN 0.325 nan 8.210 nan 0.000 0.443 167 T N 0.664 115.172 114.554 -0.077 0.000 2.857 167 T HA -0.030 4.329 4.350 0.015 0.000 0.266 167 T C 1.869 176.513 174.700 -0.094 0.000 1.048 167 T CA 1.189 63.259 62.100 -0.050 0.000 1.139 167 T CB -0.112 68.737 68.868 -0.032 0.000 0.874 167 T HN 0.232 nan 8.240 nan 0.000 0.455 168 I N 0.533 121.015 120.570 -0.146 0.000 2.286 168 I HA -0.045 4.134 4.170 0.015 0.000 0.245 168 I C 2.197 178.179 176.117 -0.226 0.000 1.104 168 I CA 0.937 62.142 61.300 -0.159 0.000 1.397 168 I CB -0.318 37.586 38.000 -0.160 0.000 1.072 168 I HN 0.148 nan 8.210 nan 0.000 0.417 169 L N 0.153 121.153 121.223 -0.372 0.000 2.046 169 L HA -0.198 4.151 4.340 0.015 0.000 0.208 169 L C 2.612 179.205 176.870 -0.461 0.000 1.077 169 L CA 1.583 56.076 54.840 -0.578 0.000 0.747 169 L CB -0.806 40.591 42.059 -1.104 0.000 0.896 169 L HN 0.266 nan 8.230 nan 0.000 0.432 170 T N -1.061 113.332 114.554 -0.270 0.000 2.778 170 T HA -0.232 4.127 4.350 0.015 0.000 0.269 170 T C 1.617 176.303 174.700 -0.024 0.000 1.050 170 T CA 1.357 63.455 62.100 -0.004 0.000 1.137 170 T CB -0.276 68.646 68.868 0.090 0.000 0.860 170 T HN 0.418 nan 8.240 nan 0.000 0.468 171 E N 0.951 121.111 120.200 -0.067 0.000 2.118 171 E HA -0.108 4.252 4.350 0.015 0.000 0.195 171 E C 2.341 178.913 176.600 -0.046 0.000 0.992 171 E CA 1.274 57.645 56.400 -0.049 0.000 0.804 171 E CB -0.137 29.527 29.700 -0.060 0.000 0.741 171 E HN 0.586 nan 8.360 nan 0.000 0.458 172 A N -0.176 122.599 122.820 -0.075 0.000 2.035 172 A HA 0.236 4.565 4.320 0.015 0.000 0.208 172 A C 0.890 178.450 177.584 -0.040 0.000 1.206 172 A CA 0.034 52.034 52.037 -0.062 0.000 0.773 172 A CB 0.487 19.436 19.000 -0.085 0.000 0.878 172 A HN 0.004 nan 8.150 nan 0.000 0.469 173 L N -0.590 120.607 121.223 -0.044 0.000 2.301 173 L HA 0.434 4.783 4.340 0.015 0.000 0.264 173 L C -0.701 176.263 176.870 0.157 0.000 1.016 173 L CA -0.819 54.041 54.840 0.033 0.000 0.821 173 L CB 2.242 44.292 42.059 -0.015 0.000 1.346 173 L HN -0.104 nan 8.230 nan 0.000 0.429 174 T N 0.547 115.214 114.554 0.188 0.000 2.738 174 T HA 0.122 4.481 4.350 0.015 0.000 0.298 174 T C -0.092 174.750 174.700 0.237 0.000 0.962 174 T CA -0.312 61.896 62.100 0.181 0.000 0.972 174 T CB 0.575 69.494 68.868 0.085 0.000 0.928 174 T HN 0.490 nan 8.240 nan 0.000 0.474 175 E N 2.958 123.287 120.200 0.214 0.000 2.558 175 E HA 0.030 4.389 4.350 0.015 0.000 0.255 175 E C 0.366 176.866 176.600 -0.166 0.000 0.968 175 E CA -0.075 56.146 56.400 -0.298 0.000 0.939 175 E CB 0.410 29.959 29.700 -0.252 0.000 0.921 175 E HN 0.365 nan 8.360 nan 0.000 0.477 176 V N 3.955 123.743 119.914 -0.209 0.000 3.085 176 V HA 0.179 4.308 4.120 0.015 0.000 0.245 176 V C 0.557 176.587 176.094 -0.107 0.000 1.114 176 V CA 0.749 62.998 62.300 -0.085 0.000 1.108 176 V CB -0.020 31.799 31.823 -0.006 0.000 0.798 176 V HN 0.815 nan 8.190 nan 0.000 0.471 177 E N -0.125 119.972 120.200 -0.171 0.000 2.388 177 E HA 0.487 4.847 4.350 0.015 0.000 0.281 177 E C -1.332 175.178 176.600 -0.149 0.000 1.046 177 E CA -0.728 55.597 56.400 -0.125 0.000 0.825 177 E CB 2.153 31.799 29.700 -0.091 0.000 1.243 177 E HN 0.383 nan 8.360 nan 0.000 0.438 178 R N 0.221 120.668 120.500 -0.089 0.000 2.764 178 R HA 0.802 5.152 4.340 0.015 0.000 0.270 178 R C -1.444 174.839 176.300 -0.029 0.000 1.014 178 R CA -0.762 55.303 56.100 -0.058 0.000 0.904 178 R CB 1.657 31.934 30.300 -0.038 0.000 1.236 178 R HN 0.244 nan 8.270 nan 0.000 0.466 179 V N -1.858 118.049 119.914 -0.012 0.000 3.012 179 V HA 0.526 4.655 4.120 0.015 0.000 0.307 179 V C -1.200 174.902 176.094 0.013 0.000 1.166 179 V CA -0.933 61.364 62.300 -0.004 0.000 0.974 179 V CB 1.703 33.517 31.823 -0.014 0.000 1.040 179 V HN 0.962 nan 8.190 nan 0.000 0.428 180 Q N 1.669 121.484 119.800 0.023 0.000 2.333 180 Q HA 0.570 4.919 4.340 0.015 0.000 0.267 180 Q C -1.375 174.659 176.000 0.056 0.000 1.012 180 Q CA -0.559 55.270 55.803 0.043 0.000 0.824 180 Q CB 2.085 30.849 28.738 0.043 0.000 1.290 180 Q HN 0.970 nan 8.270 nan 0.000 0.449 181 C N 4.178 123.532 119.300 0.090 0.000 2.627 181 C HA 0.212 4.681 4.460 0.015 0.000 0.369 181 C C 0.127 175.258 174.990 0.236 0.000 1.246 181 C CA -0.444 58.663 59.018 0.148 0.000 1.663 181 C CB -0.164 27.654 27.740 0.131 0.000 1.778 181 C HN 0.709 nan 8.230 nan 0.000 0.516 182 Q N 1.591 121.473 119.800 0.137 0.000 2.465 182 Q HA 0.136 4.485 4.340 0.015 0.000 0.237 182 Q C 0.872 176.933 176.000 0.102 0.000 1.288 182 Q CA 0.301 56.158 55.803 0.090 0.000 0.888 182 Q CB 0.457 29.224 28.738 0.049 0.000 1.570 182 Q HN 0.853 nan 8.270 nan 0.000 0.532 183 G N 2.272 111.132 108.800 0.100 0.000 2.935 183 G HA2 0.089 4.059 3.960 0.015 0.000 0.157 183 G HA3 0.089 4.059 3.960 0.015 0.000 0.157 183 G C 0.637 175.492 174.900 -0.076 0.000 1.712 183 G CA 0.857 46.010 45.100 0.089 0.000 1.071 183 G HN 0.636 nan 8.290 nan 0.000 0.539 184 Q N -1.145 118.548 119.800 -0.178 0.000 1.962 184 Q HA 0.360 4.710 4.340 0.015 0.000 0.204 184 Q C 2.364 178.290 176.000 -0.123 0.000 0.979 184 Q CA 1.420 57.160 55.803 -0.104 0.000 0.847 184 Q CB -1.060 27.643 28.738 -0.058 0.000 0.906 184 Q HN 0.536 nan 8.270 nan 0.000 0.458 185 S N -0.219 115.387 115.700 -0.156 0.000 2.502 185 S HA 0.472 4.951 4.470 0.015 0.000 0.251 185 S C 1.839 176.378 174.600 -0.101 0.000 1.254 185 S CA 0.008 58.146 58.200 -0.105 0.000 0.989 185 S CB 0.056 63.205 63.200 -0.086 0.000 1.015 185 S HN 0.885 nan 8.310 nan 0.000 0.529 186 A N 1.276 124.064 122.820 -0.054 0.000 1.872 186 A HA -0.098 4.232 4.320 0.015 0.000 0.214 186 A C 1.660 179.228 177.584 -0.026 0.000 1.187 186 A CA 1.521 53.541 52.037 -0.028 0.000 0.614 186 A CB -0.914 18.092 19.000 0.010 0.000 0.826 186 A HN 0.784 nan 8.150 nan 0.000 0.442 187 D N 0.780 121.170 120.400 -0.016 0.000 2.144 187 D HA -0.114 4.536 4.640 0.015 0.000 0.200 187 D C 0.195 176.404 176.300 -0.153 0.000 0.978 187 D CA 0.807 54.807 54.000 0.000 0.000 0.833 187 D CB -0.479 40.327 40.800 0.010 0.000 0.961 187 D HN 0.612 nan 8.370 nan 0.000 0.470 188 E N 1.308 121.278 120.200 -0.382 0.000 1.892 188 E HA 0.407 4.766 4.350 0.015 0.000 0.271 188 E C -0.418 175.746 176.600 -0.727 0.000 1.146 188 E CA -0.070 55.717 56.400 -1.021 0.000 1.096 188 E CB -0.152 28.718 29.700 -1.384 0.000 1.155 188 E HN 0.351 nan 8.360 nan 0.000 0.458 189 D N 1.205 121.436 120.400 -0.281 0.000 2.804 189 D HA 0.451 5.101 4.640 0.015 0.000 0.209 189 D C -0.607 175.749 176.300 0.094 0.000 1.314 189 D CA -0.634 53.349 54.000 -0.028 0.000 0.894 189 D CB 0.715 41.495 40.800 -0.034 0.000 1.615 189 D HN 0.438 nan 8.370 nan 0.000 0.571 190 C N 0.523 119.925 119.300 0.171 0.000 3.311 190 C HA 0.936 5.406 4.460 0.015 0.000 0.325 190 C C -1.941 173.102 174.990 0.088 0.000 1.352 190 C CA -0.886 58.213 59.018 0.135 0.000 1.308 190 C CB 0.756 28.591 27.740 0.159 0.000 1.619 190 C HN 1.514 nan 8.230 nan 0.000 0.469 191 L N 1.861 123.115 121.223 0.052 0.000 2.386 191 L HA 0.905 5.254 4.340 0.015 0.000 0.271 191 L C -1.171 175.709 176.870 0.017 0.000 0.993 191 L CA -0.758 54.117 54.840 0.058 0.000 0.819 191 L CB 1.587 43.711 42.059 0.109 0.000 1.294 191 L HN 0.891 nan 8.230 nan 0.000 0.414 192 L N 4.499 125.733 121.223 0.019 0.000 2.362 192 L HA 1.032 5.382 4.340 0.015 0.000 0.271 192 L C -0.358 176.554 176.870 0.070 0.000 1.002 192 L CA -0.816 54.024 54.840 0.000 0.000 0.818 192 L CB 1.664 43.684 42.059 -0.063 0.000 1.298 192 L HN 0.842 nan 8.230 nan 0.000 0.420 193 A N 2.406 125.314 122.820 0.147 0.000 2.556 193 A HA 0.861 5.190 4.320 0.015 0.000 0.294 193 A C -1.289 176.275 177.584 -0.034 0.000 1.091 193 A CA -0.717 51.326 52.037 0.010 0.000 0.704 193 A CB 2.318 21.332 19.000 0.024 0.000 1.300 193 A HN 0.798 nan 8.150 nan 0.000 0.406 194 R N 0.971 121.305 120.500 -0.277 0.000 2.476 194 R HA 0.689 5.039 4.340 0.015 0.000 0.305 194 R C -2.100 174.016 176.300 -0.306 0.000 0.965 194 R CA -0.313 55.717 56.100 -0.116 0.000 0.867 194 R CB 0.810 31.079 30.300 -0.050 0.000 1.176 194 R HN 0.527 nan 8.270 nan 0.000 0.447 195 F N 2.171 122.198 119.950 0.128 0.000 2.492 195 F HA 0.545 5.082 4.527 0.016 0.000 0.327 195 F C 0.508 176.374 175.800 0.109 0.000 1.079 195 F CA -0.902 57.154 58.000 0.094 0.000 0.967 195 F CB 1.815 40.840 39.000 0.042 0.000 1.169 195 F HN 0.345 nan 8.300 nan 0.000 0.472 196 R N 1.470 122.076 120.500 0.176 0.000 2.540 196 R HA 0.372 4.721 4.340 0.015 0.000 0.287 196 R C -0.954 175.320 176.300 -0.043 0.000 0.980 196 R CA -0.795 55.242 56.100 -0.104 0.000 0.966 196 R CB 0.993 31.241 30.300 -0.086 0.000 1.106 196 R HN 0.665 nan 8.270 nan 0.000 0.480 197 N N 4.718 123.346 118.700 -0.120 0.000 2.420 197 N HA 0.225 4.974 4.740 0.015 0.000 0.249 197 N C -2.370 173.108 175.510 -0.054 0.000 1.033 197 N CA -1.948 51.071 53.050 -0.052 0.000 0.944 197 N CB 1.111 39.573 38.487 -0.042 0.000 1.113 197 N HN 0.341 nan 8.380 nan 0.000 0.502 198 P HA 0.000 nan 4.420 nan 0.000 0.262 198 P C -0.361 176.929 177.300 -0.018 0.000 1.199 198 P CA 0.245 63.335 63.100 -0.017 0.000 0.763 198 P CB 0.529 32.227 31.700 -0.003 0.000 0.790 199 E N 0.000 120.189 120.200 -0.018 0.000 2.725 199 E HA 0.000 4.359 4.350 0.015 0.000 0.291 199 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 199 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440