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 3cxn_1_B DATA FIRST_RESID 25 DATA SEQUENCE NNAHVDNEFL ILQVNDAVFP IGSYTHSFGL ETYIQQKKVT NKESALEYLK DATA SEQUENCE ANLSSQFLYT EXLSLKLTYE SALQQDLKKI LGVEEVIXLS TSPXELRLAN DATA SEQUENCE QKLGNRFIKT LQAXNELDXG EFFNAYAQKT KDPTHATSYG VFAASLGIEL DATA SEQUENCE KKALRHYLYA QTSNXVINCV KSVPLSQNDG QKILLSLQSP FNQLIEKTLE DATA SEQUENCE LDESHLCTA 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.575 175.510 0.109 0.000 1.280 25 N CA 0.000 53.095 53.050 0.075 0.000 0.885 25 N CB 0.000 38.523 38.487 0.059 0.000 1.341 26 N N 1.128 119.841 118.700 0.021 0.000 2.279 26 N HA 0.314 5.082 4.740 0.047 0.000 0.226 26 N C 1.152 176.595 175.510 -0.112 0.000 1.126 26 N CA 0.324 53.314 53.050 -0.100 0.000 0.846 26 N CB 0.513 38.926 38.487 -0.124 0.000 1.050 26 N HN 0.263 nan 8.380 nan 0.000 0.502 27 A N 0.789 123.627 122.820 0.030 0.000 2.024 27 A HA -0.192 4.156 4.320 0.047 0.000 0.220 27 A C 1.647 179.260 177.584 0.049 0.000 1.164 27 A CA 1.242 53.305 52.037 0.042 0.000 0.643 27 A CB -0.688 18.357 19.000 0.075 0.000 0.806 27 A HN 0.534 nan 8.150 nan 0.000 0.451 28 H N -1.729 117.347 119.070 0.010 0.000 2.539 28 H HA 0.294 4.878 4.556 0.046 0.000 0.269 28 H C -0.162 175.179 175.328 0.023 0.000 0.980 28 H CA 0.334 56.391 56.048 0.014 0.000 1.152 28 H CB -0.907 28.860 29.762 0.008 0.000 1.407 28 H HN 0.158 nan 8.280 nan 0.000 0.564 29 V N 2.450 122.102 119.914 -0.437 0.000 2.465 29 V HA 0.113 4.261 4.120 0.047 0.000 0.279 29 V C -0.066 175.975 176.094 -0.088 0.000 1.045 29 V CA -0.589 61.541 62.300 -0.283 0.000 0.938 29 V CB 1.727 33.354 31.823 -0.328 0.000 0.986 29 V HN 0.243 nan 8.190 nan 0.000 0.467 30 D N 3.749 124.160 120.400 0.017 0.000 2.414 30 D HA 0.250 4.918 4.640 0.047 0.000 0.232 30 D C 0.784 177.121 176.300 0.061 0.000 1.070 30 D CA -0.442 53.607 54.000 0.081 0.000 0.839 30 D CB 1.163 42.115 40.800 0.253 0.000 1.079 30 D HN 0.372 nan 8.370 nan 0.000 0.521 31 N N 2.542 121.230 118.700 -0.020 0.000 2.364 31 N HA -0.133 4.635 4.740 0.047 0.000 0.183 31 N C 1.085 176.552 175.510 -0.071 0.000 1.022 31 N CA 0.722 53.739 53.050 -0.055 0.000 0.883 31 N CB 0.203 38.627 38.487 -0.105 0.000 0.965 31 N HN 0.642 nan 8.380 nan 0.000 0.438 32 E N -0.818 119.317 120.200 -0.108 0.000 2.204 32 E HA -0.080 4.298 4.350 0.047 0.000 0.194 32 E C 1.008 177.427 176.600 -0.302 0.000 0.989 32 E CA 0.690 56.950 56.400 -0.235 0.000 0.824 32 E CB -0.084 29.424 29.700 -0.319 0.000 0.756 32 E HN 0.366 nan 8.360 nan 0.000 0.477 33 F N 0.018 119.961 119.950 -0.012 0.000 2.317 33 F HA -0.001 4.550 4.527 0.039 0.000 0.293 33 F C 2.035 177.841 175.800 0.009 0.000 1.085 33 F CA 0.131 58.136 58.000 0.007 0.000 1.390 33 F CB -0.227 38.782 39.000 0.016 0.000 1.077 33 F HN -0.006 nan 8.300 nan 0.000 0.517 34 L N 0.345 121.672 121.223 0.173 0.000 2.083 34 L HA -0.142 4.226 4.340 0.047 0.000 0.209 34 L C 2.134 179.069 176.870 0.108 0.000 1.083 34 L CA 1.498 56.414 54.840 0.128 0.000 0.752 34 L CB -0.679 41.446 42.059 0.111 0.000 0.899 34 L HN 0.209 nan 8.230 nan 0.000 0.433 35 I N -1.371 119.228 120.570 0.049 0.000 2.361 35 I HA -0.300 3.898 4.170 0.047 0.000 0.251 35 I C 2.087 178.217 176.117 0.021 0.000 1.133 35 I CA 1.121 62.428 61.300 0.012 0.000 1.413 35 I CB 0.096 37.960 38.000 -0.227 0.000 1.073 35 I HN 0.301 nan 8.210 nan 0.000 0.424 36 L N -0.067 121.183 121.223 0.044 0.000 2.072 36 L HA -0.219 4.149 4.340 0.047 0.000 0.205 36 L C 2.575 179.524 176.870 0.131 0.000 1.079 36 L CA 1.214 56.140 54.840 0.143 0.000 0.752 36 L CB -0.712 41.448 42.059 0.169 0.000 0.906 36 L HN 0.336 nan 8.230 nan 0.000 0.436 37 Q N 0.363 120.223 119.800 0.100 0.000 2.084 37 Q HA -0.189 4.179 4.340 0.047 0.000 0.202 37 Q C 2.191 178.109 176.000 -0.136 0.000 0.978 37 Q CA 2.354 58.194 55.803 0.063 0.000 0.844 37 Q CB 0.033 28.822 28.738 0.085 0.000 0.898 37 Q HN 0.516 nan 8.270 nan 0.000 0.426 38 V N -1.660 118.051 119.914 -0.339 0.000 3.041 38 V HA 0.000 4.148 4.120 0.047 0.000 0.260 38 V C 1.217 177.171 176.094 -0.233 0.000 1.105 38 V CA 1.445 63.187 62.300 -0.930 0.000 1.125 38 V CB -0.327 31.017 31.823 -0.798 0.000 0.730 38 V HN 0.290 nan 8.190 nan 0.000 0.479 39 N N 0.591 119.341 118.700 0.083 0.000 2.280 39 N HA 0.072 4.840 4.740 0.047 0.000 0.192 39 N C 0.356 176.027 175.510 0.268 0.000 1.109 39 N CA 0.237 53.438 53.050 0.253 0.000 0.855 39 N CB 0.022 38.683 38.487 0.290 0.000 0.974 39 N HN 0.575 nan 8.380 nan 0.000 0.482 40 D N 0.562 121.092 120.400 0.217 0.000 2.414 40 D HA 0.122 4.790 4.640 0.047 0.000 0.242 40 D C 0.986 177.419 176.300 0.221 0.000 1.129 40 D CA -0.108 54.020 54.000 0.213 0.000 0.885 40 D CB 1.455 42.371 40.800 0.194 0.000 1.198 40 D HN 0.108 nan 8.370 nan 0.000 0.437 41 A N 3.155 126.059 122.820 0.140 0.000 2.076 41 A HA -0.144 4.204 4.320 0.047 0.000 0.220 41 A C 2.080 179.702 177.584 0.064 0.000 1.160 41 A CA 1.791 53.855 52.037 0.044 0.000 0.653 41 A CB -0.605 18.391 19.000 -0.008 0.000 0.801 41 A HN 0.600 nan 8.150 nan 0.000 0.455 42 V N -4.456 115.527 119.914 0.114 0.000 3.461 42 V HA 0.191 4.339 4.120 0.047 0.000 0.267 42 V C 1.001 177.188 176.094 0.156 0.000 1.186 42 V CA -0.107 62.254 62.300 0.102 0.000 1.154 42 V CB -1.392 30.483 31.823 0.087 0.000 0.802 42 V HN 0.298 nan 8.190 nan 0.000 0.474 43 F N 5.248 125.234 119.950 0.060 0.000 2.571 43 F HA 0.341 4.884 4.527 0.026 0.000 0.390 43 F C -1.563 174.264 175.800 0.044 0.000 1.043 43 F CA -2.809 55.231 58.000 0.067 0.000 1.164 43 F CB 0.531 39.607 39.000 0.127 0.000 1.049 43 F HN 0.136 nan 8.300 nan 0.000 0.552 44 P HA 0.079 nan 4.420 nan 0.000 0.230 44 P C 0.411 177.583 177.300 -0.214 0.000 1.791 44 P CA 0.423 63.393 63.100 -0.217 0.000 1.020 44 P CB -0.609 30.969 31.700 -0.203 0.000 1.977 45 I N -2.673 117.837 120.570 -0.100 0.000 4.154 45 I HA 0.498 4.696 4.170 0.047 0.000 0.334 45 I C 0.546 176.670 176.117 0.013 0.000 1.371 45 I CA -0.339 60.943 61.300 -0.031 0.000 1.110 45 I CB 0.356 38.405 38.000 0.081 0.000 1.085 45 I HN 0.233 nan 8.210 nan 0.000 0.398 46 G N 1.389 110.188 108.800 -0.003 0.000 2.661 46 G HA2 -0.139 3.849 3.960 0.047 0.000 0.685 46 G HA3 -0.139 3.849 3.960 0.047 0.000 0.685 46 G C -0.649 174.246 174.900 -0.008 0.000 1.298 46 G CA -0.338 44.763 45.100 0.002 0.000 0.855 46 G HN 0.274 nan 8.290 nan 0.000 0.560 47 S N 0.289 115.982 115.700 -0.012 0.000 2.580 47 S HA 0.569 5.067 4.470 0.047 0.000 0.274 47 S C 0.150 174.795 174.600 0.075 0.000 1.329 47 S CA -0.458 57.710 58.200 -0.053 0.000 1.036 47 S CB 0.449 63.634 63.200 -0.024 0.000 0.919 47 S HN 0.510 nan 8.310 nan 0.000 0.515 48 Y N 1.519 121.826 120.300 0.012 0.000 2.511 48 Y HA 0.105 4.703 4.550 0.080 0.000 0.347 48 Y C 2.112 177.944 175.900 -0.114 0.000 1.257 48 Y CA -0.752 57.313 58.100 -0.059 0.000 1.469 48 Y CB -0.268 38.166 38.460 -0.045 0.000 1.353 48 Y HN 0.754 nan 8.280 nan 0.000 0.617 49 T N -3.338 111.168 114.554 -0.081 0.000 3.145 49 T HA 0.053 4.431 4.350 0.047 0.000 0.255 49 T C 0.929 175.643 174.700 0.024 0.000 1.039 49 T CA -0.017 62.078 62.100 -0.007 0.000 0.928 49 T CB -0.423 68.447 68.868 0.004 0.000 1.029 49 T HN 0.600 nan 8.240 nan 0.000 0.554 50 H N 2.198 121.388 119.070 0.200 0.000 2.456 50 H HA -0.039 4.541 4.556 0.039 0.000 0.296 50 H C 2.667 178.109 175.328 0.190 0.000 1.079 50 H CA 1.525 57.672 56.048 0.165 0.000 1.322 50 H CB -0.397 29.412 29.762 0.078 0.000 1.388 50 H HN 0.668 nan 8.280 nan 0.000 0.538 51 S N 0.382 116.236 115.700 0.255 0.000 2.419 51 S HA -0.166 4.332 4.470 0.047 0.000 0.233 51 S C 2.077 176.793 174.600 0.193 0.000 1.016 51 S CA 0.511 58.822 58.200 0.185 0.000 0.974 51 S CB -0.854 62.416 63.200 0.117 0.000 0.786 51 S HN 0.298 nan 8.310 nan 0.000 0.492 52 F N 2.957 122.971 119.950 0.107 0.000 2.043 52 F HA -0.008 4.545 4.527 0.043 0.000 0.297 52 F C 2.588 178.470 175.800 0.136 0.000 1.121 52 F CA 1.760 59.821 58.000 0.101 0.000 1.199 52 F CB -0.921 38.133 39.000 0.090 0.000 0.968 52 F HN 0.346 nan 8.300 nan 0.000 0.478 53 G N -0.334 108.753 108.800 0.478 0.000 2.422 53 G HA2 -0.257 3.731 3.960 0.047 0.000 0.218 53 G HA3 -0.257 3.731 3.960 0.047 0.000 0.218 53 G C 1.471 176.610 174.900 0.400 0.000 1.140 53 G CA 0.853 46.214 45.100 0.434 0.000 0.775 53 G HN 0.421 nan 8.290 nan 0.000 0.545 54 L N 0.485 121.878 121.223 0.283 0.000 2.156 54 L HA 0.167 4.535 4.340 0.047 0.000 0.208 54 L C 2.422 179.336 176.870 0.074 0.000 1.095 54 L CA 2.105 57.004 54.840 0.098 0.000 0.770 54 L CB -0.398 41.678 42.059 0.029 0.000 0.914 54 L HN 0.380 nan 8.230 nan 0.000 0.439 55 E N -1.062 119.174 120.200 0.061 0.000 2.097 55 E HA -0.308 4.070 4.350 0.047 0.000 0.196 55 E C 2.035 178.634 176.600 -0.003 0.000 1.000 55 E CA 1.812 58.206 56.400 -0.009 0.000 0.804 55 E CB -0.171 29.477 29.700 -0.086 0.000 0.740 55 E HN 0.587 nan 8.360 nan 0.000 0.454 56 T N -1.197 113.376 114.554 0.033 0.000 2.857 56 T HA -0.135 4.243 4.350 0.047 0.000 0.266 56 T C 1.380 176.030 174.700 -0.084 0.000 1.048 56 T CA 1.158 63.233 62.100 -0.041 0.000 1.139 56 T CB -0.309 68.513 68.868 -0.077 0.000 0.874 56 T HN 0.300 nan 8.240 nan 0.000 0.455 57 Y N 0.627 120.865 120.300 -0.103 0.000 2.352 57 Y HA 0.133 4.712 4.550 0.049 0.000 0.292 57 Y C 2.083 177.896 175.900 -0.145 0.000 1.136 57 Y CA 0.817 58.828 58.100 -0.149 0.000 1.227 57 Y CB -0.231 38.032 38.460 -0.329 0.000 0.991 57 Y HN 0.291 nan 8.280 nan 0.000 0.545 58 I N -0.913 119.658 120.570 0.002 0.000 2.339 58 I HA -0.226 3.972 4.170 0.047 0.000 0.245 58 I C 2.216 178.315 176.117 -0.029 0.000 1.096 58 I CA 0.887 62.170 61.300 -0.028 0.000 1.408 58 I CB -0.376 37.598 38.000 -0.043 0.000 1.092 58 I HN 0.113 nan 8.210 nan 0.000 0.423 59 Q N 0.527 120.306 119.800 -0.035 0.000 2.135 59 Q HA -0.238 4.130 4.340 0.047 0.000 0.204 59 Q C 1.412 177.387 176.000 -0.041 0.000 0.981 59 Q CA 1.335 57.115 55.803 -0.038 0.000 0.856 59 Q CB -0.035 28.677 28.738 -0.043 0.000 0.902 59 Q HN 0.548 nan 8.270 nan 0.000 0.425 60 Q N -0.073 119.695 119.800 -0.055 0.000 2.212 60 Q HA 0.038 4.406 4.340 0.047 0.000 0.213 60 Q C -0.488 175.486 176.000 -0.044 0.000 0.874 60 Q CA -0.090 55.677 55.803 -0.060 0.000 0.965 60 Q CB 0.650 29.331 28.738 -0.095 0.000 1.074 60 Q HN 0.168 nan 8.270 nan 0.000 0.473 61 K N -1.390 118.994 120.400 -0.027 0.000 3.407 61 K HA -0.261 4.087 4.320 0.047 0.000 0.312 61 K C 0.915 177.517 176.600 0.003 0.000 1.302 61 K CA 1.334 57.614 56.287 -0.013 0.000 0.931 61 K CB -1.248 31.244 32.500 -0.013 0.000 1.257 61 K HN 0.135 nan 8.250 nan 0.000 0.454 62 K N 1.638 122.048 120.400 0.017 0.000 2.044 62 K HA 0.046 4.394 4.320 0.047 0.000 0.204 62 K C 0.538 177.178 176.600 0.067 0.000 1.049 62 K CA 1.180 57.507 56.287 0.067 0.000 0.945 62 K CB 0.498 33.083 32.500 0.141 0.000 0.724 62 K HN 0.099 nan 8.250 nan 0.000 0.440 63 V N 2.162 122.095 119.914 0.033 0.000 2.318 63 V HA 0.194 4.342 4.120 0.047 0.000 0.271 63 V C 0.514 176.595 176.094 -0.021 0.000 1.030 63 V CA 0.238 62.526 62.300 -0.021 0.000 0.844 63 V CB 0.943 32.680 31.823 -0.143 0.000 1.015 63 V HN 0.568 nan 8.190 nan 0.000 0.460 64 T N 0.011 114.560 114.554 -0.007 0.000 2.986 64 T HA 0.243 4.621 4.350 0.047 0.000 0.264 64 T C 0.371 175.068 174.700 -0.006 0.000 0.964 64 T CA 0.131 62.226 62.100 -0.007 0.000 0.895 64 T CB 0.239 69.106 68.868 -0.001 0.000 1.163 64 T HN 0.644 nan 8.240 nan 0.000 0.517 65 N N 0.870 119.568 118.700 -0.004 0.000 3.308 65 N HA 0.228 4.996 4.740 0.047 0.000 0.276 65 N C 0.487 175.997 175.510 -0.000 0.000 1.533 65 N CA -0.473 52.576 53.050 -0.002 0.000 0.878 65 N CB 1.332 39.819 38.487 0.000 0.000 1.566 65 N HN 0.142 nan 8.380 nan 0.000 0.546 66 K N -0.457 119.942 120.400 -0.001 0.000 2.097 66 K HA -0.012 4.336 4.320 0.047 0.000 0.205 66 K C 0.696 177.297 176.600 0.000 0.000 1.050 66 K CA 1.597 57.882 56.287 -0.002 0.000 0.938 66 K CB -0.142 32.355 32.500 -0.005 0.000 0.718 66 K HN 0.445 nan 8.250 nan 0.000 0.442 67 E N 1.453 121.653 120.200 0.002 0.000 2.047 67 E HA -0.145 4.233 4.350 0.047 0.000 0.191 67 E C 2.234 178.842 176.600 0.014 0.000 0.987 67 E CA 1.920 58.322 56.400 0.003 0.000 0.799 67 E CB -0.130 29.572 29.700 0.003 0.000 0.752 67 E HN 0.569 nan 8.360 nan 0.000 0.449 68 S N 0.380 116.093 115.700 0.021 0.000 2.406 68 S HA 0.011 4.509 4.470 0.047 0.000 0.228 68 S C 2.190 176.824 174.600 0.057 0.000 1.020 68 S CA 0.709 58.932 58.200 0.039 0.000 0.965 68 S CB -0.230 62.992 63.200 0.037 0.000 0.798 68 S HN 0.264 nan 8.310 nan 0.000 0.488 69 A N 2.107 124.950 122.820 0.038 0.000 1.877 69 A HA 0.078 4.426 4.320 0.047 0.000 0.216 69 A C 2.214 179.843 177.584 0.076 0.000 1.186 69 A CA 1.537 53.611 52.037 0.062 0.000 0.620 69 A CB -0.940 18.076 19.000 0.026 0.000 0.822 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 L N 0.208 121.445 121.223 0.024 0.000 2.012 70 L HA -0.186 4.183 4.340 0.047 0.000 0.210 70 L C 2.318 179.180 176.870 -0.014 0.000 1.073 70 L CA 2.768 57.601 54.840 -0.012 0.000 0.748 70 L CB -0.651 41.391 42.059 -0.029 0.000 0.891 70 L HN 0.625 nan 8.230 nan 0.000 0.431 71 E N -1.614 118.595 120.200 0.014 0.000 2.058 71 E HA -0.331 4.047 4.350 0.047 0.000 0.194 71 E C 2.273 178.883 176.600 0.017 0.000 0.997 71 E CA 1.764 58.175 56.400 0.017 0.000 0.801 71 E CB -0.472 29.254 29.700 0.042 0.000 0.746 71 E HN 0.659 nan 8.360 nan 0.000 0.450 72 Y N 1.091 121.343 120.300 -0.081 0.000 2.181 72 Y HA -0.182 4.394 4.550 0.043 0.000 0.288 72 Y C 1.923 177.724 175.900 -0.164 0.000 1.146 72 Y CA 1.659 59.666 58.100 -0.156 0.000 1.164 72 Y CB -0.294 38.030 38.460 -0.227 0.000 0.982 72 Y HN 0.023 nan 8.280 nan 0.000 0.515 73 L N 0.245 121.315 121.223 -0.255 0.000 2.056 73 L HA -0.209 4.159 4.340 0.047 0.000 0.207 73 L C 2.500 179.194 176.870 -0.294 0.000 1.078 73 L CA 1.719 56.340 54.840 -0.364 0.000 0.749 73 L CB -0.537 41.425 42.059 -0.161 0.000 0.901 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 K N 0.045 120.337 120.400 -0.180 0.000 2.057 74 K HA -0.156 4.192 4.320 0.047 0.000 0.207 74 K C 2.249 178.780 176.600 -0.116 0.000 1.049 74 K CA 1.406 57.618 56.287 -0.124 0.000 0.931 74 K CB -0.292 32.158 32.500 -0.083 0.000 0.714 74 K HN 0.293 nan 8.250 nan 0.000 0.440 75 A N 1.851 124.587 122.820 -0.139 0.000 1.902 75 A HA -0.218 4.130 4.320 0.047 0.000 0.217 75 A C 1.988 179.491 177.584 -0.135 0.000 1.181 75 A CA 1.671 53.647 52.037 -0.102 0.000 0.623 75 A CB -0.700 18.256 19.000 -0.073 0.000 0.818 75 A HN 0.390 nan 8.150 nan 0.000 0.443 76 N N -0.026 118.486 118.700 -0.312 0.000 2.142 76 N HA -0.097 4.671 4.740 0.047 0.000 0.186 76 N C 1.798 177.245 175.510 -0.106 0.000 1.023 76 N CA 1.300 54.175 53.050 -0.292 0.000 0.852 76 N CB -0.166 37.951 38.487 -0.617 0.000 0.998 76 N HN 0.490 nan 8.380 nan 0.000 0.424 77 L N 0.758 121.898 121.223 -0.137 0.000 2.083 77 L HA -0.120 4.248 4.340 0.047 0.000 0.209 77 L C 2.260 179.215 176.870 0.141 0.000 1.083 77 L CA 1.391 56.238 54.840 0.012 0.000 0.752 77 L CB -0.314 41.722 42.059 -0.038 0.000 0.899 77 L HN 0.298 nan 8.230 nan 0.000 0.433 78 S N -2.335 113.408 115.700 0.072 0.000 2.575 78 S HA 0.060 4.558 4.470 0.047 0.000 0.215 78 S C 1.256 175.969 174.600 0.188 0.000 0.966 78 S CA 0.119 58.380 58.200 0.102 0.000 0.911 78 S CB 0.117 63.356 63.200 0.065 0.000 0.780 78 S HN 0.478 nan 8.310 nan 0.000 0.514 79 S N 1.439 117.245 115.700 0.178 0.000 3.446 79 S HA 0.257 4.755 4.470 0.047 0.000 0.177 79 S C 1.610 176.373 174.600 0.271 0.000 0.834 79 S CA 0.080 58.412 58.200 0.220 0.000 1.201 79 S CB -0.618 62.647 63.200 0.108 0.000 0.765 79 S HN 0.269 nan 8.310 nan 0.000 0.761 80 Q N -0.165 119.747 119.800 0.188 0.000 2.124 80 Q HA -0.046 4.322 4.340 0.047 0.000 0.202 80 Q C 1.947 178.058 176.000 0.184 0.000 0.977 80 Q CA 1.584 57.495 55.803 0.180 0.000 0.850 80 Q CB -0.411 28.417 28.738 0.149 0.000 0.901 80 Q HN 0.622 nan 8.270 nan 0.000 0.429 81 F N 0.240 120.223 119.950 0.055 0.000 2.171 81 F HA -0.205 4.350 4.527 0.047 0.000 0.300 81 F C 1.653 177.461 175.800 0.013 0.000 1.090 81 F CA 1.099 59.114 58.000 0.026 0.000 1.293 81 F CB -0.131 38.838 39.000 -0.050 0.000 1.013 81 F HN 0.235 nan 8.300 nan 0.000 0.486 82 L N -0.545 120.680 121.223 0.003 0.000 2.034 82 L HA -0.117 4.251 4.340 0.047 0.000 0.203 82 L C 1.807 178.532 176.870 -0.242 0.000 1.074 82 L CA 1.923 56.657 54.840 -0.178 0.000 0.748 82 L CB -1.414 40.542 42.059 -0.171 0.000 0.905 82 L HN 0.153 nan 8.230 nan 0.000 0.439 83 Y N -0.809 119.463 120.300 -0.047 0.000 2.561 83 Y HA -0.024 4.554 4.550 0.047 0.000 0.291 83 Y C 2.051 177.930 175.900 -0.035 0.000 1.141 83 Y CA 1.202 59.286 58.100 -0.026 0.000 1.303 83 Y CB -0.222 38.246 38.460 0.013 0.000 1.015 83 Y HN 0.236 nan 8.280 nan 0.000 0.547 84 T N -1.687 112.902 114.554 0.058 0.000 3.286 84 T HA 0.031 4.409 4.350 0.047 0.000 0.237 84 T C 0.648 175.282 174.700 -0.111 0.000 0.969 84 T CA -0.201 61.900 62.100 0.001 0.000 1.298 84 T CB 0.061 68.950 68.868 0.034 0.000 1.053 84 T HN 0.049 nan 8.240 nan 0.000 0.402 88 S N 0.363 115.984 115.700 -0.132 0.000 2.382 88 S HA -0.176 4.322 4.470 0.047 0.000 0.228 88 S C 1.906 176.440 174.600 -0.110 0.000 1.027 88 S CA 1.641 59.784 58.200 -0.094 0.000 0.991 88 S CB -0.864 62.286 63.200 -0.083 0.000 0.823 88 S HN 0.503 nan 8.310 nan 0.000 0.469 89 L N 1.197 122.303 121.223 -0.195 0.000 2.017 89 L HA -0.100 4.268 4.340 0.047 0.000 0.208 89 L C 2.916 179.740 176.870 -0.076 0.000 1.073 89 L CA 1.897 56.625 54.840 -0.186 0.000 0.745 89 L CB -0.433 41.393 42.059 -0.387 0.000 0.894 89 L HN 0.302 nan 8.230 nan 0.000 0.432 90 K N 0.245 120.580 120.400 -0.108 0.000 2.057 90 K HA -0.188 4.160 4.320 0.047 0.000 0.207 90 K C 2.056 178.663 176.600 0.012 0.000 1.049 90 K CA 1.677 57.922 56.287 -0.070 0.000 0.931 90 K CB -0.290 32.144 32.500 -0.110 0.000 0.714 90 K HN 0.411 nan 8.250 nan 0.000 0.440 91 L N 0.794 122.012 121.223 -0.008 0.000 2.056 91 L HA -0.157 4.211 4.340 0.047 0.000 0.207 91 L C 2.644 179.530 176.870 0.027 0.000 1.078 91 L CA 1.925 56.773 54.840 0.013 0.000 0.749 91 L CB -0.867 41.194 42.059 0.004 0.000 0.901 91 L HN 0.354 nan 8.230 nan 0.000 0.433 92 T N -3.713 110.852 114.554 0.019 0.000 2.985 92 T HA -0.226 4.152 4.350 0.047 0.000 0.266 92 T C 1.797 176.512 174.700 0.026 0.000 1.076 92 T CA 0.675 62.778 62.100 0.005 0.000 1.135 92 T CB -0.581 68.264 68.868 -0.039 0.000 0.890 92 T HN 0.331 nan 8.240 nan 0.000 0.480 93 Y N 2.183 122.446 120.300 -0.063 0.000 2.097 93 Y HA -0.119 4.459 4.550 0.046 0.000 0.282 93 Y C 2.480 178.334 175.900 -0.076 0.000 1.152 93 Y CA 1.991 60.051 58.100 -0.066 0.000 1.136 93 Y CB -0.214 38.206 38.460 -0.067 0.000 0.975 93 Y HN 0.266 nan 8.280 nan 0.000 0.498 94 E N -0.694 119.620 120.200 0.189 0.000 2.077 94 E HA -0.181 4.197 4.350 0.047 0.000 0.193 94 E C 2.333 178.905 176.600 -0.047 0.000 0.989 94 E CA 1.389 57.840 56.400 0.085 0.000 0.800 94 E CB -0.195 29.555 29.700 0.083 0.000 0.746 94 E HN 0.360 nan 8.360 nan 0.000 0.452 95 S N 0.475 116.151 115.700 -0.039 0.000 2.383 95 S HA -0.129 4.369 4.470 0.047 0.000 0.227 95 S C 2.044 176.536 174.600 -0.179 0.000 1.026 95 S CA 0.857 59.017 58.200 -0.067 0.000 0.981 95 S CB -0.097 63.101 63.200 -0.003 0.000 0.818 95 S HN 0.371 nan 8.310 nan 0.000 0.472 96 A N 1.504 124.199 122.820 -0.208 0.000 1.933 96 A HA 0.012 4.360 4.320 0.047 0.000 0.218 96 A C 2.032 179.266 177.584 -0.583 0.000 1.175 96 A CA 1.029 52.813 52.037 -0.421 0.000 0.628 96 A CB -0.688 18.205 19.000 -0.178 0.000 0.814 96 A HN 0.466 nan 8.150 nan 0.000 0.444 97 L N -0.669 120.304 121.223 -0.417 0.000 2.127 97 L HA -0.196 4.172 4.340 0.047 0.000 0.211 97 L C 2.218 178.908 176.870 -0.299 0.000 1.089 97 L CA 0.986 55.617 54.840 -0.348 0.000 0.757 97 L CB -0.425 41.475 42.059 -0.265 0.000 0.899 97 L HN 0.415 nan 8.230 nan 0.000 0.434 98 Q N -0.197 119.436 119.800 -0.279 0.000 2.403 98 Q HA -0.012 4.356 4.340 0.047 0.000 0.203 98 Q C 0.324 176.157 176.000 -0.278 0.000 0.932 98 Q CA 0.093 55.768 55.803 -0.214 0.000 0.945 98 Q CB 0.325 28.985 28.738 -0.129 0.000 1.045 98 Q HN 0.489 nan 8.270 nan 0.000 0.511 99 Q N 0.920 120.386 119.800 -0.557 0.000 2.475 99 Q HA -0.177 4.191 4.340 0.047 0.000 0.280 99 Q C -0.568 175.323 176.000 -0.183 0.000 1.234 99 Q CA 0.644 55.987 55.803 -0.767 0.000 0.873 99 Q CB -1.146 27.377 28.738 -0.360 0.000 1.256 99 Q HN 0.186 nan 8.270 nan 0.000 0.475 100 D N 0.452 120.789 120.400 -0.105 0.000 2.518 100 D HA 0.133 4.801 4.640 0.047 0.000 0.230 100 D C 0.529 176.970 176.300 0.235 0.000 1.138 100 D CA -0.303 53.746 54.000 0.082 0.000 0.964 100 D CB 0.712 41.520 40.800 0.013 0.000 1.011 100 D HN 0.202 nan 8.370 nan 0.000 0.517 101 L N 4.027 125.473 121.223 0.372 0.000 2.083 101 L HA -0.061 4.307 4.340 0.047 0.000 0.209 101 L C 2.124 179.082 176.870 0.147 0.000 1.083 101 L CA 1.768 56.776 54.840 0.281 0.000 0.752 101 L CB -0.392 41.742 42.059 0.126 0.000 0.899 101 L HN 0.243 nan 8.230 nan 0.000 0.433 102 K N -0.485 119.981 120.400 0.109 0.000 2.063 102 K HA -0.223 4.125 4.320 0.047 0.000 0.208 102 K C 2.116 178.755 176.600 0.065 0.000 1.048 102 K CA 1.683 58.012 56.287 0.069 0.000 0.928 102 K CB -0.058 32.473 32.500 0.051 0.000 0.713 102 K HN 0.317 nan 8.250 nan 0.000 0.442 103 K N 0.304 120.745 120.400 0.068 0.000 2.097 103 K HA -0.090 4.258 4.320 0.047 0.000 0.205 103 K C 2.147 178.783 176.600 0.061 0.000 1.050 103 K CA 1.432 57.750 56.287 0.052 0.000 0.938 103 K CB -0.131 32.392 32.500 0.039 0.000 0.718 103 K HN 0.219 nan 8.250 nan 0.000 0.442 104 I N 1.343 121.965 120.570 0.087 0.000 2.179 104 I HA -0.308 3.890 4.170 0.047 0.000 0.242 104 I C 2.200 178.378 176.117 0.101 0.000 1.088 104 I CA 1.326 62.679 61.300 0.087 0.000 1.357 104 I CB -0.292 37.771 38.000 0.104 0.000 1.051 104 I HN 0.103 nan 8.210 nan 0.000 0.409 105 L N 0.253 121.539 121.223 0.105 0.000 2.141 105 L HA -0.110 4.258 4.340 0.047 0.000 0.209 105 L C 2.665 179.569 176.870 0.056 0.000 1.094 105 L CA 1.342 56.232 54.840 0.083 0.000 0.763 105 L CB -1.164 40.929 42.059 0.057 0.000 0.908 105 L HN 0.325 nan 8.230 nan 0.000 0.437 106 G N -0.220 108.609 108.800 0.049 0.000 2.418 106 G HA2 -0.185 3.803 3.960 0.047 0.000 0.217 106 G HA3 -0.185 3.803 3.960 0.047 0.000 0.217 106 G C 1.613 176.533 174.900 0.034 0.000 1.158 106 G CA 0.828 45.949 45.100 0.035 0.000 0.771 106 G HN 0.166 nan 8.290 nan 0.000 0.545 107 V N 0.813 120.750 119.914 0.038 0.000 2.295 107 V HA -0.193 3.956 4.120 0.047 0.000 0.246 107 V C 2.701 178.816 176.094 0.036 0.000 1.049 107 V CA 2.279 64.599 62.300 0.033 0.000 1.024 107 V CB -0.519 31.322 31.823 0.029 0.000 0.648 107 V HN 0.481 nan 8.190 nan 0.000 0.447 108 E N -0.372 119.859 120.200 0.051 0.000 2.153 108 E HA -0.275 4.103 4.350 0.047 0.000 0.194 108 E C 2.236 178.858 176.600 0.037 0.000 0.988 108 E CA 1.336 57.768 56.400 0.054 0.000 0.811 108 E CB -0.093 29.657 29.700 0.084 0.000 0.746 108 E HN 0.711 nan 8.360 nan 0.000 0.466 109 E N 0.694 120.913 120.200 0.032 0.000 2.051 109 E HA -0.174 4.204 4.350 0.047 0.000 0.192 109 E C 2.140 178.751 176.600 0.019 0.000 0.991 109 E CA 1.076 57.489 56.400 0.022 0.000 0.799 109 E CB 0.157 29.869 29.700 0.020 0.000 0.748 109 E HN 0.025 nan 8.360 nan 0.000 0.449 110 V N 1.557 121.483 119.914 0.020 0.000 2.287 110 V HA -0.233 3.915 4.120 0.047 0.000 0.248 110 V C 1.827 177.932 176.094 0.019 0.000 1.053 110 V CA 1.335 63.646 62.300 0.018 0.000 1.027 110 V CB -0.389 31.446 31.823 0.019 0.000 0.646 110 V HN 0.239 nan 8.190 nan 0.000 0.447 114 S N -1.129 114.577 115.700 0.010 0.000 2.526 114 S HA 0.161 4.659 4.470 0.047 0.000 0.220 114 S C 0.728 175.334 174.600 0.010 0.000 1.017 114 S CA 0.042 58.249 58.200 0.012 0.000 0.930 114 S CB 0.813 64.023 63.200 0.017 0.000 0.856 114 S HN 0.173 nan 8.310 nan 0.000 0.497 115 T N 2.831 117.386 114.554 0.003 0.000 2.817 115 T HA 0.529 4.907 4.350 0.047 0.000 0.293 115 T C -0.224 174.464 174.700 -0.020 0.000 0.964 115 T CA 0.095 62.189 62.100 -0.010 0.000 1.085 115 T CB 1.100 69.955 68.868 -0.021 0.000 0.921 115 T HN -0.003 nan 8.240 nan 0.000 0.502 116 S N 3.441 119.126 115.700 -0.025 0.000 2.549 116 S HA 0.673 5.171 4.470 0.047 0.000 0.280 116 S C -2.199 172.365 174.600 -0.059 0.000 1.109 116 S CA -1.052 57.134 58.200 -0.023 0.000 0.905 116 S CB 1.761 64.968 63.200 0.012 0.000 1.081 116 S HN 0.622 nan 8.310 nan 0.000 0.477 120 L N 1.710 122.737 121.223 -0.326 0.000 2.072 120 L HA 0.159 4.527 4.340 0.047 0.000 0.205 120 L C 2.240 178.985 176.870 -0.208 0.000 1.079 120 L CA 1.984 56.526 54.840 -0.497 0.000 0.752 120 L CB -0.214 41.309 42.059 -0.894 0.000 0.906 120 L HN 0.102 nan 8.230 nan 0.000 0.436 121 R N -0.592 119.824 120.500 -0.140 0.000 2.083 121 R HA -0.176 4.192 4.340 0.047 0.000 0.237 121 R C 2.286 178.566 176.300 -0.033 0.000 1.137 121 R CA 2.133 58.194 56.100 -0.065 0.000 0.951 121 R CB -0.430 29.846 30.300 -0.041 0.000 0.851 121 R HN 0.438 nan 8.270 nan 0.000 0.434 122 L N 0.008 121.217 121.223 -0.023 0.000 2.083 122 L HA -0.144 4.224 4.340 0.047 0.000 0.209 122 L C 2.708 179.584 176.870 0.011 0.000 1.083 122 L CA 1.269 56.110 54.840 0.002 0.000 0.752 122 L CB -0.557 41.510 42.059 0.013 0.000 0.899 122 L HN 0.343 nan 8.230 nan 0.000 0.433 123 A N 0.233 123.056 122.820 0.006 0.000 1.902 123 A HA -0.198 4.150 4.320 0.047 0.000 0.217 123 A C 2.035 179.636 177.584 0.028 0.000 1.181 123 A CA 1.818 53.871 52.037 0.027 0.000 0.623 123 A CB -0.502 18.521 19.000 0.039 0.000 0.818 123 A HN 0.418 nan 8.150 nan 0.000 0.443 124 N N -0.349 118.355 118.700 0.007 0.000 2.142 124 N HA -0.171 4.597 4.740 0.047 0.000 0.186 124 N C 1.861 177.401 175.510 0.050 0.000 1.023 124 N CA 1.521 54.588 53.050 0.028 0.000 0.852 124 N CB -0.493 37.998 38.487 0.008 0.000 0.998 124 N HN 0.761 nan 8.380 nan 0.000 0.424 125 Q N 0.979 120.800 119.800 0.036 0.000 2.119 125 Q HA -0.113 4.255 4.340 0.047 0.000 0.201 125 Q C 1.938 177.969 176.000 0.053 0.000 0.972 125 Q CA 1.317 57.146 55.803 0.043 0.000 0.847 125 Q CB 0.068 28.821 28.738 0.025 0.000 0.903 125 Q HN 0.258 nan 8.270 nan 0.000 0.433 126 K N 0.016 120.444 120.400 0.046 0.000 2.057 126 K HA -0.178 4.170 4.320 0.047 0.000 0.207 126 K C 2.137 178.778 176.600 0.068 0.000 1.049 126 K CA 1.099 57.415 56.287 0.048 0.000 0.931 126 K CB -0.162 32.362 32.500 0.040 0.000 0.714 126 K HN 0.213 nan 8.250 nan 0.000 0.440 127 L N 0.756 122.027 121.223 0.080 0.000 2.042 127 L HA -0.069 4.299 4.340 0.047 0.000 0.210 127 L C 2.144 179.101 176.870 0.145 0.000 1.076 127 L CA 2.298 57.198 54.840 0.100 0.000 0.749 127 L CB -0.953 41.170 42.059 0.108 0.000 0.893 127 L HN 0.327 nan 8.230 nan 0.000 0.432 128 G N -1.021 107.873 108.800 0.157 0.000 2.421 128 G HA2 -0.291 3.697 3.960 0.047 0.000 0.216 128 G HA3 -0.291 3.697 3.960 0.047 0.000 0.216 128 G C 1.493 176.535 174.900 0.236 0.000 1.171 128 G CA 0.704 45.937 45.100 0.222 0.000 0.775 128 G HN 0.419 nan 8.290 nan 0.000 0.543 129 N N 0.647 119.431 118.700 0.140 0.000 2.104 129 N HA -0.076 4.692 4.740 0.047 0.000 0.190 129 N C 2.364 177.942 175.510 0.114 0.000 1.024 129 N CA 0.808 53.918 53.050 0.101 0.000 0.853 129 N CB -0.267 38.248 38.487 0.048 0.000 1.008 129 N HN 0.334 nan 8.380 nan 0.000 0.424 130 R N -0.488 120.077 120.500 0.108 0.000 2.115 130 R HA -0.058 4.310 4.340 0.047 0.000 0.230 130 R C 2.055 178.414 176.300 0.098 0.000 1.111 130 R CA 0.647 56.786 56.100 0.066 0.000 0.976 130 R CB -0.403 29.919 30.300 0.036 0.000 0.870 130 R HN 0.208 nan 8.270 nan 0.000 0.445 131 F N 1.618 121.612 119.950 0.072 0.000 2.102 131 F HA -0.176 4.373 4.527 0.037 0.000 0.298 131 F C 1.975 177.914 175.800 0.231 0.000 1.105 131 F CA 1.448 59.551 58.000 0.172 0.000 1.239 131 F CB -0.150 38.983 39.000 0.222 0.000 0.991 131 F HN -0.140 nan 8.300 nan 0.000 0.474 132 I N 0.246 121.002 120.570 0.310 0.000 2.179 132 I HA -0.308 3.890 4.170 0.047 0.000 0.242 132 I C 2.283 178.478 176.117 0.131 0.000 1.088 132 I CA 1.162 62.640 61.300 0.296 0.000 1.357 132 I CB -0.512 37.658 38.000 0.283 0.000 1.051 132 I HN 0.037 nan 8.210 nan 0.000 0.409 133 K N 0.317 120.756 120.400 0.064 0.000 2.097 133 K HA -0.080 4.268 4.320 0.047 0.000 0.205 133 K C 2.103 178.674 176.600 -0.048 0.000 1.050 133 K CA 1.430 57.725 56.287 0.013 0.000 0.938 133 K CB -0.784 31.714 32.500 -0.003 0.000 0.718 133 K HN 0.315 nan 8.250 nan 0.000 0.442 134 T N 2.264 116.740 114.554 -0.129 0.000 2.821 134 T HA -0.015 4.363 4.350 0.047 0.000 0.267 134 T C 2.056 176.665 174.700 -0.152 0.000 1.046 134 T CA 0.764 62.715 62.100 -0.250 0.000 1.139 134 T CB -0.129 68.387 68.868 -0.587 0.000 0.871 134 T HN 0.077 nan 8.240 nan 0.000 0.454 135 L N 0.788 121.940 121.223 -0.118 0.000 2.046 135 L HA -0.149 4.219 4.340 0.047 0.000 0.208 135 L C 2.872 179.735 176.870 -0.011 0.000 1.077 135 L CA 1.436 56.238 54.840 -0.063 0.000 0.747 135 L CB -0.578 41.371 42.059 -0.183 0.000 0.896 135 L HN 0.303 nan 8.230 nan 0.000 0.432 136 Q N -0.082 119.734 119.800 0.027 0.000 2.224 136 Q HA -0.004 4.364 4.340 0.047 0.000 0.203 136 Q C 1.183 177.198 176.000 0.025 0.000 0.970 136 Q CA 0.587 56.423 55.803 0.055 0.000 0.865 136 Q CB -0.097 28.696 28.738 0.093 0.000 0.922 136 Q HN 0.533 nan 8.270 nan 0.000 0.445 140 E N 1.035 121.283 120.200 0.080 0.000 2.489 140 E HA 0.152 4.530 4.350 0.047 0.000 0.193 140 E C -0.067 176.666 176.600 0.220 0.000 1.057 140 E CA -0.061 56.425 56.400 0.142 0.000 0.866 140 E CB 0.399 30.188 29.700 0.147 0.000 0.916 140 E HN 0.363 nan 8.360 nan 0.000 0.500 141 L N 1.699 122.991 121.223 0.114 0.000 2.287 141 L HA 0.313 4.681 4.340 0.047 0.000 0.287 141 L C -0.355 176.534 176.870 0.031 0.000 1.022 141 L CA -0.493 54.379 54.840 0.053 0.000 0.814 141 L CB 1.231 43.308 42.059 0.030 0.000 1.217 141 L HN -0.278 nan 8.230 nan 0.000 0.420 145 E N 0.360 120.647 120.200 0.145 0.000 2.110 145 E HA -0.074 4.304 4.350 0.047 0.000 0.193 145 E C 1.847 178.542 176.600 0.159 0.000 0.988 145 E CA 1.829 58.310 56.400 0.134 0.000 0.804 145 E CB -0.209 29.554 29.700 0.106 0.000 0.745 145 E HN 0.416 nan 8.360 nan 0.000 0.458 146 F N -0.303 119.703 119.950 0.093 0.000 2.102 146 F HA -0.097 4.457 4.527 0.046 0.000 0.298 146 F C 1.982 177.873 175.800 0.151 0.000 1.105 146 F CA 1.549 59.603 58.000 0.089 0.000 1.239 146 F CB -0.577 38.452 39.000 0.048 0.000 0.991 146 F HN 0.156 nan 8.300 nan 0.000 0.474 147 F N 1.379 121.396 119.950 0.112 0.000 2.126 147 F HA -0.270 4.285 4.527 0.046 0.000 0.299 147 F C 2.183 178.020 175.800 0.063 0.000 1.096 147 F CA 1.900 59.966 58.000 0.110 0.000 1.255 147 F CB -0.604 38.497 39.000 0.170 0.000 0.997 147 F HN -0.052 nan 8.300 nan 0.000 0.479 148 N N 0.862 119.690 118.700 0.213 0.000 2.104 148 N HA -0.203 4.565 4.740 0.047 0.000 0.190 148 N C 2.008 177.467 175.510 -0.085 0.000 1.024 148 N CA 1.599 54.704 53.050 0.091 0.000 0.853 148 N CB -0.974 37.569 38.487 0.094 0.000 1.008 148 N HN 0.425 nan 8.380 nan 0.000 0.424 149 A N 0.353 123.085 122.820 -0.146 0.000 1.898 149 A HA -0.172 4.176 4.320 0.047 0.000 0.216 149 A C 2.179 179.586 177.584 -0.294 0.000 1.181 149 A CA 1.168 53.079 52.037 -0.209 0.000 0.620 149 A CB -1.000 17.864 19.000 -0.227 0.000 0.819 149 A HN 0.423 nan 8.150 nan 0.000 0.442 150 Y N 0.856 120.823 120.300 -0.554 0.000 2.128 150 Y HA -0.124 4.453 4.550 0.045 0.000 0.284 150 Y C 2.537 178.195 175.900 -0.404 0.000 1.154 150 Y CA 1.359 59.144 58.100 -0.525 0.000 1.149 150 Y CB -0.687 37.388 38.460 -0.642 0.000 0.976 150 Y HN 0.279 nan 8.280 nan 0.000 0.505 151 A N 0.171 122.576 122.820 -0.692 0.000 1.972 151 A HA -0.221 4.127 4.320 0.047 0.000 0.219 151 A C 2.085 179.441 177.584 -0.380 0.000 1.169 151 A CA 1.797 53.467 52.037 -0.611 0.000 0.635 151 A CB -0.688 18.111 19.000 -0.336 0.000 0.810 151 A HN 0.696 nan 8.150 nan 0.000 0.446 152 Q N -0.833 118.802 119.800 -0.276 0.000 2.167 152 Q HA -0.074 4.294 4.340 0.047 0.000 0.202 152 Q C 1.587 177.474 176.000 -0.189 0.000 0.970 152 Q CA 1.245 56.940 55.803 -0.180 0.000 0.855 152 Q CB 0.045 28.708 28.738 -0.125 0.000 0.911 152 Q HN 0.366 nan 8.270 nan 0.000 0.438 153 K N -0.359 119.894 120.400 -0.245 0.000 2.348 153 K HA 0.094 4.442 4.320 0.047 0.000 0.194 153 K C 0.736 177.211 176.600 -0.208 0.000 1.052 153 K CA 0.227 56.401 56.287 -0.187 0.000 1.004 153 K CB 0.248 32.661 32.500 -0.146 0.000 0.873 153 K HN 0.040 nan 8.250 nan 0.000 0.523 154 T N 1.485 115.821 114.554 -0.362 0.000 2.934 154 T HA 0.029 4.407 4.350 0.047 0.000 0.306 154 T C 0.926 175.522 174.700 -0.173 0.000 1.042 154 T CA 0.605 62.515 62.100 -0.317 0.000 1.145 154 T CB 0.562 69.054 68.868 -0.628 0.000 0.982 154 T HN 0.114 nan 8.240 nan 0.000 0.544 155 K N 2.481 122.827 120.400 -0.090 0.000 2.350 155 K HA 0.153 4.501 4.320 0.047 0.000 0.196 155 K C -0.003 176.580 176.600 -0.028 0.000 1.084 155 K CA 0.111 56.366 56.287 -0.054 0.000 0.967 155 K CB 0.654 33.134 32.500 -0.033 0.000 0.950 155 K HN 0.544 nan 8.250 nan 0.000 0.512 156 D N 2.283 122.678 120.400 -0.008 0.000 2.739 156 D HA 0.170 4.838 4.640 0.047 0.000 0.335 156 D C -2.642 173.686 176.300 0.046 0.000 1.216 156 D CA -1.142 52.868 54.000 0.016 0.000 0.808 156 D CB 1.452 42.263 40.800 0.018 0.000 1.121 156 D HN 0.066 nan 8.370 nan 0.000 0.499 157 P HA 0.057 nan 4.420 nan 0.000 0.272 157 P C 0.129 177.502 177.300 0.122 0.000 1.223 157 P CA 0.054 63.227 63.100 0.122 0.000 0.784 157 P CB 1.276 33.041 31.700 0.109 0.000 0.923 158 T N -3.184 111.457 114.554 0.145 0.000 2.907 158 T HA 0.222 4.600 4.350 0.047 0.000 0.290 158 T C 1.119 175.915 174.700 0.160 0.000 1.066 158 T CA -0.497 61.677 62.100 0.124 0.000 1.012 158 T CB 1.104 70.015 68.868 0.071 0.000 1.184 158 T HN 0.547 nan 8.240 nan 0.000 0.522 159 H N 0.478 119.551 119.070 0.005 0.000 2.319 159 H HA -0.097 4.484 4.556 0.041 0.000 0.299 159 H C 2.228 177.419 175.328 -0.228 0.000 1.092 159 H CA 1.549 57.528 56.048 -0.115 0.000 1.302 159 H CB -0.258 29.460 29.762 -0.075 0.000 1.373 159 H HN 0.760 nan 8.280 nan 0.000 0.497 160 A N 0.157 122.855 122.820 -0.203 0.000 1.898 160 A HA -0.174 4.174 4.320 0.047 0.000 0.216 160 A C 2.593 180.046 177.584 -0.219 0.000 1.181 160 A CA 2.092 53.852 52.037 -0.462 0.000 0.620 160 A CB -1.044 17.690 19.000 -0.444 0.000 0.819 160 A HN 0.715 nan 8.150 nan 0.000 0.442 161 T N -2.816 111.696 114.554 -0.070 0.000 2.812 161 T HA -0.084 4.294 4.350 0.047 0.000 0.264 161 T C 2.015 176.740 174.700 0.043 0.000 1.042 161 T CA 1.712 63.808 62.100 -0.007 0.000 1.140 161 T CB -0.569 68.326 68.868 0.044 0.000 0.870 161 T HN 0.274 nan 8.240 nan 0.000 0.445 162 S N 0.718 116.522 115.700 0.173 0.000 2.383 162 S HA -0.018 4.480 4.470 0.047 0.000 0.227 162 S C 1.613 176.480 174.600 0.444 0.000 1.026 162 S CA 0.987 59.417 58.200 0.384 0.000 0.981 162 S CB -0.677 62.907 63.200 0.641 0.000 0.818 162 S HN 0.652 nan 8.310 nan 0.000 0.472 163 Y N 2.495 122.767 120.300 -0.046 0.000 2.224 163 Y HA -0.079 4.500 4.550 0.047 0.000 0.289 163 Y C 2.375 178.411 175.900 0.226 0.000 1.146 163 Y CA 1.241 59.335 58.100 -0.010 0.000 1.182 163 Y CB -0.851 37.331 38.460 -0.463 0.000 0.983 163 Y HN 0.240 nan 8.280 nan 0.000 0.524 164 G N -0.469 108.460 108.800 0.215 0.000 2.440 164 G HA2 -0.258 3.730 3.960 0.047 0.000 0.218 164 G HA3 -0.258 3.730 3.960 0.047 0.000 0.218 164 G C 1.630 176.612 174.900 0.138 0.000 1.154 164 G CA 1.505 46.712 45.100 0.178 0.000 0.767 164 G HN 0.363 nan 8.290 nan 0.000 0.552 165 V N 0.752 120.724 119.914 0.097 0.000 2.358 165 V HA -0.106 4.042 4.120 0.047 0.000 0.246 165 V C 2.334 178.603 176.094 0.291 0.000 1.047 165 V CA 1.759 64.112 62.300 0.089 0.000 1.035 165 V CB -0.778 30.918 31.823 -0.211 0.000 0.658 165 V HN 0.439 nan 8.190 nan 0.000 0.452 166 F N 2.093 122.218 119.950 0.292 0.000 2.091 166 F HA -0.222 4.336 4.527 0.052 0.000 0.299 166 F C 2.260 178.012 175.800 -0.080 0.000 1.103 166 F CA 1.938 59.993 58.000 0.091 0.000 1.228 166 F CB -0.605 38.511 39.000 0.194 0.000 0.984 166 F HN 0.059 nan 8.300 nan 0.000 0.477 167 A N 0.763 123.379 122.820 -0.340 0.000 1.873 167 A HA 0.008 4.356 4.320 0.047 0.000 0.215 167 A C 2.444 179.843 177.584 -0.308 0.000 1.186 167 A CA 1.752 53.501 52.037 -0.481 0.000 0.616 167 A CB -1.637 17.281 19.000 -0.136 0.000 0.823 167 A HN 0.609 nan 8.150 nan 0.000 0.442 168 A N -0.485 122.104 122.820 -0.385 0.000 1.902 168 A HA -0.090 4.258 4.320 0.047 0.000 0.217 168 A C 2.415 179.768 177.584 -0.385 0.000 1.181 168 A CA 2.100 53.698 52.037 -0.731 0.000 0.623 168 A CB -0.892 17.525 19.000 -0.972 0.000 0.818 168 A HN 0.447 nan 8.150 nan 0.000 0.443 169 S N -0.415 115.141 115.700 -0.241 0.000 2.399 169 S HA -0.021 4.477 4.470 0.047 0.000 0.231 169 S C 1.469 175.950 174.600 -0.199 0.000 1.022 169 S CA 1.255 59.378 58.200 -0.128 0.000 0.983 169 S CB -0.276 62.940 63.200 0.027 0.000 0.803 169 S HN 0.513 nan 8.310 nan 0.000 0.480 170 L N 0.289 121.317 121.223 -0.325 0.000 2.607 170 L HA 0.260 4.628 4.340 0.047 0.000 0.228 170 L C 1.467 178.196 176.870 -0.234 0.000 1.123 170 L CA 0.268 54.923 54.840 -0.308 0.000 0.890 170 L CB -0.321 41.459 42.059 -0.465 0.000 1.103 170 L HN 0.465 nan 8.230 nan 0.000 0.468 171 G N 1.434 110.106 108.800 -0.214 0.000 2.160 171 G HA2 -0.277 3.711 3.960 0.047 0.000 0.244 171 G HA3 -0.277 3.711 3.960 0.047 0.000 0.244 171 G C 0.161 175.003 174.900 -0.097 0.000 1.022 171 G CA -0.197 44.821 45.100 -0.137 0.000 0.741 171 G HN 0.305 nan 8.290 nan 0.000 0.508 172 I N 0.903 121.403 120.570 -0.116 0.000 2.471 172 I HA 0.158 4.356 4.170 0.047 0.000 0.286 172 I C 1.112 177.262 176.117 0.054 0.000 1.079 172 I CA -0.525 60.732 61.300 -0.072 0.000 1.398 172 I CB 0.959 38.864 38.000 -0.159 0.000 1.403 172 I HN 0.142 nan 8.210 nan 0.000 0.530 173 E N 5.080 125.288 120.200 0.014 0.000 2.452 173 E HA -0.102 4.276 4.350 0.047 0.000 0.261 173 E C 0.699 177.245 176.600 -0.090 0.000 0.987 173 E CA -0.198 56.206 56.400 0.007 0.000 0.926 173 E CB 0.922 30.613 29.700 -0.016 0.000 0.934 173 E HN 0.512 nan 8.360 nan 0.000 0.452 174 L N 6.505 127.566 121.223 -0.270 0.000 2.012 174 L HA -0.217 4.151 4.340 0.047 0.000 0.210 174 L C 2.040 178.744 176.870 -0.278 0.000 1.073 174 L CA 2.032 56.505 54.840 -0.611 0.000 0.748 174 L CB -0.348 41.236 42.059 -0.792 0.000 0.891 174 L HN 0.555 nan 8.230 nan 0.000 0.431 175 K N -0.573 119.732 120.400 -0.158 0.000 2.057 175 K HA -0.241 4.107 4.320 0.047 0.000 0.207 175 K C 2.236 178.829 176.600 -0.011 0.000 1.049 175 K CA 1.771 58.011 56.287 -0.078 0.000 0.931 175 K CB -0.216 32.252 32.500 -0.052 0.000 0.714 175 K HN 0.330 nan 8.250 nan 0.000 0.440 176 K N 0.851 121.259 120.400 0.013 0.000 2.026 176 K HA -0.140 4.208 4.320 0.047 0.000 0.208 176 K C 2.153 178.871 176.600 0.198 0.000 1.048 176 K CA 1.265 57.621 56.287 0.115 0.000 0.929 176 K CB -0.125 32.420 32.500 0.075 0.000 0.713 176 K HN 0.117 nan 8.250 nan 0.000 0.439 177 A N 1.406 124.289 122.820 0.104 0.000 1.883 177 A HA -0.175 4.173 4.320 0.047 0.000 0.217 177 A C 2.147 179.921 177.584 0.316 0.000 1.186 177 A CA 1.531 53.701 52.037 0.221 0.000 0.624 177 A CB -0.715 18.340 19.000 0.091 0.000 0.822 177 A HN 0.340 nan 8.150 nan 0.000 0.444 178 L N -1.097 120.201 121.223 0.125 0.000 2.046 178 L HA -0.200 4.168 4.340 0.047 0.000 0.208 178 L C 2.804 179.737 176.870 0.106 0.000 1.077 178 L CA 1.836 56.727 54.840 0.085 0.000 0.747 178 L CB -0.467 41.578 42.059 -0.024 0.000 0.896 178 L HN 0.533 nan 8.230 nan 0.000 0.432 179 R N -0.730 119.819 120.500 0.082 0.000 2.083 179 R HA -0.204 4.164 4.340 0.047 0.000 0.237 179 R C 2.381 178.681 176.300 0.000 0.000 1.137 179 R CA 1.740 57.842 56.100 0.003 0.000 0.951 179 R CB -0.380 29.911 30.300 -0.015 0.000 0.851 179 R HN 0.454 nan 8.270 nan 0.000 0.434 180 H N -1.310 117.808 119.070 0.081 0.000 2.389 180 H HA -0.170 4.410 4.556 0.040 0.000 0.299 180 H C 1.896 177.271 175.328 0.078 0.000 1.081 180 H CA 1.812 57.928 56.048 0.114 0.000 1.345 180 H CB -0.275 29.593 29.762 0.176 0.000 1.393 180 H HN 0.357 nan 8.280 nan 0.000 0.520 181 Y N 1.552 121.859 120.300 0.011 0.000 2.163 181 Y HA -0.207 4.376 4.550 0.055 0.000 0.288 181 Y C 2.552 178.333 175.900 -0.198 0.000 1.136 181 Y CA 1.076 59.011 58.100 -0.276 0.000 1.147 181 Y CB -0.480 37.614 38.460 -0.611 0.000 0.987 181 Y HN 0.055 nan 8.280 nan 0.000 0.509 182 L N -0.184 120.949 121.223 -0.151 0.000 2.042 182 L HA -0.211 4.157 4.340 0.047 0.000 0.210 182 L C 2.239 178.779 176.870 -0.550 0.000 1.076 182 L CA 2.163 56.821 54.840 -0.302 0.000 0.749 182 L CB -1.444 40.470 42.059 -0.242 0.000 0.893 182 L HN 0.457 nan 8.230 nan 0.000 0.432 183 Y N 0.218 120.199 120.300 -0.532 0.000 2.145 183 Y HA -0.208 4.355 4.550 0.022 0.000 0.286 183 Y C 2.402 178.154 175.900 -0.246 0.000 1.145 183 Y CA 1.993 59.815 58.100 -0.462 0.000 1.148 183 Y CB -0.646 37.628 38.460 -0.310 0.000 0.981 183 Y HN 0.262 nan 8.280 nan 0.000 0.507 184 A N 0.216 122.905 122.820 -0.218 0.000 1.908 184 A HA -0.224 4.124 4.320 0.047 0.000 0.218 184 A C 2.085 179.575 177.584 -0.155 0.000 1.181 184 A CA 1.859 53.835 52.037 -0.102 0.000 0.627 184 A CB -0.643 18.413 19.000 0.094 0.000 0.818 184 A HN 0.562 nan 8.150 nan 0.000 0.445 185 Q N -0.512 119.049 119.800 -0.399 0.000 2.079 185 Q HA -0.108 4.260 4.340 0.047 0.000 0.200 185 Q C 2.178 177.928 176.000 -0.417 0.000 0.974 185 Q CA 2.032 57.607 55.803 -0.381 0.000 0.840 185 Q CB -1.122 27.229 28.738 -0.644 0.000 0.898 185 Q HN 0.673 nan 8.270 nan 0.000 0.430 186 T N 0.703 114.936 114.554 -0.534 0.000 2.857 186 T HA -0.101 4.277 4.350 0.047 0.000 0.266 186 T C 1.986 176.492 174.700 -0.323 0.000 1.048 186 T CA 1.335 63.180 62.100 -0.425 0.000 1.139 186 T CB -0.202 68.519 68.868 -0.244 0.000 0.874 186 T HN 0.286 nan 8.240 nan 0.000 0.455 187 S N 1.389 116.804 115.700 -0.474 0.000 2.359 187 S HA -0.119 4.379 4.470 0.047 0.000 0.224 187 S C 1.102 175.624 174.600 -0.130 0.000 1.035 187 S CA 1.059 59.058 58.200 -0.335 0.000 1.018 187 S CB -0.603 62.336 63.200 -0.435 0.000 0.876 187 S HN 0.597 nan 8.310 nan 0.000 0.448 191 I N 1.854 122.419 120.570 -0.008 0.000 2.394 191 I HA -0.119 4.079 4.170 0.047 0.000 0.251 191 I C 2.184 178.305 176.117 0.008 0.000 1.136 191 I CA 1.540 62.841 61.300 0.001 0.000 1.425 191 I CB -1.225 36.775 38.000 0.001 0.000 1.079 191 I HN 0.412 nan 8.210 nan 0.000 0.425 192 N N 0.746 119.457 118.700 0.018 0.000 2.120 192 N HA -0.151 4.617 4.740 0.047 0.000 0.188 192 N C 2.035 177.552 175.510 0.011 0.000 1.024 192 N CA 1.391 54.456 53.050 0.025 0.000 0.852 192 N CB -0.593 37.928 38.487 0.057 0.000 1.003 192 N HN 0.326 nan 8.380 nan 0.000 0.424 193 C N 0.003 119.310 119.300 0.011 0.000 2.429 193 C HA 0.005 4.493 4.460 0.047 0.000 0.277 193 C C 2.859 177.844 174.990 -0.008 0.000 1.262 193 C CA 0.205 59.220 59.018 -0.005 0.000 1.733 193 C CB -0.920 26.824 27.740 0.007 0.000 2.010 193 C HN 0.214 nan 8.230 nan 0.000 0.483 194 V N 1.116 121.029 119.914 -0.002 0.000 2.287 194 V HA -0.252 3.896 4.120 0.047 0.000 0.248 194 V C 2.437 178.529 176.094 -0.003 0.000 1.053 194 V CA 1.964 64.263 62.300 -0.002 0.000 1.027 194 V CB -0.543 31.281 31.823 0.002 0.000 0.646 194 V HN 0.597 nan 8.190 nan 0.000 0.447 195 K N -0.398 120.001 120.400 -0.002 0.000 2.103 195 K HA -0.055 4.293 4.320 0.047 0.000 0.204 195 K C 2.283 178.879 176.600 -0.008 0.000 1.052 195 K CA 1.571 57.856 56.287 -0.004 0.000 0.945 195 K CB -0.188 32.311 32.500 -0.002 0.000 0.722 195 K HN 0.369 nan 8.250 nan 0.000 0.443 196 S N 0.435 116.129 115.700 -0.012 0.000 2.439 196 S HA -0.009 4.489 4.470 0.047 0.000 0.224 196 S C 2.057 176.643 174.600 -0.023 0.000 1.029 196 S CA 0.266 58.456 58.200 -0.018 0.000 0.946 196 S CB 0.156 63.343 63.200 -0.021 0.000 0.797 196 S HN -0.013 nan 8.310 nan 0.000 0.504 197 V N 3.031 122.931 119.914 -0.024 0.000 2.261 197 V HA -0.024 4.124 4.120 0.047 0.000 0.246 197 V C -1.248 174.835 176.094 -0.018 0.000 1.047 197 V CA 1.120 63.405 62.300 -0.025 0.000 1.015 197 V CB -1.571 30.237 31.823 -0.025 0.000 0.642 197 V HN 0.436 nan 8.190 nan 0.000 0.446 198 P HA 0.509 nan 4.420 nan 0.000 0.283 198 P C -1.054 176.241 177.300 -0.009 0.000 1.278 198 P CA -0.356 62.738 63.100 -0.011 0.000 0.834 198 P CB 1.649 33.344 31.700 -0.008 0.000 1.150 199 L N -0.221 120.999 121.223 -0.006 0.000 2.301 199 L HA 0.459 4.827 4.340 0.047 0.000 0.264 199 L C 0.811 177.681 176.870 -0.002 0.000 1.016 199 L CA -1.014 53.824 54.840 -0.004 0.000 0.821 199 L CB 1.733 43.790 42.059 -0.004 0.000 1.346 199 L HN 0.445 nan 8.230 nan 0.000 0.429 200 S N -0.354 115.346 115.700 -0.001 0.000 2.584 200 S HA 0.089 4.587 4.470 0.047 0.000 0.270 200 S C 0.662 175.264 174.600 0.004 0.000 1.346 200 S CA -0.568 57.633 58.200 0.002 0.000 1.018 200 S CB 1.089 64.290 63.200 0.002 0.000 0.899 200 S HN 0.602 nan 8.310 nan 0.000 0.542 201 Q N 1.482 121.286 119.800 0.006 0.000 2.124 201 Q HA -0.124 4.244 4.340 0.047 0.000 0.202 201 Q C 1.680 177.686 176.000 0.011 0.000 0.977 201 Q CA 1.494 57.302 55.803 0.010 0.000 0.850 201 Q CB -0.764 27.981 28.738 0.012 0.000 0.901 201 Q HN 0.738 nan 8.270 nan 0.000 0.429 202 N N 1.250 119.955 118.700 0.008 0.000 2.104 202 N HA -0.135 4.633 4.740 0.047 0.000 0.190 202 N C 1.285 176.798 175.510 0.005 0.000 1.024 202 N CA 1.186 54.240 53.050 0.007 0.000 0.853 202 N CB -0.318 38.172 38.487 0.005 0.000 1.008 202 N HN 0.217 nan 8.380 nan 0.000 0.424 203 D N -0.076 120.325 120.400 0.002 0.000 2.144 203 D HA -0.061 4.607 4.640 0.047 0.000 0.199 203 D C 1.947 178.247 176.300 -0.000 0.000 0.984 203 D CA 1.149 55.149 54.000 -0.001 0.000 0.834 203 D CB -0.685 40.114 40.800 -0.002 0.000 0.955 203 D HN 0.328 nan 8.370 nan 0.000 0.465 204 G N 0.597 109.399 108.800 0.004 0.000 2.446 204 G HA2 -0.283 3.705 3.960 0.047 0.000 0.217 204 G HA3 -0.283 3.705 3.960 0.047 0.000 0.217 204 G C 1.553 176.462 174.900 0.014 0.000 1.168 204 G CA 0.594 45.698 45.100 0.007 0.000 0.771 204 G HN 0.185 nan 8.290 nan 0.000 0.551 205 Q N 0.483 120.295 119.800 0.020 0.000 2.119 205 Q HA -0.015 4.353 4.340 0.047 0.000 0.201 205 Q C 2.579 178.588 176.000 0.014 0.000 0.972 205 Q CA 1.090 56.910 55.803 0.029 0.000 0.847 205 Q CB -0.309 28.445 28.738 0.028 0.000 0.903 205 Q HN 0.517 nan 8.270 nan 0.000 0.433 206 K N 0.385 120.786 120.400 0.002 0.000 2.063 206 K HA -0.090 4.258 4.320 0.047 0.000 0.208 206 K C 2.224 178.809 176.600 -0.025 0.000 1.048 206 K CA 1.058 57.339 56.287 -0.011 0.000 0.928 206 K CB -0.187 32.306 32.500 -0.012 0.000 0.713 206 K HN 0.154 nan 8.250 nan 0.000 0.442 207 I N 1.124 121.679 120.570 -0.024 0.000 2.179 207 I HA -0.301 3.897 4.170 0.047 0.000 0.242 207 I C 2.244 178.321 176.117 -0.068 0.000 1.088 207 I CA 1.260 62.532 61.300 -0.046 0.000 1.357 207 I CB -0.276 37.704 38.000 -0.034 0.000 1.051 207 I HN 0.117 nan 8.210 nan 0.000 0.409 208 L N -0.131 121.079 121.223 -0.022 0.000 2.042 208 L HA -0.242 4.126 4.340 0.047 0.000 0.210 208 L C 2.556 179.409 176.870 -0.029 0.000 1.076 208 L CA 1.035 55.883 54.840 0.013 0.000 0.749 208 L CB -0.491 41.646 42.059 0.129 0.000 0.893 208 L HN 0.283 nan 8.230 nan 0.000 0.432 209 L N -0.186 121.024 121.223 -0.021 0.000 2.046 209 L HA -0.204 4.164 4.340 0.047 0.000 0.208 209 L C 2.785 179.593 176.870 -0.102 0.000 1.077 209 L CA 2.152 56.969 54.840 -0.039 0.000 0.747 209 L CB -0.505 41.542 42.059 -0.020 0.000 0.896 209 L HN 0.368 nan 8.230 nan 0.000 0.432 210 S N -1.373 114.260 115.700 -0.113 0.000 2.474 210 S HA -0.117 4.381 4.470 0.047 0.000 0.235 210 S C 1.843 176.304 174.600 -0.232 0.000 0.997 210 S CA 1.040 59.159 58.200 -0.135 0.000 0.949 210 S CB -0.800 62.339 63.200 -0.101 0.000 0.766 210 S HN 0.499 nan 8.310 nan 0.000 0.517 211 L N 0.674 121.677 121.223 -0.366 0.000 2.599 211 L HA 0.115 4.483 4.340 0.047 0.000 0.230 211 L C 2.669 178.938 176.870 -1.003 0.000 1.141 211 L CA 0.268 54.693 54.840 -0.693 0.000 0.877 211 L CB -0.390 41.133 42.059 -0.893 0.000 1.009 211 L HN 0.371 nan 8.230 nan 0.000 0.447 212 Q N -0.552 118.915 119.800 -0.555 0.000 2.084 212 Q HA -0.168 4.200 4.340 0.047 0.000 0.202 212 Q C 2.375 178.292 176.000 -0.139 0.000 0.978 212 Q CA 1.777 57.412 55.803 -0.280 0.000 0.844 212 Q CB -0.069 28.637 28.738 -0.054 0.000 0.898 212 Q HN 0.406 nan 8.270 nan 0.000 0.426 213 S N 0.807 116.424 115.700 -0.138 0.000 2.355 213 S HA -0.069 4.429 4.470 0.047 0.000 0.222 213 S C -0.919 173.644 174.600 -0.062 0.000 1.031 213 S CA 1.142 59.300 58.200 -0.069 0.000 0.993 213 S CB -1.052 62.111 63.200 -0.062 0.000 0.859 213 S HN 0.215 nan 8.310 nan 0.000 0.453 214 P HA -0.113 nan 4.420 nan 0.000 0.217 214 P C 0.978 178.308 177.300 0.050 0.000 1.151 214 P CA 1.072 64.123 63.100 -0.082 0.000 0.849 214 P CB -0.126 31.473 31.700 -0.168 0.000 0.787 215 F N -0.309 119.631 119.950 -0.017 0.000 2.095 215 F HA -0.159 4.395 4.527 0.045 0.000 0.298 215 F C 2.164 177.960 175.800 -0.007 0.000 1.104 215 F CA 0.896 58.892 58.000 -0.006 0.000 1.232 215 F CB -1.772 37.233 39.000 0.007 0.000 0.987 215 F HN -0.009 nan 8.300 nan 0.000 0.475 216 N N 0.245 119.062 118.700 0.195 0.000 2.166 216 N HA -0.164 4.604 4.740 0.047 0.000 0.186 216 N C 1.844 177.386 175.510 0.053 0.000 1.019 216 N CA 1.042 54.149 53.050 0.095 0.000 0.856 216 N CB -0.476 38.048 38.487 0.060 0.000 0.993 216 N HN 0.463 nan 8.380 nan 0.000 0.426 217 Q N 0.308 120.135 119.800 0.044 0.000 2.084 217 Q HA -0.105 4.263 4.340 0.047 0.000 0.202 217 Q C 2.049 178.057 176.000 0.013 0.000 0.978 217 Q CA 0.877 56.690 55.803 0.017 0.000 0.844 217 Q CB -0.121 28.622 28.738 0.007 0.000 0.898 217 Q HN 0.187 nan 8.270 nan 0.000 0.426 218 L N 0.574 121.825 121.223 0.046 0.000 2.017 218 L HA -0.158 4.210 4.340 0.047 0.000 0.208 218 L C 1.989 178.854 176.870 -0.009 0.000 1.073 218 L CA 1.527 56.385 54.840 0.031 0.000 0.745 218 L CB -0.246 41.877 42.059 0.107 0.000 0.894 218 L HN 0.206 nan 8.230 nan 0.000 0.432 219 I N -0.723 119.854 120.570 0.013 0.000 2.179 219 I HA -0.308 3.890 4.170 0.047 0.000 0.242 219 I C 2.504 178.594 176.117 -0.046 0.000 1.088 219 I CA 1.593 62.880 61.300 -0.022 0.000 1.357 219 I CB -0.394 37.602 38.000 -0.006 0.000 1.051 219 I HN 0.415 nan 8.210 nan 0.000 0.409 220 E N 1.389 121.570 120.200 -0.031 0.000 2.070 220 E HA -0.340 4.038 4.350 0.047 0.000 0.197 220 E C 2.130 178.691 176.600 -0.065 0.000 1.004 220 E CA 1.830 58.205 56.400 -0.041 0.000 0.805 220 E CB 0.043 29.727 29.700 -0.026 0.000 0.744 220 E HN 0.194 nan 8.360 nan 0.000 0.451 221 K N -0.014 120.340 120.400 -0.076 0.000 2.057 221 K HA -0.079 4.269 4.320 0.047 0.000 0.206 221 K C 2.022 178.518 176.600 -0.173 0.000 1.050 221 K CA 2.021 58.236 56.287 -0.120 0.000 0.935 221 K CB -0.495 31.929 32.500 -0.126 0.000 0.715 221 K HN 0.070 nan 8.250 nan 0.000 0.439 222 T N 1.426 115.880 114.554 -0.167 0.000 2.699 222 T HA -0.142 4.236 4.350 0.047 0.000 0.268 222 T C 1.539 176.149 174.700 -0.150 0.000 1.036 222 T CA 1.650 63.637 62.100 -0.188 0.000 1.147 222 T CB -0.225 68.546 68.868 -0.161 0.000 0.862 222 T HN 0.164 nan 8.240 nan 0.000 0.446 223 L N 0.480 121.633 121.223 -0.115 0.000 2.362 223 L HA -0.006 4.362 4.340 0.047 0.000 0.219 223 L C 2.387 179.211 176.870 -0.077 0.000 1.134 223 L CA 1.082 55.868 54.840 -0.091 0.000 0.807 223 L CB -0.481 41.533 42.059 -0.076 0.000 0.927 223 L HN 0.349 nan 8.230 nan 0.000 0.447 224 E N -0.277 119.864 120.200 -0.098 0.000 2.385 224 E HA 0.102 4.480 4.350 0.047 0.000 0.194 224 E C 0.510 177.044 176.600 -0.110 0.000 1.013 224 E CA 0.003 56.350 56.400 -0.088 0.000 0.866 224 E CB 0.349 29.991 29.700 -0.097 0.000 0.832 224 E HN 0.396 nan 8.360 nan 0.000 0.500 225 L N 1.413 122.540 121.223 -0.160 0.000 2.416 225 L HA 0.264 4.632 4.340 0.047 0.000 0.262 225 L C 0.027 176.946 176.870 0.081 0.000 1.093 225 L CA -0.600 54.136 54.840 -0.174 0.000 0.801 225 L CB 0.709 42.589 42.059 -0.298 0.000 1.191 225 L HN 0.047 nan 8.230 nan 0.000 0.459 226 D N -1.864 118.756 120.400 0.368 0.000 2.812 226 D HA 0.187 4.855 4.640 0.047 0.000 0.318 226 D C 0.189 176.582 176.300 0.155 0.000 1.234 226 D CA -0.636 53.479 54.000 0.191 0.000 0.989 226 D CB 0.638 41.515 40.800 0.128 0.000 1.442 226 D HN 0.322 nan 8.370 nan 0.000 0.537 227 E N -0.462 119.774 120.200 0.060 0.000 2.160 227 E HA -0.150 4.228 4.350 0.047 0.000 0.195 227 E C 1.775 178.371 176.600 -0.006 0.000 0.991 227 E CA 1.839 58.256 56.400 0.030 0.000 0.810 227 E CB -0.245 29.462 29.700 0.011 0.000 0.742 227 E HN 0.465 nan 8.360 nan 0.000 0.466 228 S N -0.567 115.080 115.700 -0.088 0.000 2.474 228 S HA -0.157 4.341 4.470 0.047 0.000 0.235 228 S C 1.205 175.645 174.600 -0.268 0.000 0.997 228 S CA 1.004 59.079 58.200 -0.208 0.000 0.949 228 S CB -0.326 62.695 63.200 -0.298 0.000 0.766 228 S HN 0.409 nan 8.310 nan 0.000 0.517 229 H N -0.306 118.811 119.070 0.078 0.000 2.622 229 H HA 0.451 5.035 4.556 0.047 0.000 0.269 229 H C 0.178 175.611 175.328 0.175 0.000 0.977 229 H CA -0.431 55.709 56.048 0.155 0.000 1.179 229 H CB 0.110 30.020 29.762 0.246 0.000 1.458 229 H HN 0.286 nan 8.280 nan 0.000 0.531 230 L N 0.840 122.169 121.223 0.178 0.000 2.513 230 L HA 0.002 4.370 4.340 0.047 0.000 0.272 230 L C 0.274 177.208 176.870 0.107 0.000 1.187 230 L CA 0.275 55.194 54.840 0.132 0.000 0.895 230 L CB -0.179 41.921 42.059 0.068 0.000 1.147 230 L HN 0.551 nan 8.230 nan 0.000 0.483 231 C N 1.904 121.275 119.300 0.119 0.000 4.358 231 C HA -0.203 4.285 4.460 0.047 0.000 0.287 231 C C 1.773 176.790 174.990 0.045 0.000 1.414 231 C CA 1.079 60.144 59.018 0.078 0.000 1.949 231 C CB -3.285 24.483 27.740 0.046 0.000 1.274 231 C HN 1.050 nan 8.230 nan 0.000 0.793 232 T N -2.660 111.917 114.554 0.038 0.000 3.100 232 T HA 0.449 4.827 4.350 0.047 0.000 0.253 232 T C 0.892 175.481 174.700 -0.186 0.000 1.118 232 T CA 0.971 63.030 62.100 -0.069 0.000 1.058 232 T CB 0.146 68.972 68.868 -0.071 0.000 0.953 232 T HN 1.143 nan 8.240 nan 0.000 0.515 233 A N 0.000 122.708 122.820 -0.186 0.000 2.254 233 A HA 0.000 4.348 4.320 0.047 0.000 0.244 233 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 233 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486