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_A DATA FIRST_RESID 27 DATA SEQUENCE AHVDNEFLIL QVNDAVFPIG SYTHSFGLET YIQQKKVTNK ESALEYLKAN DATA SEQUENCE LSSQFLYTEX LSLKLTYESA LQQDLKKILG VEEVIXLSTS PXELRLANQK DATA SEQUENCE LGNRFIKTLQ AXNELDXGEF FNAYAQKTKD PTHATSYGVF AASLGIELKK DATA SEQUENCE ALRHYLYAQT SNXVINCVKS VPLSQNDGQK ILLSLQSPFN QLIEKTLELD DATA SEQUENCE ESHLCTA 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.600 177.584 0.026 0.000 1.274 27 A CA 0.000 52.041 52.037 0.007 0.000 0.836 27 A CB 0.000 19.036 19.000 0.060 0.000 0.831 28 H N -0.276 118.801 119.070 0.012 0.000 2.563 28 H HA 0.362 4.917 4.556 -0.001 0.000 0.264 28 H C 0.071 175.414 175.328 0.025 0.000 0.957 28 H CA 0.750 56.808 56.048 0.015 0.000 1.173 28 H CB -0.451 29.316 29.762 0.009 0.000 1.420 28 H HN 0.158 nan 8.280 nan 0.000 0.551 29 V N 2.752 122.401 119.914 -0.442 0.000 2.530 29 V HA 0.084 4.203 4.120 -0.001 0.000 0.282 29 V C 0.062 176.112 176.094 -0.073 0.000 1.048 29 V CA -0.371 61.780 62.300 -0.248 0.000 0.997 29 V CB 1.568 33.210 31.823 -0.303 0.000 0.987 29 V HN 0.264 nan 8.190 nan 0.000 0.477 30 D N 3.765 124.184 120.400 0.032 0.000 2.440 30 D HA 0.250 4.889 4.640 -0.001 0.000 0.239 30 D C 0.779 177.118 176.300 0.065 0.000 1.084 30 D CA -0.473 53.579 54.000 0.087 0.000 0.843 30 D CB 1.181 42.139 40.800 0.262 0.000 1.097 30 D HN 0.379 nan 8.370 nan 0.000 0.531 31 N N 2.468 121.158 118.700 -0.017 0.000 2.205 31 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 31 N C 1.191 176.665 175.510 -0.059 0.000 1.015 31 N CA 0.765 53.783 53.050 -0.054 0.000 0.862 31 N CB 0.224 38.647 38.487 -0.108 0.000 0.986 31 N HN 0.585 nan 8.380 nan 0.000 0.429 32 E N -0.444 119.701 120.200 -0.093 0.000 2.153 32 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 32 E C 1.519 177.972 176.600 -0.245 0.000 0.988 32 E CA 0.709 56.987 56.400 -0.202 0.000 0.811 32 E CB -0.223 29.301 29.700 -0.294 0.000 0.746 32 E HN 0.473 nan 8.360 nan 0.000 0.466 33 F N -0.002 119.948 119.950 -0.000 0.000 2.317 33 F HA -0.033 4.493 4.527 -0.001 0.000 0.293 33 F C 2.229 178.045 175.800 0.028 0.000 1.085 33 F CA -0.069 57.944 58.000 0.021 0.000 1.390 33 F CB -0.035 38.982 39.000 0.027 0.000 1.077 33 F HN -0.013 nan 8.300 nan 0.000 0.517 34 L N 0.460 121.799 121.223 0.192 0.000 2.083 34 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 34 L C 2.087 179.046 176.870 0.149 0.000 1.083 34 L CA 1.472 56.406 54.840 0.157 0.000 0.752 34 L CB -0.636 41.507 42.059 0.141 0.000 0.899 34 L HN 0.207 nan 8.230 nan 0.000 0.433 35 I N -1.428 119.195 120.570 0.089 0.000 2.286 35 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 35 I C 2.125 178.273 176.117 0.052 0.000 1.115 35 I CA 1.212 62.542 61.300 0.051 0.000 1.392 35 I CB 0.091 37.976 38.000 -0.193 0.000 1.065 35 I HN 0.279 nan 8.210 nan 0.000 0.418 36 L N 0.031 121.296 121.223 0.071 0.000 2.056 36 L HA -0.232 4.108 4.340 -0.001 0.000 0.207 36 L C 2.609 179.566 176.870 0.145 0.000 1.078 36 L CA 1.381 56.316 54.840 0.158 0.000 0.749 36 L CB -0.750 41.418 42.059 0.182 0.000 0.901 36 L HN 0.359 nan 8.230 nan 0.000 0.433 37 Q N 0.404 120.277 119.800 0.122 0.000 2.050 37 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 37 Q C 2.196 178.135 176.000 -0.102 0.000 0.980 37 Q CA 2.466 58.321 55.803 0.086 0.000 0.840 37 Q CB -0.016 28.789 28.738 0.111 0.000 0.898 37 Q HN 0.502 nan 8.270 nan 0.000 0.424 38 V N -1.421 118.309 119.914 -0.307 0.000 2.970 38 V HA -0.024 4.095 4.120 -0.001 0.000 0.260 38 V C 1.210 177.130 176.094 -0.290 0.000 1.100 38 V CA 1.563 63.315 62.300 -0.915 0.000 1.122 38 V CB -0.387 30.973 31.823 -0.773 0.000 0.721 38 V HN 0.304 nan 8.190 nan 0.000 0.483 39 N N 0.450 119.183 118.700 0.055 0.000 2.280 39 N HA 0.076 4.815 4.740 -0.001 0.000 0.192 39 N C 0.394 176.051 175.510 0.245 0.000 1.109 39 N CA 0.209 53.390 53.050 0.218 0.000 0.855 39 N CB 0.007 38.654 38.487 0.266 0.000 0.974 39 N HN 0.580 nan 8.380 nan 0.000 0.482 40 D N 0.597 121.122 120.400 0.207 0.000 2.414 40 D HA 0.098 4.737 4.640 -0.001 0.000 0.242 40 D C 1.006 177.443 176.300 0.229 0.000 1.129 40 D CA -0.080 54.049 54.000 0.214 0.000 0.885 40 D CB 1.488 42.407 40.800 0.199 0.000 1.198 40 D HN 0.112 nan 8.370 nan 0.000 0.437 41 A N 3.242 126.159 122.820 0.162 0.000 2.024 41 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 41 A C 2.099 179.720 177.584 0.062 0.000 1.164 41 A CA 1.941 54.022 52.037 0.072 0.000 0.643 41 A CB -0.601 18.416 19.000 0.028 0.000 0.806 41 A HN 0.593 nan 8.150 nan 0.000 0.451 42 V N -4.568 115.413 119.914 0.112 0.000 3.306 42 V HA 0.194 4.314 4.120 -0.001 0.000 0.264 42 V C 1.044 177.216 176.094 0.131 0.000 1.149 42 V CA -0.071 62.284 62.300 0.091 0.000 1.143 42 V CB -1.338 30.533 31.823 0.080 0.000 0.767 42 V HN 0.299 nan 8.190 nan 0.000 0.476 43 F N 5.310 125.286 119.950 0.044 0.000 2.571 43 F HA 0.321 4.847 4.527 -0.002 0.000 0.390 43 F C -1.587 174.224 175.800 0.018 0.000 1.043 43 F CA -2.703 55.325 58.000 0.046 0.000 1.164 43 F CB 0.492 39.553 39.000 0.101 0.000 1.049 43 F HN 0.149 nan 8.300 nan 0.000 0.552 44 P HA 0.085 nan 4.420 nan 0.000 0.225 44 P C 0.475 177.636 177.300 -0.233 0.000 1.813 44 P CA 0.336 63.296 63.100 -0.233 0.000 1.013 44 P CB -0.635 30.931 31.700 -0.224 0.000 1.961 45 I N -2.682 117.812 120.570 -0.127 0.000 4.018 45 I HA 0.478 4.647 4.170 -0.001 0.000 0.337 45 I C 0.605 176.717 176.117 -0.008 0.000 1.327 45 I CA -0.300 60.971 61.300 -0.049 0.000 1.100 45 I CB 0.037 38.074 38.000 0.062 0.000 1.025 45 I HN 0.222 nan 8.210 nan 0.000 0.396 46 G N 1.247 110.028 108.800 -0.032 0.000 2.712 46 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.683 46 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.683 46 G C -0.594 174.278 174.900 -0.047 0.000 1.320 46 G CA -0.347 44.739 45.100 -0.024 0.000 0.847 46 G HN 0.278 nan 8.290 nan 0.000 0.553 47 S N 0.380 116.052 115.700 -0.046 0.000 2.565 47 S HA 0.546 5.015 4.470 -0.001 0.000 0.276 47 S C 0.224 174.836 174.600 0.020 0.000 1.326 47 S CA -0.443 57.702 58.200 -0.091 0.000 1.045 47 S CB 0.347 63.519 63.200 -0.048 0.000 0.918 47 S HN 0.509 nan 8.310 nan 0.000 0.505 48 Y N 1.556 121.856 120.300 -0.000 0.000 2.607 48 Y HA 0.058 4.607 4.550 -0.001 0.000 0.348 48 Y C 2.142 177.953 175.900 -0.147 0.000 1.261 48 Y CA -0.508 57.537 58.100 -0.092 0.000 1.480 48 Y CB -0.238 38.162 38.460 -0.099 0.000 1.358 48 Y HN 0.749 nan 8.280 nan 0.000 0.630 49 T N -3.313 111.174 114.554 -0.112 0.000 3.105 49 T HA 0.043 4.392 4.350 -0.001 0.000 0.253 49 T C 0.988 175.701 174.700 0.021 0.000 1.047 49 T CA 0.011 62.096 62.100 -0.025 0.000 0.944 49 T CB -0.386 68.475 68.868 -0.012 0.000 1.016 49 T HN 0.625 nan 8.240 nan 0.000 0.544 50 H N 2.439 121.633 119.070 0.206 0.000 2.422 50 H HA -0.063 4.492 4.556 -0.002 0.000 0.298 50 H C 2.695 178.144 175.328 0.201 0.000 1.098 50 H CA 1.535 57.688 56.048 0.176 0.000 1.315 50 H CB -0.626 29.192 29.762 0.093 0.000 1.382 50 H HN 0.659 nan 8.280 nan 0.000 0.523 51 S N 0.790 116.649 115.700 0.264 0.000 2.420 51 S HA -0.225 4.245 4.470 -0.001 0.000 0.237 51 S C 2.057 176.778 174.600 0.203 0.000 1.023 51 S CA 1.001 59.318 58.200 0.196 0.000 0.991 51 S CB -0.976 62.306 63.200 0.137 0.000 0.792 51 S HN 0.299 nan 8.310 nan 0.000 0.488 52 F N 3.039 123.056 119.950 0.112 0.000 2.043 52 F HA -0.001 4.525 4.527 -0.002 0.000 0.297 52 F C 2.507 178.386 175.800 0.132 0.000 1.121 52 F CA 1.805 59.868 58.000 0.104 0.000 1.199 52 F CB -0.931 38.127 39.000 0.096 0.000 0.968 52 F HN 0.344 nan 8.300 nan 0.000 0.478 53 G N -0.949 108.078 108.800 0.379 0.000 2.623 53 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.214 53 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.214 53 G C 1.375 176.472 174.900 0.329 0.000 1.138 53 G CA 0.611 45.920 45.100 0.348 0.000 0.794 53 G HN 0.398 nan 8.290 nan 0.000 0.535 54 L N 1.183 122.540 121.223 0.223 0.000 2.240 54 L HA 0.138 4.477 4.340 -0.001 0.000 0.211 54 L C 2.723 179.607 176.870 0.023 0.000 1.106 54 L CA 1.954 56.816 54.840 0.037 0.000 0.793 54 L CB -0.375 41.657 42.059 -0.045 0.000 0.927 54 L HN 0.513 nan 8.230 nan 0.000 0.446 55 E N -1.117 119.092 120.200 0.015 0.000 2.153 55 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 55 E C 1.762 178.344 176.600 -0.029 0.000 0.988 55 E CA 1.613 57.994 56.400 -0.031 0.000 0.811 55 E CB -0.901 28.756 29.700 -0.072 0.000 0.746 55 E HN 0.620 nan 8.360 nan 0.000 0.466 56 T N -1.547 113.000 114.554 -0.011 0.000 2.821 56 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 56 T C 1.661 176.299 174.700 -0.103 0.000 1.046 56 T CA 0.986 63.043 62.100 -0.072 0.000 1.139 56 T CB -0.640 68.160 68.868 -0.113 0.000 0.871 56 T HN 0.251 nan 8.240 nan 0.000 0.454 57 Y N 1.197 121.436 120.300 -0.102 0.000 2.224 57 Y HA 0.104 4.653 4.550 -0.003 0.000 0.289 57 Y C 2.250 178.070 175.900 -0.134 0.000 1.146 57 Y CA 0.630 58.651 58.100 -0.132 0.000 1.182 57 Y CB -0.535 37.771 38.460 -0.258 0.000 0.983 57 Y HN 0.193 nan 8.280 nan 0.000 0.524 58 I N -0.423 120.148 120.570 0.002 0.000 2.233 58 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 58 I C 2.329 178.427 176.117 -0.032 0.000 1.093 58 I CA 1.367 62.648 61.300 -0.031 0.000 1.380 58 I CB -0.593 37.379 38.000 -0.047 0.000 1.067 58 I HN 0.180 nan 8.210 nan 0.000 0.413 59 Q N 0.024 119.800 119.800 -0.040 0.000 2.124 59 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 59 Q C 1.834 177.807 176.000 -0.047 0.000 0.977 59 Q CA 1.224 57.001 55.803 -0.043 0.000 0.850 59 Q CB -0.191 28.518 28.738 -0.049 0.000 0.901 59 Q HN 0.466 nan 8.270 nan 0.000 0.429 60 Q N 0.277 120.040 119.800 -0.062 0.000 2.365 60 Q HA 0.057 4.396 4.340 -0.001 0.000 0.203 60 Q C -0.560 175.413 176.000 -0.045 0.000 0.929 60 Q CA 0.224 55.988 55.803 -0.066 0.000 0.948 60 Q CB 0.247 28.921 28.738 -0.107 0.000 1.043 60 Q HN 0.167 nan 8.270 nan 0.000 0.505 61 K N -0.295 120.087 120.400 -0.029 0.000 3.125 61 K HA -0.229 4.090 4.320 -0.001 0.000 0.268 61 K C 0.252 176.853 176.600 0.002 0.000 1.078 61 K CA 0.370 56.648 56.287 -0.014 0.000 0.775 61 K CB -0.694 31.797 32.500 -0.015 0.000 1.253 61 K HN 0.084 nan 8.250 nan 0.000 0.486 62 K N -0.148 120.266 120.400 0.023 0.000 2.244 62 K HA 0.095 4.414 4.320 -0.001 0.000 0.200 62 K C 0.789 177.433 176.600 0.073 0.000 1.052 62 K CA 0.578 56.908 56.287 0.073 0.000 0.980 62 K CB 0.637 33.228 32.500 0.153 0.000 0.838 62 K HN 0.057 nan 8.250 nan 0.000 0.481 63 V N 3.106 123.042 119.914 0.038 0.000 2.311 63 V HA 0.131 4.251 4.120 -0.001 0.000 0.275 63 V C 0.795 176.875 176.094 -0.024 0.000 1.022 63 V CA -0.024 62.264 62.300 -0.021 0.000 0.830 63 V CB 1.071 32.808 31.823 -0.144 0.000 1.012 63 V HN 0.422 nan 8.190 nan 0.000 0.452 64 T N 0.132 114.680 114.554 -0.011 0.000 3.041 64 T HA 0.258 4.607 4.350 -0.001 0.000 0.276 64 T C 0.306 175.000 174.700 -0.010 0.000 0.948 64 T CA 0.113 62.206 62.100 -0.010 0.000 0.885 64 T CB 0.177 69.043 68.868 -0.003 0.000 1.175 64 T HN 0.652 nan 8.240 nan 0.000 0.529 65 N N 0.695 119.390 118.700 -0.008 0.000 3.308 65 N HA 0.239 4.978 4.740 -0.001 0.000 0.276 65 N C 0.463 175.970 175.510 -0.006 0.000 1.533 65 N CA -0.539 52.507 53.050 -0.006 0.000 0.878 65 N CB 1.175 39.660 38.487 -0.003 0.000 1.566 65 N HN 0.118 nan 8.380 nan 0.000 0.546 66 K N -0.538 119.858 120.400 -0.006 0.000 2.097 66 K HA -0.009 4.310 4.320 -0.001 0.000 0.205 66 K C 0.679 177.276 176.600 -0.006 0.000 1.050 66 K CA 1.562 57.844 56.287 -0.007 0.000 0.938 66 K CB -0.166 32.329 32.500 -0.009 0.000 0.718 66 K HN 0.457 nan 8.250 nan 0.000 0.442 67 E N 1.500 121.698 120.200 -0.003 0.000 2.047 67 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 67 E C 2.239 178.844 176.600 0.008 0.000 0.987 67 E CA 1.983 58.382 56.400 -0.001 0.000 0.799 67 E CB -0.135 29.565 29.700 -0.000 0.000 0.752 67 E HN 0.572 nan 8.360 nan 0.000 0.449 68 S N 0.432 116.141 115.700 0.015 0.000 2.406 68 S HA -0.006 4.463 4.470 -0.001 0.000 0.228 68 S C 2.204 176.830 174.600 0.044 0.000 1.020 68 S CA 0.727 58.946 58.200 0.031 0.000 0.965 68 S CB -0.274 62.945 63.200 0.031 0.000 0.798 68 S HN 0.272 nan 8.310 nan 0.000 0.488 69 A N 2.154 124.988 122.820 0.023 0.000 1.877 69 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 69 A C 2.218 179.839 177.584 0.063 0.000 1.186 69 A CA 1.563 53.624 52.037 0.039 0.000 0.620 69 A CB -0.952 18.052 19.000 0.006 0.000 0.822 69 A HN 0.501 nan 8.150 nan 0.000 0.443 70 L N -0.150 121.083 121.223 0.016 0.000 2.012 70 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 70 L C 2.191 179.052 176.870 -0.015 0.000 1.073 70 L CA 2.413 57.244 54.840 -0.015 0.000 0.748 70 L CB -0.665 41.374 42.059 -0.033 0.000 0.891 70 L HN 0.347 nan 8.230 nan 0.000 0.431 71 E N -1.060 119.145 120.200 0.007 0.000 2.077 71 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 71 E C 2.129 178.729 176.600 -0.000 0.000 0.989 71 E CA 1.688 58.090 56.400 0.004 0.000 0.800 71 E CB -0.759 28.954 29.700 0.021 0.000 0.746 71 E HN 0.703 nan 8.360 nan 0.000 0.452 72 Y N 1.347 121.590 120.300 -0.095 0.000 2.128 72 Y HA -0.194 4.356 4.550 -0.001 0.000 0.284 72 Y C 2.181 177.988 175.900 -0.154 0.000 1.154 72 Y CA 1.524 59.525 58.100 -0.164 0.000 1.149 72 Y CB -0.384 37.941 38.460 -0.225 0.000 0.976 72 Y HN -0.057 nan 8.280 nan 0.000 0.505 73 L N 0.174 121.309 121.223 -0.148 0.000 2.056 73 L HA -0.218 4.121 4.340 -0.001 0.000 0.207 73 L C 2.502 179.229 176.870 -0.238 0.000 1.078 73 L CA 1.694 56.389 54.840 -0.242 0.000 0.749 73 L CB -0.547 41.457 42.059 -0.092 0.000 0.901 73 L HN 0.127 nan 8.230 nan 0.000 0.433 74 K N 0.058 120.364 120.400 -0.157 0.000 2.063 74 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 74 K C 2.234 178.763 176.600 -0.120 0.000 1.048 74 K CA 1.488 57.704 56.287 -0.117 0.000 0.928 74 K CB -0.296 32.154 32.500 -0.083 0.000 0.713 74 K HN 0.302 nan 8.250 nan 0.000 0.442 75 A N 1.459 124.184 122.820 -0.158 0.000 1.930 75 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 75 A C 1.899 179.380 177.584 -0.172 0.000 1.175 75 A CA 1.928 53.882 52.037 -0.137 0.000 0.627 75 A CB -0.652 18.269 19.000 -0.132 0.000 0.815 75 A HN 0.379 nan 8.150 nan 0.000 0.443 76 N N -0.218 118.279 118.700 -0.339 0.000 2.142 76 N HA -0.051 4.689 4.740 -0.001 0.000 0.186 76 N C 1.563 177.010 175.510 -0.106 0.000 1.023 76 N CA 1.280 54.146 53.050 -0.307 0.000 0.852 76 N CB -0.327 37.811 38.487 -0.582 0.000 0.998 76 N HN 0.429 nan 8.380 nan 0.000 0.424 77 L N -0.104 121.044 121.223 -0.124 0.000 2.131 77 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 77 L C 1.950 178.898 176.870 0.130 0.000 1.092 77 L CA 1.338 56.186 54.840 0.013 0.000 0.759 77 L CB -0.403 41.636 42.059 -0.033 0.000 0.903 77 L HN 0.360 nan 8.230 nan 0.000 0.435 78 S N -2.281 113.458 115.700 0.065 0.000 2.575 78 S HA 0.057 4.526 4.470 -0.001 0.000 0.215 78 S C 1.267 175.980 174.600 0.190 0.000 0.966 78 S CA 0.139 58.398 58.200 0.099 0.000 0.911 78 S CB 0.056 63.294 63.200 0.063 0.000 0.780 78 S HN 0.475 nan 8.310 nan 0.000 0.514 79 S N 1.349 117.152 115.700 0.171 0.000 3.769 79 S HA 0.250 4.719 4.470 -0.001 0.000 0.183 79 S C 1.580 176.338 174.600 0.264 0.000 0.903 79 S CA -0.090 58.237 58.200 0.211 0.000 1.413 79 S CB -0.676 62.576 63.200 0.087 0.000 0.753 79 S HN 0.247 nan 8.310 nan 0.000 0.773 80 Q N -0.147 119.759 119.800 0.177 0.000 2.135 80 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 80 Q C 1.965 178.073 176.000 0.180 0.000 0.981 80 Q CA 1.678 57.585 55.803 0.174 0.000 0.856 80 Q CB -0.336 28.491 28.738 0.148 0.000 0.902 80 Q HN 0.628 nan 8.270 nan 0.000 0.425 81 F N 0.471 120.453 119.950 0.053 0.000 2.171 81 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 81 F C 1.784 177.590 175.800 0.010 0.000 1.090 81 F CA 1.066 59.079 58.000 0.022 0.000 1.293 81 F CB -0.139 38.831 39.000 -0.051 0.000 1.013 81 F HN 0.198 nan 8.300 nan 0.000 0.486 82 L N -0.564 120.672 121.223 0.021 0.000 2.049 82 L HA -0.121 4.218 4.340 -0.001 0.000 0.203 82 L C 1.804 178.526 176.870 -0.247 0.000 1.074 82 L CA 1.947 56.687 54.840 -0.168 0.000 0.749 82 L CB -1.405 40.545 42.059 -0.182 0.000 0.907 82 L HN 0.158 nan 8.230 nan 0.000 0.439 83 Y N -0.832 119.440 120.300 -0.046 0.000 2.516 83 Y HA -0.024 4.529 4.550 0.004 0.000 0.291 83 Y C 2.120 177.999 175.900 -0.036 0.000 1.131 83 Y CA 1.246 59.330 58.100 -0.025 0.000 1.281 83 Y CB -0.256 38.212 38.460 0.013 0.000 1.013 83 Y HN 0.221 nan 8.280 nan 0.000 0.554 84 T N -1.743 112.843 114.554 0.053 0.000 3.234 84 T HA 0.068 4.418 4.350 -0.001 0.000 0.235 84 T C 0.530 175.159 174.700 -0.118 0.000 0.971 84 T CA -0.009 62.088 62.100 -0.004 0.000 1.292 84 T CB -0.017 68.868 68.868 0.029 0.000 0.994 84 T HN -0.100 nan 8.240 nan 0.000 0.412 88 S N 0.372 115.995 115.700 -0.129 0.000 2.382 88 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 88 S C 1.919 176.453 174.600 -0.111 0.000 1.027 88 S CA 1.674 59.817 58.200 -0.095 0.000 0.991 88 S CB -0.890 62.258 63.200 -0.086 0.000 0.823 88 S HN 0.493 nan 8.310 nan 0.000 0.469 89 L N 1.304 122.412 121.223 -0.192 0.000 2.012 89 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 89 L C 2.933 179.756 176.870 -0.078 0.000 1.073 89 L CA 1.996 56.725 54.840 -0.185 0.000 0.748 89 L CB -0.461 41.378 42.059 -0.367 0.000 0.891 89 L HN 0.324 nan 8.230 nan 0.000 0.431 90 K N 0.248 120.585 120.400 -0.105 0.000 2.032 90 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 90 K C 2.055 178.663 176.600 0.014 0.000 1.048 90 K CA 1.856 58.102 56.287 -0.068 0.000 0.927 90 K CB -0.343 32.097 32.500 -0.101 0.000 0.712 90 K HN 0.415 nan 8.250 nan 0.000 0.441 91 L N 0.764 121.983 121.223 -0.007 0.000 2.056 91 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 91 L C 2.693 179.578 176.870 0.024 0.000 1.078 91 L CA 1.877 56.725 54.840 0.013 0.000 0.749 91 L CB -0.864 41.196 42.059 0.003 0.000 0.901 91 L HN 0.371 nan 8.230 nan 0.000 0.433 92 T N -3.441 111.120 114.554 0.013 0.000 2.904 92 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 92 T C 1.813 176.520 174.700 0.011 0.000 1.059 92 T CA 0.859 62.956 62.100 -0.005 0.000 1.137 92 T CB -0.623 68.214 68.868 -0.052 0.000 0.879 92 T HN 0.348 nan 8.240 nan 0.000 0.467 93 Y N 2.120 122.375 120.300 -0.076 0.000 2.097 93 Y HA -0.109 4.440 4.550 -0.002 0.000 0.282 93 Y C 2.505 178.355 175.900 -0.083 0.000 1.152 93 Y CA 1.972 60.025 58.100 -0.079 0.000 1.136 93 Y CB -0.217 38.196 38.460 -0.079 0.000 0.975 93 Y HN 0.266 nan 8.280 nan 0.000 0.498 94 E N -0.706 119.607 120.200 0.189 0.000 2.110 94 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 94 E C 2.313 178.888 176.600 -0.041 0.000 0.988 94 E CA 1.395 57.847 56.400 0.087 0.000 0.804 94 E CB -0.174 29.577 29.700 0.084 0.000 0.745 94 E HN 0.362 nan 8.360 nan 0.000 0.458 95 S N 0.311 115.991 115.700 -0.035 0.000 2.406 95 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 95 S C 2.000 176.521 174.600 -0.131 0.000 1.020 95 S CA 0.721 58.892 58.200 -0.049 0.000 0.965 95 S CB 0.004 63.208 63.200 0.007 0.000 0.798 95 S HN 0.354 nan 8.310 nan 0.000 0.488 96 A N 1.564 124.277 122.820 -0.178 0.000 1.933 96 A HA 0.023 4.342 4.320 -0.001 0.000 0.218 96 A C 2.008 179.238 177.584 -0.591 0.000 1.175 96 A CA 1.013 52.821 52.037 -0.382 0.000 0.628 96 A CB -0.665 18.208 19.000 -0.211 0.000 0.814 96 A HN 0.462 nan 8.150 nan 0.000 0.444 97 L N -1.025 119.939 121.223 -0.432 0.000 2.191 97 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 97 L C 2.428 179.122 176.870 -0.294 0.000 1.103 97 L CA 1.297 55.917 54.840 -0.366 0.000 0.769 97 L CB -0.457 41.433 42.059 -0.281 0.000 0.908 97 L HN 0.497 nan 8.230 nan 0.000 0.438 98 Q N -0.420 119.229 119.800 -0.251 0.000 2.403 98 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 98 Q C -0.002 175.866 176.000 -0.220 0.000 0.932 98 Q CA -0.093 55.602 55.803 -0.180 0.000 0.945 98 Q CB 0.295 28.972 28.738 -0.102 0.000 1.045 98 Q HN 0.331 nan 8.270 nan 0.000 0.511 99 Q N 0.928 120.461 119.800 -0.445 0.000 2.453 99 Q HA -0.203 4.137 4.340 -0.001 0.000 0.294 99 Q C -0.839 175.140 176.000 -0.036 0.000 1.295 99 Q CA 0.484 55.944 55.803 -0.572 0.000 0.853 99 Q CB -1.016 27.535 28.738 -0.312 0.000 1.193 99 Q HN 0.220 nan 8.270 nan 0.000 0.461 100 D N 0.274 120.689 120.400 0.025 0.000 2.485 100 D HA 0.141 4.780 4.640 -0.001 0.000 0.256 100 D C 0.390 176.836 176.300 0.244 0.000 1.141 100 D CA -0.370 53.708 54.000 0.130 0.000 0.942 100 D CB 0.811 41.635 40.800 0.041 0.000 1.003 100 D HN 0.200 nan 8.370 nan 0.000 0.507 101 L N 4.084 125.500 121.223 0.322 0.000 2.083 101 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 101 L C 2.127 179.063 176.870 0.109 0.000 1.083 101 L CA 1.769 56.727 54.840 0.195 0.000 0.752 101 L CB -0.374 41.702 42.059 0.028 0.000 0.899 101 L HN 0.270 nan 8.230 nan 0.000 0.433 102 K N -0.468 119.983 120.400 0.085 0.000 2.063 102 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 102 K C 2.150 178.783 176.600 0.055 0.000 1.048 102 K CA 1.785 58.105 56.287 0.055 0.000 0.928 102 K CB -0.063 32.462 32.500 0.042 0.000 0.713 102 K HN 0.318 nan 8.250 nan 0.000 0.442 103 K N 0.290 120.726 120.400 0.060 0.000 2.097 103 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 103 K C 2.139 178.770 176.600 0.052 0.000 1.050 103 K CA 1.442 57.757 56.287 0.047 0.000 0.938 103 K CB -0.114 32.409 32.500 0.037 0.000 0.718 103 K HN 0.195 nan 8.250 nan 0.000 0.442 104 I N 1.266 121.880 120.570 0.073 0.000 2.179 104 I HA -0.309 3.861 4.170 -0.001 0.000 0.242 104 I C 2.156 178.326 176.117 0.089 0.000 1.088 104 I CA 1.304 62.647 61.300 0.071 0.000 1.357 104 I CB -0.264 37.784 38.000 0.079 0.000 1.051 104 I HN 0.116 nan 8.210 nan 0.000 0.409 105 L N 0.254 121.533 121.223 0.094 0.000 2.131 105 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 105 L C 2.654 179.554 176.870 0.050 0.000 1.092 105 L CA 1.404 56.290 54.840 0.076 0.000 0.759 105 L CB -1.157 40.931 42.059 0.049 0.000 0.903 105 L HN 0.333 nan 8.230 nan 0.000 0.435 106 G N -0.377 108.449 108.800 0.042 0.000 2.422 106 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 106 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 106 G C 1.606 176.523 174.900 0.029 0.000 1.146 106 G CA 0.781 45.899 45.100 0.030 0.000 0.769 106 G HN 0.174 nan 8.290 nan 0.000 0.547 107 V N 0.728 120.662 119.914 0.034 0.000 2.307 107 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 107 V C 2.674 178.787 176.094 0.032 0.000 1.045 107 V CA 2.182 64.499 62.300 0.028 0.000 1.024 107 V CB -0.499 31.339 31.823 0.024 0.000 0.651 107 V HN 0.464 nan 8.190 nan 0.000 0.449 108 E N -0.280 119.948 120.200 0.047 0.000 2.153 108 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 108 E C 2.234 178.855 176.600 0.034 0.000 0.988 108 E CA 1.374 57.804 56.400 0.050 0.000 0.811 108 E CB -0.095 29.652 29.700 0.080 0.000 0.746 108 E HN 0.707 nan 8.360 nan 0.000 0.466 109 E N 0.711 120.929 120.200 0.029 0.000 2.051 109 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 109 E C 2.145 178.755 176.600 0.017 0.000 0.991 109 E CA 1.133 57.545 56.400 0.020 0.000 0.799 109 E CB 0.146 29.856 29.700 0.017 0.000 0.748 109 E HN 0.035 nan 8.360 nan 0.000 0.449 110 V N 1.615 121.540 119.914 0.018 0.000 2.332 110 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 110 V C 1.850 177.955 176.094 0.018 0.000 1.055 110 V CA 1.336 63.647 62.300 0.017 0.000 1.038 110 V CB -0.411 31.422 31.823 0.018 0.000 0.651 110 V HN 0.236 nan 8.190 nan 0.000 0.450 114 S N -0.878 114.829 115.700 0.011 0.000 2.512 114 S HA 0.145 4.614 4.470 -0.001 0.000 0.216 114 S C 0.735 175.343 174.600 0.013 0.000 1.006 114 S CA 0.096 58.304 58.200 0.014 0.000 0.915 114 S CB 0.588 63.799 63.200 0.019 0.000 0.824 114 S HN 0.179 nan 8.310 nan 0.000 0.497 115 T N 2.972 117.530 114.554 0.006 0.000 2.761 115 T HA 0.461 4.811 4.350 -0.001 0.000 0.296 115 T C -0.204 174.489 174.700 -0.012 0.000 0.934 115 T CA 0.109 62.206 62.100 -0.004 0.000 1.091 115 T CB 0.915 69.774 68.868 -0.013 0.000 0.896 115 T HN -0.006 nan 8.240 nan 0.000 0.515 116 S N 4.074 119.768 115.700 -0.011 0.000 2.548 116 S HA 0.678 5.147 4.470 -0.001 0.000 0.286 116 S C -2.147 172.431 174.600 -0.036 0.000 1.098 116 S CA -1.091 57.103 58.200 -0.010 0.000 0.930 116 S CB 1.718 64.932 63.200 0.023 0.000 1.070 116 S HN 0.590 nan 8.310 nan 0.000 0.480 120 L N 2.426 123.441 121.223 -0.346 0.000 2.093 120 L HA 0.106 4.446 4.340 -0.001 0.000 0.208 120 L C 2.595 179.354 176.870 -0.185 0.000 1.085 120 L CA 1.802 56.389 54.840 -0.422 0.000 0.755 120 L CB -0.446 41.204 42.059 -0.682 0.000 0.904 120 L HN 0.146 nan 8.230 nan 0.000 0.435 121 R N -0.112 120.311 120.500 -0.128 0.000 2.080 121 R HA -0.172 4.167 4.340 -0.001 0.000 0.236 121 R C 2.252 178.531 176.300 -0.035 0.000 1.137 121 R CA 2.263 58.327 56.100 -0.060 0.000 0.943 121 R CB -0.799 29.477 30.300 -0.040 0.000 0.846 121 R HN 0.458 nan 8.270 nan 0.000 0.431 122 L N 0.292 121.495 121.223 -0.033 0.000 2.012 122 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 122 L C 2.799 179.667 176.870 -0.003 0.000 1.073 122 L CA 1.577 56.411 54.840 -0.011 0.000 0.748 122 L CB -0.599 41.457 42.059 -0.004 0.000 0.891 122 L HN 0.245 nan 8.230 nan 0.000 0.431 123 A N 0.095 122.905 122.820 -0.015 0.000 1.902 123 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 123 A C 2.069 179.664 177.584 0.019 0.000 1.181 123 A CA 1.923 53.963 52.037 0.004 0.000 0.623 123 A CB -0.563 18.435 19.000 -0.004 0.000 0.818 123 A HN 0.445 nan 8.150 nan 0.000 0.443 124 N N -0.359 118.344 118.700 0.004 0.000 2.120 124 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 124 N C 1.882 177.424 175.510 0.054 0.000 1.024 124 N CA 1.527 54.596 53.050 0.032 0.000 0.852 124 N CB -0.509 37.987 38.487 0.016 0.000 1.003 124 N HN 0.763 nan 8.380 nan 0.000 0.424 125 Q N 1.192 121.015 119.800 0.037 0.000 2.020 125 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 125 Q C 1.561 177.594 176.000 0.054 0.000 0.982 125 Q CA 1.388 57.217 55.803 0.044 0.000 0.838 125 Q CB 0.064 28.817 28.738 0.025 0.000 0.899 125 Q HN 0.265 nan 8.270 nan 0.000 0.423 126 K N 0.167 120.593 120.400 0.043 0.000 2.074 126 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 126 K C 2.136 178.776 176.600 0.067 0.000 1.048 126 K CA 1.444 57.758 56.287 0.045 0.000 0.926 126 K CB -0.257 32.263 32.500 0.033 0.000 0.713 126 K HN 0.175 nan 8.250 nan 0.000 0.444 127 L N 0.577 121.850 121.223 0.083 0.000 2.093 127 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 127 L C 2.163 179.130 176.870 0.162 0.000 1.085 127 L CA 1.851 56.759 54.840 0.113 0.000 0.755 127 L CB -0.802 41.335 42.059 0.131 0.000 0.904 127 L HN 0.214 nan 8.230 nan 0.000 0.435 128 G N -0.429 108.471 108.800 0.167 0.000 2.404 128 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.215 128 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.215 128 G C 1.306 176.346 174.900 0.234 0.000 1.174 128 G CA 0.848 46.079 45.100 0.219 0.000 0.780 128 G HN 0.678 nan 8.290 nan 0.000 0.537 129 N N -0.218 118.568 118.700 0.143 0.000 2.244 129 N HA -0.077 4.663 4.740 -0.001 0.000 0.183 129 N C 2.158 177.742 175.510 0.123 0.000 1.016 129 N CA 0.888 54.004 53.050 0.110 0.000 0.866 129 N CB -0.290 38.228 38.487 0.051 0.000 0.980 129 N HN 0.276 nan 8.380 nan 0.000 0.430 130 R N -0.996 119.574 120.500 0.117 0.000 2.115 130 R HA -0.038 4.301 4.340 -0.001 0.000 0.226 130 R C 1.798 178.159 176.300 0.101 0.000 1.100 130 R CA 1.116 57.259 56.100 0.071 0.000 0.980 130 R CB -0.481 29.837 30.300 0.031 0.000 0.875 130 R HN 0.268 nan 8.270 nan 0.000 0.445 131 F N 1.746 121.747 119.950 0.085 0.000 2.065 131 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 131 F C 1.991 177.938 175.800 0.245 0.000 1.112 131 F CA 1.625 59.743 58.000 0.197 0.000 1.212 131 F CB -0.229 38.921 39.000 0.250 0.000 0.975 131 F HN -0.127 nan 8.300 nan 0.000 0.476 132 I N 0.216 121.006 120.570 0.368 0.000 2.163 132 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 132 I C 2.299 178.505 176.117 0.148 0.000 1.085 132 I CA 1.747 63.245 61.300 0.330 0.000 1.347 132 I CB -0.534 37.650 38.000 0.307 0.000 1.044 132 I HN 0.133 nan 8.210 nan 0.000 0.408 133 K N -0.033 120.415 120.400 0.079 0.000 2.217 133 K HA -0.078 4.242 4.320 -0.001 0.000 0.202 133 K C 2.044 178.621 176.600 -0.039 0.000 1.051 133 K CA 1.457 57.757 56.287 0.022 0.000 0.952 133 K CB -0.136 32.368 32.500 0.008 0.000 0.736 133 K HN 0.302 nan 8.250 nan 0.000 0.453 134 T N 1.756 116.241 114.554 -0.115 0.000 2.777 134 T HA -0.061 4.288 4.350 -0.001 0.000 0.266 134 T C 1.783 176.405 174.700 -0.130 0.000 1.040 134 T CA 0.873 62.832 62.100 -0.236 0.000 1.141 134 T CB -0.105 68.415 68.868 -0.581 0.000 0.868 134 T HN 0.100 nan 8.240 nan 0.000 0.444 135 L N 0.744 121.912 121.223 -0.090 0.000 2.046 135 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 135 L C 2.889 179.771 176.870 0.020 0.000 1.077 135 L CA 1.444 56.264 54.840 -0.034 0.000 0.747 135 L CB -0.551 41.439 42.059 -0.115 0.000 0.896 135 L HN 0.325 nan 8.230 nan 0.000 0.432 136 Q N -0.148 119.681 119.800 0.049 0.000 2.167 136 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 136 Q C 1.224 177.244 176.000 0.033 0.000 0.970 136 Q CA 0.695 56.538 55.803 0.067 0.000 0.855 136 Q CB -0.120 28.670 28.738 0.085 0.000 0.911 136 Q HN 0.534 nan 8.270 nan 0.000 0.438 140 E N 0.407 120.655 120.200 0.080 0.000 2.479 140 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 140 E C -0.524 176.208 176.600 0.219 0.000 1.049 140 E CA -0.112 56.370 56.400 0.137 0.000 0.870 140 E CB 0.635 30.397 29.700 0.103 0.000 0.944 140 E HN 0.302 nan 8.360 nan 0.000 0.492 141 L N 1.666 122.962 121.223 0.121 0.000 2.272 141 L HA 0.295 4.634 4.340 -0.001 0.000 0.289 141 L C -0.521 176.373 176.870 0.041 0.000 1.032 141 L CA -0.389 54.490 54.840 0.065 0.000 0.810 141 L CB 1.098 43.187 42.059 0.050 0.000 1.205 141 L HN -0.232 nan 8.230 nan 0.000 0.422 145 E N -0.222 120.064 120.200 0.144 0.000 2.077 145 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 145 E C 1.954 178.653 176.600 0.165 0.000 0.989 145 E CA 1.236 57.717 56.400 0.135 0.000 0.800 145 E CB -0.068 29.698 29.700 0.110 0.000 0.746 145 E HN 0.427 nan 8.360 nan 0.000 0.452 146 F N 0.480 120.483 119.950 0.088 0.000 2.113 146 F HA -0.145 4.381 4.527 -0.002 0.000 0.297 146 F C 2.225 178.109 175.800 0.140 0.000 1.103 146 F CA 0.990 59.040 58.000 0.083 0.000 1.248 146 F CB -0.351 38.675 39.000 0.044 0.000 0.999 146 F HN -0.050 nan 8.300 nan 0.000 0.475 147 F N 1.341 121.400 119.950 0.183 0.000 2.134 147 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 147 F C 2.167 178.038 175.800 0.119 0.000 1.097 147 F CA 1.853 59.959 58.000 0.176 0.000 1.264 147 F CB -0.613 38.509 39.000 0.203 0.000 1.001 147 F HN -0.073 nan 8.300 nan 0.000 0.479 148 N N 0.890 119.733 118.700 0.238 0.000 2.104 148 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 148 N C 2.004 177.471 175.510 -0.071 0.000 1.024 148 N CA 1.549 54.662 53.050 0.105 0.000 0.853 148 N CB -0.948 37.606 38.487 0.112 0.000 1.008 148 N HN 0.426 nan 8.380 nan 0.000 0.424 149 A N 0.302 123.046 122.820 -0.127 0.000 1.902 149 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 149 A C 2.171 179.588 177.584 -0.279 0.000 1.181 149 A CA 1.175 53.091 52.037 -0.201 0.000 0.623 149 A CB -0.978 17.878 19.000 -0.240 0.000 0.818 149 A HN 0.435 nan 8.150 nan 0.000 0.443 150 Y N 0.791 120.784 120.300 -0.511 0.000 2.145 150 Y HA -0.103 4.446 4.550 -0.002 0.000 0.286 150 Y C 2.542 178.216 175.900 -0.376 0.000 1.145 150 Y CA 1.334 59.141 58.100 -0.488 0.000 1.148 150 Y CB -0.669 37.441 38.460 -0.583 0.000 0.981 150 Y HN 0.280 nan 8.280 nan 0.000 0.507 151 A N 0.303 122.736 122.820 -0.644 0.000 1.972 151 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 151 A C 2.057 179.429 177.584 -0.354 0.000 1.169 151 A CA 1.703 53.407 52.037 -0.556 0.000 0.635 151 A CB -0.559 18.281 19.000 -0.266 0.000 0.810 151 A HN 0.590 nan 8.150 nan 0.000 0.446 152 Q N -0.475 119.171 119.800 -0.257 0.000 2.230 152 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 152 Q C 1.413 177.302 176.000 -0.186 0.000 0.963 152 Q CA 1.041 56.739 55.803 -0.175 0.000 0.866 152 Q CB -0.063 28.603 28.738 -0.120 0.000 0.931 152 Q HN 0.558 nan 8.270 nan 0.000 0.452 153 K N -0.191 120.062 120.400 -0.245 0.000 2.367 153 K HA 0.084 4.403 4.320 -0.001 0.000 0.195 153 K C 0.648 177.123 176.600 -0.207 0.000 1.060 153 K CA 0.043 56.218 56.287 -0.187 0.000 1.022 153 K CB 0.582 32.990 32.500 -0.153 0.000 0.894 153 K HN 0.031 nan 8.250 nan 0.000 0.540 154 T N 1.297 115.638 114.554 -0.355 0.000 2.888 154 T HA 0.073 4.422 4.350 -0.001 0.000 0.301 154 T C 0.928 175.525 174.700 -0.173 0.000 1.001 154 T CA 0.457 62.366 62.100 -0.318 0.000 1.147 154 T CB 0.686 69.180 68.868 -0.624 0.000 0.931 154 T HN 0.099 nan 8.240 nan 0.000 0.541 155 K N 2.627 122.973 120.400 -0.091 0.000 2.287 155 K HA 0.154 4.473 4.320 -0.001 0.000 0.199 155 K C 0.077 176.659 176.600 -0.030 0.000 1.061 155 K CA 0.267 56.521 56.287 -0.054 0.000 0.976 155 K CB 0.579 33.059 32.500 -0.033 0.000 0.898 155 K HN 0.555 nan 8.250 nan 0.000 0.492 156 D N 2.091 122.484 120.400 -0.011 0.000 2.613 156 D HA 0.166 4.805 4.640 -0.001 0.000 0.312 156 D C -2.658 173.668 176.300 0.043 0.000 1.202 156 D CA -1.134 52.874 54.000 0.014 0.000 0.825 156 D CB 1.477 42.287 40.800 0.017 0.000 1.113 156 D HN 0.057 nan 8.370 nan 0.000 0.502 157 P HA 0.042 nan 4.420 nan 0.000 0.272 157 P C 0.125 177.497 177.300 0.121 0.000 1.223 157 P CA 0.079 63.248 63.100 0.116 0.000 0.784 157 P CB 1.220 32.983 31.700 0.106 0.000 0.923 158 T N -3.156 111.484 114.554 0.142 0.000 2.916 158 T HA 0.217 4.566 4.350 -0.001 0.000 0.292 158 T C 1.116 175.913 174.700 0.162 0.000 1.064 158 T CA -0.514 61.662 62.100 0.127 0.000 1.011 158 T CB 1.108 70.020 68.868 0.073 0.000 1.152 158 T HN 0.550 nan 8.240 nan 0.000 0.510 159 H N 0.627 119.714 119.070 0.028 0.000 2.319 159 H HA -0.121 4.435 4.556 -0.001 0.000 0.299 159 H C 2.215 177.409 175.328 -0.224 0.000 1.092 159 H CA 1.622 57.626 56.048 -0.073 0.000 1.302 159 H CB -0.254 29.514 29.762 0.009 0.000 1.373 159 H HN 0.768 nan 8.280 nan 0.000 0.497 160 A N 0.165 122.852 122.820 -0.222 0.000 1.898 160 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 160 A C 2.616 180.051 177.584 -0.248 0.000 1.181 160 A CA 2.198 53.944 52.037 -0.485 0.000 0.620 160 A CB -1.100 17.627 19.000 -0.456 0.000 0.819 160 A HN 0.719 nan 8.150 nan 0.000 0.442 161 T N -2.883 111.616 114.554 -0.092 0.000 2.777 161 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 161 T C 2.022 176.731 174.700 0.016 0.000 1.040 161 T CA 1.761 63.846 62.100 -0.026 0.000 1.141 161 T CB -0.590 68.298 68.868 0.033 0.000 0.868 161 T HN 0.266 nan 8.240 nan 0.000 0.444 162 S N 0.720 116.500 115.700 0.134 0.000 2.368 162 S HA -0.023 4.446 4.470 -0.001 0.000 0.224 162 S C 1.611 176.402 174.600 0.319 0.000 1.029 162 S CA 1.055 59.452 58.200 0.328 0.000 0.988 162 S CB -0.677 62.862 63.200 0.565 0.000 0.838 162 S HN 0.664 nan 8.310 nan 0.000 0.462 163 Y N 2.446 122.618 120.300 -0.212 0.000 2.224 163 Y HA -0.074 4.475 4.550 -0.002 0.000 0.289 163 Y C 2.347 178.330 175.900 0.138 0.000 1.146 163 Y CA 1.255 59.238 58.100 -0.194 0.000 1.182 163 Y CB -0.851 37.262 38.460 -0.579 0.000 0.983 163 Y HN 0.232 nan 8.280 nan 0.000 0.524 164 G N -0.427 108.451 108.800 0.130 0.000 2.418 164 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 164 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 164 G C 1.630 176.588 174.900 0.097 0.000 1.158 164 G CA 1.481 46.655 45.100 0.124 0.000 0.771 164 G HN 0.361 nan 8.290 nan 0.000 0.545 165 V N 0.745 120.690 119.914 0.052 0.000 2.358 165 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 165 V C 2.336 178.605 176.094 0.292 0.000 1.047 165 V CA 1.794 64.126 62.300 0.054 0.000 1.035 165 V CB -0.774 30.880 31.823 -0.282 0.000 0.658 165 V HN 0.435 nan 8.190 nan 0.000 0.452 166 F N 2.013 122.138 119.950 0.293 0.000 2.095 166 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 166 F C 2.279 178.020 175.800 -0.099 0.000 1.104 166 F CA 1.900 59.949 58.000 0.081 0.000 1.232 166 F CB -0.555 38.561 39.000 0.193 0.000 0.987 166 F HN 0.060 nan 8.300 nan 0.000 0.475 167 A N 0.727 123.409 122.820 -0.229 0.000 1.898 167 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 167 A C 2.429 179.859 177.584 -0.258 0.000 1.181 167 A CA 1.737 53.558 52.037 -0.359 0.000 0.620 167 A CB -1.622 17.309 19.000 -0.116 0.000 0.819 167 A HN 0.598 nan 8.150 nan 0.000 0.442 168 A N -0.454 122.147 122.820 -0.364 0.000 1.902 168 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 168 A C 2.422 179.772 177.584 -0.389 0.000 1.181 168 A CA 2.094 53.699 52.037 -0.720 0.000 0.623 168 A CB -0.881 17.540 19.000 -0.965 0.000 0.818 168 A HN 0.453 nan 8.150 nan 0.000 0.443 169 S N -0.312 115.242 115.700 -0.243 0.000 2.399 169 S HA -0.020 4.449 4.470 -0.001 0.000 0.231 169 S C 1.500 175.977 174.600 -0.204 0.000 1.022 169 S CA 1.268 59.387 58.200 -0.135 0.000 0.983 169 S CB -0.293 62.937 63.200 0.050 0.000 0.803 169 S HN 0.506 nan 8.310 nan 0.000 0.480 170 L N 0.416 121.442 121.223 -0.329 0.000 2.592 170 L HA 0.253 4.593 4.340 -0.001 0.000 0.227 170 L C 1.498 178.224 176.870 -0.240 0.000 1.127 170 L CA 0.282 54.929 54.840 -0.322 0.000 0.884 170 L CB -0.351 41.406 42.059 -0.503 0.000 1.065 170 L HN 0.477 nan 8.230 nan 0.000 0.457 171 G N 1.298 109.969 108.800 -0.215 0.000 2.160 171 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 171 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 171 G C 0.148 174.993 174.900 -0.092 0.000 1.022 171 G CA -0.238 44.778 45.100 -0.140 0.000 0.741 171 G HN 0.292 nan 8.290 nan 0.000 0.508 172 I N 0.951 121.460 120.570 -0.101 0.000 2.496 172 I HA 0.172 4.341 4.170 -0.001 0.000 0.285 172 I C 1.109 177.267 176.117 0.069 0.000 1.080 172 I CA -0.498 60.770 61.300 -0.053 0.000 1.404 172 I CB 0.942 38.867 38.000 -0.125 0.000 1.403 172 I HN 0.135 nan 8.210 nan 0.000 0.539 173 E N 5.110 125.322 120.200 0.019 0.000 2.452 173 E HA -0.086 4.263 4.350 -0.001 0.000 0.261 173 E C 0.684 177.227 176.600 -0.095 0.000 0.987 173 E CA -0.228 56.177 56.400 0.009 0.000 0.926 173 E CB 0.958 30.650 29.700 -0.014 0.000 0.934 173 E HN 0.522 nan 8.360 nan 0.000 0.452 174 L N 6.359 127.416 121.223 -0.276 0.000 1.989 174 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 174 L C 2.005 178.702 176.870 -0.289 0.000 1.071 174 L CA 2.053 56.519 54.840 -0.624 0.000 0.749 174 L CB -0.332 41.266 42.059 -0.770 0.000 0.890 174 L HN 0.553 nan 8.230 nan 0.000 0.431 175 K N -0.578 119.724 120.400 -0.162 0.000 2.097 175 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 175 K C 2.209 178.800 176.600 -0.015 0.000 1.049 175 K CA 1.652 57.890 56.287 -0.082 0.000 0.933 175 K CB -0.225 32.242 32.500 -0.055 0.000 0.717 175 K HN 0.319 nan 8.250 nan 0.000 0.442 176 K N 0.982 121.388 120.400 0.009 0.000 2.026 176 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 176 K C 2.167 178.886 176.600 0.198 0.000 1.048 176 K CA 1.340 57.696 56.287 0.114 0.000 0.929 176 K CB -0.142 32.406 32.500 0.079 0.000 0.713 176 K HN 0.123 nan 8.250 nan 0.000 0.439 177 A N 1.401 124.280 122.820 0.099 0.000 1.908 177 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 177 A C 2.157 179.929 177.584 0.314 0.000 1.181 177 A CA 1.492 53.656 52.037 0.211 0.000 0.627 177 A CB -0.681 18.357 19.000 0.063 0.000 0.818 177 A HN 0.343 nan 8.150 nan 0.000 0.445 178 L N -1.076 120.220 121.223 0.122 0.000 2.046 178 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 178 L C 2.791 179.725 176.870 0.106 0.000 1.077 178 L CA 1.843 56.737 54.840 0.090 0.000 0.747 178 L CB -0.456 41.590 42.059 -0.022 0.000 0.896 178 L HN 0.538 nan 8.230 nan 0.000 0.432 179 R N -0.789 119.761 120.500 0.083 0.000 2.083 179 R HA -0.194 4.145 4.340 -0.001 0.000 0.237 179 R C 2.398 178.700 176.300 0.003 0.000 1.137 179 R CA 1.639 57.739 56.100 0.001 0.000 0.951 179 R CB -0.372 29.919 30.300 -0.016 0.000 0.851 179 R HN 0.432 nan 8.270 nan 0.000 0.434 180 H N -1.229 117.887 119.070 0.076 0.000 2.353 180 H HA -0.179 4.376 4.556 -0.002 0.000 0.300 180 H C 1.898 177.267 175.328 0.069 0.000 1.090 180 H CA 1.897 58.011 56.048 0.110 0.000 1.327 180 H CB -0.332 29.536 29.762 0.176 0.000 1.383 180 H HN 0.340 nan 8.280 nan 0.000 0.508 181 Y N 1.531 121.836 120.300 0.009 0.000 2.145 181 Y HA -0.221 4.328 4.550 -0.002 0.000 0.286 181 Y C 2.575 178.359 175.900 -0.193 0.000 1.145 181 Y CA 1.186 59.120 58.100 -0.277 0.000 1.148 181 Y CB -0.498 37.617 38.460 -0.575 0.000 0.981 181 Y HN 0.063 nan 8.280 nan 0.000 0.507 182 L N -0.245 120.887 121.223 -0.152 0.000 2.017 182 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 182 L C 2.241 178.773 176.870 -0.563 0.000 1.073 182 L CA 2.154 56.809 54.840 -0.307 0.000 0.745 182 L CB -1.487 40.412 42.059 -0.267 0.000 0.894 182 L HN 0.452 nan 8.230 nan 0.000 0.432 183 Y N 0.251 120.227 120.300 -0.539 0.000 2.145 183 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 183 Y C 2.398 178.152 175.900 -0.244 0.000 1.145 183 Y CA 2.099 59.929 58.100 -0.451 0.000 1.148 183 Y CB -0.642 37.641 38.460 -0.296 0.000 0.981 183 Y HN 0.264 nan 8.280 nan 0.000 0.507 184 A N 0.170 122.861 122.820 -0.215 0.000 1.877 184 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 184 A C 2.083 179.545 177.584 -0.203 0.000 1.186 184 A CA 1.827 53.792 52.037 -0.120 0.000 0.620 184 A CB -0.654 18.384 19.000 0.063 0.000 0.822 184 A HN 0.557 nan 8.150 nan 0.000 0.443 185 Q N -0.448 119.080 119.800 -0.453 0.000 2.084 185 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 185 Q C 2.177 177.896 176.000 -0.469 0.000 0.978 185 Q CA 2.038 57.558 55.803 -0.472 0.000 0.844 185 Q CB -1.134 27.169 28.738 -0.726 0.000 0.898 185 Q HN 0.677 nan 8.270 nan 0.000 0.426 186 T N 0.625 114.846 114.554 -0.555 0.000 2.857 186 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 186 T C 1.969 176.480 174.700 -0.315 0.000 1.048 186 T CA 1.348 63.193 62.100 -0.424 0.000 1.139 186 T CB -0.214 68.521 68.868 -0.223 0.000 0.874 186 T HN 0.295 nan 8.240 nan 0.000 0.455 187 S N 1.393 116.818 115.700 -0.459 0.000 2.370 187 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 187 S C 1.081 175.616 174.600 -0.107 0.000 1.033 187 S CA 1.031 59.039 58.200 -0.320 0.000 1.011 187 S CB -0.582 62.381 63.200 -0.394 0.000 0.852 187 S HN 0.591 nan 8.310 nan 0.000 0.457 191 I N 1.951 122.521 120.570 -0.001 0.000 2.264 191 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 191 I C 2.289 178.414 176.117 0.012 0.000 1.111 191 I CA 2.349 63.654 61.300 0.008 0.000 1.382 191 I CB -1.343 36.663 38.000 0.011 0.000 1.060 191 I HN 0.510 nan 8.210 nan 0.000 0.418 192 N N 0.852 119.567 118.700 0.024 0.000 2.120 192 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 192 N C 2.015 177.529 175.510 0.007 0.000 1.024 192 N CA 1.771 54.837 53.050 0.027 0.000 0.852 192 N CB -0.266 38.257 38.487 0.060 0.000 1.003 192 N HN 0.304 nan 8.380 nan 0.000 0.424 193 C N -0.863 118.438 119.300 0.003 0.000 2.432 193 C HA -0.001 4.458 4.460 -0.001 0.000 0.277 193 C C 2.796 177.777 174.990 -0.015 0.000 1.249 193 C CA 0.522 59.529 59.018 -0.017 0.000 1.725 193 C CB -1.054 26.680 27.740 -0.011 0.000 2.028 193 C HN 0.295 nan 8.230 nan 0.000 0.477 194 V N 1.028 120.939 119.914 -0.006 0.000 2.332 194 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 194 V C 2.410 178.502 176.094 -0.005 0.000 1.055 194 V CA 1.981 64.279 62.300 -0.004 0.000 1.038 194 V CB -0.552 31.272 31.823 0.002 0.000 0.651 194 V HN 0.597 nan 8.190 nan 0.000 0.450 195 K N -0.531 119.867 120.400 -0.003 0.000 2.167 195 K HA -0.033 4.286 4.320 -0.001 0.000 0.203 195 K C 2.292 178.887 176.600 -0.008 0.000 1.052 195 K CA 1.438 57.723 56.287 -0.003 0.000 0.956 195 K CB -0.123 32.378 32.500 0.000 0.000 0.735 195 K HN 0.364 nan 8.250 nan 0.000 0.451 196 S N 0.292 115.984 115.700 -0.013 0.000 2.456 196 S HA -0.009 4.460 4.470 -0.001 0.000 0.224 196 S C 2.028 176.613 174.600 -0.026 0.000 1.035 196 S CA 0.243 58.431 58.200 -0.020 0.000 0.940 196 S CB 0.172 63.358 63.200 -0.025 0.000 0.799 196 S HN -0.022 nan 8.310 nan 0.000 0.508 197 V N 3.155 123.052 119.914 -0.028 0.000 2.261 197 V HA -0.043 4.077 4.120 -0.001 0.000 0.246 197 V C -1.299 174.782 176.094 -0.020 0.000 1.047 197 V CA 1.152 63.434 62.300 -0.029 0.000 1.015 197 V CB -1.691 30.114 31.823 -0.031 0.000 0.642 197 V HN 0.430 nan 8.190 nan 0.000 0.446 198 P HA 0.485 nan 4.420 nan 0.000 0.280 198 P C -0.957 176.336 177.300 -0.011 0.000 1.272 198 P CA -0.309 62.784 63.100 -0.013 0.000 0.819 198 P CB 1.440 33.134 31.700 -0.009 0.000 1.122 199 L N -0.227 120.990 121.223 -0.009 0.000 2.301 199 L HA 0.455 4.795 4.340 -0.001 0.000 0.264 199 L C 0.841 177.710 176.870 -0.003 0.000 1.016 199 L CA -1.035 53.801 54.840 -0.006 0.000 0.821 199 L CB 1.725 43.779 42.059 -0.007 0.000 1.346 199 L HN 0.446 nan 8.230 nan 0.000 0.429 200 S N -0.314 115.385 115.700 -0.002 0.000 2.584 200 S HA 0.079 4.548 4.470 -0.001 0.000 0.270 200 S C 0.671 175.273 174.600 0.004 0.000 1.346 200 S CA -0.539 57.662 58.200 0.001 0.000 1.018 200 S CB 1.101 64.302 63.200 0.001 0.000 0.899 200 S HN 0.598 nan 8.310 nan 0.000 0.542 201 Q N 1.465 121.269 119.800 0.007 0.000 2.124 201 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 201 Q C 1.681 177.688 176.000 0.012 0.000 0.977 201 Q CA 1.501 57.311 55.803 0.011 0.000 0.850 201 Q CB -0.786 27.960 28.738 0.014 0.000 0.901 201 Q HN 0.742 nan 8.270 nan 0.000 0.429 202 N N 1.153 119.858 118.700 0.009 0.000 2.166 202 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 202 N C 1.234 176.747 175.510 0.005 0.000 1.019 202 N CA 1.079 54.133 53.050 0.008 0.000 0.856 202 N CB -0.250 38.240 38.487 0.005 0.000 0.993 202 N HN 0.214 nan 8.380 nan 0.000 0.426 203 D N -0.176 120.226 120.400 0.002 0.000 2.144 203 D HA -0.044 4.595 4.640 -0.001 0.000 0.199 203 D C 1.932 178.231 176.300 -0.001 0.000 0.984 203 D CA 1.060 55.059 54.000 -0.002 0.000 0.834 203 D CB -0.625 40.173 40.800 -0.004 0.000 0.955 203 D HN 0.318 nan 8.370 nan 0.000 0.465 204 G N 0.538 109.340 108.800 0.004 0.000 2.418 204 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 204 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 204 G C 1.561 176.469 174.900 0.014 0.000 1.158 204 G CA 0.500 45.604 45.100 0.006 0.000 0.771 204 G HN 0.170 nan 8.290 nan 0.000 0.545 205 Q N 0.537 120.349 119.800 0.020 0.000 2.119 205 Q HA -0.020 4.319 4.340 -0.001 0.000 0.201 205 Q C 2.559 178.567 176.000 0.013 0.000 0.972 205 Q CA 1.079 56.899 55.803 0.028 0.000 0.847 205 Q CB -0.312 28.443 28.738 0.028 0.000 0.903 205 Q HN 0.503 nan 8.270 nan 0.000 0.433 206 K N 0.301 120.701 120.400 0.000 0.000 2.057 206 K HA -0.071 4.249 4.320 -0.001 0.000 0.207 206 K C 2.235 178.819 176.600 -0.028 0.000 1.049 206 K CA 0.943 57.223 56.287 -0.012 0.000 0.931 206 K CB -0.165 32.327 32.500 -0.013 0.000 0.714 206 K HN 0.158 nan 8.250 nan 0.000 0.440 207 I N 1.185 121.739 120.570 -0.027 0.000 2.179 207 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 207 I C 2.234 178.306 176.117 -0.075 0.000 1.088 207 I CA 1.263 62.534 61.300 -0.050 0.000 1.357 207 I CB -0.259 37.719 38.000 -0.037 0.000 1.051 207 I HN 0.113 nan 8.210 nan 0.000 0.409 208 L N -0.201 121.005 121.223 -0.029 0.000 2.083 208 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 208 L C 2.535 179.382 176.870 -0.038 0.000 1.083 208 L CA 0.964 55.806 54.840 0.003 0.000 0.752 208 L CB -0.478 41.657 42.059 0.127 0.000 0.899 208 L HN 0.283 nan 8.230 nan 0.000 0.433 209 L N -0.804 120.403 121.223 -0.026 0.000 2.017 209 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 209 L C 2.559 179.366 176.870 -0.104 0.000 1.073 209 L CA 1.754 56.569 54.840 -0.041 0.000 0.745 209 L CB -0.461 41.585 42.059 -0.022 0.000 0.894 209 L HN 0.066 nan 8.230 nan 0.000 0.432 210 S N -0.578 115.053 115.700 -0.114 0.000 2.419 210 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 210 S C 1.781 176.244 174.600 -0.228 0.000 1.016 210 S CA 1.183 59.301 58.200 -0.135 0.000 0.974 210 S CB -0.377 62.759 63.200 -0.106 0.000 0.786 210 S HN 0.433 nan 8.310 nan 0.000 0.492 211 L N 1.053 122.056 121.223 -0.365 0.000 2.599 211 L HA 0.039 4.378 4.340 -0.001 0.000 0.230 211 L C 2.315 178.618 176.870 -0.946 0.000 1.141 211 L CA 0.317 54.743 54.840 -0.691 0.000 0.877 211 L CB -0.316 41.177 42.059 -0.943 0.000 1.009 211 L HN 0.325 nan 8.230 nan 0.000 0.447 212 Q N -0.785 118.708 119.800 -0.511 0.000 2.084 212 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 212 Q C 2.444 178.383 176.000 -0.102 0.000 0.978 212 Q CA 1.813 57.474 55.803 -0.235 0.000 0.844 212 Q CB -0.135 28.579 28.738 -0.040 0.000 0.898 212 Q HN 0.394 nan 8.270 nan 0.000 0.426 213 S N 0.557 116.187 115.700 -0.116 0.000 2.348 213 S HA -0.070 4.400 4.470 -0.001 0.000 0.221 213 S C -0.889 173.684 174.600 -0.045 0.000 1.033 213 S CA 0.996 59.163 58.200 -0.055 0.000 1.010 213 S CB -0.828 62.338 63.200 -0.056 0.000 0.891 213 S HN 0.098 nan 8.310 nan 0.000 0.442 214 P HA -0.090 nan 4.420 nan 0.000 0.216 214 P C 0.933 178.274 177.300 0.069 0.000 1.150 214 P CA 1.072 64.133 63.100 -0.064 0.000 0.843 214 P CB -0.149 31.458 31.700 -0.154 0.000 0.787 215 F N -0.269 119.671 119.950 -0.017 0.000 2.095 215 F HA -0.168 4.357 4.527 -0.002 0.000 0.298 215 F C 2.150 177.946 175.800 -0.006 0.000 1.104 215 F CA 0.923 58.919 58.000 -0.006 0.000 1.232 215 F CB -1.765 37.238 39.000 0.006 0.000 0.987 215 F HN -0.011 nan 8.300 nan 0.000 0.475 216 N N 0.285 119.104 118.700 0.198 0.000 2.166 216 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 216 N C 1.832 177.375 175.510 0.055 0.000 1.019 216 N CA 1.129 54.236 53.050 0.096 0.000 0.856 216 N CB -0.484 38.041 38.487 0.063 0.000 0.993 216 N HN 0.478 nan 8.380 nan 0.000 0.426 217 Q N 0.450 120.279 119.800 0.048 0.000 2.119 217 Q HA -0.012 4.327 4.340 -0.001 0.000 0.201 217 Q C 2.248 178.258 176.000 0.016 0.000 0.972 217 Q CA 0.791 56.606 55.803 0.020 0.000 0.847 217 Q CB -0.090 28.654 28.738 0.011 0.000 0.903 217 Q HN 0.344 nan 8.270 nan 0.000 0.433 218 L N 0.208 121.461 121.223 0.049 0.000 2.046 218 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 218 L C 2.270 179.134 176.870 -0.009 0.000 1.077 218 L CA 1.016 55.874 54.840 0.031 0.000 0.747 218 L CB -0.312 41.809 42.059 0.103 0.000 0.896 218 L HN 0.239 nan 8.230 nan 0.000 0.432 219 I N -0.740 119.836 120.570 0.010 0.000 2.252 219 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 219 I C 2.577 178.667 176.117 -0.045 0.000 1.102 219 I CA 0.956 62.243 61.300 -0.023 0.000 1.385 219 I CB -0.286 37.709 38.000 -0.008 0.000 1.064 219 I HN 0.251 nan 8.210 nan 0.000 0.414 220 E N 0.879 121.061 120.200 -0.030 0.000 2.077 220 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 220 E C 2.051 178.613 176.600 -0.063 0.000 0.989 220 E CA 1.186 57.562 56.400 -0.040 0.000 0.800 220 E CB -0.255 29.430 29.700 -0.025 0.000 0.746 220 E HN 0.424 nan 8.360 nan 0.000 0.452 221 K N 0.351 120.707 120.400 -0.074 0.000 2.057 221 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 221 K C 2.102 178.602 176.600 -0.167 0.000 1.050 221 K CA 1.607 57.824 56.287 -0.116 0.000 0.935 221 K CB -0.044 32.382 32.500 -0.123 0.000 0.715 221 K HN -0.021 nan 8.250 nan 0.000 0.439 222 T N 1.888 116.346 114.554 -0.161 0.000 2.699 222 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 222 T C 1.634 176.248 174.700 -0.143 0.000 1.036 222 T CA 1.474 63.466 62.100 -0.181 0.000 1.147 222 T CB -0.153 68.624 68.868 -0.153 0.000 0.862 222 T HN 0.196 nan 8.240 nan 0.000 0.446 223 L N 0.493 121.649 121.223 -0.111 0.000 2.275 223 L HA -0.040 4.299 4.340 -0.001 0.000 0.215 223 L C 2.418 179.244 176.870 -0.073 0.000 1.119 223 L CA 1.196 55.984 54.840 -0.086 0.000 0.790 223 L CB -0.493 41.523 42.059 -0.072 0.000 0.919 223 L HN 0.368 nan 8.230 nan 0.000 0.443 224 E N -0.316 119.829 120.200 -0.092 0.000 2.385 224 E HA 0.099 4.448 4.350 -0.001 0.000 0.194 224 E C 0.473 177.014 176.600 -0.098 0.000 1.013 224 E CA 0.003 56.354 56.400 -0.081 0.000 0.866 224 E CB 0.327 29.973 29.700 -0.090 0.000 0.832 224 E HN 0.400 nan 8.360 nan 0.000 0.500 225 L N 1.470 122.604 121.223 -0.148 0.000 2.416 225 L HA 0.273 4.612 4.340 -0.001 0.000 0.262 225 L C 0.022 176.946 176.870 0.091 0.000 1.093 225 L CA -0.641 54.096 54.840 -0.172 0.000 0.801 225 L CB 0.744 42.621 42.059 -0.303 0.000 1.191 225 L HN 0.040 nan 8.230 nan 0.000 0.459 226 D N -1.749 118.890 120.400 0.398 0.000 2.867 226 D HA 0.191 4.830 4.640 -0.001 0.000 0.308 226 D C 0.229 176.626 176.300 0.162 0.000 1.202 226 D CA -0.630 53.493 54.000 0.204 0.000 1.035 226 D CB 0.631 41.512 40.800 0.135 0.000 1.427 226 D HN 0.322 nan 8.370 nan 0.000 0.570 227 E N -0.423 119.814 120.200 0.062 0.000 2.160 227 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 227 E C 1.816 178.409 176.600 -0.011 0.000 0.991 227 E CA 1.941 58.358 56.400 0.028 0.000 0.810 227 E CB -0.267 29.439 29.700 0.010 0.000 0.742 227 E HN 0.470 nan 8.360 nan 0.000 0.466 228 S N -0.501 115.139 115.700 -0.100 0.000 2.469 228 S HA -0.173 4.296 4.470 -0.001 0.000 0.238 228 S C 1.259 175.695 174.600 -0.273 0.000 0.998 228 S CA 1.118 59.187 58.200 -0.218 0.000 0.957 228 S CB -0.370 62.642 63.200 -0.314 0.000 0.764 228 S HN 0.417 nan 8.310 nan 0.000 0.514 229 H N -0.250 118.867 119.070 0.078 0.000 2.575 229 H HA 0.448 5.003 4.556 -0.002 0.000 0.267 229 H C 0.259 175.692 175.328 0.174 0.000 0.966 229 H CA -0.363 55.777 56.048 0.153 0.000 1.165 229 H CB 0.075 29.981 29.762 0.240 0.000 1.433 229 H HN 0.292 nan 8.280 nan 0.000 0.544 230 L N 0.804 122.135 121.223 0.179 0.000 2.513 230 L HA 0.002 4.341 4.340 -0.001 0.000 0.272 230 L C 0.268 177.202 176.870 0.106 0.000 1.187 230 L CA 0.241 55.160 54.840 0.131 0.000 0.895 230 L CB -0.126 41.974 42.059 0.067 0.000 1.147 230 L HN 0.538 nan 8.230 nan 0.000 0.483 231 C N 1.986 121.356 119.300 0.117 0.000 4.358 231 C HA -0.201 4.258 4.460 -0.001 0.000 0.287 231 C C 1.772 176.792 174.990 0.050 0.000 1.414 231 C CA 1.104 60.169 59.018 0.078 0.000 1.949 231 C CB -3.269 24.498 27.740 0.046 0.000 1.274 231 C HN 1.059 nan 8.230 nan 0.000 0.793 232 T N -3.103 111.479 114.554 0.046 0.000 3.100 232 T HA 0.475 4.825 4.350 -0.001 0.000 0.253 232 T C 0.734 175.330 174.700 -0.173 0.000 1.118 232 T CA 1.010 63.074 62.100 -0.061 0.000 1.058 232 T CB 0.235 69.064 68.868 -0.065 0.000 0.953 232 T HN 1.126 nan 8.240 nan 0.000 0.515 233 A N 0.000 122.720 122.820 -0.166 0.000 2.254 233 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 233 A CA 0.000 51.943 52.037 -0.157 0.000 0.836 233 A CB 0.000 18.934 19.000 -0.111 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486