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 3fgt_1_A DATA FIRST_RESID 60 DATA SEQUENCE DPPVSRTRSL LLDAASGQLR LEDGFHPDAV AWANLTNAIR ETGWAYLDLS DATA SEQUENCE TNGRYNDSLQ AYAAGVVEAS VSEELIYMHW MNTVVNYcGP FEYEVGYcEK DATA SEQUENCE LKNFLEANLE WMQREMELNP DSPYWHQVRL TLLQLKGLED SYEGRLTFPT DATA SEQUENCE GRFTIKPLGF LLLQISGDLE DLEPALNKTN 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 60 D HA 0.000 nan 4.640 nan 0.000 0.175 60 D C 0.000 176.337 176.300 0.061 0.000 2.045 60 D CA 0.000 54.042 54.000 0.070 0.000 0.868 60 D CB 0.000 40.832 40.800 0.053 0.000 0.688 61 P HA 0.278 nan 4.420 nan 0.000 0.271 61 P C -2.049 175.283 177.300 0.053 0.000 1.216 61 P CA -0.802 62.336 63.100 0.064 0.000 0.776 61 P CB -0.064 31.679 31.700 0.071 0.000 0.881 62 P HA 0.044 nan 4.420 nan 0.000 0.274 62 P C 0.894 178.223 177.300 0.047 0.000 1.237 62 P CA -0.333 62.793 63.100 0.043 0.000 0.793 62 P CB 0.771 32.495 31.700 0.039 0.000 0.977 63 V N 0.171 120.110 119.914 0.043 0.000 2.252 63 V HA -0.175 4.018 4.120 0.122 0.000 0.249 63 V C 1.443 177.569 176.094 0.053 0.000 1.056 63 V CA 2.153 64.481 62.300 0.046 0.000 1.022 63 V CB -0.717 31.128 31.823 0.037 0.000 0.641 63 V HN 0.696 nan 8.190 nan 0.000 0.445 64 S N -1.279 114.449 115.700 0.047 0.000 2.538 64 S HA 0.675 5.219 4.470 0.122 0.000 0.288 64 S C -0.665 173.963 174.600 0.048 0.000 1.108 64 S CA -0.752 57.478 58.200 0.050 0.000 0.971 64 S CB 1.542 64.765 63.200 0.038 0.000 1.041 64 S HN 0.444 nan 8.310 nan 0.000 0.483 65 R N 2.370 122.905 120.500 0.058 0.000 2.574 65 R HA 0.582 4.995 4.340 0.122 0.000 0.288 65 R C -1.628 174.720 176.300 0.079 0.000 1.004 65 R CA -0.353 55.783 56.100 0.061 0.000 0.895 65 R CB 1.714 32.051 30.300 0.061 0.000 1.191 65 R HN 0.612 nan 8.270 nan 0.000 0.444 66 T N 4.383 118.986 114.554 0.083 0.000 2.841 66 T HA 0.571 4.994 4.350 0.122 0.000 0.285 66 T C -0.820 173.965 174.700 0.142 0.000 0.991 66 T CA -0.846 61.327 62.100 0.121 0.000 0.966 66 T CB 1.154 70.066 68.868 0.073 0.000 0.962 66 T HN 0.321 nan 8.240 nan 0.000 0.438 67 R N 1.588 122.203 120.500 0.192 0.000 2.744 67 R HA 0.780 5.193 4.340 0.122 0.000 0.279 67 R C -0.994 175.463 176.300 0.262 0.000 0.977 67 R CA -0.796 55.416 56.100 0.187 0.000 0.906 67 R CB 2.373 32.749 30.300 0.126 0.000 1.197 67 R HN 0.593 nan 8.270 nan 0.000 0.463 68 S N 1.180 117.032 115.700 0.253 0.000 2.568 68 S HA 0.559 5.102 4.470 0.122 0.000 0.293 68 S C -1.192 173.477 174.600 0.116 0.000 1.089 68 S CA -0.705 57.651 58.200 0.260 0.000 0.945 68 S CB 2.034 65.452 63.200 0.362 0.000 1.077 68 S HN 0.397 nan 8.310 nan 0.000 0.485 69 L N 2.896 124.157 121.223 0.064 0.000 2.316 69 L HA 0.613 5.026 4.340 0.122 0.000 0.280 69 L C -1.716 175.115 176.870 -0.065 0.000 1.006 69 L CA -0.375 54.457 54.840 -0.013 0.000 0.836 69 L CB 0.570 42.608 42.059 -0.035 0.000 1.221 69 L HN 0.523 nan 8.230 nan 0.000 0.418 70 L N 4.827 126.003 121.223 -0.079 0.000 2.325 70 L HA 0.476 4.890 4.340 0.122 0.000 0.279 70 L C -0.499 176.302 176.870 -0.116 0.000 1.054 70 L CA -0.366 54.413 54.840 -0.100 0.000 0.804 70 L CB 1.534 43.534 42.059 -0.099 0.000 1.200 70 L HN 0.502 nan 8.230 nan 0.000 0.436 71 L N 2.432 123.569 121.223 -0.144 0.000 2.265 71 L HA 0.338 4.752 4.340 0.122 0.000 0.288 71 L C -0.387 176.472 176.870 -0.018 0.000 1.058 71 L CA -0.081 54.700 54.840 -0.098 0.000 0.809 71 L CB 0.915 42.896 42.059 -0.130 0.000 1.179 71 L HN 0.557 nan 8.230 nan 0.000 0.429 72 D N 3.756 124.146 120.400 -0.018 0.000 2.348 72 D HA 0.368 5.081 4.640 0.122 0.000 0.253 72 D C 1.196 177.503 176.300 0.012 0.000 1.161 72 D CA 0.601 54.597 54.000 -0.006 0.000 0.876 72 D CB 1.682 42.474 40.800 -0.013 0.000 1.160 72 D HN 0.771 nan 8.370 nan 0.000 0.459 73 A N 4.113 126.944 122.820 0.018 0.000 1.896 73 A HA -0.236 4.157 4.320 0.122 0.000 0.220 73 A C 2.057 179.649 177.584 0.013 0.000 1.206 73 A CA 2.556 54.605 52.037 0.021 0.000 0.647 73 A CB -1.122 17.886 19.000 0.013 0.000 0.828 73 A HN 0.699 nan 8.150 nan 0.000 0.455 74 A N -1.438 121.386 122.820 0.006 0.000 1.850 74 A HA 0.089 4.482 4.320 0.122 0.000 0.212 74 A C 2.362 179.949 177.584 0.005 0.000 1.208 74 A CA 1.722 53.762 52.037 0.004 0.000 0.609 74 A CB -1.076 17.925 19.000 0.001 0.000 0.860 74 A HN 0.533 nan 8.150 nan 0.000 0.448 75 S N 0.171 115.872 115.700 0.002 0.000 2.399 75 S HA -0.154 4.390 4.470 0.122 0.000 0.235 75 S C 1.365 175.969 174.600 0.007 0.000 1.063 75 S CA 1.191 59.393 58.200 0.002 0.000 1.070 75 S CB -0.850 62.349 63.200 -0.001 0.000 0.904 75 S HN 0.848 nan 8.310 nan 0.000 0.456 76 G N 1.640 110.447 108.800 0.011 0.000 2.530 76 G HA2 0.473 4.506 3.960 0.122 0.000 0.313 76 G HA3 0.473 4.506 3.960 0.122 0.000 0.313 76 G C -0.535 174.369 174.900 0.006 0.000 0.971 76 G CA -0.346 44.760 45.100 0.010 0.000 1.237 76 G HN 0.333 nan 8.290 nan 0.000 0.446 77 Q N 0.885 120.684 119.800 -0.001 0.000 2.348 77 Q HA 0.509 4.922 4.340 0.122 0.000 0.271 77 Q C -0.204 175.787 176.000 -0.014 0.000 1.067 77 Q CA -0.745 55.057 55.803 -0.001 0.000 0.839 77 Q CB 2.526 31.267 28.738 0.004 0.000 1.354 77 Q HN 0.479 nan 8.270 nan 0.000 0.447 78 L N 2.730 123.948 121.223 -0.008 0.000 2.349 78 L HA 0.491 4.904 4.340 0.122 0.000 0.275 78 L C -0.141 176.725 176.870 -0.006 0.000 1.115 78 L CA -0.046 54.784 54.840 -0.017 0.000 0.820 78 L CB 0.293 42.364 42.059 0.020 0.000 1.135 78 L HN 0.548 nan 8.230 nan 0.000 0.445 79 R N 3.121 123.607 120.500 -0.024 0.000 2.584 79 R HA 0.620 5.034 4.340 0.122 0.000 0.276 79 R C -1.639 174.644 176.300 -0.028 0.000 1.046 79 R CA -0.957 55.130 56.100 -0.021 0.000 0.906 79 R CB 1.199 31.482 30.300 -0.029 0.000 1.215 79 R HN 0.406 nan 8.270 nan 0.000 0.449 80 L N 2.357 123.573 121.223 -0.012 0.000 2.380 80 L HA 0.329 4.742 4.340 0.122 0.000 0.273 80 L C 0.191 177.055 176.870 -0.009 0.000 1.138 80 L CA 0.078 54.917 54.840 -0.001 0.000 0.832 80 L CB 0.969 43.036 42.059 0.014 0.000 1.124 80 L HN 0.634 nan 8.230 nan 0.000 0.454 81 E N 1.822 122.022 120.200 0.000 0.000 2.288 81 E HA 0.280 4.703 4.350 0.122 0.000 0.268 81 E C -1.368 175.307 176.600 0.124 0.000 0.885 81 E CA -0.943 55.459 56.400 0.004 0.000 0.767 81 E CB 2.194 31.781 29.700 -0.189 0.000 1.220 81 E HN 0.476 nan 8.360 nan 0.000 0.427 82 D N 0.674 121.157 120.400 0.138 0.000 2.372 82 D HA 0.340 5.054 4.640 0.122 0.000 0.243 82 D C 0.578 177.019 176.300 0.234 0.000 1.121 82 D CA 1.076 55.168 54.000 0.153 0.000 0.898 82 D CB 1.326 42.184 40.800 0.096 0.000 1.202 82 D HN 0.686 nan 8.370 nan 0.000 0.428 83 G N 1.017 109.895 108.800 0.130 0.000 2.698 83 G HA2 -0.224 3.809 3.960 0.122 0.000 0.225 83 G HA3 -0.224 3.809 3.960 0.122 0.000 0.225 83 G C -0.822 174.034 174.900 -0.073 0.000 1.345 83 G CA -0.722 44.382 45.100 0.006 0.000 0.871 83 G HN 0.371 nan 8.290 nan 0.000 0.540 84 F N 2.114 121.769 119.950 -0.492 0.000 2.411 84 F HA 0.747 5.347 4.527 0.121 0.000 0.355 84 F C 0.257 175.589 175.800 -0.781 0.000 1.117 84 F CA -1.034 56.621 58.000 -0.575 0.000 1.139 84 F CB 0.736 39.388 39.000 -0.579 0.000 1.120 84 F HN 0.526 nan 8.300 nan 0.000 0.493 85 H N 6.726 125.476 119.070 -0.533 0.000 3.092 85 H HA 0.291 4.920 4.556 0.122 0.000 0.308 85 H C -2.230 172.814 175.328 -0.473 0.000 1.047 85 H CA -1.582 54.175 56.048 -0.484 0.000 1.466 85 H CB 1.181 30.840 29.762 -0.171 0.000 1.597 85 H HN 0.335 nan 8.280 nan 0.000 0.512 86 P HA -0.073 nan 4.420 nan 0.000 0.241 86 P C 0.836 178.144 177.300 0.014 0.000 1.191 86 P CA 0.518 63.470 63.100 -0.246 0.000 0.771 86 P CB 0.450 31.944 31.700 -0.343 0.000 0.929 87 D N -0.248 120.149 120.400 -0.005 0.000 2.312 87 D HA -0.034 4.679 4.640 0.122 0.000 0.211 87 D C 0.871 177.270 176.300 0.164 0.000 0.964 87 D CA 0.194 54.241 54.000 0.078 0.000 0.877 87 D CB -0.607 40.215 40.800 0.037 0.000 0.924 87 D HN 0.055 nan 8.370 nan 0.000 0.515 88 A N 0.825 123.727 122.820 0.137 0.000 2.346 88 A HA 0.268 4.661 4.320 0.122 0.000 0.252 88 A C 1.700 179.324 177.584 0.066 0.000 1.089 88 A CA -0.374 51.717 52.037 0.091 0.000 0.797 88 A CB 0.791 19.863 19.000 0.120 0.000 1.047 88 A HN -0.021 nan 8.150 nan 0.000 0.494 89 V N 0.188 119.967 119.914 -0.224 0.000 2.407 89 V HA 0.151 4.344 4.120 0.122 0.000 0.248 89 V C 1.217 177.256 176.094 -0.093 0.000 1.055 89 V CA 2.077 64.138 62.300 -0.399 0.000 1.049 89 V CB -1.603 29.833 31.823 -0.644 0.000 0.662 89 V HN 1.217 nan 8.190 nan 0.000 0.455 90 A N -0.619 122.184 122.820 -0.028 0.000 2.612 90 A HA 0.675 5.068 4.320 0.122 0.000 0.293 90 A C -1.755 175.915 177.584 0.143 0.000 1.075 90 A CA -0.593 51.437 52.037 -0.011 0.000 0.680 90 A CB 1.347 20.293 19.000 -0.090 0.000 1.279 90 A HN 0.467 nan 8.150 nan 0.000 0.411 91 W N -0.044 121.296 121.300 0.066 0.000 3.127 91 W HA 0.816 5.549 4.660 0.121 0.000 0.330 91 W C -0.843 175.716 176.519 0.066 0.000 1.187 91 W CA -0.624 56.784 57.345 0.105 0.000 1.198 91 W CB 1.435 31.030 29.460 0.226 0.000 1.408 91 W HN 1.464 nan 8.180 nan 0.000 0.529 92 A N 2.663 125.719 122.820 0.394 0.000 2.475 92 A HA 0.591 4.984 4.320 0.122 0.000 0.301 92 A C -1.716 176.072 177.584 0.340 0.000 1.059 92 A CA -0.802 51.354 52.037 0.198 0.000 0.710 92 A CB 2.080 21.092 19.000 0.021 0.000 1.288 92 A HN 0.562 nan 8.150 nan 0.000 0.408 93 N N 1.159 120.012 118.700 0.254 0.000 2.504 93 N HA 0.452 5.265 4.740 0.122 0.000 0.280 93 N C -2.050 173.509 175.510 0.081 0.000 1.052 93 N CA -0.280 52.896 53.050 0.209 0.000 0.887 93 N CB 1.245 39.918 38.487 0.309 0.000 1.323 93 N HN 0.617 nan 8.380 nan 0.000 0.509 94 L N 2.903 124.168 121.223 0.070 0.000 2.287 94 L HA 0.560 4.973 4.340 0.122 0.000 0.287 94 L C -0.458 176.460 176.870 0.081 0.000 1.022 94 L CA -0.154 54.715 54.840 0.049 0.000 0.814 94 L CB 1.207 43.292 42.059 0.043 0.000 1.217 94 L HN 0.423 nan 8.230 nan 0.000 0.420 95 T N 3.627 118.250 114.554 0.115 0.000 2.743 95 T HA 0.255 4.678 4.350 0.122 0.000 0.292 95 T C -0.236 174.540 174.700 0.127 0.000 0.972 95 T CA -0.377 61.798 62.100 0.126 0.000 0.967 95 T CB 0.326 69.289 68.868 0.159 0.000 0.926 95 T HN 0.452 nan 8.240 nan 0.000 0.459 96 N N 2.599 121.357 118.700 0.098 0.000 2.437 96 N HA 0.394 5.207 4.740 0.122 0.000 0.243 96 N C -0.081 175.483 175.510 0.090 0.000 1.041 96 N CA -0.631 52.476 53.050 0.095 0.000 0.940 96 N CB 0.900 39.433 38.487 0.076 0.000 1.133 96 N HN 0.700 nan 8.380 nan 0.000 0.506 97 A N 4.803 127.689 122.820 0.110 0.000 2.631 97 A HA 0.285 4.678 4.320 0.122 0.000 0.294 97 A C 1.598 179.238 177.584 0.093 0.000 1.156 97 A CA -0.389 51.706 52.037 0.097 0.000 0.963 97 A CB -0.318 18.748 19.000 0.110 0.000 1.202 97 A HN 0.747 nan 8.150 nan 0.000 0.523 98 I N -0.833 119.783 120.570 0.075 0.000 2.226 98 I HA -0.250 3.993 4.170 0.122 0.000 0.245 98 I C 2.615 178.738 176.117 0.010 0.000 1.100 98 I CA 1.218 62.539 61.300 0.036 0.000 1.374 98 I CB -0.102 37.911 38.000 0.021 0.000 1.057 98 I HN 0.329 nan 8.210 nan 0.000 0.413 99 R N 0.687 121.200 120.500 0.021 0.000 2.120 99 R HA -0.167 4.246 4.340 0.122 0.000 0.234 99 R C 1.958 178.266 176.300 0.013 0.000 1.123 99 R CA 1.316 57.424 56.100 0.013 0.000 0.975 99 R CB -0.023 30.289 30.300 0.020 0.000 0.866 99 R HN 0.329 nan 8.270 nan 0.000 0.446 100 E N -2.239 117.978 120.200 0.027 0.000 2.251 100 E HA 0.007 4.430 4.350 0.122 0.000 0.194 100 E C 1.379 178.002 176.600 0.039 0.000 0.964 100 E CA 1.422 57.841 56.400 0.031 0.000 0.868 100 E CB 0.561 30.284 29.700 0.038 0.000 0.828 100 E HN 0.421 nan 8.360 nan 0.000 0.481 101 T N -5.052 109.536 114.554 0.057 0.000 2.969 101 T HA 0.348 4.771 4.350 0.122 0.000 0.258 101 T C 1.551 176.254 174.700 0.004 0.000 0.962 101 T CA 0.282 62.441 62.100 0.100 0.000 0.903 101 T CB 0.766 69.766 68.868 0.221 0.000 1.177 101 T HN 0.215 nan 8.240 nan 0.000 0.511 102 G N 0.760 109.514 108.800 -0.077 0.000 2.143 102 G HA2 -0.186 3.848 3.960 0.122 0.000 0.249 102 G HA3 -0.186 3.848 3.960 0.122 0.000 0.249 102 G C -0.291 174.347 174.900 -0.436 0.000 0.981 102 G CA -0.047 44.885 45.100 -0.281 0.000 0.665 102 G HN 0.604 nan 8.290 nan 0.000 0.528 103 W N -0.279 121.029 121.300 0.015 0.000 2.936 103 W HA 0.769 5.504 4.660 0.124 0.000 0.338 103 W C 0.157 176.699 176.519 0.038 0.000 1.121 103 W CA -0.541 56.818 57.345 0.024 0.000 1.209 103 W CB 1.804 31.282 29.460 0.031 0.000 1.420 103 W HN 0.505 nan 8.180 nan 0.000 0.516 104 A N 1.733 124.740 122.820 0.312 0.000 2.281 104 A HA 0.767 5.161 4.320 0.122 0.000 0.329 104 A C -2.230 175.522 177.584 0.281 0.000 1.122 104 A CA -0.509 51.666 52.037 0.230 0.000 0.850 104 A CB 1.094 20.175 19.000 0.136 0.000 1.207 104 A HN 0.660 nan 8.150 nan 0.000 0.495 105 Y N 0.423 120.766 120.300 0.071 0.000 2.391 105 Y HA 0.585 5.208 4.550 0.122 0.000 0.341 105 Y C -1.337 174.576 175.900 0.021 0.000 0.965 105 Y CA -1.152 56.963 58.100 0.024 0.000 1.067 105 Y CB 1.781 40.240 38.460 -0.000 0.000 1.199 105 Y HN 0.679 nan 8.280 nan 0.000 0.450 106 L N 7.631 128.535 121.223 -0.532 0.000 2.333 106 L HA 0.541 4.955 4.340 0.122 0.000 0.280 106 L C -1.447 174.985 176.870 -0.730 0.000 1.004 106 L CA -0.266 54.309 54.840 -0.442 0.000 0.820 106 L CB 1.115 43.029 42.059 -0.241 0.000 1.247 106 L HN 0.737 nan 8.230 nan 0.000 0.416 107 D N 4.990 125.102 120.400 -0.480 0.000 2.457 107 D HA 0.464 5.177 4.640 0.122 0.000 0.240 107 D C -1.305 174.792 176.300 -0.339 0.000 1.041 107 D CA -0.465 53.311 54.000 -0.372 0.000 0.861 107 D CB 2.569 43.217 40.800 -0.253 0.000 1.394 107 D HN 0.662 nan 8.370 nan 0.000 0.473 108 L N 0.115 121.054 121.223 -0.473 0.000 2.464 108 L HA 0.551 4.965 4.340 0.122 0.000 0.266 108 L C -1.656 174.788 176.870 -0.710 0.000 0.965 108 L CA -0.129 54.357 54.840 -0.589 0.000 0.833 108 L CB 2.024 43.884 42.059 -0.332 0.000 1.296 108 L HN 0.449 nan 8.230 nan 0.000 0.405 109 S N 1.466 116.529 115.700 -1.061 0.000 2.526 109 S HA 0.738 5.281 4.470 0.122 0.000 0.293 109 S C -0.604 173.711 174.600 -0.475 0.000 1.092 109 S CA -0.538 57.217 58.200 -0.742 0.000 0.980 109 S CB 2.026 64.728 63.200 -0.831 0.000 1.048 109 S HN 0.754 nan 8.310 nan 0.000 0.483 110 T N 0.155 114.579 114.554 -0.217 0.000 2.940 110 T HA 0.524 4.947 4.350 0.122 0.000 0.288 110 T C -0.525 174.187 174.700 0.020 0.000 1.033 110 T CA -0.945 61.102 62.100 -0.088 0.000 1.033 110 T CB 1.052 69.882 68.868 -0.063 0.000 1.079 110 T HN 0.392 nan 8.240 nan 0.000 0.496 111 N N 0.496 119.261 118.700 0.107 0.000 2.426 111 N HA 0.294 5.107 4.740 0.122 0.000 0.257 111 N C 1.298 176.920 175.510 0.187 0.000 1.002 111 N CA -0.306 52.861 53.050 0.194 0.000 0.942 111 N CB 1.235 39.925 38.487 0.337 0.000 1.112 111 N HN 0.958 nan 8.380 nan 0.000 0.499 112 G N 2.860 111.724 108.800 0.106 0.000 2.708 112 G HA2 -0.170 3.863 3.960 0.122 0.000 0.210 112 G HA3 -0.170 3.863 3.960 0.122 0.000 0.210 112 G C 1.269 176.185 174.900 0.025 0.000 1.141 112 G CA -0.005 45.136 45.100 0.069 0.000 0.788 112 G HN 0.557 nan 8.290 nan 0.000 0.531 113 R N -0.633 119.854 120.500 -0.022 0.000 2.276 113 R HA 0.074 4.487 4.340 0.122 0.000 0.203 113 R C -0.444 175.629 176.300 -0.378 0.000 1.017 113 R CA 0.186 56.162 56.100 -0.207 0.000 1.010 113 R CB -0.063 30.058 30.300 -0.299 0.000 0.900 113 R HN 0.372 nan 8.270 nan 0.000 0.469 114 Y N 0.850 121.145 120.300 -0.007 0.000 2.496 114 Y HA 0.172 4.796 4.550 0.123 0.000 0.331 114 Y C 0.382 176.276 175.900 -0.008 0.000 1.140 114 Y CA -1.356 56.730 58.100 -0.023 0.000 1.166 114 Y CB 0.771 39.201 38.460 -0.050 0.000 1.249 114 Y HN 0.113 nan 8.280 nan 0.000 0.479 115 N N -0.224 118.570 118.700 0.157 0.000 2.371 115 N HA -0.021 4.792 4.740 0.122 0.000 0.243 115 N C 0.180 175.769 175.510 0.132 0.000 1.287 115 N CA -0.107 53.017 53.050 0.122 0.000 0.911 115 N CB 0.517 39.075 38.487 0.118 0.000 1.142 115 N HN 0.646 nan 8.380 nan 0.000 0.451 116 D N -0.763 119.728 120.400 0.151 0.000 2.277 116 D HA -0.075 4.638 4.640 0.122 0.000 0.208 116 D C 0.962 177.342 176.300 0.134 0.000 0.962 116 D CA 0.768 54.851 54.000 0.137 0.000 0.865 116 D CB -0.540 40.355 40.800 0.158 0.000 0.939 116 D HN 0.439 nan 8.370 nan 0.000 0.510 117 S N 0.253 116.073 115.700 0.200 0.000 2.356 117 S HA -0.094 4.449 4.470 0.122 0.000 0.223 117 S C 1.698 176.457 174.600 0.265 0.000 1.032 117 S CA 0.677 59.035 58.200 0.265 0.000 1.005 117 S CB -0.374 63.055 63.200 0.382 0.000 0.867 117 S HN 0.225 nan 8.310 nan 0.000 0.449 118 L N 1.746 122.984 121.223 0.025 0.000 2.093 118 L HA -0.045 4.368 4.340 0.122 0.000 0.208 118 L C 2.274 179.059 176.870 -0.142 0.000 1.085 118 L CA 1.622 56.221 54.840 -0.401 0.000 0.755 118 L CB -0.647 41.078 42.059 -0.556 0.000 0.904 118 L HN 0.268 nan 8.230 nan 0.000 0.435 119 Q N -0.855 118.924 119.800 -0.035 0.000 2.050 119 Q HA -0.200 4.213 4.340 0.122 0.000 0.202 119 Q C 2.273 178.270 176.000 -0.005 0.000 0.980 119 Q CA 1.735 57.526 55.803 -0.019 0.000 0.840 119 Q CB -0.354 28.399 28.738 0.025 0.000 0.898 119 Q HN 0.686 nan 8.270 nan 0.000 0.424 120 A N 0.274 123.118 122.820 0.039 0.000 1.858 120 A HA -0.242 4.151 4.320 0.122 0.000 0.216 120 A C 1.920 179.534 177.584 0.050 0.000 1.190 120 A CA 1.531 53.588 52.037 0.033 0.000 0.617 120 A CB -1.061 17.967 19.000 0.047 0.000 0.827 120 A HN 0.513 nan 8.150 nan 0.000 0.443 121 Y N 0.646 120.950 120.300 0.006 0.000 2.128 121 Y HA -0.184 4.439 4.550 0.123 0.000 0.284 121 Y C 2.693 178.578 175.900 -0.025 0.000 1.154 121 Y CA 1.636 59.747 58.100 0.019 0.000 1.149 121 Y CB -0.553 38.016 38.460 0.182 0.000 0.976 121 Y HN 0.310 nan 8.280 nan 0.000 0.505 122 A N 0.248 123.059 122.820 -0.015 0.000 1.933 122 A HA -0.092 4.301 4.320 0.122 0.000 0.218 122 A C 2.420 179.928 177.584 -0.128 0.000 1.175 122 A CA 1.738 53.714 52.037 -0.101 0.000 0.628 122 A CB -1.483 17.454 19.000 -0.106 0.000 0.814 122 A HN 0.614 nan 8.150 nan 0.000 0.444 123 A N -0.360 122.394 122.820 -0.109 0.000 1.908 123 A HA 0.058 4.451 4.320 0.122 0.000 0.218 123 A C 2.410 179.923 177.584 -0.119 0.000 1.181 123 A CA 2.066 54.034 52.037 -0.116 0.000 0.627 123 A CB -1.394 17.546 19.000 -0.101 0.000 0.818 123 A HN 0.727 nan 8.150 nan 0.000 0.445 124 G N -0.751 107.965 108.800 -0.140 0.000 2.402 124 G HA2 -0.067 3.966 3.960 0.122 0.000 0.216 124 G HA3 -0.067 3.966 3.960 0.122 0.000 0.216 124 G C 1.518 176.332 174.900 -0.143 0.000 1.162 124 G CA 1.161 46.180 45.100 -0.135 0.000 0.777 124 G HN 0.314 nan 8.290 nan 0.000 0.539 125 V N 1.268 121.041 119.914 -0.234 0.000 2.255 125 V HA -0.221 3.972 4.120 0.122 0.000 0.247 125 V C 3.229 179.282 176.094 -0.068 0.000 1.051 125 V CA 2.015 64.208 62.300 -0.179 0.000 1.018 125 V CB -0.631 31.058 31.823 -0.224 0.000 0.641 125 V HN 0.409 nan 8.190 nan 0.000 0.445 126 V N -1.011 118.866 119.914 -0.061 0.000 2.427 126 V HA -0.250 3.943 4.120 0.122 0.000 0.248 126 V C 2.267 178.358 176.094 -0.005 0.000 1.051 126 V CA 2.379 64.673 62.300 -0.010 0.000 1.048 126 V CB -0.838 30.990 31.823 0.009 0.000 0.666 126 V HN 0.653 nan 8.190 nan 0.000 0.456 127 E N 1.234 121.412 120.200 -0.037 0.000 2.038 127 E HA -0.219 4.204 4.350 0.122 0.000 0.195 127 E C 2.235 178.842 176.600 0.011 0.000 1.000 127 E CA 1.786 58.167 56.400 -0.032 0.000 0.803 127 E CB -0.511 29.152 29.700 -0.061 0.000 0.750 127 E HN 0.688 nan 8.360 nan 0.000 0.448 128 A N 0.848 123.689 122.820 0.035 0.000 1.892 128 A HA -0.267 4.127 4.320 0.122 0.000 0.218 128 A C 2.390 180.048 177.584 0.123 0.000 1.188 128 A CA 2.611 54.720 52.037 0.120 0.000 0.631 128 A CB -1.023 18.087 19.000 0.184 0.000 0.822 128 A HN 0.498 nan 8.150 nan 0.000 0.447 129 S N -0.123 115.621 115.700 0.075 0.000 2.423 129 S HA -0.092 4.451 4.470 0.122 0.000 0.231 129 S C 1.574 176.215 174.600 0.068 0.000 1.014 129 S CA 1.417 59.656 58.200 0.064 0.000 0.965 129 S CB -1.013 62.215 63.200 0.047 0.000 0.785 129 S HN 1.102 nan 8.310 nan 0.000 0.495 130 V N 0.062 120.016 119.914 0.066 0.000 3.608 130 V HA 0.359 4.553 4.120 0.122 0.000 0.269 130 V C 1.426 177.560 176.094 0.066 0.000 1.245 130 V CA 0.668 63.008 62.300 0.066 0.000 1.138 130 V CB -0.372 31.492 31.823 0.067 0.000 0.841 130 V HN 0.642 nan 8.190 nan 0.000 0.451 131 S N -2.038 113.708 115.700 0.076 0.000 2.937 131 S HA 0.292 4.835 4.470 0.122 0.000 0.252 131 S C 1.070 175.755 174.600 0.141 0.000 1.022 131 S CA 0.227 58.476 58.200 0.082 0.000 1.079 131 S CB 0.459 63.683 63.200 0.039 0.000 1.035 131 S HN 0.468 nan 8.310 nan 0.000 0.594 132 E N 2.080 122.385 120.200 0.175 0.000 2.065 132 E HA -0.236 4.187 4.350 0.122 0.000 0.201 132 E C 1.516 178.314 176.600 0.331 0.000 1.016 132 E CA 2.207 58.777 56.400 0.285 0.000 0.818 132 E CB -0.087 29.692 29.700 0.133 0.000 0.749 132 E HN 0.687 nan 8.360 nan 0.000 0.453 133 E N 0.191 120.520 120.200 0.215 0.000 2.077 133 E HA -0.160 4.263 4.350 0.122 0.000 0.193 133 E C 2.127 178.888 176.600 0.268 0.000 0.989 133 E CA 0.899 57.440 56.400 0.235 0.000 0.800 133 E CB -0.143 29.646 29.700 0.148 0.000 0.746 133 E HN 0.260 nan 8.360 nan 0.000 0.452 134 L N 0.365 121.700 121.223 0.185 0.000 2.046 134 L HA -0.178 4.236 4.340 0.122 0.000 0.208 134 L C 2.335 179.298 176.870 0.155 0.000 1.077 134 L CA 1.002 55.926 54.840 0.140 0.000 0.747 134 L CB -0.381 41.723 42.059 0.075 0.000 0.896 134 L HN 0.181 nan 8.230 nan 0.000 0.432 135 I N -1.349 119.315 120.570 0.157 0.000 2.179 135 I HA -0.364 3.879 4.170 0.122 0.000 0.242 135 I C 2.577 178.812 176.117 0.197 0.000 1.088 135 I CA 1.533 62.880 61.300 0.078 0.000 1.357 135 I CB -0.451 37.492 38.000 -0.095 0.000 1.051 135 I HN 0.198 nan 8.210 nan 0.000 0.409 136 Y N 1.561 122.015 120.300 0.257 0.000 2.097 136 Y HA -0.307 4.335 4.550 0.153 0.000 0.282 136 Y C 2.534 178.600 175.900 0.277 0.000 1.152 136 Y CA 1.824 60.109 58.100 0.308 0.000 1.136 136 Y CB -0.307 38.348 38.460 0.325 0.000 0.975 136 Y HN 0.024 nan 8.280 nan 0.000 0.498 137 M N -1.244 118.421 119.600 0.108 0.000 2.099 137 M HA -0.215 4.338 4.480 0.122 0.000 0.262 137 M C 2.230 178.549 176.300 0.031 0.000 1.067 137 M CA 2.016 57.315 55.300 -0.001 0.000 1.124 137 M CB -0.765 31.916 32.600 0.135 0.000 1.353 137 M HN 0.356 nan 8.290 nan 0.000 0.410 138 H N -0.020 119.054 119.070 0.006 0.000 2.319 138 H HA -0.250 4.385 4.556 0.132 0.000 0.297 138 H C 1.844 177.172 175.328 -0.000 0.000 1.097 138 H CA 2.302 58.344 56.048 -0.010 0.000 1.285 138 H CB -0.352 29.401 29.762 -0.015 0.000 1.368 138 H HN 0.492 nan 8.280 nan 0.000 0.495 139 W N 0.400 121.606 121.300 -0.156 0.000 2.318 139 W HA -0.254 4.430 4.660 0.040 0.000 0.313 139 W C 1.615 178.017 176.519 -0.196 0.000 1.221 139 W CA 1.619 58.860 57.345 -0.174 0.000 1.266 139 W CB -0.307 29.109 29.460 -0.073 0.000 1.150 139 W HN 0.266 nan 8.180 nan 0.000 0.496 140 M N 0.877 120.442 119.600 -0.057 0.000 2.117 140 M HA -0.216 4.337 4.480 0.122 0.000 0.262 140 M C 1.577 177.780 176.300 -0.161 0.000 1.065 140 M CA 1.535 56.749 55.300 -0.144 0.000 1.114 140 M CB -1.896 30.537 32.600 -0.278 0.000 1.361 140 M HN -0.007 nan 8.290 nan 0.000 0.408 141 N N 0.150 118.753 118.700 -0.163 0.000 2.223 141 N HA -0.101 4.713 4.740 0.122 0.000 0.185 141 N C 1.782 177.163 175.510 -0.215 0.000 1.016 141 N CA 2.114 55.073 53.050 -0.151 0.000 0.863 141 N CB -0.368 38.057 38.487 -0.103 0.000 0.983 141 N HN 0.578 nan 8.380 nan 0.000 0.429 142 T N -2.756 111.591 114.554 -0.346 0.000 3.234 142 T HA 0.091 4.515 4.350 0.122 0.000 0.235 142 T C 1.646 176.114 174.700 -0.386 0.000 0.971 142 T CA 0.796 62.664 62.100 -0.386 0.000 1.292 142 T CB -0.550 67.968 68.868 -0.582 0.000 0.994 142 T HN -0.030 nan 8.240 nan 0.000 0.412 143 V N -0.077 119.487 119.914 -0.584 0.000 3.477 143 V HA 0.494 4.687 4.120 0.122 0.000 0.297 143 V C 2.212 177.882 176.094 -0.706 0.000 1.433 143 V CA 0.144 62.063 62.300 -0.635 0.000 1.052 143 V CB -0.392 30.959 31.823 -0.787 0.000 0.895 143 V HN 0.304 nan 8.190 nan 0.000 0.438 144 V N 2.678 122.166 119.914 -0.710 0.000 2.277 144 V HA -0.321 3.873 4.120 0.122 0.000 0.253 144 V C 2.321 178.377 176.094 -0.064 0.000 1.067 144 V CA 3.209 65.295 62.300 -0.357 0.000 1.047 144 V CB -0.519 31.269 31.823 -0.059 0.000 0.649 144 V HN 0.765 nan 8.190 nan 0.000 0.447 145 N N -1.623 117.053 118.700 -0.040 0.000 2.424 145 N HA -0.040 4.773 4.740 0.122 0.000 0.178 145 N C 0.449 175.993 175.510 0.057 0.000 1.060 145 N CA 0.157 53.235 53.050 0.047 0.000 0.901 145 N CB -0.232 38.282 38.487 0.046 0.000 0.979 145 N HN 0.653 nan 8.380 nan 0.000 0.451 146 Y N 2.027 122.276 120.300 -0.086 0.000 2.815 146 Y HA -0.142 4.473 4.550 0.109 0.000 0.346 146 Y C 0.807 176.716 175.900 0.015 0.000 1.267 146 Y CA -0.221 57.852 58.100 -0.045 0.000 1.604 146 Y CB -0.242 38.157 38.460 -0.103 0.000 1.218 146 Y HN 0.160 nan 8.280 nan 0.000 0.527 147 c N 4.161 122.576 118.600 -0.308 0.000 4.235 147 c HA -0.196 4.448 4.570 0.122 0.000 0.301 147 c C 1.427 175.502 174.090 -0.025 0.000 1.409 147 c CA 0.419 56.656 56.329 -0.153 0.000 2.024 147 c CB -2.352 40.086 42.510 -0.119 0.000 1.286 147 c HN 1.230 nan 8.230 nan 0.000 0.746 148 G N 0.953 109.754 108.800 0.002 0.000 2.570 148 G HA2 0.411 4.444 3.960 0.122 0.000 0.276 148 G HA3 0.411 4.444 3.960 0.122 0.000 0.276 148 G C -0.478 174.370 174.900 -0.086 0.000 1.346 148 G CA 0.220 45.333 45.100 0.020 0.000 1.034 148 G HN 0.308 nan 8.290 nan 0.000 0.512 149 P HA 0.004 nan 4.420 nan 0.000 0.222 149 P C 0.569 177.478 177.300 -0.652 0.000 1.147 149 P CA 1.098 63.855 63.100 -0.573 0.000 0.790 149 P CB 0.033 31.142 31.700 -0.985 0.000 0.780 150 F N -1.555 118.417 119.950 0.037 0.000 2.708 150 F HA 0.232 4.816 4.527 0.094 0.000 0.300 150 F C 0.966 176.792 175.800 0.043 0.000 1.118 150 F CA -0.672 57.351 58.000 0.038 0.000 1.307 150 F CB -0.156 38.868 39.000 0.039 0.000 0.986 150 F HN -0.288 nan 8.300 nan 0.000 0.522 151 E N 0.572 120.844 120.200 0.120 0.000 2.452 151 E HA -0.148 4.275 4.350 0.122 0.000 0.261 151 E C 0.677 177.355 176.600 0.131 0.000 0.987 151 E CA 0.284 56.742 56.400 0.097 0.000 0.926 151 E CB 0.429 30.136 29.700 0.011 0.000 0.934 151 E HN 0.405 nan 8.360 nan 0.000 0.452 152 Y N 3.435 123.752 120.300 0.027 0.000 2.184 152 Y HA -0.079 4.542 4.550 0.118 0.000 0.290 152 Y C 1.029 176.940 175.900 0.017 0.000 1.129 152 Y CA 1.245 59.358 58.100 0.021 0.000 1.144 152 Y CB 0.465 38.931 38.460 0.010 0.000 0.995 152 Y HN 0.419 nan 8.280 nan 0.000 0.513 153 E N 1.309 121.479 120.200 -0.049 0.000 2.676 153 E HA -0.026 4.397 4.350 0.122 0.000 0.318 153 E C 1.525 178.087 176.600 -0.064 0.000 1.514 153 E CA 0.101 56.442 56.400 -0.098 0.000 1.667 153 E CB 0.167 29.896 29.700 0.048 0.000 1.336 153 E HN 0.380 nan 8.360 nan 0.000 0.492 154 V N 1.240 121.068 119.914 -0.143 0.000 2.515 154 V HA -0.141 4.052 4.120 0.122 0.000 0.250 154 V C 1.943 177.989 176.094 -0.081 0.000 1.058 154 V CA 2.266 64.509 62.300 -0.095 0.000 1.064 154 V CB -0.161 31.607 31.823 -0.091 0.000 0.675 154 V HN 0.568 nan 8.190 nan 0.000 0.461 155 G N -0.916 107.832 108.800 -0.086 0.000 2.514 155 G HA2 -0.389 3.644 3.960 0.122 0.000 0.217 155 G HA3 -0.389 3.644 3.960 0.122 0.000 0.217 155 G C 1.516 176.410 174.900 -0.010 0.000 1.198 155 G CA 1.438 46.510 45.100 -0.047 0.000 0.780 155 G HN 0.642 nan 8.290 nan 0.000 0.565 156 Y N 0.919 121.170 120.300 -0.082 0.000 2.114 156 Y HA -0.189 4.432 4.550 0.117 0.000 0.284 156 Y C 2.887 178.756 175.900 -0.052 0.000 1.143 156 Y CA 1.497 59.559 58.100 -0.062 0.000 1.135 156 Y CB -0.750 37.667 38.460 -0.072 0.000 0.980 156 Y HN 0.241 nan 8.280 nan 0.000 0.499 157 c N 0.433 118.870 118.600 -0.271 0.000 2.425 157 c HA -0.141 4.502 4.570 0.122 0.000 0.277 157 c C 2.632 176.576 174.090 -0.243 0.000 1.280 157 c CA 1.521 57.653 56.329 -0.330 0.000 1.744 157 c CB -1.107 41.322 42.510 -0.134 0.000 1.989 157 c HN 0.657 nan 8.230 nan 0.000 0.491 158 E N 1.268 121.374 120.200 -0.157 0.000 2.072 158 E HA -0.142 4.281 4.350 0.122 0.000 0.191 158 E C 2.065 178.606 176.600 -0.098 0.000 0.985 158 E CA 1.427 57.767 56.400 -0.099 0.000 0.801 158 E CB -0.183 29.478 29.700 -0.065 0.000 0.750 158 E HN 0.495 nan 8.360 nan 0.000 0.452 159 K N -0.332 119.990 120.400 -0.129 0.000 2.097 159 K HA -0.128 4.265 4.320 0.122 0.000 0.206 159 K C 2.080 178.627 176.600 -0.088 0.000 1.049 159 K CA 1.237 57.474 56.287 -0.083 0.000 0.933 159 K CB -0.232 32.230 32.500 -0.064 0.000 0.717 159 K HN 0.137 nan 8.250 nan 0.000 0.442 160 L N 1.580 122.632 121.223 -0.285 0.000 2.027 160 L HA -0.134 4.279 4.340 0.122 0.000 0.206 160 L C 1.939 178.797 176.870 -0.020 0.000 1.074 160 L CA 1.791 56.486 54.840 -0.242 0.000 0.745 160 L CB -0.233 41.488 42.059 -0.564 0.000 0.898 160 L HN -0.027 nan 8.230 nan 0.000 0.433 161 K N -0.395 119.976 120.400 -0.048 0.000 2.032 161 K HA -0.196 4.197 4.320 0.122 0.000 0.209 161 K C 1.965 178.593 176.600 0.047 0.000 1.048 161 K CA 1.710 58.007 56.287 0.017 0.000 0.927 161 K CB -0.215 32.281 32.500 -0.007 0.000 0.712 161 K HN 0.419 nan 8.250 nan 0.000 0.441 162 N N 0.548 119.268 118.700 0.033 0.000 2.069 162 N HA -0.200 4.613 4.740 0.122 0.000 0.191 162 N C 1.637 177.190 175.510 0.072 0.000 1.031 162 N CA 1.209 54.282 53.050 0.039 0.000 0.852 162 N CB -0.560 37.942 38.487 0.024 0.000 1.018 162 N HN 0.150 nan 8.380 nan 0.000 0.423 163 F N 1.611 121.545 119.950 -0.026 0.000 2.069 163 F HA -0.124 4.476 4.527 0.122 0.000 0.298 163 F C 2.167 177.980 175.800 0.021 0.000 1.113 163 F CA 1.236 59.232 58.000 -0.006 0.000 1.214 163 F CB -0.258 38.735 39.000 -0.011 0.000 0.978 163 F HN -0.053 nan 8.300 nan 0.000 0.474 164 L N 0.074 121.511 121.223 0.358 0.000 2.017 164 L HA -0.214 4.199 4.340 0.122 0.000 0.208 164 L C 2.409 179.345 176.870 0.111 0.000 1.073 164 L CA 1.717 56.715 54.840 0.263 0.000 0.745 164 L CB -0.847 41.348 42.059 0.226 0.000 0.894 164 L HN 0.198 nan 8.230 nan 0.000 0.432 165 E N 0.196 120.439 120.200 0.072 0.000 2.085 165 E HA -0.248 4.176 4.350 0.122 0.000 0.194 165 E C 2.299 178.899 176.600 0.000 0.000 0.994 165 E CA 1.256 57.675 56.400 0.032 0.000 0.801 165 E CB -0.211 29.502 29.700 0.022 0.000 0.743 165 E HN 0.517 nan 8.360 nan 0.000 0.453 166 A N 1.524 124.320 122.820 -0.039 0.000 1.902 166 A HA -0.250 4.143 4.320 0.122 0.000 0.217 166 A C 1.945 179.501 177.584 -0.047 0.000 1.181 166 A CA 1.859 53.855 52.037 -0.069 0.000 0.623 166 A CB -0.704 18.211 19.000 -0.141 0.000 0.818 166 A HN 0.212 nan 8.150 nan 0.000 0.443 167 N N -0.077 118.556 118.700 -0.111 0.000 2.084 167 N HA -0.109 4.704 4.740 0.122 0.000 0.190 167 N C 1.562 177.168 175.510 0.159 0.000 1.030 167 N CA 1.746 54.798 53.050 0.004 0.000 0.849 167 N CB -0.365 38.097 38.487 -0.041 0.000 1.012 167 N HN 0.449 nan 8.380 nan 0.000 0.423 168 L N -0.057 121.218 121.223 0.087 0.000 2.046 168 L HA -0.118 4.295 4.340 0.122 0.000 0.208 168 L C 2.411 179.268 176.870 -0.021 0.000 1.077 168 L CA 1.280 56.148 54.840 0.048 0.000 0.747 168 L CB -0.527 41.554 42.059 0.038 0.000 0.896 168 L HN 0.288 nan 8.230 nan 0.000 0.432 169 E N -0.200 119.995 120.200 -0.008 0.000 2.106 169 E HA -0.277 4.146 4.350 0.122 0.000 0.192 169 E C 1.943 178.519 176.600 -0.040 0.000 0.984 169 E CA 1.302 57.676 56.400 -0.045 0.000 0.806 169 E CB -0.412 29.274 29.700 -0.023 0.000 0.750 169 E HN 0.429 nan 8.360 nan 0.000 0.458 170 W N 0.678 121.902 121.300 -0.127 0.000 2.358 170 W HA -0.138 4.595 4.660 0.120 0.000 0.303 170 W C 1.980 178.383 176.519 -0.195 0.000 1.208 170 W CA 2.185 59.446 57.345 -0.140 0.000 1.274 170 W CB -0.340 29.058 29.460 -0.104 0.000 1.138 170 W HN 0.077 nan 8.180 nan 0.000 0.515 171 M N 0.123 119.495 119.600 -0.381 0.000 2.132 171 M HA -0.233 4.321 4.480 0.122 0.000 0.263 171 M C 2.297 178.250 176.300 -0.578 0.000 1.065 171 M CA 1.412 56.355 55.300 -0.596 0.000 1.122 171 M CB -0.812 31.758 32.600 -0.050 0.000 1.365 171 M HN -0.013 nan 8.290 nan 0.000 0.411 172 Q N 0.224 119.788 119.800 -0.393 0.000 2.061 172 Q HA -0.199 4.214 4.340 0.122 0.000 0.204 172 Q C 2.091 177.856 176.000 -0.392 0.000 0.984 172 Q CA 1.721 57.293 55.803 -0.385 0.000 0.846 172 Q CB -0.585 27.950 28.738 -0.338 0.000 0.902 172 Q HN 0.337 nan 8.270 nan 0.000 0.421 173 R N 1.106 121.377 120.500 -0.382 0.000 2.083 173 R HA -0.132 4.282 4.340 0.122 0.000 0.237 173 R C 2.025 178.014 176.300 -0.520 0.000 1.137 173 R CA 1.465 57.348 56.100 -0.361 0.000 0.951 173 R CB -0.260 29.890 30.300 -0.250 0.000 0.851 173 R HN 0.234 nan 8.270 nan 0.000 0.434 174 E N -0.121 119.542 120.200 -0.896 0.000 2.118 174 E HA -0.234 4.189 4.350 0.122 0.000 0.195 174 E C 2.041 178.031 176.600 -1.016 0.000 0.992 174 E CA 1.708 57.361 56.400 -1.246 0.000 0.804 174 E CB -0.234 27.991 29.700 -2.458 0.000 0.741 174 E HN 0.445 nan 8.360 nan 0.000 0.458 175 M N 0.426 119.574 119.600 -0.753 0.000 2.086 175 M HA -0.165 4.388 4.480 0.122 0.000 0.261 175 M C 2.134 178.305 176.300 -0.215 0.000 1.067 175 M CA 1.482 56.588 55.300 -0.323 0.000 1.116 175 M CB -0.238 32.261 32.600 -0.168 0.000 1.348 175 M HN 0.013 nan 8.290 nan 0.000 0.407 176 E N 0.265 120.325 120.200 -0.234 0.000 2.118 176 E HA -0.191 4.232 4.350 0.122 0.000 0.195 176 E C 1.865 178.377 176.600 -0.147 0.000 0.992 176 E CA 1.113 57.417 56.400 -0.159 0.000 0.804 176 E CB -0.238 29.367 29.700 -0.160 0.000 0.741 176 E HN 0.510 nan 8.360 nan 0.000 0.458 177 L N 0.533 121.632 121.223 -0.208 0.000 2.492 177 L HA 0.007 4.420 4.340 0.122 0.000 0.223 177 L C 0.565 177.363 176.870 -0.120 0.000 1.132 177 L CA 0.343 55.087 54.840 -0.161 0.000 0.850 177 L CB 0.092 42.036 42.059 -0.192 0.000 0.966 177 L HN 0.058 nan 8.230 nan 0.000 0.454 178 N N -0.074 118.547 118.700 -0.131 0.000 2.703 178 N HA 0.155 4.968 4.740 0.122 0.000 0.283 178 N C -2.004 173.524 175.510 0.031 0.000 1.851 178 N CA -0.611 52.420 53.050 -0.031 0.000 0.826 178 N CB 1.078 39.561 38.487 -0.007 0.000 1.239 178 N HN 0.006 nan 8.380 nan 0.000 0.495 179 P HA -0.018 nan 4.420 nan 0.000 0.223 179 P C 0.254 177.585 177.300 0.052 0.000 1.151 179 P CA 1.078 64.199 63.100 0.036 0.000 0.787 179 P CB 0.533 32.240 31.700 0.012 0.000 0.788 180 D N -0.846 119.586 120.400 0.053 0.000 2.350 180 D HA 0.009 4.723 4.640 0.122 0.000 0.213 180 D C 0.646 176.995 176.300 0.082 0.000 1.031 180 D CA 0.428 54.455 54.000 0.045 0.000 0.861 180 D CB -0.173 40.647 40.800 0.034 0.000 0.926 180 D HN 0.072 nan 8.370 nan 0.000 0.520 181 S N 1.258 117.049 115.700 0.151 0.000 2.488 181 S HA 0.122 4.666 4.470 0.122 0.000 0.278 181 S C -1.522 173.210 174.600 0.220 0.000 1.259 181 S CA -1.336 56.995 58.200 0.219 0.000 1.061 181 S CB 1.368 64.802 63.200 0.390 0.000 0.910 181 S HN -0.191 nan 8.310 nan 0.000 0.491 182 P HA -0.138 nan 4.420 nan 0.000 0.214 182 P C 0.957 178.356 177.300 0.165 0.000 1.163 182 P CA 1.064 64.263 63.100 0.166 0.000 0.889 182 P CB -0.108 31.662 31.700 0.116 0.000 0.790 183 Y N -1.163 119.131 120.300 -0.010 0.000 2.053 183 Y HA -0.242 4.382 4.550 0.122 0.000 0.277 183 Y C 2.160 177.923 175.900 -0.228 0.000 1.159 183 Y CA 1.739 59.726 58.100 -0.187 0.000 1.125 183 Y CB -1.116 37.124 38.460 -0.367 0.000 0.969 183 Y HN -0.059 nan 8.280 nan 0.000 0.492 184 W N -1.119 120.278 121.300 0.161 0.000 2.425 184 W HA -0.137 4.595 4.660 0.121 0.000 0.277 184 W C 2.572 179.098 176.519 0.012 0.000 1.231 184 W CA 1.313 58.686 57.345 0.046 0.000 1.248 184 W CB -0.507 28.994 29.460 0.067 0.000 1.117 184 W HN 0.278 nan 8.180 nan 0.000 0.568 185 H N 0.406 119.570 119.070 0.157 0.000 2.321 185 H HA -0.179 4.451 4.556 0.123 0.000 0.300 185 H C 2.171 177.513 175.328 0.023 0.000 1.087 185 H CA 2.119 58.222 56.048 0.093 0.000 1.319 185 H CB -0.206 29.601 29.762 0.076 0.000 1.379 185 H HN -0.081 nan 8.280 nan 0.000 0.501 186 Q N 0.004 119.691 119.800 -0.188 0.000 2.119 186 Q HA -0.071 4.342 4.340 0.122 0.000 0.201 186 Q C 2.716 178.559 176.000 -0.261 0.000 0.972 186 Q CA 1.186 56.821 55.803 -0.279 0.000 0.847 186 Q CB -0.575 28.007 28.738 -0.259 0.000 0.903 186 Q HN 0.421 nan 8.270 nan 0.000 0.433 187 V N 0.957 120.697 119.914 -0.290 0.000 2.343 187 V HA -0.252 3.941 4.120 0.122 0.000 0.247 187 V C 2.505 178.605 176.094 0.011 0.000 1.051 187 V CA 2.008 64.209 62.300 -0.166 0.000 1.036 187 V CB -0.551 31.185 31.823 -0.145 0.000 0.654 187 V HN 0.292 nan 8.190 nan 0.000 0.451 188 R N -0.197 120.335 120.500 0.054 0.000 2.081 188 R HA -0.096 4.317 4.340 0.122 0.000 0.235 188 R C 2.260 178.627 176.300 0.112 0.000 1.131 188 R CA 1.423 57.612 56.100 0.149 0.000 0.960 188 R CB -0.259 30.142 30.300 0.167 0.000 0.856 188 R HN 0.452 nan 8.270 nan 0.000 0.436 189 L N -0.269 120.920 121.223 -0.056 0.000 2.083 189 L HA -0.160 4.253 4.340 0.122 0.000 0.209 189 L C 2.275 179.143 176.870 -0.003 0.000 1.083 189 L CA 1.665 56.469 54.840 -0.060 0.000 0.752 189 L CB -0.597 41.355 42.059 -0.178 0.000 0.899 189 L HN 0.300 nan 8.230 nan 0.000 0.433 190 T N 0.255 114.804 114.554 -0.009 0.000 2.777 190 T HA -0.128 4.295 4.350 0.122 0.000 0.266 190 T C 1.967 176.717 174.700 0.082 0.000 1.040 190 T CA 1.161 63.269 62.100 0.014 0.000 1.141 190 T CB -0.210 68.650 68.868 -0.013 0.000 0.868 190 T HN 0.193 nan 8.240 nan 0.000 0.444 191 L N 0.205 121.525 121.223 0.162 0.000 2.156 191 L HA 0.073 4.486 4.340 0.122 0.000 0.208 191 L C 2.387 179.408 176.870 0.253 0.000 1.095 191 L CA 0.668 55.682 54.840 0.290 0.000 0.770 191 L CB -0.508 41.803 42.059 0.421 0.000 0.914 191 L HN 0.226 nan 8.230 nan 0.000 0.439 192 L N -0.582 120.712 121.223 0.120 0.000 2.046 192 L HA -0.246 4.167 4.340 0.122 0.000 0.208 192 L C 2.731 179.621 176.870 0.033 0.000 1.077 192 L CA 1.312 56.111 54.840 -0.068 0.000 0.747 192 L CB -0.406 41.663 42.059 0.017 0.000 0.896 192 L HN 0.352 nan 8.230 nan 0.000 0.432 193 Q N -0.068 119.751 119.800 0.032 0.000 2.061 193 Q HA -0.275 4.139 4.340 0.122 0.000 0.204 193 Q C 2.283 178.278 176.000 -0.008 0.000 0.984 193 Q CA 1.791 57.586 55.803 -0.012 0.000 0.846 193 Q CB -0.131 28.599 28.738 -0.013 0.000 0.902 193 Q HN 0.342 nan 8.270 nan 0.000 0.421 194 L N 1.361 122.616 121.223 0.053 0.000 1.989 194 L HA -0.225 4.188 4.340 0.122 0.000 0.211 194 L C 2.268 179.197 176.870 0.098 0.000 1.071 194 L CA 1.948 56.847 54.840 0.099 0.000 0.749 194 L CB -0.651 41.497 42.059 0.148 0.000 0.890 194 L HN 0.106 nan 8.230 nan 0.000 0.431 195 K N -0.275 120.176 120.400 0.085 0.000 2.032 195 K HA -0.134 4.259 4.320 0.122 0.000 0.209 195 K C 1.969 178.561 176.600 -0.014 0.000 1.048 195 K CA 1.517 57.849 56.287 0.075 0.000 0.927 195 K CB -0.910 31.580 32.500 -0.018 0.000 0.712 195 K HN 0.563 nan 8.250 nan 0.000 0.441 196 G N 1.328 109.970 108.800 -0.264 0.000 2.422 196 G HA2 -0.238 3.795 3.960 0.122 0.000 0.218 196 G HA3 -0.238 3.795 3.960 0.122 0.000 0.218 196 G C 1.611 176.313 174.900 -0.331 0.000 1.146 196 G CA 0.710 45.317 45.100 -0.821 0.000 0.769 196 G HN 0.310 nan 8.290 nan 0.000 0.547 197 L N 0.355 121.510 121.223 -0.114 0.000 2.042 197 L HA -0.001 4.412 4.340 0.122 0.000 0.210 197 L C 2.631 179.638 176.870 0.228 0.000 1.076 197 L CA 2.632 57.512 54.840 0.066 0.000 0.749 197 L CB -0.356 41.766 42.059 0.104 0.000 0.893 197 L HN 0.415 nan 8.230 nan 0.000 0.432 198 E N -0.922 119.380 120.200 0.171 0.000 2.028 198 E HA -0.218 4.205 4.350 0.122 0.000 0.190 198 E C 1.780 178.356 176.600 -0.040 0.000 0.984 198 E CA 1.214 57.589 56.400 -0.043 0.000 0.800 198 E CB -0.049 29.570 29.700 -0.134 0.000 0.758 198 E HN 0.499 nan 8.360 nan 0.000 0.448 199 D N 0.066 120.463 120.400 -0.006 0.000 2.133 199 D HA -0.190 4.523 4.640 0.122 0.000 0.192 199 D C 1.981 178.293 176.300 0.020 0.000 1.001 199 D CA 1.365 55.379 54.000 0.023 0.000 0.844 199 D CB -0.542 40.320 40.800 0.104 0.000 0.944 199 D HN 0.060 nan 8.370 nan 0.000 0.447 200 S N -1.101 114.605 115.700 0.010 0.000 2.355 200 S HA -0.204 4.339 4.470 0.122 0.000 0.222 200 S C 2.014 176.658 174.600 0.074 0.000 1.031 200 S CA 0.774 58.989 58.200 0.025 0.000 0.993 200 S CB -0.527 62.675 63.200 0.004 0.000 0.859 200 S HN 0.339 nan 8.310 nan 0.000 0.453 201 Y N 1.826 122.141 120.300 0.025 0.000 2.207 201 Y HA -0.106 4.510 4.550 0.110 0.000 0.287 201 Y C 2.095 177.972 175.900 -0.037 0.000 1.156 201 Y CA 2.204 60.335 58.100 0.051 0.000 1.182 201 Y CB -0.260 38.324 38.460 0.207 0.000 0.979 201 Y HN 0.372 nan 8.280 nan 0.000 0.521 202 E N -0.688 119.519 120.200 0.013 0.000 2.418 202 E HA 0.060 4.483 4.350 0.122 0.000 0.197 202 E C 1.402 177.953 176.600 -0.081 0.000 1.026 202 E CA 0.603 56.962 56.400 -0.069 0.000 0.862 202 E CB -0.236 29.434 29.700 -0.051 0.000 0.799 202 E HN 0.634 nan 8.360 nan 0.000 0.518 203 G N 2.089 110.851 108.800 -0.063 0.000 2.147 203 G HA2 -0.320 3.713 3.960 0.122 0.000 0.244 203 G HA3 -0.320 3.713 3.960 0.122 0.000 0.244 203 G C 0.032 174.921 174.900 -0.018 0.000 1.005 203 G CA 0.431 45.502 45.100 -0.049 0.000 0.713 203 G HN 0.276 nan 8.290 nan 0.000 0.515 204 R N -0.607 119.895 120.500 0.003 0.000 2.518 204 R HA 0.589 5.002 4.340 0.122 0.000 0.296 204 R C -1.312 175.029 176.300 0.069 0.000 1.080 204 R CA -1.134 54.980 56.100 0.024 0.000 0.922 204 R CB 0.994 31.301 30.300 0.012 0.000 1.184 204 R HN 0.079 nan 8.270 nan 0.000 0.445 205 L N 3.391 124.669 121.223 0.092 0.000 2.261 205 L HA 0.382 4.796 4.340 0.122 0.000 0.289 205 L C -0.218 176.749 176.870 0.161 0.000 1.059 205 L CA 0.107 55.059 54.840 0.187 0.000 0.816 205 L CB 1.428 43.591 42.059 0.174 0.000 1.191 205 L HN 0.667 nan 8.230 nan 0.000 0.431 206 T N 3.693 118.358 114.554 0.184 0.000 2.934 206 T HA 0.259 4.682 4.350 0.122 0.000 0.328 206 T C -0.369 174.181 174.700 -0.251 0.000 1.068 206 T CA -0.399 61.708 62.100 0.011 0.000 1.018 206 T CB 0.282 69.147 68.868 -0.005 0.000 1.009 206 T HN 0.181 nan 8.240 nan 0.000 0.471 207 F N 6.769 126.405 119.950 -0.523 0.000 2.471 207 F HA 0.424 5.023 4.527 0.121 0.000 0.365 207 F C -1.987 173.515 175.800 -0.496 0.000 1.095 207 F CA -2.306 55.148 58.000 -0.909 0.000 1.174 207 F CB 0.529 39.146 39.000 -0.638 0.000 1.105 207 F HN 0.247 nan 8.300 nan 0.000 0.535 208 P HA 0.189 nan 4.420 nan 0.000 0.286 208 P C 0.165 176.832 177.300 -1.055 0.000 1.269 208 P CA -0.325 62.291 63.100 -0.807 0.000 0.787 208 P CB 1.250 32.671 31.700 -0.465 0.000 0.920 209 T N -0.372 113.847 114.554 -0.559 0.000 3.051 209 T HA 0.235 4.658 4.350 0.122 0.000 0.255 209 T C 1.085 175.699 174.700 -0.144 0.000 1.085 209 T CA 0.799 62.702 62.100 -0.329 0.000 1.109 209 T CB -0.216 68.580 68.868 -0.120 0.000 0.921 209 T HN 0.423 nan 8.240 nan 0.000 0.488 210 G N 1.849 110.588 108.800 -0.102 0.000 3.341 210 G HA2 0.543 4.576 3.960 0.122 0.000 0.177 210 G HA3 0.543 4.576 3.960 0.122 0.000 0.177 210 G C -0.521 174.409 174.900 0.050 0.000 1.236 210 G CA -1.110 43.975 45.100 -0.025 0.000 0.888 210 G HN 0.682 nan 8.290 nan 0.000 0.644 211 R N -0.673 119.824 120.500 -0.005 0.000 2.582 211 R HA 0.569 4.982 4.340 0.122 0.000 0.271 211 R C -0.823 175.497 176.300 0.034 0.000 1.078 211 R CA -0.220 55.837 56.100 -0.073 0.000 1.127 211 R CB 0.520 30.728 30.300 -0.155 0.000 1.038 211 R HN 0.494 nan 8.270 nan 0.000 0.500 212 F N -2.233 117.671 119.950 -0.076 0.000 2.643 212 F HA 0.552 5.151 4.527 0.120 0.000 0.314 212 F C -1.178 174.605 175.800 -0.028 0.000 1.096 212 F CA -1.305 56.659 58.000 -0.060 0.000 0.953 212 F CB 1.817 40.777 39.000 -0.067 0.000 1.345 212 F HN 0.379 nan 8.300 nan 0.000 0.468 213 T N 3.542 118.184 114.554 0.147 0.000 2.771 213 T HA 0.532 4.955 4.350 0.122 0.000 0.281 213 T C -0.448 174.350 174.700 0.164 0.000 0.982 213 T CA -0.419 61.721 62.100 0.066 0.000 0.978 213 T CB 0.960 69.852 68.868 0.041 0.000 0.930 213 T HN 0.370 nan 8.240 nan 0.000 0.447 214 I N 3.475 124.123 120.570 0.130 0.000 2.331 214 I HA 0.276 4.519 4.170 0.122 0.000 0.292 214 I C 0.702 176.882 176.117 0.105 0.000 0.998 214 I CA -0.822 60.573 61.300 0.160 0.000 1.267 214 I CB 1.222 39.329 38.000 0.179 0.000 1.386 214 I HN 0.506 nan 8.210 nan 0.000 0.476 215 K N 7.777 128.232 120.400 0.092 0.000 2.447 215 K HA 0.071 4.464 4.320 0.122 0.000 0.281 215 K C -1.508 175.157 176.600 0.108 0.000 1.031 215 K CA -1.026 55.307 56.287 0.077 0.000 1.019 215 K CB 0.460 32.988 32.500 0.047 0.000 0.918 215 K HN 0.328 nan 8.250 nan 0.000 0.476 216 P HA -0.130 nan 4.420 nan 0.000 0.218 216 P C 0.283 177.679 177.300 0.160 0.000 1.149 216 P CA 1.216 64.392 63.100 0.127 0.000 0.817 216 P CB 0.280 32.044 31.700 0.106 0.000 0.785 217 L N -2.224 119.100 121.223 0.169 0.000 3.110 217 L HA 0.385 4.799 4.340 0.122 0.000 0.266 217 L C 1.340 178.409 176.870 0.332 0.000 1.257 217 L CA -0.533 54.452 54.840 0.241 0.000 1.038 217 L CB 0.096 42.283 42.059 0.213 0.000 1.395 217 L HN -0.033 nan 8.230 nan 0.000 0.566 218 G N -0.467 108.479 108.800 0.243 0.000 2.975 218 G HA2 0.059 4.092 3.960 0.122 0.000 0.159 218 G HA3 0.059 4.092 3.960 0.122 0.000 0.159 218 G C 0.505 175.647 174.900 0.402 0.000 1.525 218 G CA -0.228 44.966 45.100 0.158 0.000 1.075 218 G HN -0.049 nan 8.290 nan 0.000 0.574 219 F N 0.068 120.067 119.950 0.082 0.000 2.408 219 F HA 0.025 4.615 4.527 0.106 0.000 0.300 219 F C 2.469 178.364 175.800 0.159 0.000 1.090 219 F CA -0.231 57.841 58.000 0.120 0.000 1.427 219 F CB -0.788 38.207 39.000 -0.008 0.000 1.070 219 F HN 0.108 nan 8.300 nan 0.000 0.549 220 L N -0.067 121.353 121.223 0.328 0.000 2.081 220 L HA -0.232 4.181 4.340 0.122 0.000 0.212 220 L C 2.178 179.169 176.870 0.201 0.000 1.080 220 L CA 1.481 56.459 54.840 0.229 0.000 0.754 220 L CB -1.067 41.109 42.059 0.195 0.000 0.893 220 L HN 0.071 nan 8.230 nan 0.000 0.433 221 L N -0.826 120.550 121.223 0.254 0.000 2.129 221 L HA -0.216 4.197 4.340 0.122 0.000 0.212 221 L C 2.308 179.205 176.870 0.044 0.000 1.087 221 L CA 1.755 56.670 54.840 0.125 0.000 0.757 221 L CB -0.657 41.475 42.059 0.122 0.000 0.896 221 L HN 0.327 nan 8.230 nan 0.000 0.434 222 L N -1.330 119.982 121.223 0.149 0.000 2.291 222 L HA -0.133 4.281 4.340 0.122 0.000 0.214 222 L C 2.218 179.111 176.870 0.037 0.000 1.120 222 L CA 0.346 55.224 54.840 0.063 0.000 0.799 222 L CB -0.419 41.681 42.059 0.069 0.000 0.925 222 L HN 0.332 nan 8.230 nan 0.000 0.446 223 Q N 0.215 120.051 119.800 0.059 0.000 2.302 223 Q HA 0.046 4.459 4.340 0.122 0.000 0.202 223 Q C 1.854 177.873 176.000 0.031 0.000 0.936 223 Q CA 0.882 56.714 55.803 0.047 0.000 0.886 223 Q CB 0.189 28.970 28.738 0.071 0.000 0.986 223 Q HN 0.701 nan 8.270 nan 0.000 0.487 224 I N -1.870 118.712 120.570 0.019 0.000 3.941 224 I HA 0.215 4.458 4.170 0.122 0.000 0.335 224 I C 1.185 177.272 176.117 -0.049 0.000 1.402 224 I CA -0.035 61.269 61.300 0.006 0.000 1.112 224 I CB 0.105 38.126 38.000 0.035 0.000 1.043 224 I HN -0.189 nan 8.210 nan 0.000 0.395 225 S N 1.732 117.386 115.700 -0.076 0.000 2.374 225 S HA -0.139 4.404 4.470 0.122 0.000 0.227 225 S C 2.004 176.556 174.600 -0.079 0.000 1.037 225 S CA 1.508 59.636 58.200 -0.119 0.000 1.024 225 S CB -1.219 61.914 63.200 -0.113 0.000 0.861 225 S HN 0.633 nan 8.310 nan 0.000 0.456 226 G N 1.635 110.411 108.800 -0.040 0.000 2.403 226 G HA2 -0.113 3.920 3.960 0.122 0.000 0.216 226 G HA3 -0.113 3.920 3.960 0.122 0.000 0.216 226 G C 1.136 176.025 174.900 -0.018 0.000 1.154 226 G CA 0.693 45.779 45.100 -0.024 0.000 0.784 226 G HN 0.452 nan 8.290 nan 0.000 0.538 227 D N 0.554 120.948 120.400 -0.010 0.000 2.144 227 D HA -0.064 4.649 4.640 0.122 0.000 0.199 227 D C 2.543 178.829 176.300 -0.023 0.000 0.984 227 D CA 0.557 54.556 54.000 -0.002 0.000 0.834 227 D CB 0.055 40.870 40.800 0.026 0.000 0.955 227 D HN 0.269 nan 8.370 nan 0.000 0.465 228 L N 1.032 122.233 121.223 -0.037 0.000 2.141 228 L HA -0.134 4.279 4.340 0.122 0.000 0.209 228 L C 2.292 179.152 176.870 -0.017 0.000 1.094 228 L CA 0.825 55.650 54.840 -0.025 0.000 0.763 228 L CB -0.284 41.721 42.059 -0.090 0.000 0.908 228 L HN -0.023 nan 8.230 nan 0.000 0.437 229 E N -0.028 120.152 120.200 -0.034 0.000 2.219 229 E HA -0.242 4.181 4.350 0.122 0.000 0.198 229 E C 1.219 177.803 176.600 -0.027 0.000 0.998 229 E CA 1.376 57.758 56.400 -0.030 0.000 0.818 229 E CB 0.016 29.698 29.700 -0.028 0.000 0.741 229 E HN 0.602 nan 8.360 nan 0.000 0.477 230 D N -0.351 120.034 120.400 -0.026 0.000 2.431 230 D HA 0.049 4.762 4.640 0.122 0.000 0.227 230 D C 2.106 178.380 176.300 -0.045 0.000 1.030 230 D CA 0.038 54.021 54.000 -0.028 0.000 0.897 230 D CB 0.207 40.995 40.800 -0.020 0.000 1.058 230 D HN 0.113 nan 8.370 nan 0.000 0.500 231 L N 1.482 122.667 121.223 -0.063 0.000 2.012 231 L HA -0.187 4.226 4.340 0.122 0.000 0.210 231 L C 2.401 179.289 176.870 0.030 0.000 1.073 231 L CA 1.351 56.124 54.840 -0.111 0.000 0.748 231 L CB -0.280 41.690 42.059 -0.148 0.000 0.891 231 L HN -0.015 nan 8.230 nan 0.000 0.431 232 E N -0.133 120.105 120.200 0.063 0.000 2.026 232 E HA -0.244 4.179 4.350 0.122 0.000 0.206 232 E C -0.635 175.930 176.600 -0.059 0.000 1.028 232 E CA 1.991 58.367 56.400 -0.039 0.000 0.845 232 E CB -1.067 28.536 29.700 -0.161 0.000 0.772 232 E HN 0.438 nan 8.360 nan 0.000 0.462 233 P HA -0.158 nan 4.420 nan 0.000 0.218 233 P C 0.972 178.267 177.300 -0.008 0.000 1.149 233 P CA 1.708 64.787 63.100 -0.036 0.000 0.817 233 P CB 0.007 31.688 31.700 -0.032 0.000 0.785 234 A N -0.219 122.595 122.820 -0.009 0.000 2.019 234 A HA -0.059 4.335 4.320 0.122 0.000 0.219 234 A C 2.079 179.674 177.584 0.018 0.000 1.164 234 A CA 1.042 53.075 52.037 -0.006 0.000 0.644 234 A CB -1.278 17.699 19.000 -0.039 0.000 0.805 234 A HN 0.191 nan 8.150 nan 0.000 0.449 235 L N -0.662 120.595 121.223 0.056 0.000 2.818 235 L HA 0.146 4.560 4.340 0.122 0.000 0.243 235 L C -0.247 176.715 176.870 0.153 0.000 1.185 235 L CA -0.331 54.577 54.840 0.114 0.000 0.988 235 L CB -0.244 41.907 42.059 0.152 0.000 1.292 235 L HN 0.322 nan 8.230 nan 0.000 0.519 236 N N 1.168 119.915 118.700 0.078 0.000 2.740 236 N HA -0.215 4.598 4.740 0.122 0.000 0.248 236 N C 0.226 175.754 175.510 0.030 0.000 1.062 236 N CA 0.892 53.969 53.050 0.044 0.000 0.704 236 N CB -0.946 37.565 38.487 0.041 0.000 0.968 236 N HN 0.455 nan 8.380 nan 0.000 0.547 237 K N 1.125 121.502 120.400 -0.039 0.000 2.322 237 K HA 0.194 4.587 4.320 0.122 0.000 0.283 237 K C 0.139 176.661 176.600 -0.130 0.000 1.042 237 K CA -0.111 56.059 56.287 -0.196 0.000 0.958 237 K CB 0.526 32.605 32.500 -0.700 0.000 0.984 237 K HN 0.197 nan 8.250 nan 0.000 0.473 238 T N 2.152 116.658 114.554 -0.080 0.000 2.771 238 T HA 0.204 4.628 4.350 0.122 0.000 0.291 238 T C 0.278 174.944 174.700 -0.056 0.000 0.954 238 T CA -1.079 60.995 62.100 -0.044 0.000 1.045 238 T CB 0.485 69.354 68.868 0.003 0.000 0.917 238 T HN 0.598 nan 8.240 nan 0.000 0.484 239 N N 0.000 118.667 118.700 -0.054 0.000 1.763 239 N HA 0.000 4.813 4.740 0.122 0.000 0.220 239 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 239 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667