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 3nwy_1_E DATA FIRST_RESID 28 DATA SEQUENCE SGYSRVLLKL GGEMFGGGQV GLDPDVVAQV ARQIADVVRG GVQIAVVIGG DATA SEQUENCE GNFFRGAQLQ QLGMERTRSD YMGMLGTVMN SLALQDFLEK EGIVTRVQTA DATA SEQUENCE ITMGQVAEPY LPLRAVRHLE KGRVVIFGAG MGLPYFSTDT TAAQRALEIG DATA SEQUENCE ADVVLMAKAV DGVXXXXXXX XXXXXXLTAV SHREVLDRGL RXADATAFSL DATA SEQUENCE CMDNGMPILV FNLLTDGNIA RAVRGEKIGT LVTT 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.488 174.600 -0.186 0.000 1.055 28 S CA 0.000 58.108 58.200 -0.154 0.000 1.107 28 S CB 0.000 63.068 63.200 -0.220 0.000 0.593 29 G N -0.685 107.959 108.800 -0.260 0.000 2.725 29 G HA2 0.701 4.661 3.960 0.000 0.000 0.288 29 G HA3 0.701 4.661 3.960 0.000 0.000 0.288 29 G C -2.380 172.250 174.900 -0.450 0.000 1.399 29 G CA -0.701 44.252 45.100 -0.245 0.000 0.859 29 G HN 0.641 nan 8.290 nan 0.000 0.479 30 Y N 0.258 120.547 120.300 -0.019 0.000 2.331 30 Y HA 0.354 4.905 4.550 0.000 0.000 0.334 30 Y C 1.359 177.254 175.900 -0.008 0.000 0.960 30 Y CA -0.591 57.500 58.100 -0.015 0.000 1.130 30 Y CB 2.732 41.177 38.460 -0.025 0.000 1.164 30 Y HN 0.462 nan 8.280 nan 0.000 0.458 31 S N 2.492 118.275 115.700 0.137 0.000 2.377 31 S HA -0.037 4.433 4.470 0.000 0.000 0.223 31 S C 0.347 174.998 174.600 0.086 0.000 1.030 31 S CA 0.654 58.903 58.200 0.082 0.000 0.970 31 S CB -0.016 63.217 63.200 0.055 0.000 0.830 31 S HN 0.718 nan 8.310 nan 0.000 0.473 32 R N 0.179 120.740 120.500 0.101 0.000 2.584 32 R HA 0.631 4.971 4.340 0.000 0.000 0.276 32 R C -1.471 174.859 176.300 0.051 0.000 1.046 32 R CA -0.897 55.246 56.100 0.072 0.000 0.906 32 R CB 1.571 31.908 30.300 0.061 0.000 1.215 32 R HN 0.048 nan 8.270 nan 0.000 0.449 33 V N 1.071 120.995 119.914 0.017 0.000 2.841 33 V HA 0.631 4.751 4.120 0.000 0.000 0.310 33 V C -1.214 174.881 176.094 0.001 0.000 1.090 33 V CA -1.056 61.218 62.300 -0.044 0.000 0.930 33 V CB 1.899 33.652 31.823 -0.117 0.000 1.014 33 V HN 0.858 nan 8.190 nan 0.000 0.425 34 L N 4.873 126.099 121.223 0.006 0.000 2.265 34 L HA 0.657 4.997 4.340 0.000 0.000 0.289 34 L C -0.708 176.188 176.870 0.043 0.000 1.033 34 L CA -0.765 54.110 54.840 0.058 0.000 0.814 34 L CB 1.303 43.417 42.059 0.093 0.000 1.203 34 L HN 0.863 nan 8.230 nan 0.000 0.423 35 L N 6.348 127.609 121.223 0.063 0.000 2.257 35 L HA 0.402 4.742 4.340 0.000 0.000 0.290 35 L C -0.421 176.498 176.870 0.081 0.000 1.044 35 L CA 0.089 54.978 54.840 0.081 0.000 0.810 35 L CB 0.731 42.848 42.059 0.096 0.000 1.193 35 L HN 0.504 nan 8.230 nan 0.000 0.425 36 K N 6.816 127.262 120.400 0.077 0.000 2.240 36 K HA 0.415 4.735 4.320 0.000 0.000 0.271 36 K C -1.670 174.938 176.600 0.014 0.000 1.018 36 K CA -0.424 55.888 56.287 0.041 0.000 0.874 36 K CB 0.666 33.188 32.500 0.036 0.000 1.098 36 K HN 0.738 nan 8.250 nan 0.000 0.458 37 L N 3.302 124.500 121.223 -0.042 0.000 2.313 37 L HA 0.377 4.717 4.340 0.000 0.000 0.283 37 L C 0.813 177.586 176.870 -0.161 0.000 1.013 37 L CA -1.172 53.606 54.840 -0.102 0.000 0.816 37 L CB 1.840 43.803 42.059 -0.160 0.000 1.236 37 L HN 0.751 nan 8.230 nan 0.000 0.419 38 G N 1.420 110.144 108.800 -0.127 0.000 2.365 38 G HA2 0.249 4.209 3.960 0.000 0.000 0.249 38 G HA3 0.249 4.209 3.960 0.000 0.000 0.249 38 G C 1.012 175.788 174.900 -0.207 0.000 1.288 38 G CA 0.150 45.168 45.100 -0.136 0.000 0.887 38 G HN 0.894 nan 8.290 nan 0.000 0.524 39 G N 1.645 110.306 108.800 -0.233 0.000 2.432 39 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 39 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 39 G C 1.103 175.882 174.900 -0.202 0.000 1.135 39 G CA 0.582 45.506 45.100 -0.293 0.000 0.767 39 G HN 0.640 nan 8.290 nan 0.000 0.550 40 E N -0.254 119.853 120.200 -0.155 0.000 2.428 40 E HA 0.105 4.456 4.350 0.000 0.000 0.199 40 E C 1.740 178.297 176.600 -0.073 0.000 1.172 40 E CA 0.513 56.845 56.400 -0.114 0.000 0.941 40 E CB -0.261 29.387 29.700 -0.085 0.000 1.001 40 E HN 0.839 nan 8.360 nan 0.000 0.501 41 M N -4.408 115.168 119.600 -0.039 0.000 2.086 41 M HA 0.281 4.761 4.480 0.000 0.000 0.301 41 M C 0.461 176.834 176.300 0.121 0.000 1.034 41 M CA -0.041 55.270 55.300 0.018 0.000 1.122 41 M CB 0.357 32.965 32.600 0.014 0.000 1.969 41 M HN -0.121 nan 8.290 nan 0.000 0.670 42 F N 2.514 122.377 119.950 -0.145 0.000 2.664 42 F HA 0.240 4.767 4.527 0.000 0.000 0.297 42 F C 1.970 177.655 175.800 -0.192 0.000 1.164 42 F CA 1.418 59.321 58.000 -0.161 0.000 1.472 42 F CB -0.521 38.386 39.000 -0.155 0.000 1.108 42 F HN 0.451 nan 8.300 nan 0.000 0.596 43 G N -2.204 106.576 108.800 -0.033 0.000 2.781 43 G HA2 0.405 4.365 3.960 0.000 0.000 0.208 43 G HA3 0.405 4.365 3.960 0.000 0.000 0.208 43 G C 1.449 176.298 174.900 -0.085 0.000 1.099 43 G CA 0.538 45.573 45.100 -0.109 0.000 0.776 43 G HN 0.505 nan 8.290 nan 0.000 0.532 44 G N -0.593 108.167 108.800 -0.066 0.000 3.180 44 G HA2 0.065 4.025 3.960 0.000 0.000 0.197 44 G HA3 0.065 4.025 3.960 0.000 0.000 0.197 44 G C 0.846 175.717 174.900 -0.048 0.000 1.149 44 G CA 0.145 45.210 45.100 -0.058 0.000 0.847 44 G HN 1.035 nan 8.290 nan 0.000 0.469 45 G N 1.539 110.309 108.800 -0.051 0.000 2.441 45 G HA2 0.505 4.466 3.960 0.000 0.000 0.243 45 G HA3 0.505 4.466 3.960 0.000 0.000 0.243 45 G C 0.658 175.530 174.900 -0.045 0.000 1.281 45 G CA 0.828 45.892 45.100 -0.060 0.000 0.854 45 G HN 1.020 nan 8.290 nan 0.000 0.560 46 Q N -0.025 119.749 119.800 -0.043 0.000 2.839 46 Q HA 0.095 4.436 4.340 0.000 0.000 0.229 46 Q C -0.281 175.680 176.000 -0.065 0.000 1.140 46 Q CA -0.376 55.402 55.803 -0.042 0.000 1.077 46 Q CB 0.159 28.879 28.738 -0.030 0.000 1.335 46 Q HN 0.205 nan 8.270 nan 0.000 0.610 47 V N 0.813 120.698 119.914 -0.048 0.000 2.530 47 V HA 0.531 4.651 4.120 0.000 0.000 0.282 47 V C 0.854 176.902 176.094 -0.076 0.000 1.048 47 V CA 0.906 63.169 62.300 -0.063 0.000 0.997 47 V CB -0.312 31.516 31.823 0.009 0.000 0.987 47 V HN 1.073 nan 8.190 nan 0.000 0.477 48 G N 4.020 112.702 108.800 -0.196 0.000 2.384 48 G HA2 -0.070 3.890 3.960 0.000 0.000 0.204 48 G HA3 -0.070 3.890 3.960 0.000 0.000 0.204 48 G C -1.293 173.451 174.900 -0.260 0.000 1.237 48 G CA -0.775 44.232 45.100 -0.154 0.000 1.060 48 G HN 0.676 nan 8.290 nan 0.000 0.514 49 L N 1.085 122.266 121.223 -0.071 0.000 2.313 49 L HA 0.482 4.822 4.340 0.000 0.000 0.283 49 L C -0.722 176.105 176.870 -0.072 0.000 1.013 49 L CA -0.722 54.081 54.840 -0.061 0.000 0.816 49 L CB 1.721 43.815 42.059 0.059 0.000 1.236 49 L HN 0.615 nan 8.230 nan 0.000 0.419 50 D N 5.625 125.948 120.400 -0.128 0.000 2.396 50 D HA 0.224 4.864 4.640 0.000 0.000 0.225 50 D C -1.845 174.309 176.300 -0.243 0.000 1.121 50 D CA -1.898 52.016 54.000 -0.143 0.000 0.853 50 D CB 1.949 42.669 40.800 -0.133 0.000 1.043 50 D HN 0.197 nan 8.370 nan 0.000 0.500 51 P HA -0.043 nan 4.420 nan 0.000 0.220 51 P C 0.546 177.595 177.300 -0.418 0.000 1.148 51 P CA 0.632 63.517 63.100 -0.359 0.000 0.803 51 P CB 0.514 32.187 31.700 -0.044 0.000 0.782 52 D N -1.290 118.969 120.400 -0.234 0.000 2.269 52 D HA -0.068 4.572 4.640 0.000 0.000 0.208 52 D C 1.804 177.964 176.300 -0.233 0.000 0.963 52 D CA 0.720 54.607 54.000 -0.187 0.000 0.864 52 D CB -0.382 40.355 40.800 -0.105 0.000 0.936 52 D HN 0.025 nan 8.370 nan 0.000 0.505 53 V N -0.256 119.489 119.914 -0.282 0.000 2.685 53 V HA -0.073 4.047 4.120 0.000 0.000 0.244 53 V C 2.378 178.217 176.094 -0.425 0.000 1.054 53 V CA 0.521 62.656 62.300 -0.274 0.000 1.076 53 V CB 0.120 31.817 31.823 -0.211 0.000 0.725 53 V HN 0.041 nan 8.190 nan 0.000 0.467 54 V N 0.726 120.235 119.914 -0.676 0.000 2.358 54 V HA -0.204 3.916 4.120 0.000 0.000 0.246 54 V C 2.742 178.387 176.094 -0.750 0.000 1.047 54 V CA 2.013 63.749 62.300 -0.940 0.000 1.035 54 V CB -0.987 30.144 31.823 -1.154 0.000 0.658 54 V HN 0.535 nan 8.190 nan 0.000 0.452 55 A N -1.222 121.090 122.820 -0.847 0.000 1.933 55 A HA -0.254 4.066 4.320 0.000 0.000 0.218 55 A C 2.228 179.705 177.584 -0.178 0.000 1.175 55 A CA 1.695 53.471 52.037 -0.436 0.000 0.628 55 A CB -0.450 18.398 19.000 -0.254 0.000 0.814 55 A HN 0.504 nan 8.150 nan 0.000 0.444 56 Q N -0.331 119.352 119.800 -0.195 0.000 2.230 56 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 56 Q C 2.069 178.026 176.000 -0.071 0.000 0.963 56 Q CA 1.388 57.130 55.803 -0.101 0.000 0.866 56 Q CB -0.039 28.642 28.738 -0.096 0.000 0.931 56 Q HN 0.497 nan 8.270 nan 0.000 0.452 57 V N 0.489 120.339 119.914 -0.107 0.000 2.407 57 V HA -0.163 3.957 4.120 0.000 0.000 0.245 57 V C 2.382 178.480 176.094 0.007 0.000 1.041 57 V CA 1.432 63.714 62.300 -0.030 0.000 1.040 57 V CB -0.861 30.953 31.823 -0.014 0.000 0.671 57 V HN 0.313 nan 8.190 nan 0.000 0.455 58 A N 0.094 122.903 122.820 -0.019 0.000 1.883 58 A HA -0.274 4.046 4.320 0.000 0.000 0.217 58 A C 2.416 180.026 177.584 0.044 0.000 1.186 58 A CA 2.065 54.127 52.037 0.041 0.000 0.624 58 A CB -0.626 18.428 19.000 0.089 0.000 0.822 58 A HN 0.399 nan 8.150 nan 0.000 0.444 59 R N -0.723 119.794 120.500 0.028 0.000 2.094 59 R HA -0.192 4.148 4.340 0.000 0.000 0.239 59 R C 2.379 178.699 176.300 0.033 0.000 1.137 59 R CA 2.002 58.119 56.100 0.029 0.000 0.943 59 R CB -0.393 29.916 30.300 0.015 0.000 0.850 59 R HN 0.631 nan 8.270 nan 0.000 0.433 60 Q N 0.110 119.931 119.800 0.035 0.000 2.096 60 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 60 Q C 2.274 178.307 176.000 0.056 0.000 0.982 60 Q CA 1.440 57.274 55.803 0.051 0.000 0.850 60 Q CB -0.217 28.561 28.738 0.068 0.000 0.901 60 Q HN 0.474 nan 8.270 nan 0.000 0.422 61 I N 0.589 121.194 120.570 0.059 0.000 2.315 61 I HA -0.221 3.949 4.170 0.000 0.000 0.248 61 I C 2.419 178.562 176.117 0.044 0.000 1.117 61 I CA 0.800 62.134 61.300 0.057 0.000 1.404 61 I CB -0.432 37.607 38.000 0.065 0.000 1.071 61 I HN 0.056 nan 8.210 nan 0.000 0.419 62 A N 0.866 123.710 122.820 0.041 0.000 1.883 62 A HA -0.262 4.058 4.320 0.000 0.000 0.217 62 A C 1.958 179.559 177.584 0.029 0.000 1.186 62 A CA 2.167 54.224 52.037 0.033 0.000 0.624 62 A CB -0.656 18.363 19.000 0.033 0.000 0.822 62 A HN 0.345 nan 8.150 nan 0.000 0.444 63 D N -0.089 120.329 120.400 0.030 0.000 2.116 63 D HA -0.146 4.495 4.640 0.000 0.000 0.193 63 D C 2.073 178.389 176.300 0.026 0.000 0.998 63 D CA 1.719 55.735 54.000 0.027 0.000 0.836 63 D CB -0.686 40.131 40.800 0.029 0.000 0.951 63 D HN 0.240 nan 8.370 nan 0.000 0.449 64 V N 0.797 120.729 119.914 0.030 0.000 2.392 64 V HA -0.219 3.901 4.120 0.000 0.000 0.249 64 V C 2.651 178.761 176.094 0.026 0.000 1.059 64 V CA 1.136 63.453 62.300 0.028 0.000 1.051 64 V CB -0.525 31.316 31.823 0.029 0.000 0.658 64 V HN 0.062 nan 8.190 nan 0.000 0.455 65 V N -0.176 119.753 119.914 0.025 0.000 2.323 65 V HA -0.195 3.925 4.120 0.000 0.000 0.244 65 V C 2.561 178.667 176.094 0.020 0.000 1.041 65 V CA 1.929 64.242 62.300 0.022 0.000 1.025 65 V CB -0.763 31.073 31.823 0.020 0.000 0.656 65 V HN 0.436 nan 8.190 nan 0.000 0.451 66 R N 0.575 121.086 120.500 0.019 0.000 2.105 66 R HA -0.102 4.238 4.340 0.000 0.000 0.239 66 R C 2.267 178.577 176.300 0.016 0.000 1.135 66 R CA 1.444 57.554 56.100 0.016 0.000 0.967 66 R CB -0.792 29.517 30.300 0.016 0.000 0.861 66 R HN 0.573 nan 8.270 nan 0.000 0.442 67 G N -0.693 108.117 108.800 0.017 0.000 2.776 67 G HA2 0.080 4.040 3.960 0.000 0.000 0.209 67 G HA3 0.080 4.040 3.960 0.000 0.000 0.209 67 G C 0.844 175.754 174.900 0.017 0.000 1.145 67 G CA 0.545 45.655 45.100 0.016 0.000 0.791 67 G HN 0.512 nan 8.290 nan 0.000 0.530 68 G N -1.704 107.107 108.800 0.019 0.000 2.157 68 G HA2 -0.232 3.729 3.960 0.000 0.000 0.239 68 G HA3 -0.232 3.729 3.960 0.000 0.000 0.239 68 G C 0.253 175.168 174.900 0.024 0.000 0.982 68 G CA 0.072 45.183 45.100 0.019 0.000 0.650 68 G HN 0.605 nan 8.290 nan 0.000 0.527 69 V N 1.057 120.988 119.914 0.028 0.000 2.785 69 V HA 0.459 4.579 4.120 0.000 0.000 0.300 69 V C 0.666 176.780 176.094 0.034 0.000 1.062 69 V CA -0.231 62.090 62.300 0.036 0.000 1.029 69 V CB 1.634 33.483 31.823 0.043 0.000 1.024 69 V HN 0.432 nan 8.190 nan 0.000 0.477 70 Q N 3.678 123.501 119.800 0.039 0.000 2.290 70 Q HA 0.669 5.009 4.340 0.000 0.000 0.259 70 Q C -0.738 175.285 176.000 0.037 0.000 0.941 70 Q CA -0.230 55.595 55.803 0.037 0.000 0.912 70 Q CB 2.428 31.191 28.738 0.042 0.000 1.244 70 Q HN 0.674 nan 8.270 nan 0.000 0.441 71 I N 0.973 121.561 120.570 0.031 0.000 2.569 71 I HA 0.691 4.861 4.170 0.000 0.000 0.290 71 I C -1.590 174.538 176.117 0.019 0.000 1.088 71 I CA -0.700 60.617 61.300 0.028 0.000 1.047 71 I CB 1.533 39.548 38.000 0.026 0.000 1.237 71 I HN 0.725 nan 8.210 nan 0.000 0.421 72 A N 6.860 129.703 122.820 0.038 0.000 2.337 72 A HA 0.829 5.149 4.320 0.000 0.000 0.329 72 A C -1.326 176.288 177.584 0.051 0.000 1.146 72 A CA -0.511 51.534 52.037 0.014 0.000 0.800 72 A CB 1.673 20.752 19.000 0.133 0.000 1.220 72 A HN 0.466 nan 8.150 nan 0.000 0.472 73 V N 1.785 121.702 119.914 0.005 0.000 2.555 73 V HA 0.555 4.675 4.120 0.000 0.000 0.302 73 V C -0.441 175.720 176.094 0.112 0.000 1.038 73 V CA -0.618 61.715 62.300 0.056 0.000 0.887 73 V CB 1.504 33.350 31.823 0.039 0.000 0.991 73 V HN 0.630 nan 8.190 nan 0.000 0.434 74 V N 5.946 125.930 119.914 0.117 0.000 2.487 74 V HA 0.567 4.687 4.120 0.000 0.000 0.298 74 V C -0.405 175.691 176.094 0.002 0.000 1.028 74 V CA -0.290 62.075 62.300 0.108 0.000 0.860 74 V CB 1.752 33.641 31.823 0.110 0.000 0.991 74 V HN 0.733 nan 8.190 nan 0.000 0.427 75 I N 3.531 124.076 120.570 -0.042 0.000 2.530 75 I HA 0.680 4.850 4.170 0.000 0.000 0.297 75 I C 0.882 176.916 176.117 -0.139 0.000 1.011 75 I CA -0.490 60.710 61.300 -0.168 0.000 1.107 75 I CB 1.923 39.756 38.000 -0.279 0.000 1.285 75 I HN 0.654 nan 8.210 nan 0.000 0.436 76 G N 2.119 110.809 108.800 -0.183 0.000 2.580 76 G HA2 0.454 4.415 3.960 0.000 0.000 0.278 76 G HA3 0.454 4.415 3.960 0.000 0.000 0.278 76 G C 0.629 175.435 174.900 -0.157 0.000 1.212 76 G CA -0.162 44.854 45.100 -0.139 0.000 0.939 76 G HN 0.872 nan 8.290 nan 0.000 0.513 77 G N -1.454 107.262 108.800 -0.140 0.000 3.228 77 G HA2 0.321 4.281 3.960 0.000 0.000 0.245 77 G HA3 0.321 4.281 3.960 0.000 0.000 0.245 77 G C 1.345 176.022 174.900 -0.373 0.000 1.051 77 G CA 1.022 46.035 45.100 -0.145 0.000 0.809 77 G HN 0.947 nan 8.290 nan 0.000 0.531 78 G N 2.311 110.879 108.800 -0.387 0.000 2.479 78 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 78 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 78 G C 1.590 176.243 174.900 -0.412 0.000 1.115 78 G CA 1.209 46.029 45.100 -0.467 0.000 0.757 78 G HN 0.534 nan 8.290 nan 0.000 0.560 79 N N 0.584 119.049 118.700 -0.392 0.000 2.519 79 N HA -0.089 4.651 4.740 0.000 0.000 0.186 79 N C 1.200 176.397 175.510 -0.522 0.000 1.062 79 N CA 0.657 53.447 53.050 -0.432 0.000 0.910 79 N CB -0.636 37.553 38.487 -0.497 0.000 0.958 79 N HN 0.420 nan 8.380 nan 0.000 0.445 80 F N -0.402 119.406 119.950 -0.238 0.000 2.727 80 F HA 0.372 4.899 4.527 0.000 0.000 0.302 80 F C 0.554 176.446 175.800 0.154 0.000 1.097 80 F CA -0.429 57.523 58.000 -0.079 0.000 1.330 80 F CB 0.072 39.025 39.000 -0.078 0.000 1.084 80 F HN -0.177 nan 8.300 nan 0.000 0.578 81 F N -0.297 119.724 119.950 0.118 0.000 2.432 81 F HA 0.533 5.060 4.527 0.000 0.000 0.329 81 F C 0.595 176.417 175.800 0.036 0.000 1.076 81 F CA -1.395 56.650 58.000 0.074 0.000 1.018 81 F CB 1.059 40.089 39.000 0.050 0.000 1.201 81 F HN -0.438 nan 8.300 nan 0.000 0.489 82 R N 1.416 122.060 120.500 0.239 0.000 2.471 82 R HA 0.389 4.729 4.340 0.000 0.000 0.292 82 R C 0.470 176.825 176.300 0.091 0.000 1.192 82 R CA 0.315 56.489 56.100 0.123 0.000 1.257 82 R CB 0.564 30.918 30.300 0.089 0.000 1.130 82 R HN 0.931 nan 8.270 nan 0.000 0.558 83 G N 1.982 110.835 108.800 0.088 0.000 2.561 83 G HA2 -0.366 3.594 3.960 0.000 0.000 0.289 83 G HA3 -0.366 3.594 3.960 0.000 0.000 0.289 83 G C 0.224 175.174 174.900 0.084 0.000 1.169 83 G CA 0.103 45.242 45.100 0.065 0.000 0.980 83 G HN 0.651 nan 8.290 nan 0.000 0.550 84 A N -1.004 121.841 122.820 0.041 0.000 2.594 84 A HA 0.615 4.935 4.320 0.000 0.000 0.292 84 A C 1.385 178.953 177.584 -0.027 0.000 1.026 84 A CA 1.239 53.282 52.037 0.010 0.000 0.983 84 A CB 0.313 19.319 19.000 0.011 0.000 1.233 84 A HN 0.645 nan 8.150 nan 0.000 0.519 85 Q N -0.204 119.587 119.800 -0.015 0.000 2.182 85 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 85 Q C 1.591 177.562 176.000 -0.048 0.000 1.000 85 Q CA 2.228 58.018 55.803 -0.023 0.000 0.889 85 Q CB -0.332 28.401 28.738 -0.008 0.000 0.932 85 Q HN 0.785 nan 8.270 nan 0.000 0.415 86 L N -0.551 120.619 121.223 -0.088 0.000 2.072 86 L HA -0.201 4.139 4.340 0.000 0.000 0.205 86 L C 2.522 179.327 176.870 -0.107 0.000 1.079 86 L CA 1.179 55.951 54.840 -0.114 0.000 0.752 86 L CB -0.326 41.616 42.059 -0.195 0.000 0.906 86 L HN 0.280 nan 8.230 nan 0.000 0.436 87 Q N -0.017 119.713 119.800 -0.117 0.000 2.119 87 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 87 Q C 2.222 178.188 176.000 -0.057 0.000 0.972 87 Q CA 1.414 57.161 55.803 -0.093 0.000 0.847 87 Q CB 0.067 28.751 28.738 -0.089 0.000 0.903 87 Q HN 0.399 nan 8.270 nan 0.000 0.433 88 Q N -0.869 118.904 119.800 -0.046 0.000 2.226 88 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 88 Q C 1.002 176.985 176.000 -0.028 0.000 0.975 88 Q CA 0.728 56.513 55.803 -0.030 0.000 0.866 88 Q CB 0.180 28.905 28.738 -0.022 0.000 0.915 88 Q HN 0.272 nan 8.270 nan 0.000 0.440 89 L N -1.440 119.762 121.223 -0.035 0.000 2.591 89 L HA 0.178 4.518 4.340 0.000 0.000 0.228 89 L C 1.052 177.904 176.870 -0.029 0.000 1.133 89 L CA 1.276 56.099 54.840 -0.029 0.000 0.880 89 L CB 0.318 42.359 42.059 -0.030 0.000 1.033 89 L HN 0.297 nan 8.230 nan 0.000 0.450 90 G N -1.515 107.265 108.800 -0.034 0.000 2.143 90 G HA2 -0.211 3.749 3.960 0.000 0.000 0.175 90 G HA3 -0.211 3.749 3.960 0.000 0.000 0.175 90 G C 0.475 175.353 174.900 -0.037 0.000 1.004 90 G CA -0.298 44.784 45.100 -0.030 0.000 0.671 90 G HN 0.100 nan 8.290 nan 0.000 0.512 91 M N 1.362 120.930 119.600 -0.054 0.000 2.239 91 M HA 0.183 4.663 4.480 0.000 0.000 0.348 91 M C 0.501 176.763 176.300 -0.064 0.000 1.239 91 M CA 0.108 55.370 55.300 -0.065 0.000 1.114 91 M CB 0.365 32.905 32.600 -0.099 0.000 1.641 91 M HN 0.136 nan 8.290 nan 0.000 0.453 92 E N 3.175 123.344 120.200 -0.052 0.000 2.414 92 E HA -0.026 4.324 4.350 0.000 0.000 0.263 92 E C 0.807 177.344 176.600 -0.105 0.000 1.000 92 E CA 0.118 56.486 56.400 -0.053 0.000 0.914 92 E CB 0.569 30.253 29.700 -0.028 0.000 0.948 92 E HN 0.588 nan 8.360 nan 0.000 0.444 93 R N 1.776 122.195 120.500 -0.135 0.000 2.096 93 R HA -0.172 4.168 4.340 0.000 0.000 0.240 93 R C 1.988 178.074 176.300 -0.358 0.000 1.139 93 R CA 1.904 57.849 56.100 -0.258 0.000 0.952 93 R CB -0.314 29.773 30.300 -0.356 0.000 0.854 93 R HN 0.532 nan 8.270 nan 0.000 0.436 94 T N 0.056 114.413 114.554 -0.329 0.000 2.592 94 T HA -0.249 4.102 4.350 0.000 0.000 0.267 94 T C 1.858 176.399 174.700 -0.265 0.000 1.060 94 T CA 2.030 63.930 62.100 -0.333 0.000 1.167 94 T CB -0.139 68.671 68.868 -0.098 0.000 0.863 94 T HN 0.334 nan 8.240 nan 0.000 0.431 95 R N -0.128 120.323 120.500 -0.082 0.000 2.073 95 R HA -0.006 4.334 4.340 0.000 0.000 0.229 95 R C 2.868 179.152 176.300 -0.027 0.000 1.120 95 R CA 1.423 57.539 56.100 0.026 0.000 0.967 95 R CB -0.377 29.933 30.300 0.017 0.000 0.862 95 R HN 0.243 nan 8.270 nan 0.000 0.436 96 S N 0.870 116.500 115.700 -0.117 0.000 2.359 96 S HA -0.175 4.295 4.470 0.000 0.000 0.222 96 S C 1.265 175.827 174.600 -0.062 0.000 1.038 96 S CA 1.850 59.959 58.200 -0.153 0.000 1.051 96 S CB -0.361 62.721 63.200 -0.196 0.000 0.944 96 S HN 0.400 nan 8.310 nan 0.000 0.433 97 D N -0.065 120.239 120.400 -0.159 0.000 2.149 97 D HA -0.101 4.539 4.640 0.000 0.000 0.198 97 D C 1.660 177.922 176.300 -0.064 0.000 0.990 97 D CA 1.191 55.096 54.000 -0.157 0.000 0.839 97 D CB -0.383 40.201 40.800 -0.361 0.000 0.948 97 D HN 0.578 nan 8.370 nan 0.000 0.460 98 Y N 0.229 120.532 120.300 0.005 0.000 2.242 98 Y HA -0.106 4.445 4.550 0.000 0.000 0.291 98 Y C 2.618 178.553 175.900 0.059 0.000 1.137 98 Y CA 0.379 58.493 58.100 0.024 0.000 1.181 98 Y CB -0.111 38.352 38.460 0.005 0.000 0.989 98 Y HN -0.080 nan 8.280 nan 0.000 0.527 99 M N -0.637 119.101 119.600 0.231 0.000 2.159 99 M HA -0.168 4.312 4.480 0.000 0.000 0.263 99 M C 2.468 178.982 176.300 0.356 0.000 1.063 99 M CA 1.703 57.151 55.300 0.247 0.000 1.110 99 M CB -0.813 31.898 32.600 0.185 0.000 1.374 99 M HN 0.384 nan 8.290 nan 0.000 0.411 100 G N 0.165 109.214 108.800 0.416 0.000 2.402 100 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 100 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 100 G C 1.527 176.504 174.900 0.129 0.000 1.162 100 G CA 0.480 45.751 45.100 0.285 0.000 0.777 100 G HN 0.319 nan 8.290 nan 0.000 0.539 101 M N 0.001 119.688 119.600 0.145 0.000 2.086 101 M HA 0.036 4.517 4.480 0.000 0.000 0.261 101 M C 2.548 178.898 176.300 0.083 0.000 1.067 101 M CA 1.201 56.569 55.300 0.114 0.000 1.116 101 M CB -0.434 32.268 32.600 0.170 0.000 1.348 101 M HN 0.135 nan 8.290 nan 0.000 0.407 102 L N -0.577 120.697 121.223 0.084 0.000 2.131 102 L HA -0.133 4.208 4.340 0.000 0.000 0.210 102 L C 2.661 179.508 176.870 -0.038 0.000 1.092 102 L CA 1.196 56.050 54.840 0.023 0.000 0.759 102 L CB -1.422 40.647 42.059 0.016 0.000 0.903 102 L HN 0.437 nan 8.230 nan 0.000 0.435 103 G N 0.241 109.031 108.800 -0.016 0.000 2.459 103 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 103 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 103 G C 1.718 176.661 174.900 0.072 0.000 1.183 103 G CA 1.512 46.590 45.100 -0.037 0.000 0.776 103 G HN 0.459 nan 8.290 nan 0.000 0.552 104 T N -0.994 113.592 114.554 0.054 0.000 2.881 104 T HA -0.056 4.294 4.350 0.000 0.000 0.270 104 T C 2.212 176.946 174.700 0.058 0.000 1.068 104 T CA 1.470 63.596 62.100 0.042 0.000 1.131 104 T CB -0.269 68.610 68.868 0.018 0.000 0.871 104 T HN 0.036 nan 8.240 nan 0.000 0.479 105 V N 0.572 120.513 119.914 0.046 0.000 2.591 105 V HA 0.051 4.171 4.120 0.000 0.000 0.249 105 V C 2.661 178.788 176.094 0.054 0.000 1.053 105 V CA 1.545 63.874 62.300 0.048 0.000 1.068 105 V CB -0.646 31.196 31.823 0.032 0.000 0.689 105 V HN 0.402 nan 8.190 nan 0.000 0.462 106 M N 0.381 119.996 119.600 0.026 0.000 2.067 106 M HA -0.166 4.314 4.480 0.000 0.000 0.260 106 M C 2.169 178.596 176.300 0.212 0.000 1.069 106 M CA 1.945 57.267 55.300 0.037 0.000 1.117 106 M CB -0.418 32.046 32.600 -0.227 0.000 1.334 106 M HN 0.316 nan 8.290 nan 0.000 0.407 107 N N -0.182 118.707 118.700 0.315 0.000 2.104 107 N HA -0.132 4.608 4.740 0.000 0.000 0.190 107 N C 1.711 177.422 175.510 0.335 0.000 1.024 107 N CA 1.813 55.099 53.050 0.394 0.000 0.853 107 N CB -0.618 37.991 38.487 0.203 0.000 1.008 107 N HN 0.311 nan 8.380 nan 0.000 0.424 108 S N 1.200 117.012 115.700 0.187 0.000 2.359 108 S HA -0.042 4.428 4.470 0.000 0.000 0.224 108 S C 2.133 176.825 174.600 0.153 0.000 1.035 108 S CA 0.796 59.086 58.200 0.149 0.000 1.018 108 S CB -0.346 62.907 63.200 0.088 0.000 0.876 108 S HN 0.263 nan 8.310 nan 0.000 0.448 109 L N 0.977 122.279 121.223 0.132 0.000 2.141 109 L HA -0.101 4.239 4.340 0.000 0.000 0.209 109 L C 2.731 179.684 176.870 0.138 0.000 1.094 109 L CA 0.975 55.878 54.840 0.105 0.000 0.763 109 L CB -0.673 41.432 42.059 0.076 0.000 0.908 109 L HN 0.322 nan 8.230 nan 0.000 0.437 110 A N 0.136 123.077 122.820 0.203 0.000 1.858 110 A HA -0.225 4.095 4.320 0.000 0.000 0.216 110 A C 2.195 179.964 177.584 0.310 0.000 1.190 110 A CA 1.633 53.827 52.037 0.260 0.000 0.617 110 A CB -0.779 18.377 19.000 0.260 0.000 0.827 110 A HN 0.283 nan 8.150 nan 0.000 0.443 111 L N 0.014 121.404 121.223 0.278 0.000 2.012 111 L HA -0.242 4.098 4.340 0.000 0.000 0.210 111 L C 2.587 179.573 176.870 0.193 0.000 1.073 111 L CA 2.731 57.716 54.840 0.243 0.000 0.748 111 L CB -0.887 41.367 42.059 0.325 0.000 0.891 111 L HN 0.647 nan 8.230 nan 0.000 0.431 112 Q N -0.826 119.059 119.800 0.141 0.000 2.077 112 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 112 Q C 1.992 178.023 176.000 0.053 0.000 0.989 112 Q CA 2.472 58.319 55.803 0.073 0.000 0.853 112 Q CB -0.272 28.491 28.738 0.041 0.000 0.907 112 Q HN 0.689 nan 8.270 nan 0.000 0.418 113 D N -1.072 119.358 120.400 0.049 0.000 2.117 113 D HA -0.166 4.474 4.640 0.000 0.000 0.197 113 D C 1.487 177.711 176.300 -0.128 0.000 0.987 113 D CA 1.331 55.294 54.000 -0.061 0.000 0.829 113 D CB -0.144 40.593 40.800 -0.105 0.000 0.961 113 D HN 0.300 nan 8.370 nan 0.000 0.460 114 F N 0.003 119.941 119.950 -0.020 0.000 2.186 114 F HA 0.032 4.559 4.527 0.000 0.000 0.299 114 F C 2.145 177.932 175.800 -0.023 0.000 1.090 114 F CA 0.539 58.519 58.000 -0.033 0.000 1.307 114 F CB -0.143 38.819 39.000 -0.063 0.000 1.019 114 F HN 0.010 nan 8.300 nan 0.000 0.489 115 L N -0.241 121.068 121.223 0.144 0.000 2.046 115 L HA -0.212 4.128 4.340 0.000 0.000 0.208 115 L C 2.258 179.146 176.870 0.029 0.000 1.077 115 L CA 1.448 56.334 54.840 0.077 0.000 0.747 115 L CB -0.539 41.556 42.059 0.061 0.000 0.896 115 L HN 0.158 nan 8.230 nan 0.000 0.432 116 E N -0.163 120.037 120.200 0.000 0.000 2.204 116 E HA -0.223 4.127 4.350 0.000 0.000 0.194 116 E C 1.934 178.513 176.600 -0.035 0.000 0.989 116 E CA 0.756 57.141 56.400 -0.025 0.000 0.824 116 E CB -0.003 29.673 29.700 -0.041 0.000 0.756 116 E HN 0.393 nan 8.360 nan 0.000 0.477 117 K N 0.617 120.986 120.400 -0.052 0.000 2.439 117 K HA -0.099 4.221 4.320 0.000 0.000 0.197 117 K C 1.288 177.879 176.600 -0.014 0.000 1.041 117 K CA 0.561 56.814 56.287 -0.057 0.000 0.970 117 K CB 0.189 32.623 32.500 -0.110 0.000 0.773 117 K HN -0.069 nan 8.250 nan 0.000 0.479 118 E N -0.817 119.388 120.200 0.008 0.000 2.476 118 E HA 0.070 4.421 4.350 0.000 0.000 0.196 118 E C 0.467 177.074 176.600 0.011 0.000 1.029 118 E CA 0.310 56.723 56.400 0.020 0.000 0.896 118 E CB 0.693 30.417 29.700 0.041 0.000 1.012 118 E HN 0.333 nan 8.360 nan 0.000 0.475 119 G N 0.724 109.524 108.800 0.000 0.000 2.162 119 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 119 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 119 G C 0.057 174.957 174.900 -0.000 0.000 0.976 119 G CA 0.288 45.386 45.100 -0.002 0.000 0.655 119 G HN 0.216 nan 8.290 nan 0.000 0.533 120 I N 1.637 122.208 120.570 0.003 0.000 2.304 120 I HA 0.324 4.495 4.170 0.000 0.000 0.291 120 I C 0.939 177.050 176.117 -0.009 0.000 1.018 120 I CA -1.178 60.124 61.300 0.002 0.000 1.260 120 I CB 1.105 39.112 38.000 0.012 0.000 1.390 120 I HN -0.115 nan 8.210 nan 0.000 0.475 121 V N 7.060 126.964 119.914 -0.016 0.000 2.470 121 V HA 0.216 4.336 4.120 0.000 0.000 0.276 121 V C 0.602 176.664 176.094 -0.052 0.000 1.040 121 V CA 0.193 62.474 62.300 -0.033 0.000 1.008 121 V CB 0.504 32.309 31.823 -0.030 0.000 0.990 121 V HN 0.818 nan 8.190 nan 0.000 0.477 122 T N 6.167 120.680 114.554 -0.068 0.000 2.876 122 T HA 0.618 4.968 4.350 0.000 0.000 0.289 122 T C -0.449 174.171 174.700 -0.134 0.000 1.014 122 T CA -0.823 61.226 62.100 -0.084 0.000 0.986 122 T CB 1.713 70.557 68.868 -0.040 0.000 1.021 122 T HN 0.475 nan 8.240 nan 0.000 0.458 123 R N 1.423 121.807 120.500 -0.193 0.000 2.740 123 R HA 0.708 5.048 4.340 0.000 0.000 0.282 123 R C -1.272 174.939 176.300 -0.148 0.000 0.969 123 R CA -0.864 55.098 56.100 -0.231 0.000 0.918 123 R CB 1.994 31.989 30.300 -0.509 0.000 1.175 123 R HN 0.426 nan 8.270 nan 0.000 0.464 124 V N 3.517 123.383 119.914 -0.081 0.000 2.350 124 V HA 0.312 4.432 4.120 0.000 0.000 0.285 124 V C -0.068 176.045 176.094 0.032 0.000 1.014 124 V CA -0.713 61.570 62.300 -0.028 0.000 0.831 124 V CB 1.506 33.333 31.823 0.007 0.000 1.000 124 V HN 0.515 nan 8.190 nan 0.000 0.433 125 Q N 2.773 122.618 119.800 0.075 0.000 2.271 125 Q HA 0.560 4.901 4.340 0.000 0.000 0.258 125 Q C -0.058 176.105 176.000 0.271 0.000 0.936 125 Q CA -0.480 55.457 55.803 0.224 0.000 0.909 125 Q CB 2.314 31.285 28.738 0.387 0.000 1.253 125 Q HN 0.846 nan 8.270 nan 0.000 0.440 126 T N -1.976 112.710 114.554 0.221 0.000 2.797 126 T HA 0.531 4.881 4.350 0.000 0.000 0.279 126 T C 0.808 175.609 174.700 0.168 0.000 0.991 126 T CA -0.478 61.723 62.100 0.167 0.000 0.979 126 T CB 1.701 70.633 68.868 0.107 0.000 0.943 126 T HN 0.580 nan 8.240 nan 0.000 0.444 127 A N 3.410 126.280 122.820 0.083 0.000 1.902 127 A HA 0.195 4.515 4.320 0.000 0.000 0.217 127 A C 1.034 178.660 177.584 0.070 0.000 1.181 127 A CA 0.641 52.687 52.037 0.015 0.000 0.623 127 A CB -0.754 18.178 19.000 -0.113 0.000 0.818 127 A HN 0.870 nan 8.150 nan 0.000 0.443 128 I N 1.623 122.234 120.570 0.068 0.000 2.379 128 I HA 0.097 4.267 4.170 0.000 0.000 0.290 128 I C -0.104 176.050 176.117 0.062 0.000 1.063 128 I CA -0.146 61.189 61.300 0.057 0.000 1.351 128 I CB 1.191 39.213 38.000 0.037 0.000 1.410 128 I HN -0.031 nan 8.210 nan 0.000 0.505 129 T N 8.140 122.731 114.554 0.061 0.000 2.888 129 T HA 0.242 4.592 4.350 0.000 0.000 0.301 129 T C 0.441 175.163 174.700 0.037 0.000 1.001 129 T CA 0.180 62.316 62.100 0.060 0.000 1.147 129 T CB 0.232 69.134 68.868 0.057 0.000 0.931 129 T HN 0.474 nan 8.240 nan 0.000 0.541 130 M N 3.277 122.900 119.600 0.038 0.000 3.124 130 M HA 0.286 4.766 4.480 0.000 0.000 0.298 130 M C 1.337 177.651 176.300 0.023 0.000 1.403 130 M CA -0.629 54.686 55.300 0.024 0.000 0.651 130 M CB 0.518 33.133 32.600 0.025 0.000 1.412 130 M HN 0.956 nan 8.290 nan 0.000 0.477 131 G N 2.493 111.306 108.800 0.022 0.000 2.698 131 G HA2 -0.349 3.612 3.960 0.000 0.000 0.346 131 G HA3 -0.349 3.612 3.960 0.000 0.000 0.346 131 G C 0.655 175.567 174.900 0.020 0.000 1.287 131 G CA 1.226 46.337 45.100 0.018 0.000 0.990 131 G HN 0.769 nan 8.290 nan 0.000 0.545 132 Q N 0.293 120.102 119.800 0.015 0.000 2.360 132 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 132 Q C 2.336 178.344 176.000 0.013 0.000 0.915 132 Q CA 1.158 56.969 55.803 0.013 0.000 0.943 132 Q CB 0.334 29.077 28.738 0.009 0.000 1.064 132 Q HN 0.491 nan 8.270 nan 0.000 0.511 133 V N 1.067 120.990 119.914 0.015 0.000 2.427 133 V HA -0.010 4.110 4.120 0.000 0.000 0.248 133 V C 1.163 177.270 176.094 0.021 0.000 1.051 133 V CA 1.607 63.916 62.300 0.015 0.000 1.048 133 V CB -0.335 31.496 31.823 0.014 0.000 0.666 133 V HN 0.607 nan 8.190 nan 0.000 0.456 134 A N -1.486 121.351 122.820 0.029 0.000 2.483 134 A HA 0.527 4.847 4.320 0.000 0.000 0.294 134 A C -0.963 176.651 177.584 0.050 0.000 1.077 134 A CA -0.745 51.314 52.037 0.035 0.000 0.633 134 A CB 0.603 19.628 19.000 0.043 0.000 1.318 134 A HN 0.189 nan 8.150 nan 0.000 0.455 135 E N 0.728 120.965 120.200 0.061 0.000 2.374 135 E HA 0.419 4.769 4.350 0.000 0.000 0.260 135 E C -2.339 174.327 176.600 0.111 0.000 1.101 135 E CA -1.500 54.949 56.400 0.082 0.000 0.907 135 E CB 0.412 30.171 29.700 0.098 0.000 1.014 135 E HN 0.370 nan 8.360 nan 0.000 0.427 136 P HA -0.085 nan 4.420 nan 0.000 0.272 136 P C -1.046 176.364 177.300 0.182 0.000 1.223 136 P CA 0.023 63.199 63.100 0.126 0.000 0.784 136 P CB 0.226 31.976 31.700 0.082 0.000 0.923 137 Y N 3.286 123.646 120.300 0.100 0.000 2.537 137 Y HA 0.359 4.910 4.550 0.000 0.000 0.339 137 Y C -0.718 175.237 175.900 0.092 0.000 1.066 137 Y CA -0.014 58.161 58.100 0.126 0.000 1.357 137 Y CB -0.229 38.279 38.460 0.080 0.000 1.175 137 Y HN 0.141 nan 8.280 nan 0.000 0.525 138 L N 10.871 131.844 121.223 -0.417 0.000 2.440 138 L HA 0.328 4.668 4.340 0.000 0.000 0.261 138 L C -1.917 174.755 176.870 -0.329 0.000 1.382 138 L CA -1.549 53.078 54.840 -0.355 0.000 0.871 138 L CB 1.543 43.531 42.059 -0.119 0.000 1.052 138 L HN 0.441 nan 8.230 nan 0.000 0.509 139 P HA -0.151 nan 4.420 nan 0.000 0.219 139 P C 1.681 178.931 177.300 -0.082 0.000 1.146 139 P CA 1.231 64.207 63.100 -0.205 0.000 0.808 139 P CB 0.529 32.094 31.700 -0.224 0.000 0.779 140 L N -0.360 120.792 121.223 -0.119 0.000 2.083 140 L HA -0.123 4.217 4.340 0.000 0.000 0.209 140 L C 2.851 179.656 176.870 -0.109 0.000 1.083 140 L CA 1.567 56.355 54.840 -0.087 0.000 0.752 140 L CB -0.585 41.424 42.059 -0.083 0.000 0.899 140 L HN -0.007 nan 8.230 nan 0.000 0.433 141 R N -0.221 120.189 120.500 -0.149 0.000 2.200 141 R HA 0.092 4.432 4.340 0.000 0.000 0.208 141 R C 2.330 178.413 176.300 -0.361 0.000 1.033 141 R CA 0.774 56.703 56.100 -0.284 0.000 1.000 141 R CB -0.486 29.609 30.300 -0.342 0.000 0.906 141 R HN 0.205 nan 8.270 nan 0.000 0.462 142 A N 1.777 124.544 122.820 -0.087 0.000 1.873 142 A HA -0.153 4.167 4.320 0.000 0.000 0.218 142 A C 2.403 180.010 177.584 0.039 0.000 1.193 142 A CA 1.837 53.924 52.037 0.083 0.000 0.629 142 A CB -0.775 18.393 19.000 0.279 0.000 0.826 142 A HN 0.123 nan 8.150 nan 0.000 0.447 143 V N -0.003 119.922 119.914 0.019 0.000 2.392 143 V HA -0.247 3.873 4.120 0.000 0.000 0.249 143 V C 2.735 178.820 176.094 -0.015 0.000 1.059 143 V CA 2.099 64.410 62.300 0.019 0.000 1.051 143 V CB -0.857 30.973 31.823 0.012 0.000 0.658 143 V HN 0.469 nan 8.190 nan 0.000 0.455 144 R N -0.728 119.721 120.500 -0.086 0.000 2.081 144 R HA -0.146 4.194 4.340 0.000 0.000 0.235 144 R C 2.309 178.578 176.300 -0.051 0.000 1.131 144 R CA 1.581 57.620 56.100 -0.102 0.000 0.960 144 R CB -0.685 29.506 30.300 -0.181 0.000 0.856 144 R HN 0.601 nan 8.270 nan 0.000 0.436 145 H N 0.757 119.826 119.070 -0.002 0.000 2.352 145 H HA -0.095 4.461 4.556 0.000 0.000 0.299 145 H C 2.259 177.582 175.328 -0.008 0.000 1.097 145 H CA 1.216 57.258 56.048 -0.010 0.000 1.311 145 H CB -0.399 29.349 29.762 -0.024 0.000 1.377 145 H HN 0.142 nan 8.280 nan 0.000 0.504 146 L N 0.552 121.849 121.223 0.123 0.000 1.989 146 L HA -0.189 4.151 4.340 0.000 0.000 0.211 146 L C 2.364 179.265 176.870 0.052 0.000 1.071 146 L CA 1.441 56.324 54.840 0.071 0.000 0.749 146 L CB -0.441 41.654 42.059 0.060 0.000 0.890 146 L HN 0.271 nan 8.230 nan 0.000 0.431 147 E N -0.058 120.166 120.200 0.040 0.000 2.333 147 E HA -0.206 4.144 4.350 0.000 0.000 0.198 147 E C 1.709 178.327 176.600 0.030 0.000 1.007 147 E CA 0.814 57.231 56.400 0.027 0.000 0.845 147 E CB 0.061 29.769 29.700 0.014 0.000 0.766 147 E HN 0.402 nan 8.360 nan 0.000 0.507 148 K N -0.846 119.579 120.400 0.043 0.000 2.404 148 K HA 0.073 4.393 4.320 0.000 0.000 0.194 148 K C 1.032 177.653 176.600 0.035 0.000 1.023 148 K CA 0.450 56.762 56.287 0.042 0.000 1.094 148 K CB 0.823 33.360 32.500 0.062 0.000 0.841 148 K HN 0.232 nan 8.250 nan 0.000 0.523 149 G N 1.703 110.523 108.800 0.034 0.000 2.217 149 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 149 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 149 G C 0.086 174.999 174.900 0.021 0.000 0.990 149 G CA -0.112 45.004 45.100 0.025 0.000 0.627 149 G HN 0.232 nan 8.290 nan 0.000 0.522 150 R N -0.083 120.432 120.500 0.025 0.000 2.784 150 R HA 0.474 4.814 4.340 0.000 0.000 0.266 150 R C 0.633 176.929 176.300 -0.006 0.000 1.044 150 R CA 0.195 56.294 56.100 -0.002 0.000 1.151 150 R CB 0.615 30.902 30.300 -0.022 0.000 1.037 150 R HN 0.157 nan 8.270 nan 0.000 0.478 151 V N 2.641 122.535 119.914 -0.032 0.000 2.509 151 V HA 0.275 4.395 4.120 0.000 0.000 0.284 151 V C -0.261 175.776 176.094 -0.094 0.000 1.047 151 V CA -0.569 61.707 62.300 -0.041 0.000 0.952 151 V CB 1.746 33.554 31.823 -0.023 0.000 0.988 151 V HN 0.389 nan 8.190 nan 0.000 0.469 152 V N 6.224 126.059 119.914 -0.132 0.000 2.417 152 V HA 0.506 4.626 4.120 0.000 0.000 0.291 152 V C -0.200 175.676 176.094 -0.364 0.000 1.024 152 V CA -0.390 61.749 62.300 -0.269 0.000 0.861 152 V CB 1.605 33.221 31.823 -0.345 0.000 0.985 152 V HN 0.647 nan 8.190 nan 0.000 0.436 153 I N 4.767 125.150 120.570 -0.310 0.000 2.378 153 I HA 0.469 4.639 4.170 0.000 0.000 0.291 153 I C -0.943 175.034 176.117 -0.233 0.000 0.992 153 I CA -0.345 60.829 61.300 -0.210 0.000 1.154 153 I CB 1.495 39.467 38.000 -0.048 0.000 1.315 153 I HN 0.370 nan 8.210 nan 0.000 0.448 154 F N 3.754 123.738 119.950 0.056 0.000 2.410 154 F HA 0.645 5.172 4.527 0.000 0.000 0.349 154 F C 0.905 176.715 175.800 0.016 0.000 1.117 154 F CA -0.532 57.499 58.000 0.052 0.000 1.104 154 F CB 1.601 40.621 39.000 0.034 0.000 1.122 154 F HN 0.418 nan 8.300 nan 0.000 0.483 155 G N 0.818 109.740 108.800 0.204 0.000 2.537 155 G HA2 0.572 4.532 3.960 0.000 0.000 0.308 155 G HA3 0.572 4.532 3.960 0.000 0.000 0.308 155 G C -0.180 174.769 174.900 0.082 0.000 1.237 155 G CA -0.558 44.608 45.100 0.110 0.000 0.968 155 G HN 1.238 nan 8.290 nan 0.000 0.481 156 A N -1.104 121.753 122.820 0.061 0.000 2.969 156 A HA 0.268 4.588 4.320 0.000 0.000 0.252 156 A C 2.225 179.833 177.584 0.040 0.000 1.377 156 A CA 1.567 53.641 52.037 0.061 0.000 0.859 156 A CB -1.549 17.491 19.000 0.067 0.000 1.077 156 A HN 3.045 nan 8.150 nan 0.000 0.671 157 G N -1.438 107.372 108.800 0.017 0.000 2.651 157 G HA2 -0.272 3.688 3.960 0.000 0.000 0.315 157 G HA3 -0.272 3.688 3.960 0.000 0.000 0.315 157 G C 0.797 175.640 174.900 -0.094 0.000 1.258 157 G CA 1.211 46.301 45.100 -0.017 0.000 1.002 157 G HN 1.440 nan 8.290 nan 0.000 0.551 158 M N 1.760 121.310 119.600 -0.083 0.000 2.404 158 M HA 0.403 4.883 4.480 0.000 0.000 0.271 158 M C 1.646 177.916 176.300 -0.050 0.000 1.128 158 M CA 1.269 56.471 55.300 -0.163 0.000 0.982 158 M CB 0.412 32.884 32.600 -0.212 0.000 1.445 158 M HN 2.057 nan 8.290 nan 0.000 0.495 159 G N 1.512 110.333 108.800 0.035 0.000 2.160 159 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 159 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 159 G C -0.278 174.746 174.900 0.207 0.000 1.008 159 G CA 0.152 45.327 45.100 0.124 0.000 0.724 159 G HN 0.452 nan 8.290 nan 0.000 0.514 160 L N -0.338 120.995 121.223 0.182 0.000 2.464 160 L HA 0.473 4.813 4.340 0.000 0.000 0.266 160 L C -2.329 174.588 176.870 0.079 0.000 0.965 160 L CA -2.367 52.589 54.840 0.193 0.000 0.833 160 L CB 2.621 44.870 42.059 0.317 0.000 1.296 160 L HN -0.145 nan 8.230 nan 0.000 0.405 161 P HA 0.223 nan 4.420 nan 0.000 0.273 161 P C -0.682 176.513 177.300 -0.175 0.000 1.250 161 P CA 0.164 63.073 63.100 -0.318 0.000 0.793 161 P CB 0.212 31.567 31.700 -0.575 0.000 1.011 162 Y N -4.032 116.137 120.300 -0.219 0.000 4.929 162 Y HA -0.229 4.321 4.550 0.000 0.000 0.253 162 Y C 0.117 175.799 175.900 -0.362 0.000 0.946 162 Y CA 0.399 58.323 58.100 -0.294 0.000 1.905 162 Y CB -2.779 35.459 38.460 -0.370 0.000 1.400 162 Y HN 0.196 nan 8.280 nan 0.000 0.531 163 F N 1.128 121.101 119.950 0.039 0.000 2.426 163 F HA 0.459 4.986 4.527 0.000 0.000 0.348 163 F C 0.857 176.654 175.800 -0.006 0.000 1.124 163 F CA -0.701 57.311 58.000 0.020 0.000 1.008 163 F CB 1.158 40.162 39.000 0.005 0.000 1.139 163 F HN -0.003 nan 8.300 nan 0.000 0.452 164 S N 1.207 117.040 115.700 0.222 0.000 2.606 164 S HA 0.088 4.558 4.470 0.000 0.000 0.257 164 S C 1.082 175.730 174.600 0.080 0.000 1.327 164 S CA -0.384 57.885 58.200 0.114 0.000 0.984 164 S CB 1.046 64.304 63.200 0.096 0.000 0.941 164 S HN 0.655 nan 8.310 nan 0.000 0.576 165 T N 1.051 115.629 114.554 0.040 0.000 2.777 165 T HA -0.089 4.261 4.350 0.000 0.000 0.266 165 T C 1.201 175.910 174.700 0.014 0.000 1.040 165 T CA 1.550 63.657 62.100 0.012 0.000 1.141 165 T CB -0.668 68.194 68.868 -0.011 0.000 0.868 165 T HN 0.635 nan 8.240 nan 0.000 0.444 166 D N 1.211 121.629 120.400 0.031 0.000 2.133 166 D HA -0.092 4.548 4.640 0.000 0.000 0.195 166 D C 2.296 178.615 176.300 0.031 0.000 0.997 166 D CA 1.382 55.406 54.000 0.040 0.000 0.840 166 D CB -0.601 40.237 40.800 0.063 0.000 0.947 166 D HN 0.340 nan 8.370 nan 0.000 0.452 167 T N 0.324 114.903 114.554 0.041 0.000 2.746 167 T HA -0.104 4.246 4.350 0.000 0.000 0.267 167 T C 2.038 176.680 174.700 -0.096 0.000 1.039 167 T CA 1.655 63.754 62.100 -0.001 0.000 1.142 167 T CB -0.491 68.417 68.868 0.066 0.000 0.866 167 T HN 0.158 nan 8.240 nan 0.000 0.444 168 T N 2.103 116.602 114.554 -0.091 0.000 2.720 168 T HA -0.061 4.289 4.350 0.000 0.000 0.268 168 T C 2.407 177.036 174.700 -0.118 0.000 1.037 168 T CA 1.168 63.182 62.100 -0.144 0.000 1.144 168 T CB -0.623 68.185 68.868 -0.100 0.000 0.864 168 T HN 0.444 nan 8.240 nan 0.000 0.444 169 A N 1.789 124.579 122.820 -0.050 0.000 1.859 169 A HA -0.008 4.312 4.320 0.000 0.000 0.217 169 A C 2.691 180.255 177.584 -0.032 0.000 1.198 169 A CA 2.269 54.297 52.037 -0.016 0.000 0.629 169 A CB -1.392 17.617 19.000 0.014 0.000 0.830 169 A HN 0.530 nan 8.150 nan 0.000 0.446 170 A N -1.440 121.358 122.820 -0.036 0.000 1.873 170 A HA -0.270 4.050 4.320 0.000 0.000 0.218 170 A C 2.252 179.791 177.584 -0.075 0.000 1.193 170 A CA 2.043 54.055 52.037 -0.042 0.000 0.629 170 A CB -0.683 18.295 19.000 -0.036 0.000 0.826 170 A HN 0.578 nan 8.150 nan 0.000 0.447 171 Q N -0.840 118.886 119.800 -0.123 0.000 2.050 171 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 171 Q C 2.340 178.253 176.000 -0.144 0.000 0.980 171 Q CA 1.779 57.492 55.803 -0.150 0.000 0.840 171 Q CB -0.224 28.378 28.738 -0.226 0.000 0.898 171 Q HN 0.473 nan 8.270 nan 0.000 0.424 172 R N 0.403 120.781 120.500 -0.203 0.000 2.091 172 R HA -0.061 4.279 4.340 0.000 0.000 0.238 172 R C 2.197 178.449 176.300 -0.080 0.000 1.136 172 R CA 1.493 57.435 56.100 -0.264 0.000 0.959 172 R CB -1.311 28.711 30.300 -0.463 0.000 0.856 172 R HN 0.378 nan 8.270 nan 0.000 0.437 173 A N 0.631 123.434 122.820 -0.028 0.000 1.892 173 A HA -0.179 4.141 4.320 0.000 0.000 0.218 173 A C 2.253 179.838 177.584 0.002 0.000 1.188 173 A CA 1.629 53.675 52.037 0.014 0.000 0.631 173 A CB -0.743 18.259 19.000 0.004 0.000 0.822 173 A HN 0.258 nan 8.150 nan 0.000 0.447 174 L N -0.970 120.237 121.223 -0.026 0.000 2.046 174 L HA -0.183 4.157 4.340 0.000 0.000 0.208 174 L C 2.696 179.558 176.870 -0.014 0.000 1.077 174 L CA 1.578 56.403 54.840 -0.025 0.000 0.747 174 L CB -0.615 41.418 42.059 -0.044 0.000 0.896 174 L HN 0.475 nan 8.230 nan 0.000 0.432 175 E N 0.427 120.616 120.200 -0.018 0.000 2.106 175 E HA -0.189 4.161 4.350 0.000 0.000 0.192 175 E C 1.999 178.612 176.600 0.022 0.000 0.984 175 E CA 1.439 57.838 56.400 -0.001 0.000 0.806 175 E CB -0.037 29.672 29.700 0.015 0.000 0.750 175 E HN 0.651 nan 8.360 nan 0.000 0.458 176 I N -2.680 117.922 120.570 0.053 0.000 3.735 176 I HA 0.283 4.453 4.170 0.000 0.000 0.310 176 I C 1.059 177.213 176.117 0.061 0.000 1.270 176 I CA 0.463 61.817 61.300 0.090 0.000 1.207 176 I CB -0.076 38.035 38.000 0.186 0.000 1.013 176 I HN -0.005 nan 8.210 nan 0.000 0.452 177 G N 1.755 110.577 108.800 0.038 0.000 2.305 177 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 177 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 177 G C 0.445 175.369 174.900 0.041 0.000 1.036 177 G CA 0.183 45.301 45.100 0.030 0.000 0.887 177 G HN 0.999 nan 8.290 nan 0.000 0.505 178 A N -0.678 122.170 122.820 0.046 0.000 2.448 178 A HA 0.513 4.833 4.320 0.000 0.000 0.239 178 A C 1.295 178.903 177.584 0.041 0.000 1.080 178 A CA 0.761 52.826 52.037 0.046 0.000 0.779 178 A CB 0.387 19.413 19.000 0.042 0.000 1.026 178 A HN 0.262 nan 8.150 nan 0.000 0.499 179 D N -0.834 119.598 120.400 0.053 0.000 2.271 179 D HA 0.163 4.803 4.640 0.000 0.000 0.206 179 D C 0.236 176.564 176.300 0.047 0.000 0.967 179 D CA 1.221 55.281 54.000 0.099 0.000 0.867 179 D CB 0.465 41.405 40.800 0.233 0.000 0.960 179 D HN 0.283 nan 8.370 nan 0.000 0.509 180 V N 0.229 120.091 119.914 -0.086 0.000 3.077 180 V HA 0.257 4.378 4.120 0.000 0.000 0.299 180 V C -1.565 174.443 176.094 -0.142 0.000 1.276 180 V CA -0.829 61.362 62.300 -0.182 0.000 0.993 180 V CB 2.571 34.057 31.823 -0.561 0.000 1.076 180 V HN -0.258 nan 8.190 nan 0.000 0.434 181 V N 6.938 126.802 119.914 -0.084 0.000 2.368 181 V HA 0.388 4.508 4.120 0.000 0.000 0.266 181 V C 0.192 176.258 176.094 -0.046 0.000 1.045 181 V CA -0.330 61.947 62.300 -0.038 0.000 0.899 181 V CB 1.054 32.882 31.823 0.008 0.000 1.006 181 V HN 0.643 nan 8.190 nan 0.000 0.470 182 L N 6.265 127.459 121.223 -0.048 0.000 2.325 182 L HA 0.365 4.705 4.340 0.000 0.000 0.284 182 L C 0.196 177.167 176.870 0.168 0.000 1.089 182 L CA 0.066 54.911 54.840 0.007 0.000 0.836 182 L CB 0.505 42.526 42.059 -0.063 0.000 1.184 182 L HN 0.476 nan 8.230 nan 0.000 0.444 183 M N 3.790 123.523 119.600 0.222 0.000 2.111 183 M HA 0.284 4.764 4.480 0.000 0.000 0.351 183 M C 0.249 176.648 176.300 0.165 0.000 1.214 183 M CA -0.336 55.066 55.300 0.169 0.000 1.120 183 M CB 1.139 33.808 32.600 0.114 0.000 1.443 183 M HN 0.596 nan 8.290 nan 0.000 0.429 184 A N 5.177 128.036 122.820 0.066 0.000 2.450 184 A HA 0.520 4.840 4.320 0.000 0.000 0.255 184 A C 0.264 177.721 177.584 -0.213 0.000 1.096 184 A CA 0.080 51.981 52.037 -0.226 0.000 0.778 184 A CB 0.509 19.433 19.000 -0.127 0.000 1.031 184 A HN 0.720 nan 8.150 nan 0.000 0.494 185 K N 0.539 120.743 120.400 -0.327 0.000 2.495 185 K HA 0.612 4.932 4.320 0.000 0.000 0.268 185 K C 0.477 176.959 176.600 -0.196 0.000 1.008 185 K CA -0.118 56.053 56.287 -0.193 0.000 0.882 185 K CB 2.087 34.508 32.500 -0.130 0.000 1.443 185 K HN 0.592 nan 8.250 nan 0.000 0.447 186 A N 0.419 123.166 122.820 -0.122 0.000 2.147 186 A HA 0.180 4.500 4.320 0.000 0.000 0.211 186 A C 0.464 178.001 177.584 -0.079 0.000 1.160 186 A CA 0.478 52.457 52.037 -0.096 0.000 0.781 186 A CB 0.328 19.287 19.000 -0.069 0.000 0.842 186 A HN 0.204 nan 8.150 nan 0.000 0.475 187 V N 0.705 120.575 119.914 -0.073 0.000 2.547 187 V HA 0.161 4.281 4.120 0.000 0.000 0.299 187 V C 0.471 176.538 176.094 -0.046 0.000 1.040 187 V CA -0.595 61.676 62.300 -0.049 0.000 0.913 187 V CB 1.623 33.425 31.823 -0.035 0.000 0.992 187 V HN 0.372 nan 8.190 nan 0.000 0.449 188 D N 2.448 122.835 120.400 -0.022 0.000 2.182 188 D HA -0.008 4.632 4.640 0.000 0.000 0.201 188 D C 0.924 177.243 176.300 0.032 0.000 0.986 188 D CA 1.873 55.875 54.000 0.003 0.000 0.847 188 D CB 0.459 41.269 40.800 0.015 0.000 0.942 188 D HN 0.797 nan 8.370 nan 0.000 0.467 189 G N -1.180 107.633 108.800 0.022 0.000 2.818 189 G HA2 0.364 4.324 3.960 0.000 0.000 0.109 189 G HA3 0.364 4.324 3.960 0.000 0.000 0.109 189 G C -0.917 173.993 174.900 0.016 0.000 1.206 189 G CA -0.033 45.090 45.100 0.038 0.000 1.243 189 G HN 0.029 nan 8.290 nan 0.000 0.609 205 T N -2.456 112.110 114.554 0.020 0.000 2.966 205 T HA 0.838 5.188 4.350 0.000 0.000 0.254 205 T C 0.568 175.285 174.700 0.028 0.000 0.961 205 T CA 0.885 63.001 62.100 0.027 0.000 0.915 205 T CB 0.803 69.686 68.868 0.025 0.000 1.186 205 T HN 2.781 nan 8.240 nan 0.000 0.505 206 A N 1.059 123.893 122.820 0.023 0.000 2.532 206 A HA 0.720 5.040 4.320 0.000 0.000 0.296 206 A C -0.891 176.704 177.584 0.018 0.000 1.058 206 A CA -0.421 51.630 52.037 0.022 0.000 0.729 206 A CB 1.315 20.329 19.000 0.024 0.000 1.285 206 A HN 1.157 nan 8.150 nan 0.000 0.396 207 V N -0.521 119.400 119.914 0.013 0.000 3.202 207 V HA 0.977 5.097 4.120 0.000 0.000 0.306 207 V C 0.102 176.201 176.094 0.009 0.000 1.283 207 V CA -0.182 62.127 62.300 0.015 0.000 1.065 207 V CB 1.246 33.078 31.823 0.015 0.000 1.079 207 V HN 1.854 nan 8.190 nan 0.000 0.448 208 S N -1.485 114.235 115.700 0.032 0.000 2.713 208 S HA 0.529 4.999 4.470 0.000 0.000 0.283 208 S C 0.674 175.323 174.600 0.082 0.000 1.161 208 S CA 0.112 58.346 58.200 0.056 0.000 0.999 208 S CB 1.004 64.259 63.200 0.091 0.000 1.039 208 S HN 0.864 nan 8.310 nan 0.000 0.548 209 H N 0.745 119.891 119.070 0.126 0.000 2.389 209 H HA 0.065 4.622 4.556 0.000 0.000 0.299 209 H C 2.724 178.215 175.328 0.271 0.000 1.081 209 H CA 2.393 58.567 56.048 0.210 0.000 1.345 209 H CB -0.335 29.413 29.762 -0.024 0.000 1.393 209 H HN 0.716 nan 8.280 nan 0.000 0.520 210 R N 1.138 121.797 120.500 0.264 0.000 2.090 210 R HA -0.064 4.276 4.340 0.000 0.000 0.228 210 R C 2.084 178.463 176.300 0.132 0.000 1.110 210 R CA 1.669 57.877 56.100 0.180 0.000 0.973 210 R CB -0.984 nan 30.300 nan 0.000 0.869 210 R HN 0.557 nan 8.270 nan 0.000 0.440 211 E N 0.180 120.446 120.200 0.110 0.000 2.077 211 E HA -0.128 4.222 4.350 0.000 0.000 0.193 211 E C 2.004 178.630 176.600 0.043 0.000 0.989 211 E CA 1.455 57.893 56.400 0.064 0.000 0.800 211 E CB -0.087 29.643 29.700 0.050 0.000 0.746 211 E HN 0.356 nan 8.360 nan 0.000 0.452 212 V N 1.009 120.956 119.914 0.055 0.000 2.343 212 V HA -0.306 3.814 4.120 0.000 0.000 0.247 212 V C 2.767 178.814 176.094 -0.077 0.000 1.051 212 V CA 1.934 64.204 62.300 -0.049 0.000 1.036 212 V CB -1.040 30.695 31.823 -0.146 0.000 0.654 212 V HN 0.492 nan 8.190 nan 0.000 0.451 213 L N -0.480 120.755 121.223 0.021 0.000 2.017 213 L HA -0.221 4.119 4.340 0.000 0.000 0.208 213 L C 2.295 179.174 176.870 0.015 0.000 1.073 213 L CA 2.952 57.810 54.840 0.030 0.000 0.745 213 L CB -1.571 nan 42.059 nan 0.000 0.894 213 L HN 0.379 nan 8.230 nan 0.000 0.432 214 D N -0.268 120.150 120.400 0.029 0.000 2.077 214 D HA -0.094 4.546 4.640 0.000 0.000 0.193 214 D C 2.567 178.868 176.300 0.002 0.000 0.989 214 D CA 2.364 56.376 54.000 0.020 0.000 0.831 214 D CB -0.374 40.442 40.800 0.027 0.000 0.979 214 D HN 0.548 nan 8.370 nan 0.000 0.449 215 R N 0.204 120.701 120.500 -0.004 0.000 2.096 215 R HA 0.101 4.441 4.340 0.000 0.000 0.235 215 R C 2.053 178.338 176.300 -0.025 0.000 1.127 215 R CA 2.289 58.381 56.100 -0.013 0.000 0.968 215 R CB -1.252 29.040 30.300 -0.014 0.000 0.861 215 R HN 0.463 nan 8.270 nan 0.000 0.440 216 G N -3.452 105.322 108.800 -0.043 0.000 2.184 216 G HA2 0.286 4.246 3.960 0.000 0.000 0.206 216 G HA3 0.286 4.246 3.960 0.000 0.000 0.206 216 G C 0.725 175.578 174.900 -0.078 0.000 0.995 216 G CA 0.354 45.421 45.100 -0.055 0.000 0.651 216 G HN 1.527 nan 8.290 nan 0.000 0.511 217 L N 0.121 121.293 121.223 -0.085 0.000 2.581 217 L HA 0.677 5.017 4.340 0.000 0.000 0.299 217 L C 1.400 178.182 176.870 -0.147 0.000 1.261 217 L CA 2.089 56.870 54.840 -0.099 0.000 0.866 217 L CB -1.357 40.647 42.059 -0.092 0.000 1.113 217 L HN 1.815 nan 8.230 nan 0.000 0.514 221 D N 1.216 121.652 120.400 0.060 0.000 3.146 221 D HA 0.041 4.681 4.640 0.000 0.000 0.205 221 D C 1.481 177.845 176.300 0.108 0.000 1.060 221 D CA 0.968 55.011 54.000 0.070 0.000 0.765 221 D CB 0.719 41.567 40.800 0.081 0.000 1.160 221 D HN 1.016 nan 8.370 nan 0.000 0.523 222 A N 4.086 126.957 122.820 0.084 0.000 1.859 222 A HA -0.227 4.093 4.320 0.000 0.000 0.217 222 A C 2.254 179.938 177.584 0.166 0.000 1.198 222 A CA 2.554 54.657 52.037 0.110 0.000 0.629 222 A CB -0.955 18.086 19.000 0.069 0.000 0.830 222 A HN 0.763 nan 8.150 nan 0.000 0.446 223 T N 0.441 115.078 114.554 0.138 0.000 2.759 223 T HA -0.051 4.299 4.350 0.000 0.000 0.269 223 T C 2.121 176.912 174.700 0.153 0.000 1.042 223 T CA 1.666 63.856 62.100 0.150 0.000 1.140 223 T CB -0.515 68.457 68.868 0.173 0.000 0.864 223 T HN 0.644 nan 8.240 nan 0.000 0.455 224 A N 1.079 123.993 122.820 0.156 0.000 1.877 224 A HA -0.012 4.308 4.320 0.000 0.000 0.216 224 A C 2.006 179.679 177.584 0.148 0.000 1.186 224 A CA 1.257 53.370 52.037 0.128 0.000 0.620 224 A CB -1.000 18.074 19.000 0.124 0.000 0.822 224 A HN 0.464 nan 8.150 nan 0.000 0.443 225 F N 1.570 121.554 119.950 0.057 0.000 2.216 225 F HA -0.132 4.396 4.527 0.000 0.000 0.300 225 F C 2.470 178.317 175.800 0.077 0.000 1.085 225 F CA 1.657 59.703 58.000 0.076 0.000 1.326 225 F CB -0.105 38.939 39.000 0.072 0.000 1.027 225 F HN 0.215 nan 8.300 nan 0.000 0.497 226 S N 0.519 116.295 115.700 0.126 0.000 2.383 226 S HA -0.140 4.330 4.470 0.000 0.000 0.227 226 S C 2.158 176.721 174.600 -0.060 0.000 1.026 226 S CA 1.022 59.240 58.200 0.030 0.000 0.981 226 S CB -0.580 62.670 63.200 0.084 0.000 0.818 226 S HN 0.426 nan 8.310 nan 0.000 0.472 227 L N 0.769 121.969 121.223 -0.038 0.000 2.083 227 L HA -0.159 4.181 4.340 0.000 0.000 0.209 227 L C 2.148 178.946 176.870 -0.120 0.000 1.083 227 L CA 1.159 55.961 54.840 -0.063 0.000 0.752 227 L CB -0.337 41.694 42.059 -0.046 0.000 0.899 227 L HN 0.429 nan 8.230 nan 0.000 0.433 228 C N -1.194 118.008 119.300 -0.163 0.000 2.475 228 C HA -0.137 4.323 4.460 0.000 0.000 0.279 228 C C 2.673 177.420 174.990 -0.406 0.000 1.322 228 C CA 0.443 59.338 59.018 -0.205 0.000 1.734 228 C CB -0.348 27.307 27.740 -0.142 0.000 2.005 228 C HN 0.556 nan 8.230 nan 0.000 0.495 229 M N 1.267 120.553 119.600 -0.523 0.000 2.117 229 M HA -0.156 4.324 4.480 0.000 0.000 0.262 229 M C 1.238 177.293 176.300 -0.409 0.000 1.065 229 M CA 1.928 56.827 55.300 -0.669 0.000 1.114 229 M CB -0.308 32.053 32.600 -0.398 0.000 1.361 229 M HN 0.226 nan 8.290 nan 0.000 0.408 230 D N 0.231 120.486 120.400 -0.241 0.000 2.348 230 D HA -0.044 4.596 4.640 0.000 0.000 0.216 230 D C 0.755 176.969 176.300 -0.144 0.000 0.970 230 D CA 0.787 54.696 54.000 -0.152 0.000 0.889 230 D CB -0.141 40.604 40.800 -0.092 0.000 0.912 230 D HN 0.462 nan 8.370 nan 0.000 0.524 231 N N -0.824 117.769 118.700 -0.178 0.000 2.170 231 N HA 0.124 4.864 4.740 0.000 0.000 0.222 231 N C 0.828 176.247 175.510 -0.150 0.000 1.218 231 N CA 0.395 53.365 53.050 -0.133 0.000 0.889 231 N CB 1.600 40.028 38.487 -0.098 0.000 1.083 231 N HN 0.075 nan 8.380 nan 0.000 0.520 232 G N 2.164 110.808 108.800 -0.260 0.000 2.225 232 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 232 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 232 G C 0.128 174.969 174.900 -0.098 0.000 1.024 232 G CA 0.544 45.498 45.100 -0.243 0.000 0.784 232 G HN 0.283 nan 8.290 nan 0.000 0.507 233 M N 1.247 120.788 119.600 -0.099 0.000 2.184 233 M HA 0.539 5.019 4.480 0.000 0.000 0.351 233 M C -2.016 174.365 176.300 0.136 0.000 1.395 233 M CA -2.785 52.523 55.300 0.012 0.000 1.117 233 M CB 0.552 33.140 32.600 -0.019 0.000 1.708 233 M HN -0.010 nan 8.290 nan 0.000 0.468 234 P HA 0.301 nan 4.420 nan 0.000 0.272 234 P C -1.117 176.205 177.300 0.038 0.000 1.223 234 P CA 0.109 63.269 63.100 0.099 0.000 0.784 234 P CB 0.404 32.162 31.700 0.097 0.000 0.923 235 I N 1.965 122.542 120.570 0.012 0.000 2.478 235 I HA 0.270 4.440 4.170 0.000 0.000 0.287 235 I C -0.817 175.309 176.117 0.016 0.000 1.042 235 I CA -0.849 60.463 61.300 0.021 0.000 1.067 235 I CB 1.943 39.987 38.000 0.075 0.000 1.233 235 I HN 0.093 nan 8.210 nan 0.000 0.431 236 L N 8.224 129.446 121.223 -0.001 0.000 2.283 236 L HA 0.433 4.773 4.340 0.000 0.000 0.281 236 L C -0.473 176.477 176.870 0.133 0.000 1.033 236 L CA -0.392 54.461 54.840 0.021 0.000 0.848 236 L CB 1.272 43.277 42.059 -0.090 0.000 1.226 236 L HN 0.307 nan 8.230 nan 0.000 0.429 237 V N 6.836 126.835 119.914 0.142 0.000 2.427 237 V HA 0.336 4.456 4.120 0.000 0.000 0.268 237 V C 0.062 176.305 176.094 0.248 0.000 1.046 237 V CA 0.001 62.404 62.300 0.170 0.000 0.970 237 V CB -0.187 31.688 31.823 0.086 0.000 1.001 237 V HN 0.652 nan 8.190 nan 0.000 0.476 238 F N 3.028 122.979 119.950 0.001 0.000 2.685 238 F HA 0.619 5.146 4.527 0.000 0.000 0.315 238 F C -0.476 175.325 175.800 0.003 0.000 1.126 238 F CA -1.247 56.755 58.000 0.004 0.000 0.950 238 F CB 1.943 40.947 39.000 0.007 0.000 1.360 238 F HN 0.218 nan 8.300 nan 0.000 0.469 239 N N 2.834 121.346 118.700 -0.314 0.000 2.767 239 N HA 0.127 4.867 4.740 0.000 0.000 0.238 239 N C 0.609 175.841 175.510 -0.464 0.000 1.083 239 N CA -0.280 52.561 53.050 -0.347 0.000 0.964 239 N CB 0.934 39.355 38.487 -0.110 0.000 1.252 239 N HN 0.851 nan 8.380 nan 0.000 0.512 240 L N 3.339 124.098 121.223 -0.772 0.000 2.270 240 L HA -0.148 4.192 4.340 0.000 0.000 0.217 240 L C 1.305 178.077 176.870 -0.163 0.000 1.107 240 L CA 1.422 55.978 54.840 -0.473 0.000 0.772 240 L CB -0.423 41.414 42.059 -0.371 0.000 0.902 240 L HN 0.459 nan 8.230 nan 0.000 0.439 241 L N -0.827 120.308 121.223 -0.147 0.000 1.973 241 L HA -0.091 4.249 4.340 0.000 0.000 0.208 241 L C 1.400 178.247 176.870 -0.037 0.000 1.073 241 L CA 1.596 56.390 54.840 -0.076 0.000 0.746 241 L CB -1.748 40.267 42.059 -0.072 0.000 0.891 241 L HN 0.423 nan 8.230 nan 0.000 0.433 242 T N -0.717 113.821 114.554 -0.026 0.000 2.849 242 T HA -0.075 4.275 4.350 0.000 0.000 0.289 242 T C 0.255 174.970 174.700 0.025 0.000 1.010 242 T CA -0.511 61.591 62.100 0.004 0.000 1.161 242 T CB -0.129 68.750 68.868 0.018 0.000 0.989 242 T HN 0.215 nan 8.240 nan 0.000 0.523 243 D N 2.104 122.518 120.400 0.022 0.000 2.378 243 D HA 0.187 4.827 4.640 0.000 0.000 0.238 243 D C 1.588 177.919 176.300 0.051 0.000 1.180 243 D CA 1.343 55.362 54.000 0.031 0.000 0.895 243 D CB 0.261 41.072 40.800 0.018 0.000 1.192 243 D HN 1.073 nan 8.370 nan 0.000 0.438 244 G N 2.982 111.817 108.800 0.058 0.000 2.180 244 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 244 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 244 G C 1.076 176.029 174.900 0.089 0.000 0.989 244 G CA 0.768 45.906 45.100 0.062 0.000 0.692 244 G HN 0.597 nan 8.290 nan 0.000 0.526 245 N N -0.257 118.528 118.700 0.141 0.000 2.416 245 N HA 0.184 4.924 4.740 0.000 0.000 0.177 245 N C 2.313 177.961 175.510 0.231 0.000 1.036 245 N CA 1.015 54.195 53.050 0.216 0.000 0.901 245 N CB -0.146 38.522 38.487 0.301 0.000 0.976 245 N HN 0.589 nan 8.380 nan 0.000 0.444 246 I N -0.238 120.471 120.570 0.231 0.000 2.286 246 I HA -0.116 4.054 4.170 0.000 0.000 0.245 246 I C 2.059 178.163 176.117 -0.022 0.000 1.104 246 I CA 0.794 62.137 61.300 0.072 0.000 1.397 246 I CB -0.312 37.782 38.000 0.156 0.000 1.072 246 I HN 0.051 nan 8.210 nan 0.000 0.417 247 A N 0.727 123.565 122.820 0.029 0.000 2.070 247 A HA -0.168 4.152 4.320 0.000 0.000 0.220 247 A C 2.353 179.943 177.584 0.009 0.000 1.159 247 A CA 1.311 53.360 52.037 0.019 0.000 0.656 247 A CB -0.503 18.515 19.000 0.030 0.000 0.800 247 A HN 0.300 nan 8.150 nan 0.000 0.453 248 R N -0.623 119.882 120.500 0.008 0.000 2.057 248 R HA 0.022 4.363 4.340 0.000 0.000 0.229 248 R C 2.556 178.847 176.300 -0.014 0.000 1.136 248 R CA 1.258 57.362 56.100 0.006 0.000 0.952 248 R CB -0.426 29.890 30.300 0.026 0.000 0.848 248 R HN 0.466 nan 8.270 nan 0.000 0.430 249 A N 0.684 123.451 122.820 -0.088 0.000 1.883 249 A HA -0.154 4.166 4.320 0.000 0.000 0.217 249 A C 2.210 179.831 177.584 0.063 0.000 1.186 249 A CA 1.903 53.875 52.037 -0.109 0.000 0.624 249 A CB -0.854 17.886 19.000 -0.433 0.000 0.822 249 A HN 0.296 nan 8.150 nan 0.000 0.444 250 V N -2.845 117.088 119.914 0.032 0.000 3.078 250 V HA -0.020 4.100 4.120 0.000 0.000 0.265 250 V C 1.518 177.690 176.094 0.130 0.000 1.122 250 V CA 1.653 64.044 62.300 0.151 0.000 1.141 250 V CB -0.931 30.927 31.823 0.058 0.000 0.735 250 V HN 0.491 nan 8.190 nan 0.000 0.498 251 R N 0.824 121.359 120.500 0.058 0.000 2.515 251 R HA 0.391 4.731 4.340 0.000 0.000 0.294 251 R C 1.595 177.877 176.300 -0.030 0.000 1.021 251 R CA 0.434 56.537 56.100 0.005 0.000 1.081 251 R CB 0.200 30.502 30.300 0.003 0.000 1.263 251 R HN 0.671 nan 8.270 nan 0.000 0.557 252 G N 1.593 110.375 108.800 -0.029 0.000 2.180 252 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 252 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 252 G C 0.045 174.932 174.900 -0.022 0.000 0.989 252 G CA 0.444 45.486 45.100 -0.095 0.000 0.692 252 G HN 0.500 nan 8.290 nan 0.000 0.526 253 E N 0.547 120.752 120.200 0.007 0.000 2.398 253 E HA 0.507 4.857 4.350 0.000 0.000 0.263 253 E C 1.045 177.659 176.600 0.023 0.000 1.046 253 E CA 0.250 56.656 56.400 0.009 0.000 0.908 253 E CB 0.206 29.913 29.700 0.012 0.000 0.963 253 E HN 0.487 nan 8.360 nan 0.000 0.431 254 K N 5.207 125.619 120.400 0.020 0.000 2.165 254 K HA 0.125 4.446 4.320 0.000 0.000 0.270 254 K C -0.503 176.119 176.600 0.037 0.000 1.091 254 K CA 0.296 56.599 56.287 0.028 0.000 1.019 254 K CB -0.614 31.898 32.500 0.021 0.000 1.101 254 K HN 0.270 nan 8.250 nan 0.000 0.397 255 I N 1.453 122.051 120.570 0.047 0.000 2.647 255 I HA 0.651 4.821 4.170 0.000 0.000 0.295 255 I C 1.286 177.454 176.117 0.085 0.000 1.078 255 I CA -0.272 61.067 61.300 0.066 0.000 1.048 255 I CB 0.904 38.945 38.000 0.068 0.000 1.239 255 I HN 0.814 nan 8.210 nan 0.000 0.421 256 G N 5.676 114.537 108.800 0.101 0.000 2.622 256 G HA2 -0.230 3.731 3.960 0.000 0.000 0.307 256 G HA3 -0.230 3.731 3.960 0.000 0.000 0.307 256 G C -0.080 174.866 174.900 0.076 0.000 1.226 256 G CA 0.422 45.588 45.100 0.111 0.000 0.997 256 G HN 0.691 nan 8.290 nan 0.000 0.551 257 T N 0.191 114.793 114.554 0.080 0.000 2.921 257 T HA 0.574 4.924 4.350 0.000 0.000 0.297 257 T C -1.055 173.676 174.700 0.052 0.000 1.013 257 T CA -0.366 61.767 62.100 0.054 0.000 0.990 257 T CB 2.179 71.072 68.868 0.042 0.000 1.023 257 T HN 0.827 nan 8.240 nan 0.000 0.447 258 L N 3.428 124.675 121.223 0.039 0.000 2.341 258 L HA 0.640 4.980 4.340 0.000 0.000 0.278 258 L C -0.256 176.616 176.870 0.003 0.000 1.005 258 L CA -0.452 54.408 54.840 0.034 0.000 0.818 258 L CB 1.820 43.911 42.059 0.054 0.000 1.259 258 L HN 0.554 nan 8.230 nan 0.000 0.418 259 V N 2.881 122.773 119.914 -0.037 0.000 2.852 259 V HA 0.191 4.311 4.120 0.000 0.000 0.359 259 V C 0.129 176.057 176.094 -0.277 0.000 1.244 259 V CA -0.380 61.825 62.300 -0.159 0.000 1.371 259 V CB -0.176 31.552 31.823 -0.159 0.000 1.491 259 V HN 0.857 nan 8.190 nan 0.000 0.603 260 T N 0.144 114.663 114.554 -0.057 0.000 2.814 260 T HA 0.301 4.651 4.350 0.000 0.000 0.297 260 T C 0.365 175.119 174.700 0.090 0.000 0.956 260 T CA 0.172 62.304 62.100 0.053 0.000 1.123 260 T CB 1.795 70.708 68.868 0.076 0.000 0.902 260 T HN 0.375 nan 8.240 nan 0.000 0.528 261 T N 0.000 114.698 114.554 0.240 0.000 3.816 261 T HA 0.000 4.350 4.350 0.000 0.000 0.228 261 T CA 0.000 62.240 62.100 0.234 0.000 1.349 261 T CB 0.000 69.091 68.868 0.372 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658