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 3pa5_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPFVEDWDLV QTLGEGAXGE VQLAVNRVTE EAVAVKIVDM XXXXXXXXNI DATA SEQUENCE KKEICINKML NHENVVKFYG HRXXXXIQYL FLEYCSGGEL FDRIEPDIGM DATA SEQUENCE PEPDAQRFFH QLMAGVVYLH GIGITHRDIK PENLLLDERD NLKISDFGLA DATA SEQUENCE TVFRYNNRER LLNKMCGTLP YVAPELLKRR EFHAEPVDVW SCGIVLTAML DATA SEQUENCE AGELPWDQPS DSCQEYSDWK EKKTYLNPWK KIDSAPLALL HKILVENPSA DATA SEQUENCE RITIPDIKKD RWYNKPLKKG 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.960 176.094 -0.223 0.000 1.182 3 V CA 0.000 62.210 62.300 -0.150 0.000 1.235 3 V CB 0.000 31.755 31.823 -0.113 0.000 1.184 4 P HA 0.723 nan 4.420 nan 0.000 0.282 4 P C 0.166 177.065 177.300 -0.669 0.000 1.249 4 P CA -0.139 62.541 63.100 -0.699 0.000 0.806 4 P CB 0.176 31.181 31.700 -1.159 0.000 0.984 5 F N -1.434 118.470 119.950 -0.077 0.000 2.705 5 F HA -0.298 4.149 4.527 -0.133 0.000 0.413 5 F C 1.621 177.331 175.800 -0.151 0.000 0.588 5 F CA 0.434 58.373 58.000 -0.102 0.000 1.187 5 F CB -2.156 36.785 39.000 -0.100 0.000 1.737 5 F HN 0.183 nan 8.300 nan 0.000 0.285 6 V N -1.371 118.517 119.914 -0.044 0.000 2.828 6 V HA -0.169 3.875 4.120 -0.127 0.000 0.260 6 V C 1.472 177.473 176.094 -0.155 0.000 1.101 6 V CA 2.387 64.615 62.300 -0.120 0.000 1.123 6 V CB -0.326 31.431 31.823 -0.109 0.000 0.704 6 V HN 0.561 nan 8.190 nan 0.000 0.493 7 E N 0.199 120.356 120.200 -0.072 0.000 2.476 7 E HA 0.152 4.426 4.350 -0.127 0.000 0.196 7 E C -0.463 176.158 176.600 0.035 0.000 1.029 7 E CA -0.129 56.280 56.400 0.015 0.000 0.896 7 E CB 0.218 29.941 29.700 0.039 0.000 1.012 7 E HN 0.646 nan 8.360 nan 0.000 0.475 8 D N 0.417 120.745 120.400 -0.121 0.000 2.232 8 D HA 0.191 4.755 4.640 -0.127 0.000 0.242 8 D C -0.759 175.368 176.300 -0.288 0.000 1.093 8 D CA -0.085 53.870 54.000 -0.075 0.000 0.845 8 D CB 0.531 41.310 40.800 -0.035 0.000 1.124 8 D HN -0.040 nan 8.370 nan 0.000 0.467 9 W N 1.177 122.440 121.300 -0.063 0.000 2.736 9 W HA 0.311 4.900 4.660 -0.119 0.000 0.335 9 W C -0.221 176.278 176.519 -0.034 0.000 1.059 9 W CA -0.772 56.538 57.345 -0.058 0.000 1.226 9 W CB 1.299 30.711 29.460 -0.080 0.000 1.416 9 W HN 0.042 nan 8.180 nan 0.000 0.505 10 D N 2.464 122.961 120.400 0.160 0.000 2.217 10 D HA 0.347 4.911 4.640 -0.127 0.000 0.243 10 D C -0.515 175.858 176.300 0.121 0.000 1.054 10 D CA -0.454 53.605 54.000 0.098 0.000 0.838 10 D CB 1.698 42.516 40.800 0.030 0.000 1.162 10 D HN 0.179 nan 8.370 nan 0.000 0.472 11 L N 2.664 123.950 121.223 0.107 0.000 2.295 11 L HA 0.115 4.379 4.340 -0.127 0.000 0.288 11 L C 1.664 178.569 176.870 0.058 0.000 1.079 11 L CA -0.490 54.407 54.840 0.095 0.000 0.830 11 L CB 0.862 42.984 42.059 0.105 0.000 1.200 11 L HN 0.304 nan 8.230 nan 0.000 0.438 12 V N 0.902 120.840 119.914 0.040 0.000 3.307 12 V HA 0.140 4.184 4.120 -0.127 0.000 0.253 12 V C 0.323 176.429 176.094 0.020 0.000 1.149 12 V CA 0.428 62.742 62.300 0.023 0.000 1.112 12 V CB -0.117 31.713 31.823 0.010 0.000 0.777 12 V HN 0.935 nan 8.190 nan 0.000 0.464 13 Q N -0.738 119.074 119.800 0.020 0.000 2.479 13 Q HA 0.379 4.643 4.340 -0.127 0.000 0.276 13 Q C -1.360 174.658 176.000 0.030 0.000 0.989 13 Q CA -0.506 55.312 55.803 0.024 0.000 0.864 13 Q CB 1.384 30.136 28.738 0.025 0.000 1.444 13 Q HN 0.146 nan 8.270 nan 0.000 0.388 14 T N 3.506 118.080 114.554 0.033 0.000 2.832 14 T HA 0.293 4.567 4.350 -0.127 0.000 0.296 14 T C 0.739 175.465 174.700 0.044 0.000 0.968 14 T CA -0.187 61.933 62.100 0.034 0.000 1.107 14 T CB 0.474 69.358 68.868 0.026 0.000 0.916 14 T HN 0.550 nan 8.240 nan 0.000 0.517 15 L N 2.052 123.307 121.223 0.053 0.000 2.276 15 L HA 0.438 4.702 4.340 -0.127 0.000 0.194 15 L C 1.480 178.382 176.870 0.053 0.000 1.099 15 L CA 0.340 55.225 54.840 0.075 0.000 0.800 15 L CB -0.206 41.922 42.059 0.116 0.000 0.994 15 L HN 0.760 nan 8.230 nan 0.000 0.475 16 G N -1.693 107.129 108.800 0.036 0.000 2.782 16 G HA2 0.237 4.121 3.960 -0.127 0.000 0.304 16 G HA3 0.237 4.121 3.960 -0.127 0.000 0.304 16 G C -1.188 173.708 174.900 -0.006 0.000 1.315 16 G CA -0.414 44.694 45.100 0.012 0.000 0.791 16 G HN -0.051 nan 8.290 nan 0.000 0.519 17 E N -1.049 119.137 120.200 -0.024 0.000 4.395 17 E HA 0.475 4.749 4.350 -0.127 0.000 0.464 17 E C 0.306 176.887 176.600 -0.033 0.000 1.522 17 E CA 0.738 57.118 56.400 -0.034 0.000 2.845 17 E CB 0.573 30.241 29.700 -0.053 0.000 1.408 17 E HN 1.330 nan 8.360 nan 0.000 0.692 18 G N -1.223 107.553 108.800 -0.040 0.000 2.318 18 G HA2 0.461 4.345 3.960 -0.127 0.000 0.302 18 G HA3 0.461 4.345 3.960 -0.127 0.000 0.302 18 G C -1.527 173.348 174.900 -0.042 0.000 1.633 18 G CA -0.155 44.920 45.100 -0.040 0.000 0.965 18 G HN 0.719 nan 8.290 nan 0.000 0.698 22 E N 0.218 120.387 120.200 -0.053 0.000 2.352 22 E HA 0.521 4.795 4.350 -0.127 0.000 0.280 22 E C -1.549 175.033 176.600 -0.030 0.000 0.930 22 E CA -0.553 55.825 56.400 -0.037 0.000 0.765 22 E CB 3.042 32.721 29.700 -0.036 0.000 1.219 22 E HN -0.014 nan 8.360 nan 0.000 0.434 23 V N 3.600 123.512 119.914 -0.003 0.000 2.409 23 V HA 0.396 4.440 4.120 -0.127 0.000 0.291 23 V C -0.361 175.756 176.094 0.039 0.000 1.020 23 V CA -0.718 61.595 62.300 0.022 0.000 0.848 23 V CB 1.459 33.306 31.823 0.041 0.000 0.990 23 V HN 0.583 nan 8.190 nan 0.000 0.430 24 Q N 2.932 122.761 119.800 0.047 0.000 2.377 24 Q HA 0.606 4.869 4.340 -0.127 0.000 0.271 24 Q C -1.244 174.783 176.000 0.046 0.000 1.077 24 Q CA -1.100 54.733 55.803 0.051 0.000 0.820 24 Q CB 3.255 32.029 28.738 0.060 0.000 1.347 24 Q HN 0.610 nan 8.270 nan 0.000 0.444 25 L N 1.556 122.781 121.223 0.004 0.000 2.290 25 L HA 0.589 4.853 4.340 -0.127 0.000 0.284 25 L C -1.133 175.729 176.870 -0.013 0.000 1.078 25 L CA 0.134 54.921 54.840 -0.088 0.000 0.815 25 L CB 0.906 42.841 42.059 -0.207 0.000 1.162 25 L HN 0.721 nan 8.230 nan 0.000 0.435 26 A N 5.191 128.028 122.820 0.028 0.000 2.342 26 A HA 0.793 5.037 4.320 -0.127 0.000 0.323 26 A C -1.211 176.532 177.584 0.264 0.000 1.125 26 A CA -0.565 51.573 52.037 0.167 0.000 0.785 26 A CB 1.423 20.538 19.000 0.192 0.000 1.221 26 A HN 0.525 nan 8.150 nan 0.000 0.463 27 V N 3.158 123.221 119.914 0.248 0.000 2.540 27 V HA 0.297 4.341 4.120 -0.127 0.000 0.302 27 V C 0.170 176.244 176.094 -0.033 0.000 1.035 27 V CA -1.057 61.327 62.300 0.140 0.000 0.873 27 V CB 1.851 33.686 31.823 0.020 0.000 0.992 27 V HN 0.963 nan 8.190 nan 0.000 0.428 28 N N 3.723 122.181 118.700 -0.405 0.000 2.475 28 N HA 0.067 4.730 4.740 -0.127 0.000 0.267 28 N C 1.398 176.638 175.510 -0.450 0.000 1.169 28 N CA -0.155 52.340 53.050 -0.925 0.000 0.947 28 N CB 0.998 38.756 38.487 -1.216 0.000 1.061 28 N HN 0.801 nan 8.380 nan 0.000 0.466 29 R N 3.220 123.488 120.500 -0.387 0.000 2.127 29 R HA -0.086 4.178 4.340 -0.127 0.000 0.238 29 R C 0.624 176.819 176.300 -0.176 0.000 1.134 29 R CA 1.459 57.428 56.100 -0.219 0.000 0.975 29 R CB 0.011 30.202 30.300 -0.182 0.000 0.865 29 R HN 0.421 nan 8.270 nan 0.000 0.447 30 V N 0.495 120.289 119.914 -0.201 0.000 2.436 30 V HA -0.105 3.939 4.120 -0.127 0.000 0.240 30 V C 2.436 178.448 176.094 -0.135 0.000 1.040 30 V CA 1.837 64.063 62.300 -0.124 0.000 1.052 30 V CB 0.193 31.965 31.823 -0.086 0.000 0.707 30 V HN 0.655 nan 8.190 nan 0.000 0.469 31 T N -2.967 111.470 114.554 -0.196 0.000 3.054 31 T HA 0.006 4.279 4.350 -0.127 0.000 0.259 31 T C 0.936 175.560 174.700 -0.127 0.000 1.092 31 T CA 0.961 62.970 62.100 -0.152 0.000 1.121 31 T CB -0.073 68.695 68.868 -0.166 0.000 0.912 31 T HN 0.568 nan 8.240 nan 0.000 0.489 32 E N 0.306 120.408 120.200 -0.163 0.000 3.628 32 E HA -0.156 4.118 4.350 -0.127 0.000 0.309 32 E C -0.466 176.100 176.600 -0.057 0.000 0.839 32 E CA 0.571 56.909 56.400 -0.103 0.000 1.123 32 E CB -1.602 28.064 29.700 -0.057 0.000 1.568 32 E HN 0.752 nan 8.360 nan 0.000 0.440 33 E N 0.143 120.293 120.200 -0.082 0.000 2.398 33 E HA 0.367 4.641 4.350 -0.127 0.000 0.263 33 E C -0.023 176.667 176.600 0.149 0.000 1.046 33 E CA 0.440 56.858 56.400 0.031 0.000 0.908 33 E CB 0.856 30.575 29.700 0.030 0.000 0.963 33 E HN 0.268 nan 8.360 nan 0.000 0.431 34 A N 1.944 124.891 122.820 0.212 0.000 2.337 34 A HA 0.695 4.939 4.320 -0.127 0.000 0.331 34 A C -0.727 177.021 177.584 0.274 0.000 1.137 34 A CA -0.652 51.512 52.037 0.212 0.000 0.807 34 A CB 1.159 20.184 19.000 0.042 0.000 1.250 34 A HN 0.399 nan 8.150 nan 0.000 0.468 35 V N -2.100 117.924 119.914 0.184 0.000 3.048 35 V HA 0.880 4.923 4.120 -0.127 0.000 0.303 35 V C -0.117 176.049 176.094 0.121 0.000 1.214 35 V CA -0.510 61.905 62.300 0.191 0.000 0.984 35 V CB 1.023 32.843 31.823 -0.005 0.000 1.054 35 V HN 1.866 nan 8.190 nan 0.000 0.430 36 A N 2.469 125.419 122.820 0.218 0.000 2.309 36 A HA 0.846 5.090 4.320 -0.127 0.000 0.298 36 A C -0.373 177.310 177.584 0.165 0.000 1.165 36 A CA -0.623 51.524 52.037 0.182 0.000 0.821 36 A CB 1.242 20.395 19.000 0.254 0.000 1.102 36 A HN 1.505 nan 8.150 nan 0.000 0.500 37 V N 3.052 123.046 119.914 0.133 0.000 2.378 37 V HA 0.299 4.343 4.120 -0.127 0.000 0.288 37 V C 0.168 176.281 176.094 0.033 0.000 1.016 37 V CA -0.608 61.770 62.300 0.130 0.000 0.840 37 V CB 1.262 33.215 31.823 0.218 0.000 0.994 37 V HN 0.919 nan 8.190 nan 0.000 0.431 38 K N 4.705 125.089 120.400 -0.027 0.000 2.262 38 K HA 0.566 4.810 4.320 -0.127 0.000 0.282 38 K C -1.067 175.425 176.600 -0.179 0.000 1.066 38 K CA -0.432 55.816 56.287 -0.065 0.000 0.901 38 K CB 0.592 33.075 32.500 -0.029 0.000 1.089 38 K HN 0.548 nan 8.250 nan 0.000 0.476 39 I N 5.611 126.063 120.570 -0.197 0.000 2.330 39 I HA 0.166 4.259 4.170 -0.127 0.000 0.289 39 I C -0.837 175.148 176.117 -0.220 0.000 1.001 39 I CA -0.653 60.448 61.300 -0.331 0.000 1.193 39 I CB 1.670 39.468 38.000 -0.337 0.000 1.345 39 I HN 0.291 nan 8.210 nan 0.000 0.461 40 V N 2.428 122.208 119.914 -0.223 0.000 2.443 40 V HA 0.505 4.549 4.120 -0.127 0.000 0.293 40 V C 0.317 176.340 176.094 -0.119 0.000 1.021 40 V CA -0.636 61.582 62.300 -0.136 0.000 0.848 40 V CB 1.626 33.389 31.823 -0.100 0.000 0.998 40 V HN 0.683 nan 8.190 nan 0.000 0.424 41 D N 4.216 124.564 120.400 -0.087 0.000 2.081 41 D HA 0.157 4.721 4.640 -0.127 0.000 0.194 41 D C 0.624 176.901 176.300 -0.039 0.000 0.986 41 D CA 2.825 56.790 54.000 -0.058 0.000 0.837 41 D CB 0.672 41.447 40.800 -0.041 0.000 0.985 41 D HN 1.078 nan 8.370 nan 0.000 0.448 52 I N 3.415 123.950 120.570 -0.059 0.000 2.439 52 I HA 0.014 4.108 4.170 -0.127 0.000 0.251 52 I C 2.303 178.361 176.117 -0.098 0.000 1.139 52 I CA 1.428 62.684 61.300 -0.073 0.000 1.438 52 I CB -0.514 37.449 38.000 -0.061 0.000 1.085 52 I HN 0.246 nan 8.210 nan 0.000 0.427 53 K N 0.549 120.897 120.400 -0.086 0.000 2.057 53 K HA -0.266 3.978 4.320 -0.127 0.000 0.207 53 K C 2.252 178.778 176.600 -0.123 0.000 1.049 53 K CA 1.723 57.948 56.287 -0.102 0.000 0.931 53 K CB -0.088 32.371 32.500 -0.068 0.000 0.714 53 K HN 0.191 nan 8.250 nan 0.000 0.440 54 K N 0.985 121.325 120.400 -0.099 0.000 2.057 54 K HA -0.185 4.059 4.320 -0.127 0.000 0.206 54 K C 2.029 178.555 176.600 -0.122 0.000 1.050 54 K CA 1.665 57.893 56.287 -0.098 0.000 0.935 54 K CB -0.039 32.419 32.500 -0.071 0.000 0.715 54 K HN 0.218 nan 8.250 nan 0.000 0.439 55 E N 0.427 120.555 120.200 -0.119 0.000 2.160 55 E HA -0.204 4.070 4.350 -0.127 0.000 0.195 55 E C 1.814 178.255 176.600 -0.264 0.000 0.991 55 E CA 1.331 57.653 56.400 -0.130 0.000 0.810 55 E CB -0.039 29.607 29.700 -0.092 0.000 0.742 55 E HN 0.387 nan 8.360 nan 0.000 0.466 56 I N 0.176 120.562 120.570 -0.308 0.000 2.286 56 I HA -0.291 3.803 4.170 -0.127 0.000 0.245 56 I C 2.494 178.331 176.117 -0.467 0.000 1.104 56 I CA 0.553 61.552 61.300 -0.503 0.000 1.397 56 I CB -0.191 37.531 38.000 -0.463 0.000 1.072 56 I HN 0.307 nan 8.210 nan 0.000 0.417 57 C N 0.727 119.859 119.300 -0.280 0.000 2.429 57 C HA -0.138 4.246 4.460 -0.127 0.000 0.277 57 C C 2.728 177.604 174.990 -0.190 0.000 1.262 57 C CA 0.568 59.472 59.018 -0.190 0.000 1.733 57 C CB -0.875 26.792 27.740 -0.123 0.000 2.010 57 C HN 0.431 nan 8.230 nan 0.000 0.483 58 I N 1.097 121.548 120.570 -0.197 0.000 2.252 58 I HA -0.182 3.912 4.170 -0.127 0.000 0.245 58 I C 2.443 178.381 176.117 -0.299 0.000 1.102 58 I CA 1.272 62.464 61.300 -0.179 0.000 1.385 58 I CB -0.595 37.342 38.000 -0.105 0.000 1.064 58 I HN 0.433 nan 8.210 nan 0.000 0.414 59 N N 1.145 119.573 118.700 -0.454 0.000 2.149 59 N HA -0.208 4.456 4.740 -0.127 0.000 0.188 59 N C 1.684 176.957 175.510 -0.394 0.000 1.019 59 N CA 1.339 54.030 53.050 -0.598 0.000 0.857 59 N CB -0.101 37.781 38.487 -1.009 0.000 0.997 59 N HN 0.396 nan 8.380 nan 0.000 0.426 60 K N 0.294 120.496 120.400 -0.331 0.000 2.280 60 K HA -0.013 4.231 4.320 -0.127 0.000 0.202 60 K C 1.728 178.338 176.600 0.016 0.000 1.047 60 K CA 0.843 57.115 56.287 -0.025 0.000 0.942 60 K CB 0.007 32.515 32.500 0.015 0.000 0.739 60 K HN 0.274 nan 8.250 nan 0.000 0.457 61 M N 0.591 120.165 119.600 -0.042 0.000 2.541 61 M HA 0.087 4.491 4.480 -0.127 0.000 0.252 61 M C 0.062 176.397 176.300 0.059 0.000 1.125 61 M CA 0.399 55.704 55.300 0.009 0.000 1.091 61 M CB 0.128 32.720 32.600 -0.013 0.000 1.420 61 M HN -0.078 nan 8.290 nan 0.000 0.486 62 L N 1.513 122.748 121.223 0.020 0.000 2.290 62 L HA 0.356 4.620 4.340 -0.127 0.000 0.284 62 L C -0.173 176.760 176.870 0.104 0.000 1.078 62 L CA -0.392 54.509 54.840 0.102 0.000 0.815 62 L CB 0.242 42.248 42.059 -0.088 0.000 1.162 62 L HN 0.117 nan 8.230 nan 0.000 0.435 63 N N 2.360 121.136 118.700 0.127 0.000 2.732 63 N HA 0.258 4.922 4.740 -0.127 0.000 0.247 63 N C -1.393 173.963 175.510 -0.258 0.000 1.305 63 N CA -0.341 52.702 53.050 -0.010 0.000 0.762 63 N CB 0.538 39.063 38.487 0.063 0.000 1.361 63 N HN 0.637 nan 8.380 nan 0.000 0.545 64 H N 1.341 120.156 119.070 -0.424 0.000 3.046 64 H HA 0.172 4.651 4.556 -0.128 0.000 0.363 64 H C 0.351 175.541 175.328 -0.230 0.000 1.203 64 H CA -0.371 55.361 56.048 -0.528 0.000 1.169 64 H CB 1.801 30.927 29.762 -1.060 0.000 1.851 64 H HN 0.486 nan 8.280 nan 0.000 0.546 65 E N 2.379 122.227 120.200 -0.587 0.000 2.265 65 E HA -0.163 4.111 4.350 -0.127 0.000 0.196 65 E C -0.173 176.410 176.600 -0.028 0.000 0.996 65 E CA 1.260 57.502 56.400 -0.264 0.000 0.832 65 E CB -0.069 29.453 29.700 -0.296 0.000 0.756 65 E HN 0.489 nan 8.360 nan 0.000 0.491 66 N N 0.231 119.065 118.700 0.223 0.000 2.273 66 N HA 0.177 4.841 4.740 -0.127 0.000 0.231 66 N C -1.248 174.384 175.510 0.203 0.000 1.134 66 N CA -0.154 53.035 53.050 0.231 0.000 0.856 66 N CB 1.513 40.154 38.487 0.257 0.000 1.068 66 N HN -0.113 nan 8.380 nan 0.000 0.510 67 V N 0.948 120.971 119.914 0.181 0.000 2.638 67 V HA 0.260 4.304 4.120 -0.127 0.000 0.306 67 V C 0.163 176.337 176.094 0.133 0.000 1.052 67 V CA -1.032 61.387 62.300 0.198 0.000 0.885 67 V CB 2.253 34.198 31.823 0.203 0.000 0.999 67 V HN -0.170 nan 8.190 nan 0.000 0.424 68 V N 4.553 124.573 119.914 0.175 0.000 2.475 68 V HA -0.010 4.034 4.120 -0.127 0.000 0.292 68 V C 0.700 176.813 176.094 0.032 0.000 1.003 68 V CA 0.303 62.667 62.300 0.106 0.000 1.120 68 V CB 0.292 32.207 31.823 0.154 0.000 0.937 68 V HN 0.869 nan 8.190 nan 0.000 0.476 69 K N 4.673 125.038 120.400 -0.058 0.000 2.326 69 K HA 0.204 4.448 4.320 -0.127 0.000 0.275 69 K C -0.628 175.810 176.600 -0.270 0.000 1.018 69 K CA -0.400 55.797 56.287 -0.150 0.000 0.962 69 K CB 0.432 32.821 32.500 -0.185 0.000 0.953 69 K HN 0.489 nan 8.250 nan 0.000 0.475 70 F N 5.143 124.911 119.950 -0.302 0.000 2.415 70 F HA 0.256 4.731 4.527 -0.086 0.000 0.348 70 F C -0.445 175.263 175.800 -0.153 0.000 1.119 70 F CA -0.537 57.324 58.000 -0.232 0.000 1.069 70 F CB 0.603 39.541 39.000 -0.104 0.000 1.124 70 F HN 0.605 nan 8.300 nan 0.000 0.472 71 Y N 3.674 123.685 120.300 -0.482 0.000 2.343 71 Y HA 0.527 4.992 4.550 -0.142 0.000 0.294 71 Y C 1.410 176.990 175.900 -0.534 0.000 1.122 71 Y CA 0.043 57.927 58.100 -0.360 0.000 1.173 71 Y CB -0.372 37.971 38.460 -0.195 0.000 1.077 71 Y HN 0.643 nan 8.280 nan 0.000 0.542 72 G N -1.221 107.132 108.800 -0.745 0.000 2.320 72 G HA2 0.377 4.261 3.960 -0.127 0.000 0.296 72 G HA3 0.377 4.261 3.960 -0.127 0.000 0.296 72 G C -2.036 172.873 174.900 0.015 0.000 1.306 72 G CA -0.788 44.098 45.100 -0.356 0.000 0.836 72 G HN 0.278 nan 8.290 nan 0.000 0.517 73 H N -0.568 118.606 119.070 0.174 0.000 2.856 73 H HA 0.801 5.319 4.556 -0.063 0.000 0.355 73 H C -0.798 174.662 175.328 0.220 0.000 1.079 73 H CA -0.740 55.369 56.048 0.102 0.000 1.240 73 H CB 1.911 31.797 29.762 0.206 0.000 1.701 73 H HN 0.663 nan 8.280 nan 0.000 0.527 80 Q N 0.683 120.503 119.800 0.034 0.000 2.259 80 Q HA 0.516 4.780 4.340 -0.127 0.000 0.249 80 Q C -2.101 173.850 176.000 -0.082 0.000 0.914 80 Q CA 0.160 55.996 55.803 0.056 0.000 0.904 80 Q CB 0.952 29.697 28.738 0.011 0.000 1.213 80 Q HN 0.440 nan 8.270 nan 0.000 0.428 81 Y N 2.964 123.187 120.300 -0.128 0.000 2.376 81 Y HA 0.460 4.943 4.550 -0.111 0.000 0.340 81 Y C -0.795 174.763 175.900 -0.570 0.000 0.965 81 Y CA -0.881 57.005 58.100 -0.356 0.000 1.078 81 Y CB 1.414 39.619 38.460 -0.425 0.000 1.193 81 Y HN 0.419 nan 8.280 nan 0.000 0.452 82 L N 4.973 125.958 121.223 -0.398 0.000 2.305 82 L HA 0.478 4.742 4.340 -0.127 0.000 0.284 82 L C -1.370 175.292 176.870 -0.345 0.000 1.013 82 L CA -0.681 54.018 54.840 -0.235 0.000 0.819 82 L CB 0.884 42.958 42.059 0.024 0.000 1.227 82 L HN 0.491 nan 8.230 nan 0.000 0.417 83 F N 4.459 124.439 119.950 0.050 0.000 2.385 83 F HA 0.608 5.072 4.527 -0.105 0.000 0.360 83 F C 0.053 175.821 175.800 -0.053 0.000 1.122 83 F CA -0.541 57.434 58.000 -0.040 0.000 1.090 83 F CB 0.959 39.871 39.000 -0.147 0.000 1.150 83 F HN 0.208 nan 8.300 nan 0.000 0.472 84 L N 1.094 122.421 121.223 0.172 0.000 2.309 84 L HA 0.472 4.736 4.340 -0.127 0.000 0.261 84 L C 0.033 176.925 176.870 0.037 0.000 1.021 84 L CA -1.265 53.577 54.840 0.003 0.000 0.823 84 L CB 1.747 43.863 42.059 0.094 0.000 1.366 84 L HN 0.485 nan 8.230 nan 0.000 0.423 85 E N 1.067 121.154 120.200 -0.190 0.000 2.480 85 E HA -0.089 4.184 4.350 -0.127 0.000 0.258 85 E C -1.375 175.358 176.600 0.222 0.000 0.984 85 E CA -0.227 56.218 56.400 0.075 0.000 0.930 85 E CB 0.481 30.165 29.700 -0.027 0.000 0.936 85 E HN 0.428 nan 8.360 nan 0.000 0.466 86 Y N 4.996 125.400 120.300 0.174 0.000 2.402 86 Y HA 0.188 4.662 4.550 -0.127 0.000 0.333 86 Y C -0.820 175.143 175.900 0.106 0.000 1.076 86 Y CA -1.182 56.998 58.100 0.134 0.000 1.299 86 Y CB 0.588 39.138 38.460 0.148 0.000 1.197 86 Y HN 0.501 nan 8.280 nan 0.000 0.517 87 C N 6.510 125.587 119.300 -0.373 0.000 2.242 87 C HA 0.175 4.559 4.460 -0.127 0.000 0.317 87 C C 1.535 176.124 174.990 -0.669 0.000 1.087 87 C CA -0.066 58.715 59.018 -0.396 0.000 1.535 87 C CB -1.058 26.601 27.740 -0.134 0.000 1.893 87 C HN 0.994 nan 8.230 nan 0.000 0.426 88 S N 1.623 116.802 115.700 -0.869 0.000 2.469 88 S HA -0.084 4.309 4.470 -0.127 0.000 0.238 88 S C 1.714 176.199 174.600 -0.192 0.000 0.998 88 S CA 1.510 59.349 58.200 -0.602 0.000 0.957 88 S CB -0.191 62.827 63.200 -0.302 0.000 0.764 88 S HN 0.882 nan 8.310 nan 0.000 0.514 89 G N 0.536 109.248 108.800 -0.147 0.000 2.650 89 G HA2 0.444 4.328 3.960 -0.127 0.000 0.214 89 G HA3 0.444 4.328 3.960 -0.127 0.000 0.214 89 G C 0.971 175.848 174.900 -0.039 0.000 1.136 89 G CA 0.156 45.224 45.100 -0.053 0.000 0.789 89 G HN 1.208 nan 8.290 nan 0.000 0.536 90 G N 0.019 108.785 108.800 -0.057 0.000 2.598 90 G HA2 -0.231 3.653 3.960 -0.127 0.000 0.244 90 G HA3 -0.231 3.653 3.960 -0.127 0.000 0.244 90 G C -0.285 174.599 174.900 -0.027 0.000 1.302 90 G CA -0.204 44.885 45.100 -0.018 0.000 0.903 90 G HN 0.482 nan 8.290 nan 0.000 0.575 91 E N -0.140 120.058 120.200 -0.003 0.000 2.354 91 E HA 0.353 4.626 4.350 -0.127 0.000 0.269 91 E C 1.428 178.013 176.600 -0.026 0.000 1.036 91 E CA -0.319 56.078 56.400 -0.005 0.000 0.876 91 E CB 1.486 31.211 29.700 0.042 0.000 1.009 91 E HN 0.550 nan 8.360 nan 0.000 0.416 92 L N 4.233 125.400 121.223 -0.094 0.000 2.131 92 L HA -0.153 4.111 4.340 -0.127 0.000 0.210 92 L C 1.717 178.544 176.870 -0.071 0.000 1.092 92 L CA 1.530 56.254 54.840 -0.194 0.000 0.759 92 L CB -0.445 41.439 42.059 -0.290 0.000 0.903 92 L HN 0.691 nan 8.230 nan 0.000 0.435 93 F N 0.621 120.499 119.950 -0.120 0.000 2.154 93 F HA -0.285 4.166 4.527 -0.127 0.000 0.301 93 F C 1.946 177.712 175.800 -0.057 0.000 1.087 93 F CA 2.106 60.060 58.000 -0.076 0.000 1.274 93 F CB -0.276 38.688 39.000 -0.060 0.000 1.009 93 F HN 0.237 nan 8.300 nan 0.000 0.485 94 D N -0.228 120.246 120.400 0.124 0.000 2.363 94 D HA -0.036 4.528 4.640 -0.127 0.000 0.226 94 D C 1.723 177.999 176.300 -0.040 0.000 1.020 94 D CA 0.382 54.412 54.000 0.051 0.000 0.892 94 D CB -0.120 40.746 40.800 0.110 0.000 0.900 94 D HN 0.334 nan 8.370 nan 0.000 0.531 95 R N 0.093 120.550 120.500 -0.072 0.000 2.334 95 R HA 0.242 4.506 4.340 -0.127 0.000 0.216 95 R C 0.600 176.858 176.300 -0.070 0.000 0.905 95 R CA -0.156 55.919 56.100 -0.042 0.000 1.064 95 R CB 0.546 30.841 30.300 -0.008 0.000 1.046 95 R HN 0.202 nan 8.270 nan 0.000 0.508 96 I N 2.042 122.512 120.570 -0.167 0.000 2.297 96 I HA 0.116 4.210 4.170 -0.127 0.000 0.291 96 I C 0.509 176.502 176.117 -0.206 0.000 1.033 96 I CA -0.393 60.789 61.300 -0.195 0.000 1.253 96 I CB 1.029 38.856 38.000 -0.288 0.000 1.396 96 I HN -0.095 nan 8.210 nan 0.000 0.476 97 E N 8.955 129.074 120.200 -0.134 0.000 2.223 97 E HA 0.241 4.515 4.350 -0.127 0.000 0.282 97 E C -2.293 174.226 176.600 -0.134 0.000 1.046 97 E CA -1.886 54.444 56.400 -0.117 0.000 0.857 97 E CB 0.852 30.507 29.700 -0.075 0.000 1.055 97 E HN 0.241 nan 8.360 nan 0.000 0.409 98 P HA -0.049 nan 4.420 nan 0.000 0.262 98 P C -0.383 176.851 177.300 -0.109 0.000 1.182 98 P CA 0.753 63.776 63.100 -0.129 0.000 0.761 98 P CB 0.394 32.036 31.700 -0.097 0.000 0.795 99 D N 1.816 122.141 120.400 -0.125 0.000 2.946 99 D HA -0.180 4.384 4.640 -0.127 0.000 0.202 99 D C 0.583 176.816 176.300 -0.111 0.000 1.068 99 D CA 1.227 55.156 54.000 -0.118 0.000 1.011 99 D CB -0.863 39.882 40.800 -0.091 0.000 1.105 99 D HN 0.211 nan 8.370 nan 0.000 0.425 100 I N -2.212 118.293 120.570 -0.109 0.000 3.570 100 I HA 0.407 4.501 4.170 -0.127 0.000 0.270 100 I C 2.175 178.232 176.117 -0.100 0.000 1.162 100 I CA 1.529 62.773 61.300 -0.092 0.000 1.413 100 I CB -0.343 37.614 38.000 -0.070 0.000 1.437 100 I HN 0.338 nan 8.210 nan 0.000 0.457 101 G N 2.808 111.543 108.800 -0.108 0.000 2.754 101 G HA2 -0.191 3.693 3.960 -0.127 0.000 0.241 101 G HA3 -0.191 3.693 3.960 -0.127 0.000 0.241 101 G C -0.111 174.753 174.900 -0.061 0.000 1.281 101 G CA 0.214 45.253 45.100 -0.102 0.000 0.971 101 G HN 0.416 nan 8.290 nan 0.000 0.569 102 M N -1.757 117.825 119.600 -0.031 0.000 2.773 102 M HA 0.691 5.095 4.480 -0.127 0.000 0.270 102 M C -3.260 173.044 176.300 0.007 0.000 1.238 102 M CA -1.705 53.598 55.300 0.005 0.000 0.832 102 M CB 1.427 34.062 32.600 0.059 0.000 1.672 102 M HN 0.349 nan 8.290 nan 0.000 0.480 103 P HA 0.119 nan 4.420 nan 0.000 0.268 103 P C -0.047 177.266 177.300 0.021 0.000 1.204 103 P CA 0.169 63.273 63.100 0.005 0.000 0.768 103 P CB 0.646 32.342 31.700 -0.007 0.000 0.842 104 E N 4.360 124.585 120.200 0.041 0.000 2.097 104 E HA -0.216 4.057 4.350 -0.127 0.000 0.196 104 E C -0.809 175.850 176.600 0.098 0.000 1.000 104 E CA 1.753 58.220 56.400 0.111 0.000 0.804 104 E CB -1.006 28.785 29.700 0.152 0.000 0.740 104 E HN 0.428 nan 8.360 nan 0.000 0.454 105 P HA -0.111 nan 4.420 nan 0.000 0.217 105 P C 0.490 177.704 177.300 -0.144 0.000 1.150 105 P CA 1.341 64.397 63.100 -0.073 0.000 0.832 105 P CB 0.044 31.702 31.700 -0.070 0.000 0.787 106 D N -0.700 119.619 120.400 -0.134 0.000 2.117 106 D HA -0.077 4.487 4.640 -0.127 0.000 0.198 106 D C 2.054 178.207 176.300 -0.245 0.000 0.982 106 D CA 1.433 55.264 54.000 -0.282 0.000 0.828 106 D CB -0.880 39.818 40.800 -0.170 0.000 0.967 106 D HN 0.015 nan 8.370 nan 0.000 0.464 107 A N 0.791 123.624 122.820 0.022 0.000 1.908 107 A HA -0.248 3.996 4.320 -0.127 0.000 0.218 107 A C 2.122 179.815 177.584 0.181 0.000 1.181 107 A CA 1.726 53.878 52.037 0.191 0.000 0.627 107 A CB -0.690 18.419 19.000 0.182 0.000 0.818 107 A HN 0.225 nan 8.150 nan 0.000 0.445 108 Q N -0.618 119.201 119.800 0.032 0.000 2.084 108 Q HA -0.228 4.036 4.340 -0.127 0.000 0.202 108 Q C 2.384 178.055 176.000 -0.549 0.000 0.978 108 Q CA 1.799 57.391 55.803 -0.351 0.000 0.844 108 Q CB -0.159 28.149 28.738 -0.717 0.000 0.898 108 Q HN 0.705 nan 8.270 nan 0.000 0.426 109 R N -0.686 119.578 120.500 -0.395 0.000 2.073 109 R HA -0.154 4.110 4.340 -0.127 0.000 0.234 109 R C 2.056 178.298 176.300 -0.097 0.000 1.134 109 R CA 1.622 57.545 56.100 -0.294 0.000 0.952 109 R CB -0.266 29.828 30.300 -0.344 0.000 0.850 109 R HN 0.202 nan 8.270 nan 0.000 0.433 110 F N -0.072 119.880 119.950 0.004 0.000 2.134 110 F HA -0.127 4.324 4.527 -0.127 0.000 0.299 110 F C 2.070 177.936 175.800 0.110 0.000 1.097 110 F CA 0.901 58.934 58.000 0.056 0.000 1.264 110 F CB -0.948 38.092 39.000 0.065 0.000 1.001 110 F HN 0.026 nan 8.300 nan 0.000 0.479 111 F N 0.299 120.348 119.950 0.166 0.000 2.134 111 F HA -0.200 4.252 4.527 -0.126 0.000 0.299 111 F C 2.636 178.558 175.800 0.203 0.000 1.097 111 F CA 1.814 59.915 58.000 0.169 0.000 1.264 111 F CB -0.787 38.342 39.000 0.216 0.000 1.001 111 F HN 0.070 nan 8.300 nan 0.000 0.479 112 H N -0.868 118.265 119.070 0.106 0.000 2.352 112 H HA -0.193 4.286 4.556 -0.127 0.000 0.299 112 H C 2.211 177.555 175.328 0.028 0.000 1.097 112 H CA 1.499 57.532 56.048 -0.024 0.000 1.311 112 H CB -0.121 29.552 29.762 -0.148 0.000 1.377 112 H HN 0.398 nan 8.280 nan 0.000 0.504 113 Q N 0.096 120.009 119.800 0.189 0.000 2.119 113 Q HA -0.126 4.138 4.340 -0.127 0.000 0.201 113 Q C 2.327 178.379 176.000 0.088 0.000 0.972 113 Q CA 0.897 56.789 55.803 0.149 0.000 0.847 113 Q CB -0.028 28.815 28.738 0.176 0.000 0.903 113 Q HN 0.295 nan 8.270 nan 0.000 0.433 114 L N 0.294 121.540 121.223 0.037 0.000 2.012 114 L HA -0.193 4.071 4.340 -0.127 0.000 0.210 114 L C 2.081 178.879 176.870 -0.121 0.000 1.073 114 L CA 1.771 56.576 54.840 -0.057 0.000 0.748 114 L CB -0.407 41.592 42.059 -0.099 0.000 0.891 114 L HN 0.231 nan 8.230 nan 0.000 0.431 115 M N -0.569 118.926 119.600 -0.175 0.000 2.117 115 M HA -0.146 4.258 4.480 -0.127 0.000 0.262 115 M C 2.429 178.702 176.300 -0.044 0.000 1.065 115 M CA 1.812 57.025 55.300 -0.145 0.000 1.114 115 M CB -1.684 30.874 32.600 -0.070 0.000 1.361 115 M HN 0.461 nan 8.290 nan 0.000 0.408 116 A N 0.174 123.014 122.820 0.034 0.000 1.908 116 A HA -0.060 4.184 4.320 -0.127 0.000 0.218 116 A C 2.433 179.972 177.584 -0.074 0.000 1.181 116 A CA 2.118 54.192 52.037 0.063 0.000 0.627 116 A CB -1.458 17.649 19.000 0.178 0.000 0.818 116 A HN 0.522 nan 8.150 nan 0.000 0.445 117 G N -0.793 107.972 108.800 -0.059 0.000 2.402 117 G HA2 -0.070 3.813 3.960 -0.127 0.000 0.216 117 G HA3 -0.070 3.813 3.960 -0.127 0.000 0.216 117 G C 1.495 176.340 174.900 -0.093 0.000 1.162 117 G CA 1.198 46.227 45.100 -0.120 0.000 0.777 117 G HN 0.326 nan 8.290 nan 0.000 0.539 118 V N 0.499 120.331 119.914 -0.136 0.000 2.358 118 V HA -0.146 3.897 4.120 -0.127 0.000 0.246 118 V C 3.008 178.909 176.094 -0.322 0.000 1.047 118 V CA 1.285 63.421 62.300 -0.274 0.000 1.035 118 V CB -0.305 31.327 31.823 -0.318 0.000 0.658 118 V HN 0.231 nan 8.190 nan 0.000 0.452 119 V N -0.574 119.246 119.914 -0.156 0.000 2.287 119 V HA -0.328 3.716 4.120 -0.127 0.000 0.248 119 V C 2.234 178.321 176.094 -0.012 0.000 1.053 119 V CA 2.668 64.941 62.300 -0.044 0.000 1.027 119 V CB -0.790 31.038 31.823 0.008 0.000 0.646 119 V HN 0.688 nan 8.190 nan 0.000 0.447 120 Y N 0.487 120.681 120.300 -0.177 0.000 2.097 120 Y HA -0.242 4.231 4.550 -0.128 0.000 0.282 120 Y C 2.221 178.103 175.900 -0.029 0.000 1.152 120 Y CA 1.802 59.800 58.100 -0.169 0.000 1.136 120 Y CB -0.400 37.750 38.460 -0.517 0.000 0.975 120 Y HN 0.146 nan 8.280 nan 0.000 0.498 121 L N -0.695 120.456 121.223 -0.120 0.000 2.012 121 L HA -0.298 3.966 4.340 -0.127 0.000 0.210 121 L C 2.498 179.440 176.870 0.121 0.000 1.073 121 L CA 1.992 56.809 54.840 -0.038 0.000 0.748 121 L CB -0.906 41.260 42.059 0.177 0.000 0.891 121 L HN 0.385 nan 8.230 nan 0.000 0.431 122 H N -0.971 118.163 119.070 0.107 0.000 2.421 122 H HA -0.112 4.368 4.556 -0.127 0.000 0.298 122 H C 2.273 177.682 175.328 0.136 0.000 1.087 122 H CA 0.484 56.698 56.048 0.276 0.000 1.330 122 H CB -0.061 29.830 29.762 0.215 0.000 1.388 122 H HN 0.424 nan 8.280 nan 0.000 0.526 123 G N 1.399 110.259 108.800 0.100 0.000 2.432 123 G HA2 -0.194 3.690 3.960 -0.127 0.000 0.219 123 G HA3 -0.194 3.690 3.960 -0.127 0.000 0.219 123 G C 1.545 176.376 174.900 -0.114 0.000 1.135 123 G CA 0.960 46.052 45.100 -0.014 0.000 0.767 123 G HN 0.552 nan 8.290 nan 0.000 0.550 124 I N -2.844 117.602 120.570 -0.207 0.000 3.812 124 I HA 0.504 4.598 4.170 -0.127 0.000 0.320 124 I C 1.406 177.415 176.117 -0.180 0.000 1.276 124 I CA 0.307 61.478 61.300 -0.213 0.000 1.164 124 I CB 0.065 37.886 38.000 -0.298 0.000 1.009 124 I HN 0.141 nan 8.210 nan 0.000 0.431 125 G N 1.979 110.644 108.800 -0.225 0.000 2.147 125 G HA2 -0.181 3.703 3.960 -0.127 0.000 0.244 125 G HA3 -0.181 3.703 3.960 -0.127 0.000 0.244 125 G C -0.085 174.631 174.900 -0.308 0.000 1.005 125 G CA 0.031 44.781 45.100 -0.583 0.000 0.713 125 G HN 0.350 nan 8.290 nan 0.000 0.515 126 I N 0.736 121.390 120.570 0.141 0.000 2.412 126 I HA 0.604 4.698 4.170 -0.127 0.000 0.296 126 I C 0.480 176.960 176.117 0.605 0.000 0.987 126 I CA -0.488 61.005 61.300 0.323 0.000 1.180 126 I CB 1.548 39.671 38.000 0.206 0.000 1.340 126 I HN 0.100 nan 8.210 nan 0.000 0.455 127 T N 4.325 119.187 114.554 0.514 0.000 2.807 127 T HA 0.255 4.529 4.350 -0.127 0.000 0.279 127 T C 0.981 175.848 174.700 0.280 0.000 0.993 127 T CA -0.294 62.027 62.100 0.369 0.000 0.970 127 T CB 0.740 69.691 68.868 0.138 0.000 0.950 127 T HN 0.605 nan 8.240 nan 0.000 0.441 128 H N 4.738 123.901 119.070 0.155 0.000 2.333 128 H HA 0.078 4.558 4.556 -0.128 0.000 0.302 128 H C 1.228 176.549 175.328 -0.012 0.000 1.075 128 H CA 1.954 58.008 56.048 0.010 0.000 1.348 128 H CB 0.205 29.893 29.762 -0.124 0.000 1.393 128 H HN 0.828 nan 8.280 nan 0.000 0.509 129 R N -0.611 120.000 120.500 0.186 0.000 3.840 129 R HA -0.177 4.087 4.340 -0.127 0.000 0.464 129 R C -0.507 175.870 176.300 0.130 0.000 0.986 129 R CA 1.204 57.377 56.100 0.121 0.000 1.305 129 R CB -1.677 28.656 30.300 0.055 0.000 1.950 129 R HN 0.344 nan 8.270 nan 0.000 0.526 130 D N 0.358 120.934 120.400 0.293 0.000 3.078 130 D HA 0.292 4.856 4.640 -0.127 0.000 0.363 130 D C -0.439 175.919 176.300 0.095 0.000 1.391 130 D CA -0.259 53.841 54.000 0.167 0.000 0.754 130 D CB 0.277 41.109 40.800 0.053 0.000 1.238 130 D HN 0.151 nan 8.370 nan 0.000 0.500 131 I N 2.214 122.767 120.570 -0.028 0.000 2.517 131 I HA 0.163 4.257 4.170 -0.127 0.000 0.285 131 I C 0.474 176.392 176.117 -0.331 0.000 1.106 131 I CA 0.502 61.642 61.300 -0.267 0.000 1.402 131 I CB 0.258 38.146 38.000 -0.187 0.000 1.399 131 I HN 0.078 nan 8.210 nan 0.000 0.535 132 K N 5.136 125.283 120.400 -0.422 0.000 2.642 132 K HA 0.385 4.629 4.320 -0.127 0.000 0.290 132 K C -2.914 173.495 176.600 -0.318 0.000 1.006 132 K CA -1.392 54.496 56.287 -0.665 0.000 0.869 132 K CB 1.076 32.856 32.500 -1.201 0.000 1.499 132 K HN -0.082 nan 8.250 nan 0.000 0.403 133 P HA -0.139 nan 4.420 nan 0.000 0.219 133 P C 0.219 177.521 177.300 0.004 0.000 1.146 133 P CA 1.267 64.356 63.100 -0.018 0.000 0.808 133 P CB 0.143 31.920 31.700 0.128 0.000 0.779 134 E N -1.025 119.146 120.200 -0.048 0.000 2.347 134 E HA -0.072 4.202 4.350 -0.127 0.000 0.196 134 E C 0.888 177.424 176.600 -0.108 0.000 1.008 134 E CA 0.721 57.054 56.400 -0.111 0.000 0.852 134 E CB -0.591 28.974 29.700 -0.224 0.000 0.783 134 E HN 0.242 nan 8.360 nan 0.000 0.505 135 N N 0.009 118.628 118.700 -0.134 0.000 2.273 135 N HA 0.164 4.828 4.740 -0.127 0.000 0.231 135 N C -0.857 174.565 175.510 -0.146 0.000 1.134 135 N CA 0.119 53.094 53.050 -0.125 0.000 0.856 135 N CB 0.691 39.102 38.487 -0.127 0.000 1.068 135 N HN 0.083 nan 8.380 nan 0.000 0.510 136 L N 1.253 122.399 121.223 -0.129 0.000 2.372 136 L HA 0.492 4.756 4.340 -0.127 0.000 0.273 136 L C -0.422 176.383 176.870 -0.108 0.000 0.989 136 L CA -0.431 54.332 54.840 -0.128 0.000 0.841 136 L CB 1.736 43.702 42.059 -0.154 0.000 1.225 136 L HN -0.227 nan 8.230 nan 0.000 0.414 137 L N 3.755 124.934 121.223 -0.073 0.000 2.358 137 L HA 0.647 4.911 4.340 -0.127 0.000 0.268 137 L C -0.545 176.282 176.870 -0.072 0.000 1.032 137 L CA -0.835 53.967 54.840 -0.064 0.000 0.805 137 L CB 1.855 43.896 42.059 -0.029 0.000 1.253 137 L HN 0.426 nan 8.230 nan 0.000 0.452 138 L N 0.732 121.912 121.223 -0.072 0.000 2.365 138 L HA 0.393 4.657 4.340 -0.127 0.000 0.273 138 L C -0.687 176.152 176.870 -0.052 0.000 1.000 138 L CA -0.903 53.911 54.840 -0.042 0.000 0.819 138 L CB 1.936 43.974 42.059 -0.035 0.000 1.284 138 L HN 0.625 nan 8.230 nan 0.000 0.418 139 D N 1.363 121.749 120.400 -0.024 0.000 2.478 139 D HA 0.004 4.568 4.640 -0.127 0.000 0.274 139 D C 0.977 177.255 176.300 -0.037 0.000 1.234 139 D CA -0.437 53.529 54.000 -0.056 0.000 1.069 139 D CB 0.446 41.234 40.800 -0.020 0.000 1.113 139 D HN 0.610 nan 8.370 nan 0.000 0.571 140 E N 0.192 120.369 120.200 -0.037 0.000 2.267 140 E HA -0.256 4.018 4.350 -0.127 0.000 0.197 140 E C 0.996 177.607 176.600 0.017 0.000 0.998 140 E CA 1.034 57.429 56.400 -0.008 0.000 0.830 140 E CB -0.288 29.419 29.700 0.011 0.000 0.751 140 E HN 0.514 nan 8.360 nan 0.000 0.491 141 R N 0.547 121.061 120.500 0.024 0.000 2.427 141 R HA 0.066 4.330 4.340 -0.127 0.000 0.262 141 R C -0.405 175.927 176.300 0.053 0.000 0.943 141 R CA 0.317 56.436 56.100 0.032 0.000 1.081 141 R CB 0.235 30.550 30.300 0.025 0.000 1.166 141 R HN -0.028 nan 8.270 nan 0.000 0.534 142 D N 0.854 121.300 120.400 0.076 0.000 2.981 142 D HA -0.146 4.417 4.640 -0.127 0.000 0.223 142 D C -0.829 175.602 176.300 0.219 0.000 1.151 142 D CA 0.902 54.997 54.000 0.159 0.000 0.827 142 D CB -1.082 39.828 40.800 0.182 0.000 1.101 142 D HN 0.217 nan 8.370 nan 0.000 0.426 143 N N 0.605 119.383 118.700 0.130 0.000 2.514 143 N HA 0.291 4.955 4.740 -0.127 0.000 0.277 143 N C 0.373 175.962 175.510 0.131 0.000 1.126 143 N CA -0.348 52.781 53.050 0.131 0.000 0.978 143 N CB 1.159 39.689 38.487 0.072 0.000 1.106 143 N HN 0.328 nan 8.380 nan 0.000 0.461 144 L N 2.273 123.597 121.223 0.168 0.000 2.349 144 L HA 0.245 4.509 4.340 -0.127 0.000 0.275 144 L C -0.321 176.588 176.870 0.065 0.000 1.115 144 L CA -0.110 54.783 54.840 0.090 0.000 0.820 144 L CB 0.319 42.448 42.059 0.117 0.000 1.135 144 L HN 0.244 nan 8.230 nan 0.000 0.445 145 K N 6.983 127.401 120.400 0.030 0.000 2.507 145 K HA 0.413 4.657 4.320 -0.127 0.000 0.252 145 K C -0.939 175.686 176.600 0.041 0.000 0.943 145 K CA -0.578 55.742 56.287 0.056 0.000 0.808 145 K CB 2.182 34.715 32.500 0.054 0.000 1.142 145 K HN 0.588 nan 8.250 nan 0.000 0.426 146 I N 1.714 122.327 120.570 0.071 0.000 2.556 146 I HA -0.006 4.088 4.170 -0.127 0.000 0.284 146 I C 0.832 177.032 176.117 0.138 0.000 1.114 146 I CA 0.493 61.802 61.300 0.015 0.000 1.418 146 I CB 0.834 38.843 38.000 0.015 0.000 1.394 146 I HN 0.504 nan 8.210 nan 0.000 0.552 147 S N 3.757 119.463 115.700 0.010 0.000 2.671 147 S HA 0.463 4.857 4.470 -0.127 0.000 0.299 147 S C -1.287 173.324 174.600 0.018 0.000 1.116 147 S CA -0.507 57.759 58.200 0.111 0.000 0.912 147 S CB 1.108 64.348 63.200 0.067 0.000 1.130 147 S HN 0.729 nan 8.310 nan 0.000 0.501 148 D N 0.687 121.148 120.400 0.101 0.000 3.515 148 D HA -0.133 4.431 4.640 -0.127 0.000 0.247 148 D C -0.725 175.457 176.300 -0.197 0.000 1.084 148 D CA 0.627 54.635 54.000 0.013 0.000 1.030 148 D CB -1.444 39.345 40.800 -0.019 0.000 0.946 148 D HN 0.395 nan 8.370 nan 0.000 0.420 149 F N -0.044 119.852 119.950 -0.091 0.000 2.663 149 F HA 0.326 4.778 4.527 -0.124 0.000 0.299 149 F C 2.249 177.930 175.800 -0.197 0.000 1.143 149 F CA 0.127 58.005 58.000 -0.203 0.000 1.387 149 F CB 0.373 39.301 39.000 -0.119 0.000 1.019 149 F HN 0.409 nan 8.300 nan 0.000 0.523 150 G N -0.133 108.623 108.800 -0.073 0.000 2.470 150 G HA2 -0.148 3.736 3.960 -0.127 0.000 0.220 150 G HA3 -0.148 3.736 3.960 -0.127 0.000 0.220 150 G C 1.432 176.279 174.900 -0.089 0.000 1.121 150 G CA 0.571 45.629 45.100 -0.069 0.000 0.766 150 G HN 0.422 nan 8.290 nan 0.000 0.553 151 L N 0.097 121.229 121.223 -0.152 0.000 2.693 151 L HA 0.389 4.653 4.340 -0.127 0.000 0.235 151 L C 1.585 178.392 176.870 -0.105 0.000 1.127 151 L CA -0.425 54.344 54.840 -0.118 0.000 0.914 151 L CB 0.210 42.199 42.059 -0.118 0.000 1.193 151 L HN 0.191 nan 8.230 nan 0.000 0.502 152 A N 0.135 122.882 122.820 -0.121 0.000 2.466 152 A HA 0.431 4.675 4.320 -0.127 0.000 0.238 152 A C 0.208 177.816 177.584 0.041 0.000 1.074 152 A CA 0.609 52.638 52.037 -0.014 0.000 0.774 152 A CB 0.583 19.670 19.000 0.145 0.000 1.015 152 A HN 0.127 nan 8.150 nan 0.000 0.498 153 T N -0.250 114.359 114.554 0.092 0.000 2.821 153 T HA 0.446 4.720 4.350 -0.127 0.000 0.306 153 T C -1.116 173.662 174.700 0.131 0.000 1.313 153 T CA -0.408 61.739 62.100 0.077 0.000 1.012 153 T CB 1.078 69.975 68.868 0.048 0.000 1.298 153 T HN 0.674 nan 8.240 nan 0.000 0.502 154 V N 4.451 124.409 119.914 0.073 0.000 2.488 154 V HA 0.340 4.384 4.120 -0.127 0.000 0.277 154 V C 0.650 176.804 176.094 0.100 0.000 1.046 154 V CA 0.118 62.453 62.300 0.057 0.000 0.986 154 V CB 0.511 32.325 31.823 -0.014 0.000 0.989 154 V HN 0.849 nan 8.190 nan 0.000 0.475 155 F N 3.068 123.034 119.950 0.027 0.000 2.728 155 F HA 0.543 4.994 4.527 -0.128 0.000 0.314 155 F C 0.581 176.396 175.800 0.025 0.000 1.094 155 F CA -0.445 57.560 58.000 0.008 0.000 1.217 155 F CB 0.303 39.302 39.000 -0.003 0.000 1.056 155 F HN 0.320 nan 8.300 nan 0.000 0.577 156 R N 0.749 120.875 120.500 -0.623 0.000 2.533 156 R HA 0.391 4.655 4.340 -0.127 0.000 0.288 156 R C -2.522 173.681 176.300 -0.161 0.000 1.039 156 R CA -0.609 55.236 56.100 -0.426 0.000 0.909 156 R CB 1.953 31.851 30.300 -0.670 0.000 1.195 156 R HN 0.246 nan 8.270 nan 0.000 0.438 157 Y N 3.833 124.022 120.300 -0.185 0.000 2.479 157 Y HA 0.210 4.683 4.550 -0.128 0.000 0.338 157 Y C -0.425 175.421 175.900 -0.090 0.000 1.055 157 Y CA -0.694 57.329 58.100 -0.129 0.000 1.023 157 Y CB 1.577 39.978 38.460 -0.099 0.000 1.287 157 Y HN 0.825 nan 8.280 nan 0.000 0.447 158 N N 3.739 122.153 118.700 -0.477 0.000 2.721 158 N HA -0.302 4.362 4.740 -0.127 0.000 0.249 158 N C -0.012 175.418 175.510 -0.133 0.000 1.072 158 N CA 1.659 54.544 53.050 -0.276 0.000 0.710 158 N CB -1.195 37.206 38.487 -0.143 0.000 0.993 158 N HN 0.827 nan 8.380 nan 0.000 0.547 159 N N -1.833 116.785 118.700 -0.137 0.000 2.800 159 N HA -0.261 4.403 4.740 -0.127 0.000 0.250 159 N C -0.429 175.055 175.510 -0.043 0.000 1.078 159 N CA 1.545 54.545 53.050 -0.084 0.000 0.804 159 N CB -0.296 38.152 38.487 -0.066 0.000 1.135 159 N HN 0.581 nan 8.380 nan 0.000 0.565 160 R N 1.220 121.702 120.500 -0.029 0.000 2.437 160 R HA 0.423 4.687 4.340 -0.127 0.000 0.310 160 R C -0.780 175.527 176.300 0.012 0.000 0.955 160 R CA -0.612 55.491 56.100 0.005 0.000 0.851 160 R CB 0.956 31.268 30.300 0.020 0.000 1.161 160 R HN 0.273 nan 8.270 nan 0.000 0.446 161 E N 3.073 123.299 120.200 0.043 0.000 2.354 161 E HA 0.184 4.458 4.350 -0.127 0.000 0.269 161 E C -0.688 175.955 176.600 0.072 0.000 1.036 161 E CA -0.337 56.117 56.400 0.090 0.000 0.876 161 E CB 0.681 30.491 29.700 0.184 0.000 1.009 161 E HN 0.438 nan 8.360 nan 0.000 0.416 162 R N 3.461 124.010 120.500 0.081 0.000 2.445 162 R HA 0.382 4.646 4.340 -0.127 0.000 0.308 162 R C -0.583 175.717 176.300 -0.001 0.000 0.961 162 R CA -0.651 55.463 56.100 0.023 0.000 0.862 162 R CB 1.208 31.514 30.300 0.010 0.000 1.144 162 R HN 0.460 nan 8.270 nan 0.000 0.447 163 L N 4.007 125.168 121.223 -0.103 0.000 2.417 163 L HA 0.306 4.570 4.340 -0.127 0.000 0.268 163 L C 0.046 176.748 176.870 -0.279 0.000 1.158 163 L CA -0.385 54.316 54.840 -0.231 0.000 0.819 163 L CB 0.459 42.338 42.059 -0.301 0.000 1.112 163 L HN 0.369 nan 8.230 nan 0.000 0.458 164 L N 2.126 123.076 121.223 -0.454 0.000 2.399 164 L HA 0.279 4.543 4.340 -0.127 0.000 0.265 164 L C 0.373 176.717 176.870 -0.875 0.000 1.089 164 L CA -0.222 54.285 54.840 -0.556 0.000 0.802 164 L CB 1.035 42.777 42.059 -0.529 0.000 1.180 164 L HN 0.758 nan 8.230 nan 0.000 0.454 165 N N -0.919 117.464 118.700 -0.529 0.000 2.104 165 N HA 0.003 4.666 4.740 -0.127 0.000 0.227 165 N C -0.027 175.435 175.510 -0.081 0.000 1.321 165 N CA -0.444 52.388 53.050 -0.364 0.000 0.877 165 N CB 0.298 38.662 38.487 -0.205 0.000 1.117 165 N HN 0.387 nan 8.380 nan 0.000 0.486 166 K N 1.162 121.537 120.400 -0.041 0.000 2.350 166 K HA 0.143 4.387 4.320 -0.127 0.000 0.279 166 K C -0.509 176.191 176.600 0.167 0.000 1.027 166 K CA -0.250 56.066 56.287 0.049 0.000 0.969 166 K CB 0.501 33.012 32.500 0.018 0.000 0.954 166 K HN 0.084 nan 8.250 nan 0.000 0.474 167 M N 5.468 125.142 119.600 0.122 0.000 2.084 167 M HA 0.169 4.573 4.480 -0.127 0.000 0.351 167 M C -0.364 175.971 176.300 0.059 0.000 1.240 167 M CA -0.434 54.928 55.300 0.104 0.000 1.083 167 M CB 0.027 32.658 32.600 0.051 0.000 1.593 167 M HN 0.836 nan 8.290 nan 0.000 0.463 168 C N 1.213 120.547 119.300 0.058 0.000 3.321 168 C HA 1.022 5.406 4.460 -0.127 0.000 0.329 168 C C 0.162 175.171 174.990 0.032 0.000 1.394 168 C CA 0.218 59.257 59.018 0.035 0.000 1.291 168 C CB 1.253 29.012 27.740 0.031 0.000 1.606 168 C HN 1.104 nan 8.230 nan 0.000 0.463 169 G N 0.670 109.486 108.800 0.027 0.000 2.297 169 G HA2 0.417 4.301 3.960 -0.127 0.000 0.209 169 G HA3 0.417 4.301 3.960 -0.127 0.000 0.209 169 G C -0.792 174.140 174.900 0.053 0.000 1.267 169 G CA 0.038 45.164 45.100 0.043 0.000 1.127 169 G HN 1.654 nan 8.290 nan 0.000 0.498 170 T N 1.465 116.082 114.554 0.105 0.000 2.890 170 T HA 0.526 4.800 4.350 -0.127 0.000 0.295 170 T C 1.719 176.537 174.700 0.195 0.000 0.993 170 T CA -0.175 62.016 62.100 0.151 0.000 0.979 170 T CB 1.575 70.556 68.868 0.188 0.000 0.967 170 T HN 0.647 nan 8.240 nan 0.000 0.441 171 L N 3.230 124.522 121.223 0.115 0.000 2.040 171 L HA -0.179 4.085 4.340 -0.127 0.000 0.228 171 L C -0.578 176.353 176.870 0.101 0.000 1.092 171 L CA 2.032 56.920 54.840 0.080 0.000 0.805 171 L CB -1.193 40.894 42.059 0.046 0.000 0.905 171 L HN 0.476 nan 8.230 nan 0.000 0.443 172 P HA -0.151 nan 4.420 nan 0.000 0.225 172 P C 0.706 177.896 177.300 -0.183 0.000 1.148 172 P CA 1.440 64.492 63.100 -0.080 0.000 0.779 172 P CB -0.020 31.500 31.700 -0.300 0.000 0.780 173 Y N -1.501 118.897 120.300 0.164 0.000 2.458 173 Y HA 0.088 4.563 4.550 -0.125 0.000 0.254 173 Y C 1.384 177.451 175.900 0.280 0.000 1.120 173 Y CA -0.440 57.788 58.100 0.213 0.000 1.282 173 Y CB -0.375 38.159 38.460 0.123 0.000 1.109 173 Y HN -0.238 nan 8.280 nan 0.000 0.526 174 V N -0.166 119.897 119.914 0.247 0.000 2.775 174 V HA 0.691 4.735 4.120 -0.127 0.000 0.299 174 V C 0.468 176.376 176.094 -0.309 0.000 1.062 174 V CA -1.427 60.884 62.300 0.018 0.000 1.063 174 V CB 0.622 32.400 31.823 -0.074 0.000 0.994 174 V HN 0.150 nan 8.190 nan 0.000 0.483 175 A N 5.526 127.970 122.820 -0.627 0.000 2.351 175 A HA 0.609 4.852 4.320 -0.127 0.000 0.257 175 A C -0.833 176.161 177.584 -0.983 0.000 1.087 175 A CA -1.129 50.085 52.037 -1.372 0.000 0.798 175 A CB 0.083 18.589 19.000 -0.823 0.000 1.033 175 A HN 0.840 nan 8.150 nan 0.000 0.488 176 P HA -0.210 nan 4.420 nan 0.000 0.218 176 P C 1.057 178.076 177.300 -0.468 0.000 1.149 176 P CA 1.580 64.269 63.100 -0.686 0.000 0.817 176 P CB 0.033 31.377 31.700 -0.593 0.000 0.785 177 E N 0.708 120.634 120.200 -0.457 0.000 2.204 177 E HA -0.169 4.105 4.350 -0.127 0.000 0.195 177 E C 2.154 178.453 176.600 -0.503 0.000 0.990 177 E CA 0.751 56.944 56.400 -0.345 0.000 0.821 177 E CB -1.375 28.188 29.700 -0.228 0.000 0.750 177 E HN 0.279 nan 8.360 nan 0.000 0.477 178 L N 0.475 121.245 121.223 -0.755 0.000 2.201 178 L HA -0.066 4.198 4.340 -0.127 0.000 0.212 178 L C 2.375 179.001 176.870 -0.407 0.000 1.105 178 L CA 0.803 55.083 54.840 -0.933 0.000 0.775 178 L CB -0.019 41.545 42.059 -0.826 0.000 0.913 178 L HN 0.083 nan 8.230 nan 0.000 0.440 179 L N -1.118 119.914 121.223 -0.319 0.000 2.307 179 L HA -0.036 4.228 4.340 -0.127 0.000 0.211 179 L C 2.203 178.994 176.870 -0.130 0.000 1.099 179 L CA 0.713 55.437 54.840 -0.193 0.000 0.816 179 L CB -0.254 41.683 42.059 -0.203 0.000 0.952 179 L HN 0.177 nan 8.230 nan 0.000 0.455 180 K N -0.630 119.685 120.400 -0.141 0.000 2.313 180 K HA 0.154 4.398 4.320 -0.127 0.000 0.197 180 K C 0.332 176.914 176.600 -0.030 0.000 1.061 180 K CA -0.015 56.225 56.287 -0.078 0.000 0.980 180 K CB 0.510 32.959 32.500 -0.084 0.000 0.888 180 K HN 0.053 nan 8.250 nan 0.000 0.502 181 R N 1.056 121.552 120.500 -0.007 0.000 2.604 181 R HA 0.253 4.517 4.340 -0.127 0.000 0.287 181 R C 0.756 177.146 176.300 0.150 0.000 0.970 181 R CA -0.411 55.734 56.100 0.076 0.000 0.946 181 R CB 1.039 31.408 30.300 0.115 0.000 1.127 181 R HN 0.022 nan 8.270 nan 0.000 0.473 182 R N 0.968 121.523 120.500 0.092 0.000 2.092 182 R HA -0.049 4.215 4.340 -0.127 0.000 0.231 182 R C -0.291 176.030 176.300 0.035 0.000 1.119 182 R CA 1.468 57.605 56.100 0.062 0.000 0.970 182 R CB 0.507 30.814 30.300 0.011 0.000 0.864 182 R HN 0.607 nan 8.270 nan 0.000 0.440 183 E N -1.180 119.029 120.200 0.015 0.000 2.367 183 E HA 0.358 4.632 4.350 -0.127 0.000 0.273 183 E C -1.439 175.115 176.600 -0.077 0.000 0.903 183 E CA -0.732 55.542 56.400 -0.209 0.000 0.764 183 E CB 2.047 31.621 29.700 -0.211 0.000 1.252 183 E HN 0.034 nan 8.360 nan 0.000 0.446 184 F N -2.172 117.705 119.950 -0.122 0.000 2.693 184 F HA 0.393 4.843 4.527 -0.128 0.000 0.309 184 F C -0.571 175.135 175.800 -0.157 0.000 1.129 184 F CA -1.251 56.676 58.000 -0.122 0.000 0.948 184 F CB 0.713 39.674 39.000 -0.066 0.000 1.315 184 F HN 0.298 nan 8.300 nan 0.000 0.447 185 H N 1.246 120.398 119.070 0.138 0.000 2.732 185 H HA 0.399 4.878 4.556 -0.127 0.000 0.351 185 H C 0.731 176.079 175.328 0.035 0.000 1.090 185 H CA 0.681 56.752 56.048 0.038 0.000 1.431 185 H CB 1.932 31.706 29.762 0.020 0.000 1.447 185 H HN 0.952 nan 8.280 nan 0.000 0.582 186 A N 3.843 126.648 122.820 -0.024 0.000 1.873 186 A HA -0.149 4.095 4.320 -0.127 0.000 0.215 186 A C 2.142 179.537 177.584 -0.315 0.000 1.186 186 A CA 1.360 53.277 52.037 -0.200 0.000 0.616 186 A CB -0.284 18.423 19.000 -0.489 0.000 0.823 186 A HN 0.822 nan 8.150 nan 0.000 0.442 187 E N -0.297 119.572 120.200 -0.552 0.000 2.070 187 E HA -0.177 4.097 4.350 -0.127 0.000 0.197 187 E C -0.616 175.939 176.600 -0.075 0.000 1.004 187 E CA 1.671 57.764 56.400 -0.512 0.000 0.805 187 E CB -1.021 28.349 29.700 -0.551 0.000 0.744 187 E HN 0.478 nan 8.360 nan 0.000 0.451 188 P HA -0.115 nan 4.420 nan 0.000 0.220 188 P C 1.301 178.698 177.300 0.161 0.000 1.148 188 P CA 0.849 64.014 63.100 0.110 0.000 0.803 188 P CB 0.116 31.881 31.700 0.108 0.000 0.782 189 V N 0.264 120.243 119.914 0.108 0.000 2.358 189 V HA -0.213 3.831 4.120 -0.127 0.000 0.246 189 V C 1.987 178.197 176.094 0.193 0.000 1.047 189 V CA 2.057 64.419 62.300 0.103 0.000 1.035 189 V CB -1.113 30.739 31.823 0.049 0.000 0.658 189 V HN 0.098 nan 8.190 nan 0.000 0.452 190 D N -0.013 120.497 120.400 0.182 0.000 2.144 190 D HA -0.109 4.455 4.640 -0.127 0.000 0.200 190 D C 2.193 178.628 176.300 0.225 0.000 0.978 190 D CA 1.057 55.186 54.000 0.215 0.000 0.833 190 D CB -0.186 40.791 40.800 0.295 0.000 0.961 190 D HN 0.287 nan 8.370 nan 0.000 0.470 191 V N 0.945 121.006 119.914 0.246 0.000 2.343 191 V HA -0.207 3.837 4.120 -0.127 0.000 0.247 191 V C 2.192 178.454 176.094 0.280 0.000 1.051 191 V CA 1.346 63.787 62.300 0.234 0.000 1.036 191 V CB -0.433 31.521 31.823 0.219 0.000 0.654 191 V HN 0.403 nan 8.190 nan 0.000 0.451 192 W N 1.651 123.031 121.300 0.134 0.000 2.335 192 W HA -0.245 4.338 4.660 -0.128 0.000 0.311 192 W C 2.759 179.373 176.519 0.158 0.000 1.213 192 W CA 2.598 60.029 57.345 0.145 0.000 1.274 192 W CB -0.646 28.884 29.460 0.116 0.000 1.148 192 W HN 0.512 nan 8.180 nan 0.000 0.498 193 S N 0.105 116.084 115.700 0.465 0.000 2.399 193 S HA -0.226 4.168 4.470 -0.127 0.000 0.231 193 S C 2.004 176.747 174.600 0.239 0.000 1.022 193 S CA 1.540 59.968 58.200 0.379 0.000 0.983 193 S CB -1.326 62.056 63.200 0.304 0.000 0.803 193 S HN 0.272 nan 8.310 nan 0.000 0.480 194 C N 1.973 121.391 119.300 0.197 0.000 2.425 194 C HA 0.121 4.505 4.460 -0.127 0.000 0.277 194 C C 3.056 178.212 174.990 0.278 0.000 1.280 194 C CA 0.415 59.562 59.018 0.215 0.000 1.744 194 C CB -1.890 25.957 27.740 0.178 0.000 1.989 194 C HN 0.777 nan 8.230 nan 0.000 0.491 195 G N 0.681 109.567 108.800 0.144 0.000 2.408 195 G HA2 -0.121 3.763 3.960 -0.127 0.000 0.217 195 G HA3 -0.121 3.763 3.960 -0.127 0.000 0.217 195 G C 1.384 176.196 174.900 -0.146 0.000 1.150 195 G CA 0.644 45.727 45.100 -0.028 0.000 0.776 195 G HN 0.396 nan 8.290 nan 0.000 0.542 196 I N 0.944 121.432 120.570 -0.137 0.000 2.315 196 I HA -0.083 4.011 4.170 -0.127 0.000 0.248 196 I C 2.927 179.023 176.117 -0.035 0.000 1.117 196 I CA 0.606 61.799 61.300 -0.179 0.000 1.404 196 I CB -1.111 36.817 38.000 -0.120 0.000 1.071 196 I HN 0.024 nan 8.210 nan 0.000 0.419 197 V N 0.994 120.993 119.914 0.142 0.000 2.287 197 V HA -0.266 3.778 4.120 -0.127 0.000 0.248 197 V C 2.580 178.710 176.094 0.061 0.000 1.053 197 V CA 1.523 63.913 62.300 0.151 0.000 1.027 197 V CB -0.681 31.234 31.823 0.153 0.000 0.646 197 V HN 0.312 nan 8.190 nan 0.000 0.447 198 L N 0.037 121.292 121.223 0.053 0.000 2.046 198 L HA -0.159 4.104 4.340 -0.127 0.000 0.208 198 L C 2.462 179.217 176.870 -0.192 0.000 1.077 198 L CA 2.523 57.313 54.840 -0.082 0.000 0.747 198 L CB -1.107 40.771 42.059 -0.301 0.000 0.896 198 L HN 0.366 nan 8.230 nan 0.000 0.432 199 T N -0.003 114.409 114.554 -0.237 0.000 2.684 199 T HA -0.216 4.057 4.350 -0.127 0.000 0.267 199 T C 1.918 176.431 174.700 -0.312 0.000 1.036 199 T CA 1.576 63.477 62.100 -0.331 0.000 1.148 199 T CB -0.652 67.939 68.868 -0.462 0.000 0.863 199 T HN 0.547 nan 8.240 nan 0.000 0.436 200 A N 1.477 124.151 122.820 -0.243 0.000 1.908 200 A HA -0.088 4.156 4.320 -0.127 0.000 0.218 200 A C 2.367 179.854 177.584 -0.160 0.000 1.181 200 A CA 1.682 53.599 52.037 -0.200 0.000 0.627 200 A CB -0.716 18.224 19.000 -0.100 0.000 0.818 200 A HN 0.474 nan 8.150 nan 0.000 0.445 201 M N -0.914 118.624 119.600 -0.103 0.000 2.213 201 M HA -0.051 4.352 4.480 -0.127 0.000 0.263 201 M C 1.740 177.990 176.300 -0.083 0.000 1.062 201 M CA 1.227 56.493 55.300 -0.056 0.000 1.105 201 M CB -0.348 32.275 32.600 0.039 0.000 1.385 201 M HN 0.352 nan 8.290 nan 0.000 0.417 202 L N -1.302 119.836 121.223 -0.142 0.000 2.529 202 L HA 0.111 4.375 4.340 -0.127 0.000 0.223 202 L C 2.036 178.801 176.870 -0.176 0.000 1.113 202 L CA 0.178 54.923 54.840 -0.158 0.000 0.861 202 L CB -0.195 41.729 42.059 -0.225 0.000 1.012 202 L HN 0.212 nan 8.230 nan 0.000 0.461 203 A N -1.189 121.502 122.820 -0.215 0.000 2.340 203 A HA 0.438 4.682 4.320 -0.127 0.000 0.213 203 A C 1.543 178.995 177.584 -0.219 0.000 1.299 203 A CA 0.566 52.459 52.037 -0.239 0.000 0.994 203 A CB 0.357 19.149 19.000 -0.347 0.000 1.132 203 A HN 0.300 nan 8.150 nan 0.000 0.519 204 G N -0.106 108.569 108.800 -0.208 0.000 2.249 204 G HA2 -0.233 3.651 3.960 -0.127 0.000 0.273 204 G HA3 -0.233 3.651 3.960 -0.127 0.000 0.273 204 G C -0.127 174.644 174.900 -0.215 0.000 1.036 204 G CA 0.949 45.931 45.100 -0.198 0.000 0.824 204 G HN 0.985 nan 8.290 nan 0.000 0.504 205 E N -1.034 119.010 120.200 -0.261 0.000 2.363 205 E HA 0.549 4.823 4.350 -0.127 0.000 0.281 205 E C -0.332 176.046 176.600 -0.370 0.000 0.953 205 E CA -1.049 55.182 56.400 -0.281 0.000 0.778 205 E CB 1.114 30.635 29.700 -0.298 0.000 1.220 205 E HN 0.188 nan 8.360 nan 0.000 0.431 206 L N 4.858 125.868 121.223 -0.354 0.000 2.334 206 L HA 0.383 4.647 4.340 -0.127 0.000 0.277 206 L C -1.357 175.165 176.870 -0.581 0.000 1.075 206 L CA -1.603 52.947 54.840 -0.482 0.000 0.804 206 L CB 1.066 42.875 42.059 -0.418 0.000 1.174 206 L HN 0.592 nan 8.230 nan 0.000 0.438 207 P HA -0.062 nan 4.420 nan 0.000 0.222 207 P C -0.859 176.184 177.300 -0.429 0.000 1.153 207 P CA 1.025 63.562 63.100 -0.938 0.000 0.798 207 P CB 0.178 30.939 31.700 -1.564 0.000 0.796 208 W N -2.671 118.572 121.300 -0.096 0.000 3.146 208 W HA 0.412 4.995 4.660 -0.127 0.000 0.319 208 W C 0.034 176.517 176.519 -0.060 0.000 1.258 208 W CA -0.835 56.496 57.345 -0.023 0.000 1.189 208 W CB -0.511 28.997 29.460 0.080 0.000 1.412 208 W HN -0.447 nan 8.180 nan 0.000 0.567 209 D N 0.503 121.055 120.400 0.254 0.000 2.149 209 D HA -0.069 4.495 4.640 -0.127 0.000 0.201 209 D C 0.293 176.693 176.300 0.166 0.000 0.972 209 D CA 1.728 55.810 54.000 0.136 0.000 0.835 209 D CB 0.363 41.217 40.800 0.090 0.000 0.966 209 D HN 0.527 nan 8.370 nan 0.000 0.476 210 Q N -1.561 118.365 119.800 0.210 0.000 2.594 210 Q HA 0.323 4.587 4.340 -0.127 0.000 0.278 210 Q C -3.022 172.830 176.000 -0.246 0.000 0.961 210 Q CA -1.520 54.322 55.803 0.066 0.000 0.844 210 Q CB 1.913 30.638 28.738 -0.022 0.000 1.475 210 Q HN -0.217 nan 8.270 nan 0.000 0.389 211 P HA 0.160 nan 4.420 nan 0.000 0.219 211 P C -0.854 175.945 177.300 -0.835 0.000 1.832 211 P CA 0.045 62.323 63.100 -1.370 0.000 1.014 211 P CB 0.299 31.141 31.700 -1.429 0.000 1.939 212 S N 0.418 115.897 115.700 -0.368 0.000 2.638 212 S HA 0.213 4.607 4.470 -0.127 0.000 0.298 212 S C 1.048 175.674 174.600 0.042 0.000 1.111 212 S CA -0.551 57.569 58.200 -0.133 0.000 1.027 212 S CB 1.303 64.450 63.200 -0.088 0.000 1.064 212 S HN 0.220 nan 8.310 nan 0.000 0.525 213 D N 1.489 121.916 120.400 0.044 0.000 2.310 213 D HA -0.072 4.492 4.640 -0.127 0.000 0.212 213 D C 1.557 177.882 176.300 0.043 0.000 0.965 213 D CA 0.913 54.949 54.000 0.061 0.000 0.879 213 D CB 0.078 40.894 40.800 0.026 0.000 0.921 213 D HN 0.563 nan 8.370 nan 0.000 0.510 214 S N -1.073 114.645 115.700 0.029 0.000 2.575 214 S HA 0.010 4.403 4.470 -0.127 0.000 0.215 214 S C 0.995 175.622 174.600 0.045 0.000 0.966 214 S CA -0.575 57.641 58.200 0.028 0.000 0.911 214 S CB -0.195 63.014 63.200 0.014 0.000 0.780 214 S HN 0.176 nan 8.310 nan 0.000 0.514 215 C N 2.769 122.108 119.300 0.064 0.000 2.246 215 C HA 0.479 4.863 4.460 -0.127 0.000 0.329 215 C C 1.792 176.860 174.990 0.130 0.000 1.221 215 C CA -0.457 58.619 59.018 0.097 0.000 1.697 215 C CB 0.208 28.006 27.740 0.096 0.000 2.312 215 C HN 0.633 nan 8.230 nan 0.000 0.509 216 Q N 2.964 122.834 119.800 0.116 0.000 2.135 216 Q HA -0.163 4.101 4.340 -0.127 0.000 0.204 216 Q C 1.700 177.802 176.000 0.171 0.000 0.981 216 Q CA 2.288 58.160 55.803 0.115 0.000 0.856 216 Q CB 0.034 28.828 28.738 0.093 0.000 0.902 216 Q HN 0.883 nan 8.270 nan 0.000 0.425 217 E N -1.259 119.084 120.200 0.238 0.000 2.110 217 E HA -0.160 4.114 4.350 -0.127 0.000 0.193 217 E C 1.469 178.382 176.600 0.523 0.000 0.988 217 E CA 1.118 57.736 56.400 0.364 0.000 0.804 217 E CB -0.400 29.532 29.700 0.387 0.000 0.745 217 E HN 0.463 nan 8.360 nan 0.000 0.458 218 Y N 0.773 121.201 120.300 0.214 0.000 2.263 218 Y HA -0.105 4.369 4.550 -0.126 0.000 0.292 218 Y C 2.156 178.087 175.900 0.052 0.000 1.130 218 Y CA 1.222 59.280 58.100 -0.070 0.000 1.179 218 Y CB -0.259 37.908 38.460 -0.490 0.000 0.998 218 Y HN -0.061 nan 8.280 nan 0.000 0.532 219 S N 0.230 115.920 115.700 -0.017 0.000 2.368 219 S HA -0.181 4.213 4.470 -0.127 0.000 0.225 219 S C 1.528 176.099 174.600 -0.047 0.000 1.030 219 S CA 1.430 59.572 58.200 -0.097 0.000 0.999 219 S CB -0.363 62.828 63.200 -0.016 0.000 0.844 219 S HN 0.505 nan 8.310 nan 0.000 0.459 220 D N 0.542 120.989 120.400 0.079 0.000 2.123 220 D HA -0.122 4.442 4.640 -0.127 0.000 0.196 220 D C 1.440 177.802 176.300 0.103 0.000 0.992 220 D CA 0.726 54.785 54.000 0.099 0.000 0.833 220 D CB -0.334 40.569 40.800 0.171 0.000 0.954 220 D HN 0.563 nan 8.370 nan 0.000 0.455 221 W N 1.858 123.162 121.300 0.006 0.000 2.358 221 W HA -0.164 4.420 4.660 -0.126 0.000 0.303 221 W C 1.571 177.955 176.519 -0.224 0.000 1.208 221 W CA 0.903 58.185 57.345 -0.105 0.000 1.274 221 W CB -0.005 29.557 29.460 0.171 0.000 1.138 221 W HN -0.037 nan 8.180 nan 0.000 0.515 222 K N 0.370 120.556 120.400 -0.356 0.000 2.280 222 K HA -0.167 4.076 4.320 -0.127 0.000 0.202 222 K C 1.458 177.850 176.600 -0.348 0.000 1.047 222 K CA 1.390 57.398 56.287 -0.465 0.000 0.942 222 K CB -0.234 32.001 32.500 -0.441 0.000 0.739 222 K HN 0.268 nan 8.250 nan 0.000 0.457 223 E N 0.553 120.604 120.200 -0.248 0.000 2.465 223 E HA 0.014 4.288 4.350 -0.127 0.000 0.191 223 E C -0.487 176.002 176.600 -0.184 0.000 1.053 223 E CA -0.033 56.265 56.400 -0.170 0.000 0.869 223 E CB 0.301 29.949 29.700 -0.088 0.000 0.977 223 E HN 0.103 nan 8.360 nan 0.000 0.483 224 K N 0.444 120.660 120.400 -0.306 0.000 3.129 224 K HA -0.206 4.038 4.320 -0.127 0.000 0.273 224 K C -0.586 175.913 176.600 -0.169 0.000 1.123 224 K CA 0.636 56.743 56.287 -0.299 0.000 0.800 224 K CB -1.646 30.706 32.500 -0.247 0.000 1.238 224 K HN 0.160 nan 8.250 nan 0.000 0.492 225 K N 1.632 121.923 120.400 -0.180 0.000 2.737 225 K HA 0.022 4.266 4.320 -0.127 0.000 0.251 225 K C 1.329 177.703 176.600 -0.377 0.000 1.280 225 K CA 0.521 56.593 56.287 -0.358 0.000 1.219 225 K CB -0.148 32.113 32.500 -0.399 0.000 1.587 225 K HN 0.289 nan 8.250 nan 0.000 0.279 226 T N -2.540 111.938 114.554 -0.128 0.000 3.160 226 T HA -0.110 4.163 4.350 -0.127 0.000 0.257 226 T C 1.443 176.227 174.700 0.141 0.000 1.147 226 T CA 0.252 62.406 62.100 0.091 0.000 1.064 226 T CB -0.456 68.501 68.868 0.148 0.000 0.949 226 T HN 0.530 nan 8.240 nan 0.000 0.526 227 Y N 0.518 120.919 120.300 0.169 0.000 2.546 227 Y HA 0.549 5.023 4.550 -0.127 0.000 0.287 227 Y C 0.521 176.500 175.900 0.131 0.000 1.158 227 Y CA -1.252 56.922 58.100 0.123 0.000 1.307 227 Y CB -0.721 37.786 38.460 0.078 0.000 1.036 227 Y HN 0.156 nan 8.280 nan 0.000 0.532 228 L N 1.112 122.289 121.223 -0.076 0.000 2.387 228 L HA 0.315 4.579 4.340 -0.127 0.000 0.266 228 L C -0.044 176.850 176.870 0.040 0.000 1.059 228 L CA -1.023 53.830 54.840 0.021 0.000 0.801 228 L CB 0.506 42.541 42.059 -0.040 0.000 1.223 228 L HN 0.048 nan 8.230 nan 0.000 0.456 229 N N 1.762 120.428 118.700 -0.057 0.000 2.503 229 N HA 0.170 4.834 4.740 -0.127 0.000 0.267 229 N C -1.724 173.513 175.510 -0.455 0.000 1.214 229 N CA -1.401 51.518 53.050 -0.218 0.000 0.959 229 N CB 0.807 39.190 38.487 -0.174 0.000 1.142 229 N HN 0.377 nan 8.380 nan 0.000 0.455 230 P HA 0.034 nan 4.420 nan 0.000 0.240 230 P C 0.676 177.606 177.300 -0.616 0.000 1.190 230 P CA 0.582 63.235 63.100 -0.746 0.000 0.781 230 P CB 0.091 31.240 31.700 -0.919 0.000 0.931 231 W N 1.754 122.974 121.300 -0.133 0.000 2.325 231 W HA -0.072 4.512 4.660 -0.127 0.000 0.299 231 W C 2.424 178.909 176.519 -0.057 0.000 1.215 231 W CA 0.791 58.080 57.345 -0.094 0.000 1.244 231 W CB -1.139 28.328 29.460 0.011 0.000 1.140 231 W HN -0.046 nan 8.180 nan 0.000 0.523 232 K N 1.366 121.834 120.400 0.113 0.000 2.281 232 K HA -0.174 4.070 4.320 -0.127 0.000 0.203 232 K C 1.505 178.117 176.600 0.020 0.000 1.046 232 K CA 1.208 57.546 56.287 0.084 0.000 0.938 232 K CB -0.153 32.393 32.500 0.077 0.000 0.737 232 K HN 0.140 nan 8.250 nan 0.000 0.458 233 K N 0.095 120.468 120.400 -0.044 0.000 2.426 233 K HA 0.123 4.367 4.320 -0.127 0.000 0.193 233 K C 0.169 176.725 176.600 -0.072 0.000 1.028 233 K CA 0.193 56.438 56.287 -0.070 0.000 1.047 233 K CB 0.365 32.791 32.500 -0.123 0.000 0.821 233 K HN 0.143 nan 8.250 nan 0.000 0.513 234 I N 1.501 122.037 120.570 -0.057 0.000 2.359 234 I HA 0.061 4.155 4.170 -0.127 0.000 0.294 234 I C 0.035 176.122 176.117 -0.051 0.000 0.987 234 I CA -0.931 60.320 61.300 -0.081 0.000 1.225 234 I CB 1.280 39.224 38.000 -0.094 0.000 1.366 234 I HN -0.024 nan 8.210 nan 0.000 0.466 235 D N 3.277 123.628 120.400 -0.082 0.000 2.419 235 D HA -0.053 4.511 4.640 -0.127 0.000 0.236 235 D C 1.411 177.683 176.300 -0.046 0.000 1.165 235 D CA 0.401 54.373 54.000 -0.046 0.000 0.882 235 D CB 1.067 41.846 40.800 -0.035 0.000 1.201 235 D HN 0.613 nan 8.370 nan 0.000 0.443 236 S N 2.321 118.024 115.700 0.006 0.000 2.387 236 S HA -0.275 4.119 4.470 -0.127 0.000 0.230 236 S C 1.990 176.601 174.600 0.019 0.000 1.035 236 S CA 1.103 59.320 58.200 0.030 0.000 1.014 236 S CB -0.690 62.538 63.200 0.046 0.000 0.836 236 S HN 0.557 nan 8.310 nan 0.000 0.466 237 A N 3.515 126.347 122.820 0.019 0.000 1.845 237 A HA 0.053 4.297 4.320 -0.127 0.000 0.215 237 A C 0.495 178.025 177.584 -0.089 0.000 1.195 237 A CA 1.529 53.608 52.037 0.071 0.000 0.616 237 A CB -1.757 17.390 19.000 0.244 0.000 0.832 237 A HN 0.610 nan 8.150 nan 0.000 0.443 238 P HA -0.109 nan 4.420 nan 0.000 0.218 238 P C 1.607 178.647 177.300 -0.433 0.000 1.149 238 P CA 0.845 63.354 63.100 -0.985 0.000 0.817 238 P CB -0.149 30.591 31.700 -1.599 0.000 0.785 239 L N 0.377 121.463 121.223 -0.228 0.000 2.083 239 L HA -0.063 4.201 4.340 -0.127 0.000 0.209 239 L C 2.462 179.371 176.870 0.065 0.000 1.083 239 L CA 1.888 56.693 54.840 -0.059 0.000 0.752 239 L CB -1.533 40.553 42.059 0.044 0.000 0.899 239 L HN -0.097 nan 8.230 nan 0.000 0.433 240 A N -0.911 121.968 122.820 0.098 0.000 1.972 240 A HA -0.180 4.063 4.320 -0.127 0.000 0.219 240 A C 2.197 179.867 177.584 0.142 0.000 1.169 240 A CA 1.763 53.900 52.037 0.166 0.000 0.635 240 A CB -0.864 18.202 19.000 0.110 0.000 0.810 240 A HN 0.474 nan 8.150 nan 0.000 0.446 241 L N -0.345 120.923 121.223 0.074 0.000 2.056 241 L HA -0.025 4.239 4.340 -0.127 0.000 0.207 241 L C 2.171 179.070 176.870 0.048 0.000 1.078 241 L CA 1.572 56.464 54.840 0.087 0.000 0.749 241 L CB -0.525 41.595 42.059 0.102 0.000 0.901 241 L HN 0.371 nan 8.230 nan 0.000 0.433 242 L N -1.080 120.120 121.223 -0.038 0.000 2.131 242 L HA -0.217 4.047 4.340 -0.127 0.000 0.210 242 L C 2.584 179.505 176.870 0.085 0.000 1.092 242 L CA 0.879 55.676 54.840 -0.071 0.000 0.759 242 L CB -0.878 41.070 42.059 -0.185 0.000 0.903 242 L HN 0.411 nan 8.230 nan 0.000 0.435 243 H N 0.428 119.601 119.070 0.172 0.000 2.456 243 H HA -0.104 4.376 4.556 -0.127 0.000 0.296 243 H C 2.031 177.419 175.328 0.100 0.000 1.079 243 H CA 1.193 57.327 56.048 0.142 0.000 1.322 243 H CB 0.260 30.004 29.762 -0.030 0.000 1.388 243 H HN 0.371 nan 8.280 nan 0.000 0.538 244 K N -0.248 120.272 120.400 0.201 0.000 2.262 244 K HA 0.077 4.321 4.320 -0.127 0.000 0.200 244 K C 2.117 178.809 176.600 0.153 0.000 1.049 244 K CA 0.310 56.688 56.287 0.152 0.000 0.979 244 K CB 0.612 33.188 32.500 0.127 0.000 0.773 244 K HN 0.161 nan 8.250 nan 0.000 0.474 245 I N 0.971 121.619 120.570 0.131 0.000 2.339 245 I HA -0.134 3.960 4.170 -0.127 0.000 0.245 245 I C 1.015 177.178 176.117 0.076 0.000 1.096 245 I CA 0.791 62.155 61.300 0.108 0.000 1.408 245 I CB 0.110 38.144 38.000 0.056 0.000 1.092 245 I HN -0.000 nan 8.210 nan 0.000 0.423 246 L N 2.387 123.606 121.223 -0.007 0.000 2.727 246 L HA 0.177 4.441 4.340 -0.127 0.000 0.237 246 L C -0.526 176.608 176.870 0.439 0.000 1.370 246 L CA -0.295 54.441 54.840 -0.174 0.000 1.248 246 L CB -0.422 41.417 42.059 -0.365 0.000 1.556 246 L HN -0.038 nan 8.230 nan 0.000 0.420 247 V N 0.512 120.713 119.914 0.479 0.000 2.407 247 V HA 0.045 4.089 4.120 -0.127 0.000 0.278 247 V C 1.347 177.757 176.094 0.526 0.000 1.037 247 V CA -0.281 62.272 62.300 0.421 0.000 0.900 247 V CB 1.845 33.820 31.823 0.253 0.000 0.983 247 V HN 0.536 nan 8.190 nan 0.000 0.459 248 E N 4.293 124.743 120.200 0.415 0.000 2.070 248 E HA -0.225 4.049 4.350 -0.127 0.000 0.197 248 E C 1.137 177.825 176.600 0.146 0.000 1.004 248 E CA 1.088 57.667 56.400 0.297 0.000 0.805 248 E CB 0.067 29.896 29.700 0.215 0.000 0.744 248 E HN 0.722 nan 8.360 nan 0.000 0.451 249 N N 1.047 119.822 118.700 0.126 0.000 2.405 249 N HA -0.001 4.663 4.740 -0.127 0.000 0.260 249 N C -1.849 173.725 175.510 0.106 0.000 1.152 249 N CA -1.621 51.480 53.050 0.085 0.000 0.948 249 N CB 1.304 39.832 38.487 0.068 0.000 1.111 249 N HN 0.023 nan 8.380 nan 0.000 0.485 250 P HA -0.078 nan 4.420 nan 0.000 0.222 250 P C 0.641 177.994 177.300 0.089 0.000 1.147 250 P CA 0.931 64.095 63.100 0.106 0.000 0.790 250 P CB 0.332 32.088 31.700 0.093 0.000 0.780 251 S N -0.305 115.439 115.700 0.073 0.000 2.489 251 S HA 0.098 4.492 4.470 -0.127 0.000 0.228 251 S C 1.995 176.621 174.600 0.044 0.000 0.995 251 S CA 0.933 59.159 58.200 0.043 0.000 0.934 251 S CB -0.401 62.824 63.200 0.043 0.000 0.771 251 S HN 0.227 nan 8.310 nan 0.000 0.522 252 A N 1.011 123.870 122.820 0.065 0.000 2.169 252 A HA 0.264 4.508 4.320 -0.127 0.000 0.210 252 A C 1.058 178.695 177.584 0.087 0.000 1.168 252 A CA -0.238 51.838 52.037 0.065 0.000 0.813 252 A CB -0.059 18.978 19.000 0.062 0.000 0.861 252 A HN 0.338 nan 8.150 nan 0.000 0.481 253 R N 0.447 121.018 120.500 0.117 0.000 2.640 253 R HA 0.216 4.480 4.340 -0.127 0.000 0.270 253 R C -0.039 176.333 176.300 0.120 0.000 1.024 253 R CA -0.150 56.042 56.100 0.154 0.000 1.085 253 R CB 0.143 30.567 30.300 0.207 0.000 0.963 253 R HN 0.442 nan 8.270 nan 0.000 0.426 254 I N 3.419 124.064 120.570 0.126 0.000 2.752 254 I HA -0.055 4.039 4.170 -0.127 0.000 0.287 254 I C 0.431 176.607 176.117 0.099 0.000 1.188 254 I CA 0.500 61.861 61.300 0.102 0.000 1.427 254 I CB 0.783 38.849 38.000 0.109 0.000 1.365 254 I HN 0.822 nan 8.210 nan 0.000 0.585 255 T N 4.209 118.806 114.554 0.073 0.000 2.912 255 T HA 0.369 4.643 4.350 -0.127 0.000 0.280 255 T C 1.350 176.084 174.700 0.058 0.000 0.989 255 T CA -0.694 61.446 62.100 0.067 0.000 0.995 255 T CB 1.369 70.264 68.868 0.046 0.000 1.077 255 T HN 0.535 nan 8.240 nan 0.000 0.531 256 I N 0.832 121.438 120.570 0.061 0.000 2.226 256 I HA -0.043 4.050 4.170 -0.127 0.000 0.245 256 I C -0.718 175.385 176.117 -0.022 0.000 1.100 256 I CA 0.877 62.190 61.300 0.021 0.000 1.374 256 I CB -1.344 36.677 38.000 0.035 0.000 1.057 256 I HN 0.503 nan 8.210 nan 0.000 0.413 257 P HA -0.154 nan 4.420 nan 0.000 0.216 257 P C 0.969 178.257 177.300 -0.021 0.000 1.150 257 P CA 1.485 64.581 63.100 -0.006 0.000 0.837 257 P CB -0.017 31.693 31.700 0.016 0.000 0.786 258 D N -1.277 119.120 120.400 -0.004 0.000 2.194 258 D HA -0.015 4.549 4.640 -0.127 0.000 0.204 258 D C 1.968 178.260 176.300 -0.013 0.000 0.964 258 D CA 0.669 54.672 54.000 0.006 0.000 0.846 258 D CB -0.504 40.314 40.800 0.030 0.000 0.962 258 D HN 0.178 nan 8.370 nan 0.000 0.490 259 I N 0.927 121.472 120.570 -0.040 0.000 2.286 259 I HA -0.243 3.851 4.170 -0.127 0.000 0.248 259 I C 2.017 177.921 176.117 -0.355 0.000 1.115 259 I CA 1.102 62.350 61.300 -0.085 0.000 1.392 259 I CB -0.086 37.889 38.000 -0.043 0.000 1.065 259 I HN -0.092 nan 8.210 nan 0.000 0.418 260 K N 0.787 120.947 120.400 -0.399 0.000 2.442 260 K HA -0.123 4.120 4.320 -0.127 0.000 0.198 260 K C 1.471 178.018 176.600 -0.089 0.000 1.042 260 K CA 0.875 56.896 56.287 -0.443 0.000 0.958 260 K CB 0.008 32.391 32.500 -0.196 0.000 0.766 260 K HN 0.361 nan 8.250 nan 0.000 0.474 261 K N 0.676 121.057 120.400 -0.032 0.000 2.358 261 K HA 0.019 4.262 4.320 -0.127 0.000 0.197 261 K C -0.108 176.550 176.600 0.097 0.000 1.025 261 K CA -0.132 56.184 56.287 0.049 0.000 1.104 261 K CB 0.310 32.832 32.500 0.036 0.000 0.855 261 K HN 0.111 nan 8.250 nan 0.000 0.531 262 D N 1.181 121.656 120.400 0.125 0.000 2.414 262 D HA -0.036 4.528 4.640 -0.127 0.000 0.242 262 D C 1.225 177.668 176.300 0.239 0.000 1.129 262 D CA 0.001 54.118 54.000 0.194 0.000 0.885 262 D CB 0.989 41.941 40.800 0.252 0.000 1.198 262 D HN -0.046 nan 8.370 nan 0.000 0.437 263 R N 2.786 123.411 120.500 0.209 0.000 2.080 263 R HA -0.177 4.087 4.340 -0.127 0.000 0.236 263 R C 1.739 178.182 176.300 0.239 0.000 1.137 263 R CA 1.632 57.847 56.100 0.191 0.000 0.943 263 R CB -0.416 29.981 30.300 0.161 0.000 0.846 263 R HN 0.797 nan 8.270 nan 0.000 0.431 264 W N 0.283 121.657 121.300 0.123 0.000 2.363 264 W HA -0.233 4.350 4.660 -0.127 0.000 0.296 264 W C 1.832 178.448 176.519 0.162 0.000 1.212 264 W CA 1.537 58.944 57.345 0.103 0.000 1.260 264 W CB -0.593 28.901 29.460 0.058 0.000 1.131 264 W HN 0.197 nan 8.180 nan 0.000 0.530 265 Y N 1.319 121.702 120.300 0.139 0.000 2.256 265 Y HA -0.261 4.213 4.550 -0.128 0.000 0.288 265 Y C 1.879 177.796 175.900 0.030 0.000 1.155 265 Y CA 2.313 60.460 58.100 0.079 0.000 1.203 265 Y CB -0.460 38.159 38.460 0.265 0.000 0.980 265 Y HN -0.065 nan 8.280 nan 0.000 0.530 266 N N 0.322 119.097 118.700 0.125 0.000 2.230 266 N HA 0.002 4.666 4.740 -0.127 0.000 0.202 266 N C -0.262 175.222 175.510 -0.043 0.000 1.119 266 N CA 0.100 53.173 53.050 0.039 0.000 0.851 266 N CB 0.190 38.740 38.487 0.104 0.000 0.990 266 N HN 0.236 nan 8.380 nan 0.000 0.497 267 K N 2.467 122.795 120.400 -0.120 0.000 2.339 267 K HA 0.203 4.446 4.320 -0.127 0.000 0.286 267 K C -2.571 173.944 176.600 -0.142 0.000 1.050 267 K CA -1.459 54.761 56.287 -0.111 0.000 0.956 267 K CB 0.780 33.218 32.500 -0.104 0.000 0.990 267 K HN -0.171 nan 8.250 nan 0.000 0.475 268 P HA 0.123 nan 4.420 nan 0.000 0.276 268 P C -1.095 176.160 177.300 -0.075 0.000 1.243 268 P CA 0.038 63.094 63.100 -0.074 0.000 0.768 268 P CB 0.578 32.253 31.700 -0.042 0.000 0.856 269 L N 3.237 124.405 121.223 -0.092 0.000 2.401 269 L HA 0.644 4.908 4.340 -0.127 0.000 0.266 269 L C 0.041 176.874 176.870 -0.063 0.000 0.991 269 L CA -0.749 54.047 54.840 -0.073 0.000 0.818 269 L CB 2.594 44.592 42.059 -0.102 0.000 1.321 269 L HN 0.251 nan 8.230 nan 0.000 0.413 270 K N 1.758 122.133 120.400 -0.041 0.000 2.523 270 K HA 0.394 4.638 4.320 -0.127 0.000 0.257 270 K C -1.365 175.218 176.600 -0.028 0.000 0.932 270 K CA -0.833 55.430 56.287 -0.039 0.000 0.812 270 K CB 2.278 34.760 32.500 -0.031 0.000 1.326 270 K HN 0.422 nan 8.250 nan 0.000 0.433 271 K N 1.552 121.933 120.400 -0.032 0.000 2.339 271 K HA 0.431 4.675 4.320 -0.127 0.000 0.286 271 K C -0.155 176.435 176.600 -0.017 0.000 1.050 271 K CA -0.098 56.175 56.287 -0.023 0.000 0.956 271 K CB 1.305 33.788 32.500 -0.028 0.000 0.990 271 K HN 0.797 nan 8.250 nan 0.000 0.475 272 G N 0.000 108.793 108.800 -0.011 0.000 5.446 272 G HA2 0.000 3.884 3.960 -0.127 0.000 0.244 272 G HA3 0.000 3.884 3.960 -0.127 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925