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 1o9j_1_D DATA FIRST_RESID 7 DATA SEQUENCE DLPAPLTNIK IQHTKLFINN EWHESVSGKT FPVFNPATEE KICEVEEADK DATA SEQUENCE EDVDKAVKAA REAFQMGSPW RTMDASERGQ LIYKLADLIE RDRLLLATLE DATA SEQUENCE SINAGKVFAS AYLMDLDYCI KALRYCAGWA DKIQGRTIPV DGEFFSYTRH DATA SEQUENCE EPIGVCGLIF PWNAPMILLA CKIGPALCCG NTVIVKPAEQ TPLTALHVAS DATA SEQUENCE LIKEAGFPPG VVNIVPGYGP TAGAAISSHM DVDKVAFTGS TEVGKMIQEA DATA SEQUENCE AAKSNLKRVT LELGAKNPCI VFADADLDSA VEFAHQGVFT NQGQSCIAAS DATA SEQUENCE KLFVEEAIYD EFVQRSVERA KKYVFGNPLT PGVNHGPQIN KAQHNKIMEL DATA SEQUENCE IESGKKEGAK LECGGGPWGN KGYFIQPTVF SNVTDDMRIA KEEIFGPVQQ DATA SEQUENCE IMKFKSLDEV IKRANNTYYG LVAGVFTKDL DKAVTVSSAL QAGTVWVNCY DATA SEQUENCE LAASAQSPAG GFKMSGHGRE MGEYGIHEYT EVKTVTMKIS EKNS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.319 176.300 0.031 0.000 2.045 7 D CA 0.000 54.029 54.000 0.048 0.000 0.868 7 D CB 0.000 40.823 40.800 0.038 0.000 0.688 8 L N 3.558 124.752 121.223 -0.048 0.000 2.377 8 L HA 0.522 4.872 4.340 0.015 0.000 0.270 8 L C -2.407 174.359 176.870 -0.173 0.000 0.991 8 L CA -0.941 53.788 54.840 -0.185 0.000 0.851 8 L CB 1.126 43.134 42.059 -0.085 0.000 1.218 8 L HN 0.207 nan 8.230 nan 0.000 0.420 9 P HA 0.362 nan 4.420 nan 0.000 0.272 9 P C -1.005 176.267 177.300 -0.047 0.000 1.254 9 P CA -0.475 62.545 63.100 -0.134 0.000 0.795 9 P CB 0.455 32.075 31.700 -0.134 0.000 1.022 10 A N 0.987 123.765 122.820 -0.071 0.000 2.331 10 A HA 0.518 4.847 4.320 0.015 0.000 0.283 10 A C -2.136 175.290 177.584 -0.263 0.000 1.142 10 A CA -1.293 50.656 52.037 -0.146 0.000 0.812 10 A CB -1.020 17.909 19.000 -0.119 0.000 1.074 10 A HN 0.390 nan 8.150 nan 0.000 0.497 11 P HA 0.103 nan 4.420 nan 0.000 0.269 11 P C -0.523 176.596 177.300 -0.301 0.000 1.211 11 P CA 0.057 62.718 63.100 -0.730 0.000 0.781 11 P CB 0.278 31.375 31.700 -1.005 0.000 0.877 12 L N 1.278 122.394 121.223 -0.178 0.000 2.410 12 L HA 0.061 4.410 4.340 0.015 0.000 0.273 12 L C 1.990 178.800 176.870 -0.101 0.000 1.152 12 L CA 0.220 55.004 54.840 -0.094 0.000 0.855 12 L CB 0.376 42.412 42.059 -0.038 0.000 1.129 12 L HN 0.517 nan 8.230 nan 0.000 0.463 13 T N 1.122 115.627 114.554 -0.081 0.000 2.894 13 T HA -0.053 4.306 4.350 0.015 0.000 0.258 13 T C 0.861 175.528 174.700 -0.055 0.000 1.043 13 T CA 1.001 63.056 62.100 -0.075 0.000 1.141 13 T CB -0.075 68.753 68.868 -0.066 0.000 0.873 13 T HN 0.795 nan 8.240 nan 0.000 0.449 14 N N 0.802 119.476 118.700 -0.043 0.000 2.735 14 N HA 0.310 5.059 4.740 0.015 0.000 0.312 14 N C -0.397 175.095 175.510 -0.031 0.000 1.843 14 N CA -0.545 52.484 53.050 -0.035 0.000 0.945 14 N CB -0.093 38.375 38.487 -0.031 0.000 1.299 14 N HN 0.411 nan 8.380 nan 0.000 0.489 15 I N 0.607 121.159 120.570 -0.030 0.000 2.813 15 I HA 0.066 4.245 4.170 0.015 0.000 0.287 15 I C -0.337 175.764 176.117 -0.028 0.000 1.196 15 I CA 0.109 61.395 61.300 -0.023 0.000 1.421 15 I CB 0.506 38.496 38.000 -0.017 0.000 1.365 15 I HN 0.347 nan 8.210 nan 0.000 0.591 16 K N 6.458 126.840 120.400 -0.031 0.000 2.318 16 K HA 0.493 4.822 4.320 0.015 0.000 0.249 16 K C -1.198 175.370 176.600 -0.054 0.000 0.942 16 K CA -0.725 55.535 56.287 -0.046 0.000 0.808 16 K CB 2.024 34.491 32.500 -0.054 0.000 1.189 16 K HN 0.335 nan 8.250 nan 0.000 0.428 17 I N 2.631 123.160 120.570 -0.068 0.000 2.416 17 I HA 0.031 4.210 4.170 0.015 0.000 0.288 17 I C 1.173 177.200 176.117 -0.149 0.000 1.051 17 I CA 0.590 61.842 61.300 -0.082 0.000 1.375 17 I CB 1.017 38.970 38.000 -0.077 0.000 1.407 17 I HN 0.658 nan 8.210 nan 0.000 0.516 18 Q N 3.746 123.407 119.800 -0.231 0.000 2.471 18 Q HA 0.149 4.498 4.340 0.015 0.000 0.241 18 Q C -0.275 175.349 176.000 -0.626 0.000 0.886 18 Q CA 0.427 55.949 55.803 -0.468 0.000 0.953 18 Q CB 0.620 28.961 28.738 -0.661 0.000 1.108 18 Q HN 0.546 nan 8.270 nan 0.000 0.575 19 H N 0.479 119.417 119.070 -0.219 0.000 2.638 19 H HA 0.208 4.775 4.556 0.018 0.000 0.303 19 H C 0.376 175.566 175.328 -0.231 0.000 1.034 19 H CA 0.285 56.101 56.048 -0.387 0.000 1.225 19 H CB 1.256 30.822 29.762 -0.326 0.000 1.394 19 H HN 0.189 nan 8.280 nan 0.000 0.477 20 T N -0.511 113.951 114.554 -0.153 0.000 3.016 20 T HA 0.217 4.576 4.350 0.015 0.000 0.271 20 T C 0.632 175.350 174.700 0.029 0.000 0.968 20 T CA -0.315 61.747 62.100 -0.064 0.000 0.891 20 T CB 0.960 69.763 68.868 -0.109 0.000 1.149 20 T HN 0.188 nan 8.240 nan 0.000 0.524 21 K N 1.301 121.755 120.400 0.090 0.000 2.090 21 K HA 0.579 4.908 4.320 0.015 0.000 0.250 21 K C -0.090 176.818 176.600 0.513 0.000 1.004 21 K CA -0.760 55.701 56.287 0.290 0.000 0.919 21 K CB 1.067 33.766 32.500 0.332 0.000 1.045 21 K HN 0.187 nan 8.250 nan 0.000 0.471 22 L N 1.693 123.164 121.223 0.413 0.000 2.483 22 L HA 0.103 4.452 4.340 0.015 0.000 0.276 22 L C -0.000 177.112 176.870 0.403 0.000 1.213 22 L CA 0.078 55.136 54.840 0.363 0.000 0.843 22 L CB -0.140 42.060 42.059 0.236 0.000 1.107 22 L HN 0.473 nan 8.230 nan 0.000 0.487 23 F N 4.593 124.578 119.950 0.058 0.000 2.325 23 F HA 0.559 5.098 4.527 0.019 0.000 0.369 23 F C -0.375 175.334 175.800 -0.152 0.000 1.095 23 F CA -0.426 57.421 58.000 -0.254 0.000 1.082 23 F CB 0.447 39.174 39.000 -0.455 0.000 1.289 23 F HN 0.163 nan 8.300 nan 0.000 0.462 24 I N 5.370 125.677 120.570 -0.438 0.000 2.499 24 I HA 0.222 4.402 4.170 0.015 0.000 0.288 24 I C 0.249 176.146 176.117 -0.367 0.000 1.048 24 I CA -0.842 60.255 61.300 -0.339 0.000 1.062 24 I CB 1.811 39.618 38.000 -0.321 0.000 1.238 24 I HN 0.614 nan 8.210 nan 0.000 0.426 25 N N 4.667 123.148 118.700 -0.365 0.000 2.735 25 N HA -0.225 4.524 4.740 0.015 0.000 0.248 25 N C -0.003 175.277 175.510 -0.384 0.000 1.083 25 N CA 0.581 53.465 53.050 -0.276 0.000 0.703 25 N CB -0.392 38.015 38.487 -0.132 0.000 1.005 25 N HN 0.872 nan 8.380 nan 0.000 0.550 26 N N -1.083 117.166 118.700 -0.752 0.000 2.828 26 N HA -0.163 4.586 4.740 0.015 0.000 0.248 26 N C -1.050 174.021 175.510 -0.732 0.000 1.044 26 N CA 1.818 54.402 53.050 -0.776 0.000 0.851 26 N CB -0.525 37.828 38.487 -0.225 0.000 1.136 26 N HN 0.611 nan 8.380 nan 0.000 0.572 27 E N -1.190 118.544 120.200 -0.777 0.000 2.339 27 E HA 0.450 4.810 4.350 0.015 0.000 0.262 27 E C -0.290 175.911 176.600 -0.666 0.000 0.934 27 E CA -0.492 55.566 56.400 -0.569 0.000 0.802 27 E CB 0.608 30.087 29.700 -0.367 0.000 1.275 27 E HN 0.144 nan 8.360 nan 0.000 0.427 28 W N 1.117 122.275 121.300 -0.237 0.000 2.376 28 W HA 0.302 4.970 4.660 0.013 0.000 0.312 28 W C 0.439 176.820 176.519 -0.231 0.000 1.060 28 W CA -0.432 56.864 57.345 -0.083 0.000 1.221 28 W CB 0.890 30.370 29.460 0.033 0.000 1.281 28 W HN 0.195 nan 8.180 nan 0.000 0.456 29 H N 1.469 120.687 119.070 0.246 0.000 2.569 29 H HA 0.235 4.799 4.556 0.014 0.000 0.357 29 H C -0.680 174.739 175.328 0.151 0.000 1.153 29 H CA -0.964 55.170 56.048 0.143 0.000 1.193 29 H CB 2.259 32.061 29.762 0.066 0.000 1.602 29 H HN 0.418 nan 8.280 nan 0.000 0.523 30 E N 1.432 121.768 120.200 0.227 0.000 2.349 30 E HA 0.155 4.514 4.350 0.015 0.000 0.265 30 E C -0.252 176.441 176.600 0.156 0.000 1.064 30 E CA -0.712 55.785 56.400 0.162 0.000 0.886 30 E CB 0.824 30.590 29.700 0.111 0.000 1.036 30 E HN 0.660 nan 8.360 nan 0.000 0.413 31 S N 1.970 117.749 115.700 0.133 0.000 2.558 31 S HA -0.051 4.428 4.470 0.015 0.000 0.287 31 S C 1.311 175.964 174.600 0.089 0.000 1.321 31 S CA -0.588 57.680 58.200 0.113 0.000 1.048 31 S CB 1.203 64.475 63.200 0.121 0.000 0.844 31 S HN 0.456 nan 8.310 nan 0.000 0.512 32 V N 2.472 122.428 119.914 0.069 0.000 2.332 32 V HA -0.204 3.925 4.120 0.015 0.000 0.248 32 V C 2.887 179.013 176.094 0.053 0.000 1.055 32 V CA 2.329 64.662 62.300 0.054 0.000 1.038 32 V CB -1.536 30.310 31.823 0.038 0.000 0.651 32 V HN 1.109 nan 8.190 nan 0.000 0.450 33 S N -0.125 115.609 115.700 0.057 0.000 2.453 33 S HA 0.123 4.602 4.470 0.015 0.000 0.231 33 S C 1.797 176.430 174.600 0.055 0.000 1.005 33 S CA 1.151 59.382 58.200 0.052 0.000 0.949 33 S CB 0.237 63.469 63.200 0.053 0.000 0.774 33 S HN 1.264 nan 8.310 nan 0.000 0.510 34 G N 0.792 109.632 108.800 0.066 0.000 2.176 34 G HA2 -0.250 3.719 3.960 0.015 0.000 0.253 34 G HA3 -0.250 3.719 3.960 0.015 0.000 0.253 34 G C 0.008 174.950 174.900 0.070 0.000 0.979 34 G CA 0.225 45.363 45.100 0.063 0.000 0.641 34 G HN 0.605 nan 8.290 nan 0.000 0.530 35 K N 1.308 121.759 120.400 0.085 0.000 2.237 35 K HA 0.536 4.866 4.320 0.015 0.000 0.270 35 K C 0.829 177.510 176.600 0.136 0.000 1.015 35 K CA 0.640 56.989 56.287 0.103 0.000 0.949 35 K CB 0.708 33.274 32.500 0.111 0.000 0.976 35 K HN 0.394 nan 8.250 nan 0.000 0.472 36 T N -1.068 113.568 114.554 0.137 0.000 2.926 36 T HA 0.700 5.059 4.350 0.015 0.000 0.289 36 T C -0.690 174.162 174.700 0.253 0.000 1.054 36 T CA -0.969 61.215 62.100 0.140 0.000 1.015 36 T CB 0.801 69.684 68.868 0.025 0.000 1.167 36 T HN 0.480 nan 8.240 nan 0.000 0.526 37 F N -1.019 118.990 119.950 0.098 0.000 2.588 37 F HA 0.863 5.397 4.527 0.012 0.000 0.310 37 F C -3.210 172.616 175.800 0.044 0.000 1.082 37 F CA -2.885 55.200 58.000 0.142 0.000 0.929 37 F CB 1.372 40.561 39.000 0.315 0.000 1.254 37 F HN 0.423 nan 8.300 nan 0.000 0.455 38 P HA 0.429 nan 4.420 nan 0.000 0.284 38 P C -1.315 175.877 177.300 -0.180 0.000 1.258 38 P CA -0.534 62.462 63.100 -0.173 0.000 0.824 38 P CB 2.407 33.970 31.700 -0.228 0.000 1.038 39 V N 2.692 122.359 119.914 -0.413 0.000 2.577 39 V HA 0.406 4.535 4.120 0.015 0.000 0.303 39 V C -0.453 175.430 176.094 -0.351 0.000 1.042 39 V CA -0.307 61.860 62.300 -0.222 0.000 0.872 39 V CB 1.027 32.750 31.823 -0.166 0.000 0.998 39 V HN 0.374 nan 8.190 nan 0.000 0.423 40 F N 2.496 122.476 119.950 0.050 0.000 2.480 40 F HA 0.478 5.014 4.527 0.014 0.000 0.329 40 F C 0.629 176.454 175.800 0.042 0.000 1.091 40 F CA -0.639 57.391 58.000 0.050 0.000 0.972 40 F CB 1.448 40.497 39.000 0.081 0.000 1.150 40 F HN 0.398 nan 8.300 nan 0.000 0.467 41 N N 4.685 123.508 118.700 0.204 0.000 2.420 41 N HA 0.133 4.882 4.740 0.015 0.000 0.262 41 N C -1.734 173.836 175.510 0.099 0.000 1.144 41 N CA -1.955 51.168 53.050 0.121 0.000 0.952 41 N CB 1.117 39.649 38.487 0.075 0.000 1.081 41 N HN 0.233 nan 8.380 nan 0.000 0.480 42 P HA -0.028 nan 4.420 nan 0.000 0.233 42 P C 0.512 177.669 177.300 -0.239 0.000 1.167 42 P CA 0.580 63.690 63.100 0.017 0.000 0.770 42 P CB 0.335 32.074 31.700 0.066 0.000 0.837 43 A N 0.177 122.914 122.820 -0.138 0.000 2.081 43 A HA 0.018 4.347 4.320 0.015 0.000 0.214 43 A C 2.006 179.590 177.584 0.001 0.000 1.158 43 A CA 1.767 53.743 52.037 -0.100 0.000 0.724 43 A CB -1.052 18.015 19.000 0.112 0.000 0.826 43 A HN 0.358 nan 8.150 nan 0.000 0.463 44 T N -5.265 109.263 114.554 -0.043 0.000 2.959 44 T HA 0.275 4.634 4.350 0.015 0.000 0.254 44 T C 0.540 175.192 174.700 -0.080 0.000 1.003 44 T CA 0.823 62.909 62.100 -0.023 0.000 0.950 44 T CB 0.017 68.900 68.868 0.024 0.000 1.090 44 T HN 0.492 nan 8.240 nan 0.000 0.503 45 E N 0.320 120.445 120.200 -0.125 0.000 4.028 45 E HA -0.158 4.201 4.350 0.015 0.000 0.343 45 E C -0.364 176.329 176.600 0.155 0.000 0.700 45 E CA 0.957 57.310 56.400 -0.078 0.000 1.288 45 E CB -1.546 28.050 29.700 -0.174 0.000 1.677 45 E HN 0.725 nan 8.360 nan 0.000 0.424 46 E N 1.424 121.723 120.200 0.164 0.000 2.349 46 E HA 0.250 4.609 4.350 0.015 0.000 0.265 46 E C 0.012 176.760 176.600 0.247 0.000 1.064 46 E CA -0.450 56.068 56.400 0.196 0.000 0.886 46 E CB 0.953 30.706 29.700 0.088 0.000 1.036 46 E HN -0.001 nan 8.360 nan 0.000 0.413 47 K N 2.645 123.118 120.400 0.122 0.000 2.383 47 K HA 0.064 4.393 4.320 0.015 0.000 0.286 47 K C 0.658 177.179 176.600 -0.131 0.000 1.051 47 K CA -0.069 56.100 56.287 -0.198 0.000 0.974 47 K CB 0.383 32.724 32.500 -0.264 0.000 0.968 47 K HN 0.493 nan 8.250 nan 0.000 0.475 48 I N 3.228 123.704 120.570 -0.158 0.000 2.193 48 I HA -0.189 3.990 4.170 0.015 0.000 0.240 48 I C 0.940 176.978 176.117 -0.131 0.000 1.084 48 I CA 0.749 61.986 61.300 -0.105 0.000 1.365 48 I CB -0.019 37.934 38.000 -0.079 0.000 1.064 48 I HN 0.797 nan 8.210 nan 0.000 0.410 49 C N -2.326 116.860 119.300 -0.190 0.000 3.233 49 C HA 0.463 4.932 4.460 0.015 0.000 0.358 49 C C -1.326 173.522 174.990 -0.237 0.000 1.461 49 C CA -1.141 57.769 59.018 -0.181 0.000 1.180 49 C CB 1.317 28.969 27.740 -0.148 0.000 1.604 49 C HN 0.170 nan 8.230 nan 0.000 0.437 50 E N 0.337 120.413 120.200 -0.207 0.000 2.195 50 E HA 0.696 5.055 4.350 0.015 0.000 0.271 50 E C -1.192 175.243 176.600 -0.274 0.000 0.923 50 E CA -0.412 55.844 56.400 -0.240 0.000 0.790 50 E CB 2.425 32.040 29.700 -0.141 0.000 1.155 50 E HN 0.562 nan 8.360 nan 0.000 0.402 51 V N 2.406 122.049 119.914 -0.452 0.000 2.715 51 V HA 0.113 4.242 4.120 0.015 0.000 0.310 51 V C -0.073 175.876 176.094 -0.242 0.000 1.054 51 V CA -0.905 61.154 62.300 -0.402 0.000 0.928 51 V CB 2.063 33.524 31.823 -0.603 0.000 1.007 51 V HN 0.548 nan 8.190 nan 0.000 0.437 52 E N 2.935 123.114 120.200 -0.036 0.000 2.529 52 E HA -0.016 4.343 4.350 0.015 0.000 0.259 52 E C -0.035 176.706 176.600 0.235 0.000 0.966 52 E CA 0.399 56.859 56.400 0.100 0.000 0.937 52 E CB 0.441 30.225 29.700 0.139 0.000 0.923 52 E HN 0.585 nan 8.360 nan 0.000 0.468 53 E N 1.529 121.919 120.200 0.317 0.000 2.081 53 E HA 0.365 4.724 4.350 0.015 0.000 0.281 53 E C -0.935 175.813 176.600 0.246 0.000 0.986 53 E CA -0.566 56.095 56.400 0.436 0.000 0.796 53 E CB 0.816 30.799 29.700 0.472 0.000 1.085 53 E HN 0.493 nan 8.360 nan 0.000 0.398 54 A N 4.528 127.473 122.820 0.208 0.000 2.388 54 A HA 0.223 4.552 4.320 0.015 0.000 0.257 54 A C -0.065 177.577 177.584 0.098 0.000 1.095 54 A CA -0.245 51.869 52.037 0.129 0.000 0.791 54 A CB 0.761 19.824 19.000 0.106 0.000 1.029 54 A HN 0.758 nan 8.150 nan 0.000 0.489 55 D N -0.153 120.292 120.400 0.075 0.000 2.758 55 D HA 0.263 4.913 4.640 0.015 0.000 0.262 55 D C 1.123 177.450 176.300 0.046 0.000 1.113 55 D CA -0.393 53.640 54.000 0.056 0.000 1.114 55 D CB 1.367 42.197 40.800 0.050 0.000 1.363 55 D HN 0.359 nan 8.370 nan 0.000 0.617 56 K N 0.761 121.183 120.400 0.037 0.000 2.063 56 K HA -0.122 4.207 4.320 0.015 0.000 0.208 56 K C 1.529 178.154 176.600 0.042 0.000 1.048 56 K CA 1.950 58.260 56.287 0.038 0.000 0.928 56 K CB -0.166 32.346 32.500 0.019 0.000 0.713 56 K HN 0.313 nan 8.250 nan 0.000 0.442 57 E N 0.163 120.382 120.200 0.031 0.000 2.150 57 E HA -0.147 4.212 4.350 0.015 0.000 0.193 57 E C 1.417 178.028 176.600 0.019 0.000 0.985 57 E CA 1.317 57.732 56.400 0.025 0.000 0.814 57 E CB 0.015 29.728 29.700 0.020 0.000 0.752 57 E HN 0.474 nan 8.360 nan 0.000 0.466 58 D N -0.009 120.403 120.400 0.021 0.000 2.149 58 D HA -0.104 4.545 4.640 0.015 0.000 0.201 58 D C 2.069 178.365 176.300 -0.006 0.000 0.972 58 D CA 0.723 54.723 54.000 0.000 0.000 0.835 58 D CB 0.062 40.877 40.800 0.024 0.000 0.966 58 D HN 0.070 nan 8.370 nan 0.000 0.476 59 V N 2.235 122.164 119.914 0.024 0.000 2.332 59 V HA -0.235 3.894 4.120 0.015 0.000 0.248 59 V C 1.967 178.078 176.094 0.028 0.000 1.055 59 V CA 1.772 64.088 62.300 0.028 0.000 1.038 59 V CB -0.457 31.408 31.823 0.071 0.000 0.651 59 V HN 0.036 nan 8.190 nan 0.000 0.450 60 D N -0.015 120.437 120.400 0.086 0.000 2.123 60 D HA -0.176 4.473 4.640 0.015 0.000 0.196 60 D C 2.252 178.565 176.300 0.020 0.000 0.992 60 D CA 1.315 55.392 54.000 0.128 0.000 0.833 60 D CB -0.230 40.639 40.800 0.114 0.000 0.954 60 D HN 0.421 nan 8.370 nan 0.000 0.455 61 K N 0.357 120.741 120.400 -0.027 0.000 2.057 61 K HA -0.039 4.290 4.320 0.015 0.000 0.207 61 K C 2.082 178.616 176.600 -0.110 0.000 1.049 61 K CA 1.154 57.391 56.287 -0.084 0.000 0.931 61 K CB -0.054 32.358 32.500 -0.148 0.000 0.714 61 K HN 0.037 nan 8.250 nan 0.000 0.440 62 A N 0.641 123.397 122.820 -0.107 0.000 1.969 62 A HA -0.082 4.247 4.320 0.015 0.000 0.218 62 A C 2.254 179.770 177.584 -0.114 0.000 1.169 62 A CA 1.136 53.105 52.037 -0.113 0.000 0.635 62 A CB -0.343 18.604 19.000 -0.088 0.000 0.810 62 A HN 0.070 nan 8.150 nan 0.000 0.445 63 V N -0.288 119.542 119.914 -0.140 0.000 2.453 63 V HA -0.189 3.940 4.120 0.015 0.000 0.247 63 V C 2.432 178.459 176.094 -0.112 0.000 1.048 63 V CA 2.227 64.407 62.300 -0.200 0.000 1.049 63 V CB -0.575 30.963 31.823 -0.473 0.000 0.672 63 V HN 0.471 nan 8.190 nan 0.000 0.457 64 K N 0.660 121.020 120.400 -0.066 0.000 2.063 64 K HA -0.109 4.220 4.320 0.015 0.000 0.208 64 K C 2.231 178.816 176.600 -0.026 0.000 1.048 64 K CA 1.635 57.906 56.287 -0.025 0.000 0.928 64 K CB -0.588 31.904 32.500 -0.014 0.000 0.713 64 K HN 0.464 nan 8.250 nan 0.000 0.442 65 A N 0.569 123.358 122.820 -0.052 0.000 1.930 65 A HA -0.044 4.285 4.320 0.015 0.000 0.217 65 A C 2.279 179.843 177.584 -0.033 0.000 1.175 65 A CA 1.755 53.762 52.037 -0.051 0.000 0.627 65 A CB -0.745 18.200 19.000 -0.091 0.000 0.815 65 A HN 0.323 nan 8.150 nan 0.000 0.443 66 A N -0.351 122.443 122.820 -0.043 0.000 1.969 66 A HA -0.066 4.263 4.320 0.015 0.000 0.218 66 A C 2.147 179.759 177.584 0.046 0.000 1.169 66 A CA 1.886 53.910 52.037 -0.021 0.000 0.635 66 A CB -0.364 18.601 19.000 -0.060 0.000 0.810 66 A HN 0.447 nan 8.150 nan 0.000 0.445 67 R N 0.264 120.787 120.500 0.038 0.000 2.073 67 R HA -0.088 4.261 4.340 0.015 0.000 0.229 67 R C 1.900 178.285 176.300 0.143 0.000 1.120 67 R CA 1.928 58.088 56.100 0.100 0.000 0.967 67 R CB -0.531 29.803 30.300 0.056 0.000 0.862 67 R HN 0.417 nan 8.270 nan 0.000 0.436 68 E N 0.091 120.342 120.200 0.085 0.000 2.110 68 E HA -0.025 4.334 4.350 0.015 0.000 0.193 68 E C 1.678 178.337 176.600 0.099 0.000 0.988 68 E CA 1.626 58.071 56.400 0.075 0.000 0.804 68 E CB -0.378 29.346 29.700 0.039 0.000 0.745 68 E HN 0.399 nan 8.360 nan 0.000 0.458 69 A N -0.588 122.299 122.820 0.111 0.000 1.969 69 A HA -0.113 4.216 4.320 0.015 0.000 0.218 69 A C 1.971 179.713 177.584 0.264 0.000 1.169 69 A CA 1.115 53.237 52.037 0.141 0.000 0.635 69 A CB -0.681 18.364 19.000 0.075 0.000 0.810 69 A HN 0.398 nan 8.150 nan 0.000 0.445 70 F N 0.269 120.290 119.950 0.117 0.000 2.789 70 F HA 0.162 4.698 4.527 0.014 0.000 0.300 70 F C 1.108 176.970 175.800 0.103 0.000 1.132 70 F CA 0.023 58.113 58.000 0.150 0.000 1.404 70 F CB 0.068 39.141 39.000 0.123 0.000 1.114 70 F HN 0.123 nan 8.300 nan 0.000 0.584 71 Q N 1.370 121.207 119.800 0.062 0.000 2.364 71 Q HA 0.059 4.409 4.340 0.015 0.000 0.267 71 Q C 0.223 176.163 176.000 -0.100 0.000 0.999 71 Q CA 0.143 55.936 55.803 -0.017 0.000 0.886 71 Q CB 0.936 29.694 28.738 0.034 0.000 1.243 71 Q HN 0.236 nan 8.270 nan 0.000 0.415 72 M N 0.913 120.444 119.600 -0.114 0.000 2.261 72 M HA -0.041 4.448 4.480 0.015 0.000 0.350 72 M C 1.154 177.416 176.300 -0.063 0.000 1.343 72 M CA 1.409 56.642 55.300 -0.112 0.000 1.003 72 M CB -0.095 32.456 32.600 -0.082 0.000 1.848 72 M HN 0.993 nan 8.290 nan 0.000 0.456 73 G N 1.530 110.293 108.800 -0.062 0.000 2.176 73 G HA2 -0.243 3.726 3.960 0.015 0.000 0.253 73 G HA3 -0.243 3.726 3.960 0.015 0.000 0.253 73 G C 0.202 175.094 174.900 -0.013 0.000 0.979 73 G CA 0.323 45.403 45.100 -0.032 0.000 0.641 73 G HN 0.911 nan 8.290 nan 0.000 0.530 74 S N 0.325 116.020 115.700 -0.007 0.000 2.614 74 S HA 0.595 5.074 4.470 0.015 0.000 0.265 74 S C -0.670 173.964 174.600 0.057 0.000 1.303 74 S CA -0.370 57.852 58.200 0.037 0.000 1.000 74 S CB 1.990 65.230 63.200 0.068 0.000 0.935 74 S HN -0.004 nan 8.310 nan 0.000 0.551 75 P HA -0.076 nan 4.420 nan 0.000 0.218 75 P C 1.185 178.587 177.300 0.170 0.000 1.148 75 P CA 1.016 64.178 63.100 0.103 0.000 0.822 75 P CB -0.082 31.682 31.700 0.107 0.000 0.784 76 W N 0.327 121.632 121.300 0.008 0.000 2.436 76 W HA -0.083 4.576 4.660 -0.002 0.000 0.284 76 W C 1.488 178.009 176.519 0.003 0.000 1.225 76 W CA 0.510 57.871 57.345 0.027 0.000 1.271 76 W CB 0.026 29.536 29.460 0.084 0.000 1.114 76 W HN -0.140 nan 8.180 nan 0.000 0.559 77 R N -0.303 120.179 120.500 -0.031 0.000 2.127 77 R HA -0.046 4.303 4.340 0.015 0.000 0.217 77 R C 2.123 178.327 176.300 -0.159 0.000 1.074 77 R CA 1.929 57.921 56.100 -0.181 0.000 0.991 77 R CB -1.272 28.907 30.300 -0.201 0.000 0.895 77 R HN 0.251 nan 8.270 nan 0.000 0.450 78 T N -1.553 112.943 114.554 -0.097 0.000 3.057 78 T HA 0.134 4.493 4.350 0.015 0.000 0.254 78 T C 1.243 175.894 174.700 -0.082 0.000 1.094 78 T CA -0.233 61.820 62.100 -0.078 0.000 1.088 78 T CB -0.093 68.749 68.868 -0.043 0.000 0.934 78 T HN 0.162 nan 8.240 nan 0.000 0.497 79 M N 1.602 121.144 119.600 -0.096 0.000 2.243 79 M HA 0.380 4.869 4.480 0.015 0.000 0.341 79 M C -0.998 175.223 176.300 -0.132 0.000 1.130 79 M CA -0.511 54.733 55.300 -0.092 0.000 1.162 79 M CB 0.233 32.792 32.600 -0.068 0.000 1.497 79 M HN -0.244 nan 8.290 nan 0.000 0.456 80 D N 2.340 122.681 120.400 -0.099 0.000 2.472 80 D HA 0.107 4.756 4.640 0.015 0.000 0.237 80 D C 1.062 177.285 176.300 -0.127 0.000 1.141 80 D CA 0.666 54.608 54.000 -0.096 0.000 0.875 80 D CB 1.069 41.828 40.800 -0.068 0.000 1.192 80 D HN 0.815 nan 8.370 nan 0.000 0.450 81 A N 2.364 125.114 122.820 -0.116 0.000 1.892 81 A HA -0.245 4.084 4.320 0.015 0.000 0.218 81 A C 2.131 179.660 177.584 -0.091 0.000 1.188 81 A CA 2.443 54.409 52.037 -0.119 0.000 0.631 81 A CB -0.811 18.145 19.000 -0.074 0.000 0.822 81 A HN 0.621 nan 8.150 nan 0.000 0.447 82 S N -0.353 115.307 115.700 -0.067 0.000 2.420 82 S HA -0.230 4.249 4.470 0.015 0.000 0.237 82 S C 1.611 176.177 174.600 -0.056 0.000 1.023 82 S CA 1.666 59.833 58.200 -0.055 0.000 0.991 82 S CB -0.413 62.755 63.200 -0.053 0.000 0.792 82 S HN 0.690 nan 8.310 nan 0.000 0.488 83 E N 0.927 121.085 120.200 -0.071 0.000 2.112 83 E HA 0.045 4.404 4.350 0.015 0.000 0.190 83 E C 2.526 179.088 176.600 -0.063 0.000 0.979 83 E CA 0.461 56.823 56.400 -0.064 0.000 0.814 83 E CB -0.038 29.624 29.700 -0.064 0.000 0.762 83 E HN 0.505 nan 8.360 nan 0.000 0.460 84 R N 0.054 120.482 120.500 -0.120 0.000 2.096 84 R HA -0.146 4.203 4.340 0.015 0.000 0.240 84 R C 2.447 178.768 176.300 0.035 0.000 1.139 84 R CA 1.317 57.356 56.100 -0.102 0.000 0.952 84 R CB -0.627 29.486 30.300 -0.312 0.000 0.854 84 R HN 0.212 nan 8.270 nan 0.000 0.436 85 G N 0.847 109.654 108.800 0.013 0.000 2.446 85 G HA2 -0.308 3.661 3.960 0.015 0.000 0.217 85 G HA3 -0.308 3.661 3.960 0.015 0.000 0.217 85 G C 1.289 176.241 174.900 0.086 0.000 1.168 85 G CA 0.564 45.699 45.100 0.060 0.000 0.771 85 G HN 0.363 nan 8.290 nan 0.000 0.551 86 Q N -0.361 119.457 119.800 0.031 0.000 2.124 86 Q HA 0.049 4.398 4.340 0.015 0.000 0.202 86 Q C 2.715 178.750 176.000 0.059 0.000 0.977 86 Q CA 0.795 56.620 55.803 0.035 0.000 0.850 86 Q CB -0.225 28.502 28.738 -0.017 0.000 0.901 86 Q HN 0.449 nan 8.270 nan 0.000 0.429 87 L N 0.117 121.327 121.223 -0.023 0.000 2.083 87 L HA -0.191 4.158 4.340 0.015 0.000 0.209 87 L C 2.205 179.087 176.870 0.020 0.000 1.083 87 L CA 0.924 55.665 54.840 -0.164 0.000 0.752 87 L CB -0.296 41.442 42.059 -0.536 0.000 0.899 87 L HN 0.260 nan 8.230 nan 0.000 0.433 88 I N -1.815 118.857 120.570 0.170 0.000 2.353 88 I HA -0.313 3.866 4.170 0.015 0.000 0.248 88 I C 2.371 178.604 176.117 0.194 0.000 1.119 88 I CA 1.253 62.725 61.300 0.286 0.000 1.417 88 I CB -0.324 37.833 38.000 0.262 0.000 1.078 88 I HN 0.119 nan 8.210 nan 0.000 0.421 89 Y N 1.633 121.979 120.300 0.077 0.000 2.274 89 Y HA -0.295 4.277 4.550 0.037 0.000 0.290 89 Y C 2.544 178.476 175.900 0.053 0.000 1.145 89 Y CA 1.652 59.782 58.100 0.050 0.000 1.203 89 Y CB 0.078 38.550 38.460 0.020 0.000 0.984 89 Y HN -0.010 nan 8.280 nan 0.000 0.533 90 K N 0.143 120.676 120.400 0.221 0.000 2.116 90 K HA -0.122 4.207 4.320 0.015 0.000 0.203 90 K C 1.865 178.541 176.600 0.128 0.000 1.052 90 K CA 1.142 57.525 56.287 0.161 0.000 0.952 90 K CB -0.701 31.869 32.500 0.117 0.000 0.729 90 K HN 0.305 nan 8.250 nan 0.000 0.446 91 L N 0.742 122.065 121.223 0.167 0.000 2.042 91 L HA -0.073 4.276 4.340 0.015 0.000 0.210 91 L C 2.063 178.962 176.870 0.047 0.000 1.076 91 L CA 2.265 57.191 54.840 0.143 0.000 0.749 91 L CB -1.146 41.038 42.059 0.208 0.000 0.893 91 L HN 0.234 nan 8.230 nan 0.000 0.432 92 A N -0.686 122.127 122.820 -0.011 0.000 1.883 92 A HA -0.255 4.074 4.320 0.015 0.000 0.217 92 A C 2.011 179.555 177.584 -0.068 0.000 1.186 92 A CA 2.009 53.985 52.037 -0.101 0.000 0.624 92 A CB -0.944 17.887 19.000 -0.281 0.000 0.822 92 A HN 0.567 nan 8.150 nan 0.000 0.444 93 D N 0.103 120.489 120.400 -0.024 0.000 2.123 93 D HA -0.137 4.512 4.640 0.015 0.000 0.196 93 D C 1.928 178.251 176.300 0.038 0.000 0.992 93 D CA 1.307 55.323 54.000 0.027 0.000 0.833 93 D CB -0.380 40.472 40.800 0.087 0.000 0.954 93 D HN 0.502 nan 8.370 nan 0.000 0.455 94 L N 0.197 121.451 121.223 0.051 0.000 2.156 94 L HA -0.037 4.312 4.340 0.015 0.000 0.208 94 L C 2.506 179.413 176.870 0.062 0.000 1.095 94 L CA 0.468 55.346 54.840 0.063 0.000 0.770 94 L CB -0.190 41.911 42.059 0.070 0.000 0.914 94 L HN -0.021 nan 8.230 nan 0.000 0.439 95 I N -0.215 120.378 120.570 0.038 0.000 2.353 95 I HA -0.238 3.941 4.170 0.015 0.000 0.248 95 I C 2.628 178.746 176.117 0.001 0.000 1.119 95 I CA 1.083 62.400 61.300 0.028 0.000 1.417 95 I CB -0.100 37.902 38.000 0.003 0.000 1.078 95 I HN 0.309 nan 8.210 nan 0.000 0.421 96 E N 1.222 121.414 120.200 -0.014 0.000 2.077 96 E HA -0.275 4.084 4.350 0.015 0.000 0.193 96 E C 2.391 178.997 176.600 0.010 0.000 0.989 96 E CA 0.986 57.370 56.400 -0.027 0.000 0.800 96 E CB 0.010 29.693 29.700 -0.029 0.000 0.746 96 E HN 0.286 nan 8.360 nan 0.000 0.452 97 R N 0.401 120.923 120.500 0.036 0.000 2.096 97 R HA -0.124 4.225 4.340 0.015 0.000 0.235 97 R C 0.259 176.602 176.300 0.071 0.000 1.127 97 R CA 1.734 57.869 56.100 0.058 0.000 0.968 97 R CB 0.049 30.388 30.300 0.066 0.000 0.861 97 R HN 0.063 nan 8.270 nan 0.000 0.440 98 D N 0.025 120.470 120.400 0.075 0.000 2.561 98 D HA 0.042 4.691 4.640 0.015 0.000 0.232 98 D C 0.956 177.279 176.300 0.038 0.000 1.198 98 D CA 0.003 54.050 54.000 0.077 0.000 0.826 98 D CB 0.305 41.186 40.800 0.135 0.000 0.992 98 D HN 0.222 nan 8.370 nan 0.000 0.490 99 R N 0.301 120.825 120.500 0.040 0.000 2.092 99 R HA -0.089 4.260 4.340 0.015 0.000 0.231 99 R C 1.704 178.076 176.300 0.120 0.000 1.119 99 R CA 0.682 56.779 56.100 -0.005 0.000 0.970 99 R CB -0.028 30.201 30.300 -0.119 0.000 0.864 99 R HN 0.137 nan 8.270 nan 0.000 0.440 100 L N 1.136 122.502 121.223 0.239 0.000 2.056 100 L HA -0.099 4.251 4.340 0.015 0.000 0.207 100 L C 2.101 179.101 176.870 0.216 0.000 1.078 100 L CA 1.457 56.496 54.840 0.332 0.000 0.749 100 L CB -0.556 41.654 42.059 0.252 0.000 0.901 100 L HN 0.276 nan 8.230 nan 0.000 0.433 101 L N -1.396 119.882 121.223 0.091 0.000 1.994 101 L HA -0.218 4.131 4.340 0.015 0.000 0.208 101 L C 2.384 179.237 176.870 -0.028 0.000 1.071 101 L CA 1.572 56.413 54.840 0.001 0.000 0.745 101 L CB -0.234 41.765 42.059 -0.100 0.000 0.892 101 L HN 0.253 nan 8.230 nan 0.000 0.431 102 L N -0.570 120.612 121.223 -0.069 0.000 2.141 102 L HA -0.161 4.188 4.340 0.015 0.000 0.209 102 L C 2.654 179.547 176.870 0.037 0.000 1.094 102 L CA 1.052 55.852 54.840 -0.067 0.000 0.763 102 L CB -0.620 41.400 42.059 -0.065 0.000 0.908 102 L HN 0.365 nan 8.230 nan 0.000 0.437 103 A N -0.956 121.926 122.820 0.104 0.000 1.970 103 A HA -0.116 4.213 4.320 0.015 0.000 0.216 103 A C 2.312 180.082 177.584 0.310 0.000 1.170 103 A CA 1.715 53.843 52.037 0.153 0.000 0.645 103 A CB -0.627 18.453 19.000 0.133 0.000 0.816 103 A HN 0.338 nan 8.150 nan 0.000 0.447 104 T N 0.187 114.960 114.554 0.364 0.000 2.746 104 T HA -0.113 4.247 4.350 0.015 0.000 0.267 104 T C 1.759 176.558 174.700 0.165 0.000 1.039 104 T CA 1.509 63.782 62.100 0.288 0.000 1.142 104 T CB -0.253 68.692 68.868 0.128 0.000 0.866 104 T HN 0.240 nan 8.240 nan 0.000 0.444 105 L N 1.240 122.529 121.223 0.109 0.000 2.109 105 L HA 0.074 4.424 4.340 0.015 0.000 0.207 105 L C 2.383 179.311 176.870 0.096 0.000 1.086 105 L CA 1.584 56.468 54.840 0.074 0.000 0.760 105 L CB -0.696 41.384 42.059 0.034 0.000 0.910 105 L HN 0.083 nan 8.230 nan 0.000 0.437 106 E N -0.927 119.338 120.200 0.108 0.000 2.085 106 E HA -0.220 4.140 4.350 0.015 0.000 0.194 106 E C 2.309 178.989 176.600 0.134 0.000 0.994 106 E CA 1.394 57.862 56.400 0.115 0.000 0.801 106 E CB -0.261 29.498 29.700 0.098 0.000 0.743 106 E HN 0.448 nan 8.360 nan 0.000 0.453 107 S N 0.235 116.032 115.700 0.162 0.000 2.355 107 S HA -0.073 4.406 4.470 0.015 0.000 0.222 107 S C 2.095 176.777 174.600 0.138 0.000 1.031 107 S CA 0.659 58.966 58.200 0.179 0.000 0.993 107 S CB -0.101 63.264 63.200 0.275 0.000 0.859 107 S HN 0.154 nan 8.310 nan 0.000 0.453 108 I N 1.389 122.028 120.570 0.115 0.000 2.202 108 I HA -0.171 4.008 4.170 0.015 0.000 0.242 108 I C 2.462 178.631 176.117 0.087 0.000 1.091 108 I CA 1.393 62.744 61.300 0.085 0.000 1.368 108 I CB -0.430 37.605 38.000 0.059 0.000 1.058 108 I HN 0.437 nan 8.210 nan 0.000 0.410 109 N N 0.431 119.188 118.700 0.094 0.000 2.171 109 N HA -0.069 4.680 4.740 0.015 0.000 0.184 109 N C 1.564 177.147 175.510 0.121 0.000 1.021 109 N CA 1.028 54.138 53.050 0.100 0.000 0.854 109 N CB 0.110 38.658 38.487 0.101 0.000 0.994 109 N HN 0.278 nan 8.380 nan 0.000 0.426 110 A N -0.527 122.377 122.820 0.139 0.000 2.390 110 A HA 0.402 4.731 4.320 0.015 0.000 0.232 110 A C 1.150 178.823 177.584 0.149 0.000 1.233 110 A CA 0.506 52.648 52.037 0.175 0.000 0.907 110 A CB 0.101 19.231 19.000 0.217 0.000 0.967 110 A HN 0.364 nan 8.150 nan 0.000 0.512 111 G N 0.148 109.018 108.800 0.116 0.000 2.179 111 G HA2 -0.283 3.686 3.960 0.015 0.000 0.257 111 G HA3 -0.283 3.686 3.960 0.015 0.000 0.257 111 G C 0.125 175.094 174.900 0.113 0.000 1.010 111 G CA 0.701 45.857 45.100 0.093 0.000 0.736 111 G HN 0.573 nan 8.290 nan 0.000 0.513 112 K N 0.002 120.480 120.400 0.130 0.000 2.249 112 K HA 0.469 4.799 4.320 0.015 0.000 0.280 112 K C 1.006 177.695 176.600 0.148 0.000 1.033 112 K CA -0.710 55.651 56.287 0.123 0.000 0.946 112 K CB 1.491 34.056 32.500 0.109 0.000 1.005 112 K HN 0.044 nan 8.250 nan 0.000 0.469 113 V N 5.278 125.278 119.914 0.143 0.000 2.644 113 V HA -0.149 3.980 4.120 0.015 0.000 0.305 113 V C 1.311 177.510 176.094 0.174 0.000 1.053 113 V CA 0.454 62.858 62.300 0.172 0.000 1.186 113 V CB -0.188 31.731 31.823 0.160 0.000 0.895 113 V HN 0.740 nan 8.190 nan 0.000 0.490 114 F N 5.353 125.353 119.950 0.084 0.000 2.095 114 F HA -0.217 4.321 4.527 0.019 0.000 0.298 114 F C 2.111 177.970 175.800 0.098 0.000 1.104 114 F CA 2.148 60.196 58.000 0.080 0.000 1.232 114 F CB -0.327 38.703 39.000 0.050 0.000 0.987 114 F HN 0.550 nan 8.300 nan 0.000 0.475 115 A N -0.923 121.861 122.820 -0.059 0.000 1.902 115 A HA -0.191 4.138 4.320 0.015 0.000 0.217 115 A C 2.407 179.937 177.584 -0.090 0.000 1.181 115 A CA 1.933 53.898 52.037 -0.121 0.000 0.623 115 A CB -1.428 17.593 19.000 0.035 0.000 0.818 115 A HN 0.450 nan 8.150 nan 0.000 0.443 116 S N -0.749 114.937 115.700 -0.023 0.000 2.370 116 S HA -0.061 4.418 4.470 0.015 0.000 0.226 116 S C 2.203 176.779 174.600 -0.041 0.000 1.033 116 S CA 1.414 59.612 58.200 -0.003 0.000 1.011 116 S CB -0.375 62.849 63.200 0.041 0.000 0.852 116 S HN 0.791 nan 8.310 nan 0.000 0.457 117 A N -0.670 122.102 122.820 -0.079 0.000 1.929 117 A HA -0.020 4.309 4.320 0.015 0.000 0.216 117 A C 1.939 179.452 177.584 -0.117 0.000 1.176 117 A CA 1.329 53.322 52.037 -0.073 0.000 0.628 117 A CB -0.762 18.222 19.000 -0.027 0.000 0.816 117 A HN 0.696 nan 8.150 nan 0.000 0.444 118 Y N -0.032 120.036 120.300 -0.385 0.000 2.176 118 Y HA 0.037 4.602 4.550 0.026 0.000 0.291 118 Y C 1.903 177.698 175.900 -0.174 0.000 1.122 118 Y CA 1.697 59.594 58.100 -0.338 0.000 1.128 118 Y CB -0.082 38.037 38.460 -0.569 0.000 1.005 118 Y HN 0.170 nan 8.280 nan 0.000 0.509 119 L N -1.129 120.120 121.223 0.044 0.000 2.270 119 L HA -0.102 4.247 4.340 0.015 0.000 0.210 119 L C 1.704 178.565 176.870 -0.016 0.000 1.104 119 L CA 0.652 55.516 54.840 0.040 0.000 0.804 119 L CB -0.153 41.958 42.059 0.087 0.000 0.937 119 L HN 0.329 nan 8.230 nan 0.000 0.450 120 M N -0.915 118.672 119.600 -0.021 0.000 2.969 120 M HA 0.036 4.525 4.480 0.015 0.000 0.234 120 M C 1.546 177.849 176.300 0.005 0.000 1.409 120 M CA 1.255 56.554 55.300 -0.002 0.000 1.314 120 M CB -0.179 32.417 32.600 -0.007 0.000 1.130 120 M HN -0.102 nan 8.290 nan 0.000 0.558 121 D N 0.179 120.568 120.400 -0.020 0.000 2.087 121 D HA -0.152 4.497 4.640 0.015 0.000 0.192 121 D C 1.917 178.219 176.300 0.005 0.000 0.993 121 D CA 1.210 55.206 54.000 -0.006 0.000 0.828 121 D CB -0.196 40.595 40.800 -0.015 0.000 0.968 121 D HN 0.081 nan 8.370 nan 0.000 0.448 122 L N 0.667 121.854 121.223 -0.059 0.000 2.046 122 L HA -0.169 4.180 4.340 0.015 0.000 0.208 122 L C 1.934 178.747 176.870 -0.095 0.000 1.077 122 L CA 1.668 56.450 54.840 -0.097 0.000 0.747 122 L CB -0.943 40.999 42.059 -0.196 0.000 0.896 122 L HN 0.079 nan 8.230 nan 0.000 0.432 123 D N -1.208 119.131 120.400 -0.101 0.000 2.123 123 D HA -0.287 4.362 4.640 0.015 0.000 0.196 123 D C 2.141 178.434 176.300 -0.012 0.000 0.992 123 D CA 1.206 55.163 54.000 -0.072 0.000 0.833 123 D CB -0.063 40.704 40.800 -0.055 0.000 0.954 123 D HN 0.313 nan 8.370 nan 0.000 0.455 124 Y N -0.269 119.985 120.300 -0.076 0.000 2.373 124 Y HA -0.096 4.473 4.550 0.031 0.000 0.293 124 Y C 2.294 178.160 175.900 -0.057 0.000 1.129 124 Y CA 1.196 59.260 58.100 -0.059 0.000 1.226 124 Y CB -0.251 38.178 38.460 -0.052 0.000 1.000 124 Y HN 0.257 nan 8.280 nan 0.000 0.549 125 C N -0.200 119.138 119.300 0.062 0.000 2.486 125 C HA -0.061 4.408 4.460 0.015 0.000 0.279 125 C C 2.506 177.457 174.990 -0.065 0.000 1.302 125 C CA 0.884 59.908 59.018 0.009 0.000 1.720 125 C CB -1.366 26.383 27.740 0.014 0.000 2.030 125 C HN 0.598 nan 8.230 nan 0.000 0.490 126 I N 0.850 121.370 120.570 -0.083 0.000 2.315 126 I HA -0.151 4.029 4.170 0.015 0.000 0.248 126 I C 2.635 178.666 176.117 -0.144 0.000 1.117 126 I CA 1.573 62.805 61.300 -0.112 0.000 1.404 126 I CB -0.434 37.498 38.000 -0.113 0.000 1.071 126 I HN 0.367 nan 8.210 nan 0.000 0.419 127 K N 0.743 121.048 120.400 -0.159 0.000 2.155 127 K HA -0.031 4.298 4.320 0.015 0.000 0.203 127 K C 2.228 178.728 176.600 -0.167 0.000 1.052 127 K CA 1.190 57.373 56.287 -0.173 0.000 0.948 127 K CB -0.121 32.249 32.500 -0.217 0.000 0.728 127 K HN 0.277 nan 8.250 nan 0.000 0.448 128 A N 1.132 123.819 122.820 -0.222 0.000 1.929 128 A HA -0.074 4.255 4.320 0.015 0.000 0.216 128 A C 2.038 179.626 177.584 0.006 0.000 1.176 128 A CA 1.029 52.978 52.037 -0.147 0.000 0.628 128 A CB -0.450 18.451 19.000 -0.166 0.000 0.816 128 A HN 0.130 nan 8.150 nan 0.000 0.444 129 L N -1.136 120.066 121.223 -0.035 0.000 2.056 129 L HA -0.147 4.202 4.340 0.015 0.000 0.207 129 L C 2.872 179.734 176.870 -0.014 0.000 1.078 129 L CA 1.261 56.094 54.840 -0.011 0.000 0.749 129 L CB -0.404 41.629 42.059 -0.043 0.000 0.901 129 L HN 0.338 nan 8.230 nan 0.000 0.433 130 R N -1.238 119.202 120.500 -0.100 0.000 2.075 130 R HA -0.210 4.139 4.340 0.015 0.000 0.232 130 R C 2.294 178.632 176.300 0.064 0.000 1.126 130 R CA 1.670 57.682 56.100 -0.147 0.000 0.963 130 R CB -0.572 29.558 30.300 -0.283 0.000 0.858 130 R HN 0.226 nan 8.270 nan 0.000 0.435 131 Y N 0.987 121.275 120.300 -0.020 0.000 2.053 131 Y HA -0.388 4.138 4.550 -0.039 0.000 0.277 131 Y C 2.390 178.356 175.900 0.110 0.000 1.159 131 Y CA 1.565 59.683 58.100 0.029 0.000 1.125 131 Y CB -0.601 37.877 38.460 0.030 0.000 0.969 131 Y HN 0.058 nan 8.280 nan 0.000 0.492 132 C N 0.238 119.670 119.300 0.219 0.000 2.425 132 C HA -0.143 4.327 4.460 0.015 0.000 0.277 132 C C 3.059 178.132 174.990 0.138 0.000 1.280 132 C CA 1.051 60.195 59.018 0.210 0.000 1.744 132 C CB -1.872 25.987 27.740 0.199 0.000 1.989 132 C HN 0.753 nan 8.230 nan 0.000 0.491 133 A N 0.751 123.643 122.820 0.119 0.000 1.908 133 A HA -0.030 4.299 4.320 0.015 0.000 0.218 133 A C 2.392 180.024 177.584 0.081 0.000 1.181 133 A CA 2.174 54.297 52.037 0.143 0.000 0.627 133 A CB -1.180 17.966 19.000 0.243 0.000 0.818 133 A HN 0.572 nan 8.150 nan 0.000 0.445 134 G N -2.468 106.327 108.800 -0.008 0.000 2.443 134 G HA2 -0.202 3.767 3.960 0.015 0.000 0.219 134 G HA3 -0.202 3.767 3.960 0.015 0.000 0.219 134 G C 1.303 176.080 174.900 -0.205 0.000 1.131 134 G CA 0.651 45.664 45.100 -0.146 0.000 0.775 134 G HN 0.683 nan 8.290 nan 0.000 0.547 135 W N 0.702 121.911 121.300 -0.152 0.000 2.699 135 W HA 0.282 4.931 4.660 -0.019 0.000 0.249 135 W C 2.702 179.176 176.519 -0.074 0.000 1.280 135 W CA 0.223 57.495 57.345 -0.123 0.000 1.345 135 W CB 0.361 29.745 29.460 -0.126 0.000 1.128 135 W HN 0.256 nan 8.180 nan 0.000 0.642 136 A N 0.887 123.798 122.820 0.151 0.000 1.902 136 A HA -0.243 4.087 4.320 0.015 0.000 0.217 136 A C 1.519 179.131 177.584 0.046 0.000 1.181 136 A CA 2.077 54.162 52.037 0.081 0.000 0.623 136 A CB -0.803 18.220 19.000 0.039 0.000 0.818 136 A HN 0.335 nan 8.150 nan 0.000 0.443 137 D N -1.295 119.123 120.400 0.030 0.000 2.325 137 D HA 0.081 4.730 4.640 0.015 0.000 0.225 137 D C 0.837 177.167 176.300 0.050 0.000 1.096 137 D CA 0.361 54.370 54.000 0.016 0.000 0.844 137 D CB -0.018 40.772 40.800 -0.017 0.000 0.925 137 D HN 0.451 nan 8.370 nan 0.000 0.513 138 K N -0.151 120.323 120.400 0.123 0.000 2.402 138 K HA 0.305 4.634 4.320 0.015 0.000 0.204 138 K C 0.150 176.970 176.600 0.368 0.000 1.056 138 K CA -0.362 56.045 56.287 0.200 0.000 1.069 138 K CB 1.082 33.636 32.500 0.090 0.000 0.888 138 K HN 0.086 nan 8.250 nan 0.000 0.546 139 I N 2.811 123.528 120.570 0.245 0.000 2.505 139 I HA -0.041 4.138 4.170 0.015 0.000 0.287 139 I C -0.125 176.052 176.117 0.099 0.000 1.104 139 I CA 0.574 61.918 61.300 0.072 0.000 1.387 139 I CB 0.369 38.292 38.000 -0.127 0.000 1.404 139 I HN 0.068 nan 8.210 nan 0.000 0.528 140 Q N 4.340 124.233 119.800 0.156 0.000 2.397 140 Q HA 0.557 4.906 4.340 0.015 0.000 0.275 140 Q C 0.119 176.323 176.000 0.341 0.000 1.090 140 Q CA -0.780 55.142 55.803 0.199 0.000 0.809 140 Q CB 2.504 31.344 28.738 0.171 0.000 1.362 140 Q HN 0.736 nan 8.270 nan 0.000 0.431 141 G N 0.952 109.944 108.800 0.320 0.000 2.695 141 G HA2 0.582 4.551 3.960 0.015 0.000 0.213 141 G HA3 0.582 4.551 3.960 0.015 0.000 0.213 141 G C -0.508 174.499 174.900 0.178 0.000 1.406 141 G CA -0.316 44.955 45.100 0.284 0.000 1.049 141 G HN 0.298 nan 8.290 nan 0.000 0.573 142 R N -0.712 119.860 120.500 0.120 0.000 2.771 142 R HA 0.506 4.855 4.340 0.015 0.000 0.274 142 R C -0.877 175.495 176.300 0.120 0.000 0.987 142 R CA -0.567 55.599 56.100 0.109 0.000 0.908 142 R CB 1.340 31.692 30.300 0.086 0.000 1.213 142 R HN 0.738 nan 8.270 nan 0.000 0.468 143 T N -0.918 113.714 114.554 0.129 0.000 2.794 143 T HA 0.700 5.060 4.350 0.015 0.000 0.280 143 T C 0.449 175.230 174.700 0.135 0.000 0.987 143 T CA -0.668 61.533 62.100 0.169 0.000 0.993 143 T CB 0.825 69.843 68.868 0.250 0.000 0.939 143 T HN 0.393 nan 8.240 nan 0.000 0.449 144 I N 4.481 125.122 120.570 0.118 0.000 2.436 144 I HA 0.344 4.524 4.170 0.015 0.000 0.289 144 I C -2.069 174.113 176.117 0.108 0.000 1.010 144 I CA -2.797 58.553 61.300 0.083 0.000 1.098 144 I CB 2.646 40.664 38.000 0.031 0.000 1.266 144 I HN 0.484 nan 8.210 nan 0.000 0.434 145 P HA 0.086 nan 4.420 nan 0.000 0.230 145 P C -0.042 177.314 177.300 0.093 0.000 1.791 145 P CA -0.102 63.061 63.100 0.104 0.000 1.020 145 P CB -0.266 31.483 31.700 0.082 0.000 1.977 146 V N -0.874 119.103 119.914 0.105 0.000 3.096 146 V HA 0.230 4.359 4.120 0.015 0.000 0.306 146 V C 0.397 176.573 176.094 0.137 0.000 1.088 146 V CA -0.479 61.879 62.300 0.097 0.000 1.129 146 V CB 0.105 31.971 31.823 0.070 0.000 1.014 146 V HN 0.063 nan 8.190 nan 0.000 0.486 147 D N 1.850 122.323 120.400 0.122 0.000 2.443 147 D HA 0.508 5.157 4.640 0.015 0.000 0.239 147 D C 0.649 177.099 176.300 0.250 0.000 1.136 147 D CA 2.128 56.210 54.000 0.137 0.000 0.879 147 D CB 0.659 41.519 40.800 0.100 0.000 1.195 147 D HN 1.463 nan 8.370 nan 0.000 0.443 148 G N 2.013 110.909 108.800 0.160 0.000 2.710 148 G HA2 -0.183 3.786 3.960 0.015 0.000 0.668 148 G HA3 -0.183 3.786 3.960 0.015 0.000 0.668 148 G C -0.556 174.272 174.900 -0.120 0.000 1.320 148 G CA -0.828 44.311 45.100 0.065 0.000 0.860 148 G HN 0.503 nan 8.290 nan 0.000 0.538 149 E N 0.326 120.202 120.200 -0.541 0.000 1.979 149 E HA 0.465 4.825 4.350 0.015 0.000 0.285 149 E C -0.648 175.568 176.600 -0.641 0.000 1.188 149 E CA 0.189 56.315 56.400 -0.457 0.000 1.214 149 E CB 0.011 29.497 29.700 -0.358 0.000 1.210 149 E HN 0.315 nan 8.360 nan 0.000 0.477 150 F N 0.687 120.681 119.950 0.074 0.000 2.578 150 F HA 0.337 4.874 4.527 0.016 0.000 0.311 150 F C -0.409 175.503 175.800 0.187 0.000 1.094 150 F CA -1.425 56.634 58.000 0.098 0.000 0.923 150 F CB 1.362 40.391 39.000 0.049 0.000 1.230 150 F HN 0.118 nan 8.300 nan 0.000 0.450 151 F N 2.708 122.802 119.950 0.239 0.000 2.391 151 F HA 0.608 5.144 4.527 0.015 0.000 0.359 151 F C -0.279 175.639 175.800 0.196 0.000 1.122 151 F CA -0.808 57.308 58.000 0.192 0.000 1.120 151 F CB 0.862 39.964 39.000 0.170 0.000 1.142 151 F HN 0.270 nan 8.300 nan 0.000 0.483 152 S N 6.806 122.455 115.700 -0.085 0.000 2.500 152 S HA 0.778 5.257 4.470 0.015 0.000 0.301 152 S C -1.367 173.092 174.600 -0.235 0.000 1.092 152 S CA -0.318 57.732 58.200 -0.250 0.000 1.030 152 S CB 0.627 63.761 63.200 -0.110 0.000 1.031 152 S HN 0.675 nan 8.310 nan 0.000 0.483 153 Y N 0.125 120.194 120.300 -0.385 0.000 2.655 153 Y HA 0.809 5.367 4.550 0.014 0.000 0.336 153 Y C -0.493 175.294 175.900 -0.188 0.000 1.154 153 Y CA -1.042 56.897 58.100 -0.267 0.000 1.055 153 Y CB 0.863 39.127 38.460 -0.326 0.000 1.295 153 Y HN 0.552 nan 8.280 nan 0.000 0.465 154 T N -0.543 114.046 114.554 0.058 0.000 2.908 154 T HA 0.734 5.093 4.350 0.015 0.000 0.290 154 T C -0.986 173.727 174.700 0.021 0.000 1.034 154 T CA -1.095 60.969 62.100 -0.060 0.000 1.010 154 T CB 2.041 70.818 68.868 -0.152 0.000 1.068 154 T HN 0.818 nan 8.240 nan 0.000 0.481 155 R N 0.766 121.228 120.500 -0.064 0.000 2.480 155 R HA 0.355 4.705 4.340 0.015 0.000 0.306 155 R C -0.997 175.232 176.300 -0.119 0.000 0.958 155 R CA -0.741 55.350 56.100 -0.014 0.000 0.861 155 R CB 1.187 31.506 30.300 0.032 0.000 1.171 155 R HN 0.742 nan 8.270 nan 0.000 0.445 156 H N 1.660 120.746 119.070 0.026 0.000 2.821 156 H HA 0.117 4.684 4.556 0.019 0.000 0.262 156 H C -0.394 174.932 175.328 -0.004 0.000 1.402 156 H CA -0.170 55.877 56.048 -0.001 0.000 1.293 156 H CB 0.490 30.237 29.762 -0.026 0.000 1.533 156 H HN 0.345 nan 8.280 nan 0.000 0.528 157 E N 3.837 124.094 120.200 0.094 0.000 2.318 157 E HA 0.175 4.534 4.350 0.015 0.000 0.265 157 E C -2.248 174.425 176.600 0.121 0.000 1.069 157 E CA -2.298 54.157 56.400 0.092 0.000 0.893 157 E CB 0.601 30.350 29.700 0.082 0.000 1.076 157 E HN 0.366 nan 8.360 nan 0.000 0.414 158 P HA -0.046 nan 4.420 nan 0.000 0.267 158 P C 0.253 177.669 177.300 0.193 0.000 1.200 158 P CA 0.430 63.663 63.100 0.221 0.000 0.772 158 P CB 0.566 32.511 31.700 0.409 0.000 0.855 159 I N 0.310 120.935 120.570 0.092 0.000 2.163 159 I HA -0.030 4.149 4.170 0.015 0.000 0.240 159 I C 1.656 177.705 176.117 -0.114 0.000 1.081 159 I CA 2.188 63.498 61.300 0.017 0.000 1.353 159 I CB -0.617 37.382 38.000 -0.002 0.000 1.054 159 I HN 0.660 nan 8.210 nan 0.000 0.407 160 G N -0.566 107.987 108.800 -0.412 0.000 2.350 160 G HA2 -0.051 3.918 3.960 0.015 0.000 0.085 160 G HA3 -0.051 3.918 3.960 0.015 0.000 0.085 160 G C -1.045 173.405 174.900 -0.751 0.000 1.159 160 G CA -0.463 43.974 45.100 -1.104 0.000 1.146 160 G HN -0.142 nan 8.290 nan 0.000 0.449 161 V N 1.206 120.854 119.914 -0.443 0.000 2.427 161 V HA 0.437 4.566 4.120 0.015 0.000 0.268 161 V C 0.155 176.180 176.094 -0.114 0.000 1.046 161 V CA -0.228 61.939 62.300 -0.223 0.000 0.970 161 V CB 0.314 32.043 31.823 -0.158 0.000 1.001 161 V HN 0.753 nan 8.190 nan 0.000 0.476 162 C N 4.564 123.835 119.300 -0.048 0.000 2.351 162 C HA 0.738 5.207 4.460 0.015 0.000 0.326 162 C C 0.947 175.963 174.990 0.043 0.000 1.272 162 C CA -0.926 58.113 59.018 0.036 0.000 1.650 162 C CB 0.699 28.525 27.740 0.144 0.000 2.257 162 C HN 0.996 nan 8.230 nan 0.000 0.505 163 G N 3.106 111.940 108.800 0.055 0.000 2.338 163 G HA2 0.598 4.567 3.960 0.015 0.000 0.298 163 G HA3 0.598 4.567 3.960 0.015 0.000 0.298 163 G C -0.831 174.145 174.900 0.127 0.000 1.140 163 G CA -0.334 44.805 45.100 0.065 0.000 0.860 163 G HN 0.739 nan 8.290 nan 0.000 0.470 164 L N 3.405 124.714 121.223 0.144 0.000 2.316 164 L HA 0.502 4.851 4.340 0.015 0.000 0.280 164 L C -0.436 176.557 176.870 0.205 0.000 1.006 164 L CA -0.497 54.487 54.840 0.240 0.000 0.836 164 L CB 1.371 43.607 42.059 0.295 0.000 1.221 164 L HN 0.308 nan 8.230 nan 0.000 0.418 165 I N 4.318 125.021 120.570 0.222 0.000 2.465 165 I HA 0.590 4.769 4.170 0.015 0.000 0.291 165 I C -0.634 175.524 176.117 0.068 0.000 1.014 165 I CA -0.563 60.779 61.300 0.070 0.000 1.093 165 I CB 1.633 39.781 38.000 0.248 0.000 1.267 165 I HN 0.434 nan 8.210 nan 0.000 0.431 166 F N 5.269 125.184 119.950 -0.057 0.000 2.741 166 F HA 0.808 5.368 4.527 0.056 0.000 0.313 166 F C -3.090 172.641 175.800 -0.114 0.000 1.153 166 F CA -2.358 55.538 58.000 -0.173 0.000 0.931 166 F CB 0.336 39.264 39.000 -0.121 0.000 1.335 166 F HN 0.092 nan 8.300 nan 0.000 0.460 167 P HA 0.202 nan 4.420 nan 0.000 0.317 167 P C 0.141 177.500 177.300 0.098 0.000 1.307 167 P CA -0.138 62.953 63.100 -0.016 0.000 0.749 167 P CB 0.762 32.304 31.700 -0.264 0.000 1.377 168 W N -0.032 121.349 121.300 0.136 0.000 3.013 168 W HA 0.086 4.759 4.660 0.021 0.000 0.280 168 W C 0.858 177.464 176.519 0.146 0.000 1.249 168 W CA 0.282 57.711 57.345 0.139 0.000 1.577 168 W CB -1.442 28.087 29.460 0.115 0.000 1.057 168 W HN 0.222 nan 8.180 nan 0.000 0.613 169 N N 2.723 121.222 118.700 -0.335 0.000 2.396 169 N HA -0.021 4.728 4.740 0.015 0.000 0.180 169 N C 0.565 176.061 175.510 -0.024 0.000 1.028 169 N CA 1.302 54.197 53.050 -0.259 0.000 0.893 169 N CB -0.236 37.919 38.487 -0.553 0.000 0.967 169 N HN 0.092 nan 8.380 nan 0.000 0.440 170 A N 0.491 123.307 122.820 -0.007 0.000 3.307 170 A HA 0.446 4.775 4.320 0.015 0.000 0.289 170 A C -2.190 175.411 177.584 0.027 0.000 1.138 170 A CA -0.862 51.178 52.037 0.004 0.000 0.860 170 A CB 1.029 19.992 19.000 -0.061 0.000 1.318 170 A HN -0.072 nan 8.150 nan 0.000 0.551 171 P HA -0.196 nan 4.420 nan 0.000 0.215 171 P C 1.814 179.147 177.300 0.056 0.000 1.153 171 P CA 1.301 64.485 63.100 0.140 0.000 0.853 171 P CB 0.078 31.889 31.700 0.185 0.000 0.788 172 M N -1.619 118.003 119.600 0.036 0.000 2.123 172 M HA -0.059 4.430 4.480 0.015 0.000 0.263 172 M C 2.293 178.576 176.300 -0.027 0.000 1.069 172 M CA 1.581 56.886 55.300 0.009 0.000 1.133 172 M CB -1.421 31.190 32.600 0.018 0.000 1.356 172 M HN -0.047 nan 8.290 nan 0.000 0.415 173 I N 0.064 120.623 120.570 -0.017 0.000 2.226 173 I HA -0.305 3.874 4.170 0.015 0.000 0.245 173 I C 2.208 178.274 176.117 -0.084 0.000 1.100 173 I CA 0.807 62.110 61.300 0.005 0.000 1.374 173 I CB -0.397 37.595 38.000 -0.014 0.000 1.057 173 I HN 0.163 nan 8.210 nan 0.000 0.413 174 L N -0.136 120.975 121.223 -0.186 0.000 2.046 174 L HA -0.207 4.142 4.340 0.015 0.000 0.208 174 L C 2.315 178.795 176.870 -0.650 0.000 1.077 174 L CA 1.696 56.301 54.840 -0.392 0.000 0.747 174 L CB -1.134 40.660 42.059 -0.442 0.000 0.896 174 L HN 0.243 nan 8.230 nan 0.000 0.432 175 L N -0.488 120.391 121.223 -0.573 0.000 2.027 175 L HA -0.059 4.291 4.340 0.015 0.000 0.206 175 L C 2.511 179.242 176.870 -0.233 0.000 1.074 175 L CA 1.938 56.502 54.840 -0.460 0.000 0.745 175 L CB -0.891 41.085 42.059 -0.138 0.000 0.898 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 A N -1.022 121.713 122.820 -0.142 0.000 1.883 176 A HA -0.262 4.067 4.320 0.015 0.000 0.217 176 A C 2.249 179.792 177.584 -0.068 0.000 1.186 176 A CA 2.051 54.042 52.037 -0.077 0.000 0.624 176 A CB -1.551 17.429 19.000 -0.034 0.000 0.822 176 A HN 0.652 nan 8.150 nan 0.000 0.444 177 C N -0.747 118.510 119.300 -0.071 0.000 2.522 177 C HA 0.125 4.594 4.460 0.015 0.000 0.271 177 C C 2.465 177.428 174.990 -0.045 0.000 1.425 177 C CA 0.499 59.501 59.018 -0.026 0.000 1.751 177 C CB -0.861 26.891 27.740 0.020 0.000 1.775 177 C HN 0.513 nan 8.230 nan 0.000 0.557 178 K N 1.366 121.696 120.400 -0.116 0.000 2.190 178 K HA 0.140 4.469 4.320 0.015 0.000 0.202 178 K C 1.839 178.351 176.600 -0.146 0.000 1.045 178 K CA 0.940 57.181 56.287 -0.077 0.000 0.976 178 K CB -0.244 32.216 32.500 -0.067 0.000 0.849 178 K HN 0.606 nan 8.250 nan 0.000 0.468 179 I N -1.705 118.792 120.570 -0.122 0.000 2.617 179 I HA 0.051 4.231 4.170 0.015 0.000 0.256 179 I C 2.073 178.127 176.117 -0.104 0.000 1.167 179 I CA 1.134 62.363 61.300 -0.119 0.000 1.469 179 I CB -0.727 37.212 38.000 -0.101 0.000 1.098 179 I HN -0.052 nan 8.210 nan 0.000 0.436 180 G N 2.335 111.092 108.800 -0.072 0.000 2.484 180 G HA2 -0.108 3.861 3.960 0.015 0.000 0.215 180 G HA3 -0.108 3.861 3.960 0.015 0.000 0.215 180 G C -0.410 174.475 174.900 -0.024 0.000 1.219 180 G CA 1.138 46.235 45.100 -0.005 0.000 0.791 180 G HN 0.362 nan 8.290 nan 0.000 0.550 181 P HA -0.036 nan 4.420 nan 0.000 0.215 181 P C 2.171 179.235 177.300 -0.394 0.000 1.153 181 P CA 2.035 65.044 63.100 -0.152 0.000 0.853 181 P CB -0.168 31.474 31.700 -0.096 0.000 0.788 182 A N -0.712 121.678 122.820 -0.717 0.000 1.902 182 A HA -0.159 4.170 4.320 0.015 0.000 0.217 182 A C 2.221 179.743 177.584 -0.103 0.000 1.181 182 A CA 1.535 53.165 52.037 -0.678 0.000 0.623 182 A CB -1.601 17.069 19.000 -0.550 0.000 0.818 182 A HN 0.127 nan 8.150 nan 0.000 0.443 183 L N -0.404 120.839 121.223 0.033 0.000 2.162 183 L HA -0.140 4.209 4.340 0.015 0.000 0.205 183 L C 2.882 179.959 176.870 0.345 0.000 1.086 183 L CA 1.123 56.160 54.840 0.328 0.000 0.778 183 L CB -0.564 41.703 42.059 0.347 0.000 0.928 183 L HN 0.758 nan 8.230 nan 0.000 0.446 184 C N -1.611 117.797 119.300 0.180 0.000 2.432 184 C HA -0.093 4.376 4.460 0.015 0.000 0.282 184 C C 2.637 177.661 174.990 0.057 0.000 1.388 184 C CA -0.276 58.817 59.018 0.125 0.000 1.777 184 C CB -1.592 26.223 27.740 0.125 0.000 1.882 184 C HN 0.607 nan 8.230 nan 0.000 0.520 185 C N 0.990 120.320 119.300 0.050 0.000 2.562 185 C HA 0.457 4.926 4.460 0.015 0.000 0.266 185 C C 2.216 177.245 174.990 0.065 0.000 1.382 185 C CA 0.961 59.997 59.018 0.030 0.000 1.742 185 C CB -1.631 26.142 27.740 0.054 0.000 1.812 185 C HN 1.054 nan 8.230 nan 0.000 0.559 186 G N 1.340 110.210 108.800 0.117 0.000 2.134 186 G HA2 -0.179 3.791 3.960 0.015 0.000 0.209 186 G HA3 -0.179 3.791 3.960 0.015 0.000 0.209 186 G C -0.259 174.926 174.900 0.474 0.000 0.993 186 G CA -0.346 44.807 45.100 0.088 0.000 0.669 186 G HN 0.503 nan 8.290 nan 0.000 0.519 187 N N 0.663 119.635 118.700 0.454 0.000 2.434 187 N HA 0.552 5.301 4.740 0.015 0.000 0.266 187 N C 0.585 176.341 175.510 0.411 0.000 1.223 187 N CA 0.732 53.977 53.050 0.326 0.000 0.972 187 N CB 1.037 39.606 38.487 0.137 0.000 1.207 187 N HN 0.500 nan 8.380 nan 0.000 0.525 188 T N -2.569 112.074 114.554 0.147 0.000 2.945 188 T HA 0.649 5.008 4.350 0.015 0.000 0.286 188 T C 0.100 174.781 174.700 -0.032 0.000 1.025 188 T CA -0.785 61.336 62.100 0.034 0.000 1.039 188 T CB 1.257 70.150 68.868 0.041 0.000 1.068 188 T HN 0.330 nan 8.240 nan 0.000 0.497 189 V N -0.721 119.160 119.914 -0.054 0.000 3.007 189 V HA 0.764 4.894 4.120 0.015 0.000 0.311 189 V C -1.292 174.780 176.094 -0.037 0.000 1.120 189 V CA -1.282 60.998 62.300 -0.034 0.000 0.980 189 V CB 1.948 33.754 31.823 -0.028 0.000 1.033 189 V HN 0.933 nan 8.190 nan 0.000 0.429 190 I N 3.376 123.938 120.570 -0.013 0.000 2.410 190 I HA 0.526 4.705 4.170 0.015 0.000 0.286 190 I C -0.457 175.676 176.117 0.026 0.000 1.009 190 I CA -0.605 60.689 61.300 -0.010 0.000 1.111 190 I CB 1.565 39.546 38.000 -0.032 0.000 1.262 190 I HN 0.477 nan 8.210 nan 0.000 0.443 191 V N 6.621 126.557 119.914 0.037 0.000 2.398 191 V HA 0.434 4.563 4.120 0.015 0.000 0.286 191 V C 0.321 176.410 176.094 -0.008 0.000 1.026 191 V CA -0.643 61.696 62.300 0.065 0.000 0.868 191 V CB 2.154 34.048 31.823 0.118 0.000 0.982 191 V HN 0.518 nan 8.190 nan 0.000 0.443 192 K N 6.725 127.052 120.400 -0.123 0.000 2.579 192 K HA 0.438 4.767 4.320 0.015 0.000 0.225 192 K C -2.777 173.527 176.600 -0.493 0.000 0.992 192 K CA -2.190 53.983 56.287 -0.190 0.000 1.018 192 K CB 1.880 34.312 32.500 -0.113 0.000 1.249 192 K HN 0.369 nan 8.250 nan 0.000 0.489 193 P HA 0.127 nan 4.420 nan 0.000 0.274 193 P C -0.501 176.637 177.300 -0.270 0.000 1.256 193 P CA -0.492 62.285 63.100 -0.539 0.000 0.795 193 P CB 0.568 32.221 31.700 -0.078 0.000 1.038 194 A N 1.614 124.350 122.820 -0.140 0.000 2.462 194 A HA 0.053 4.382 4.320 0.015 0.000 0.243 194 A C 1.611 179.209 177.584 0.023 0.000 1.076 194 A CA -0.281 51.758 52.037 0.004 0.000 0.773 194 A CB -0.278 18.843 19.000 0.201 0.000 1.010 194 A HN 0.688 nan 8.150 nan 0.000 0.493 195 E N 2.019 122.166 120.200 -0.088 0.000 2.209 195 E HA -0.288 4.071 4.350 0.015 0.000 0.196 195 E C 1.102 177.731 176.600 0.048 0.000 0.993 195 E CA 1.792 58.056 56.400 -0.227 0.000 0.819 195 E CB -0.272 28.950 29.700 -0.796 0.000 0.745 195 E HN 0.833 nan 8.360 nan 0.000 0.477 196 Q N 0.796 120.641 119.800 0.076 0.000 2.172 196 Q HA -0.022 4.327 4.340 0.015 0.000 0.200 196 Q C 0.831 176.926 176.000 0.157 0.000 0.964 196 Q CA 1.821 57.686 55.803 0.102 0.000 0.855 196 Q CB 0.267 28.995 28.738 -0.016 0.000 0.918 196 Q HN 0.474 nan 8.270 nan 0.000 0.444 197 T N -3.422 111.247 114.554 0.192 0.000 3.542 197 T HA 0.302 4.662 4.350 0.015 0.000 0.276 197 T C -2.473 172.332 174.700 0.175 0.000 1.412 197 T CA -1.373 60.841 62.100 0.190 0.000 1.664 197 T CB 1.114 70.131 68.868 0.248 0.000 0.863 197 T HN -0.046 nan 8.240 nan 0.000 0.661 198 P HA 0.223 nan 4.420 nan 0.000 0.245 198 P C 1.527 178.900 177.300 0.121 0.000 1.203 198 P CA -0.116 63.069 63.100 0.141 0.000 0.792 198 P CB 0.341 32.134 31.700 0.155 0.000 0.997 199 L N 0.469 121.752 121.223 0.100 0.000 2.017 199 L HA -0.119 4.231 4.340 0.015 0.000 0.208 199 L C 2.696 179.645 176.870 0.131 0.000 1.073 199 L CA 2.465 57.361 54.840 0.094 0.000 0.745 199 L CB -1.918 40.178 42.059 0.062 0.000 0.894 199 L HN 0.092 nan 8.230 nan 0.000 0.432 200 T N -2.450 112.181 114.554 0.127 0.000 2.915 200 T HA -0.068 4.291 4.350 0.015 0.000 0.269 200 T C 1.897 176.682 174.700 0.141 0.000 1.071 200 T CA 0.851 63.030 62.100 0.132 0.000 1.132 200 T CB -0.274 68.654 68.868 0.101 0.000 0.878 200 T HN 0.316 nan 8.240 nan 0.000 0.479 201 A N 1.855 124.759 122.820 0.141 0.000 1.873 201 A HA 0.197 4.526 4.320 0.015 0.000 0.215 201 A C 2.424 180.062 177.584 0.089 0.000 1.186 201 A CA 1.162 53.274 52.037 0.125 0.000 0.616 201 A CB -0.871 18.228 19.000 0.165 0.000 0.823 201 A HN 0.523 nan 8.150 nan 0.000 0.442 202 L N -1.526 119.777 121.223 0.133 0.000 2.131 202 L HA -0.196 4.153 4.340 0.015 0.000 0.210 202 L C 2.587 179.518 176.870 0.102 0.000 1.092 202 L CA 1.754 56.696 54.840 0.170 0.000 0.759 202 L CB -0.631 41.565 42.059 0.228 0.000 0.903 202 L HN 0.659 nan 8.230 nan 0.000 0.435 203 H N -0.552 118.543 119.070 0.043 0.000 2.389 203 H HA -0.118 4.445 4.556 0.011 0.000 0.299 203 H C 2.126 177.400 175.328 -0.090 0.000 1.081 203 H CA 1.433 57.479 56.048 -0.003 0.000 1.345 203 H CB 0.198 30.008 29.762 0.079 0.000 1.393 203 H HN -0.013 nan 8.280 nan 0.000 0.520 204 V N 0.583 120.508 119.914 0.019 0.000 2.515 204 V HA -0.231 3.898 4.120 0.015 0.000 0.250 204 V C 2.598 178.523 176.094 -0.282 0.000 1.058 204 V CA 1.392 63.647 62.300 -0.075 0.000 1.064 204 V CB -0.999 30.801 31.823 -0.038 0.000 0.675 204 V HN 0.689 nan 8.190 nan 0.000 0.461 205 A N 0.763 123.341 122.820 -0.402 0.000 1.902 205 A HA -0.213 4.117 4.320 0.015 0.000 0.217 205 A C 2.553 179.601 177.584 -0.893 0.000 1.181 205 A CA 2.151 53.643 52.037 -0.909 0.000 0.623 205 A CB -0.774 17.525 19.000 -1.169 0.000 0.818 205 A HN 0.691 nan 8.150 nan 0.000 0.443 206 S N -0.079 115.316 115.700 -0.509 0.000 2.419 206 S HA -0.064 4.415 4.470 0.015 0.000 0.233 206 S C 1.692 176.149 174.600 -0.239 0.000 1.016 206 S CA 1.461 59.470 58.200 -0.318 0.000 0.974 206 S CB -0.604 62.225 63.200 -0.618 0.000 0.786 206 S HN 0.469 nan 8.310 nan 0.000 0.492 207 L N -0.094 120.970 121.223 -0.264 0.000 2.375 207 L HA 0.273 4.622 4.340 0.015 0.000 0.215 207 L C 2.372 179.203 176.870 -0.063 0.000 1.108 207 L CA 0.421 55.191 54.840 -0.117 0.000 0.830 207 L CB -0.389 41.628 42.059 -0.069 0.000 0.959 207 L HN 0.285 nan 8.230 nan 0.000 0.457 208 I N 0.182 120.646 120.570 -0.176 0.000 2.286 208 I HA -0.264 3.915 4.170 0.015 0.000 0.245 208 I C 2.702 178.866 176.117 0.078 0.000 1.104 208 I CA 1.210 62.426 61.300 -0.141 0.000 1.397 208 I CB -0.037 37.701 38.000 -0.437 0.000 1.072 208 I HN 0.201 nan 8.210 nan 0.000 0.417 209 K N 0.901 121.326 120.400 0.041 0.000 2.026 209 K HA -0.268 4.061 4.320 0.015 0.000 0.208 209 K C 2.086 178.755 176.600 0.115 0.000 1.048 209 K CA 1.762 58.129 56.287 0.134 0.000 0.929 209 K CB -0.124 32.471 32.500 0.159 0.000 0.713 209 K HN 0.216 nan 8.250 nan 0.000 0.439 210 E N -0.419 119.830 120.200 0.081 0.000 2.160 210 E HA -0.199 4.160 4.350 0.015 0.000 0.195 210 E C 1.589 178.248 176.600 0.098 0.000 0.991 210 E CA 1.023 57.471 56.400 0.080 0.000 0.810 210 E CB -0.055 29.680 29.700 0.059 0.000 0.742 210 E HN 0.462 nan 8.360 nan 0.000 0.466 211 A N -0.239 122.667 122.820 0.143 0.000 2.067 211 A HA 0.116 4.445 4.320 0.015 0.000 0.217 211 A C 1.733 179.375 177.584 0.097 0.000 1.156 211 A CA 1.206 53.337 52.037 0.156 0.000 0.683 211 A CB -0.186 18.987 19.000 0.289 0.000 0.808 211 A HN 0.437 nan 8.150 nan 0.000 0.455 212 G N -2.236 106.641 108.800 0.130 0.000 2.131 212 G HA2 -0.182 3.787 3.960 0.015 0.000 0.201 212 G HA3 -0.182 3.787 3.960 0.015 0.000 0.201 212 G C -0.085 174.836 174.900 0.036 0.000 1.000 212 G CA -0.227 44.912 45.100 0.065 0.000 0.680 212 G HN 0.254 nan 8.290 nan 0.000 0.514 213 F N 1.306 121.260 119.950 0.006 0.000 2.607 213 F HA 0.366 4.895 4.527 0.004 0.000 0.374 213 F C -0.986 174.783 175.800 -0.052 0.000 1.104 213 F CA -1.150 56.817 58.000 -0.055 0.000 1.296 213 F CB 0.309 39.222 39.000 -0.144 0.000 1.085 213 F HN -0.056 nan 8.300 nan 0.000 0.584 214 P HA 0.030 nan 4.420 nan 0.000 0.267 214 P C -2.520 174.785 177.300 0.008 0.000 1.200 214 P CA -0.810 62.325 63.100 0.058 0.000 0.772 214 P CB -0.067 31.690 31.700 0.095 0.000 0.855 215 P HA 0.061 nan 4.420 nan 0.000 0.265 215 P C 1.011 178.265 177.300 -0.075 0.000 1.193 215 P CA 1.156 64.220 63.100 -0.061 0.000 0.765 215 P CB 0.129 31.794 31.700 -0.058 0.000 0.823 216 G N 1.243 109.971 108.800 -0.120 0.000 2.217 216 G HA2 -0.296 3.673 3.960 0.015 0.000 0.246 216 G HA3 -0.296 3.673 3.960 0.015 0.000 0.246 216 G C 0.947 175.773 174.900 -0.124 0.000 0.990 216 G CA 0.229 45.264 45.100 -0.108 0.000 0.627 216 G HN 0.396 nan 8.290 nan 0.000 0.522 217 V N -0.094 119.707 119.914 -0.189 0.000 2.358 217 V HA 0.101 4.230 4.120 0.015 0.000 0.246 217 V C 1.443 177.377 176.094 -0.267 0.000 1.047 217 V CA 1.948 64.040 62.300 -0.347 0.000 1.035 217 V CB 0.116 31.538 31.823 -0.668 0.000 0.658 217 V HN 0.396 nan 8.190 nan 0.000 0.452 218 V N 1.779 121.570 119.914 -0.205 0.000 2.487 218 V HA 0.489 4.618 4.120 0.015 0.000 0.298 218 V C -0.816 175.278 176.094 -0.000 0.000 1.028 218 V CA -0.779 61.434 62.300 -0.146 0.000 0.860 218 V CB 1.702 33.362 31.823 -0.272 0.000 0.991 218 V HN 0.443 nan 8.190 nan 0.000 0.427 219 N N 5.263 123.964 118.700 0.001 0.000 2.258 219 N HA 0.641 5.390 4.740 0.015 0.000 0.299 219 N C -1.310 174.246 175.510 0.077 0.000 1.047 219 N CA -0.487 52.590 53.050 0.046 0.000 0.814 219 N CB 3.140 41.598 38.487 -0.048 0.000 1.413 219 N HN 0.478 nan 8.380 nan 0.000 0.478 220 I N 1.731 122.388 120.570 0.144 0.000 2.439 220 I HA 0.195 4.375 4.170 0.015 0.000 0.283 220 I C -0.243 175.954 176.117 0.133 0.000 1.023 220 I CA -0.966 60.406 61.300 0.120 0.000 1.100 220 I CB 1.814 39.880 38.000 0.109 0.000 1.238 220 I HN 0.228 nan 8.210 nan 0.000 0.445 221 V N 4.348 124.315 119.914 0.088 0.000 2.266 221 V HA 0.431 4.560 4.120 0.015 0.000 0.266 221 V C -2.632 173.520 176.094 0.096 0.000 1.036 221 V CA -2.258 60.100 62.300 0.096 0.000 0.828 221 V CB 0.324 32.181 31.823 0.057 0.000 1.081 221 V HN 0.431 nan 8.190 nan 0.000 0.449 222 P HA 0.497 nan 4.420 nan 0.000 0.266 222 P C 0.620 178.039 177.300 0.197 0.000 1.193 222 P CA 1.007 64.223 63.100 0.193 0.000 0.770 222 P CB 0.918 32.801 31.700 0.304 0.000 0.836 223 G N 0.394 109.185 108.800 -0.016 0.000 2.313 223 G HA2 0.302 4.271 3.960 0.015 0.000 0.296 223 G HA3 0.302 4.271 3.960 0.015 0.000 0.296 223 G C -1.779 172.874 174.900 -0.412 0.000 1.356 223 G CA -0.702 44.269 45.100 -0.215 0.000 0.833 223 G HN 0.265 nan 8.290 nan 0.000 0.552 224 Y N -0.410 119.712 120.300 -0.298 0.000 2.344 224 Y HA 0.491 5.052 4.550 0.018 0.000 0.330 224 Y C 1.879 177.716 175.900 -0.105 0.000 1.330 224 Y CA 0.824 58.790 58.100 -0.223 0.000 1.479 224 Y CB 1.107 39.441 38.460 -0.210 0.000 1.428 224 Y HN 0.665 nan 8.280 nan 0.000 0.544 225 G N -0.060 108.809 108.800 0.115 0.000 2.439 225 G HA2 -0.073 3.896 3.960 0.015 0.000 0.212 225 G HA3 -0.073 3.896 3.960 0.015 0.000 0.212 225 G C -1.069 173.859 174.900 0.048 0.000 1.199 225 G CA 0.346 45.487 45.100 0.069 0.000 0.807 225 G HN 0.488 nan 8.290 nan 0.000 0.537 226 P HA -0.022 nan 4.420 nan 0.000 0.222 226 P C 1.901 179.207 177.300 0.011 0.000 1.147 226 P CA 1.948 65.055 63.100 0.011 0.000 0.790 226 P CB -0.050 31.648 31.700 -0.003 0.000 0.780 227 T N -2.644 111.926 114.554 0.028 0.000 2.896 227 T HA 0.184 4.543 4.350 0.015 0.000 0.238 227 T C 1.989 176.708 174.700 0.033 0.000 1.045 227 T CA 0.788 62.904 62.100 0.027 0.000 1.248 227 T CB -1.228 67.663 68.868 0.037 0.000 0.955 227 T HN -0.069 nan 8.240 nan 0.000 0.416 228 A N 1.669 124.513 122.820 0.040 0.000 1.897 228 A HA 0.333 4.662 4.320 0.015 0.000 0.215 228 A C 2.668 180.268 177.584 0.027 0.000 1.181 228 A CA 1.617 53.674 52.037 0.033 0.000 0.620 228 A CB -1.652 17.364 19.000 0.026 0.000 0.821 228 A HN 0.648 nan 8.150 nan 0.000 0.443 229 G N -0.382 108.432 108.800 0.023 0.000 2.418 229 G HA2 0.002 3.971 3.960 0.015 0.000 0.217 229 G HA3 0.002 3.971 3.960 0.015 0.000 0.217 229 G C 1.669 176.580 174.900 0.018 0.000 1.158 229 G CA 1.379 46.496 45.100 0.027 0.000 0.771 229 G HN 0.811 nan 8.290 nan 0.000 0.545 230 A N 0.689 123.514 122.820 0.009 0.000 2.066 230 A HA 0.483 4.812 4.320 0.015 0.000 0.218 230 A C 2.648 180.238 177.584 0.010 0.000 1.157 230 A CA 1.699 53.733 52.037 -0.005 0.000 0.670 230 A CB -0.380 18.612 19.000 -0.013 0.000 0.804 230 A HN 0.669 nan 8.150 nan 0.000 0.453 231 A N -0.103 122.734 122.820 0.028 0.000 2.014 231 A HA 0.065 4.394 4.320 0.015 0.000 0.218 231 A C 2.004 179.647 177.584 0.099 0.000 1.163 231 A CA 1.172 53.240 52.037 0.051 0.000 0.652 231 A CB -0.426 18.611 19.000 0.061 0.000 0.808 231 A HN 0.483 nan 8.150 nan 0.000 0.449 232 I N 0.390 121.005 120.570 0.074 0.000 2.193 232 I HA -0.203 3.976 4.170 0.015 0.000 0.240 232 I C 2.874 179.033 176.117 0.071 0.000 1.084 232 I CA 1.483 62.828 61.300 0.075 0.000 1.365 232 I CB -0.292 37.733 38.000 0.042 0.000 1.064 232 I HN 0.467 nan 8.210 nan 0.000 0.410 233 S N 0.184 115.905 115.700 0.034 0.000 2.419 233 S HA -0.156 4.323 4.470 0.015 0.000 0.233 233 S C 1.842 176.451 174.600 0.015 0.000 1.016 233 S CA 1.291 59.496 58.200 0.009 0.000 0.974 233 S CB -0.601 62.575 63.200 -0.040 0.000 0.786 233 S HN 0.523 nan 8.310 nan 0.000 0.492 234 S N -0.045 115.668 115.700 0.022 0.000 2.557 234 S HA 0.201 4.680 4.470 0.015 0.000 0.223 234 S C 0.361 174.974 174.600 0.020 0.000 0.969 234 S CA -0.723 57.481 58.200 0.008 0.000 0.927 234 S CB -0.577 62.612 63.200 -0.018 0.000 0.806 234 S HN 0.601 nan 8.310 nan 0.000 0.489 235 H N 1.902 120.964 119.070 -0.013 0.000 2.764 235 H HA 0.233 4.799 4.556 0.017 0.000 0.341 235 H C 0.962 176.284 175.328 -0.009 0.000 1.072 235 H CA 0.157 56.199 56.048 -0.010 0.000 1.444 235 H CB 0.886 30.643 29.762 -0.008 0.000 1.458 235 H HN 0.220 nan 8.280 nan 0.000 0.572 236 M N 2.834 122.477 119.600 0.071 0.000 2.595 236 M HA -0.056 4.433 4.480 0.015 0.000 0.248 236 M C 0.565 176.965 176.300 0.167 0.000 1.119 236 M CA 0.775 56.124 55.300 0.081 0.000 1.079 236 M CB -0.412 32.179 32.600 -0.014 0.000 1.472 236 M HN 0.507 nan 8.290 nan 0.000 0.501 237 D N -0.114 120.498 120.400 0.354 0.000 2.535 237 D HA 0.155 4.804 4.640 0.015 0.000 0.229 237 D C -0.662 175.649 176.300 0.018 0.000 1.238 237 D CA 0.112 54.208 54.000 0.159 0.000 0.824 237 D CB 0.847 41.745 40.800 0.163 0.000 1.045 237 D HN -0.126 nan 8.370 nan 0.000 0.500 238 V N 1.510 121.439 119.914 0.024 0.000 2.407 238 V HA 0.194 4.324 4.120 0.015 0.000 0.278 238 V C 0.844 176.933 176.094 -0.008 0.000 1.037 238 V CA -0.371 61.906 62.300 -0.037 0.000 0.900 238 V CB 1.816 33.623 31.823 -0.027 0.000 0.983 238 V HN 0.096 nan 8.190 nan 0.000 0.459 239 D N 3.038 123.415 120.400 -0.037 0.000 2.305 239 D HA 0.081 4.731 4.640 0.015 0.000 0.206 239 D C 0.658 176.947 176.300 -0.019 0.000 0.974 239 D CA 0.724 54.706 54.000 -0.029 0.000 0.871 239 D CB 0.859 41.624 40.800 -0.058 0.000 0.947 239 D HN 0.384 nan 8.370 nan 0.000 0.516 240 K N 0.603 120.996 120.400 -0.013 0.000 2.546 240 K HA 0.374 4.704 4.320 0.015 0.000 0.264 240 K C -1.998 174.619 176.600 0.028 0.000 0.937 240 K CA -0.605 55.682 56.287 -0.000 0.000 0.833 240 K CB 3.357 35.851 32.500 -0.011 0.000 1.378 240 K HN -0.157 nan 8.250 nan 0.000 0.432 241 V N 1.964 121.901 119.914 0.037 0.000 2.577 241 V HA 0.770 4.899 4.120 0.015 0.000 0.303 241 V C -1.370 174.779 176.094 0.091 0.000 1.042 241 V CA -0.374 61.972 62.300 0.076 0.000 0.872 241 V CB 1.447 33.312 31.823 0.070 0.000 0.998 241 V HN 0.844 nan 8.190 nan 0.000 0.423 242 A N 6.862 129.769 122.820 0.145 0.000 2.249 242 A HA 0.798 5.127 4.320 0.015 0.000 0.314 242 A C -1.089 176.632 177.584 0.229 0.000 1.290 242 A CA -0.398 51.731 52.037 0.153 0.000 0.893 242 A CB 0.473 19.597 19.000 0.207 0.000 1.165 242 A HN 1.197 nan 8.150 nan 0.000 0.530 243 F N 2.411 122.385 119.950 0.040 0.000 2.482 243 F HA 0.665 5.205 4.527 0.021 0.000 0.331 243 F C -0.163 175.663 175.800 0.043 0.000 1.115 243 F CA -0.005 58.024 58.000 0.049 0.000 0.955 243 F CB 2.170 41.177 39.000 0.011 0.000 1.136 243 F HN 0.417 nan 8.300 nan 0.000 0.452 244 T N 4.472 118.592 114.554 -0.724 0.000 2.824 244 T HA 0.822 5.181 4.350 0.015 0.000 0.282 244 T C -0.178 173.803 174.700 -1.199 0.000 0.993 244 T CA -0.210 61.488 62.100 -0.670 0.000 0.967 244 T CB 1.354 70.065 68.868 -0.261 0.000 0.960 244 T HN 1.105 nan 8.240 nan 0.000 0.441 245 G N 1.639 109.951 108.800 -0.814 0.000 2.399 245 G HA2 0.434 4.403 3.960 0.015 0.000 0.256 245 G HA3 0.434 4.403 3.960 0.015 0.000 0.256 245 G C -0.565 174.297 174.900 -0.065 0.000 1.236 245 G CA -0.213 44.602 45.100 -0.474 0.000 0.914 245 G HN 0.956 nan 8.290 nan 0.000 0.482 246 S N -0.837 114.933 115.700 0.117 0.000 2.614 246 S HA 0.501 4.980 4.470 0.015 0.000 0.265 246 S C 1.282 176.002 174.600 0.200 0.000 1.303 246 S CA 1.025 59.287 58.200 0.103 0.000 1.000 246 S CB 1.374 64.617 63.200 0.072 0.000 0.935 246 S HN 0.808 nan 8.310 nan 0.000 0.551 247 T N 1.089 115.732 114.554 0.148 0.000 2.777 247 T HA -0.047 4.312 4.350 0.015 0.000 0.266 247 T C 1.653 176.402 174.700 0.081 0.000 1.040 247 T CA 1.677 63.863 62.100 0.145 0.000 1.141 247 T CB -0.496 68.476 68.868 0.172 0.000 0.868 247 T HN 0.777 nan 8.240 nan 0.000 0.444 248 E N 0.715 120.951 120.200 0.059 0.000 2.110 248 E HA -0.075 4.284 4.350 0.015 0.000 0.193 248 E C 2.064 178.657 176.600 -0.012 0.000 0.988 248 E CA 0.654 57.064 56.400 0.016 0.000 0.804 248 E CB -0.334 29.375 29.700 0.015 0.000 0.745 248 E HN 0.265 nan 8.360 nan 0.000 0.458 249 V N -0.347 119.572 119.914 0.009 0.000 2.453 249 V HA -0.089 4.040 4.120 0.015 0.000 0.247 249 V C 2.265 178.166 176.094 -0.322 0.000 1.048 249 V CA 1.618 63.857 62.300 -0.102 0.000 1.049 249 V CB -0.890 30.940 31.823 0.011 0.000 0.672 249 V HN 0.439 nan 8.190 nan 0.000 0.457 250 G N 0.111 108.794 108.800 -0.195 0.000 2.462 250 G HA2 -0.254 3.715 3.960 0.015 0.000 0.220 250 G HA3 -0.254 3.715 3.960 0.015 0.000 0.220 250 G C 1.654 176.464 174.900 -0.149 0.000 1.121 250 G CA 0.879 45.846 45.100 -0.221 0.000 0.758 250 G HN 0.493 nan 8.290 nan 0.000 0.559 251 K N -0.365 119.980 120.400 -0.091 0.000 2.057 251 K HA 0.104 4.434 4.320 0.015 0.000 0.206 251 K C 2.613 179.156 176.600 -0.095 0.000 1.050 251 K CA 1.081 57.327 56.287 -0.069 0.000 0.935 251 K CB -0.224 32.246 32.500 -0.051 0.000 0.715 251 K HN 0.269 nan 8.250 nan 0.000 0.439 252 M N 0.629 120.155 119.600 -0.123 0.000 2.213 252 M HA -0.153 4.337 4.480 0.015 0.000 0.263 252 M C 2.022 178.231 176.300 -0.152 0.000 1.062 252 M CA 1.221 56.447 55.300 -0.124 0.000 1.105 252 M CB -0.213 32.314 32.600 -0.120 0.000 1.385 252 M HN 0.132 nan 8.290 nan 0.000 0.417 253 I N -0.287 120.142 120.570 -0.235 0.000 2.233 253 I HA -0.219 3.960 4.170 0.015 0.000 0.243 253 I C 2.528 178.571 176.117 -0.123 0.000 1.093 253 I CA 1.275 62.434 61.300 -0.236 0.000 1.380 253 I CB -1.064 36.682 38.000 -0.423 0.000 1.067 253 I HN 0.359 nan 8.210 nan 0.000 0.413 254 Q N 0.687 120.431 119.800 -0.093 0.000 2.096 254 Q HA -0.241 4.108 4.340 0.015 0.000 0.204 254 Q C 2.057 178.037 176.000 -0.034 0.000 0.982 254 Q CA 1.550 57.334 55.803 -0.032 0.000 0.850 254 Q CB -0.253 28.487 28.738 0.003 0.000 0.901 254 Q HN 0.530 nan 8.270 nan 0.000 0.422 255 E N -0.181 119.989 120.200 -0.049 0.000 2.031 255 E HA -0.170 4.189 4.350 0.015 0.000 0.193 255 E C 1.881 178.457 176.600 -0.041 0.000 0.994 255 E CA 0.982 57.356 56.400 -0.043 0.000 0.800 255 E CB 0.018 29.689 29.700 -0.048 0.000 0.752 255 E HN 0.298 nan 8.360 nan 0.000 0.447 256 A N 1.410 124.199 122.820 -0.051 0.000 1.892 256 A HA -0.237 4.092 4.320 0.015 0.000 0.218 256 A C 2.410 179.976 177.584 -0.029 0.000 1.188 256 A CA 2.349 54.361 52.037 -0.043 0.000 0.631 256 A CB -0.938 18.031 19.000 -0.053 0.000 0.822 256 A HN 0.415 nan 8.150 nan 0.000 0.447 257 A N -0.323 122.480 122.820 -0.027 0.000 1.908 257 A HA 0.090 4.419 4.320 0.015 0.000 0.218 257 A C 2.532 180.110 177.584 -0.011 0.000 1.181 257 A CA 2.444 54.473 52.037 -0.013 0.000 0.627 257 A CB -1.092 17.903 19.000 -0.008 0.000 0.818 257 A HN 1.191 nan 8.150 nan 0.000 0.445 258 A N -0.447 122.364 122.820 -0.015 0.000 1.933 258 A HA -0.128 4.201 4.320 0.015 0.000 0.218 258 A C 2.022 179.596 177.584 -0.017 0.000 1.175 258 A CA 1.758 53.786 52.037 -0.015 0.000 0.628 258 A CB -0.340 18.649 19.000 -0.018 0.000 0.814 258 A HN 0.539 nan 8.150 nan 0.000 0.444 259 K N 0.008 120.396 120.400 -0.020 0.000 2.444 259 K HA 0.052 4.382 4.320 0.015 0.000 0.193 259 K C 1.537 178.125 176.600 -0.020 0.000 1.024 259 K CA 0.732 57.006 56.287 -0.021 0.000 1.077 259 K CB 0.194 32.680 32.500 -0.024 0.000 0.833 259 K HN 0.671 nan 8.250 nan 0.000 0.517 260 S N 1.298 116.989 115.700 -0.016 0.000 2.885 260 S HA -0.012 4.467 4.470 0.015 0.000 0.172 260 S C 1.101 175.697 174.600 -0.007 0.000 0.703 260 S CA 0.172 58.364 58.200 -0.014 0.000 0.820 260 S CB -0.233 62.961 63.200 -0.009 0.000 0.766 260 S HN 0.279 nan 8.310 nan 0.000 0.605 261 N N 0.740 119.441 118.700 0.001 0.000 2.184 261 N HA 0.260 5.009 4.740 0.015 0.000 0.234 261 N C 0.074 175.586 175.510 0.004 0.000 1.282 261 N CA -0.081 52.972 53.050 0.006 0.000 0.877 261 N CB -0.264 38.234 38.487 0.019 0.000 1.184 261 N HN 0.479 nan 8.380 nan 0.000 0.510 262 L N 0.469 121.692 121.223 -0.000 0.000 3.843 262 L HA -0.286 4.063 4.340 0.015 0.000 0.411 262 L C -0.109 176.762 176.870 0.001 0.000 1.205 262 L CA 0.752 55.591 54.840 -0.002 0.000 0.945 262 L CB -1.480 40.576 42.059 -0.006 0.000 1.929 262 L HN 0.429 nan 8.230 nan 0.000 0.934 263 K N -0.036 120.367 120.400 0.005 0.000 2.527 263 K HA 0.244 4.574 4.320 0.015 0.000 0.278 263 K C 0.410 177.012 176.600 0.003 0.000 0.981 263 K CA -0.398 55.892 56.287 0.005 0.000 1.009 263 K CB 0.347 32.854 32.500 0.012 0.000 0.895 263 K HN 0.027 nan 8.250 nan 0.000 0.493 264 R N 1.203 121.700 120.500 -0.004 0.000 2.623 264 R HA 0.148 4.497 4.340 0.015 0.000 0.271 264 R C -0.547 175.755 176.300 0.003 0.000 1.043 264 R CA -0.143 55.954 56.100 -0.006 0.000 1.083 264 R CB 0.694 30.976 30.300 -0.031 0.000 0.974 264 R HN 0.474 nan 8.270 nan 0.000 0.436 265 V N 1.590 121.522 119.914 0.029 0.000 2.656 265 V HA 0.424 4.553 4.120 0.015 0.000 0.307 265 V C -0.207 175.906 176.094 0.030 0.000 1.051 265 V CA -0.716 61.607 62.300 0.038 0.000 0.893 265 V CB 2.368 34.229 31.823 0.063 0.000 0.999 265 V HN 0.729 nan 8.190 nan 0.000 0.426 266 T N 5.693 120.231 114.554 -0.027 0.000 2.812 266 T HA 0.707 5.066 4.350 0.015 0.000 0.282 266 T C -0.815 173.828 174.700 -0.096 0.000 0.990 266 T CA -0.270 61.773 62.100 -0.093 0.000 0.960 266 T CB 0.708 69.531 68.868 -0.075 0.000 0.948 266 T HN 0.408 nan 8.240 nan 0.000 0.438 267 L N 3.555 124.614 121.223 -0.273 0.000 2.362 267 L HA 0.612 4.962 4.340 0.015 0.000 0.275 267 L C -0.229 176.606 176.870 -0.058 0.000 0.998 267 L CA -0.871 53.909 54.840 -0.100 0.000 0.820 267 L CB 1.782 43.737 42.059 -0.173 0.000 1.270 267 L HN 0.420 nan 8.230 nan 0.000 0.415 268 E N 5.299 125.507 120.200 0.014 0.000 2.402 268 E HA 0.496 4.855 4.350 0.015 0.000 0.244 268 E C -0.751 175.835 176.600 -0.023 0.000 0.945 268 E CA -0.144 56.249 56.400 -0.012 0.000 0.774 268 E CB 2.117 31.795 29.700 -0.036 0.000 1.296 268 E HN 0.493 nan 8.360 nan 0.000 0.414 269 L N -0.292 120.952 121.223 0.034 0.000 2.755 269 L HA 0.656 5.006 4.340 0.015 0.000 0.243 269 L C 1.241 178.119 176.870 0.012 0.000 1.579 269 L CA -1.341 53.538 54.840 0.065 0.000 1.669 269 L CB 0.027 42.179 42.059 0.155 0.000 2.294 269 L HN 0.399 nan 8.230 nan 0.000 0.588 270 G N -0.591 108.242 108.800 0.055 0.000 2.690 270 G HA2 0.439 4.408 3.960 0.015 0.000 0.239 270 G HA3 0.439 4.408 3.960 0.015 0.000 0.239 270 G C -0.817 173.772 174.900 -0.518 0.000 1.233 270 G CA 0.368 45.386 45.100 -0.137 0.000 0.847 270 G HN 0.739 nan 8.290 nan 0.000 0.588 271 A N 0.252 122.540 122.820 -0.887 0.000 2.520 271 A HA 0.726 5.055 4.320 0.015 0.000 0.298 271 A C -0.666 176.481 177.584 -0.728 0.000 1.051 271 A CA -0.777 50.779 52.037 -0.802 0.000 0.690 271 A CB 2.104 20.946 19.000 -0.265 0.000 1.281 271 A HN 0.605 nan 8.150 nan 0.000 0.402 272 K N 2.007 122.156 120.400 -0.419 0.000 2.626 272 K HA 0.332 4.661 4.320 0.015 0.000 0.223 272 K C -1.223 175.407 176.600 0.050 0.000 0.992 272 K CA -0.267 55.995 56.287 -0.041 0.000 1.024 272 K CB 0.342 32.951 32.500 0.183 0.000 1.225 272 K HN 0.685 nan 8.250 nan 0.000 0.498 273 N N 5.320 124.043 118.700 0.039 0.000 2.422 273 N HA 0.280 5.029 4.740 0.015 0.000 0.264 273 N C -2.559 173.021 175.510 0.117 0.000 1.063 273 N CA -1.377 51.723 53.050 0.083 0.000 0.959 273 N CB 1.229 39.791 38.487 0.126 0.000 1.087 273 N HN 0.389 nan 8.380 nan 0.000 0.483 274 P HA 0.208 nan 4.420 nan 0.000 0.286 274 P C -0.592 176.831 177.300 0.204 0.000 1.261 274 P CA -0.490 62.738 63.100 0.214 0.000 0.821 274 P CB 1.334 33.209 31.700 0.292 0.000 1.013 275 C N 4.754 124.177 119.300 0.204 0.000 2.432 275 C HA 0.595 5.064 4.460 0.015 0.000 0.334 275 C C -0.543 174.566 174.990 0.198 0.000 1.155 275 C CA -0.579 58.565 59.018 0.211 0.000 1.335 275 C CB -0.921 26.868 27.740 0.083 0.000 1.964 275 C HN 0.449 nan 8.230 nan 0.000 0.444 276 I N 6.268 126.954 120.570 0.193 0.000 2.354 276 I HA 0.479 4.658 4.170 0.015 0.000 0.292 276 I C -0.463 175.700 176.117 0.077 0.000 0.989 276 I CA -0.490 60.831 61.300 0.034 0.000 1.188 276 I CB 1.795 39.661 38.000 -0.223 0.000 1.342 276 I HN 0.313 nan 8.210 nan 0.000 0.457 277 V N 6.936 126.851 119.914 0.001 0.000 2.326 277 V HA 0.357 4.486 4.120 0.015 0.000 0.281 277 V C -0.170 175.950 176.094 0.043 0.000 1.015 277 V CA -0.541 61.787 62.300 0.046 0.000 0.823 277 V CB 0.688 32.395 31.823 -0.193 0.000 1.009 277 V HN 0.388 nan 8.190 nan 0.000 0.436 278 F N 1.977 122.094 119.950 0.278 0.000 2.378 278 F HA 0.481 5.017 4.527 0.014 0.000 0.319 278 F C 1.674 177.551 175.800 0.129 0.000 1.155 278 F CA 0.239 58.381 58.000 0.236 0.000 1.157 278 F CB 1.035 40.169 39.000 0.224 0.000 1.252 278 F HN 0.503 nan 8.300 nan 0.000 0.550 279 A N 0.689 123.679 122.820 0.284 0.000 2.019 279 A HA -0.170 4.160 4.320 0.015 0.000 0.219 279 A C 1.645 179.330 177.584 0.168 0.000 1.164 279 A CA 1.666 53.799 52.037 0.160 0.000 0.644 279 A CB -0.885 18.175 19.000 0.100 0.000 0.805 279 A HN 0.782 nan 8.150 nan 0.000 0.449 280 D N 0.008 120.524 120.400 0.194 0.000 2.336 280 D HA 0.325 4.974 4.640 0.015 0.000 0.229 280 D C 0.581 176.986 176.300 0.175 0.000 1.061 280 D CA 0.514 54.602 54.000 0.147 0.000 0.875 280 D CB -0.541 40.317 40.800 0.096 0.000 0.904 280 D HN 0.356 nan 8.370 nan 0.000 0.525 281 A N 0.474 123.436 122.820 0.236 0.000 2.351 281 A HA 0.188 4.517 4.320 0.015 0.000 0.257 281 A C 0.247 177.960 177.584 0.215 0.000 1.087 281 A CA -0.498 51.700 52.037 0.267 0.000 0.798 281 A CB 0.333 19.548 19.000 0.359 0.000 1.033 281 A HN 0.119 nan 8.150 nan 0.000 0.488 282 D N 1.563 122.098 120.400 0.224 0.000 2.368 282 D HA 0.009 4.658 4.640 0.015 0.000 0.268 282 D C 0.858 177.277 176.300 0.197 0.000 1.298 282 D CA -0.114 54.001 54.000 0.191 0.000 0.938 282 D CB 0.458 41.378 40.800 0.200 0.000 1.101 282 D HN 0.368 nan 8.370 nan 0.000 0.509 283 L N 4.855 126.168 121.223 0.150 0.000 2.072 283 L HA -0.089 4.260 4.340 0.015 0.000 0.205 283 L C 1.605 178.528 176.870 0.089 0.000 1.079 283 L CA 1.604 56.531 54.840 0.143 0.000 0.752 283 L CB -0.291 41.839 42.059 0.117 0.000 0.906 283 L HN 0.359 nan 8.230 nan 0.000 0.436 284 D N -1.232 119.200 120.400 0.053 0.000 2.097 284 D HA -0.193 4.456 4.640 0.015 0.000 0.195 284 D C 2.274 178.578 176.300 0.006 0.000 0.989 284 D CA 1.594 55.593 54.000 -0.001 0.000 0.827 284 D CB -0.138 40.657 40.800 -0.008 0.000 0.966 284 D HN 0.373 nan 8.370 nan 0.000 0.456 285 S N 0.104 115.853 115.700 0.082 0.000 2.382 285 S HA -0.119 4.360 4.470 0.015 0.000 0.228 285 S C 2.008 176.746 174.600 0.230 0.000 1.027 285 S CA 1.441 59.723 58.200 0.135 0.000 0.991 285 S CB -0.070 63.298 63.200 0.279 0.000 0.823 285 S HN 0.256 nan 8.310 nan 0.000 0.469 286 A N 0.729 123.660 122.820 0.185 0.000 1.898 286 A HA 0.045 4.374 4.320 0.015 0.000 0.216 286 A C 2.324 179.885 177.584 -0.039 0.000 1.181 286 A CA 1.554 53.527 52.037 -0.107 0.000 0.620 286 A CB -1.034 17.821 19.000 -0.241 0.000 0.819 286 A HN 0.426 nan 8.150 nan 0.000 0.442 287 V N 0.234 120.132 119.914 -0.027 0.000 2.282 287 V HA -0.290 3.840 4.120 0.015 0.000 0.249 287 V C 2.663 178.703 176.094 -0.090 0.000 1.057 287 V CA 2.611 64.765 62.300 -0.244 0.000 1.032 287 V CB -0.686 30.893 31.823 -0.406 0.000 0.645 287 V HN 0.753 nan 8.190 nan 0.000 0.447 288 E N -0.144 120.008 120.200 -0.081 0.000 2.072 288 E HA -0.186 4.173 4.350 0.015 0.000 0.191 288 E C 1.885 178.494 176.600 0.014 0.000 0.985 288 E CA 1.608 57.948 56.400 -0.099 0.000 0.801 288 E CB -0.351 29.218 29.700 -0.219 0.000 0.750 288 E HN 0.504 nan 8.360 nan 0.000 0.452 289 F N 0.348 120.352 119.950 0.090 0.000 2.146 289 F HA 0.076 4.611 4.527 0.014 0.000 0.298 289 F C 2.318 178.202 175.800 0.140 0.000 1.096 289 F CA 1.158 59.265 58.000 0.178 0.000 1.275 289 F CB -0.902 38.307 39.000 0.350 0.000 1.008 289 F HN 0.153 nan 8.300 nan 0.000 0.480 290 A N -1.266 121.687 122.820 0.222 0.000 1.969 290 A HA -0.239 4.090 4.320 0.015 0.000 0.218 290 A C 1.996 179.657 177.584 0.129 0.000 1.169 290 A CA 1.883 53.963 52.037 0.073 0.000 0.635 290 A CB -1.221 17.836 19.000 0.094 0.000 0.810 290 A HN 0.554 nan 8.150 nan 0.000 0.445 291 H N -0.596 118.548 119.070 0.122 0.000 2.299 291 H HA -0.097 4.468 4.556 0.014 0.000 0.302 291 H C 2.216 177.732 175.328 0.314 0.000 1.078 291 H CA 1.899 58.093 56.048 0.243 0.000 1.323 291 H CB -0.033 29.834 29.762 0.177 0.000 1.381 291 H HN 0.471 nan 8.280 nan 0.000 0.498 292 Q N -0.153 119.938 119.800 0.485 0.000 2.170 292 Q HA -0.112 4.237 4.340 0.015 0.000 0.203 292 Q C 2.572 178.741 176.000 0.282 0.000 0.976 292 Q CA 0.982 57.025 55.803 0.401 0.000 0.858 292 Q CB -0.293 28.624 28.738 0.299 0.000 0.907 292 Q HN 0.686 nan 8.270 nan 0.000 0.433 293 G N 1.045 109.982 108.800 0.228 0.000 2.529 293 G HA2 -0.291 3.678 3.960 0.015 0.000 0.219 293 G HA3 -0.291 3.678 3.960 0.015 0.000 0.219 293 G C 1.522 176.433 174.900 0.018 0.000 1.177 293 G CA 1.376 46.553 45.100 0.128 0.000 0.773 293 G HN 0.379 nan 8.290 nan 0.000 0.573 294 V N -1.286 118.547 119.914 -0.135 0.000 2.446 294 V HA 0.222 4.351 4.120 0.015 0.000 0.244 294 V C 2.200 178.056 176.094 -0.396 0.000 1.039 294 V CA 1.309 63.387 62.300 -0.370 0.000 1.045 294 V CB -0.393 31.020 31.823 -0.684 0.000 0.681 294 V HN 0.209 nan 8.190 nan 0.000 0.459 295 F N 1.091 120.990 119.950 -0.086 0.000 2.765 295 F HA 0.352 4.888 4.527 0.015 0.000 0.302 295 F C 1.261 177.063 175.800 0.003 0.000 1.111 295 F CA 0.149 58.100 58.000 -0.081 0.000 1.359 295 F CB -0.488 38.418 39.000 -0.156 0.000 1.097 295 F HN 0.003 nan 8.300 nan 0.000 0.577 296 T N 0.882 115.531 114.554 0.159 0.000 2.919 296 T HA 0.013 4.372 4.350 0.015 0.000 0.302 296 T C 0.672 175.393 174.700 0.034 0.000 1.031 296 T CA 0.031 62.207 62.100 0.127 0.000 1.127 296 T CB 0.293 69.232 68.868 0.119 0.000 0.952 296 T HN 0.289 nan 8.240 nan 0.000 0.540 297 N N 2.086 120.808 118.700 0.038 0.000 2.721 297 N HA -0.236 4.514 4.740 0.015 0.000 0.249 297 N C -0.027 175.464 175.510 -0.031 0.000 1.072 297 N CA 0.991 54.041 53.050 0.001 0.000 0.710 297 N CB -1.225 37.239 38.487 -0.039 0.000 0.993 297 N HN 0.723 nan 8.380 nan 0.000 0.547 298 Q N -2.335 117.449 119.800 -0.028 0.000 2.453 298 Q HA -0.174 4.175 4.340 0.015 0.000 0.294 298 Q C 1.130 177.101 176.000 -0.047 0.000 1.295 298 Q CA 1.857 57.629 55.803 -0.053 0.000 0.853 298 Q CB -1.808 26.841 28.738 -0.149 0.000 1.193 298 Q HN 1.012 nan 8.270 nan 0.000 0.461 299 G N -1.040 107.703 108.800 -0.095 0.000 2.168 299 G HA2 -0.382 3.588 3.960 0.015 0.000 0.263 299 G HA3 -0.382 3.588 3.960 0.015 0.000 0.263 299 G C 0.044 174.684 174.900 -0.432 0.000 0.977 299 G CA 0.422 45.399 45.100 -0.206 0.000 0.659 299 G HN 0.466 nan 8.290 nan 0.000 0.533 300 Q N 0.454 119.972 119.800 -0.469 0.000 2.963 300 Q HA 0.539 4.889 4.340 0.015 0.000 0.262 300 Q C -0.158 175.242 176.000 -1.000 0.000 1.318 300 Q CA 0.285 55.529 55.803 -0.932 0.000 1.089 300 Q CB 0.883 29.503 28.738 -0.197 0.000 1.424 300 Q HN 0.226 nan 8.270 nan 0.000 0.560 301 S N -0.192 114.798 115.700 -1.184 0.000 2.584 301 S HA 0.108 4.587 4.470 0.015 0.000 0.280 301 S C 0.706 175.237 174.600 -0.116 0.000 1.162 301 S CA -0.771 57.169 58.200 -0.434 0.000 0.951 301 S CB 0.535 63.607 63.200 -0.213 0.000 1.108 301 S HN 0.732 nan 8.310 nan 0.000 0.464 302 C N 3.921 123.298 119.300 0.128 0.000 2.419 302 C HA 0.051 4.520 4.460 0.015 0.000 0.283 302 C C 1.851 176.877 174.990 0.060 0.000 1.373 302 C CA 0.848 59.954 59.018 0.146 0.000 1.781 302 C CB -2.064 25.711 27.740 0.058 0.000 1.886 302 C HN 0.836 nan 8.230 nan 0.000 0.520 303 I N -0.273 120.336 120.570 0.063 0.000 3.875 303 I HA 0.499 4.679 4.170 0.015 0.000 0.329 303 I C 1.095 177.379 176.117 0.279 0.000 1.295 303 I CA -0.134 61.240 61.300 0.122 0.000 1.129 303 I CB -0.612 37.485 38.000 0.162 0.000 1.008 303 I HN 0.195 nan 8.210 nan 0.000 0.413 304 A N 1.774 124.707 122.820 0.187 0.000 2.386 304 A HA 0.708 5.038 4.320 0.015 0.000 0.248 304 A C 0.629 178.327 177.584 0.190 0.000 1.082 304 A CA -0.008 52.150 52.037 0.202 0.000 0.789 304 A CB 0.252 19.253 19.000 0.000 0.000 1.025 304 A HN 0.533 nan 8.150 nan 0.000 0.490 305 A N 1.825 124.674 122.820 0.048 0.000 2.457 305 A HA 0.476 4.805 4.320 0.015 0.000 0.298 305 A C 0.967 178.486 177.584 -0.107 0.000 1.288 305 A CA 0.148 52.115 52.037 -0.117 0.000 0.956 305 A CB -0.332 18.398 19.000 -0.451 0.000 1.135 305 A HN 0.869 nan 8.150 nan 0.000 0.535 306 S N 1.663 117.335 115.700 -0.047 0.000 2.483 306 S HA 0.079 4.558 4.470 0.015 0.000 0.221 306 S C 0.557 175.109 174.600 -0.080 0.000 1.030 306 S CA 0.469 58.634 58.200 -0.060 0.000 0.925 306 S CB 0.094 63.286 63.200 -0.014 0.000 0.795 306 S HN 0.811 nan 8.310 nan 0.000 0.511 307 K N 0.954 121.301 120.400 -0.089 0.000 2.443 307 K HA 0.584 4.913 4.320 0.015 0.000 0.252 307 K C -1.731 174.719 176.600 -0.250 0.000 0.933 307 K CA -0.552 55.609 56.287 -0.211 0.000 0.792 307 K CB 1.988 34.312 32.500 -0.294 0.000 1.185 307 K HN -0.026 nan 8.250 nan 0.000 0.425 308 L N 3.596 124.634 121.223 -0.308 0.000 2.337 308 L HA 0.374 4.723 4.340 0.015 0.000 0.269 308 L C -1.168 175.546 176.870 -0.259 0.000 1.018 308 L CA -0.699 54.017 54.840 -0.208 0.000 0.876 308 L CB 0.304 42.298 42.059 -0.108 0.000 1.236 308 L HN 0.536 nan 8.230 nan 0.000 0.436 309 F N 3.350 123.284 119.950 -0.026 0.000 2.472 309 F HA 0.358 4.893 4.527 0.014 0.000 0.364 309 F C 0.269 176.152 175.800 0.138 0.000 1.090 309 F CA -0.353 57.688 58.000 0.068 0.000 1.188 309 F CB 0.768 39.709 39.000 -0.098 0.000 1.105 309 F HN -0.013 nan 8.300 nan 0.000 0.536 310 V N 3.242 123.342 119.914 0.311 0.000 2.525 310 V HA 0.221 4.350 4.120 0.015 0.000 0.299 310 V C -0.080 175.872 176.094 -0.237 0.000 1.034 310 V CA -1.265 61.025 62.300 -0.017 0.000 0.863 310 V CB 1.593 33.259 31.823 -0.261 0.000 0.999 310 V HN 0.689 nan 8.190 nan 0.000 0.423 311 E N 2.879 122.706 120.200 -0.621 0.000 2.415 311 E HA 0.008 4.367 4.350 0.015 0.000 0.262 311 E C 1.070 177.436 176.600 -0.390 0.000 1.038 311 E CA -0.040 55.748 56.400 -1.020 0.000 0.921 311 E CB 0.697 29.991 29.700 -0.677 0.000 0.950 311 E HN 0.734 nan 8.360 nan 0.000 0.438 312 E N 3.377 123.360 120.200 -0.362 0.000 2.097 312 E HA -0.261 4.098 4.350 0.015 0.000 0.196 312 E C 1.565 178.145 176.600 -0.032 0.000 1.000 312 E CA 1.588 57.892 56.400 -0.159 0.000 0.804 312 E CB -0.160 29.446 29.700 -0.156 0.000 0.740 312 E HN 0.630 nan 8.360 nan 0.000 0.454 313 A N 0.992 123.786 122.820 -0.042 0.000 2.015 313 A HA -0.119 4.210 4.320 0.015 0.000 0.219 313 A C 2.158 179.768 177.584 0.044 0.000 1.163 313 A CA 1.411 53.454 52.037 0.009 0.000 0.646 313 A CB -0.549 18.457 19.000 0.010 0.000 0.806 313 A HN 0.433 nan 8.150 nan 0.000 0.448 314 I N -5.218 115.380 120.570 0.047 0.000 3.976 314 I HA 0.276 4.455 4.170 0.015 0.000 0.337 314 I C 1.767 177.958 176.117 0.122 0.000 1.359 314 I CA -0.231 61.120 61.300 0.085 0.000 1.098 314 I CB -0.159 37.898 38.000 0.093 0.000 1.027 314 I HN 0.164 nan 8.210 nan 0.000 0.394 315 Y N 2.709 123.006 120.300 -0.006 0.000 2.049 315 Y HA -0.270 4.289 4.550 0.015 0.000 0.277 315 Y C 2.104 178.053 175.900 0.081 0.000 1.143 315 Y CA 2.131 60.237 58.100 0.009 0.000 1.115 315 Y CB -0.219 38.220 38.460 -0.036 0.000 0.975 315 Y HN 0.180 nan 8.280 nan 0.000 0.487 316 D N -0.118 120.343 120.400 0.100 0.000 2.133 316 D HA -0.221 4.428 4.640 0.015 0.000 0.195 316 D C 2.061 178.339 176.300 -0.036 0.000 0.997 316 D CA 1.875 55.881 54.000 0.010 0.000 0.840 316 D CB -0.361 40.495 40.800 0.093 0.000 0.947 316 D HN 0.625 nan 8.370 nan 0.000 0.452 317 E N -0.490 119.719 120.200 0.016 0.000 2.158 317 E HA -0.117 4.242 4.350 0.015 0.000 0.191 317 E C 1.912 178.518 176.600 0.009 0.000 0.982 317 E CA 0.417 56.824 56.400 0.012 0.000 0.823 317 E CB -0.387 29.334 29.700 0.034 0.000 0.766 317 E HN 0.229 nan 8.360 nan 0.000 0.468 318 F N 0.303 120.182 119.950 -0.118 0.000 2.084 318 F HA -0.152 4.384 4.527 0.014 0.000 0.296 318 F C 1.987 177.690 175.800 -0.161 0.000 1.111 318 F CA 1.470 59.395 58.000 -0.125 0.000 1.224 318 F CB -0.385 38.540 39.000 -0.126 0.000 0.991 318 F HN -0.070 nan 8.300 nan 0.000 0.471 319 V N 0.980 120.876 119.914 -0.031 0.000 2.252 319 V HA -0.420 3.709 4.120 0.015 0.000 0.249 319 V C 2.460 178.482 176.094 -0.119 0.000 1.056 319 V CA 2.467 64.695 62.300 -0.121 0.000 1.022 319 V CB -1.123 30.535 31.823 -0.276 0.000 0.641 319 V HN 0.558 nan 8.190 nan 0.000 0.445 320 Q N 0.091 119.826 119.800 -0.107 0.000 2.077 320 Q HA -0.274 4.075 4.340 0.015 0.000 0.206 320 Q C 2.366 178.299 176.000 -0.110 0.000 0.989 320 Q CA 2.146 57.897 55.803 -0.087 0.000 0.853 320 Q CB -0.203 28.498 28.738 -0.061 0.000 0.907 320 Q HN 0.573 nan 8.270 nan 0.000 0.418 321 R N -0.187 120.220 120.500 -0.156 0.000 2.148 321 R HA -0.009 4.340 4.340 0.015 0.000 0.227 321 R C 2.436 178.607 176.300 -0.215 0.000 1.103 321 R CA 1.276 57.261 56.100 -0.192 0.000 0.983 321 R CB 0.046 30.203 30.300 -0.239 0.000 0.874 321 R HN 0.233 nan 8.270 nan 0.000 0.451 322 S N 0.148 115.699 115.700 -0.248 0.000 2.406 322 S HA -0.049 4.431 4.470 0.015 0.000 0.228 322 S C 2.034 176.616 174.600 -0.030 0.000 1.020 322 S CA 0.765 58.884 58.200 -0.135 0.000 0.965 322 S CB 0.091 63.215 63.200 -0.126 0.000 0.798 322 S HN 0.056 nan 8.310 nan 0.000 0.488 323 V N 1.625 121.504 119.914 -0.060 0.000 2.307 323 V HA -0.107 4.023 4.120 0.015 0.000 0.245 323 V C 2.545 178.606 176.094 -0.054 0.000 1.045 323 V CA 1.662 63.932 62.300 -0.049 0.000 1.024 323 V CB -0.595 31.194 31.823 -0.057 0.000 0.651 323 V HN 0.303 nan 8.190 nan 0.000 0.449 324 E N 0.395 120.552 120.200 -0.071 0.000 2.077 324 E HA -0.212 4.147 4.350 0.015 0.000 0.193 324 E C 2.276 178.822 176.600 -0.090 0.000 0.989 324 E CA 1.136 57.490 56.400 -0.077 0.000 0.800 324 E CB -0.316 29.333 29.700 -0.085 0.000 0.746 324 E HN 0.360 nan 8.360 nan 0.000 0.452 325 R N 0.117 120.555 120.500 -0.102 0.000 2.120 325 R HA 0.056 4.405 4.340 0.015 0.000 0.234 325 R C 1.801 178.050 176.300 -0.084 0.000 1.123 325 R CA 1.437 57.439 56.100 -0.163 0.000 0.975 325 R CB -0.643 29.531 30.300 -0.211 0.000 0.866 325 R HN 0.151 nan 8.270 nan 0.000 0.446 326 A N 0.389 123.238 122.820 0.048 0.000 2.119 326 A HA -0.016 4.313 4.320 0.015 0.000 0.217 326 A C 1.317 178.946 177.584 0.074 0.000 1.153 326 A CA 0.862 52.940 52.037 0.068 0.000 0.692 326 A CB -0.208 18.725 19.000 -0.112 0.000 0.799 326 A HN 0.259 nan 8.150 nan 0.000 0.458 327 K N 0.219 120.623 120.400 0.007 0.000 2.444 327 K HA 0.054 4.383 4.320 0.015 0.000 0.193 327 K C -0.157 176.456 176.600 0.021 0.000 1.024 327 K CA 0.287 56.587 56.287 0.022 0.000 1.077 327 K CB 0.171 32.662 32.500 -0.015 0.000 0.833 327 K HN 0.349 nan 8.250 nan 0.000 0.517 328 K N 1.141 121.488 120.400 -0.089 0.000 2.778 328 K HA 0.179 4.508 4.320 0.015 0.000 0.238 328 K C -1.191 175.145 176.600 -0.440 0.000 1.233 328 K CA -0.142 56.002 56.287 -0.239 0.000 1.195 328 K CB 0.171 32.471 32.500 -0.334 0.000 1.743 328 K HN -0.049 nan 8.250 nan 0.000 0.418 329 Y N -0.854 119.490 120.300 0.074 0.000 2.492 329 Y HA 0.296 4.855 4.550 0.014 0.000 0.346 329 Y C -0.307 175.677 175.900 0.139 0.000 0.997 329 Y CA -1.072 57.114 58.100 0.144 0.000 1.025 329 Y CB 1.957 40.538 38.460 0.201 0.000 1.263 329 Y HN -0.181 nan 8.280 nan 0.000 0.454 330 V N 5.010 125.057 119.914 0.222 0.000 2.444 330 V HA 0.379 4.508 4.120 0.015 0.000 0.294 330 V C -0.471 175.615 176.094 -0.013 0.000 1.022 330 V CA -0.986 61.306 62.300 -0.012 0.000 0.850 330 V CB 0.786 32.563 31.823 -0.078 0.000 0.992 330 V HN 0.594 nan 8.190 nan 0.000 0.426 331 F N 3.303 122.985 119.950 -0.447 0.000 2.380 331 F HA 1.012 5.548 4.527 0.014 0.000 0.321 331 F C 0.544 176.073 175.800 -0.452 0.000 1.103 331 F CA 0.217 57.961 58.000 -0.426 0.000 1.067 331 F CB 1.446 39.966 39.000 -0.800 0.000 1.265 331 F HN 0.852 nan 8.300 nan 0.000 0.517 332 G N 1.197 109.788 108.800 -0.348 0.000 2.339 332 G HA2 0.007 3.976 3.960 0.015 0.000 0.275 332 G HA3 0.007 3.976 3.960 0.015 0.000 0.275 332 G C -1.794 173.188 174.900 0.137 0.000 1.323 332 G CA -1.142 43.769 45.100 -0.315 0.000 0.927 332 G HN 0.880 nan 8.290 nan 0.000 0.486 333 N N 1.450 120.204 118.700 0.090 0.000 2.434 333 N HA 0.212 4.961 4.740 0.015 0.000 0.268 333 N C -1.159 174.429 175.510 0.131 0.000 1.256 333 N CA -1.069 52.065 53.050 0.140 0.000 0.914 333 N CB 1.491 40.012 38.487 0.056 0.000 1.088 333 N HN 0.071 nan 8.380 nan 0.000 0.478 334 P HA -0.082 nan 4.420 nan 0.000 0.223 334 P C 1.255 178.649 177.300 0.156 0.000 1.144 334 P CA 0.920 64.128 63.100 0.180 0.000 0.783 334 P CB 0.296 32.111 31.700 0.191 0.000 0.771 335 L N -2.180 119.094 121.223 0.086 0.000 2.395 335 L HA 0.005 4.354 4.340 0.015 0.000 0.218 335 L C 0.729 177.567 176.870 -0.054 0.000 1.130 335 L CA 0.648 55.479 54.840 -0.015 0.000 0.826 335 L CB -0.984 41.030 42.059 -0.074 0.000 0.941 335 L HN -0.094 nan 8.230 nan 0.000 0.451 336 T N 1.999 116.545 114.554 -0.012 0.000 2.851 336 T HA 0.193 4.553 4.350 0.015 0.000 0.298 336 T C -2.218 172.475 174.700 -0.012 0.000 0.977 336 T CA -0.976 61.103 62.100 -0.035 0.000 1.126 336 T CB 0.957 69.798 68.868 -0.046 0.000 0.916 336 T HN -0.073 nan 8.240 nan 0.000 0.529 337 P HA 0.288 nan 4.420 nan 0.000 0.268 337 P C 0.998 178.289 177.300 -0.015 0.000 1.204 337 P CA 0.385 63.482 63.100 -0.005 0.000 0.768 337 P CB 0.447 32.133 31.700 -0.023 0.000 0.842 338 G N 1.110 109.911 108.800 0.002 0.000 2.194 338 G HA2 -0.191 3.778 3.960 0.015 0.000 0.236 338 G HA3 -0.191 3.778 3.960 0.015 0.000 0.236 338 G C -0.073 174.824 174.900 -0.006 0.000 0.987 338 G CA -0.229 44.861 45.100 -0.016 0.000 0.635 338 G HN 0.543 nan 8.290 nan 0.000 0.520 339 V N 2.255 122.182 119.914 0.022 0.000 2.432 339 V HA 0.464 4.594 4.120 0.015 0.000 0.275 339 V C 0.905 177.083 176.094 0.140 0.000 1.043 339 V CA 0.279 62.614 62.300 0.060 0.000 0.925 339 V CB 1.212 33.067 31.823 0.054 0.000 0.985 339 V HN 0.621 nan 8.190 nan 0.000 0.466 340 N N 2.723 121.550 118.700 0.212 0.000 2.241 340 N HA 0.160 4.909 4.740 0.015 0.000 0.238 340 N C -0.119 175.674 175.510 0.472 0.000 1.244 340 N CA -0.499 52.727 53.050 0.295 0.000 0.880 340 N CB 0.446 39.077 38.487 0.240 0.000 1.179 340 N HN 0.737 nan 8.380 nan 0.000 0.513 341 H N 0.230 119.505 119.070 0.342 0.000 3.177 341 H HA 0.430 4.996 4.556 0.017 0.000 0.314 341 H C 0.081 175.669 175.328 0.433 0.000 1.059 341 H CA -0.472 55.794 56.048 0.362 0.000 1.515 341 H CB 1.025 31.038 29.762 0.418 0.000 1.672 341 H HN 0.267 nan 8.280 nan 0.000 0.514 342 G N 3.795 112.698 108.800 0.172 0.000 2.588 342 G HA2 0.321 4.290 3.960 0.015 0.000 0.278 342 G HA3 0.321 4.290 3.960 0.015 0.000 0.278 342 G C -2.459 172.525 174.900 0.141 0.000 1.307 342 G CA -1.316 43.942 45.100 0.263 0.000 1.016 342 G HN 0.486 nan 8.290 nan 0.000 0.503 343 P HA 0.222 nan 4.420 nan 0.000 0.280 343 P C -0.796 176.420 177.300 -0.139 0.000 1.272 343 P CA -0.529 62.262 63.100 -0.516 0.000 0.819 343 P CB 1.063 32.165 31.700 -0.996 0.000 1.122 344 Q N 0.308 120.090 119.800 -0.031 0.000 2.382 344 Q HA 0.129 4.478 4.340 0.015 0.000 0.229 344 Q C 1.097 177.092 176.000 -0.007 0.000 1.006 344 Q CA -0.497 55.333 55.803 0.045 0.000 0.916 344 Q CB 0.354 29.164 28.738 0.120 0.000 1.235 344 Q HN 0.390 nan 8.270 nan 0.000 0.512 345 I N 1.042 121.518 120.570 -0.156 0.000 2.286 345 I HA -0.272 3.907 4.170 0.015 0.000 0.248 345 I C 0.305 176.284 176.117 -0.229 0.000 1.115 345 I CA 1.517 62.630 61.300 -0.312 0.000 1.392 345 I CB 0.069 37.472 38.000 -0.995 0.000 1.065 345 I HN 0.839 nan 8.210 nan 0.000 0.418 346 N N -2.525 115.961 118.700 -0.357 0.000 3.364 346 N HA 0.141 4.890 4.740 0.015 0.000 0.294 346 N C 0.249 175.183 175.510 -0.961 0.000 1.562 346 N CA -0.602 52.060 53.050 -0.647 0.000 0.862 346 N CB 0.441 38.668 38.487 -0.432 0.000 1.691 346 N HN -0.293 nan 8.380 nan 0.000 0.572 347 K N -0.383 119.358 120.400 -1.099 0.000 2.103 347 K HA 0.317 4.646 4.320 0.015 0.000 0.204 347 K C 1.630 178.054 176.600 -0.292 0.000 1.052 347 K CA 1.699 57.547 56.287 -0.731 0.000 0.945 347 K CB -0.820 31.359 32.500 -0.534 0.000 0.722 347 K HN 0.587 nan 8.250 nan 0.000 0.443 348 A N 0.598 123.271 122.820 -0.245 0.000 1.858 348 A HA -0.185 4.144 4.320 0.015 0.000 0.216 348 A C 2.079 179.624 177.584 -0.065 0.000 1.190 348 A CA 1.481 53.447 52.037 -0.118 0.000 0.617 348 A CB -0.600 18.342 19.000 -0.097 0.000 0.827 348 A HN 0.332 nan 8.150 nan 0.000 0.443 349 Q N -0.952 118.795 119.800 -0.088 0.000 2.084 349 Q HA -0.218 4.132 4.340 0.015 0.000 0.202 349 Q C 1.936 177.961 176.000 0.041 0.000 0.978 349 Q CA 2.130 57.933 55.803 0.000 0.000 0.844 349 Q CB -0.700 28.027 28.738 -0.019 0.000 0.898 349 Q HN 0.958 nan 8.270 nan 0.000 0.426 350 H N 1.030 120.043 119.070 -0.095 0.000 2.352 350 H HA -0.097 4.468 4.556 0.015 0.000 0.299 350 H C 1.647 176.969 175.328 -0.010 0.000 1.097 350 H CA 1.931 57.957 56.048 -0.036 0.000 1.311 350 H CB 0.249 29.971 29.762 -0.066 0.000 1.377 350 H HN 0.170 nan 8.280 nan 0.000 0.504 351 N N 0.412 119.167 118.700 0.091 0.000 2.142 351 N HA -0.103 4.646 4.740 0.015 0.000 0.186 351 N C 1.708 177.226 175.510 0.014 0.000 1.023 351 N CA 1.112 54.195 53.050 0.056 0.000 0.852 351 N CB -0.168 38.348 38.487 0.048 0.000 0.998 351 N HN 0.419 nan 8.380 nan 0.000 0.424 352 K N 0.604 121.015 120.400 0.018 0.000 2.103 352 K HA -0.033 4.296 4.320 0.015 0.000 0.207 352 K C 1.999 178.612 176.600 0.022 0.000 1.048 352 K CA 0.866 57.169 56.287 0.025 0.000 0.930 352 K CB -0.117 32.409 32.500 0.043 0.000 0.716 352 K HN 0.165 nan 8.250 nan 0.000 0.444 353 I N 0.483 121.057 120.570 0.007 0.000 2.252 353 I HA -0.263 3.916 4.170 0.015 0.000 0.245 353 I C 2.261 178.361 176.117 -0.028 0.000 1.102 353 I CA 0.905 62.203 61.300 -0.003 0.000 1.385 353 I CB -0.140 37.846 38.000 -0.025 0.000 1.064 353 I HN 0.164 nan 8.210 nan 0.000 0.414 354 M N -0.064 119.489 119.600 -0.079 0.000 2.175 354 M HA -0.186 4.303 4.480 0.015 0.000 0.264 354 M C 2.214 178.512 176.300 -0.004 0.000 1.063 354 M CA 1.492 56.757 55.300 -0.059 0.000 1.119 354 M CB -1.192 31.358 32.600 -0.083 0.000 1.377 354 M HN 0.309 nan 8.290 nan 0.000 0.415 355 E N 0.778 120.980 120.200 0.004 0.000 2.058 355 E HA -0.189 4.170 4.350 0.015 0.000 0.194 355 E C 2.103 178.713 176.600 0.016 0.000 0.997 355 E CA 1.163 57.571 56.400 0.013 0.000 0.801 355 E CB -0.011 29.698 29.700 0.014 0.000 0.746 355 E HN 0.440 nan 8.360 nan 0.000 0.450 356 L N 0.495 121.730 121.223 0.020 0.000 2.093 356 L HA -0.157 4.192 4.340 0.015 0.000 0.208 356 L C 2.541 179.431 176.870 0.033 0.000 1.085 356 L CA 0.740 55.591 54.840 0.018 0.000 0.755 356 L CB -0.237 41.839 42.059 0.028 0.000 0.904 356 L HN 0.236 nan 8.230 nan 0.000 0.435 357 I N -0.225 120.394 120.570 0.082 0.000 2.179 357 I HA -0.290 3.889 4.170 0.015 0.000 0.242 357 I C 2.662 178.878 176.117 0.165 0.000 1.088 357 I CA 1.233 62.648 61.300 0.193 0.000 1.357 357 I CB -0.108 37.972 38.000 0.134 0.000 1.051 357 I HN 0.278 nan 8.210 nan 0.000 0.409 358 E N 0.993 121.241 120.200 0.080 0.000 2.077 358 E HA -0.229 4.130 4.350 0.015 0.000 0.193 358 E C 2.211 178.825 176.600 0.024 0.000 0.989 358 E CA 1.963 58.397 56.400 0.057 0.000 0.800 358 E CB -0.319 29.401 29.700 0.034 0.000 0.746 358 E HN 0.485 nan 8.360 nan 0.000 0.452 359 S N -0.844 114.853 115.700 -0.005 0.000 2.399 359 S HA -0.067 4.412 4.470 0.015 0.000 0.231 359 S C 2.242 176.779 174.600 -0.104 0.000 1.022 359 S CA 1.218 59.392 58.200 -0.042 0.000 0.983 359 S CB -0.962 62.212 63.200 -0.043 0.000 0.803 359 S HN 0.359 nan 8.310 nan 0.000 0.480 360 G N 1.415 110.101 108.800 -0.191 0.000 2.408 360 G HA2 -0.110 3.859 3.960 0.015 0.000 0.217 360 G HA3 -0.110 3.859 3.960 0.015 0.000 0.217 360 G C 1.553 176.277 174.900 -0.293 0.000 1.150 360 G CA 0.781 45.597 45.100 -0.473 0.000 0.776 360 G HN 0.572 nan 8.290 nan 0.000 0.542 361 K N 0.188 120.565 120.400 -0.038 0.000 2.057 361 K HA 0.046 4.375 4.320 0.015 0.000 0.206 361 K C 2.470 179.075 176.600 0.008 0.000 1.050 361 K CA 0.984 57.313 56.287 0.069 0.000 0.935 361 K CB -0.087 32.486 32.500 0.121 0.000 0.715 361 K HN 0.125 nan 8.250 nan 0.000 0.439 362 K N 0.969 121.362 120.400 -0.013 0.000 2.025 362 K HA -0.141 4.188 4.320 0.015 0.000 0.207 362 K C 1.602 178.186 176.600 -0.027 0.000 1.049 362 K CA 1.464 57.743 56.287 -0.013 0.000 0.933 362 K CB 0.097 32.590 32.500 -0.013 0.000 0.714 362 K HN 0.209 nan 8.250 nan 0.000 0.438 363 E N -1.053 119.114 120.200 -0.055 0.000 2.482 363 E HA -0.021 4.338 4.350 0.015 0.000 0.196 363 E C 0.662 177.230 176.600 -0.053 0.000 1.047 363 E CA 0.449 56.815 56.400 -0.057 0.000 0.869 363 E CB 0.329 29.983 29.700 -0.078 0.000 0.836 363 E HN 0.560 nan 8.360 nan 0.000 0.520 364 G N 1.051 109.822 108.800 -0.049 0.000 2.144 364 G HA2 -0.249 3.720 3.960 0.015 0.000 0.218 364 G HA3 -0.249 3.720 3.960 0.015 0.000 0.218 364 G C 0.332 175.221 174.900 -0.018 0.000 0.988 364 G CA -0.127 44.961 45.100 -0.020 0.000 0.659 364 G HN 0.443 nan 8.290 nan 0.000 0.522 365 A N 0.040 122.817 122.820 -0.072 0.000 2.483 365 A HA 0.542 4.871 4.320 0.015 0.000 0.238 365 A C 0.715 178.370 177.584 0.119 0.000 1.070 365 A CA 0.981 52.990 52.037 -0.046 0.000 0.770 365 A CB 0.347 19.172 19.000 -0.293 0.000 1.008 365 A HN 0.786 nan 8.150 nan 0.000 0.497 366 K N 2.083 122.597 120.400 0.189 0.000 2.276 366 K HA 0.371 4.700 4.320 0.015 0.000 0.285 366 K C -0.874 175.901 176.600 0.290 0.000 1.062 366 K CA -0.527 55.881 56.287 0.201 0.000 0.918 366 K CB 0.419 32.999 32.500 0.133 0.000 1.055 366 K HN 0.552 nan 8.250 nan 0.000 0.477 367 L N 5.426 126.779 121.223 0.216 0.000 2.325 367 L HA 0.116 4.465 4.340 0.015 0.000 0.284 367 L C 0.759 177.586 176.870 -0.071 0.000 1.089 367 L CA 0.552 55.382 54.840 -0.017 0.000 0.836 367 L CB 0.762 42.798 42.059 -0.037 0.000 1.184 367 L HN 0.766 nan 8.230 nan 0.000 0.444 368 E N 3.882 124.008 120.200 -0.124 0.000 2.140 368 E HA 0.089 4.448 4.350 0.015 0.000 0.191 368 E C 0.248 176.779 176.600 -0.115 0.000 0.973 368 E CA 0.858 57.207 56.400 -0.085 0.000 0.829 368 E CB 0.200 29.862 29.700 -0.062 0.000 0.781 368 E HN 0.751 nan 8.360 nan 0.000 0.466 369 C N -2.789 116.403 119.300 -0.180 0.000 3.307 369 C HA 0.767 5.236 4.460 0.015 0.000 0.333 369 C C 1.003 175.844 174.990 -0.249 0.000 1.291 369 C CA -0.312 58.598 59.018 -0.179 0.000 1.273 369 C CB 1.200 28.854 27.740 -0.143 0.000 1.580 369 C HN 0.584 nan 8.230 nan 0.000 0.481 370 G N 1.101 109.749 108.800 -0.253 0.000 2.550 370 G HA2 0.336 4.305 3.960 0.015 0.000 0.277 370 G HA3 0.336 4.305 3.960 0.015 0.000 0.277 370 G C 1.291 176.029 174.900 -0.271 0.000 1.190 370 G CA 2.283 47.192 45.100 -0.319 0.000 0.971 370 G HN 3.289 nan 8.290 nan 0.000 0.559 371 G N -1.709 106.928 108.800 -0.272 0.000 2.176 371 G HA2 0.449 4.419 3.960 0.015 0.000 0.232 371 G HA3 0.449 4.419 3.960 0.015 0.000 0.232 371 G C 1.326 176.151 174.900 -0.126 0.000 0.986 371 G CA 0.978 45.960 45.100 -0.196 0.000 0.643 371 G HN 2.580 nan 8.290 nan 0.000 0.522 372 G N -0.562 108.140 108.800 -0.164 0.000 2.694 372 G HA2 0.837 4.806 3.960 0.015 0.000 0.290 372 G HA3 0.837 4.806 3.960 0.015 0.000 0.290 372 G C -2.976 171.854 174.900 -0.115 0.000 1.386 372 G CA -0.684 44.351 45.100 -0.109 0.000 0.872 372 G HN 0.206 nan 8.290 nan 0.000 0.475 373 P HA 0.135 nan 4.420 nan 0.000 0.272 373 P C -1.121 176.235 177.300 0.094 0.000 1.230 373 P CA -0.272 62.894 63.100 0.111 0.000 0.788 373 P CB 1.184 33.020 31.700 0.227 0.000 0.949 374 W N 2.014 123.273 121.300 -0.067 0.000 2.296 374 W HA 0.465 5.133 4.660 0.014 0.000 0.316 374 W C 0.573 176.854 176.519 -0.396 0.000 1.022 374 W CA 0.615 57.729 57.345 -0.385 0.000 1.324 374 W CB 0.342 29.338 29.460 -0.773 0.000 1.227 374 W HN 0.875 nan 8.180 nan 0.000 0.409 375 G N 3.865 112.680 108.800 0.025 0.000 2.698 375 G HA2 -0.367 3.602 3.960 0.015 0.000 0.233 375 G HA3 -0.367 3.602 3.960 0.015 0.000 0.233 375 G C 0.469 175.434 174.900 0.108 0.000 1.352 375 G CA 0.405 45.545 45.100 0.066 0.000 0.879 375 G HN 0.583 nan 8.290 nan 0.000 0.567 376 N N -0.613 118.155 118.700 0.113 0.000 2.227 376 N HA 0.205 4.954 4.740 0.015 0.000 0.196 376 N C 0.306 175.857 175.510 0.069 0.000 1.142 376 N CA 0.644 53.745 53.050 0.084 0.000 0.887 376 N CB 0.152 38.681 38.487 0.070 0.000 1.022 376 N HN 0.548 nan 8.380 nan 0.000 0.500 377 K N 0.074 120.535 120.400 0.102 0.000 2.535 377 K HA 0.449 4.779 4.320 0.015 0.000 0.251 377 K C -1.162 175.510 176.600 0.120 0.000 0.942 377 K CA -0.122 56.199 56.287 0.056 0.000 0.798 377 K CB 1.553 34.089 32.500 0.060 0.000 1.267 377 K HN 0.129 nan 8.250 nan 0.000 0.434 378 G N 2.337 111.038 108.800 -0.163 0.000 2.733 378 G HA2 -0.253 3.716 3.960 0.015 0.000 0.686 378 G HA3 -0.253 3.716 3.960 0.015 0.000 0.686 378 G C -1.103 173.531 174.900 -0.443 0.000 1.373 378 G CA -0.579 44.277 45.100 -0.407 0.000 0.838 378 G HN 0.478 nan 8.290 nan 0.000 0.588 379 Y N 0.216 120.317 120.300 -0.331 0.000 2.880 379 Y HA 0.522 5.081 4.550 0.014 0.000 0.386 379 Y C 0.890 176.756 175.900 -0.056 0.000 1.172 379 Y CA -1.186 56.754 58.100 -0.266 0.000 1.770 379 Y CB -0.438 37.887 38.460 -0.225 0.000 1.809 379 Y HN 0.383 nan 8.280 nan 0.000 0.472 380 F N 1.192 121.296 119.950 0.257 0.000 2.394 380 F HA 0.539 5.076 4.527 0.016 0.000 0.340 380 F C 0.322 176.324 175.800 0.336 0.000 1.105 380 F CA -0.727 57.449 58.000 0.293 0.000 1.124 380 F CB 0.972 40.055 39.000 0.139 0.000 1.145 380 F HN -0.056 nan 8.300 nan 0.000 0.505 381 I N 2.216 123.078 120.570 0.487 0.000 2.545 381 I HA 0.241 4.420 4.170 0.015 0.000 0.292 381 I C -0.706 175.427 176.117 0.027 0.000 1.040 381 I CA -1.050 60.367 61.300 0.196 0.000 1.068 381 I CB 2.158 40.198 38.000 0.067 0.000 1.251 381 I HN 0.519 nan 8.210 nan 0.000 0.424 382 Q N 5.721 125.295 119.800 -0.377 0.000 2.337 382 Q HA 0.189 4.538 4.340 0.015 0.000 0.270 382 Q C -2.301 173.394 176.000 -0.509 0.000 1.002 382 Q CA -1.521 53.748 55.803 -0.891 0.000 0.888 382 Q CB 0.138 28.291 28.738 -0.974 0.000 1.222 382 Q HN 0.247 nan 8.270 nan 0.000 0.400 383 P HA -0.102 nan 4.420 nan 0.000 0.258 383 P C -1.083 176.093 177.300 -0.207 0.000 1.172 383 P CA 0.688 63.614 63.100 -0.290 0.000 0.762 383 P CB 0.457 31.841 31.700 -0.527 0.000 0.764 384 T N 3.096 117.639 114.554 -0.019 0.000 2.841 384 T HA 0.440 4.799 4.350 0.015 0.000 0.285 384 T C -0.463 174.175 174.700 -0.104 0.000 0.991 384 T CA -0.427 61.571 62.100 -0.170 0.000 0.966 384 T CB 1.041 69.775 68.868 -0.224 0.000 0.962 384 T HN -0.060 nan 8.240 nan 0.000 0.438 385 V N 3.917 123.704 119.914 -0.212 0.000 2.540 385 V HA 0.630 4.759 4.120 0.015 0.000 0.302 385 V C -1.158 174.775 176.094 -0.269 0.000 1.035 385 V CA -0.843 61.387 62.300 -0.117 0.000 0.873 385 V CB 1.522 33.334 31.823 -0.017 0.000 0.992 385 V HN 0.784 nan 8.190 nan 0.000 0.428 386 F N 2.700 122.655 119.950 0.008 0.000 2.477 386 F HA 0.639 5.175 4.527 0.015 0.000 0.335 386 F C 0.589 176.402 175.800 0.022 0.000 1.130 386 F CA -0.390 57.614 58.000 0.006 0.000 0.948 386 F CB 2.260 41.256 39.000 -0.008 0.000 1.154 386 F HN 0.568 nan 8.300 nan 0.000 0.439 387 S N 1.944 117.793 115.700 0.248 0.000 2.747 387 S HA 0.482 4.961 4.470 0.015 0.000 0.300 387 S C -0.020 174.707 174.600 0.212 0.000 1.121 387 S CA -0.735 57.594 58.200 0.216 0.000 0.995 387 S CB 1.193 64.494 63.200 0.169 0.000 1.113 387 S HN 0.627 nan 8.310 nan 0.000 0.547 388 N N -1.013 117.831 118.700 0.240 0.000 2.725 388 N HA -0.116 4.633 4.740 0.015 0.000 0.249 388 N C -0.712 174.830 175.510 0.054 0.000 1.103 388 N CA 0.688 53.813 53.050 0.125 0.000 0.707 388 N CB -2.063 36.486 38.487 0.102 0.000 1.043 388 N HN 0.532 nan 8.380 nan 0.000 0.553 389 V N 0.695 120.638 119.914 0.047 0.000 2.555 389 V HA 0.347 4.476 4.120 0.015 0.000 0.286 389 V C 1.181 177.257 176.094 -0.030 0.000 1.044 389 V CA 0.040 62.327 62.300 -0.022 0.000 1.026 389 V CB 1.398 33.197 31.823 -0.040 0.000 0.981 389 V HN 0.429 nan 8.190 nan 0.000 0.480 390 T N -0.012 114.520 114.554 -0.036 0.000 2.940 390 T HA 0.351 4.710 4.350 0.015 0.000 0.288 390 T C 0.608 175.301 174.700 -0.012 0.000 1.033 390 T CA -0.763 61.328 62.100 -0.016 0.000 1.033 390 T CB 1.619 70.479 68.868 -0.013 0.000 1.079 390 T HN 0.468 nan 8.240 nan 0.000 0.496 391 D N 0.412 120.825 120.400 0.021 0.000 2.158 391 D HA -0.099 4.550 4.640 0.015 0.000 0.197 391 D C 1.138 177.446 176.300 0.014 0.000 0.995 391 D CA 1.467 55.490 54.000 0.038 0.000 0.846 391 D CB -0.129 40.706 40.800 0.060 0.000 0.941 391 D HN 0.781 nan 8.370 nan 0.000 0.456 392 D N -1.289 119.111 120.400 0.000 0.000 2.342 392 D HA 0.125 4.774 4.640 0.015 0.000 0.221 392 D C 0.124 176.412 176.300 -0.020 0.000 1.101 392 D CA -0.100 53.897 54.000 -0.005 0.000 0.837 392 D CB 0.163 40.961 40.800 -0.004 0.000 0.938 392 D HN 0.074 nan 8.370 nan 0.000 0.508 393 M N -0.271 119.308 119.600 -0.036 0.000 2.247 393 M HA 0.283 4.772 4.480 0.015 0.000 0.326 393 M C 1.533 177.803 176.300 -0.051 0.000 1.134 393 M CA -0.228 55.035 55.300 -0.061 0.000 1.136 393 M CB 1.187 33.725 32.600 -0.103 0.000 1.454 393 M HN -0.174 nan 8.290 nan 0.000 0.467 394 R N 0.961 121.427 120.500 -0.058 0.000 2.115 394 R HA -0.069 4.280 4.340 0.015 0.000 0.230 394 R C 1.847 178.125 176.300 -0.037 0.000 1.111 394 R CA 1.295 57.374 56.100 -0.035 0.000 0.976 394 R CB -0.510 29.771 30.300 -0.031 0.000 0.870 394 R HN 0.734 nan 8.270 nan 0.000 0.445 395 I N -2.640 117.879 120.570 -0.086 0.000 3.001 395 I HA 0.042 4.222 4.170 0.015 0.000 0.268 395 I C 1.880 177.966 176.117 -0.051 0.000 1.267 395 I CA 1.132 62.385 61.300 -0.078 0.000 1.472 395 I CB -0.171 37.728 38.000 -0.168 0.000 1.089 395 I HN -0.072 nan 8.210 nan 0.000 0.468 396 A N 1.184 123.973 122.820 -0.052 0.000 2.132 396 A HA 0.104 4.433 4.320 0.015 0.000 0.213 396 A C 2.276 179.873 177.584 0.021 0.000 1.154 396 A CA 0.546 52.563 52.037 -0.033 0.000 0.753 396 A CB -0.089 18.886 19.000 -0.042 0.000 0.826 396 A HN 0.430 nan 8.150 nan 0.000 0.469 397 K N -0.425 119.997 120.400 0.037 0.000 2.344 397 K HA 0.143 4.472 4.320 0.015 0.000 0.200 397 K C -0.136 176.543 176.600 0.132 0.000 1.132 397 K CA 0.192 56.527 56.287 0.079 0.000 0.935 397 K CB 0.480 33.011 32.500 0.052 0.000 1.089 397 K HN 0.438 nan 8.250 nan 0.000 0.496 398 E N 1.874 122.134 120.200 0.100 0.000 2.266 398 E HA 0.079 4.438 4.350 0.015 0.000 0.277 398 E C -0.907 175.763 176.600 0.117 0.000 1.018 398 E CA -0.267 56.208 56.400 0.125 0.000 0.840 398 E CB 1.587 31.333 29.700 0.077 0.000 1.082 398 E HN 0.070 nan 8.360 nan 0.000 0.395 399 E N 3.011 123.292 120.200 0.135 0.000 2.299 399 E HA -0.004 4.355 4.350 0.015 0.000 0.272 399 E C 0.280 176.943 176.600 0.105 0.000 1.043 399 E CA 0.030 56.481 56.400 0.085 0.000 0.895 399 E CB 0.445 30.153 29.700 0.013 0.000 1.011 399 E HN 0.533 nan 8.360 nan 0.000 0.432 400 I N 4.288 124.930 120.570 0.119 0.000 2.731 400 I HA -0.042 4.137 4.170 0.015 0.000 0.260 400 I C 0.432 176.693 176.117 0.239 0.000 1.138 400 I CA -0.063 61.316 61.300 0.131 0.000 1.461 400 I CB 0.147 38.194 38.000 0.078 0.000 1.128 400 I HN 0.672 nan 8.210 nan 0.000 0.438 401 F N 1.997 121.955 119.950 0.012 0.000 3.067 401 F HA -0.190 4.343 4.527 0.011 0.000 0.279 401 F C 0.447 176.288 175.800 0.068 0.000 0.945 401 F CA 0.654 58.678 58.000 0.040 0.000 0.948 401 F CB -1.272 37.780 39.000 0.086 0.000 0.898 401 F HN 0.165 nan 8.300 nan 0.000 0.746 402 G N -0.484 108.346 108.800 0.051 0.000 2.687 402 G HA2 0.647 4.616 3.960 0.015 0.000 0.291 402 G HA3 0.647 4.616 3.960 0.015 0.000 0.291 402 G C -3.114 171.764 174.900 -0.037 0.000 1.420 402 G CA -0.805 44.310 45.100 0.026 0.000 0.796 402 G HN -0.143 nan 8.290 nan 0.000 0.485 403 P HA 0.345 nan 4.420 nan 0.000 0.237 403 P C -0.740 176.565 177.300 0.009 0.000 1.788 403 P CA -0.160 62.984 63.100 0.074 0.000 1.061 403 P CB 0.375 32.263 31.700 0.313 0.000 1.967 404 V N 2.379 122.179 119.914 -0.191 0.000 2.532 404 V HA 0.278 4.407 4.120 0.015 0.000 0.294 404 V C 0.024 175.993 176.094 -0.208 0.000 1.036 404 V CA -0.599 61.639 62.300 -0.104 0.000 0.876 404 V CB 1.947 33.785 31.823 0.026 0.000 1.012 404 V HN 0.244 nan 8.190 nan 0.000 0.432 405 Q N 3.005 122.690 119.800 -0.192 0.000 2.257 405 Q HA 0.601 4.950 4.340 0.015 0.000 0.255 405 Q C -0.997 175.015 176.000 0.020 0.000 0.920 405 Q CA -0.662 55.039 55.803 -0.171 0.000 0.927 405 Q CB 1.590 30.251 28.738 -0.129 0.000 1.229 405 Q HN 0.689 nan 8.270 nan 0.000 0.433 406 Q N 3.246 123.044 119.800 -0.004 0.000 2.333 406 Q HA 0.522 4.872 4.340 0.015 0.000 0.265 406 Q C -1.141 174.854 176.000 -0.009 0.000 0.989 406 Q CA -0.044 55.777 55.803 0.029 0.000 0.842 406 Q CB 1.779 30.492 28.738 -0.041 0.000 1.262 406 Q HN 0.588 nan 8.270 nan 0.000 0.451 407 I N 4.051 124.653 120.570 0.054 0.000 2.389 407 I HA 0.501 4.681 4.170 0.015 0.000 0.288 407 I C -0.337 175.863 176.117 0.138 0.000 0.999 407 I CA -0.738 60.603 61.300 0.068 0.000 1.129 407 I CB 0.832 38.894 38.000 0.103 0.000 1.288 407 I HN 0.450 nan 8.210 nan 0.000 0.444 408 M N 4.189 123.831 119.600 0.071 0.000 2.662 408 M HA 0.588 5.077 4.480 0.015 0.000 0.310 408 M C -1.007 175.375 176.300 0.137 0.000 1.204 408 M CA -0.941 54.398 55.300 0.064 0.000 0.891 408 M CB 2.355 34.878 32.600 -0.128 0.000 1.732 408 M HN 0.401 nan 8.290 nan 0.000 0.467 409 K N 1.550 121.909 120.400 -0.069 0.000 2.118 409 K HA 0.691 5.020 4.320 0.015 0.000 0.267 409 K C -1.647 175.005 176.600 0.087 0.000 0.991 409 K CA -0.300 55.839 56.287 -0.246 0.000 0.916 409 K CB 1.180 33.358 32.500 -0.536 0.000 1.041 409 K HN 0.664 nan 8.250 nan 0.000 0.455 410 F N 0.596 120.525 119.950 -0.035 0.000 2.631 410 F HA 0.442 4.978 4.527 0.016 0.000 0.308 410 F C -0.147 175.640 175.800 -0.021 0.000 1.097 410 F CA -0.816 57.181 58.000 -0.005 0.000 0.952 410 F CB 1.540 40.556 39.000 0.027 0.000 1.307 410 F HN 0.444 nan 8.300 nan 0.000 0.450 411 K N 0.647 121.148 120.400 0.167 0.000 2.344 411 K HA 0.267 4.597 4.320 0.015 0.000 0.200 411 K C -0.098 176.589 176.600 0.146 0.000 1.132 411 K CA 0.782 57.092 56.287 0.039 0.000 0.935 411 K CB 0.672 33.195 32.500 0.038 0.000 1.089 411 K HN 0.773 nan 8.250 nan 0.000 0.496 412 S N -0.640 115.231 115.700 0.286 0.000 2.632 412 S HA 0.251 4.730 4.470 0.015 0.000 0.289 412 S C 0.576 175.355 174.600 0.298 0.000 1.115 412 S CA -0.885 57.468 58.200 0.255 0.000 0.889 412 S CB 1.838 65.116 63.200 0.131 0.000 1.116 412 S HN 0.122 nan 8.310 nan 0.000 0.486 413 L N 0.885 122.263 121.223 0.259 0.000 2.017 413 L HA -0.001 4.348 4.340 0.015 0.000 0.208 413 L C 1.556 178.452 176.870 0.045 0.000 1.073 413 L CA 2.177 57.146 54.840 0.215 0.000 0.745 413 L CB -0.674 41.498 42.059 0.189 0.000 0.894 413 L HN 0.849 nan 8.230 nan 0.000 0.432 414 D N -0.762 119.657 120.400 0.032 0.000 2.219 414 D HA -0.210 4.439 4.640 0.015 0.000 0.205 414 D C 2.013 178.281 176.300 -0.053 0.000 0.970 414 D CA 1.123 55.114 54.000 -0.015 0.000 0.851 414 D CB -0.036 40.762 40.800 -0.004 0.000 0.943 414 D HN 0.506 nan 8.370 nan 0.000 0.488 415 E N 0.528 120.705 120.200 -0.038 0.000 2.047 415 E HA -0.153 4.207 4.350 0.015 0.000 0.191 415 E C 2.004 178.487 176.600 -0.195 0.000 0.987 415 E CA 0.718 57.077 56.400 -0.068 0.000 0.799 415 E CB -0.031 29.672 29.700 0.006 0.000 0.752 415 E HN 0.141 nan 8.360 nan 0.000 0.449 416 V N 0.873 120.595 119.914 -0.320 0.000 2.667 416 V HA -0.161 3.968 4.120 0.015 0.000 0.252 416 V C 2.206 177.924 176.094 -0.627 0.000 1.065 416 V CA 1.079 62.964 62.300 -0.691 0.000 1.083 416 V CB -0.230 30.771 31.823 -1.370 0.000 0.692 416 V HN 0.285 nan 8.190 nan 0.000 0.468 417 I N -0.469 119.881 120.570 -0.367 0.000 2.252 417 I HA -0.156 4.024 4.170 0.015 0.000 0.245 417 I C 2.627 178.604 176.117 -0.233 0.000 1.102 417 I CA 1.300 62.442 61.300 -0.264 0.000 1.385 417 I CB -0.469 37.443 38.000 -0.146 0.000 1.064 417 I HN 0.187 nan 8.210 nan 0.000 0.414 418 K N 1.353 121.635 120.400 -0.197 0.000 2.032 418 K HA -0.183 4.146 4.320 0.015 0.000 0.209 418 K C 2.257 178.754 176.600 -0.173 0.000 1.048 418 K CA 1.760 57.957 56.287 -0.150 0.000 0.927 418 K CB -0.119 32.316 32.500 -0.109 0.000 0.712 418 K HN 0.292 nan 8.250 nan 0.000 0.441 419 R N -0.373 119.980 120.500 -0.245 0.000 2.090 419 R HA 0.009 4.358 4.340 0.015 0.000 0.228 419 R C 2.347 178.501 176.300 -0.243 0.000 1.110 419 R CA 1.007 56.978 56.100 -0.216 0.000 0.973 419 R CB -0.297 29.868 30.300 -0.225 0.000 0.869 419 R HN 0.164 nan 8.270 nan 0.000 0.440 420 A N 1.345 123.881 122.820 -0.473 0.000 2.019 420 A HA -0.129 4.201 4.320 0.015 0.000 0.219 420 A C 1.480 178.995 177.584 -0.116 0.000 1.164 420 A CA 1.377 53.233 52.037 -0.301 0.000 0.644 420 A CB -0.223 18.534 19.000 -0.405 0.000 0.805 420 A HN 0.209 nan 8.150 nan 0.000 0.449 421 N N -0.469 118.150 118.700 -0.135 0.000 2.373 421 N HA -0.014 4.735 4.740 0.015 0.000 0.181 421 N C 0.208 175.668 175.510 -0.084 0.000 1.082 421 N CA 0.208 53.203 53.050 -0.090 0.000 0.885 421 N CB -0.409 38.022 38.487 -0.094 0.000 0.977 421 N HN 0.569 nan 8.380 nan 0.000 0.462 422 N N 0.763 119.412 118.700 -0.086 0.000 2.739 422 N HA 0.063 4.812 4.740 0.015 0.000 0.266 422 N C -1.194 174.267 175.510 -0.081 0.000 1.168 422 N CA 0.159 53.151 53.050 -0.097 0.000 1.055 422 N CB 0.110 38.551 38.487 -0.076 0.000 1.393 422 N HN -0.110 nan 8.380 nan 0.000 0.514 423 T N 1.136 115.612 114.554 -0.130 0.000 3.033 423 T HA 0.094 4.454 4.350 0.015 0.000 0.362 423 T C -0.629 173.980 174.700 -0.152 0.000 1.723 423 T CA -0.511 61.538 62.100 -0.086 0.000 1.110 423 T CB -0.017 68.884 68.868 0.055 0.000 1.515 423 T HN 0.207 nan 8.240 nan 0.000 0.484 424 Y N 1.805 122.040 120.300 -0.108 0.000 2.490 424 Y HA 0.357 4.915 4.550 0.014 0.000 0.281 424 Y C 0.403 176.229 175.900 -0.125 0.000 1.174 424 Y CA -0.026 57.989 58.100 -0.142 0.000 1.295 424 Y CB 0.018 38.348 38.460 -0.217 0.000 1.062 424 Y HN 0.539 nan 8.280 nan 0.000 0.522 425 Y N -0.453 119.946 120.300 0.165 0.000 2.392 425 Y HA 0.595 5.155 4.550 0.017 0.000 0.323 425 Y C 1.079 177.033 175.900 0.089 0.000 1.291 425 Y CA -1.488 56.683 58.100 0.119 0.000 1.345 425 Y CB 1.247 39.760 38.460 0.088 0.000 1.320 425 Y HN -0.095 nan 8.280 nan 0.000 0.518 426 G N 0.718 109.683 108.800 0.275 0.000 4.529 426 G HA2 0.133 4.103 3.960 0.015 0.000 0.230 426 G HA3 0.133 4.103 3.960 0.015 0.000 0.230 426 G C -0.256 174.676 174.900 0.053 0.000 3.287 426 G CA -0.295 44.879 45.100 0.124 0.000 0.646 426 G HN 0.563 nan 8.290 nan 0.000 0.205 427 L N 0.030 121.260 121.223 0.011 0.000 2.130 427 L HA 0.620 4.969 4.340 0.015 0.000 0.200 427 L C 0.564 177.332 176.870 -0.171 0.000 1.075 427 L CA 1.348 56.161 54.840 -0.045 0.000 0.768 427 L CB 0.451 42.482 42.059 -0.046 0.000 0.933 427 L HN 0.137 nan 8.230 nan 0.000 0.451 428 V N -0.873 118.922 119.914 -0.199 0.000 3.049 428 V HA 0.847 4.976 4.120 0.015 0.000 0.309 428 V C -1.037 174.928 176.094 -0.214 0.000 1.148 428 V CA -0.222 61.865 62.300 -0.355 0.000 0.990 428 V CB 1.636 33.168 31.823 -0.484 0.000 1.039 428 V HN 0.247 nan 8.190 nan 0.000 0.430 429 A N 1.355 124.023 122.820 -0.254 0.000 2.574 429 A HA 0.931 5.260 4.320 0.015 0.000 0.297 429 A C -0.390 177.236 177.584 0.071 0.000 1.062 429 A CA -0.013 52.007 52.037 -0.029 0.000 0.686 429 A CB 1.939 20.893 19.000 -0.077 0.000 1.285 429 A HN 1.381 nan 8.150 nan 0.000 0.403 430 G N -0.448 108.539 108.800 0.311 0.000 2.432 430 G HA2 0.653 4.622 3.960 0.015 0.000 0.331 430 G HA3 0.653 4.622 3.960 0.015 0.000 0.331 430 G C -1.239 173.808 174.900 0.245 0.000 1.170 430 G CA -0.670 44.669 45.100 0.399 0.000 0.943 430 G HN 1.312 nan 8.290 nan 0.000 0.483 431 V N 0.649 120.627 119.914 0.107 0.000 2.711 431 V HA 0.465 4.594 4.120 0.015 0.000 0.304 431 V C -1.504 174.566 176.094 -0.041 0.000 1.097 431 V CA -0.690 61.700 62.300 0.149 0.000 0.906 431 V CB 1.707 33.606 31.823 0.127 0.000 1.015 431 V HN 0.639 nan 8.190 nan 0.000 0.427 432 F N 2.463 122.568 119.950 0.258 0.000 2.445 432 F HA 0.781 5.317 4.527 0.015 0.000 0.348 432 F C 0.227 176.232 175.800 0.341 0.000 1.125 432 F CA -0.340 57.812 58.000 0.254 0.000 0.983 432 F CB 2.174 41.312 39.000 0.230 0.000 1.198 432 F HN 0.512 nan 8.300 nan 0.000 0.436 433 T N 1.945 116.697 114.554 0.330 0.000 3.087 433 T HA 0.235 4.595 4.350 0.015 0.000 0.351 433 T C -0.075 174.701 174.700 0.127 0.000 1.520 433 T CA -0.832 61.409 62.100 0.235 0.000 1.111 433 T CB 1.184 70.109 68.868 0.095 0.000 1.353 433 T HN 0.751 nan 8.240 nan 0.000 0.481 434 K N 2.035 122.499 120.400 0.107 0.000 2.404 434 K HA 0.260 4.589 4.320 0.015 0.000 0.194 434 K C 0.089 176.708 176.600 0.031 0.000 1.023 434 K CA -0.248 56.083 56.287 0.073 0.000 1.094 434 K CB 0.163 32.715 32.500 0.085 0.000 0.841 434 K HN 0.443 nan 8.250 nan 0.000 0.523 435 D N 0.958 121.360 120.400 0.003 0.000 2.277 435 D HA 0.020 4.670 4.640 0.015 0.000 0.249 435 D C 0.872 177.151 176.300 -0.034 0.000 1.134 435 D CA -0.527 53.457 54.000 -0.025 0.000 0.863 435 D CB 1.178 41.942 40.800 -0.060 0.000 1.143 435 D HN 0.062 nan 8.370 nan 0.000 0.458 436 L N 4.165 125.374 121.223 -0.023 0.000 1.970 436 L HA -0.109 4.240 4.340 0.015 0.000 0.212 436 L C 1.528 178.377 176.870 -0.035 0.000 1.071 436 L CA 2.118 56.945 54.840 -0.022 0.000 0.751 436 L CB -0.784 41.267 42.059 -0.013 0.000 0.889 436 L HN 0.695 nan 8.230 nan 0.000 0.432 437 D N -1.033 119.342 120.400 -0.041 0.000 2.117 437 D HA -0.221 4.428 4.640 0.015 0.000 0.197 437 D C 2.210 178.469 176.300 -0.069 0.000 0.987 437 D CA 1.352 55.324 54.000 -0.047 0.000 0.829 437 D CB -0.025 40.749 40.800 -0.044 0.000 0.961 437 D HN 0.269 nan 8.370 nan 0.000 0.460 438 K N -0.179 120.158 120.400 -0.105 0.000 2.009 438 K HA -0.175 4.154 4.320 0.015 0.000 0.210 438 K C 2.148 178.677 176.600 -0.118 0.000 1.049 438 K CA 1.175 57.359 56.287 -0.171 0.000 0.929 438 K CB -0.298 32.018 32.500 -0.308 0.000 0.714 438 K HN 0.170 nan 8.250 nan 0.000 0.440 439 A N 0.743 123.515 122.820 -0.080 0.000 1.892 439 A HA -0.172 4.157 4.320 0.015 0.000 0.218 439 A C 2.331 179.895 177.584 -0.033 0.000 1.188 439 A CA 1.904 53.919 52.037 -0.037 0.000 0.631 439 A CB -0.762 18.222 19.000 -0.028 0.000 0.822 439 A HN 0.158 nan 8.150 nan 0.000 0.447 440 V N 0.257 120.149 119.914 -0.036 0.000 2.283 440 V HA -0.213 3.916 4.120 0.015 0.000 0.243 440 V C 3.040 179.115 176.094 -0.032 0.000 1.039 440 V CA 2.496 64.777 62.300 -0.030 0.000 1.016 440 V CB -1.204 30.604 31.823 -0.026 0.000 0.650 440 V HN 0.855 nan 8.190 nan 0.000 0.449 441 T N -2.311 112.221 114.554 -0.037 0.000 2.867 441 T HA -0.106 4.253 4.350 0.015 0.000 0.268 441 T C 1.776 176.457 174.700 -0.031 0.000 1.057 441 T CA 1.531 63.611 62.100 -0.034 0.000 1.136 441 T CB -0.317 68.528 68.868 -0.037 0.000 0.874 441 T HN 0.215 nan 8.240 nan 0.000 0.466 442 V N 2.666 122.564 119.914 -0.027 0.000 2.407 442 V HA -0.124 4.005 4.120 0.015 0.000 0.245 442 V C 3.198 179.277 176.094 -0.024 0.000 1.041 442 V CA 1.813 64.109 62.300 -0.006 0.000 1.040 442 V CB -0.818 31.039 31.823 0.058 0.000 0.671 442 V HN 0.757 nan 8.190 nan 0.000 0.455 443 S N -0.051 115.631 115.700 -0.030 0.000 2.370 443 S HA -0.227 4.253 4.470 0.015 0.000 0.226 443 S C 2.068 176.625 174.600 -0.073 0.000 1.033 443 S CA 1.836 60.002 58.200 -0.057 0.000 1.011 443 S CB -0.674 62.493 63.200 -0.054 0.000 0.852 443 S HN 0.488 nan 8.310 nan 0.000 0.457 444 S N 2.396 118.065 115.700 -0.051 0.000 2.368 444 S HA 0.102 4.581 4.470 0.015 0.000 0.225 444 S C 2.287 176.861 174.600 -0.043 0.000 1.030 444 S CA 1.055 59.230 58.200 -0.041 0.000 0.999 444 S CB -0.781 62.404 63.200 -0.026 0.000 0.844 444 S HN 0.793 nan 8.310 nan 0.000 0.459 445 A N 0.737 123.530 122.820 -0.046 0.000 2.067 445 A HA 0.188 4.517 4.320 0.015 0.000 0.219 445 A C 0.838 178.378 177.584 -0.074 0.000 1.158 445 A CA 0.561 52.569 52.037 -0.048 0.000 0.661 445 A CB -0.397 18.577 19.000 -0.044 0.000 0.801 445 A HN 0.418 nan 8.150 nan 0.000 0.452 446 L N 0.668 121.826 121.223 -0.108 0.000 2.331 446 L HA 0.140 4.489 4.340 0.015 0.000 0.278 446 L C 0.048 176.777 176.870 -0.236 0.000 1.106 446 L CA -0.272 54.476 54.840 -0.152 0.000 0.824 446 L CB 0.963 42.929 42.059 -0.154 0.000 1.142 446 L HN 0.351 nan 8.230 nan 0.000 0.443 447 Q N 3.841 123.509 119.800 -0.220 0.000 2.844 447 Q HA 0.515 4.865 4.340 0.015 0.000 0.235 447 Q C -0.471 175.171 176.000 -0.596 0.000 1.336 447 Q CA -0.270 55.348 55.803 -0.308 0.000 1.026 447 Q CB 0.732 29.480 28.738 0.017 0.000 1.513 447 Q HN 0.660 nan 8.270 nan 0.000 0.577 448 A N -0.076 122.112 122.820 -1.054 0.000 2.549 448 A HA 0.635 4.964 4.320 0.015 0.000 0.297 448 A C 0.772 177.735 177.584 -1.035 0.000 1.061 448 A CA -0.508 50.999 52.037 -0.884 0.000 0.690 448 A CB 1.232 19.973 19.000 -0.432 0.000 1.287 448 A HN 0.549 nan 8.150 nan 0.000 0.402 449 G N 0.126 108.625 108.800 -0.501 0.000 2.509 449 G HA2 0.332 4.302 3.960 0.015 0.000 0.218 449 G HA3 0.332 4.302 3.960 0.015 0.000 0.218 449 G C 0.449 175.229 174.900 -0.200 0.000 1.124 449 G CA 1.549 46.589 45.100 -0.101 0.000 0.776 449 G HN 0.831 nan 8.290 nan 0.000 0.547 450 T N -0.606 113.735 114.554 -0.355 0.000 2.952 450 T HA 0.523 4.883 4.350 0.015 0.000 0.305 450 T C -1.246 173.102 174.700 -0.586 0.000 1.064 450 T CA -0.395 61.419 62.100 -0.477 0.000 1.008 450 T CB 2.842 71.317 68.868 -0.654 0.000 1.078 450 T HN -0.114 nan 8.240 nan 0.000 0.459 451 V N 3.002 122.612 119.914 -0.507 0.000 2.577 451 V HA 0.511 4.640 4.120 0.015 0.000 0.303 451 V C -1.180 174.743 176.094 -0.285 0.000 1.042 451 V CA -0.970 61.100 62.300 -0.384 0.000 0.872 451 V CB 1.875 33.565 31.823 -0.221 0.000 0.998 451 V HN 0.777 nan 8.190 nan 0.000 0.423 452 W N 3.637 124.842 121.300 -0.159 0.000 2.429 452 W HA 0.684 5.347 4.660 0.005 0.000 0.314 452 W C -0.608 175.760 176.519 -0.251 0.000 1.062 452 W CA -1.009 56.208 57.345 -0.213 0.000 1.211 452 W CB 1.849 31.140 29.460 -0.281 0.000 1.305 452 W HN 0.267 nan 8.180 nan 0.000 0.476 453 V N 5.285 125.163 119.914 -0.060 0.000 2.357 453 V HA 0.170 4.299 4.120 0.015 0.000 0.284 453 V C 0.247 176.138 176.094 -0.339 0.000 1.018 453 V CA -0.846 61.333 62.300 -0.200 0.000 0.841 453 V CB 1.124 32.889 31.823 -0.096 0.000 0.991 453 V HN 0.665 nan 8.190 nan 0.000 0.437 454 N N 1.898 120.193 118.700 -0.676 0.000 2.741 454 N HA -0.176 4.573 4.740 0.015 0.000 0.251 454 N C -0.216 174.968 175.510 -0.543 0.000 1.112 454 N CA 1.332 54.040 53.050 -0.571 0.000 0.750 454 N CB -1.250 37.163 38.487 -0.123 0.000 1.119 454 N HN 1.016 nan 8.380 nan 0.000 0.561 455 C N -4.297 114.517 119.300 -0.810 0.000 3.314 455 C HA 0.840 5.309 4.460 0.015 0.000 0.344 455 C C -0.853 173.793 174.990 -0.572 0.000 1.461 455 C CA -1.286 57.009 59.018 -1.205 0.000 1.249 455 C CB 1.828 29.050 27.740 -0.863 0.000 1.632 455 C HN 0.233 nan 8.230 nan 0.000 0.452 456 Y N -0.460 119.385 120.300 -0.757 0.000 2.638 456 Y HA 0.624 5.186 4.550 0.019 0.000 0.335 456 Y C 0.258 175.763 175.900 -0.659 0.000 1.155 456 Y CA -0.843 57.039 58.100 -0.364 0.000 1.046 456 Y CB 1.193 39.766 38.460 0.188 0.000 1.303 456 Y HN 1.004 nan 8.280 nan 0.000 0.460 457 L N 1.709 122.168 121.223 -1.273 0.000 3.839 457 L HA -0.281 4.068 4.340 0.015 0.000 0.416 457 L C 0.241 176.549 176.870 -0.935 0.000 1.195 457 L CA 0.859 55.146 54.840 -0.921 0.000 0.946 457 L CB -1.554 40.399 42.059 -0.178 0.000 1.891 457 L HN 0.655 nan 8.230 nan 0.000 0.963 458 A N -0.222 121.653 122.820 -1.576 0.000 2.988 458 A HA 0.675 5.004 4.320 0.015 0.000 0.288 458 A C 1.131 178.510 177.584 -0.343 0.000 1.385 458 A CA 0.459 52.017 52.037 -0.798 0.000 1.001 458 A CB -0.098 18.436 19.000 -0.777 0.000 1.071 458 A HN 0.539 nan 8.150 nan 0.000 0.608 459 A N -0.021 122.706 122.820 -0.154 0.000 2.440 459 A HA 0.600 4.929 4.320 0.015 0.000 0.251 459 A C 0.530 178.245 177.584 0.218 0.000 1.089 459 A CA 0.159 52.294 52.037 0.163 0.000 0.779 459 A CB 0.361 19.448 19.000 0.146 0.000 1.022 459 A HN 0.505 nan 8.150 nan 0.000 0.492 460 S N -0.049 115.786 115.700 0.225 0.000 2.667 460 S HA 0.620 5.099 4.470 0.015 0.000 0.292 460 S C 1.067 175.676 174.600 0.014 0.000 1.126 460 S CA 0.088 58.374 58.200 0.143 0.000 0.881 460 S CB 1.660 64.883 63.200 0.039 0.000 1.132 460 S HN 1.395 nan 8.310 nan 0.000 0.492 461 A N 1.258 123.932 122.820 -0.243 0.000 2.014 461 A HA 0.014 4.343 4.320 0.015 0.000 0.218 461 A C 1.620 178.793 177.584 -0.686 0.000 1.163 461 A CA 1.262 53.028 52.037 -0.452 0.000 0.652 461 A CB -0.564 18.110 19.000 -0.542 0.000 0.808 461 A HN 0.726 nan 8.150 nan 0.000 0.449 462 Q N 0.538 120.032 119.800 -0.510 0.000 2.378 462 Q HA 0.052 4.401 4.340 0.015 0.000 0.205 462 Q C 0.574 176.523 176.000 -0.085 0.000 0.954 462 Q CA 0.862 56.436 55.803 -0.382 0.000 0.901 462 Q CB -0.007 28.688 28.738 -0.072 0.000 0.981 462 Q HN 0.693 nan 8.270 nan 0.000 0.483 463 S N 0.401 116.071 115.700 -0.049 0.000 2.501 463 S HA 0.648 5.127 4.470 0.015 0.000 0.301 463 S C -2.688 171.943 174.600 0.052 0.000 1.096 463 S CA -1.880 56.341 58.200 0.036 0.000 1.063 463 S CB 1.767 65.000 63.200 0.055 0.000 1.042 463 S HN -0.130 nan 8.310 nan 0.000 0.494 464 P HA 0.496 nan 4.420 nan 0.000 0.275 464 P C -0.997 176.334 177.300 0.051 0.000 1.227 464 P CA -0.256 62.895 63.100 0.084 0.000 0.781 464 P CB 0.925 32.684 31.700 0.099 0.000 0.906 465 A N 1.657 124.513 122.820 0.059 0.000 2.454 465 A HA 0.929 5.258 4.320 0.015 0.000 0.302 465 A C -0.244 177.364 177.584 0.040 0.000 1.079 465 A CA -0.253 51.799 52.037 0.024 0.000 0.731 465 A CB 1.836 20.852 19.000 0.026 0.000 1.299 465 A HN 0.785 nan 8.150 nan 0.000 0.413 466 G N -0.940 107.874 108.800 0.023 0.000 2.321 466 G HA2 0.583 4.552 3.960 0.015 0.000 0.298 466 G HA3 0.583 4.552 3.960 0.015 0.000 0.298 466 G C -0.373 174.581 174.900 0.091 0.000 1.385 466 G CA 0.105 45.239 45.100 0.057 0.000 0.856 466 G HN 1.549 nan 8.290 nan 0.000 0.584 467 G N -1.088 107.787 108.800 0.125 0.000 2.389 467 G HA2 0.637 4.607 3.960 0.015 0.000 0.317 467 G HA3 0.637 4.607 3.960 0.015 0.000 0.317 467 G C -0.876 174.219 174.900 0.325 0.000 1.137 467 G CA -0.489 44.723 45.100 0.187 0.000 0.870 467 G HN 0.382 nan 8.290 nan 0.000 0.496 468 F N 1.362 121.333 119.950 0.036 0.000 2.370 468 F HA 0.438 4.972 4.527 0.012 0.000 0.324 468 F C 1.444 177.298 175.800 0.089 0.000 1.116 468 F CA -0.660 57.369 58.000 0.049 0.000 1.123 468 F CB 1.327 40.341 39.000 0.023 0.000 1.238 468 F HN 0.666 nan 8.300 nan 0.000 0.536 469 K N 0.627 121.158 120.400 0.218 0.000 1.844 469 K HA -0.326 4.004 4.320 0.015 0.000 0.160 469 K C 0.783 177.498 176.600 0.192 0.000 1.448 469 K CA 1.583 57.989 56.287 0.199 0.000 0.446 469 K CB -1.056 31.588 32.500 0.240 0.000 0.635 469 K HN 0.561 nan 8.250 nan 0.000 0.848 470 M N 1.227 120.947 119.600 0.201 0.000 2.563 470 M HA 0.020 4.509 4.480 0.015 0.000 0.231 470 M C 1.120 177.569 176.300 0.248 0.000 1.136 470 M CA 0.503 55.898 55.300 0.158 0.000 1.026 470 M CB 0.142 32.762 32.600 0.034 0.000 1.597 470 M HN 0.310 nan 8.290 nan 0.000 0.495 471 S N 0.537 116.412 115.700 0.291 0.000 2.603 471 S HA 0.310 4.789 4.470 0.015 0.000 0.220 471 S C 0.855 175.548 174.600 0.154 0.000 0.967 471 S CA 0.456 58.803 58.200 0.246 0.000 0.920 471 S CB -0.011 63.316 63.200 0.212 0.000 0.773 471 S HN 0.759 nan 8.310 nan 0.000 0.529 472 G N 1.132 110.024 108.800 0.153 0.000 2.343 472 G HA2 0.070 4.039 3.960 0.015 0.000 0.562 472 G HA3 0.070 4.039 3.960 0.015 0.000 0.562 472 G C -1.201 173.776 174.900 0.129 0.000 1.269 472 G CA -0.798 44.354 45.100 0.086 0.000 1.011 472 G HN 0.477 nan 8.290 nan 0.000 0.498 473 H N -0.944 118.165 119.070 0.065 0.000 2.895 473 H HA 0.795 5.361 4.556 0.017 0.000 0.373 473 H C 0.426 175.784 175.328 0.049 0.000 1.174 473 H CA -0.305 55.767 56.048 0.040 0.000 1.144 473 H CB 1.583 31.353 29.762 0.014 0.000 1.793 473 H HN 2.699 nan 8.280 nan 0.000 0.551 474 G N 1.205 110.113 108.800 0.181 0.000 2.663 474 G HA2 -0.047 3.922 3.960 0.015 0.000 0.686 474 G HA3 -0.047 3.922 3.960 0.015 0.000 0.686 474 G C -1.350 173.630 174.900 0.133 0.000 1.288 474 G CA -0.907 44.276 45.100 0.140 0.000 0.836 474 G HN 0.757 nan 8.290 nan 0.000 0.584 475 R N 0.185 120.783 120.500 0.163 0.000 2.795 475 R HA 0.601 4.951 4.340 0.015 0.000 0.275 475 R C -0.468 175.921 176.300 0.147 0.000 0.981 475 R CA -0.736 55.467 56.100 0.172 0.000 0.917 475 R CB 1.924 32.389 30.300 0.275 0.000 1.202 475 R HN 0.768 nan 8.270 nan 0.000 0.469 476 E N 2.638 122.917 120.200 0.132 0.000 2.238 476 E HA 0.498 4.858 4.350 0.015 0.000 0.267 476 E C -0.030 176.652 176.600 0.135 0.000 0.887 476 E CA -0.851 55.632 56.400 0.139 0.000 0.769 476 E CB 1.646 31.411 29.700 0.109 0.000 1.187 476 E HN 0.226 nan 8.360 nan 0.000 0.416 477 M N 0.101 119.791 119.600 0.150 0.000 7.319 477 M HA -0.215 4.274 4.480 0.015 0.000 0.157 477 M C 0.543 176.936 176.300 0.156 0.000 0.480 477 M CA 1.561 56.944 55.300 0.137 0.000 1.311 477 M CB -2.150 30.492 32.600 0.069 0.000 0.421 477 M HN 0.986 nan 8.290 nan 0.000 0.190 478 G N 0.156 109.048 108.800 0.153 0.000 2.752 478 G HA2 -0.254 3.716 3.960 0.015 0.000 0.234 478 G HA3 -0.254 3.716 3.960 0.015 0.000 0.234 478 G C 0.445 175.550 174.900 0.341 0.000 1.367 478 G CA 1.089 46.354 45.100 0.275 0.000 0.879 478 G HN 1.206 nan 8.290 nan 0.000 0.563 479 E N -1.277 119.088 120.200 0.274 0.000 2.051 479 E HA -0.166 4.193 4.350 0.015 0.000 0.192 479 E C 2.145 178.660 176.600 -0.142 0.000 0.991 479 E CA 1.774 58.105 56.400 -0.115 0.000 0.799 479 E CB -0.152 29.536 29.700 -0.020 0.000 0.748 479 E HN 0.587 nan 8.360 nan 0.000 0.449 480 Y N 0.456 120.694 120.300 -0.102 0.000 2.145 480 Y HA -0.102 4.454 4.550 0.010 0.000 0.286 480 Y C 2.168 178.064 175.900 -0.007 0.000 1.145 480 Y CA 2.086 60.136 58.100 -0.085 0.000 1.148 480 Y CB -0.595 37.843 38.460 -0.037 0.000 0.981 480 Y HN 0.139 nan 8.280 nan 0.000 0.507 481 G N -0.279 108.624 108.800 0.171 0.000 2.402 481 G HA2 -0.240 3.729 3.960 0.015 0.000 0.216 481 G HA3 -0.240 3.729 3.960 0.015 0.000 0.216 481 G C 1.531 176.504 174.900 0.122 0.000 1.162 481 G CA 1.083 46.269 45.100 0.143 0.000 0.777 481 G HN 0.352 nan 8.290 nan 0.000 0.539 482 I N 0.855 121.474 120.570 0.082 0.000 2.208 482 I HA -0.131 4.048 4.170 0.015 0.000 0.245 482 I C 2.297 178.406 176.117 -0.015 0.000 1.097 482 I CA 1.034 62.354 61.300 0.032 0.000 1.363 482 I CB -0.652 37.242 38.000 -0.177 0.000 1.051 482 I HN 0.172 nan 8.210 nan 0.000 0.413 483 H N -0.331 118.590 119.070 -0.248 0.000 2.521 483 H HA -0.061 4.502 4.556 0.011 0.000 0.286 483 H C 1.909 177.113 175.328 -0.207 0.000 1.034 483 H CA 0.807 56.686 56.048 -0.281 0.000 1.278 483 H CB -0.215 29.298 29.762 -0.416 0.000 1.386 483 H HN 0.406 nan 8.280 nan 0.000 0.567 484 E N -0.442 119.688 120.200 -0.116 0.000 2.472 484 E HA -0.126 4.233 4.350 0.015 0.000 0.200 484 E C 0.102 176.529 176.600 -0.288 0.000 1.046 484 E CA 0.395 56.674 56.400 -0.200 0.000 0.871 484 E CB 0.110 29.674 29.700 -0.226 0.000 0.806 484 E HN 0.582 nan 8.360 nan 0.000 0.533 485 Y N -0.085 120.180 120.300 -0.058 0.000 2.683 485 Y HA 0.095 4.670 4.550 0.042 0.000 0.297 485 Y C 0.443 176.322 175.900 -0.034 0.000 1.147 485 Y CA -0.142 57.939 58.100 -0.032 0.000 1.274 485 Y CB 0.405 38.857 38.460 -0.014 0.000 1.143 485 Y HN -0.085 nan 8.280 nan 0.000 0.527 486 T N -3.405 111.170 114.554 0.035 0.000 2.930 486 T HA 0.650 5.009 4.350 0.015 0.000 0.290 486 T C -0.915 173.814 174.700 0.049 0.000 1.052 486 T CA -0.958 61.174 62.100 0.053 0.000 1.017 486 T CB 2.824 71.722 68.868 0.051 0.000 1.137 486 T HN 0.003 nan 8.240 nan 0.000 0.511 487 E N 0.509 120.746 120.200 0.063 0.000 2.234 487 E HA 0.561 4.920 4.350 0.015 0.000 0.266 487 E C -1.405 175.202 176.600 0.012 0.000 0.877 487 E CA -0.787 55.633 56.400 0.033 0.000 0.758 487 E CB 1.851 31.569 29.700 0.030 0.000 1.170 487 E HN 0.626 nan 8.360 nan 0.000 0.415 488 V N 5.075 124.970 119.914 -0.031 0.000 2.432 488 V HA 0.340 4.470 4.120 0.015 0.000 0.275 488 V C 0.039 176.070 176.094 -0.106 0.000 1.043 488 V CA -0.457 61.771 62.300 -0.120 0.000 0.925 488 V CB 1.151 32.886 31.823 -0.147 0.000 0.985 488 V HN 0.568 nan 8.190 nan 0.000 0.466 489 K N 3.164 123.490 120.400 -0.124 0.000 2.292 489 K HA 0.498 4.827 4.320 0.015 0.000 0.257 489 K C -0.613 175.883 176.600 -0.173 0.000 0.940 489 K CA -0.399 55.815 56.287 -0.121 0.000 0.811 489 K CB 1.621 34.067 32.500 -0.090 0.000 1.120 489 K HN 0.665 nan 8.250 nan 0.000 0.428 490 T N 3.222 117.662 114.554 -0.190 0.000 2.743 490 T HA 0.253 4.613 4.350 0.015 0.000 0.293 490 T C -0.599 173.899 174.700 -0.336 0.000 0.945 490 T CA -0.488 61.459 62.100 -0.254 0.000 1.030 490 T CB 0.964 69.708 68.868 -0.207 0.000 0.912 490 T HN 0.293 nan 8.240 nan 0.000 0.483 491 V N 4.206 123.783 119.914 -0.561 0.000 2.398 491 V HA 0.514 4.644 4.120 0.015 0.000 0.286 491 V C 0.280 175.985 176.094 -0.648 0.000 1.026 491 V CA -0.625 61.287 62.300 -0.647 0.000 0.868 491 V CB 1.793 33.068 31.823 -0.914 0.000 0.982 491 V HN 0.919 nan 8.190 nan 0.000 0.443 492 T N 6.585 120.903 114.554 -0.393 0.000 2.906 492 T HA 0.555 4.914 4.350 0.015 0.000 0.302 492 T C -0.405 174.216 174.700 -0.132 0.000 1.002 492 T CA -0.306 61.614 62.100 -0.299 0.000 0.988 492 T CB 0.780 69.434 68.868 -0.356 0.000 0.972 492 T HN 0.485 nan 8.240 nan 0.000 0.447 493 M N 2.665 122.279 119.600 0.023 0.000 2.294 493 M HA 0.449 4.938 4.480 0.015 0.000 0.335 493 M C 0.093 176.602 176.300 0.349 0.000 1.079 493 M CA -0.921 54.482 55.300 0.171 0.000 0.982 493 M CB 2.079 34.812 32.600 0.221 0.000 1.651 493 M HN 0.316 nan 8.290 nan 0.000 0.437 494 K N 4.430 125.023 120.400 0.320 0.000 2.368 494 K HA 0.456 4.785 4.320 0.015 0.000 0.282 494 K C -0.942 175.733 176.600 0.125 0.000 1.035 494 K CA -0.106 56.328 56.287 0.245 0.000 0.973 494 K CB 0.494 33.096 32.500 0.170 0.000 0.957 494 K HN 0.698 nan 8.250 nan 0.000 0.474 495 I N 0.411 121.007 120.570 0.043 0.000 3.002 495 I HA 0.343 4.522 4.170 0.015 0.000 0.310 495 I C 0.758 176.853 176.117 -0.038 0.000 1.087 495 I CA -0.799 60.517 61.300 0.027 0.000 1.017 495 I CB 2.240 40.276 38.000 0.060 0.000 1.226 495 I HN 0.637 nan 8.210 nan 0.000 0.443 496 S N 0.992 116.677 115.700 -0.025 0.000 2.446 496 S HA 0.038 4.518 4.470 0.015 0.000 0.225 496 S C 0.443 175.015 174.600 -0.046 0.000 1.016 496 S CA 0.717 58.895 58.200 -0.037 0.000 0.943 496 S CB -0.439 62.748 63.200 -0.021 0.000 0.786 496 S HN 0.864 nan 8.310 nan 0.000 0.508 497 E N 0.271 120.446 120.200 -0.040 0.000 2.390 497 E HA 0.589 4.948 4.350 0.015 0.000 0.277 497 E C -1.376 175.204 176.600 -0.033 0.000 0.939 497 E CA -0.969 55.407 56.400 -0.040 0.000 0.769 497 E CB 1.443 31.125 29.700 -0.031 0.000 1.251 497 E HN 0.133 nan 8.360 nan 0.000 0.450 498 K N 3.021 123.403 120.400 -0.030 0.000 2.502 498 K HA 0.413 4.743 4.320 0.015 0.000 0.254 498 K C -1.339 175.257 176.600 -0.007 0.000 0.947 498 K CA -0.698 55.581 56.287 -0.012 0.000 0.834 498 K CB 0.938 33.435 32.500 -0.005 0.000 1.112 498 K HN 0.588 nan 8.250 nan 0.000 0.427 499 N N 1.974 120.670 118.700 -0.006 0.000 2.362 499 N HA 0.150 4.899 4.740 0.015 0.000 0.298 499 N C -0.356 175.157 175.510 0.005 0.000 1.048 499 N CA -0.402 52.646 53.050 -0.004 0.000 0.858 499 N CB 2.020 40.500 38.487 -0.011 0.000 1.218 499 N HN 0.762 nan 8.380 nan 0.000 0.488 500 S N 0.000 115.706 115.700 0.011 0.000 2.498 500 S HA 0.000 4.479 4.470 0.015 0.000 0.327 500 S CA 0.000 58.212 58.200 0.020 0.000 1.107 500 S CB 0.000 63.212 63.200 0.019 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517