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 1gz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.283 0.000 1.302 2 E N 0.486 120.667 120.200 -0.031 0.000 2.331 2 E HA -0.131 4.222 4.350 0.006 0.000 0.199 2 E C 0.632 177.178 176.600 -0.090 0.000 1.008 2 E CA 1.582 57.952 56.400 -0.049 0.000 0.843 2 E CB -0.786 28.885 29.700 -0.048 0.000 0.761 2 E HN 0.646 nan 8.360 nan 0.000 0.507 3 N N -0.579 118.034 118.700 -0.145 0.000 2.521 3 N HA 0.084 4.828 4.740 0.006 0.000 0.188 3 N C -0.694 174.444 175.510 -0.621 0.000 1.146 3 N CA 0.270 53.099 53.050 -0.369 0.000 0.893 3 N CB 0.034 38.220 38.487 -0.501 0.000 0.975 3 N HN 0.046 nan 8.380 nan 0.000 0.451 4 F N 0.256 120.148 119.950 -0.096 0.000 2.540 4 F HA 0.312 4.843 4.527 0.006 0.000 0.317 4 F C -0.010 175.724 175.800 -0.110 0.000 1.104 4 F CA -1.114 56.828 58.000 -0.098 0.000 0.913 4 F CB 1.638 40.572 39.000 -0.110 0.000 1.170 4 F HN -0.185 nan 8.300 nan 0.000 0.450 5 Q N 4.490 124.333 119.800 0.071 0.000 2.340 5 Q HA 0.319 4.663 4.340 0.006 0.000 0.259 5 Q C -1.038 174.950 176.000 -0.020 0.000 0.964 5 Q CA -0.768 55.032 55.803 -0.004 0.000 0.900 5 Q CB 1.084 29.808 28.738 -0.022 0.000 1.228 5 Q HN 0.630 nan 8.270 nan 0.000 0.449 6 K N 2.723 123.062 120.400 -0.101 0.000 2.368 6 K HA 0.073 4.396 4.320 0.006 0.000 0.282 6 K C 0.505 177.065 176.600 -0.067 0.000 1.035 6 K CA -0.315 55.879 56.287 -0.155 0.000 0.973 6 K CB 1.339 33.574 32.500 -0.441 0.000 0.957 6 K HN 0.474 nan 8.250 nan 0.000 0.474 7 V N 2.152 122.057 119.914 -0.015 0.000 2.492 7 V HA -0.066 4.058 4.120 0.006 0.000 0.241 7 V C 0.364 176.488 176.094 0.050 0.000 1.041 7 V CA 1.021 63.321 62.300 0.000 0.000 1.057 7 V CB -0.276 31.526 31.823 -0.033 0.000 0.711 7 V HN 0.965 nan 8.190 nan 0.000 0.468 8 E N -0.321 119.953 120.200 0.122 0.000 2.400 8 E HA 0.269 4.623 4.350 0.006 0.000 0.285 8 E C -1.019 175.759 176.600 0.297 0.000 1.005 8 E CA -0.821 55.686 56.400 0.179 0.000 0.816 8 E CB 1.417 31.181 29.700 0.106 0.000 1.220 8 E HN 0.098 nan 8.360 nan 0.000 0.426 9 K N 3.144 123.707 120.400 0.271 0.000 2.416 9 K HA 0.133 4.456 4.320 0.006 0.000 0.283 9 K C 0.412 177.020 176.600 0.012 0.000 1.037 9 K CA -0.004 56.293 56.287 0.017 0.000 0.995 9 K CB 0.459 32.912 32.500 -0.079 0.000 0.938 9 K HN 0.601 nan 8.250 nan 0.000 0.475 10 I N 2.581 123.140 120.570 -0.017 0.000 2.400 10 I HA 0.047 4.221 4.170 0.006 0.000 0.248 10 I C 1.200 177.309 176.117 -0.013 0.000 1.109 10 I CA 1.025 62.342 61.300 0.029 0.000 1.425 10 I CB 0.178 38.218 38.000 0.066 0.000 1.094 10 I HN 0.928 nan 8.210 nan 0.000 0.425 11 G N 0.208 108.969 108.800 -0.065 0.000 2.333 11 G HA2 0.129 4.093 3.960 0.006 0.000 0.288 11 G HA3 0.129 4.093 3.960 0.006 0.000 0.288 11 G C -1.616 173.260 174.900 -0.040 0.000 1.286 11 G CA -0.755 44.317 45.100 -0.046 0.000 0.865 11 G HN 0.022 nan 8.290 nan 0.000 0.506 12 E N 0.412 120.619 120.200 0.012 0.000 2.092 12 E HA 0.511 4.864 4.350 0.006 0.000 0.271 12 E C 0.479 177.151 176.600 0.120 0.000 0.919 12 E CA -0.417 56.065 56.400 0.137 0.000 0.760 12 E CB 1.961 31.708 29.700 0.078 0.000 1.106 12 E HN 0.749 nan 8.360 nan 0.000 0.408 13 G N 1.609 110.470 108.800 0.101 0.000 2.563 13 G HA2 0.070 4.033 3.960 0.006 0.000 0.283 13 G HA3 0.070 4.033 3.960 0.006 0.000 0.283 13 G C 0.913 175.811 174.900 -0.002 0.000 1.309 13 G CA -0.285 44.821 45.100 0.009 0.000 1.022 13 G HN 0.346 nan 8.290 nan 0.000 0.501 14 T N -0.617 113.831 114.554 -0.177 0.000 2.720 14 T HA -0.165 4.189 4.350 0.006 0.000 0.268 14 T C 1.643 176.084 174.700 -0.433 0.000 1.037 14 T CA 1.949 63.801 62.100 -0.413 0.000 1.144 14 T CB -0.330 68.039 68.868 -0.832 0.000 0.864 14 T HN 0.486 nan 8.240 nan 0.000 0.444 15 Y N 0.353 120.612 120.300 -0.068 0.000 2.444 15 Y HA 0.508 5.062 4.550 0.007 0.000 0.249 15 Y C 1.329 176.921 175.900 -0.514 0.000 1.134 15 Y CA -0.349 57.626 58.100 -0.208 0.000 1.261 15 Y CB 0.993 39.297 38.460 -0.261 0.000 1.143 15 Y HN 0.351 nan 8.280 nan 0.000 0.523 16 G N -0.523 107.835 108.800 -0.737 0.000 2.320 16 G HA2 0.225 4.189 3.960 0.006 0.000 0.297 16 G HA3 0.225 4.189 3.960 0.006 0.000 0.297 16 G C -1.809 172.560 174.900 -0.885 0.000 1.344 16 G CA -0.844 43.416 45.100 -1.401 0.000 0.851 16 G HN -0.129 nan 8.290 nan 0.000 0.567 17 V N -0.643 118.910 119.914 -0.601 0.000 2.963 17 V HA 0.529 4.653 4.120 0.006 0.000 0.306 17 V C 0.124 176.102 176.094 -0.193 0.000 1.077 17 V CA 0.004 62.173 62.300 -0.219 0.000 1.124 17 V CB 1.263 32.981 31.823 -0.174 0.000 0.987 17 V HN 0.859 nan 8.190 nan 0.000 0.487 18 V N 6.852 126.642 119.914 -0.207 0.000 2.487 18 V HA 0.496 4.619 4.120 0.006 0.000 0.298 18 V C -1.019 174.962 176.094 -0.189 0.000 1.028 18 V CA -0.593 61.644 62.300 -0.107 0.000 0.860 18 V CB 1.523 33.325 31.823 -0.035 0.000 0.991 18 V HN 0.823 nan 8.190 nan 0.000 0.427 19 Y N 2.350 122.688 120.300 0.063 0.000 2.446 19 Y HA 0.479 5.032 4.550 0.005 0.000 0.345 19 Y C 0.321 176.257 175.900 0.061 0.000 0.984 19 Y CA -0.769 57.363 58.100 0.054 0.000 1.058 19 Y CB 2.014 40.492 38.460 0.030 0.000 1.220 19 Y HN 0.493 nan 8.280 nan 0.000 0.455 20 K N 2.270 122.811 120.400 0.235 0.000 2.322 20 K HA 0.719 5.043 4.320 0.006 0.000 0.283 20 K C -1.036 175.592 176.600 0.046 0.000 1.042 20 K CA -0.087 56.249 56.287 0.082 0.000 0.958 20 K CB 0.400 32.872 32.500 -0.046 0.000 0.984 20 K HN 0.790 nan 8.250 nan 0.000 0.473 21 A N 4.085 126.902 122.820 -0.006 0.000 2.566 21 A HA 0.535 4.859 4.320 0.006 0.000 0.292 21 A C -1.445 176.169 177.584 0.049 0.000 1.112 21 A CA -0.900 51.151 52.037 0.024 0.000 0.707 21 A CB 1.519 20.539 19.000 0.033 0.000 1.302 21 A HN 0.818 nan 8.150 nan 0.000 0.409 22 R N 1.494 122.045 120.500 0.086 0.000 2.437 22 R HA 0.279 4.622 4.340 0.006 0.000 0.310 22 R C -0.829 175.532 176.300 0.101 0.000 0.955 22 R CA -0.660 55.484 56.100 0.074 0.000 0.851 22 R CB 0.946 31.247 30.300 0.000 0.000 1.161 22 R HN 0.850 nan 8.270 nan 0.000 0.446 23 N N 3.534 122.273 118.700 0.064 0.000 2.468 23 N HA -0.039 4.705 4.740 0.006 0.000 0.265 23 N C 0.107 175.502 175.510 -0.192 0.000 1.199 23 N CA 0.555 53.469 53.050 -0.228 0.000 0.928 23 N CB 1.046 39.424 38.487 -0.182 0.000 1.059 23 N HN 0.639 nan 8.380 nan 0.000 0.467 24 K N 2.732 122.981 120.400 -0.251 0.000 2.283 24 K HA -0.118 4.206 4.320 0.006 0.000 0.202 24 K C 1.285 177.808 176.600 -0.129 0.000 1.048 24 K CA 0.760 56.953 56.287 -0.157 0.000 0.948 24 K CB 0.244 32.651 32.500 -0.155 0.000 0.742 24 K HN 0.423 nan 8.250 nan 0.000 0.458 25 L N 0.034 121.167 121.223 -0.150 0.000 2.362 25 L HA -0.023 4.320 4.340 0.006 0.000 0.204 25 L C 2.147 178.969 176.870 -0.081 0.000 1.060 25 L CA 1.328 56.104 54.840 -0.106 0.000 0.827 25 L CB 0.041 42.034 42.059 -0.110 0.000 1.027 25 L HN 0.119 nan 8.230 nan 0.000 0.474 26 T N -4.408 110.095 114.554 -0.085 0.000 3.037 26 T HA 0.296 4.649 4.350 0.006 0.000 0.251 26 T C 1.498 176.176 174.700 -0.035 0.000 1.079 26 T CA 0.422 62.491 62.100 -0.051 0.000 1.067 26 T CB 0.157 69.002 68.868 -0.039 0.000 0.948 26 T HN 0.524 nan 8.240 nan 0.000 0.496 27 G N 1.282 110.055 108.800 -0.044 0.000 2.179 27 G HA2 -0.277 3.686 3.960 0.006 0.000 0.260 27 G HA3 -0.277 3.686 3.960 0.006 0.000 0.260 27 G C -0.148 174.749 174.900 -0.005 0.000 0.977 27 G CA 0.248 45.332 45.100 -0.027 0.000 0.641 27 G HN 0.822 nan 8.290 nan 0.000 0.533 28 E N 0.262 120.467 120.200 0.009 0.000 2.414 28 E HA 0.382 4.736 4.350 0.006 0.000 0.263 28 E C 0.289 176.919 176.600 0.051 0.000 1.000 28 E CA -0.325 56.098 56.400 0.039 0.000 0.914 28 E CB 0.660 30.398 29.700 0.063 0.000 0.948 28 E HN 0.123 nan 8.360 nan 0.000 0.444 29 V N 5.865 125.795 119.914 0.026 0.000 2.407 29 V HA 0.309 4.432 4.120 0.006 0.000 0.278 29 V C 0.086 176.192 176.094 0.020 0.000 1.037 29 V CA -0.263 62.014 62.300 -0.038 0.000 0.900 29 V CB 1.007 32.740 31.823 -0.151 0.000 0.983 29 V HN 0.547 nan 8.190 nan 0.000 0.459 30 V N 2.368 122.303 119.914 0.035 0.000 3.160 30 V HA 1.014 5.137 4.120 0.006 0.000 0.310 30 V C -0.235 175.960 176.094 0.168 0.000 1.181 30 V CA -1.076 61.307 62.300 0.138 0.000 1.047 30 V CB 1.993 33.886 31.823 0.117 0.000 1.068 30 V HN 0.979 nan 8.190 nan 0.000 0.441 31 A N 2.408 125.385 122.820 0.262 0.000 2.276 31 A HA 0.840 5.164 4.320 0.006 0.000 0.316 31 A C -0.613 177.076 177.584 0.174 0.000 1.229 31 A CA -0.599 51.593 52.037 0.259 0.000 0.851 31 A CB 0.448 19.612 19.000 0.273 0.000 1.165 31 A HN 0.941 nan 8.150 nan 0.000 0.513 32 L N 2.991 124.289 121.223 0.125 0.000 2.287 32 L HA 0.410 4.753 4.340 0.006 0.000 0.287 32 L C -0.190 176.782 176.870 0.170 0.000 1.022 32 L CA -0.322 54.563 54.840 0.076 0.000 0.814 32 L CB 1.663 43.715 42.059 -0.012 0.000 1.217 32 L HN 0.685 nan 8.230 nan 0.000 0.420 33 K N 4.239 124.753 120.400 0.190 0.000 2.425 33 K HA 0.320 4.644 4.320 0.006 0.000 0.259 33 K C -0.670 175.980 176.600 0.084 0.000 0.978 33 K CA -0.741 55.638 56.287 0.152 0.000 0.883 33 K CB 2.428 35.066 32.500 0.230 0.000 1.110 33 K HN 0.371 nan 8.250 nan 0.000 0.436 34 K N 3.928 124.326 120.400 -0.003 0.000 2.298 34 K HA 0.196 4.520 4.320 0.006 0.000 0.280 34 K C -0.397 176.028 176.600 -0.292 0.000 1.032 34 K CA -0.429 55.736 56.287 -0.204 0.000 0.958 34 K CB 0.572 32.962 32.500 -0.183 0.000 0.978 34 K HN 0.435 nan 8.250 nan 0.000 0.472 35 I N 4.490 124.821 120.570 -0.398 0.000 2.359 35 I HA 0.203 4.377 4.170 0.006 0.000 0.284 35 I C 1.083 176.940 176.117 -0.433 0.000 1.018 35 I CA -0.207 60.806 61.300 -0.479 0.000 1.173 35 I CB 0.220 37.764 38.000 -0.761 0.000 1.326 35 I HN 0.750 nan 8.210 nan 0.000 0.462 45 P HA 0.152 nan 4.420 nan 0.000 0.265 45 P C 1.237 178.549 177.300 0.020 0.000 1.187 45 P CA 0.465 63.583 63.100 0.030 0.000 0.766 45 P CB 0.794 32.512 31.700 0.031 0.000 0.820 46 S N 0.687 116.402 115.700 0.026 0.000 2.370 46 S HA -0.230 4.243 4.470 0.006 0.000 0.226 46 S C 1.956 176.557 174.600 0.001 0.000 1.033 46 S CA 1.865 60.077 58.200 0.020 0.000 1.011 46 S CB -1.470 61.744 63.200 0.023 0.000 0.852 46 S HN 0.609 nan 8.310 nan 0.000 0.457 47 T N 1.650 116.203 114.554 -0.000 0.000 2.759 47 T HA -0.046 4.308 4.350 0.006 0.000 0.269 47 T C 1.902 176.580 174.700 -0.037 0.000 1.042 47 T CA 1.822 63.914 62.100 -0.014 0.000 1.140 47 T CB -0.929 67.934 68.868 -0.009 0.000 0.864 47 T HN 0.632 nan 8.240 nan 0.000 0.455 48 A N 1.512 124.315 122.820 -0.029 0.000 1.898 48 A HA 0.081 4.405 4.320 0.006 0.000 0.216 48 A C 2.316 179.854 177.584 -0.077 0.000 1.181 48 A CA 1.283 53.283 52.037 -0.061 0.000 0.620 48 A CB -0.593 18.441 19.000 0.056 0.000 0.819 48 A HN 0.555 nan 8.150 nan 0.000 0.442 49 I N -0.002 120.539 120.570 -0.047 0.000 2.208 49 I HA -0.238 3.935 4.170 0.006 0.000 0.245 49 I C 2.559 178.646 176.117 -0.049 0.000 1.097 49 I CA 1.536 62.803 61.300 -0.055 0.000 1.363 49 I CB -1.237 36.737 38.000 -0.043 0.000 1.051 49 I HN 0.385 nan 8.210 nan 0.000 0.413 50 R N 0.314 120.789 120.500 -0.041 0.000 2.092 50 R HA -0.193 4.151 4.340 0.006 0.000 0.231 50 R C 2.186 178.452 176.300 -0.057 0.000 1.119 50 R CA 1.214 57.292 56.100 -0.037 0.000 0.970 50 R CB -0.255 30.030 30.300 -0.025 0.000 0.864 50 R HN 0.280 nan 8.270 nan 0.000 0.440 51 E N 1.191 121.340 120.200 -0.085 0.000 2.051 51 E HA -0.145 4.208 4.350 0.006 0.000 0.192 51 E C 1.831 178.356 176.600 -0.125 0.000 0.991 51 E CA 1.133 57.467 56.400 -0.110 0.000 0.799 51 E CB -0.057 29.547 29.700 -0.160 0.000 0.748 51 E HN 0.085 nan 8.360 nan 0.000 0.449 52 I N 0.676 121.151 120.570 -0.159 0.000 2.226 52 I HA -0.231 3.942 4.170 0.006 0.000 0.245 52 I C 2.223 178.295 176.117 -0.075 0.000 1.100 52 I CA 1.249 62.469 61.300 -0.133 0.000 1.374 52 I CB -1.302 36.628 38.000 -0.116 0.000 1.057 52 I HN 0.088 nan 8.210 nan 0.000 0.413 53 S N 1.144 116.808 115.700 -0.059 0.000 2.374 53 S HA -0.167 4.306 4.470 0.006 0.000 0.227 53 S C 2.110 176.688 174.600 -0.036 0.000 1.037 53 S CA 1.214 59.390 58.200 -0.039 0.000 1.024 53 S CB -0.449 62.735 63.200 -0.027 0.000 0.861 53 S HN 0.384 nan 8.310 nan 0.000 0.456 54 L N 1.001 122.200 121.223 -0.040 0.000 2.079 54 L HA -0.101 4.243 4.340 0.006 0.000 0.210 54 L C 2.079 178.930 176.870 -0.032 0.000 1.081 54 L CA 0.954 55.772 54.840 -0.036 0.000 0.752 54 L CB -0.586 41.451 42.059 -0.035 0.000 0.896 54 L HN 0.303 nan 8.230 nan 0.000 0.433 55 L N -0.557 120.651 121.223 -0.026 0.000 2.265 55 L HA -0.191 4.153 4.340 0.006 0.000 0.215 55 L C 2.428 179.300 176.870 0.005 0.000 1.117 55 L CA 0.977 55.819 54.840 0.004 0.000 0.782 55 L CB -0.523 41.550 42.059 0.023 0.000 0.914 55 L HN 0.231 nan 8.230 nan 0.000 0.441 56 K N 0.275 120.663 120.400 -0.020 0.000 2.280 56 K HA -0.161 4.162 4.320 0.006 0.000 0.202 56 K C 1.456 178.049 176.600 -0.012 0.000 1.047 56 K CA 1.133 57.407 56.287 -0.023 0.000 0.942 56 K CB 0.007 32.488 32.500 -0.032 0.000 0.739 56 K HN 0.459 nan 8.250 nan 0.000 0.457 57 E N 0.269 120.461 120.200 -0.014 0.000 2.476 57 E HA -0.007 4.347 4.350 0.006 0.000 0.199 57 E C -0.118 176.483 176.600 0.002 0.000 1.021 57 E CA -0.134 56.257 56.400 -0.014 0.000 0.907 57 E CB 0.351 30.033 29.700 -0.029 0.000 0.974 57 E HN 0.016 nan 8.360 nan 0.000 0.489 58 L N 2.482 123.717 121.223 0.020 0.000 2.423 58 L HA 0.171 4.514 4.340 0.006 0.000 0.249 58 L C -1.034 175.945 176.870 0.183 0.000 1.276 58 L CA 0.243 55.150 54.840 0.112 0.000 1.199 58 L CB -0.642 41.446 42.059 0.048 0.000 1.407 58 L HN -0.123 nan 8.230 nan 0.000 0.410 59 N N 1.866 120.622 118.700 0.092 0.000 2.421 59 N HA 0.512 5.256 4.740 0.006 0.000 0.285 59 N C -1.194 174.075 175.510 -0.400 0.000 1.027 59 N CA -0.643 52.356 53.050 -0.086 0.000 0.918 59 N CB 0.959 39.406 38.487 -0.066 0.000 1.152 59 N HN 0.481 nan 8.380 nan 0.000 0.485 60 H N 1.105 119.872 119.070 -0.504 0.000 3.064 60 H HA 0.276 4.836 4.556 0.006 0.000 0.352 60 H C -2.346 172.785 175.328 -0.329 0.000 1.260 60 H CA -1.598 54.059 56.048 -0.651 0.000 1.160 60 H CB 1.943 31.061 29.762 -1.074 0.000 1.879 60 H HN 0.298 nan 8.280 nan 0.000 0.544 61 P HA -0.003 nan 4.420 nan 0.000 0.225 61 P C -0.203 177.026 177.300 -0.119 0.000 1.148 61 P CA 1.144 64.041 63.100 -0.339 0.000 0.779 61 P CB 0.223 31.694 31.700 -0.382 0.000 0.780 62 N N -1.135 117.636 118.700 0.118 0.000 2.251 62 N HA 0.113 4.856 4.740 0.006 0.000 0.217 62 N C -0.421 175.125 175.510 0.061 0.000 1.124 62 N CA -0.030 53.081 53.050 0.101 0.000 0.843 62 N CB 0.317 38.863 38.487 0.099 0.000 1.024 62 N HN 0.013 nan 8.380 nan 0.000 0.501 63 I N 1.458 122.060 120.570 0.054 0.000 2.418 63 I HA 0.239 4.413 4.170 0.006 0.000 0.287 63 I C 0.158 176.305 176.117 0.051 0.000 1.008 63 I CA -0.978 60.344 61.300 0.036 0.000 1.104 63 I CB 1.483 39.477 38.000 -0.009 0.000 1.264 63 I HN -0.240 nan 8.210 nan 0.000 0.438 64 V N 6.389 126.342 119.914 0.065 0.000 2.557 64 V HA -0.069 4.055 4.120 0.006 0.000 0.301 64 V C 0.936 177.148 176.094 0.197 0.000 1.026 64 V CA -0.022 62.325 62.300 0.078 0.000 1.137 64 V CB 0.085 31.905 31.823 -0.004 0.000 0.917 64 V HN 0.673 nan 8.190 nan 0.000 0.484 65 K N 4.524 125.029 120.400 0.175 0.000 2.339 65 K HA 0.233 4.557 4.320 0.006 0.000 0.286 65 K C -0.438 176.299 176.600 0.230 0.000 1.050 65 K CA -0.738 55.645 56.287 0.160 0.000 0.956 65 K CB 0.586 33.133 32.500 0.078 0.000 0.990 65 K HN 0.523 nan 8.250 nan 0.000 0.475 66 L N 7.078 128.376 121.223 0.125 0.000 2.342 66 L HA 0.109 4.453 4.340 0.006 0.000 0.285 66 L C 0.395 177.173 176.870 -0.153 0.000 1.095 66 L CA 0.422 55.137 54.840 -0.209 0.000 0.843 66 L CB 0.289 42.224 42.059 -0.206 0.000 1.201 66 L HN 0.831 nan 8.230 nan 0.000 0.445 67 L N 3.075 124.199 121.223 -0.165 0.000 2.068 67 L HA 0.193 4.536 4.340 0.006 0.000 0.204 67 L C 0.318 177.149 176.870 -0.065 0.000 1.076 67 L CA 0.674 55.476 54.840 -0.064 0.000 0.753 67 L CB -0.158 41.898 42.059 -0.006 0.000 0.910 67 L HN 0.606 nan 8.230 nan 0.000 0.439 68 D N -2.101 118.233 120.400 -0.109 0.000 2.671 68 D HA 0.370 5.014 4.640 0.006 0.000 0.273 68 D C -1.412 174.833 176.300 -0.091 0.000 1.264 68 D CA -0.270 53.693 54.000 -0.061 0.000 0.788 68 D CB 3.424 44.235 40.800 0.018 0.000 1.324 68 D HN -0.373 nan 8.370 nan 0.000 0.424 69 V N 1.619 121.514 119.914 -0.033 0.000 2.487 69 V HA 0.508 4.632 4.120 0.006 0.000 0.298 69 V C -0.099 176.033 176.094 0.063 0.000 1.028 69 V CA -0.575 61.722 62.300 -0.005 0.000 0.860 69 V CB 1.583 33.399 31.823 -0.012 0.000 0.991 69 V HN 0.347 nan 8.190 nan 0.000 0.427 70 I N 4.450 125.091 120.570 0.118 0.000 2.382 70 I HA 0.423 4.597 4.170 0.006 0.000 0.286 70 I C -0.286 176.002 176.117 0.286 0.000 1.002 70 I CA -0.304 61.106 61.300 0.185 0.000 1.135 70 I CB 1.137 39.241 38.000 0.174 0.000 1.288 70 I HN 0.661 nan 8.210 nan 0.000 0.448 71 H N 5.915 125.053 119.070 0.113 0.000 2.638 71 H HA 0.521 5.080 4.556 0.006 0.000 0.317 71 H C -1.241 174.145 175.328 0.096 0.000 1.006 71 H CA -0.531 55.574 56.048 0.094 0.000 1.222 71 H CB 1.063 30.856 29.762 0.051 0.000 1.419 71 H HN 0.644 nan 8.280 nan 0.000 0.489 72 T N 2.205 116.848 114.554 0.148 0.000 2.991 72 T HA 0.154 4.507 4.350 0.006 0.000 0.303 72 T C -0.126 174.587 174.700 0.021 0.000 1.015 72 T CA -1.089 61.037 62.100 0.043 0.000 1.007 72 T CB 1.571 70.507 68.868 0.113 0.000 1.034 72 T HN 0.737 nan 8.240 nan 0.000 0.446 73 E N 2.466 122.629 120.200 -0.062 0.000 2.297 73 E HA -0.246 4.108 4.350 0.006 0.000 0.228 73 E C 0.248 176.834 176.600 -0.024 0.000 1.213 73 E CA 0.433 56.812 56.400 -0.035 0.000 0.712 73 E CB -1.642 28.067 29.700 0.015 0.000 1.202 73 E HN 0.779 nan 8.360 nan 0.000 0.376 74 N N -1.675 116.977 118.700 -0.080 0.000 2.828 74 N HA -0.199 4.544 4.740 0.006 0.000 0.248 74 N C -0.605 174.960 175.510 0.092 0.000 1.044 74 N CA 1.824 54.890 53.050 0.026 0.000 0.851 74 N CB -0.642 37.857 38.487 0.021 0.000 1.136 74 N HN 0.453 nan 8.380 nan 0.000 0.572 75 K N 0.349 120.809 120.400 0.101 0.000 2.259 75 K HA 0.606 4.930 4.320 0.006 0.000 0.252 75 K C -0.528 176.091 176.600 0.031 0.000 0.936 75 K CA -0.760 55.523 56.287 -0.006 0.000 0.810 75 K CB 2.317 34.801 32.500 -0.027 0.000 1.143 75 K HN -0.015 nan 8.250 nan 0.000 0.427 76 L N 3.108 124.167 121.223 -0.274 0.000 2.362 76 L HA 0.475 4.818 4.340 0.006 0.000 0.275 76 L C -1.852 174.738 176.870 -0.467 0.000 0.998 76 L CA -0.398 54.312 54.840 -0.217 0.000 0.820 76 L CB 0.903 42.801 42.059 -0.267 0.000 1.270 76 L HN 0.526 nan 8.230 nan 0.000 0.415 77 Y N 5.014 125.302 120.300 -0.020 0.000 2.391 77 Y HA 0.618 5.171 4.550 0.005 0.000 0.341 77 Y C -0.638 175.229 175.900 -0.056 0.000 0.965 77 Y CA -0.851 57.225 58.100 -0.041 0.000 1.067 77 Y CB 1.788 40.218 38.460 -0.050 0.000 1.199 77 Y HN 0.367 nan 8.280 nan 0.000 0.450 78 L N 4.181 125.458 121.223 0.090 0.000 2.295 78 L HA 0.635 4.979 4.340 0.006 0.000 0.285 78 L C -0.800 176.010 176.870 -0.101 0.000 1.035 78 L CA -1.176 53.636 54.840 -0.046 0.000 0.806 78 L CB 1.384 43.443 42.059 0.000 0.000 1.214 78 L HN 0.351 nan 8.230 nan 0.000 0.426 79 V N 3.549 123.314 119.914 -0.249 0.000 2.350 79 V HA 0.425 4.548 4.120 0.006 0.000 0.276 79 V C -0.348 175.588 176.094 -0.264 0.000 1.028 79 V CA -0.278 61.904 62.300 -0.196 0.000 0.860 79 V CB 1.005 32.729 31.823 -0.165 0.000 0.990 79 V HN 0.409 nan 8.190 nan 0.000 0.453 80 F N 1.499 121.465 119.950 0.028 0.000 2.538 80 F HA 0.432 4.962 4.527 0.006 0.000 0.325 80 F C 0.656 176.497 175.800 0.068 0.000 1.066 80 F CA -0.824 57.205 58.000 0.048 0.000 0.946 80 F CB 1.511 40.541 39.000 0.049 0.000 1.199 80 F HN 0.510 nan 8.300 nan 0.000 0.473 81 E N 1.954 122.330 120.200 0.293 0.000 2.502 81 E HA -0.072 4.282 4.350 0.006 0.000 0.261 81 E C -1.359 175.361 176.600 0.199 0.000 0.974 81 E CA -0.054 56.468 56.400 0.203 0.000 0.936 81 E CB 0.507 30.293 29.700 0.143 0.000 0.926 81 E HN 0.468 nan 8.360 nan 0.000 0.459 82 F N 5.113 125.085 119.950 0.037 0.000 2.408 82 F HA 0.397 4.927 4.527 0.005 0.000 0.344 82 F C -1.263 174.494 175.800 -0.071 0.000 1.112 82 F CA -0.650 57.332 58.000 -0.031 0.000 1.096 82 F CB 0.547 39.506 39.000 -0.067 0.000 1.129 82 F HN 0.357 nan 8.300 nan 0.000 0.486 83 L N 5.546 126.269 121.223 -0.833 0.000 2.323 83 L HA 0.355 4.698 4.340 0.006 0.000 0.265 83 L C 0.296 176.553 176.870 -1.022 0.000 1.012 83 L CA -0.483 53.976 54.840 -0.635 0.000 0.820 83 L CB 1.852 43.723 42.059 -0.313 0.000 1.334 83 L HN 0.629 nan 8.230 nan 0.000 0.427 84 H N -0.940 117.892 119.070 -0.397 0.000 2.544 84 H HA 0.175 4.735 4.556 0.006 0.000 0.269 84 H C -0.123 175.119 175.328 -0.143 0.000 0.970 84 H CA 0.372 56.300 56.048 -0.200 0.000 1.219 84 H CB 0.461 30.241 29.762 0.030 0.000 1.421 84 H HN 0.429 nan 8.280 nan 0.000 0.555 85 Q N 0.758 120.514 119.800 -0.074 0.000 2.418 85 Q HA 0.244 4.587 4.340 0.006 0.000 0.282 85 Q C -1.821 174.123 176.000 -0.094 0.000 1.044 85 Q CA -0.972 54.806 55.803 -0.041 0.000 0.813 85 Q CB 1.806 30.553 28.738 0.016 0.000 1.428 85 Q HN 0.261 nan 8.270 nan 0.000 0.402 86 D N 0.842 121.212 120.400 -0.051 0.000 2.340 86 D HA 0.274 4.918 4.640 0.006 0.000 0.243 86 D C 0.339 176.641 176.300 0.003 0.000 0.988 86 D CA -0.762 53.199 54.000 -0.065 0.000 0.959 86 D CB 0.857 41.616 40.800 -0.069 0.000 1.226 86 D HN 0.466 nan 8.370 nan 0.000 0.509 87 L N 0.507 121.716 121.223 -0.024 0.000 2.141 87 L HA -0.011 4.332 4.340 0.006 0.000 0.209 87 L C 1.982 178.927 176.870 0.125 0.000 1.094 87 L CA 1.731 56.611 54.840 0.068 0.000 0.763 87 L CB -0.751 41.305 42.059 -0.005 0.000 0.908 87 L HN 0.584 nan 8.230 nan 0.000 0.437 88 K N 0.132 120.567 120.400 0.058 0.000 2.002 88 K HA -0.195 4.129 4.320 0.006 0.000 0.209 88 K C 2.040 178.694 176.600 0.091 0.000 1.048 88 K CA 1.856 58.184 56.287 0.068 0.000 0.930 88 K CB -0.153 32.363 32.500 0.027 0.000 0.714 88 K HN 0.285 nan 8.250 nan 0.000 0.438 89 K N -0.791 119.664 120.400 0.091 0.000 2.097 89 K HA -0.128 4.195 4.320 0.006 0.000 0.206 89 K C 2.137 178.831 176.600 0.156 0.000 1.049 89 K CA 1.594 57.944 56.287 0.104 0.000 0.933 89 K CB -0.316 32.238 32.500 0.090 0.000 0.717 89 K HN 0.170 nan 8.250 nan 0.000 0.442 90 F N 1.482 121.460 119.950 0.046 0.000 2.146 90 F HA -0.171 4.359 4.527 0.005 0.000 0.298 90 F C 2.220 178.069 175.800 0.082 0.000 1.096 90 F CA 1.275 59.319 58.000 0.074 0.000 1.275 90 F CB 0.024 39.081 39.000 0.095 0.000 1.008 90 F HN -0.072 nan 8.300 nan 0.000 0.480 91 M N -0.028 119.627 119.600 0.091 0.000 2.117 91 M HA -0.238 4.246 4.480 0.006 0.000 0.262 91 M C 1.677 177.953 176.300 -0.040 0.000 1.065 91 M CA 1.717 57.014 55.300 -0.005 0.000 1.114 91 M CB -0.620 32.031 32.600 0.086 0.000 1.361 91 M HN 0.093 nan 8.290 nan 0.000 0.408 92 D N 0.561 120.965 120.400 0.007 0.000 2.117 92 D HA -0.082 4.562 4.640 0.006 0.000 0.197 92 D C 1.951 178.232 176.300 -0.032 0.000 0.987 92 D CA 1.600 55.602 54.000 0.004 0.000 0.829 92 D CB -0.199 40.620 40.800 0.030 0.000 0.961 92 D HN 0.323 nan 8.370 nan 0.000 0.460 93 A N 0.240 123.032 122.820 -0.047 0.000 2.019 93 A HA -0.091 4.233 4.320 0.006 0.000 0.219 93 A C 2.108 179.608 177.584 -0.140 0.000 1.164 93 A CA 1.277 53.275 52.037 -0.065 0.000 0.644 93 A CB -0.163 18.825 19.000 -0.020 0.000 0.805 93 A HN 0.123 nan 8.150 nan 0.000 0.449 94 S N -0.495 115.055 115.700 -0.250 0.000 2.614 94 S HA 0.401 4.874 4.470 0.006 0.000 0.230 94 S C 1.636 176.149 174.600 -0.145 0.000 0.952 94 S CA 0.315 58.353 58.200 -0.270 0.000 0.949 94 S CB 0.178 63.091 63.200 -0.479 0.000 0.786 94 S HN 0.712 nan 8.310 nan 0.000 0.478 95 A N 1.139 123.902 122.820 -0.095 0.000 2.015 95 A HA 0.035 4.359 4.320 0.006 0.000 0.219 95 A C 1.806 179.361 177.584 -0.049 0.000 1.163 95 A CA 1.022 53.025 52.037 -0.057 0.000 0.646 95 A CB -0.319 18.661 19.000 -0.034 0.000 0.806 95 A HN 0.420 nan 8.150 nan 0.000 0.448 96 L N -1.232 119.960 121.223 -0.052 0.000 2.109 96 L HA -0.019 4.324 4.340 0.006 0.000 0.207 96 L C 2.551 179.395 176.870 -0.043 0.000 1.086 96 L CA 2.370 57.185 54.840 -0.042 0.000 0.760 96 L CB -0.693 41.343 42.059 -0.039 0.000 0.910 96 L HN 0.453 nan 8.230 nan 0.000 0.437 97 T N -1.972 112.550 114.554 -0.054 0.000 2.971 97 T HA 0.450 4.804 4.350 0.006 0.000 0.252 97 T C 0.705 175.378 174.700 -0.045 0.000 1.022 97 T CA 0.520 62.591 62.100 -0.048 0.000 0.980 97 T CB -0.116 68.719 68.868 -0.054 0.000 1.044 97 T HN 0.464 nan 8.240 nan 0.000 0.501 98 G N 1.383 110.149 108.800 -0.057 0.000 2.716 98 G HA2 -0.132 3.832 3.960 0.006 0.000 0.686 98 G HA3 -0.132 3.832 3.960 0.006 0.000 0.686 98 G C -0.573 174.297 174.900 -0.051 0.000 1.337 98 G CA -0.502 44.570 45.100 -0.047 0.000 0.829 98 G HN 0.569 nan 8.290 nan 0.000 0.599 99 I N 2.715 123.266 120.570 -0.031 0.000 2.556 99 I HA 0.182 4.356 4.170 0.006 0.000 0.284 99 I C -1.421 174.715 176.117 0.033 0.000 1.114 99 I CA -1.397 59.910 61.300 0.012 0.000 1.418 99 I CB 0.783 38.849 38.000 0.110 0.000 1.394 99 I HN 0.267 nan 8.210 nan 0.000 0.552 100 P HA -0.047 nan 4.420 nan 0.000 0.266 100 P C 0.547 177.861 177.300 0.024 0.000 1.195 100 P CA -0.292 62.817 63.100 0.016 0.000 0.768 100 P CB 0.649 32.353 31.700 0.006 0.000 0.838 101 L N 6.672 127.914 121.223 0.031 0.000 2.043 101 L HA -0.120 4.224 4.340 0.006 0.000 0.212 101 L C -0.942 175.936 176.870 0.013 0.000 1.075 101 L CA 2.572 57.447 54.840 0.058 0.000 0.752 101 L CB -2.015 40.084 42.059 0.065 0.000 0.891 101 L HN 0.388 nan 8.230 nan 0.000 0.432 102 P HA -0.156 nan 4.420 nan 0.000 0.218 102 P C 1.849 179.095 177.300 -0.091 0.000 1.149 102 P CA 1.054 64.110 63.100 -0.073 0.000 0.817 102 P CB -0.041 31.619 31.700 -0.068 0.000 0.785 103 L N -0.858 120.302 121.223 -0.106 0.000 2.072 103 L HA -0.046 4.297 4.340 0.006 0.000 0.205 103 L C 2.138 178.849 176.870 -0.265 0.000 1.079 103 L CA 1.522 56.211 54.840 -0.252 0.000 0.752 103 L CB -1.121 40.794 42.059 -0.241 0.000 0.906 103 L HN -0.137 nan 8.230 nan 0.000 0.436 104 I N -0.348 120.200 120.570 -0.037 0.000 2.163 104 I HA -0.366 3.807 4.170 0.006 0.000 0.243 104 I C 2.557 178.768 176.117 0.158 0.000 1.085 104 I CA 1.745 63.124 61.300 0.130 0.000 1.347 104 I CB -0.473 37.672 38.000 0.241 0.000 1.044 104 I HN 0.318 nan 8.210 nan 0.000 0.408 105 K N 0.603 121.066 120.400 0.105 0.000 2.057 105 K HA -0.219 4.104 4.320 0.006 0.000 0.207 105 K C 2.387 179.091 176.600 0.172 0.000 1.049 105 K CA 1.845 58.192 56.287 0.101 0.000 0.931 105 K CB -0.127 32.255 32.500 -0.198 0.000 0.714 105 K HN 0.136 nan 8.250 nan 0.000 0.440 106 S N -0.419 115.315 115.700 0.056 0.000 2.359 106 S HA -0.176 4.298 4.470 0.006 0.000 0.224 106 S C 1.934 176.691 174.600 0.262 0.000 1.035 106 S CA 1.168 59.433 58.200 0.107 0.000 1.018 106 S CB -0.396 62.797 63.200 -0.012 0.000 0.876 106 S HN 0.389 nan 8.310 nan 0.000 0.448 107 Y N 1.109 121.468 120.300 0.099 0.000 2.145 107 Y HA -0.015 4.539 4.550 0.006 0.000 0.286 107 Y C 2.334 178.271 175.900 0.062 0.000 1.145 107 Y CA 0.639 58.778 58.100 0.066 0.000 1.148 107 Y CB -1.349 37.150 38.460 0.064 0.000 0.981 107 Y HN 0.304 nan 8.280 nan 0.000 0.507 108 L N -0.670 120.708 121.223 0.257 0.000 2.046 108 L HA -0.214 4.130 4.340 0.006 0.000 0.208 108 L C 2.309 179.246 176.870 0.112 0.000 1.077 108 L CA 1.517 56.445 54.840 0.147 0.000 0.747 108 L CB -1.111 40.977 42.059 0.048 0.000 0.896 108 L HN 0.177 nan 8.230 nan 0.000 0.432 109 F N -0.228 119.661 119.950 -0.102 0.000 2.134 109 F HA -0.276 4.255 4.527 0.006 0.000 0.299 109 F C 2.458 178.111 175.800 -0.244 0.000 1.097 109 F CA 1.783 59.496 58.000 -0.478 0.000 1.264 109 F CB -0.044 38.675 39.000 -0.469 0.000 1.001 109 F HN 0.192 nan 8.300 nan 0.000 0.479 110 Q N 0.352 120.108 119.800 -0.073 0.000 2.079 110 Q HA -0.188 4.155 4.340 0.006 0.000 0.200 110 Q C 2.297 178.216 176.000 -0.134 0.000 0.974 110 Q CA 1.888 57.615 55.803 -0.126 0.000 0.840 110 Q CB -0.284 28.469 28.738 0.024 0.000 0.898 110 Q HN 0.493 nan 8.270 nan 0.000 0.430 111 L N 0.308 121.485 121.223 -0.076 0.000 2.046 111 L HA -0.209 4.135 4.340 0.006 0.000 0.208 111 L C 2.291 179.094 176.870 -0.111 0.000 1.077 111 L CA 0.914 55.711 54.840 -0.072 0.000 0.747 111 L CB -0.422 41.617 42.059 -0.033 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.432 112 L N -0.765 120.370 121.223 -0.147 0.000 2.083 112 L HA -0.245 4.099 4.340 0.006 0.000 0.209 112 L C 2.688 179.412 176.870 -0.242 0.000 1.083 112 L CA 1.255 55.995 54.840 -0.168 0.000 0.752 112 L CB -0.448 41.510 42.059 -0.168 0.000 0.899 112 L HN 0.344 nan 8.230 nan 0.000 0.433 113 Q N -0.496 119.106 119.800 -0.330 0.000 2.079 113 Q HA -0.133 4.210 4.340 0.006 0.000 0.200 113 Q C 2.345 178.114 176.000 -0.385 0.000 0.974 113 Q CA 1.377 56.991 55.803 -0.315 0.000 0.840 113 Q CB -0.369 28.201 28.738 -0.280 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 0.904 109.498 108.800 -0.344 0.000 2.418 114 G HA2 -0.224 3.739 3.960 0.006 0.000 0.217 114 G HA3 -0.224 3.739 3.960 0.006 0.000 0.217 114 G C 1.395 176.071 174.900 -0.374 0.000 1.158 114 G CA 0.475 45.313 45.100 -0.437 0.000 0.771 114 G HN 0.169 nan 8.290 nan 0.000 0.545 115 L N 0.622 121.683 121.223 -0.271 0.000 2.046 115 L HA -0.100 4.244 4.340 0.006 0.000 0.208 115 L C 3.437 180.010 176.870 -0.494 0.000 1.077 115 L CA 1.076 55.663 54.840 -0.422 0.000 0.747 115 L CB -0.455 41.407 42.059 -0.329 0.000 0.896 115 L HN 0.330 nan 8.230 nan 0.000 0.432 116 A N -0.156 122.505 122.820 -0.265 0.000 1.902 116 A HA -0.278 4.045 4.320 0.006 0.000 0.217 116 A C 2.175 179.685 177.584 -0.125 0.000 1.181 116 A CA 1.592 53.547 52.037 -0.136 0.000 0.623 116 A CB -0.832 18.111 19.000 -0.094 0.000 0.818 116 A HN 0.421 nan 8.150 nan 0.000 0.443 117 F N 0.411 120.166 119.950 -0.324 0.000 2.075 117 F HA -0.262 4.268 4.527 0.006 0.000 0.297 117 F C 2.469 178.195 175.800 -0.123 0.000 1.113 117 F CA 2.138 59.992 58.000 -0.243 0.000 1.218 117 F CB -0.510 38.209 39.000 -0.469 0.000 0.984 117 F HN 0.293 nan 8.300 nan 0.000 0.472 118 C N 0.081 119.195 119.300 -0.311 0.000 2.440 118 C HA -0.151 4.312 4.460 0.006 0.000 0.278 118 C C 2.576 177.547 174.990 -0.032 0.000 1.295 118 C CA 1.325 60.153 59.018 -0.316 0.000 1.738 118 C CB -1.856 25.507 27.740 -0.629 0.000 1.987 118 C HN 0.558 nan 8.230 nan 0.000 0.492 119 H N 0.928 119.966 119.070 -0.054 0.000 2.421 119 H HA -0.124 4.436 4.556 0.006 0.000 0.298 119 H C 2.457 177.730 175.328 -0.093 0.000 1.087 119 H CA 1.382 57.428 56.048 -0.003 0.000 1.330 119 H CB -0.017 29.771 29.762 0.043 0.000 1.388 119 H HN 0.609 nan 8.280 nan 0.000 0.526 120 S N 0.398 116.043 115.700 -0.091 0.000 2.419 120 S HA -0.178 4.296 4.470 0.006 0.000 0.233 120 S C 1.278 175.625 174.600 -0.423 0.000 1.016 120 S CA 1.182 59.225 58.200 -0.263 0.000 0.974 120 S CB -0.345 62.642 63.200 -0.356 0.000 0.786 120 S HN 0.558 nan 8.310 nan 0.000 0.492 121 H N 1.157 120.102 119.070 -0.208 0.000 2.526 121 H HA 0.406 4.966 4.556 0.006 0.000 0.274 121 H C 0.183 175.468 175.328 -0.071 0.000 0.999 121 H CA -0.115 55.830 56.048 -0.170 0.000 1.157 121 H CB 0.251 29.845 29.762 -0.281 0.000 1.407 121 H HN 0.071 nan 8.280 nan 0.000 0.568 122 R N -0.668 119.858 120.500 0.044 0.000 3.651 122 R HA -0.120 4.223 4.340 0.006 0.000 0.292 122 R C -1.122 175.242 176.300 0.106 0.000 1.161 122 R CA 0.237 56.372 56.100 0.059 0.000 0.787 122 R CB -3.012 27.302 30.300 0.023 0.000 1.249 122 R HN 0.145 nan 8.270 nan 0.000 0.476 123 V N 2.001 122.022 119.914 0.178 0.000 2.459 123 V HA 0.587 4.711 4.120 0.006 0.000 0.295 123 V C 0.912 177.280 176.094 0.457 0.000 1.029 123 V CA -0.819 61.629 62.300 0.247 0.000 0.874 123 V CB 1.968 33.922 31.823 0.219 0.000 0.985 123 V HN 0.245 nan 8.190 nan 0.000 0.438 124 L N 1.397 122.833 121.223 0.356 0.000 2.313 124 L HA 0.667 5.011 4.340 0.006 0.000 0.268 124 L C 0.967 177.852 176.870 0.024 0.000 1.010 124 L CA -0.737 54.318 54.840 0.359 0.000 0.814 124 L CB 1.084 43.275 42.059 0.219 0.000 1.304 124 L HN 0.584 nan 8.230 nan 0.000 0.441 125 H N -0.042 118.761 119.070 -0.445 0.000 2.320 125 H HA 0.175 4.735 4.556 0.006 0.000 0.309 125 H C 1.350 176.539 175.328 -0.232 0.000 1.057 125 H CA 1.238 56.826 56.048 -0.767 0.000 1.374 125 H CB 0.400 29.476 29.762 -1.144 0.000 1.421 125 H HN 0.734 nan 8.280 nan 0.000 0.532 126 R N -0.652 119.939 120.500 0.152 0.000 3.749 126 R HA -0.186 4.158 4.340 0.006 0.000 0.476 126 R C -0.863 175.539 176.300 0.171 0.000 0.814 126 R CA 1.349 57.538 56.100 0.149 0.000 1.494 126 R CB -1.586 28.801 30.300 0.145 0.000 2.164 126 R HN 0.546 nan 8.270 nan 0.000 0.473 127 D N 0.405 121.012 120.400 0.345 0.000 2.992 127 D HA 0.274 4.918 4.640 0.006 0.000 0.372 127 D C -0.301 175.957 176.300 -0.071 0.000 1.374 127 D CA -0.209 53.896 54.000 0.175 0.000 0.769 127 D CB 0.205 41.112 40.800 0.178 0.000 1.215 127 D HN 0.165 nan 8.370 nan 0.000 0.473 128 L N 1.669 122.695 121.223 -0.329 0.000 2.490 128 L HA 0.232 4.575 4.340 0.006 0.000 0.274 128 L C 0.620 177.281 176.870 -0.349 0.000 1.201 128 L CA 0.580 55.108 54.840 -0.520 0.000 0.869 128 L CB 0.400 42.234 42.059 -0.376 0.000 1.123 128 L HN 0.173 nan 8.230 nan 0.000 0.484 129 K N 1.808 121.947 120.400 -0.435 0.000 2.625 129 K HA 0.358 4.682 4.320 0.006 0.000 0.284 129 K C -2.844 173.497 176.600 -0.432 0.000 0.984 129 K CA -1.538 54.374 56.287 -0.624 0.000 0.865 129 K CB 1.352 33.652 32.500 -0.334 0.000 1.468 129 K HN -0.055 nan 8.250 nan 0.000 0.407 130 P HA -0.191 nan 4.420 nan 0.000 0.216 130 P C 0.979 178.199 177.300 -0.132 0.000 1.150 130 P CA 1.361 64.350 63.100 -0.186 0.000 0.843 130 P CB 0.183 31.839 31.700 -0.074 0.000 0.787 131 Q N -0.729 118.996 119.800 -0.126 0.000 2.291 131 Q HA -0.126 4.218 4.340 0.006 0.000 0.206 131 Q C 1.266 177.199 176.000 -0.112 0.000 0.976 131 Q CA 1.191 56.935 55.803 -0.098 0.000 0.875 131 Q CB -0.532 28.154 28.738 -0.087 0.000 0.927 131 Q HN 0.593 nan 8.270 nan 0.000 0.450 132 N N -0.649 117.970 118.700 -0.135 0.000 2.251 132 N HA 0.114 4.858 4.740 0.006 0.000 0.217 132 N C -0.461 174.970 175.510 -0.132 0.000 1.124 132 N CA -0.156 52.823 53.050 -0.118 0.000 0.843 132 N CB 0.376 38.824 38.487 -0.064 0.000 1.024 132 N HN 0.047 nan 8.380 nan 0.000 0.501 133 L N 1.888 123.020 121.223 -0.151 0.000 2.294 133 L HA 0.485 4.829 4.340 0.006 0.000 0.283 133 L C -0.535 176.226 176.870 -0.181 0.000 1.015 133 L CA -0.637 54.105 54.840 -0.163 0.000 0.831 133 L CB 1.531 43.485 42.059 -0.175 0.000 1.217 133 L HN 0.053 nan 8.230 nan 0.000 0.420 134 L N 5.238 126.349 121.223 -0.187 0.000 2.325 134 L HA 0.659 5.003 4.340 0.006 0.000 0.278 134 L C -0.130 176.598 176.870 -0.235 0.000 1.023 134 L CA -0.759 53.961 54.840 -0.200 0.000 0.811 134 L CB 2.023 43.965 42.059 -0.195 0.000 1.249 134 L HN 0.556 nan 8.230 nan 0.000 0.431 135 I N -0.216 120.212 120.570 -0.236 0.000 2.740 135 I HA 0.648 4.821 4.170 0.006 0.000 0.303 135 I C -0.967 175.059 176.117 -0.151 0.000 1.044 135 I CA -0.679 60.468 61.300 -0.255 0.000 1.064 135 I CB 2.181 39.957 38.000 -0.373 0.000 1.249 135 I HN 0.633 nan 8.210 nan 0.000 0.433 136 N N 1.015 119.652 118.700 -0.105 0.000 2.653 136 N HA 0.356 5.100 4.740 0.006 0.000 0.294 136 N C 0.564 176.047 175.510 -0.045 0.000 1.305 136 N CA -0.139 52.887 53.050 -0.041 0.000 0.827 136 N CB 0.714 39.198 38.487 -0.005 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.401 111.133 114.554 -0.034 0.000 3.007 137 T HA -0.013 4.340 4.350 0.006 0.000 0.270 137 T C 0.494 175.181 174.700 -0.022 0.000 1.107 137 T CA 0.885 62.960 62.100 -0.042 0.000 1.118 137 T CB -0.272 68.562 68.868 -0.057 0.000 0.889 137 T HN 0.511 nan 8.240 nan 0.000 0.506 138 E N 1.028 121.222 120.200 -0.009 0.000 2.479 138 E HA 0.258 4.612 4.350 0.006 0.000 0.193 138 E C 1.655 178.266 176.600 0.017 0.000 1.049 138 E CA 0.527 56.927 56.400 0.001 0.000 0.870 138 E CB -0.068 29.633 29.700 0.001 0.000 0.944 138 E HN 0.724 nan 8.360 nan 0.000 0.492 139 G N 1.005 109.826 108.800 0.034 0.000 2.157 139 G HA2 -0.262 3.702 3.960 0.006 0.000 0.239 139 G HA3 -0.262 3.702 3.960 0.006 0.000 0.239 139 G C 0.495 175.490 174.900 0.158 0.000 0.982 139 G CA 0.124 45.279 45.100 0.091 0.000 0.650 139 G HN 0.528 nan 8.290 nan 0.000 0.527 140 A N -0.387 122.474 122.820 0.068 0.000 2.322 140 A HA 0.842 5.166 4.320 0.006 0.000 0.269 140 A C 0.060 177.604 177.584 -0.066 0.000 1.094 140 A CA 0.146 52.201 52.037 0.029 0.000 0.807 140 A CB 0.957 19.948 19.000 -0.015 0.000 1.047 140 A HN 1.365 nan 8.150 nan 0.000 0.487 141 I N 0.180 120.673 120.570 -0.129 0.000 2.647 141 I HA 0.556 4.729 4.170 0.006 0.000 0.295 141 I C -0.943 175.078 176.117 -0.160 0.000 1.078 141 I CA -0.628 60.498 61.300 -0.290 0.000 1.048 141 I CB 1.863 39.495 38.000 -0.613 0.000 1.239 141 I HN 0.716 nan 8.210 nan 0.000 0.421 142 K N 6.733 127.042 120.400 -0.151 0.000 2.469 142 K HA 0.512 4.835 4.320 0.006 0.000 0.254 142 K C -1.696 174.868 176.600 -0.059 0.000 0.939 142 K CA -0.835 55.405 56.287 -0.078 0.000 0.812 142 K CB 2.596 35.059 32.500 -0.061 0.000 1.301 142 K HN 0.400 nan 8.250 nan 0.000 0.433 143 L N 2.144 123.379 121.223 0.020 0.000 2.281 143 L HA 0.395 4.738 4.340 0.006 0.000 0.285 143 L C 0.071 177.018 176.870 0.128 0.000 1.074 143 L CA -0.197 54.705 54.840 0.103 0.000 0.817 143 L CB 1.283 43.527 42.059 0.308 0.000 1.168 143 L HN 0.704 nan 8.230 nan 0.000 0.434 144 A N 1.790 124.641 122.820 0.052 0.000 2.295 144 A HA 0.590 4.913 4.320 0.006 0.000 0.318 144 A C 0.180 177.805 177.584 0.069 0.000 1.134 144 A CA -0.389 51.615 52.037 -0.055 0.000 0.827 144 A CB 0.517 19.411 19.000 -0.176 0.000 1.136 144 A HN 0.839 nan 8.150 nan 0.000 0.493 145 D N -1.335 118.997 120.400 -0.114 0.000 3.041 145 D HA -0.167 4.476 4.640 0.006 0.000 0.220 145 D C -0.395 175.792 176.300 -0.187 0.000 1.157 145 D CA 1.215 55.180 54.000 -0.058 0.000 0.876 145 D CB -1.957 38.855 40.800 0.020 0.000 1.107 145 D HN 0.476 nan 8.370 nan 0.000 0.422 146 F N 0.602 120.482 119.950 -0.117 0.000 2.578 146 F HA 0.345 4.875 4.527 0.006 0.000 0.376 146 F C 1.925 177.641 175.800 -0.139 0.000 1.085 146 F CA 2.002 59.901 58.000 -0.168 0.000 1.260 146 F CB 0.730 39.774 39.000 0.075 0.000 1.095 146 F HN 0.188 nan 8.300 nan 0.000 0.573 147 G N 4.358 113.102 108.800 -0.094 0.000 2.205 147 G HA2 -0.325 3.639 3.960 0.006 0.000 0.261 147 G HA3 -0.325 3.639 3.960 0.006 0.000 0.261 147 G C 0.992 175.809 174.900 -0.139 0.000 0.980 147 G CA 0.474 45.566 45.100 -0.012 0.000 0.632 147 G HN 0.642 nan 8.290 nan 0.000 0.533 148 L N 0.095 121.218 121.223 -0.167 0.000 2.156 148 L HA 0.134 4.478 4.340 0.006 0.000 0.208 148 L C 3.261 180.040 176.870 -0.151 0.000 1.095 148 L CA 1.459 56.172 54.840 -0.212 0.000 0.770 148 L CB -0.732 41.362 42.059 0.057 0.000 0.914 148 L HN 0.401 nan 8.230 nan 0.000 0.439 149 A N 0.590 123.395 122.820 -0.024 0.000 1.908 149 A HA -0.260 4.064 4.320 0.006 0.000 0.218 149 A C 2.458 180.052 177.584 0.017 0.000 1.181 149 A CA 1.905 53.991 52.037 0.082 0.000 0.627 149 A CB -0.550 18.498 19.000 0.080 0.000 0.818 149 A HN 0.348 nan 8.150 nan 0.000 0.445 150 R N -0.575 119.897 120.500 -0.047 0.000 2.092 150 R HA -0.024 4.320 4.340 0.006 0.000 0.231 150 R C 2.235 178.453 176.300 -0.137 0.000 1.119 150 R CA 1.301 57.371 56.100 -0.051 0.000 0.970 150 R CB -0.351 29.925 30.300 -0.040 0.000 0.864 150 R HN 0.441 nan 8.270 nan 0.000 0.440 151 A N -0.407 122.222 122.820 -0.319 0.000 1.930 151 A HA -0.054 4.270 4.320 0.006 0.000 0.217 151 A C 1.425 178.747 177.584 -0.437 0.000 1.175 151 A CA 1.073 52.778 52.037 -0.553 0.000 0.627 151 A CB -0.194 18.171 19.000 -1.058 0.000 0.815 151 A HN 0.454 nan 8.150 nan 0.000 0.443 152 F N -1.746 118.124 119.950 -0.134 0.000 2.798 152 F HA 0.436 4.967 4.527 0.007 0.000 0.328 152 F C 1.217 177.025 175.800 0.013 0.000 1.098 152 F CA 0.104 58.008 58.000 -0.160 0.000 1.172 152 F CB 0.629 39.313 39.000 -0.526 0.000 1.072 152 F HN 0.455 nan 8.300 nan 0.000 0.555 153 G N 1.278 110.203 108.800 0.208 0.000 2.781 153 G HA2 -0.108 3.856 3.960 0.006 0.000 0.683 153 G HA3 -0.108 3.856 3.960 0.006 0.000 0.683 153 G C -1.225 173.852 174.900 0.296 0.000 1.390 153 G CA -0.984 44.243 45.100 0.213 0.000 0.850 153 G HN -0.000 nan 8.290 nan 0.000 0.557 154 V N 3.604 123.638 119.914 0.200 0.000 2.334 154 V HA 0.585 4.709 4.120 0.006 0.000 0.281 154 V C -0.936 175.218 176.094 0.100 0.000 1.016 154 V CA -0.575 61.816 62.300 0.151 0.000 0.832 154 V CB 1.234 33.122 31.823 0.109 0.000 0.999 154 V HN 0.897 nan 8.190 nan 0.000 0.439 155 P HA 0.359 nan 4.420 nan 0.000 0.278 155 P C 0.900 178.211 177.300 0.018 0.000 1.266 155 P CA -0.346 62.784 63.100 0.050 0.000 0.807 155 P CB 1.758 33.484 31.700 0.043 0.000 1.094 156 V N -0.269 119.657 119.914 0.019 0.000 2.379 156 V HA -0.061 4.062 4.120 0.006 0.000 0.245 156 V C 1.186 177.276 176.094 -0.008 0.000 1.044 156 V CA 1.564 63.868 62.300 0.006 0.000 1.036 156 V CB -0.659 31.172 31.823 0.012 0.000 0.664 156 V HN 0.529 nan 8.190 nan 0.000 0.453 157 R N 0.270 120.770 120.500 -0.002 0.000 2.740 157 R HA 0.473 4.817 4.340 0.006 0.000 0.282 157 R C 0.094 176.370 176.300 -0.040 0.000 0.969 157 R CA -0.172 55.920 56.100 -0.014 0.000 0.918 157 R CB 1.149 31.468 30.300 0.030 0.000 1.175 157 R HN 0.402 nan 8.270 nan 0.000 0.464 158 T N -1.348 113.157 114.554 -0.083 0.000 2.698 158 T HA 0.009 4.363 4.350 0.006 0.000 0.295 158 T C 1.516 176.140 174.700 -0.127 0.000 1.007 158 T CA -0.119 61.931 62.100 -0.084 0.000 0.980 158 T CB 0.129 68.944 68.868 -0.087 0.000 1.036 158 T HN 0.643 nan 8.240 nan 0.000 0.526 159 Y N -0.178 119.999 120.300 -0.206 0.000 2.333 159 Y HA 0.042 4.597 4.550 0.008 0.000 0.290 159 Y C 1.895 177.540 175.900 -0.424 0.000 1.144 159 Y CA 1.103 59.060 58.100 -0.239 0.000 1.228 159 Y CB -1.582 36.787 38.460 -0.152 0.000 0.985 159 Y HN 0.699 nan 8.280 nan 0.000 0.542 160 T N -3.318 110.541 114.554 -1.158 0.000 3.214 160 T HA 0.231 4.585 4.350 0.006 0.000 0.264 160 T C 0.015 174.356 174.700 -0.598 0.000 1.012 160 T CA 0.189 61.701 62.100 -0.980 0.000 0.901 160 T CB -0.713 67.630 68.868 -0.876 0.000 1.070 160 T HN 0.663 nan 8.240 nan 0.000 0.561 161 H N -0.792 118.152 119.070 -0.209 0.000 3.428 161 H HA -0.138 4.420 4.556 0.004 0.000 0.204 161 H C 0.262 175.525 175.328 -0.109 0.000 1.078 161 H CA 1.064 57.039 56.048 -0.121 0.000 1.183 161 H CB -1.644 28.061 29.762 -0.096 0.000 1.132 161 H HN 0.717 nan 8.280 nan 0.000 0.323 162 E N 1.735 121.879 120.200 -0.094 0.000 2.414 162 E HA 0.283 4.637 4.350 0.006 0.000 0.263 162 E C 0.146 176.705 176.600 -0.069 0.000 1.000 162 E CA -0.124 56.228 56.400 -0.081 0.000 0.914 162 E CB 0.806 30.438 29.700 -0.113 0.000 0.948 162 E HN 0.106 nan 8.360 nan 0.000 0.444 163 V N 5.114 124.991 119.914 -0.062 0.000 2.529 163 V HA -0.024 4.099 4.120 0.006 0.000 0.292 163 V C 0.151 176.188 176.094 -0.096 0.000 1.028 163 V CA -0.240 62.022 62.300 -0.064 0.000 1.074 163 V CB 1.079 32.869 31.823 -0.056 0.000 0.958 163 V HN 0.468 nan 8.190 nan 0.000 0.481 164 V N 5.045 124.910 119.914 -0.082 0.000 2.470 164 V HA 0.081 4.204 4.120 0.006 0.000 0.276 164 V C 0.890 176.921 176.094 -0.105 0.000 1.040 164 V CA 0.190 62.435 62.300 -0.092 0.000 1.008 164 V CB 1.260 33.043 31.823 -0.067 0.000 0.990 164 V HN 1.024 nan 8.190 nan 0.000 0.477 165 T N 5.343 119.803 114.554 -0.158 0.000 2.926 165 T HA 0.219 4.573 4.350 0.006 0.000 0.307 165 T C 0.880 175.528 174.700 -0.087 0.000 1.059 165 T CA -0.016 61.933 62.100 -0.251 0.000 1.122 165 T CB 0.184 68.777 68.868 -0.457 0.000 0.972 165 T HN 0.538 nan 8.240 nan 0.000 0.545 166 L N 3.415 124.617 121.223 -0.035 0.000 2.640 166 L HA 0.186 4.530 4.340 0.006 0.000 0.230 166 L C 1.548 178.532 176.870 0.190 0.000 1.123 166 L CA -0.310 54.583 54.840 0.088 0.000 0.900 166 L CB -0.061 42.055 42.059 0.096 0.000 1.146 166 L HN 0.686 nan 8.230 nan 0.000 0.484 167 W N -0.169 121.032 121.300 -0.165 0.000 2.392 167 W HA -0.140 4.524 4.660 0.006 0.000 0.279 167 W C 1.530 177.783 176.519 -0.444 0.000 1.225 167 W CA 0.488 57.598 57.345 -0.390 0.000 1.233 167 W CB -0.851 28.167 29.460 -0.736 0.000 1.122 167 W HN 0.209 nan 8.180 nan 0.000 0.561 168 Y N -0.730 119.804 120.300 0.389 0.000 2.555 168 Y HA 0.270 4.823 4.550 0.005 0.000 0.259 168 Y C 1.170 177.293 175.900 0.372 0.000 1.179 168 Y CA -0.733 57.583 58.100 0.360 0.000 1.230 168 Y CB -0.525 38.068 38.460 0.221 0.000 1.146 168 Y HN -0.306 nan 8.280 nan 0.000 0.526 169 R N 1.852 122.536 120.500 0.305 0.000 2.340 169 R HA 0.571 4.914 4.340 0.006 0.000 0.300 169 R C 0.153 176.387 176.300 -0.109 0.000 1.069 169 R CA -0.271 55.896 56.100 0.111 0.000 0.984 169 R CB 0.475 30.790 30.300 0.025 0.000 1.003 169 R HN 0.229 nan 8.270 nan 0.000 0.459 170 A N 6.382 129.003 122.820 -0.331 0.000 2.483 170 A HA 0.196 4.519 4.320 0.006 0.000 0.238 170 A C -1.559 175.638 177.584 -0.646 0.000 1.070 170 A CA -1.240 50.252 52.037 -0.909 0.000 0.770 170 A CB 0.162 18.882 19.000 -0.468 0.000 1.008 170 A HN 0.771 nan 8.150 nan 0.000 0.497 171 P HA -0.206 nan 4.420 nan 0.000 0.217 171 P C 1.027 178.393 177.300 0.110 0.000 1.150 171 P CA 1.563 64.546 63.100 -0.195 0.000 0.832 171 P CB 0.043 31.756 31.700 0.022 0.000 0.787 172 E N 0.706 121.000 120.200 0.157 0.000 2.204 172 E HA -0.139 4.214 4.350 0.006 0.000 0.195 172 E C 2.124 178.799 176.600 0.125 0.000 0.990 172 E CA 0.944 57.530 56.400 0.310 0.000 0.821 172 E CB -1.200 28.720 29.700 0.366 0.000 0.750 172 E HN 0.316 nan 8.360 nan 0.000 0.477 173 I N 0.980 121.515 120.570 -0.058 0.000 2.202 173 I HA -0.231 3.943 4.170 0.006 0.000 0.242 173 I C 2.684 178.781 176.117 -0.033 0.000 1.091 173 I CA 0.851 62.075 61.300 -0.127 0.000 1.368 173 I CB -0.302 37.490 38.000 -0.347 0.000 1.058 173 I HN 0.010 nan 8.210 nan 0.000 0.410 174 L N 0.299 121.495 121.223 -0.046 0.000 2.131 174 L HA -0.183 4.161 4.340 0.006 0.000 0.210 174 L C 2.179 179.075 176.870 0.042 0.000 1.092 174 L CA 1.183 56.008 54.840 -0.025 0.000 0.759 174 L CB -0.341 41.676 42.059 -0.070 0.000 0.903 174 L HN 0.289 nan 8.230 nan 0.000 0.435 175 L N -0.737 120.545 121.223 0.098 0.000 2.591 175 L HA 0.240 4.584 4.340 0.006 0.000 0.228 175 L C 1.019 177.949 176.870 0.099 0.000 1.133 175 L CA 0.116 55.039 54.840 0.139 0.000 0.880 175 L CB -0.560 41.596 42.059 0.162 0.000 1.033 175 L HN 0.395 nan 8.230 nan 0.000 0.450 179 Y N 2.292 122.524 120.300 -0.113 0.000 2.685 179 Y HA 0.245 4.799 4.550 0.006 0.000 0.339 179 Y C 0.109 175.923 175.900 -0.144 0.000 0.961 179 Y CA -1.477 56.507 58.100 -0.193 0.000 1.330 179 Y CB 0.029 38.443 38.460 -0.076 0.000 1.269 179 Y HN -0.019 nan 8.280 nan 0.000 0.566 180 Y N -0.312 120.075 120.300 0.144 0.000 2.459 180 Y HA 0.394 4.947 4.550 0.006 0.000 0.349 180 Y C 0.563 176.520 175.900 0.094 0.000 1.266 180 Y CA -1.003 57.165 58.100 0.113 0.000 1.483 180 Y CB 0.269 38.779 38.460 0.083 0.000 1.362 180 Y HN 0.138 nan 8.280 nan 0.000 0.628 181 S N -0.878 114.993 115.700 0.286 0.000 2.806 181 S HA 0.328 4.802 4.470 0.006 0.000 0.315 181 S C 0.970 175.623 174.600 0.088 0.000 1.127 181 S CA -0.267 58.014 58.200 0.135 0.000 0.918 181 S CB 0.832 64.086 63.200 0.090 0.000 1.240 181 S HN 1.011 nan 8.310 nan 0.000 0.552 182 T N -1.652 112.853 114.554 -0.082 0.000 2.897 182 T HA -0.075 4.279 4.350 0.006 0.000 0.271 182 T C 1.911 176.518 174.700 -0.155 0.000 1.084 182 T CA 1.314 63.191 62.100 -0.373 0.000 1.123 182 T CB -1.117 67.237 68.868 -0.858 0.000 0.865 182 T HN 1.010 nan 8.240 nan 0.000 0.496 183 A N 1.739 124.562 122.820 0.005 0.000 2.076 183 A HA 0.064 4.387 4.320 0.006 0.000 0.220 183 A C 2.672 180.357 177.584 0.169 0.000 1.160 183 A CA 1.602 53.702 52.037 0.106 0.000 0.653 183 A CB -1.077 17.988 19.000 0.107 0.000 0.801 183 A HN 0.878 nan 8.150 nan 0.000 0.455 184 V N -2.231 117.769 119.914 0.144 0.000 2.626 184 V HA -0.185 3.939 4.120 0.006 0.000 0.252 184 V C 1.584 177.812 176.094 0.223 0.000 1.067 184 V CA 2.315 64.701 62.300 0.144 0.000 1.081 184 V CB -0.705 31.134 31.823 0.027 0.000 0.686 184 V HN 0.405 nan 8.190 nan 0.000 0.468 185 D N 0.554 121.094 120.400 0.234 0.000 2.183 185 D HA 0.000 4.644 4.640 0.006 0.000 0.203 185 D C 2.253 178.711 176.300 0.263 0.000 0.969 185 D CA 1.217 55.374 54.000 0.262 0.000 0.842 185 D CB -0.024 41.008 40.800 0.386 0.000 0.957 185 D HN 0.415 nan 8.370 nan 0.000 0.484 186 I N 0.586 121.326 120.570 0.284 0.000 2.179 186 I HA -0.226 3.948 4.170 0.006 0.000 0.242 186 I C 2.420 178.668 176.117 0.220 0.000 1.088 186 I CA 0.801 62.237 61.300 0.227 0.000 1.357 186 I CB -0.961 37.166 38.000 0.211 0.000 1.051 186 I HN 0.266 nan 8.210 nan 0.000 0.409 187 W N 2.324 123.686 121.300 0.103 0.000 2.317 187 W HA -0.262 4.401 4.660 0.005 0.000 0.318 187 W C 2.628 179.236 176.519 0.149 0.000 1.227 187 W CA 2.144 59.554 57.345 0.108 0.000 1.269 187 W CB -0.433 29.083 29.460 0.093 0.000 1.155 187 W HN 0.113 nan 8.180 nan 0.000 0.484 188 S N 1.216 117.158 115.700 0.403 0.000 2.370 188 S HA -0.247 4.227 4.470 0.006 0.000 0.226 188 S C 1.708 176.408 174.600 0.166 0.000 1.033 188 S CA 1.630 60.029 58.200 0.332 0.000 1.011 188 S CB -0.958 62.394 63.200 0.252 0.000 0.852 188 S HN 0.250 nan 8.310 nan 0.000 0.457 189 L N 2.089 123.377 121.223 0.109 0.000 2.141 189 L HA 0.065 4.409 4.340 0.006 0.000 0.209 189 L C 2.241 179.162 176.870 0.085 0.000 1.094 189 L CA 1.756 56.638 54.840 0.071 0.000 0.763 189 L CB -1.300 40.797 42.059 0.064 0.000 0.908 189 L HN 0.313 nan 8.230 nan 0.000 0.437 190 G N -1.471 107.344 108.800 0.026 0.000 2.422 190 G HA2 -0.256 3.708 3.960 0.006 0.000 0.218 190 G HA3 -0.256 3.708 3.960 0.006 0.000 0.218 190 G C 1.599 176.464 174.900 -0.058 0.000 1.146 190 G CA 0.945 46.037 45.100 -0.014 0.000 0.769 190 G HN 0.519 nan 8.290 nan 0.000 0.547 191 C N 0.378 119.625 119.300 -0.087 0.000 2.425 191 C HA 0.038 4.502 4.460 0.006 0.000 0.277 191 C C 2.821 177.890 174.990 0.132 0.000 1.280 191 C CA 0.437 59.446 59.018 -0.015 0.000 1.744 191 C CB -0.945 26.898 27.740 0.170 0.000 1.989 191 C HN 0.475 nan 8.230 nan 0.000 0.491 192 I N -0.031 120.656 120.570 0.194 0.000 2.252 192 I HA -0.202 3.972 4.170 0.006 0.000 0.245 192 I C 2.394 178.631 176.117 0.200 0.000 1.102 192 I CA 1.603 63.005 61.300 0.171 0.000 1.385 192 I CB -0.573 37.452 38.000 0.042 0.000 1.064 192 I HN 0.367 nan 8.210 nan 0.000 0.414 193 F N 1.895 121.848 119.950 0.004 0.000 2.095 193 F HA -0.343 4.188 4.527 0.006 0.000 0.298 193 F C 2.600 178.375 175.800 -0.042 0.000 1.104 193 F CA 1.396 59.392 58.000 -0.006 0.000 1.232 193 F CB -0.003 38.964 39.000 -0.054 0.000 0.987 193 F HN 0.053 nan 8.300 nan 0.000 0.475 194 A N -0.002 122.719 122.820 -0.165 0.000 1.908 194 A HA -0.286 4.038 4.320 0.006 0.000 0.218 194 A C 2.082 179.574 177.584 -0.154 0.000 1.181 194 A CA 1.925 53.776 52.037 -0.310 0.000 0.627 194 A CB -1.018 17.790 19.000 -0.321 0.000 0.818 194 A HN 0.643 nan 8.150 nan 0.000 0.445 195 E N -0.634 119.542 120.200 -0.041 0.000 2.072 195 E HA -0.177 4.176 4.350 0.006 0.000 0.191 195 E C 2.059 178.685 176.600 0.043 0.000 0.985 195 E CA 1.278 57.685 56.400 0.011 0.000 0.801 195 E CB -0.207 29.561 29.700 0.113 0.000 0.750 195 E HN 0.657 nan 8.360 nan 0.000 0.452 196 M N 0.056 119.718 119.600 0.103 0.000 2.108 196 M HA -0.171 4.312 4.480 0.006 0.000 0.261 196 M C 2.301 178.649 176.300 0.079 0.000 1.066 196 M CA 1.094 56.474 55.300 0.133 0.000 1.107 196 M CB -0.064 32.678 32.600 0.237 0.000 1.356 196 M HN 0.102 nan 8.290 nan 0.000 0.406 197 V N 0.144 120.076 119.914 0.030 0.000 2.307 197 V HA -0.217 3.906 4.120 0.006 0.000 0.245 197 V C 2.567 178.633 176.094 -0.047 0.000 1.045 197 V CA 2.347 64.634 62.300 -0.023 0.000 1.024 197 V CB -1.059 30.676 31.823 -0.146 0.000 0.651 197 V HN 0.633 nan 8.190 nan 0.000 0.449 198 T N -2.874 111.636 114.554 -0.074 0.000 3.067 198 T HA 0.008 4.361 4.350 0.006 0.000 0.257 198 T C 1.079 175.746 174.700 -0.055 0.000 1.105 198 T CA 0.366 62.419 62.100 -0.078 0.000 1.104 198 T CB -0.113 68.686 68.868 -0.114 0.000 0.925 198 T HN 0.514 nan 8.240 nan 0.000 0.498 199 R N -0.212 120.268 120.500 -0.033 0.000 3.776 199 R HA -0.116 4.228 4.340 0.006 0.000 0.312 199 R C -0.010 176.274 176.300 -0.025 0.000 1.181 199 R CA 0.672 56.761 56.100 -0.018 0.000 0.836 199 R CB -2.133 28.153 30.300 -0.024 0.000 1.324 199 R HN 0.555 nan 8.270 nan 0.000 0.501 200 R N 0.071 120.544 120.500 -0.046 0.000 2.604 200 R HA 0.586 4.929 4.340 0.006 0.000 0.270 200 R C -0.914 175.322 176.300 -0.108 0.000 1.052 200 R CA 0.074 56.131 56.100 -0.072 0.000 0.902 200 R CB 1.567 31.804 30.300 -0.105 0.000 1.233 200 R HN 0.191 nan 8.270 nan 0.000 0.455 201 A N 3.239 125.979 122.820 -0.133 0.000 2.561 201 A HA 0.026 4.350 4.320 0.006 0.000 0.234 201 A C 0.811 178.187 177.584 -0.347 0.000 1.055 201 A CA -0.121 51.788 52.037 -0.213 0.000 0.756 201 A CB 0.254 18.983 19.000 -0.450 0.000 0.986 201 A HN 0.762 nan 8.150 nan 0.000 0.505 202 L N 1.829 122.814 121.223 -0.398 0.000 2.044 202 L HA 0.199 4.543 4.340 0.006 0.000 0.205 202 L C 0.484 176.914 176.870 -0.734 0.000 1.075 202 L CA 1.766 56.212 54.840 -0.656 0.000 0.747 202 L CB -0.239 41.286 42.059 -0.889 0.000 0.903 202 L HN 0.637 nan 8.230 nan 0.000 0.435 203 F N 1.116 120.878 119.950 -0.313 0.000 2.622 203 F HA 0.362 4.892 4.527 0.006 0.000 0.338 203 F C -2.067 173.379 175.800 -0.590 0.000 1.334 203 F CA -1.591 56.218 58.000 -0.318 0.000 1.179 203 F CB 0.771 39.692 39.000 -0.132 0.000 1.471 203 F HN 0.007 nan 8.300 nan 0.000 0.576 204 P HA 0.124 nan 4.420 nan 0.000 0.225 204 P C 0.489 177.381 177.300 -0.681 0.000 1.813 204 P CA 0.245 62.381 63.100 -1.608 0.000 1.013 204 P CB 0.372 31.171 31.700 -1.502 0.000 1.961 205 G N 2.066 110.707 108.800 -0.266 0.000 2.527 205 G HA2 0.189 4.153 3.960 0.006 0.000 0.248 205 G HA3 0.189 4.153 3.960 0.006 0.000 0.248 205 G C 0.412 175.431 174.900 0.198 0.000 1.231 205 G CA -0.375 44.724 45.100 -0.000 0.000 0.838 205 G HN 0.331 nan 8.290 nan 0.000 0.570 206 D N -1.745 118.712 120.400 0.095 0.000 2.535 206 D HA 0.171 4.815 4.640 0.006 0.000 0.229 206 D C 0.546 176.869 176.300 0.038 0.000 1.238 206 D CA 0.171 54.236 54.000 0.108 0.000 0.824 206 D CB 0.120 40.975 40.800 0.092 0.000 1.045 206 D HN 0.493 nan 8.370 nan 0.000 0.500 207 S N -1.703 113.999 115.700 0.002 0.000 2.611 207 S HA 0.279 4.753 4.470 0.006 0.000 0.268 207 S C 0.461 175.017 174.600 -0.075 0.000 1.156 207 S CA -0.804 57.374 58.200 -0.037 0.000 0.817 207 S CB 1.531 64.695 63.200 -0.059 0.000 1.122 207 S HN -0.137 nan 8.310 nan 0.000 0.466 208 E N -0.142 120.003 120.200 -0.091 0.000 2.077 208 E HA -0.095 4.258 4.350 0.006 0.000 0.193 208 E C 1.565 178.025 176.600 -0.233 0.000 0.989 208 E CA 1.298 57.624 56.400 -0.124 0.000 0.800 208 E CB -0.239 29.405 29.700 -0.094 0.000 0.746 208 E HN 0.545 nan 8.360 nan 0.000 0.452 209 I N 1.703 122.096 120.570 -0.295 0.000 2.394 209 I HA -0.215 3.959 4.170 0.006 0.000 0.251 209 I C 1.869 177.619 176.117 -0.611 0.000 1.136 209 I CA 1.415 62.374 61.300 -0.570 0.000 1.425 209 I CB -0.108 37.544 38.000 -0.580 0.000 1.079 209 I HN -0.017 nan 8.210 nan 0.000 0.425 210 D N -0.787 119.417 120.400 -0.327 0.000 2.144 210 D HA -0.256 4.387 4.640 0.006 0.000 0.200 210 D C 2.140 178.313 176.300 -0.212 0.000 0.978 210 D CA 1.042 54.913 54.000 -0.214 0.000 0.833 210 D CB -0.006 40.729 40.800 -0.108 0.000 0.961 210 D HN 0.293 nan 8.370 nan 0.000 0.470 211 Q N 0.097 119.778 119.800 -0.198 0.000 2.030 211 Q HA -0.095 4.248 4.340 0.006 0.000 0.204 211 Q C 2.200 178.012 176.000 -0.313 0.000 0.986 211 Q CA 1.452 57.148 55.803 -0.177 0.000 0.843 211 Q CB -0.522 28.157 28.738 -0.099 0.000 0.904 211 Q HN 0.407 nan 8.270 nan 0.000 0.420 212 L N -0.688 120.277 121.223 -0.430 0.000 2.012 212 L HA -0.178 4.166 4.340 0.006 0.000 0.210 212 L C 2.320 178.689 176.870 -0.835 0.000 1.073 212 L CA 1.444 55.869 54.840 -0.692 0.000 0.748 212 L CB -0.469 41.098 42.059 -0.820 0.000 0.891 212 L HN 0.335 nan 8.230 nan 0.000 0.431 213 F N -0.606 118.906 119.950 -0.730 0.000 2.234 213 F HA -0.165 4.366 4.527 0.006 0.000 0.299 213 F C 2.708 178.169 175.800 -0.566 0.000 1.087 213 F CA 0.209 57.847 58.000 -0.603 0.000 1.340 213 F CB -0.150 38.677 39.000 -0.289 0.000 1.031 213 F HN 0.030 nan 8.300 nan 0.000 0.500 214 R N 0.663 121.009 120.500 -0.258 0.000 2.081 214 R HA -0.142 4.202 4.340 0.006 0.000 0.235 214 R C 2.115 178.243 176.300 -0.286 0.000 1.131 214 R CA 1.347 57.315 56.100 -0.219 0.000 0.960 214 R CB -0.411 29.827 30.300 -0.103 0.000 0.856 214 R HN 0.304 nan 8.270 nan 0.000 0.436 215 I N 0.057 120.306 120.570 -0.535 0.000 2.163 215 I HA -0.307 3.867 4.170 0.006 0.000 0.243 215 I C 2.018 178.149 176.117 0.024 0.000 1.085 215 I CA 1.623 62.538 61.300 -0.643 0.000 1.347 215 I CB -0.339 37.400 38.000 -0.435 0.000 1.044 215 I HN 0.151 nan 8.210 nan 0.000 0.408 216 F N 0.515 120.447 119.950 -0.030 0.000 2.171 216 F HA -0.172 4.360 4.527 0.007 0.000 0.300 216 F C 2.744 178.546 175.800 0.003 0.000 1.090 216 F CA 0.514 58.590 58.000 0.125 0.000 1.293 216 F CB -0.358 38.788 39.000 0.243 0.000 1.013 216 F HN -0.030 nan 8.300 nan 0.000 0.486 217 R N -0.260 120.136 120.500 -0.173 0.000 2.148 217 R HA -0.080 4.264 4.340 0.006 0.000 0.227 217 R C 1.928 178.161 176.300 -0.112 0.000 1.103 217 R CA 1.538 57.391 56.100 -0.412 0.000 0.983 217 R CB -0.403 29.440 30.300 -0.760 0.000 0.874 217 R HN 0.200 nan 8.270 nan 0.000 0.451 218 T N 0.481 115.037 114.554 0.002 0.000 2.953 218 T HA 0.122 4.475 4.350 0.006 0.000 0.247 218 T C 1.572 176.276 174.700 0.008 0.000 1.029 218 T CA 0.567 62.683 62.100 0.026 0.000 1.144 218 T CB 0.225 69.212 68.868 0.198 0.000 0.870 218 T HN 0.086 nan 8.240 nan 0.000 0.446 219 L N 0.596 121.886 121.223 0.112 0.000 2.607 219 L HA 0.392 4.735 4.340 0.006 0.000 0.228 219 L C 1.092 178.125 176.870 0.272 0.000 1.123 219 L CA -0.280 54.627 54.840 0.113 0.000 0.890 219 L CB -0.320 41.764 42.059 0.043 0.000 1.103 219 L HN 0.417 nan 8.230 nan 0.000 0.468 220 G N 0.246 109.215 108.800 0.282 0.000 2.721 220 G HA2 -0.194 3.770 3.960 0.006 0.000 0.686 220 G HA3 -0.194 3.770 3.960 0.006 0.000 0.686 220 G C -0.260 174.794 174.900 0.257 0.000 1.236 220 G CA -0.849 44.417 45.100 0.277 0.000 0.786 220 G HN -0.057 nan 8.290 nan 0.000 0.616 221 T N 4.744 119.361 114.554 0.105 0.000 2.853 221 T HA 0.461 4.815 4.350 0.006 0.000 0.298 221 T C -1.323 173.177 174.700 -0.332 0.000 0.978 221 T CA 0.262 62.177 62.100 -0.308 0.000 1.152 221 T CB 1.078 69.816 68.868 -0.218 0.000 0.914 221 T HN 0.638 nan 8.240 nan 0.000 0.539 222 P HA 0.289 nan 4.420 nan 0.000 0.275 222 P C -0.921 176.250 177.300 -0.215 0.000 1.228 222 P CA -0.354 62.458 63.100 -0.481 0.000 0.786 222 P CB 0.821 32.061 31.700 -0.768 0.000 0.927 223 D N -0.077 120.256 120.400 -0.111 0.000 2.732 223 D HA 0.156 4.800 4.640 0.006 0.000 0.292 223 D C 0.702 176.959 176.300 -0.072 0.000 1.135 223 D CA -0.588 53.355 54.000 -0.094 0.000 1.071 223 D CB 0.223 40.995 40.800 -0.046 0.000 1.457 223 D HN 0.099 nan 8.370 nan 0.000 0.547 224 E N -0.455 119.690 120.200 -0.092 0.000 2.268 224 E HA -0.026 4.328 4.350 0.006 0.000 0.195 224 E C 1.930 178.534 176.600 0.007 0.000 0.995 224 E CA 0.484 56.844 56.400 -0.065 0.000 0.836 224 E CB -0.028 29.619 29.700 -0.087 0.000 0.763 224 E HN 0.354 nan 8.360 nan 0.000 0.491 225 V N 1.090 121.016 119.914 0.020 0.000 2.270 225 V HA -0.195 3.929 4.120 0.006 0.000 0.245 225 V C 2.553 178.696 176.094 0.082 0.000 1.043 225 V CA 1.801 64.128 62.300 0.044 0.000 1.014 225 V CB -0.571 31.276 31.823 0.039 0.000 0.645 225 V HN 0.215 nan 8.190 nan 0.000 0.447 226 V N -4.873 115.111 119.914 0.117 0.000 3.235 226 V HA 0.075 4.199 4.120 0.006 0.000 0.259 226 V C 0.809 177.056 176.094 0.255 0.000 1.133 226 V CA 0.402 62.807 62.300 0.174 0.000 1.128 226 V CB -0.069 31.896 31.823 0.236 0.000 0.757 226 V HN 0.604 nan 8.190 nan 0.000 0.469 227 W N 2.251 123.553 121.300 0.003 0.000 2.073 227 W HA 0.579 5.242 4.660 0.006 0.000 0.295 227 W C -3.375 173.122 176.519 -0.037 0.000 1.005 227 W CA -3.302 54.045 57.345 0.003 0.000 1.451 227 W CB 0.725 30.176 29.460 -0.016 0.000 1.515 227 W HN 0.107 nan 8.180 nan 0.000 0.341 228 P HA 0.213 nan 4.420 nan 0.000 0.262 228 P C 0.912 178.240 177.300 0.047 0.000 1.182 228 P CA 2.631 65.790 63.100 0.099 0.000 0.761 228 P CB 0.749 32.509 31.700 0.099 0.000 0.795 229 G N 1.888 110.625 108.800 -0.105 0.000 2.217 229 G HA2 -0.317 3.646 3.960 0.006 0.000 0.246 229 G HA3 -0.317 3.646 3.960 0.006 0.000 0.246 229 G C 1.049 175.706 174.900 -0.405 0.000 0.990 229 G CA 0.161 45.153 45.100 -0.179 0.000 0.627 229 G HN 0.510 nan 8.290 nan 0.000 0.522 230 V N 1.934 121.448 119.914 -0.666 0.000 2.392 230 V HA -0.131 3.993 4.120 0.006 0.000 0.249 230 V C 3.009 178.580 176.094 -0.872 0.000 1.059 230 V CA 3.911 65.593 62.300 -1.030 0.000 1.051 230 V CB -0.534 30.563 31.823 -1.209 0.000 0.658 230 V HN 1.138 nan 8.190 nan 0.000 0.455 231 T N -3.642 110.391 114.554 -0.867 0.000 3.113 231 T HA -0.024 4.330 4.350 0.006 0.000 0.263 231 T C 1.551 175.921 174.700 -0.549 0.000 1.143 231 T CA 1.275 62.672 62.100 -1.172 0.000 1.090 231 T CB -0.131 68.240 68.868 -0.829 0.000 0.922 231 T HN 0.433 nan 8.240 nan 0.000 0.521 232 S N 0.564 116.049 115.700 -0.358 0.000 2.540 232 S HA 0.419 4.892 4.470 0.006 0.000 0.218 232 S C 0.594 175.119 174.600 -0.124 0.000 0.977 232 S CA -0.406 57.687 58.200 -0.179 0.000 0.918 232 S CB -0.263 62.854 63.200 -0.138 0.000 0.806 232 S HN 0.520 nan 8.310 nan 0.000 0.496 233 M N 1.885 121.392 119.600 -0.155 0.000 2.240 233 M HA 0.156 4.640 4.480 0.006 0.000 0.333 233 M C -1.636 174.671 176.300 0.012 0.000 1.110 233 M CA -1.782 53.478 55.300 -0.068 0.000 1.173 233 M CB 0.058 32.595 32.600 -0.105 0.000 1.458 233 M HN -0.138 nan 8.290 nan 0.000 0.458 234 P HA -0.169 nan 4.420 nan 0.000 0.216 234 P C 0.111 177.432 177.300 0.035 0.000 1.150 234 P CA 1.420 64.532 63.100 0.020 0.000 0.843 234 P CB 0.175 31.883 31.700 0.013 0.000 0.787 235 D N -3.451 116.990 120.400 0.069 0.000 2.402 235 D HA 0.042 4.686 4.640 0.006 0.000 0.216 235 D C 0.114 176.483 176.300 0.114 0.000 1.128 235 D CA -0.310 53.738 54.000 0.080 0.000 0.833 235 D CB -0.397 40.459 40.800 0.092 0.000 0.971 235 D HN 0.204 nan 8.370 nan 0.000 0.503 236 Y N 2.318 122.606 120.300 -0.021 0.000 2.425 236 Y HA 0.122 4.676 4.550 0.006 0.000 0.331 236 Y C -0.017 175.618 175.900 -0.441 0.000 1.157 236 Y CA 0.071 58.088 58.100 -0.138 0.000 1.372 236 Y CB 0.485 38.863 38.460 -0.137 0.000 1.253 236 Y HN -0.377 nan 8.280 nan 0.000 0.536 237 K N 7.777 127.043 120.400 -1.890 0.000 2.426 237 K HA 0.270 4.594 4.320 0.006 0.000 0.254 237 K C -2.324 173.430 176.600 -1.411 0.000 0.936 237 K CA -2.090 53.425 56.287 -1.287 0.000 0.801 237 K CB 1.599 33.538 32.500 -0.935 0.000 1.139 237 K HN 0.376 nan 8.250 nan 0.000 0.424 238 P HA -0.156 nan 4.420 nan 0.000 0.221 238 P C 0.863 178.011 177.300 -0.253 0.000 1.145 238 P CA 1.172 64.113 63.100 -0.264 0.000 0.795 238 P CB 0.270 31.929 31.700 -0.069 0.000 0.775 239 S N -2.619 112.913 115.700 -0.280 0.000 2.603 239 S HA 0.020 4.494 4.470 0.006 0.000 0.220 239 S C 0.563 175.146 174.600 -0.028 0.000 0.967 239 S CA -0.261 57.859 58.200 -0.134 0.000 0.920 239 S CB -1.092 62.055 63.200 -0.088 0.000 0.773 239 S HN -0.141 nan 8.310 nan 0.000 0.529 240 F N 3.605 123.471 119.950 -0.140 0.000 2.607 240 F HA 0.326 4.857 4.527 0.006 0.000 0.374 240 F C -1.952 173.665 175.800 -0.305 0.000 1.104 240 F CA -2.616 55.323 58.000 -0.101 0.000 1.296 240 F CB -0.818 38.181 39.000 -0.001 0.000 1.085 240 F HN 0.053 nan 8.300 nan 0.000 0.584 241 P HA 0.058 nan 4.420 nan 0.000 0.269 241 P C -0.870 175.975 177.300 -0.758 0.000 1.215 241 P CA -0.144 62.479 63.100 -0.796 0.000 0.780 241 P CB 0.452 31.236 31.700 -1.526 0.000 0.898 242 K N 2.317 122.344 120.400 -0.622 0.000 2.347 242 K HA 0.243 4.566 4.320 0.006 0.000 0.262 242 K C -0.674 175.705 176.600 -0.368 0.000 1.052 242 K CA -0.274 55.799 56.287 -0.356 0.000 0.946 242 K CB 0.791 33.174 32.500 -0.194 0.000 1.220 242 K HN 0.489 nan 8.250 nan 0.000 0.450 243 W N 1.221 122.494 121.300 -0.045 0.000 2.512 243 W HA 0.409 5.073 4.660 0.006 0.000 0.335 243 W C 0.341 176.861 176.519 0.001 0.000 1.088 243 W CA -1.062 56.273 57.345 -0.017 0.000 1.236 243 W CB 1.405 30.869 29.460 0.006 0.000 1.307 243 W HN 0.478 nan 8.180 nan 0.000 0.567 244 A N 3.088 126.051 122.820 0.238 0.000 2.351 244 A HA 0.415 4.738 4.320 0.006 0.000 0.257 244 A C 0.247 177.911 177.584 0.135 0.000 1.087 244 A CA -0.518 51.606 52.037 0.144 0.000 0.798 244 A CB 0.368 19.424 19.000 0.094 0.000 1.033 244 A HN 0.688 nan 8.150 nan 0.000 0.488 245 R N 1.127 121.688 120.500 0.101 0.000 2.491 245 R HA 0.193 4.537 4.340 0.006 0.000 0.283 245 R C -0.260 176.037 176.300 -0.004 0.000 1.072 245 R CA 0.082 56.218 56.100 0.060 0.000 1.048 245 R CB 0.310 30.652 30.300 0.069 0.000 0.983 245 R HN 0.849 nan 8.270 nan 0.000 0.450 246 Q N 1.940 121.694 119.800 -0.076 0.000 2.227 246 Q HA 0.137 4.481 4.340 0.006 0.000 0.245 246 Q C -0.833 175.054 176.000 -0.188 0.000 0.926 246 Q CA -0.789 54.943 55.803 -0.118 0.000 0.895 246 Q CB 1.215 29.867 28.738 -0.144 0.000 1.230 246 Q HN 0.552 nan 8.270 nan 0.000 0.450 247 D N 1.006 121.333 120.400 -0.121 0.000 2.424 247 D HA -0.017 4.626 4.640 0.006 0.000 0.244 247 D C 0.339 176.553 176.300 -0.144 0.000 1.134 247 D CA 0.266 54.211 54.000 -0.093 0.000 0.881 247 D CB 0.533 41.319 40.800 -0.024 0.000 1.191 247 D HN 0.448 nan 8.370 nan 0.000 0.445 248 F N 0.995 120.910 119.950 -0.059 0.000 2.408 248 F HA -0.186 4.345 4.527 0.006 0.000 0.300 248 F C 2.627 178.364 175.800 -0.105 0.000 1.090 248 F CA 0.806 58.745 58.000 -0.101 0.000 1.427 248 F CB -0.324 38.599 39.000 -0.130 0.000 1.070 248 F HN 0.308 nan 8.300 nan 0.000 0.549 249 S N -0.305 115.438 115.700 0.072 0.000 2.419 249 S HA -0.249 4.225 4.470 0.006 0.000 0.233 249 S C 2.017 176.608 174.600 -0.015 0.000 1.016 249 S CA 1.246 59.457 58.200 0.018 0.000 0.974 249 S CB -0.500 62.707 63.200 0.011 0.000 0.786 249 S HN 0.515 nan 8.310 nan 0.000 0.492 250 K N 0.714 121.093 120.400 -0.035 0.000 2.243 250 K HA 0.125 4.449 4.320 0.006 0.000 0.201 250 K C 1.695 178.249 176.600 -0.076 0.000 1.051 250 K CA 0.800 57.053 56.287 -0.056 0.000 0.970 250 K CB 0.013 32.474 32.500 -0.065 0.000 0.755 250 K HN 0.337 nan 8.250 nan 0.000 0.465 251 V N 0.965 120.828 119.914 -0.086 0.000 2.446 251 V HA -0.085 4.039 4.120 0.006 0.000 0.244 251 V C 1.325 177.361 176.094 -0.096 0.000 1.039 251 V CA 1.207 63.440 62.300 -0.112 0.000 1.045 251 V CB 0.876 32.601 31.823 -0.163 0.000 0.681 251 V HN 0.323 nan 8.190 nan 0.000 0.459 252 V N -3.174 116.703 119.914 -0.060 0.000 2.666 252 V HA 0.419 4.543 4.120 0.006 0.000 0.306 252 V C -1.498 174.533 176.094 -0.105 0.000 1.156 252 V CA -1.393 60.834 62.300 -0.121 0.000 1.274 252 V CB 0.133 31.833 31.823 -0.206 0.000 1.536 252 V HN 0.223 nan 8.190 nan 0.000 0.640 253 P HA -0.155 nan 4.420 nan 0.000 0.218 253 P C -1.070 176.201 177.300 -0.049 0.000 1.165 253 P CA 2.574 65.641 63.100 -0.055 0.000 0.922 253 P CB -1.344 30.328 31.700 -0.048 0.000 0.794 254 P HA -0.118 nan 4.420 nan 0.000 0.217 254 P C 0.618 177.900 177.300 -0.029 0.000 1.148 254 P CA 0.649 63.729 63.100 -0.034 0.000 0.834 254 P CB -0.342 31.340 31.700 -0.031 0.000 0.783 255 L N 1.149 122.335 121.223 -0.062 0.000 2.410 255 L HA 0.097 4.440 4.340 0.006 0.000 0.273 255 L C 0.463 177.306 176.870 -0.044 0.000 1.152 255 L CA -0.501 54.297 54.840 -0.069 0.000 0.855 255 L CB -0.292 41.651 42.059 -0.194 0.000 1.129 255 L HN -0.030 nan 8.230 nan 0.000 0.463 256 D N 1.834 122.242 120.400 0.013 0.000 2.369 256 D HA -0.002 4.641 4.640 0.006 0.000 0.241 256 D C 0.809 177.104 176.300 -0.008 0.000 1.271 256 D CA -0.157 53.857 54.000 0.023 0.000 0.942 256 D CB 0.470 41.314 40.800 0.074 0.000 1.129 256 D HN 0.595 nan 8.370 nan 0.000 0.476 257 E N -0.498 119.708 120.200 0.008 0.000 2.153 257 E HA -0.195 4.158 4.350 0.006 0.000 0.194 257 E C 1.041 177.644 176.600 0.005 0.000 0.988 257 E CA 1.392 57.790 56.400 -0.004 0.000 0.811 257 E CB -0.259 29.450 29.700 0.015 0.000 0.746 257 E HN 0.466 nan 8.360 nan 0.000 0.466 258 D N -0.661 119.783 120.400 0.073 0.000 2.117 258 D HA -0.096 4.548 4.640 0.006 0.000 0.197 258 D C 1.827 178.074 176.300 -0.088 0.000 0.987 258 D CA 1.497 55.595 54.000 0.163 0.000 0.829 258 D CB -0.606 40.380 40.800 0.310 0.000 0.961 258 D HN 0.387 nan 8.370 nan 0.000 0.460 259 G N 0.727 109.367 108.800 -0.266 0.000 2.402 259 G HA2 -0.251 3.713 3.960 0.006 0.000 0.216 259 G HA3 -0.251 3.713 3.960 0.006 0.000 0.216 259 G C 1.739 176.299 174.900 -0.567 0.000 1.162 259 G CA 0.257 44.850 45.100 -0.845 0.000 0.777 259 G HN 0.218 nan 8.290 nan 0.000 0.539 260 R N 0.295 120.561 120.500 -0.389 0.000 2.092 260 R HA -0.019 4.325 4.340 0.006 0.000 0.231 260 R C 2.888 178.910 176.300 -0.462 0.000 1.119 260 R CA 1.253 57.090 56.100 -0.439 0.000 0.970 260 R CB -0.419 29.737 30.300 -0.240 0.000 0.864 260 R HN 0.408 nan 8.270 nan 0.000 0.440 261 S N 1.137 116.677 115.700 -0.267 0.000 2.356 261 S HA -0.139 4.334 4.470 0.006 0.000 0.223 261 S C 1.932 176.363 174.600 -0.282 0.000 1.032 261 S CA 1.124 59.228 58.200 -0.160 0.000 1.005 261 S CB -0.171 63.068 63.200 0.065 0.000 0.867 261 S HN 0.239 nan 8.310 nan 0.000 0.449 262 L N 1.414 122.320 121.223 -0.528 0.000 2.017 262 L HA 0.048 4.391 4.340 0.006 0.000 0.208 262 L C 2.219 178.839 176.870 -0.417 0.000 1.073 262 L CA 1.864 56.300 54.840 -0.673 0.000 0.745 262 L CB -1.016 40.441 42.059 -1.003 0.000 0.894 262 L HN 0.463 nan 8.230 nan 0.000 0.432 263 L N -0.893 120.064 121.223 -0.443 0.000 2.012 263 L HA -0.212 4.131 4.340 0.006 0.000 0.210 263 L C 2.712 179.196 176.870 -0.642 0.000 1.073 263 L CA 2.198 56.745 54.840 -0.488 0.000 0.748 263 L CB -1.093 40.528 42.059 -0.729 0.000 0.891 263 L HN 0.480 nan 8.230 nan 0.000 0.431 264 S N -1.246 113.952 115.700 -0.837 0.000 2.383 264 S HA -0.255 4.219 4.470 0.006 0.000 0.229 264 S C 1.929 176.160 174.600 -0.615 0.000 1.030 264 S CA 1.657 59.454 58.200 -0.672 0.000 1.002 264 S CB -0.242 62.670 63.200 -0.479 0.000 0.829 264 S HN 0.700 nan 8.310 nan 0.000 0.467 265 Q N -0.307 119.190 119.800 -0.505 0.000 2.230 265 Q HA 0.066 4.410 4.340 0.006 0.000 0.202 265 Q C 2.127 177.983 176.000 -0.241 0.000 0.963 265 Q CA 1.133 56.664 55.803 -0.452 0.000 0.866 265 Q CB -0.166 28.515 28.738 -0.095 0.000 0.931 265 Q HN 0.608 nan 8.270 nan 0.000 0.452 266 M N -0.079 119.397 119.600 -0.207 0.000 2.419 266 M HA -0.040 4.444 4.480 0.006 0.000 0.264 266 M C 1.162 177.387 176.300 -0.125 0.000 1.082 266 M CA 0.999 56.239 55.300 -0.099 0.000 1.119 266 M CB 0.309 32.855 32.600 -0.090 0.000 1.398 266 M HN 0.134 nan 8.290 nan 0.000 0.453 267 L N -1.394 119.678 121.223 -0.251 0.000 2.818 267 L HA 0.203 4.547 4.340 0.006 0.000 0.243 267 L C -0.019 176.838 176.870 -0.022 0.000 1.185 267 L CA -0.395 54.261 54.840 -0.307 0.000 0.988 267 L CB -0.562 41.244 42.059 -0.421 0.000 1.292 267 L HN 0.199 nan 8.230 nan 0.000 0.519 268 H N -1.330 117.780 119.070 0.067 0.000 2.972 268 H HA -0.062 4.497 4.556 0.006 0.000 0.343 268 H C 0.612 175.980 175.328 0.068 0.000 1.054 268 H CA 0.303 56.389 56.048 0.063 0.000 1.412 268 H CB 0.888 30.678 29.762 0.048 0.000 1.385 268 H HN 0.070 nan 8.280 nan 0.000 0.600 269 Y N 0.495 120.888 120.300 0.156 0.000 2.163 269 Y HA -0.195 4.359 4.550 0.006 0.000 0.288 269 Y C 1.489 176.793 175.900 -0.993 0.000 1.136 269 Y CA 0.771 58.707 58.100 -0.273 0.000 1.147 269 Y CB 0.277 38.694 38.460 -0.071 0.000 0.987 269 Y HN 0.639 nan 8.280 nan 0.000 0.509 270 D N 0.585 120.633 120.400 -0.586 0.000 2.346 270 D HA 0.022 4.666 4.640 0.006 0.000 0.260 270 D C -2.007 174.093 176.300 -0.334 0.000 1.252 270 D CA -2.004 51.529 54.000 -0.778 0.000 0.895 270 D CB 1.225 41.853 40.800 -0.286 0.000 1.097 270 D HN 0.046 nan 8.370 nan 0.000 0.489 271 P HA -0.130 nan 4.420 nan 0.000 0.218 271 P C 1.016 178.330 177.300 0.022 0.000 1.148 271 P CA 0.876 63.949 63.100 -0.044 0.000 0.822 271 P CB 0.238 31.962 31.700 0.040 0.000 0.784 272 N N -0.819 117.896 118.700 0.025 0.000 2.331 272 N HA -0.125 4.618 4.740 0.006 0.000 0.180 272 N C 1.318 176.850 175.510 0.036 0.000 1.019 272 N CA 1.150 54.227 53.050 0.045 0.000 0.881 272 N CB -0.190 38.333 38.487 0.060 0.000 0.972 272 N HN -0.159 nan 8.380 nan 0.000 0.435 273 K N 0.164 120.571 120.400 0.012 0.000 2.356 273 K HA 0.152 4.476 4.320 0.006 0.000 0.195 273 K C 0.216 176.877 176.600 0.103 0.000 1.037 273 K CA -0.009 56.282 56.287 0.006 0.000 1.014 273 K CB 0.024 32.459 32.500 -0.108 0.000 0.815 273 K HN 0.132 nan 8.250 nan 0.000 0.507 274 R N 1.200 121.783 120.500 0.137 0.000 2.640 274 R HA 0.051 4.394 4.340 0.006 0.000 0.270 274 R C 0.057 176.462 176.300 0.175 0.000 1.024 274 R CA -0.009 56.218 56.100 0.212 0.000 1.085 274 R CB 0.105 30.510 30.300 0.176 0.000 0.963 274 R HN 0.116 nan 8.270 nan 0.000 0.426 275 I N 2.900 123.573 120.570 0.173 0.000 2.813 275 I HA -0.066 4.107 4.170 0.006 0.000 0.287 275 I C 0.303 176.502 176.117 0.137 0.000 1.196 275 I CA 0.433 61.821 61.300 0.146 0.000 1.421 275 I CB 0.809 38.888 38.000 0.131 0.000 1.365 275 I HN 0.826 nan 8.210 nan 0.000 0.591 276 S N 5.610 121.388 115.700 0.131 0.000 2.632 276 S HA 0.417 4.890 4.470 0.006 0.000 0.267 276 S C 0.984 175.670 174.600 0.143 0.000 1.276 276 S CA -0.209 58.074 58.200 0.138 0.000 0.998 276 S CB 1.659 64.928 63.200 0.115 0.000 0.953 276 S HN 0.803 nan 8.310 nan 0.000 0.547 277 A N 1.705 124.623 122.820 0.163 0.000 1.902 277 A HA -0.083 4.241 4.320 0.006 0.000 0.217 277 A C 2.166 179.790 177.584 0.066 0.000 1.181 277 A CA 1.574 53.672 52.037 0.102 0.000 0.623 277 A CB -0.879 18.155 19.000 0.055 0.000 0.818 277 A HN 0.912 nan 8.150 nan 0.000 0.443 278 K N -0.422 120.018 120.400 0.067 0.000 2.057 278 K HA -0.067 4.257 4.320 0.006 0.000 0.207 278 K C 2.292 178.943 176.600 0.085 0.000 1.049 278 K CA 1.149 57.467 56.287 0.051 0.000 0.931 278 K CB -0.311 32.215 32.500 0.043 0.000 0.714 278 K HN 0.450 nan 8.250 nan 0.000 0.440 279 A N 1.376 124.259 122.820 0.106 0.000 1.930 279 A HA -0.080 4.244 4.320 0.006 0.000 0.217 279 A C 2.346 180.045 177.584 0.192 0.000 1.175 279 A CA 1.678 53.795 52.037 0.133 0.000 0.627 279 A CB -0.625 18.451 19.000 0.126 0.000 0.815 279 A HN 0.328 nan 8.150 nan 0.000 0.443 280 A N -0.110 122.828 122.820 0.196 0.000 1.940 280 A HA -0.086 4.237 4.320 0.006 0.000 0.219 280 A C 2.103 179.934 177.584 0.411 0.000 1.176 280 A CA 1.511 53.716 52.037 0.281 0.000 0.631 280 A CB -0.623 18.503 19.000 0.210 0.000 0.814 280 A HN 0.485 nan 8.150 nan 0.000 0.446 281 L N -1.069 120.290 121.223 0.226 0.000 2.191 281 L HA -0.175 4.169 4.340 0.006 0.000 0.212 281 L C 2.725 179.804 176.870 0.349 0.000 1.103 281 L CA 0.930 55.875 54.840 0.175 0.000 0.769 281 L CB -0.314 41.741 42.059 -0.007 0.000 0.908 281 L HN 0.445 nan 8.230 nan 0.000 0.438 282 A N -2.306 120.690 122.820 0.293 0.000 2.251 282 A HA -0.053 4.271 4.320 0.006 0.000 0.209 282 A C 0.965 178.712 177.584 0.272 0.000 1.187 282 A CA -0.101 52.085 52.037 0.247 0.000 0.823 282 A CB -0.586 18.506 19.000 0.154 0.000 0.846 282 A HN 0.309 nan 8.150 nan 0.000 0.486 283 H N 0.673 119.919 119.070 0.294 0.000 2.790 283 H HA 0.103 4.662 4.556 0.006 0.000 0.358 283 H C -1.765 173.658 175.328 0.158 0.000 1.103 283 H CA -1.153 55.014 56.048 0.200 0.000 1.426 283 H CB 1.161 31.031 29.762 0.181 0.000 1.424 283 H HN 0.008 nan 8.280 nan 0.000 0.599 284 P HA -0.156 nan 4.420 nan 0.000 0.221 284 P C 1.445 178.833 177.300 0.148 0.000 1.145 284 P CA 0.950 64.048 63.100 -0.003 0.000 0.795 284 P CB -0.297 31.330 31.700 -0.122 0.000 0.775 285 F N -0.731 119.310 119.950 0.152 0.000 2.250 285 F HA -0.170 4.360 4.527 0.006 0.000 0.301 285 F C 1.182 176.754 175.800 -0.380 0.000 1.077 285 F CA 1.107 58.984 58.000 -0.205 0.000 1.348 285 F CB -0.201 38.502 39.000 -0.495 0.000 1.040 285 F HN -0.195 nan 8.300 nan 0.000 0.509 286 F N -0.005 119.960 119.950 0.024 0.000 2.732 286 F HA 0.081 4.611 4.527 0.006 0.000 0.303 286 F C 2.154 177.813 175.800 -0.233 0.000 1.110 286 F CA -0.036 57.829 58.000 -0.225 0.000 1.355 286 F CB -0.944 37.970 39.000 -0.143 0.000 1.081 286 F HN 0.065 nan 8.300 nan 0.000 0.565 287 Q N 1.388 121.171 119.800 -0.028 0.000 2.096 287 Q HA -0.217 4.127 4.340 0.006 0.000 0.204 287 Q C 0.782 176.725 176.000 -0.094 0.000 0.982 287 Q CA 2.072 57.850 55.803 -0.041 0.000 0.850 287 Q CB -0.166 28.554 28.738 -0.030 0.000 0.901 287 Q HN 0.500 nan 8.270 nan 0.000 0.422 288 D N -0.459 119.855 120.400 -0.143 0.000 2.463 288 D HA 0.051 4.694 4.640 0.006 0.000 0.224 288 D C 0.285 176.471 176.300 -0.190 0.000 1.174 288 D CA -0.336 53.576 54.000 -0.146 0.000 0.829 288 D CB -0.213 40.510 40.800 -0.127 0.000 0.993 288 D HN -0.041 nan 8.370 nan 0.000 0.497 289 V N 1.261 121.027 119.914 -0.247 0.000 2.872 289 V HA 0.360 4.483 4.120 0.006 0.000 0.307 289 V C 0.444 176.402 176.094 -0.226 0.000 1.072 289 V CA 0.860 62.982 62.300 -0.298 0.000 1.148 289 V CB 0.885 32.375 31.823 -0.554 0.000 0.954 289 V HN 0.640 nan 8.190 nan 0.000 0.490 290 T N 3.131 117.585 114.554 -0.166 0.000 2.804 290 T HA 0.486 4.840 4.350 0.006 0.000 0.290 290 T C -0.650 174.013 174.700 -0.062 0.000 1.099 290 T CA -0.874 61.167 62.100 -0.099 0.000 1.011 290 T CB 1.670 70.491 68.868 -0.079 0.000 1.291 290 T HN 0.624 nan 8.240 nan 0.000 0.523 291 K N 1.938 122.318 120.400 -0.032 0.000 2.679 291 K HA 0.419 4.743 4.320 0.006 0.000 0.188 291 K C -2.622 173.966 176.600 -0.020 0.000 1.055 291 K CA -1.733 54.549 56.287 -0.008 0.000 1.006 291 K CB 0.409 32.922 32.500 0.023 0.000 1.317 291 K HN 0.426 nan 8.250 nan 0.000 0.584 292 P HA 0.029 nan 4.420 nan 0.000 0.274 292 P C -0.662 176.620 177.300 -0.030 0.000 1.237 292 P CA -0.647 62.429 63.100 -0.039 0.000 0.793 292 P CB 0.795 32.461 31.700 -0.057 0.000 0.977 293 V N -1.298 118.611 119.914 -0.007 0.000 2.472 293 V HA 0.636 4.759 4.120 0.006 0.000 0.290 293 V C -2.185 173.927 176.094 0.030 0.000 1.037 293 V CA -2.124 60.180 62.300 0.006 0.000 0.908 293 V CB 0.865 32.694 31.823 0.010 0.000 0.985 293 V HN 0.482 nan 8.190 nan 0.000 0.454 294 P HA 0.248 nan 4.420 nan 0.000 0.277 294 P C -0.981 176.419 177.300 0.168 0.000 1.240 294 P CA -0.182 62.987 63.100 0.116 0.000 0.798 294 P CB 0.633 32.292 31.700 -0.069 0.000 0.979 295 H N 1.944 121.139 119.070 0.208 0.000 3.004 295 H HA 0.340 4.899 4.556 0.006 0.000 0.267 295 H C -0.609 174.852 175.328 0.222 0.000 1.165 295 H CA 0.033 56.181 56.048 0.165 0.000 1.450 295 H CB -0.701 29.142 29.762 0.135 0.000 1.488 295 H HN 0.188 nan 8.280 nan 0.000 0.478 296 L N 6.586 127.706 121.223 -0.172 0.000 2.325 296 L HA 0.467 4.811 4.340 0.006 0.000 0.281 296 L C -0.071 176.679 176.870 -0.199 0.000 1.004 296 L CA -0.708 54.088 54.840 -0.072 0.000 0.823 296 L CB 1.576 43.611 42.059 -0.040 0.000 1.236 296 L HN 0.604 nan 8.230 nan 0.000 0.415 297 R N 4.732 125.180 120.500 -0.087 0.000 2.215 297 R HA 0.568 4.912 4.340 0.006 0.000 0.337 297 R C -0.634 175.675 176.300 0.015 0.000 1.010 297 R CA -0.466 55.607 56.100 -0.045 0.000 0.871 297 R CB 1.093 31.421 30.300 0.048 0.000 1.134 297 R HN 0.515 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.220 121.223 -0.005 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.859 54.840 0.031 0.000 0.813 298 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502