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 2w0c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRSFLNLNSI PNVAAGNSCS IKLPIGQTYE VIDLRYSGVT PSQIKNVRVE DATA SEQUENCE LDGRLLSTYK TLNDLILENT RHKRKIKAGV VSFHFVRPEM KGVNVTDLVQ DATA SEQUENCE QRMFALGTVG LTTCEIKFDI DEAAAGPKLS AIAQKSVGTA PSWLTMRRNF DATA SEQUENCE FKQLNNGTTE IADLPRPVGY RIAAIHIKAA GVDAVEFQID GTKWRDLLKK DATA SEQUENCE ADNDYILEQY GKAVLDNTYT IDFMLEGDVY QSVLLDQMIQ DLRLKIDSTM DATA SEQUENCE DEQAEIIVEY MGVWSRNGF 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 R N 0.741 121.222 120.500 -0.032 0.000 2.549 2 R HA 0.755 5.095 4.340 -0.000 0.000 0.267 2 R C -0.534 175.747 176.300 -0.031 0.000 1.045 2 R CA -0.513 55.600 56.100 0.022 0.000 1.115 2 R CB 1.525 31.914 30.300 0.148 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.980 116.733 115.700 0.089 0.000 2.519 3 S HA 0.527 4.997 4.470 -0.000 0.000 0.309 3 S C -0.999 173.835 174.600 0.389 0.000 1.100 3 S CA -0.889 57.369 58.200 0.095 0.000 1.059 3 S CB 0.942 64.166 63.200 0.041 0.000 1.008 3 S HN 0.239 nan 8.310 nan 0.000 0.478 4 F N 2.615 122.565 119.950 0.000 0.000 2.361 4 F HA 0.618 5.145 4.527 0.000 0.000 0.364 4 F C -0.439 175.369 175.800 0.014 0.000 1.120 4 F CA -1.762 56.246 58.000 0.012 0.000 1.102 4 F CB 0.905 39.913 39.000 0.014 0.000 1.183 4 F HN 0.390 nan 8.300 nan 0.000 0.476 5 L N 3.699 125.032 121.223 0.183 0.000 2.346 5 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 5 L C 0.053 176.975 176.870 0.086 0.000 1.007 5 L CA -0.638 54.270 54.840 0.114 0.000 0.818 5 L CB 1.519 43.632 42.059 0.090 0.000 1.284 5 L HN 0.329 nan 8.230 nan 0.000 0.424 6 N N 2.782 121.523 118.700 0.069 0.000 2.482 6 N HA 0.176 4.916 4.740 -0.000 0.000 0.242 6 N C -0.416 175.124 175.510 0.050 0.000 1.100 6 N CA -0.537 52.543 53.050 0.051 0.000 0.946 6 N CB 0.585 39.097 38.487 0.043 0.000 1.227 6 N HN 0.326 nan 8.380 nan 0.000 0.508 7 L N 2.318 123.572 121.223 0.052 0.000 2.516 7 L HA -0.068 4.272 4.340 -0.000 0.000 0.288 7 L C 1.082 177.974 176.870 0.037 0.000 1.246 7 L CA 0.482 55.353 54.840 0.051 0.000 0.844 7 L CB -0.031 42.053 42.059 0.043 0.000 1.106 7 L HN 0.389 nan 8.230 nan 0.000 0.509 8 N N 0.420 119.140 118.700 0.034 0.000 2.374 8 N HA -0.063 4.677 4.740 -0.000 0.000 0.241 8 N C 0.052 175.577 175.510 0.025 0.000 1.262 8 N CA 0.049 53.115 53.050 0.026 0.000 0.880 8 N CB 0.254 38.753 38.487 0.020 0.000 1.105 8 N HN 0.637 nan 8.380 nan 0.000 0.438 9 S N 1.108 116.822 115.700 0.023 0.000 2.552 9 S HA 0.065 4.535 4.470 -0.000 0.000 0.289 9 S C 0.379 174.996 174.600 0.028 0.000 1.304 9 S CA -0.557 57.659 58.200 0.026 0.000 1.063 9 S CB -0.152 63.061 63.200 0.022 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.330 126.926 120.570 0.044 0.000 2.452 10 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 10 I C -1.908 174.228 176.117 0.033 0.000 1.079 10 I CA -1.948 59.383 61.300 0.053 0.000 1.387 10 I CB 0.500 38.568 38.000 0.113 0.000 1.404 10 I HN 0.519 nan 8.210 nan 0.000 0.522 11 P HA 0.082 nan 4.420 nan 0.000 0.271 11 P C -0.670 176.621 177.300 -0.015 0.000 1.216 11 P CA -0.121 62.975 63.100 -0.007 0.000 0.771 11 P CB 0.306 31.993 31.700 -0.021 0.000 0.864 12 N N 0.043 118.738 118.700 -0.007 0.000 2.671 12 N HA -0.128 4.612 4.740 -0.000 0.000 0.261 12 N C -0.831 174.678 175.510 -0.001 0.000 1.053 12 N CA 0.456 53.501 53.050 -0.010 0.000 0.732 12 N CB -1.760 36.711 38.487 -0.026 0.000 0.887 12 N HN 0.145 nan 8.380 nan 0.000 0.546 13 V N 0.308 120.238 119.914 0.026 0.000 2.338 13 V HA 0.621 4.741 4.120 -0.000 0.000 0.255 13 V C 0.790 176.913 176.094 0.048 0.000 1.082 13 V CA 0.027 62.362 62.300 0.058 0.000 0.951 13 V CB 0.690 32.567 31.823 0.090 0.000 1.102 13 V HN 0.607 nan 8.190 nan 0.000 0.489 14 A N 4.353 127.197 122.820 0.041 0.000 2.606 14 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 14 A C -0.125 177.480 177.584 0.035 0.000 1.082 14 A CA -0.299 51.758 52.037 0.034 0.000 0.685 14 A CB 1.315 20.326 19.000 0.018 0.000 1.284 14 A HN 1.192 nan 8.150 nan 0.000 0.408 15 A N -0.130 122.709 122.820 0.032 0.000 2.546 15 A HA 0.486 4.806 4.320 -0.000 0.000 0.243 15 A C 1.622 179.218 177.584 0.020 0.000 1.063 15 A CA 1.188 53.243 52.037 0.030 0.000 0.757 15 A CB -0.774 18.241 19.000 0.024 0.000 0.991 15 A HN 2.853 nan 8.150 nan 0.000 0.503 16 G N 1.984 110.796 108.800 0.021 0.000 2.184 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 16 G C 0.216 175.116 174.900 0.000 0.000 0.975 16 G CA 0.485 45.592 45.100 0.011 0.000 0.642 16 G HN 0.880 nan 8.290 nan 0.000 0.536 17 N N 0.149 118.848 118.700 -0.001 0.000 2.493 17 N HA 0.616 5.356 4.740 -0.000 0.000 0.275 17 N C -0.336 175.138 175.510 -0.060 0.000 1.186 17 N CA -0.042 52.992 53.050 -0.027 0.000 0.978 17 N CB 1.338 39.810 38.487 -0.025 0.000 1.184 17 N HN 0.049 nan 8.380 nan 0.000 0.487 18 S N 0.694 116.334 115.700 -0.100 0.000 2.532 18 S HA 0.432 4.902 4.470 -0.000 0.000 0.318 18 S C -0.461 173.977 174.600 -0.269 0.000 1.083 18 S CA -0.639 57.461 58.200 -0.167 0.000 1.131 18 S CB -0.172 62.959 63.200 -0.115 0.000 0.973 18 S HN 0.478 nan 8.310 nan 0.000 0.468 19 C N 1.877 120.866 119.300 -0.517 0.000 2.354 19 C HA 0.937 5.397 4.460 -0.000 0.000 0.381 19 C C 0.696 175.225 174.990 -0.768 0.000 1.240 19 C CA -0.748 57.908 59.018 -0.603 0.000 2.089 19 C CB 1.378 28.781 27.740 -0.563 0.000 2.234 19 C HN 0.689 nan 8.230 nan 0.000 0.544 20 S N -0.508 114.927 115.700 -0.442 0.000 2.533 20 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 20 S C -1.511 173.055 174.600 -0.056 0.000 1.143 20 S CA -0.484 57.573 58.200 -0.239 0.000 0.891 20 S CB 0.675 63.780 63.200 -0.158 0.000 1.105 20 S HN 0.579 nan 8.310 nan 0.000 0.468 21 I N 4.284 124.870 120.570 0.027 0.000 2.361 21 I HA 0.286 4.456 4.170 -0.000 0.000 0.282 21 I C -0.080 175.995 176.117 -0.070 0.000 1.075 21 I CA -0.466 60.839 61.300 0.007 0.000 1.205 21 I CB 0.815 38.822 38.000 0.012 0.000 1.406 21 I HN 0.445 nan 8.210 nan 0.000 0.481 22 K N 7.246 127.609 120.400 -0.062 0.000 2.349 22 K HA 0.394 4.714 4.320 -0.000 0.000 0.289 22 K C -0.639 175.908 176.600 -0.089 0.000 1.064 22 K CA -0.271 55.971 56.287 -0.076 0.000 0.947 22 K CB 0.840 33.310 32.500 -0.050 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.502 126.637 121.223 -0.147 0.000 2.292 23 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 23 L C -2.124 174.733 176.870 -0.021 0.000 1.065 23 L CA -2.411 52.327 54.840 -0.170 0.000 0.806 23 L CB 0.666 42.407 42.059 -0.529 0.000 1.175 23 L HN 0.282 nan 8.230 nan 0.000 0.431 24 P HA 0.160 nan 4.420 nan 0.000 0.271 24 P C -0.498 176.878 177.300 0.127 0.000 1.220 24 P CA -0.143 63.012 63.100 0.092 0.000 0.768 24 P CB 0.593 32.351 31.700 0.097 0.000 0.848 25 I N 2.132 122.736 120.570 0.057 0.000 2.581 25 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 25 I C 1.606 177.733 176.117 0.017 0.000 1.047 25 I CA 1.234 62.558 61.300 0.040 0.000 1.374 25 I CB 0.286 38.290 38.000 0.006 0.000 1.423 25 I HN 0.707 nan 8.210 nan 0.000 0.549 26 G N 3.642 112.440 108.800 -0.004 0.000 3.709 26 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.196 26 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.196 26 G C 0.228 175.092 174.900 -0.060 0.000 1.177 26 G CA -0.510 44.574 45.100 -0.027 0.000 0.906 26 G HN 0.458 nan 8.290 nan 0.000 0.416 27 Q N 0.231 119.961 119.800 -0.116 0.000 2.823 27 Q HA 0.664 5.004 4.340 -0.000 0.000 0.230 27 Q C -0.906 174.956 176.000 -0.230 0.000 1.026 27 Q CA -0.305 55.388 55.803 -0.183 0.000 0.940 27 Q CB 0.789 29.378 28.738 -0.249 0.000 1.382 27 Q HN 0.158 nan 8.270 nan 0.000 0.502 28 T N 1.060 115.462 114.554 -0.253 0.000 2.797 28 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 28 T C -1.140 173.392 174.700 -0.281 0.000 0.991 28 T CA -0.337 61.652 62.100 -0.185 0.000 0.979 28 T CB 0.119 68.945 68.868 -0.070 0.000 0.943 28 T HN 0.212 nan 8.240 nan 0.000 0.444 29 Y N 2.284 122.526 120.300 -0.097 0.000 2.434 29 Y HA 0.266 4.816 4.550 -0.000 0.000 0.341 29 Y C 1.577 177.508 175.900 0.051 0.000 0.965 29 Y CA -0.597 57.466 58.100 -0.062 0.000 1.205 29 Y CB 0.766 39.116 38.460 -0.183 0.000 1.121 29 Y HN 0.738 nan 8.280 nan 0.000 0.507 30 E N 1.714 122.054 120.200 0.234 0.000 2.086 30 E HA 0.070 4.420 4.350 -0.000 0.000 0.190 30 E C -0.370 176.439 176.600 0.348 0.000 0.975 30 E CA 0.760 57.322 56.400 0.270 0.000 0.813 30 E CB 0.461 30.263 29.700 0.171 0.000 0.768 30 E HN 0.251 nan 8.360 nan 0.000 0.457 31 V N 1.195 121.260 119.914 0.252 0.000 2.932 31 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 31 V C -0.918 175.248 176.094 0.120 0.000 1.147 31 V CA -0.684 61.676 62.300 0.101 0.000 0.951 31 V CB 2.425 34.173 31.823 -0.125 0.000 1.031 31 V HN 0.062 nan 8.190 nan 0.000 0.426 32 I N 2.901 123.525 120.570 0.089 0.000 2.439 32 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 32 I C -1.061 175.094 176.117 0.062 0.000 1.023 32 I CA -0.376 60.982 61.300 0.096 0.000 1.100 32 I CB 1.738 39.798 38.000 0.100 0.000 1.238 32 I HN 0.576 nan 8.210 nan 0.000 0.445 33 D N 7.372 127.768 120.400 -0.005 0.000 2.347 33 D HA 0.245 4.885 4.640 -0.000 0.000 0.235 33 D C -0.457 175.858 176.300 0.025 0.000 1.149 33 D CA -0.283 53.705 54.000 -0.020 0.000 0.850 33 D CB 2.228 42.985 40.800 -0.072 0.000 1.061 33 D HN 0.167 nan 8.370 nan 0.000 0.487 34 L N 2.959 124.223 121.223 0.067 0.000 2.262 34 L HA 0.282 4.622 4.340 -0.000 0.000 0.288 34 L C 0.003 176.916 176.870 0.072 0.000 1.035 34 L CA -0.480 54.407 54.840 0.079 0.000 0.820 34 L CB 0.755 42.895 42.059 0.136 0.000 1.204 34 L HN 0.200 nan 8.230 nan 0.000 0.424 35 R N 4.486 125.002 120.500 0.027 0.000 2.297 35 R HA 0.475 4.815 4.340 -0.000 0.000 0.308 35 R C -1.544 174.770 176.300 0.022 0.000 1.029 35 R CA -0.415 55.660 56.100 -0.041 0.000 0.929 35 R CB 0.693 30.955 30.300 -0.063 0.000 1.046 35 R HN 0.722 nan 8.270 nan 0.000 0.461 36 Y N 0.346 120.617 120.300 -0.048 0.000 2.545 36 Y HA 0.692 5.242 4.550 -0.000 0.000 0.348 36 Y C -1.159 174.722 175.900 -0.031 0.000 1.002 36 Y CA -1.015 57.057 58.100 -0.045 0.000 1.039 36 Y CB 1.934 40.350 38.460 -0.073 0.000 1.271 36 Y HN 0.623 nan 8.280 nan 0.000 0.467 37 S N 0.370 116.152 115.700 0.137 0.000 2.552 37 S HA 0.583 5.053 4.470 -0.000 0.000 0.272 37 S C 0.142 174.799 174.600 0.094 0.000 1.150 37 S CA -0.428 57.815 58.200 0.072 0.000 0.849 37 S CB 0.973 64.165 63.200 -0.013 0.000 1.113 37 S HN 2.416 nan 8.310 nan 0.000 0.458 38 G N -0.302 108.544 108.800 0.077 0.000 2.148 38 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.254 38 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.254 38 G C 0.069 175.010 174.900 0.067 0.000 0.981 38 G CA 0.393 45.529 45.100 0.059 0.000 0.670 38 G HN 1.912 nan 8.290 nan 0.000 0.528 39 V N -0.206 119.765 119.914 0.095 0.000 3.098 39 V HA 0.785 4.905 4.120 -0.000 0.000 0.294 39 V C 0.208 176.329 176.094 0.044 0.000 1.351 39 V CA 0.559 62.894 62.300 0.059 0.000 0.999 39 V CB 2.189 34.038 31.823 0.043 0.000 1.104 39 V HN 1.280 nan 8.190 nan 0.000 0.438 40 T N 3.084 117.622 114.554 -0.027 0.000 2.918 40 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 40 T C -2.065 172.489 174.700 -0.243 0.000 1.001 40 T CA -1.544 60.503 62.100 -0.088 0.000 1.041 40 T CB 1.663 70.506 68.868 -0.043 0.000 1.028 40 T HN 0.499 nan 8.240 nan 0.000 0.511 41 P HA -0.044 nan 4.420 nan 0.000 0.218 41 P C 1.462 178.622 177.300 -0.233 0.000 1.148 41 P CA 0.896 63.733 63.100 -0.437 0.000 0.822 41 P CB -0.071 31.395 31.700 -0.390 0.000 0.784 42 S N -0.959 114.654 115.700 -0.145 0.000 2.515 42 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 42 S C 1.697 176.264 174.600 -0.055 0.000 0.987 42 S CA 0.724 58.877 58.200 -0.078 0.000 0.936 42 S CB -0.614 62.557 63.200 -0.048 0.000 0.766 42 S HN 0.318 nan 8.310 nan 0.000 0.528 43 Q N 0.156 119.914 119.800 -0.069 0.000 2.403 43 Q HA 0.221 4.561 4.340 -0.000 0.000 0.203 43 Q C -0.362 175.628 176.000 -0.017 0.000 0.932 43 Q CA 0.296 56.080 55.803 -0.032 0.000 0.945 43 Q CB 0.293 29.017 28.738 -0.023 0.000 1.045 43 Q HN 0.381 nan 8.270 nan 0.000 0.511 44 I N 2.555 123.090 120.570 -0.059 0.000 2.316 44 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 44 I C -0.278 175.851 176.117 0.021 0.000 1.107 44 I CA 0.019 61.304 61.300 -0.025 0.000 1.219 44 I CB 0.342 38.228 38.000 -0.189 0.000 1.455 44 I HN -0.001 nan 8.210 nan 0.000 0.498 45 K N 4.806 125.254 120.400 0.081 0.000 2.109 45 K HA 0.359 4.679 4.320 -0.000 0.000 0.243 45 K C 0.318 176.997 176.600 0.131 0.000 1.006 45 K CA -0.804 55.534 56.287 0.086 0.000 0.917 45 K CB 0.627 33.165 32.500 0.063 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.242 118.529 118.700 0.117 0.000 2.669 46 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 46 N C -1.022 174.595 175.510 0.177 0.000 1.024 46 N CA 0.413 53.539 53.050 0.126 0.000 0.766 46 N CB -1.479 37.060 38.487 0.085 0.000 0.898 46 N HN 0.243 nan 8.380 nan 0.000 0.548 47 V N 1.215 121.262 119.914 0.221 0.000 2.455 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.273 47 V C 1.045 177.314 176.094 0.292 0.000 1.045 47 V CA -0.021 62.450 62.300 0.286 0.000 0.976 47 V CB 0.755 32.736 31.823 0.263 0.000 0.993 47 V HN 0.224 nan 8.190 nan 0.000 0.475 48 R N 3.401 124.041 120.500 0.234 0.000 2.561 48 R HA 0.651 4.991 4.340 -0.000 0.000 0.297 48 R C -1.423 174.970 176.300 0.154 0.000 0.969 48 R CA -0.759 55.446 56.100 0.174 0.000 0.879 48 R CB 2.456 32.814 30.300 0.096 0.000 1.178 48 R HN 0.491 nan 8.270 nan 0.000 0.445 49 V N 3.408 123.419 119.914 0.162 0.000 2.333 49 V HA 0.216 4.336 4.120 -0.000 0.000 0.274 49 V C -0.153 175.974 176.094 0.056 0.000 1.028 49 V CA -0.394 61.973 62.300 0.112 0.000 0.851 49 V CB 1.114 33.061 31.823 0.207 0.000 1.000 49 V HN 0.727 nan 8.190 nan 0.000 0.456 50 E N 5.630 125.833 120.200 0.004 0.000 2.187 50 E HA 0.593 4.943 4.350 -0.000 0.000 0.268 50 E C -1.216 175.349 176.600 -0.058 0.000 0.896 50 E CA -0.689 55.712 56.400 0.000 0.000 0.766 50 E CB 2.537 32.242 29.700 0.008 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.217 124.414 121.223 -0.042 0.000 2.316 51 L HA 0.284 4.624 4.340 -0.000 0.000 0.280 51 L C -0.569 176.342 176.870 0.068 0.000 1.006 51 L CA -0.546 54.191 54.840 -0.172 0.000 0.836 51 L CB 0.878 42.537 42.059 -0.667 0.000 1.221 51 L HN 0.604 nan 8.230 nan 0.000 0.418 52 D N 3.100 123.519 120.400 0.031 0.000 2.907 52 D HA -0.174 4.466 4.640 -0.000 0.000 0.226 52 D C 1.180 177.543 176.300 0.104 0.000 1.141 52 D CA 1.613 55.679 54.000 0.109 0.000 0.779 52 D CB -0.778 40.173 40.800 0.250 0.000 1.095 52 D HN 1.077 nan 8.370 nan 0.000 0.430 53 G N -0.864 107.973 108.800 0.062 0.000 2.225 53 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 53 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 53 G C 0.351 175.286 174.900 0.058 0.000 0.988 53 G CA 0.425 45.552 45.100 0.045 0.000 0.625 53 G HN 0.552 nan 8.290 nan 0.000 0.527 54 R N -0.063 120.506 120.500 0.114 0.000 2.404 54 R HA 0.640 4.980 4.340 -0.000 0.000 0.291 54 R C 0.156 176.521 176.300 0.108 0.000 1.025 54 R CA -0.834 55.332 56.100 0.111 0.000 0.991 54 R CB 1.526 31.924 30.300 0.163 0.000 1.053 54 R HN 0.264 nan 8.270 nan 0.000 0.479 55 L N 3.192 124.437 121.223 0.038 0.000 2.410 55 L HA 0.046 4.386 4.340 -0.000 0.000 0.273 55 L C 0.237 177.134 176.870 0.045 0.000 1.152 55 L CA 0.291 55.142 54.840 0.018 0.000 0.855 55 L CB 0.717 42.749 42.059 -0.044 0.000 1.129 55 L HN 0.746 nan 8.230 nan 0.000 0.463 56 L N 3.243 124.517 121.223 0.084 0.000 2.488 56 L HA 0.452 4.792 4.340 -0.000 0.000 0.186 56 L C 0.498 177.427 176.870 0.098 0.000 1.124 56 L CA 0.746 55.665 54.840 0.132 0.000 0.838 56 L CB 0.262 42.404 42.059 0.138 0.000 1.107 56 L HN 0.674 nan 8.230 nan 0.000 0.494 57 S N -1.294 114.473 115.700 0.112 0.000 2.568 57 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 57 S C -0.793 173.828 174.600 0.035 0.000 1.089 57 S CA -0.433 57.809 58.200 0.071 0.000 0.945 57 S CB 1.871 65.170 63.200 0.166 0.000 1.077 57 S HN 0.329 nan 8.310 nan 0.000 0.485 58 T N 1.753 116.228 114.554 -0.132 0.000 2.912 58 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 58 T C -2.141 172.394 174.700 -0.275 0.000 1.052 58 T CA -0.361 61.691 62.100 -0.080 0.000 0.996 58 T CB 0.560 69.390 68.868 -0.062 0.000 1.070 58 T HN 0.466 nan 8.240 nan 0.000 0.465 59 Y N 3.107 123.434 120.300 0.046 0.000 2.346 59 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 59 Y C 1.322 177.241 175.900 0.032 0.000 0.985 59 Y CA -0.998 57.114 58.100 0.019 0.000 1.112 59 Y CB 2.201 40.660 38.460 -0.001 0.000 1.170 59 Y HN 0.660 nan 8.280 nan 0.000 0.447 60 K N 0.836 121.328 120.400 0.153 0.000 2.074 60 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 60 K C 0.538 177.208 176.600 0.117 0.000 1.048 60 K CA 1.832 58.202 56.287 0.139 0.000 0.926 60 K CB 0.150 32.742 32.500 0.153 0.000 0.713 60 K HN 0.801 nan 8.250 nan 0.000 0.444 61 T N -3.602 111.014 114.554 0.102 0.000 2.843 61 T HA 0.172 4.522 4.350 -0.000 0.000 0.302 61 T C 0.376 175.061 174.700 -0.025 0.000 1.232 61 T CA -0.929 61.191 62.100 0.034 0.000 1.009 61 T CB 1.095 69.965 68.868 0.003 0.000 1.254 61 T HN -0.042 nan 8.240 nan 0.000 0.504 62 L N 1.785 122.931 121.223 -0.129 0.000 2.353 62 L HA 0.158 4.498 4.340 -0.000 0.000 0.220 62 L C 2.133 178.842 176.870 -0.268 0.000 1.133 62 L CA 1.663 56.341 54.840 -0.270 0.000 0.798 62 L CB -1.079 40.767 42.059 -0.354 0.000 0.922 62 L HN 0.856 nan 8.230 nan 0.000 0.445 63 N N -0.580 118.016 118.700 -0.174 0.000 2.309 63 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 63 N C 1.493 176.940 175.510 -0.105 0.000 1.018 63 N CA 1.234 54.201 53.050 -0.139 0.000 0.876 63 N CB -0.083 38.349 38.487 -0.092 0.000 0.972 63 N HN 0.391 nan 8.380 nan 0.000 0.434 64 D N -0.433 119.935 120.400 -0.053 0.000 2.224 64 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 64 D C 1.649 177.956 176.300 0.011 0.000 0.965 64 D CA 0.431 54.448 54.000 0.028 0.000 0.852 64 D CB 0.168 41.067 40.800 0.166 0.000 0.947 64 D HN 0.278 nan 8.370 nan 0.000 0.494 65 L N 0.736 121.825 121.223 -0.222 0.000 2.179 65 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 65 L C 2.025 178.726 176.870 -0.281 0.000 1.096 65 L CA 0.977 55.546 54.840 -0.452 0.000 0.779 65 L CB -0.169 41.300 42.059 -0.984 0.000 0.922 65 L HN -0.089 nan 8.230 nan 0.000 0.443 66 I N -1.047 119.388 120.570 -0.226 0.000 2.315 66 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 66 I C 2.173 178.224 176.117 -0.110 0.000 1.117 66 I CA 1.152 62.362 61.300 -0.150 0.000 1.404 66 I CB -0.181 37.746 38.000 -0.121 0.000 1.071 66 I HN 0.240 nan 8.210 nan 0.000 0.419 67 L N 0.252 121.411 121.223 -0.106 0.000 2.156 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 67 L C 2.556 179.351 176.870 -0.125 0.000 1.095 67 L CA 1.135 55.912 54.840 -0.105 0.000 0.770 67 L CB -0.570 41.429 42.059 -0.101 0.000 0.914 67 L HN 0.312 nan 8.230 nan 0.000 0.439 68 E N 0.643 120.780 120.200 -0.105 0.000 2.077 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 68 E C 1.810 178.390 176.600 -0.033 0.000 0.989 68 E CA 1.409 57.759 56.400 -0.082 0.000 0.800 68 E CB 0.132 29.844 29.700 0.019 0.000 0.746 68 E HN 0.445 nan 8.360 nan 0.000 0.452 69 N N -0.091 118.580 118.700 -0.049 0.000 2.216 69 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 69 N C 1.773 177.251 175.510 -0.054 0.000 1.017 69 N CA 1.628 54.651 53.050 -0.045 0.000 0.861 69 N CB -0.548 37.905 38.487 -0.056 0.000 0.986 69 N HN 0.170 nan 8.380 nan 0.000 0.428 70 T N 0.991 115.501 114.554 -0.074 0.000 2.788 70 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 70 T C 1.944 176.585 174.700 -0.098 0.000 1.044 70 T CA 0.807 62.862 62.100 -0.075 0.000 1.139 70 T CB 0.039 68.863 68.868 -0.074 0.000 0.867 70 T HN 0.241 nan 8.240 nan 0.000 0.454 71 R N 0.187 120.595 120.500 -0.154 0.000 2.105 71 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 71 R C 1.910 178.047 176.300 -0.272 0.000 1.135 71 R CA 1.295 57.252 56.100 -0.239 0.000 0.967 71 R CB -0.159 29.933 30.300 -0.348 0.000 0.861 71 R HN 0.510 nan 8.270 nan 0.000 0.442 72 H N 0.204 119.218 119.070 -0.094 0.000 2.539 72 H HA 0.113 4.669 4.556 -0.000 0.000 0.267 72 H C 0.200 175.472 175.328 -0.094 0.000 0.982 72 H CA 0.375 56.365 56.048 -0.096 0.000 1.146 72 H CB 0.441 30.125 29.762 -0.130 0.000 1.382 72 H HN 0.120 nan 8.280 nan 0.000 0.577 73 K N 0.938 121.332 120.400 -0.009 0.000 3.117 73 K HA -0.174 4.146 4.320 -0.000 0.000 0.269 73 K C -0.078 176.502 176.600 -0.033 0.000 1.098 73 K CA 0.325 56.597 56.287 -0.026 0.000 0.785 73 K CB -0.953 31.534 32.500 -0.021 0.000 1.242 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 R N 1.152 121.619 120.500 -0.054 0.000 2.560 74 R HA 0.168 4.508 4.340 -0.000 0.000 0.270 74 R C 0.413 176.682 176.300 -0.051 0.000 1.074 74 R CA -0.834 55.207 56.100 -0.098 0.000 1.140 74 R CB 0.426 30.584 30.300 -0.237 0.000 1.073 74 R HN -0.070 nan 8.270 nan 0.000 0.527 75 K N 2.366 122.751 120.400 -0.026 0.000 2.430 75 K HA 0.026 4.346 4.320 -0.000 0.000 0.280 75 K C -0.682 175.921 176.600 0.005 0.000 1.063 75 K CA 0.550 56.835 56.287 -0.002 0.000 1.071 75 K CB 0.186 32.694 32.500 0.014 0.000 0.899 75 K HN 0.347 nan 8.250 nan 0.000 0.473 76 I N 4.244 124.809 120.570 -0.008 0.000 2.404 76 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 76 I C -0.269 175.841 176.117 -0.012 0.000 0.992 76 I CA -0.817 60.477 61.300 -0.009 0.000 1.149 76 I CB 1.362 39.351 38.000 -0.018 0.000 1.315 76 I HN 0.558 nan 8.210 nan 0.000 0.446 77 K N 4.505 124.896 120.400 -0.015 0.000 2.443 77 K HA 0.728 5.048 4.320 -0.000 0.000 0.252 77 K C -0.736 175.838 176.600 -0.043 0.000 0.933 77 K CA -0.429 55.840 56.287 -0.030 0.000 0.792 77 K CB 2.012 34.488 32.500 -0.040 0.000 1.185 77 K HN 0.700 nan 8.250 nan 0.000 0.425 78 A N 2.312 125.103 122.820 -0.049 0.000 2.488 78 A HA 0.479 4.798 4.320 -0.000 0.000 0.249 78 A C 1.132 178.594 177.584 -0.202 0.000 1.083 78 A CA 0.931 52.929 52.037 -0.065 0.000 0.768 78 A CB -0.667 18.309 19.000 -0.040 0.000 1.017 78 A HN 1.338 nan 8.150 nan 0.000 0.496 79 G N 0.657 109.186 108.800 -0.453 0.000 2.176 79 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.232 79 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.232 79 G C 0.018 174.361 174.900 -0.928 0.000 0.986 79 G CA 0.131 44.694 45.100 -0.894 0.000 0.643 79 G HN 1.794 nan 8.290 nan 0.000 0.522 80 V N -0.650 118.980 119.914 -0.473 0.000 2.932 80 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 80 V C -0.648 175.482 176.094 0.061 0.000 1.147 80 V CA -0.587 61.620 62.300 -0.155 0.000 0.951 80 V CB 2.096 33.847 31.823 -0.120 0.000 1.031 80 V HN 0.873 nan 8.190 nan 0.000 0.426 81 V N 2.791 122.758 119.914 0.088 0.000 2.623 81 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 81 V C -0.311 175.707 176.094 -0.126 0.000 1.054 81 V CA 0.124 62.406 62.300 -0.029 0.000 0.882 81 V CB 2.523 34.291 31.823 -0.091 0.000 1.002 81 V HN 1.016 nan 8.190 nan 0.000 0.424 82 S N 5.966 121.558 115.700 -0.180 0.000 2.565 82 S HA 0.673 5.143 4.470 -0.000 0.000 0.290 82 S C -0.818 173.542 174.600 -0.400 0.000 1.150 82 S CA -0.271 57.785 58.200 -0.240 0.000 1.058 82 S CB 1.396 64.387 63.200 -0.348 0.000 1.032 82 S HN 0.563 nan 8.310 nan 0.000 0.510 83 F N 2.542 122.248 119.950 -0.408 0.000 2.313 83 F HA 0.239 4.766 4.527 -0.000 0.000 0.369 83 F C 0.897 176.274 175.800 -0.706 0.000 1.109 83 F CA -0.491 57.177 58.000 -0.552 0.000 1.132 83 F CB 0.498 39.125 39.000 -0.621 0.000 1.291 83 F HN 0.542 nan 8.300 nan 0.000 0.496 84 H N 5.521 124.397 119.070 -0.323 0.000 3.008 84 H HA 0.074 4.630 4.556 -0.000 0.000 0.268 84 H C 0.452 175.659 175.328 -0.202 0.000 1.323 84 H CA 0.094 56.020 56.048 -0.203 0.000 1.401 84 H CB 0.393 30.073 29.762 -0.136 0.000 1.556 84 H HN 0.592 nan 8.280 nan 0.000 0.502 85 F N 1.202 121.269 119.950 0.195 0.000 2.187 85 F HA -0.079 4.448 4.527 -0.000 0.000 0.295 85 F C 1.500 177.438 175.800 0.230 0.000 1.091 85 F CA 0.318 58.442 58.000 0.207 0.000 1.308 85 F CB 0.032 39.143 39.000 0.184 0.000 1.030 85 F HN 0.178 nan 8.300 nan 0.000 0.487 86 V N 2.457 122.595 119.914 0.374 0.000 2.508 86 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 86 V C 0.280 176.475 176.094 0.168 0.000 1.041 86 V CA -0.439 62.040 62.300 0.298 0.000 1.016 86 V CB 0.593 32.561 31.823 0.242 0.000 0.984 86 V HN 0.128 nan 8.190 nan 0.000 0.478 87 R N 6.569 127.113 120.500 0.074 0.000 2.235 87 R HA 0.241 4.581 4.340 -0.000 0.000 0.338 87 R C -1.878 174.369 176.300 -0.087 0.000 1.087 87 R CA -1.578 54.431 56.100 -0.151 0.000 0.948 87 R CB 0.828 30.836 30.300 -0.486 0.000 1.099 87 R HN 0.494 nan 8.270 nan 0.000 0.483 88 P HA -0.121 nan 4.420 nan 0.000 0.222 88 P C 0.130 177.388 177.300 -0.070 0.000 1.147 88 P CA 1.006 64.072 63.100 -0.056 0.000 0.790 88 P CB 0.398 32.052 31.700 -0.077 0.000 0.780 89 E N -1.776 118.342 120.200 -0.136 0.000 2.478 89 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 89 E C 0.578 177.147 176.600 -0.052 0.000 1.045 89 E CA 0.273 56.617 56.400 -0.093 0.000 0.868 89 E CB -0.576 29.048 29.700 -0.126 0.000 0.885 89 E HN 0.168 nan 8.360 nan 0.000 0.505 90 M N 1.466 121.036 119.600 -0.049 0.000 2.249 90 M HA 0.107 4.587 4.480 -0.000 0.000 0.340 90 M C 0.078 176.398 176.300 0.034 0.000 1.166 90 M CA 0.477 55.783 55.300 0.009 0.000 1.115 90 M CB 0.119 32.770 32.600 0.085 0.000 1.606 90 M HN -0.214 nan 8.290 nan 0.000 0.448 91 K N 1.442 121.866 120.400 0.041 0.000 2.378 91 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 91 K C -0.021 176.610 176.600 0.052 0.000 0.931 91 K CA -0.512 55.801 56.287 0.045 0.000 0.794 91 K CB 2.170 34.696 32.500 0.044 0.000 1.181 91 K HN 0.873 nan 8.250 nan 0.000 0.425 92 G N 0.383 109.214 108.800 0.052 0.000 2.444 92 G HA2 0.304 4.264 3.960 -0.000 0.000 0.268 92 G HA3 0.304 4.264 3.960 -0.000 0.000 0.268 92 G C 0.558 175.497 174.900 0.066 0.000 1.203 92 G CA -0.457 44.678 45.100 0.057 0.000 0.835 92 G HN 0.348 nan 8.290 nan 0.000 0.543 93 V N 1.142 121.110 119.914 0.090 0.000 2.908 93 V HA 0.215 4.335 4.120 -0.000 0.000 0.240 93 V C 1.350 177.469 176.094 0.042 0.000 1.117 93 V CA 1.094 63.441 62.300 0.078 0.000 1.133 93 V CB -0.004 31.891 31.823 0.121 0.000 0.857 93 V HN 0.621 nan 8.190 nan 0.000 0.478 94 N N -0.486 118.240 118.700 0.042 0.000 2.170 94 N HA 0.319 5.059 4.740 -0.000 0.000 0.222 94 N C -0.456 175.063 175.510 0.016 0.000 1.218 94 N CA 0.604 53.660 53.050 0.010 0.000 0.889 94 N CB 1.845 40.319 38.487 -0.022 0.000 1.083 94 N HN 0.555 nan 8.380 nan 0.000 0.520 95 V N -2.959 116.973 119.914 0.030 0.000 3.160 95 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 95 V C 0.359 176.470 176.094 0.027 0.000 1.181 95 V CA -0.999 61.314 62.300 0.022 0.000 1.047 95 V CB 1.036 32.869 31.823 0.017 0.000 1.068 95 V HN 0.087 nan 8.190 nan 0.000 0.441 96 T N -1.461 113.107 114.554 0.024 0.000 2.860 96 T HA 0.211 4.561 4.350 -0.000 0.000 0.299 96 T C 0.567 175.288 174.700 0.035 0.000 1.045 96 T CA 0.513 62.629 62.100 0.027 0.000 1.071 96 T CB 0.592 69.475 68.868 0.024 0.000 0.985 96 T HN 0.768 nan 8.240 nan 0.000 0.537 97 D N 0.477 120.899 120.400 0.037 0.000 2.123 97 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 97 D C 2.088 178.419 176.300 0.052 0.000 0.992 97 D CA 0.947 54.974 54.000 0.044 0.000 0.833 97 D CB -0.325 40.498 40.800 0.039 0.000 0.954 97 D HN 0.498 nan 8.370 nan 0.000 0.455 98 L N 0.242 121.494 121.223 0.048 0.000 2.042 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 98 L C 2.444 179.351 176.870 0.061 0.000 1.076 98 L CA 0.747 55.620 54.840 0.055 0.000 0.749 98 L CB -0.267 41.820 42.059 0.046 0.000 0.893 98 L HN -0.011 nan 8.230 nan 0.000 0.432 99 V N -0.846 119.096 119.914 0.046 0.000 2.358 99 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 99 V C 2.366 178.483 176.094 0.039 0.000 1.047 99 V CA 1.622 63.944 62.300 0.035 0.000 1.035 99 V CB -0.382 31.451 31.823 0.017 0.000 0.658 99 V HN 0.426 nan 8.190 nan 0.000 0.452 100 Q N -0.076 119.754 119.800 0.051 0.000 2.167 100 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 100 Q C 2.172 178.295 176.000 0.205 0.000 0.970 100 Q CA 1.675 57.520 55.803 0.072 0.000 0.855 100 Q CB -0.194 28.584 28.738 0.067 0.000 0.911 100 Q HN 0.743 nan 8.270 nan 0.000 0.438 101 Q N -0.931 118.978 119.800 0.181 0.000 2.089 101 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 101 Q C 1.985 178.154 176.000 0.282 0.000 0.963 101 Q CA 1.010 56.952 55.803 0.231 0.000 0.834 101 Q CB -0.022 28.791 28.738 0.126 0.000 0.906 101 Q HN 0.245 nan 8.270 nan 0.000 0.452 102 R N 0.233 120.843 120.500 0.184 0.000 2.237 102 R HA 0.017 4.357 4.340 -0.000 0.000 0.219 102 R C 1.960 178.356 176.300 0.159 0.000 1.080 102 R CA 0.842 57.041 56.100 0.165 0.000 0.995 102 R CB -0.162 30.202 30.300 0.106 0.000 0.875 102 R HN 0.256 nan 8.270 nan 0.000 0.462 103 M N -0.369 119.300 119.600 0.114 0.000 2.446 103 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 103 M C 0.656 176.949 176.300 -0.012 0.000 1.066 103 M CA 1.477 56.767 55.300 -0.016 0.000 1.087 103 M CB 0.141 32.622 32.600 -0.199 0.000 1.406 103 M HN 0.079 nan 8.290 nan 0.000 0.459 104 F N -0.259 119.821 119.950 0.217 0.000 2.765 104 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 104 F C 1.435 177.382 175.800 0.245 0.000 1.111 104 F CA -0.547 57.619 58.000 0.277 0.000 1.359 104 F CB -0.430 38.730 39.000 0.266 0.000 1.097 104 F HN -0.079 nan 8.300 nan 0.000 0.577 105 A N 0.898 123.914 122.820 0.326 0.000 2.520 105 A HA 0.168 4.488 4.320 -0.000 0.000 0.235 105 A C -0.067 177.592 177.584 0.126 0.000 1.065 105 A CA -0.345 51.842 52.037 0.250 0.000 0.764 105 A CB 0.009 19.110 19.000 0.168 0.000 1.002 105 A HN 0.237 nan 8.150 nan 0.000 0.502 106 L N 3.342 124.551 121.223 -0.024 0.000 2.404 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 106 L C 0.854 177.651 176.870 -0.123 0.000 1.184 106 L CA 0.384 55.074 54.840 -0.250 0.000 1.013 106 L CB -0.391 41.144 42.059 -0.873 0.000 1.318 106 L HN 0.682 nan 8.230 nan 0.000 0.435 107 G N 1.997 110.751 108.800 -0.076 0.000 2.483 107 G HA2 0.362 4.322 3.960 -0.000 0.000 0.248 107 G HA3 0.362 4.322 3.960 -0.000 0.000 0.248 107 G C 0.676 175.521 174.900 -0.092 0.000 1.248 107 G CA 0.287 45.353 45.100 -0.057 0.000 0.838 107 G HN 0.709 nan 8.290 nan 0.000 0.566 108 T N -1.518 113.000 114.554 -0.060 0.000 3.040 108 T HA 0.160 4.510 4.350 -0.000 0.000 0.266 108 T C 0.695 175.366 174.700 -0.050 0.000 1.005 108 T CA -0.212 61.847 62.100 -0.068 0.000 0.906 108 T CB 0.129 69.002 68.868 0.008 0.000 1.082 108 T HN 0.241 nan 8.240 nan 0.000 0.531 109 V N 2.487 122.383 119.914 -0.031 0.000 2.557 109 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 109 V C 1.754 177.854 176.094 0.010 0.000 1.026 109 V CA 1.617 63.912 62.300 -0.009 0.000 1.137 109 V CB -0.177 31.645 31.823 -0.002 0.000 0.917 109 V HN 0.923 nan 8.190 nan 0.000 0.484 110 G N 4.008 112.819 108.800 0.018 0.000 2.195 110 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 110 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 110 G C 0.134 175.064 174.900 0.050 0.000 0.984 110 G CA 0.061 45.187 45.100 0.044 0.000 0.633 110 G HN 0.540 nan 8.290 nan 0.000 0.525 111 L N 0.508 121.735 121.223 0.007 0.000 2.439 111 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 111 L C 1.743 178.614 176.870 0.001 0.000 1.153 111 L CA 0.510 55.340 54.840 -0.017 0.000 0.808 111 L CB 1.215 43.208 42.059 -0.110 0.000 1.126 111 L HN 0.162 nan 8.230 nan 0.000 0.460 112 T N -1.331 113.230 114.554 0.010 0.000 3.018 112 T HA 0.058 4.408 4.350 -0.000 0.000 0.246 112 T C 0.289 174.985 174.700 -0.007 0.000 1.026 112 T CA 0.518 62.625 62.100 0.011 0.000 1.081 112 T CB 0.335 69.220 68.868 0.029 0.000 0.970 112 T HN 0.793 nan 8.240 nan 0.000 0.475 113 T N -0.985 113.555 114.554 -0.024 0.000 3.041 113 T HA 0.551 4.901 4.350 -0.000 0.000 0.321 113 T C -1.475 173.173 174.700 -0.087 0.000 1.184 113 T CA -0.841 61.233 62.100 -0.043 0.000 1.050 113 T CB 1.405 70.257 68.868 -0.027 0.000 1.159 113 T HN 0.024 nan 8.240 nan 0.000 0.469 114 C N 2.832 122.067 119.300 -0.108 0.000 2.383 114 C HA 0.769 5.229 4.460 -0.000 0.000 0.330 114 C C -0.456 174.436 174.990 -0.163 0.000 1.168 114 C CA -0.090 58.827 59.018 -0.170 0.000 1.374 114 C CB -0.113 27.500 27.740 -0.212 0.000 2.014 114 C HN 1.078 nan 8.230 nan 0.000 0.439 115 E N 3.240 123.357 120.200 -0.139 0.000 2.343 115 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 115 E C -1.201 175.342 176.600 -0.095 0.000 0.895 115 E CA -0.579 55.755 56.400 -0.110 0.000 0.767 115 E CB 1.832 31.491 29.700 -0.070 0.000 1.248 115 E HN 0.651 nan 8.360 nan 0.000 0.440 116 I N 3.325 123.850 120.570 -0.074 0.000 2.595 116 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 116 I C -0.654 175.534 176.117 0.118 0.000 1.092 116 I CA -0.430 60.856 61.300 -0.024 0.000 1.145 116 I CB 0.985 38.874 38.000 -0.185 0.000 1.276 116 I HN 0.200 nan 8.210 nan 0.000 0.497 117 K N 5.754 126.212 120.400 0.096 0.000 2.118 117 K HA 0.758 5.078 4.320 -0.000 0.000 0.264 117 K C -0.796 175.933 176.600 0.215 0.000 1.000 117 K CA -0.248 56.063 56.287 0.040 0.000 0.929 117 K CB 1.215 33.701 32.500 -0.023 0.000 1.021 117 K HN 0.408 nan 8.250 nan 0.000 0.463 118 F N -2.037 117.922 119.950 0.014 0.000 2.770 118 F HA 0.369 4.896 4.527 -0.000 0.000 0.313 118 F C -1.873 173.934 175.800 0.012 0.000 1.154 118 F CA -1.371 56.643 58.000 0.024 0.000 0.923 118 F CB 1.153 40.173 39.000 0.033 0.000 1.301 118 F HN 0.257 nan 8.300 nan 0.000 0.449 119 D N 2.543 123.058 120.400 0.192 0.000 2.375 119 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 119 D C -0.352 176.056 176.300 0.180 0.000 1.061 119 D CA -0.105 53.946 54.000 0.085 0.000 0.834 119 D CB 2.808 43.636 40.800 0.046 0.000 1.247 119 D HN 0.595 nan 8.370 nan 0.000 0.489 120 I N 1.267 121.917 120.570 0.133 0.000 2.325 120 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 120 I C 0.735 176.893 176.117 0.068 0.000 1.019 120 I CA -0.653 60.727 61.300 0.134 0.000 1.302 120 I CB 0.758 38.840 38.000 0.137 0.000 1.401 120 I HN 0.205 nan 8.210 nan 0.000 0.485 121 D N 4.649 125.082 120.400 0.054 0.000 2.419 121 D HA -0.099 4.541 4.640 -0.000 0.000 0.236 121 D C 1.176 177.492 176.300 0.026 0.000 1.165 121 D CA 0.459 54.478 54.000 0.032 0.000 0.882 121 D CB 0.950 41.763 40.800 0.021 0.000 1.201 121 D HN 0.574 nan 8.370 nan 0.000 0.443 122 E N 1.527 121.738 120.200 0.018 0.000 2.204 122 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 122 E C 1.498 178.107 176.600 0.014 0.000 0.989 122 E CA 0.748 57.157 56.400 0.015 0.000 0.824 122 E CB -0.016 29.690 29.700 0.009 0.000 0.756 122 E HN 0.561 nan 8.360 nan 0.000 0.477 123 A N 0.801 123.629 122.820 0.014 0.000 2.206 123 A HA 0.247 4.567 4.320 -0.000 0.000 0.211 123 A C 1.113 178.706 177.584 0.015 0.000 1.158 123 A CA 0.535 52.580 52.037 0.012 0.000 0.761 123 A CB -0.221 18.785 19.000 0.009 0.000 0.801 123 A HN 0.250 nan 8.150 nan 0.000 0.473 124 A N 0.037 122.869 122.820 0.020 0.000 2.561 124 A HA 0.397 4.717 4.320 -0.000 0.000 0.251 124 A C 1.604 179.203 177.584 0.025 0.000 1.062 124 A CA 0.531 52.583 52.037 0.025 0.000 0.761 124 A CB -0.244 18.776 19.000 0.035 0.000 0.986 124 A HN 1.181 nan 8.150 nan 0.000 0.510 125 A N 3.125 125.960 122.820 0.026 0.000 1.842 125 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 125 A C 1.513 179.112 177.584 0.025 0.000 1.206 125 A CA 1.831 53.882 52.037 0.023 0.000 0.630 125 A CB -0.563 18.452 19.000 0.024 0.000 0.839 125 A HN 2.099 nan 8.150 nan 0.000 0.447 126 G N -0.643 108.176 108.800 0.031 0.000 4.101 126 G HA2 0.479 4.439 3.960 -0.000 0.000 0.262 126 G HA3 0.479 4.439 3.960 -0.000 0.000 0.262 126 G C -2.965 171.961 174.900 0.042 0.000 1.181 126 G CA -0.434 44.685 45.100 0.032 0.000 0.640 126 G HN 0.272 nan 8.290 nan 0.000 0.467 127 P HA 0.041 nan 4.420 nan 0.000 0.261 127 P C -0.601 176.740 177.300 0.068 0.000 1.165 127 P CA 0.739 63.880 63.100 0.069 0.000 0.759 127 P CB 1.027 32.774 31.700 0.078 0.000 0.772 128 K N 3.125 123.572 120.400 0.077 0.000 2.637 128 K HA 0.501 4.821 4.320 -0.000 0.000 0.248 128 K C -0.954 175.694 176.600 0.079 0.000 0.971 128 K CA -0.445 55.881 56.287 0.065 0.000 0.858 128 K CB 1.107 33.632 32.500 0.041 0.000 1.170 128 K HN 0.367 nan 8.250 nan 0.000 0.443 129 L N 1.940 123.214 121.223 0.085 0.000 2.408 129 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 129 L C -0.486 176.427 176.870 0.071 0.000 0.986 129 L CA -0.666 54.226 54.840 0.088 0.000 0.820 129 L CB 2.170 44.294 42.059 0.110 0.000 1.303 129 L HN 0.631 nan 8.230 nan 0.000 0.411 130 S N 1.179 116.909 115.700 0.050 0.000 2.588 130 S HA 0.983 5.453 4.470 -0.000 0.000 0.275 130 S C -0.943 173.676 174.600 0.032 0.000 1.130 130 S CA -0.711 57.513 58.200 0.039 0.000 0.855 130 S CB 2.364 65.578 63.200 0.023 0.000 1.116 130 S HN 0.834 nan 8.310 nan 0.000 0.472 131 A N 1.045 123.882 122.820 0.028 0.000 2.475 131 A HA 0.857 5.177 4.320 -0.000 0.000 0.301 131 A C -1.156 176.440 177.584 0.020 0.000 1.059 131 A CA -0.800 51.250 52.037 0.021 0.000 0.710 131 A CB 0.989 19.996 19.000 0.013 0.000 1.288 131 A HN 0.857 nan 8.150 nan 0.000 0.408 132 I N 1.038 121.614 120.570 0.011 0.000 2.569 132 I HA 0.625 4.795 4.170 -0.000 0.000 0.296 132 I C 0.252 176.376 176.117 0.011 0.000 1.028 132 I CA -0.596 60.709 61.300 0.007 0.000 1.082 132 I CB 2.225 40.210 38.000 -0.024 0.000 1.264 132 I HN 0.772 nan 8.210 nan 0.000 0.429 133 A N 5.626 128.474 122.820 0.047 0.000 2.331 133 A HA 0.593 4.913 4.320 -0.000 0.000 0.320 133 A C -0.823 176.774 177.584 0.021 0.000 1.138 133 A CA -0.546 51.554 52.037 0.104 0.000 0.790 133 A CB 0.906 20.074 19.000 0.279 0.000 1.206 133 A HN 0.712 nan 8.150 nan 0.000 0.470 134 Q N 2.328 122.108 119.800 -0.034 0.000 2.465 134 Q HA 0.293 4.633 4.340 -0.000 0.000 0.237 134 Q C -0.660 175.377 176.000 0.062 0.000 1.051 134 Q CA -0.084 55.660 55.803 -0.099 0.000 0.874 134 Q CB 1.065 29.631 28.738 -0.286 0.000 1.207 134 Q HN 0.670 nan 8.270 nan 0.000 0.508 135 K N 0.620 121.063 120.400 0.073 0.000 2.211 135 K HA 0.672 4.992 4.320 -0.000 0.000 0.237 135 K C -0.098 176.506 176.600 0.006 0.000 1.002 135 K CA -0.681 55.574 56.287 -0.053 0.000 0.885 135 K CB 1.528 33.884 32.500 -0.241 0.000 1.136 135 K HN 0.538 nan 8.250 nan 0.000 0.448 136 S N -1.381 114.287 115.700 -0.053 0.000 2.705 136 S HA 0.295 4.765 4.470 -0.000 0.000 0.280 136 S C -0.536 174.032 174.600 -0.054 0.000 1.174 136 S CA -1.025 57.163 58.200 -0.019 0.000 0.823 136 S CB 1.073 64.284 63.200 0.019 0.000 1.162 136 S HN 0.334 nan 8.310 nan 0.000 0.487 137 V N 1.595 121.490 119.914 -0.031 0.000 2.843 137 V HA 0.366 4.486 4.120 -0.000 0.000 0.305 137 V C 1.293 177.360 176.094 -0.044 0.000 1.120 137 V CA 1.113 63.392 62.300 -0.035 0.000 1.254 137 V CB 0.024 31.836 31.823 -0.018 0.000 0.901 137 V HN 1.230 nan 8.190 nan 0.000 0.503 138 G N 4.701 113.471 108.800 -0.050 0.000 2.432 138 G HA2 0.474 4.434 3.960 -0.000 0.000 0.239 138 G HA3 0.474 4.434 3.960 -0.000 0.000 0.239 138 G C 0.004 174.889 174.900 -0.025 0.000 1.291 138 G CA 0.524 45.594 45.100 -0.049 0.000 0.863 138 G HN 1.356 nan 8.290 nan 0.000 0.560 139 T N -1.570 112.971 114.554 -0.022 0.000 2.843 139 T HA 0.721 5.071 4.350 -0.000 0.000 0.302 139 T C 0.069 174.769 174.700 -0.000 0.000 1.232 139 T CA -0.117 61.982 62.100 -0.003 0.000 1.009 139 T CB 1.450 70.322 68.868 0.007 0.000 1.254 139 T HN 1.381 nan 8.240 nan 0.000 0.504 140 A N 1.464 124.297 122.820 0.021 0.000 2.386 140 A HA 0.598 4.918 4.320 -0.000 0.000 0.246 140 A C -1.283 176.317 177.584 0.027 0.000 1.089 140 A CA -1.271 50.788 52.037 0.036 0.000 0.790 140 A CB -0.692 18.352 19.000 0.073 0.000 1.042 140 A HN 0.698 nan 8.150 nan 0.000 0.497 141 P HA -0.172 nan 4.420 nan 0.000 0.215 141 P C 1.171 178.516 177.300 0.075 0.000 1.157 141 P CA 1.796 64.868 63.100 -0.048 0.000 0.874 141 P CB -0.054 31.552 31.700 -0.158 0.000 0.790 142 S N -2.577 113.219 115.700 0.161 0.000 3.144 142 S HA -0.253 4.217 4.470 -0.000 0.000 0.629 142 S C -0.250 174.466 174.600 0.193 0.000 2.962 142 S CA 0.420 58.725 58.200 0.175 0.000 3.700 142 S CB -1.756 61.523 63.200 0.132 0.000 0.286 142 S HN 0.283 nan 8.310 nan 0.000 1.464 143 W N 2.480 123.761 121.300 -0.033 0.000 2.489 143 W HA 0.438 5.098 4.660 -0.000 0.000 0.327 143 W C -0.773 175.731 176.519 -0.026 0.000 1.436 143 W CA -0.163 57.122 57.345 -0.101 0.000 1.315 143 W CB -0.147 29.125 29.460 -0.313 0.000 1.373 143 W HN 0.498 nan 8.180 nan 0.000 0.557 144 L N 4.539 125.626 121.223 -0.227 0.000 2.350 144 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 144 L C 0.294 177.221 176.870 0.096 0.000 1.015 144 L CA -0.793 54.089 54.840 0.070 0.000 0.821 144 L CB 2.114 44.253 42.059 0.133 0.000 1.370 144 L HN 0.111 nan 8.230 nan 0.000 0.416 145 T N 2.617 117.365 114.554 0.323 0.000 2.771 145 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 145 T C 0.041 174.900 174.700 0.266 0.000 0.954 145 T CA -0.083 62.194 62.100 0.295 0.000 1.045 145 T CB 0.208 69.241 68.868 0.274 0.000 0.917 145 T HN 0.347 nan 8.240 nan 0.000 0.484 146 M N 3.417 123.187 119.600 0.284 0.000 2.065 146 M HA 0.329 4.809 4.480 -0.000 0.000 0.332 146 M C 0.228 176.702 176.300 0.291 0.000 0.988 146 M CA -0.423 55.053 55.300 0.293 0.000 0.944 146 M CB 1.010 33.829 32.600 0.366 0.000 1.357 146 M HN 0.297 nan 8.290 nan 0.000 0.388 147 R N 2.702 123.288 120.500 0.143 0.000 2.296 147 R HA 0.284 4.624 4.340 -0.000 0.000 0.323 147 R C -0.693 175.606 176.300 -0.002 0.000 1.067 147 R CA -0.013 56.105 56.100 0.030 0.000 0.946 147 R CB 0.517 30.691 30.300 -0.210 0.000 0.991 147 R HN 0.488 nan 8.270 nan 0.000 0.448 148 R N 2.731 123.288 120.500 0.094 0.000 2.711 148 R HA 0.330 4.670 4.340 -0.000 0.000 0.284 148 R C -0.610 175.516 176.300 -0.291 0.000 0.968 148 R CA -1.212 54.851 56.100 -0.062 0.000 0.924 148 R CB 1.285 31.705 30.300 0.201 0.000 1.162 148 R HN 0.556 nan 8.270 nan 0.000 0.465 149 N N 1.247 119.617 118.700 -0.550 0.000 2.399 149 N HA 0.506 5.246 4.740 -0.000 0.000 0.295 149 N C -1.446 173.575 175.510 -0.815 0.000 1.048 149 N CA -0.153 52.598 53.050 -0.500 0.000 0.886 149 N CB 0.700 39.044 38.487 -0.238 0.000 1.185 149 N HN 0.258 nan 8.380 nan 0.000 0.487 150 F N 1.837 121.704 119.950 -0.139 0.000 2.591 150 F HA 0.481 5.008 4.527 -0.000 0.000 0.309 150 F C -0.853 174.799 175.800 -0.246 0.000 1.098 150 F CA -0.676 57.297 58.000 -0.045 0.000 0.937 150 F CB 1.265 40.281 39.000 0.026 0.000 1.250 150 F HN 0.228 nan 8.300 nan 0.000 0.447 151 F N 2.870 122.951 119.950 0.217 0.000 2.449 151 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 151 F C -0.178 175.693 175.800 0.119 0.000 1.127 151 F CA -0.788 57.291 58.000 0.133 0.000 0.975 151 F CB 1.650 40.699 39.000 0.082 0.000 1.146 151 F HN 0.178 nan 8.300 nan 0.000 0.444 152 K N 2.433 122.965 120.400 0.220 0.000 2.426 152 K HA 0.379 4.699 4.320 -0.000 0.000 0.251 152 K C -1.136 175.536 176.600 0.120 0.000 0.941 152 K CA -1.245 55.130 56.287 0.148 0.000 0.808 152 K CB 2.756 35.314 32.500 0.096 0.000 1.265 152 K HN 0.462 nan 8.250 nan 0.000 0.432 153 Q N 2.143 121.999 119.800 0.093 0.000 2.288 153 Q HA 0.362 4.702 4.340 -0.000 0.000 0.254 153 Q C -1.146 174.884 176.000 0.050 0.000 0.932 153 Q CA -0.089 55.757 55.803 0.072 0.000 0.902 153 Q CB 0.751 29.524 28.738 0.059 0.000 1.203 153 Q HN 0.485 nan 8.270 nan 0.000 0.415 154 L N 3.684 124.933 121.223 0.043 0.000 2.334 154 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 154 L C -0.260 176.623 176.870 0.022 0.000 1.013 154 L CA -0.872 53.985 54.840 0.028 0.000 0.816 154 L CB 2.045 44.118 42.059 0.024 0.000 1.278 154 L HN 0.804 nan 8.230 nan 0.000 0.431 155 N N 0.525 119.233 118.700 0.014 0.000 2.604 155 N HA 0.279 5.019 4.740 -0.000 0.000 0.297 155 N C -0.828 174.687 175.510 0.008 0.000 1.266 155 N CA -0.819 52.238 53.050 0.011 0.000 0.961 155 N CB 0.564 39.056 38.487 0.009 0.000 1.166 155 N HN 0.481 nan 8.380 nan 0.000 0.601 156 N N -0.525 118.179 118.700 0.007 0.000 2.501 156 N HA 0.556 5.296 4.740 -0.000 0.000 0.245 156 N C -0.237 175.274 175.510 0.002 0.000 0.974 156 N CA 0.077 53.130 53.050 0.005 0.000 0.941 156 N CB 0.522 39.013 38.487 0.007 0.000 1.122 156 N HN 0.782 nan 8.380 nan 0.000 0.507 157 G N 1.318 110.117 108.800 -0.001 0.000 2.217 157 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.126 157 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.126 157 G C -1.329 173.565 174.900 -0.009 0.000 1.293 157 G CA -0.478 44.620 45.100 -0.004 0.000 1.219 157 G HN 0.504 nan 8.290 nan 0.000 0.477 158 T N 1.530 116.079 114.554 -0.009 0.000 2.794 158 T HA 0.688 5.038 4.350 -0.000 0.000 0.280 158 T C -0.513 174.180 174.700 -0.010 0.000 0.987 158 T CA 0.126 62.218 62.100 -0.014 0.000 0.993 158 T CB 1.529 70.389 68.868 -0.013 0.000 0.939 158 T HN 0.708 nan 8.240 nan 0.000 0.449 159 T N 3.274 117.820 114.554 -0.014 0.000 2.848 159 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 159 T C -0.583 174.112 174.700 -0.009 0.000 0.995 159 T CA -0.902 61.194 62.100 -0.007 0.000 0.970 159 T CB 1.646 70.513 68.868 -0.002 0.000 0.976 159 T HN 0.503 nan 8.240 nan 0.000 0.441 160 E N 2.210 122.407 120.200 -0.005 0.000 2.158 160 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 160 E C -0.832 175.768 176.600 -0.001 0.000 0.911 160 E CA -0.658 55.739 56.400 -0.005 0.000 0.767 160 E CB 2.026 31.721 29.700 -0.010 0.000 1.120 160 E HN 0.500 nan 8.360 nan 0.000 0.405 161 I N 2.353 122.925 120.570 0.002 0.000 2.405 161 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 161 I C 0.367 176.481 176.117 -0.005 0.000 1.027 161 I CA -0.048 61.252 61.300 -0.000 0.000 1.161 161 I CB 1.449 39.451 38.000 0.002 0.000 1.300 161 I HN 0.602 nan 8.210 nan 0.000 0.463 162 A N 3.620 126.431 122.820 -0.015 0.000 2.508 162 A HA 0.150 4.470 4.320 -0.000 0.000 0.257 162 A C 0.797 178.364 177.584 -0.028 0.000 1.226 162 A CA -0.164 51.860 52.037 -0.022 0.000 0.947 162 A CB -0.073 18.913 19.000 -0.025 0.000 1.079 162 A HN 0.691 nan 8.150 nan 0.000 0.531 163 D N 0.181 120.559 120.400 -0.036 0.000 2.491 163 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 163 D C 0.060 176.305 176.300 -0.091 0.000 1.183 163 D CA -0.229 53.746 54.000 -0.042 0.000 0.827 163 D CB -0.400 40.389 40.800 -0.018 0.000 0.989 163 D HN 0.339 nan 8.370 nan 0.000 0.494 164 L N 0.935 122.085 121.223 -0.122 0.000 2.367 164 L HA 0.260 4.600 4.340 -0.000 0.000 0.275 164 L C -1.870 174.939 176.870 -0.103 0.000 1.129 164 L CA -1.694 53.013 54.840 -0.222 0.000 0.839 164 L CB 0.380 42.330 42.059 -0.182 0.000 1.133 164 L HN -0.234 nan 8.230 nan 0.000 0.453 165 P HA 0.032 nan 4.420 nan 0.000 0.264 165 P C -0.669 176.584 177.300 -0.079 0.000 1.183 165 P CA 0.238 63.318 63.100 -0.035 0.000 0.763 165 P CB 0.349 32.090 31.700 0.070 0.000 0.807 166 R N 3.341 123.761 120.500 -0.133 0.000 2.983 166 R HA 0.229 4.569 4.340 -0.000 0.000 0.300 166 R C -2.195 173.979 176.300 -0.209 0.000 1.367 166 R CA -1.488 54.542 56.100 -0.117 0.000 1.564 166 R CB 0.541 30.816 30.300 -0.043 0.000 1.314 166 R HN 0.446 nan 8.270 nan 0.000 0.622 167 P HA -0.048 nan 4.420 nan 0.000 0.261 167 P C 0.295 177.522 177.300 -0.122 0.000 1.183 167 P CA 0.171 62.966 63.100 -0.508 0.000 0.761 167 P CB 0.759 31.643 31.700 -1.361 0.000 0.785 168 V N 3.490 123.401 119.914 -0.005 0.000 2.599 168 V HA 0.258 4.378 4.120 -0.000 0.000 0.300 168 V C 1.823 178.028 176.094 0.186 0.000 1.034 168 V CA 1.654 64.001 62.300 0.078 0.000 1.115 168 V CB -0.179 31.672 31.823 0.045 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.695 112.577 108.800 0.136 0.000 2.241 169 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 169 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 169 G C 0.048 174.993 174.900 0.075 0.000 0.998 169 G CA 0.159 45.316 45.100 0.094 0.000 0.621 169 G HN 0.608 nan 8.290 nan 0.000 0.519 170 Y N 0.769 121.067 120.300 -0.003 0.000 2.289 170 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 170 Y C 1.520 177.460 175.900 0.067 0.000 1.324 170 Y CA -0.312 57.785 58.100 -0.005 0.000 1.478 170 Y CB 0.595 38.988 38.460 -0.112 0.000 1.378 170 Y HN 0.136 nan 8.280 nan 0.000 0.558 171 R N 0.603 121.263 120.500 0.267 0.000 2.912 171 R HA 0.643 4.983 4.340 -0.000 0.000 0.262 171 R C -1.662 174.740 176.300 0.169 0.000 1.057 171 R CA -1.080 55.140 56.100 0.199 0.000 0.981 171 R CB 1.965 32.420 30.300 0.258 0.000 1.201 171 R HN 0.541 nan 8.270 nan 0.000 0.484 172 I N 1.305 121.887 120.570 0.019 0.000 2.411 172 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 172 I C 0.697 176.828 176.117 0.023 0.000 1.012 172 I CA -0.251 61.005 61.300 -0.073 0.000 1.119 172 I CB 1.955 39.822 38.000 -0.221 0.000 1.261 172 I HN 0.810 nan 8.210 nan 0.000 0.448 173 A N 5.173 128.048 122.820 0.092 0.000 1.898 173 A HA 0.580 4.900 4.320 -0.000 0.000 0.214 173 A C 1.008 178.682 177.584 0.149 0.000 1.183 173 A CA 1.256 53.376 52.037 0.139 0.000 0.622 173 A CB 0.120 19.193 19.000 0.122 0.000 0.824 173 A HN 0.778 nan 8.150 nan 0.000 0.444 174 A N -1.788 121.058 122.820 0.044 0.000 2.586 174 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 174 A C -1.508 175.891 177.584 -0.309 0.000 1.086 174 A CA -0.459 51.452 52.037 -0.209 0.000 0.665 174 A CB 0.532 19.332 19.000 -0.334 0.000 1.279 174 A HN 0.300 nan 8.150 nan 0.000 0.423 175 I N 1.743 121.997 120.570 -0.526 0.000 2.499 175 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 175 I C -1.116 174.702 176.117 -0.498 0.000 1.048 175 I CA -0.416 60.661 61.300 -0.373 0.000 1.062 175 I CB 2.056 39.947 38.000 -0.182 0.000 1.238 175 I HN 0.625 nan 8.210 nan 0.000 0.426 176 H N 7.139 126.181 119.070 -0.048 0.000 2.551 176 H HA 0.465 5.021 4.556 -0.000 0.000 0.321 176 H C -0.644 174.681 175.328 -0.004 0.000 1.028 176 H CA -0.567 55.460 56.048 -0.035 0.000 1.215 176 H CB 1.940 31.668 29.762 -0.056 0.000 1.414 176 H HN 0.397 nan 8.280 nan 0.000 0.480 177 I N 3.924 124.567 120.570 0.121 0.000 2.291 177 I HA 0.069 4.239 4.170 -0.000 0.000 0.292 177 I C 0.467 176.635 176.117 0.086 0.000 1.064 177 I CA -0.221 61.132 61.300 0.088 0.000 1.269 177 I CB 0.462 38.507 38.000 0.075 0.000 1.418 177 I HN 0.201 nan 8.210 nan 0.000 0.485 178 K N 6.901 127.328 120.400 0.046 0.000 2.206 178 K HA 0.684 5.004 4.320 -0.000 0.000 0.268 178 K C -0.492 176.131 176.600 0.038 0.000 1.111 178 K CA -0.205 56.102 56.287 0.034 0.000 0.955 178 K CB 0.974 33.476 32.500 0.003 0.000 1.406 178 K HN 0.691 nan 8.250 nan 0.000 0.427 179 A N 0.947 123.796 122.820 0.049 0.000 2.594 179 A HA 0.619 4.939 4.320 -0.000 0.000 0.295 179 A C -0.000 177.612 177.584 0.047 0.000 1.071 179 A CA -0.554 51.511 52.037 0.046 0.000 0.685 179 A CB 1.474 20.498 19.000 0.040 0.000 1.285 179 A HN 0.528 nan 8.150 nan 0.000 0.405 180 A N 0.233 123.078 122.820 0.040 0.000 2.195 180 A HA 0.461 4.781 4.320 -0.000 0.000 0.210 180 A C 1.290 178.895 177.584 0.036 0.000 1.165 180 A CA 1.318 53.377 52.037 0.037 0.000 0.806 180 A CB -0.093 18.925 19.000 0.031 0.000 0.847 180 A HN 1.833 nan 8.150 nan 0.000 0.482 181 G N -0.212 108.608 108.800 0.033 0.000 4.044 181 G HA2 0.445 4.405 3.960 -0.000 0.000 0.297 181 G HA3 0.445 4.405 3.960 -0.000 0.000 0.297 181 G C -0.361 174.553 174.900 0.023 0.000 1.101 181 G CA -0.012 45.105 45.100 0.027 0.000 0.884 181 G HN 0.097 nan 8.290 nan 0.000 0.538 182 V N 1.165 121.098 119.914 0.032 0.000 2.408 182 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 182 V C 0.393 176.509 176.094 0.036 0.000 1.047 182 V CA -0.264 62.041 62.300 0.009 0.000 0.937 182 V CB 1.425 33.245 31.823 -0.005 0.000 0.999 182 V HN 0.235 nan 8.190 nan 0.000 0.472 183 D N 3.215 123.617 120.400 0.003 0.000 2.269 183 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 183 D C 0.657 176.983 176.300 0.044 0.000 0.962 183 D CA 1.209 55.228 54.000 0.033 0.000 0.884 183 D CB 0.733 41.542 40.800 0.016 0.000 1.023 183 D HN 0.655 nan 8.370 nan 0.000 0.484 184 A N -0.067 122.721 122.820 -0.055 0.000 2.587 184 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 184 A C -1.279 176.127 177.584 -0.296 0.000 1.087 184 A CA -0.500 51.486 52.037 -0.084 0.000 0.692 184 A CB 1.823 20.824 19.000 0.001 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.424 120.121 119.914 -0.362 0.000 3.007 185 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 185 V C -0.540 175.523 176.094 -0.052 0.000 1.120 185 V CA -0.536 61.558 62.300 -0.344 0.000 0.980 185 V CB 2.043 33.416 31.823 -0.749 0.000 1.033 185 V HN 0.999 nan 8.190 nan 0.000 0.429 186 E N 1.929 122.138 120.200 0.015 0.000 2.256 186 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 186 E C -2.254 174.461 176.600 0.193 0.000 0.877 186 E CA -0.539 55.922 56.400 0.103 0.000 0.757 186 E CB 2.255 31.985 29.700 0.050 0.000 1.183 186 E HN 0.519 nan 8.360 nan 0.000 0.418 187 F N 4.174 124.189 119.950 0.109 0.000 2.507 187 F HA 0.380 4.907 4.527 -0.000 0.000 0.325 187 F C -1.093 174.822 175.800 0.191 0.000 1.116 187 F CA -0.245 57.850 58.000 0.159 0.000 0.930 187 F CB 1.347 40.497 39.000 0.250 0.000 1.146 187 F HN 0.491 nan 8.300 nan 0.000 0.447 188 Q N 5.730 125.155 119.800 -0.625 0.000 2.416 188 Q HA 0.714 5.054 4.340 -0.000 0.000 0.281 188 Q C -2.008 173.688 176.000 -0.506 0.000 1.067 188 Q CA -1.045 54.526 55.803 -0.387 0.000 0.809 188 Q CB 2.991 31.626 28.738 -0.173 0.000 1.418 188 Q HN 0.716 nan 8.270 nan 0.000 0.411 189 I N 1.794 122.281 120.570 -0.139 0.000 2.468 189 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 189 I C -1.063 175.066 176.117 0.021 0.000 1.038 189 I CA -0.651 60.613 61.300 -0.061 0.000 1.083 189 I CB 1.809 39.844 38.000 0.058 0.000 1.223 189 I HN 0.735 nan 8.210 nan 0.000 0.443 190 D N 5.335 125.721 120.400 -0.024 0.000 2.746 190 D HA -0.176 4.464 4.640 -0.000 0.000 0.236 190 D C 1.126 177.408 176.300 -0.031 0.000 1.129 190 D CA 1.692 55.684 54.000 -0.012 0.000 0.691 190 D CB -0.906 39.907 40.800 0.021 0.000 1.077 190 D HN 1.140 nan 8.370 nan 0.000 0.432 191 G N -1.504 107.262 108.800 -0.056 0.000 2.396 191 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 191 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 191 G C 0.627 175.465 174.900 -0.103 0.000 1.069 191 G CA 0.594 45.652 45.100 -0.070 0.000 0.633 191 G HN 0.568 nan 8.290 nan 0.000 0.517 192 T N 2.029 116.510 114.554 -0.122 0.000 2.817 192 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 192 T C 0.497 175.018 174.700 -0.299 0.000 0.958 192 T CA 0.448 62.391 62.100 -0.262 0.000 1.157 192 T CB 1.078 69.733 68.868 -0.355 0.000 0.898 192 T HN 0.345 nan 8.240 nan 0.000 0.536 193 K N 3.307 123.539 120.400 -0.282 0.000 2.183 193 K HA 0.114 4.434 4.320 -0.000 0.000 0.272 193 K C 0.149 176.667 176.600 -0.137 0.000 1.113 193 K CA -0.346 55.854 56.287 -0.146 0.000 0.949 193 K CB 0.142 32.594 32.500 -0.080 0.000 1.365 193 K HN 0.716 nan 8.250 nan 0.000 0.420 194 W N 2.109 123.474 121.300 0.108 0.000 2.467 194 W HA -0.021 4.639 4.660 -0.000 0.000 0.275 194 W C 0.543 177.200 176.519 0.231 0.000 1.239 194 W CA 0.037 57.501 57.345 0.198 0.000 1.266 194 W CB 0.450 30.100 29.460 0.317 0.000 1.112 194 W HN 0.164 nan 8.180 nan 0.000 0.576 195 R N 1.208 121.973 120.500 0.443 0.000 2.468 195 R HA 0.125 4.465 4.340 -0.000 0.000 0.302 195 R C -0.895 175.531 176.300 0.211 0.000 1.041 195 R CA -0.528 55.767 56.100 0.325 0.000 0.899 195 R CB 0.894 31.418 30.300 0.374 0.000 1.167 195 R HN -0.159 nan 8.270 nan 0.000 0.483 196 D N 1.172 121.657 120.400 0.142 0.000 2.346 196 D HA -0.066 4.574 4.640 -0.000 0.000 0.236 196 D C 0.074 176.433 176.300 0.098 0.000 1.259 196 D CA -0.186 53.869 54.000 0.091 0.000 0.898 196 D CB 0.922 41.763 40.800 0.068 0.000 1.178 196 D HN 0.177 nan 8.370 nan 0.000 0.457 197 L N 2.706 123.967 121.223 0.065 0.000 2.652 197 L HA 0.092 4.432 4.340 -0.000 0.000 0.284 197 L C -0.520 176.395 176.870 0.075 0.000 1.204 197 L CA 0.447 55.319 54.840 0.054 0.000 1.105 197 L CB -0.841 41.234 42.059 0.026 0.000 1.393 197 L HN 0.191 nan 8.230 nan 0.000 0.452 198 L N 4.320 125.616 121.223 0.121 0.000 2.290 198 L HA 0.262 4.602 4.340 -0.000 0.000 0.284 198 L C 0.763 177.747 176.870 0.189 0.000 1.078 198 L CA -0.514 54.418 54.840 0.154 0.000 0.815 198 L CB 0.789 42.962 42.059 0.190 0.000 1.162 198 L HN 0.479 nan 8.230 nan 0.000 0.435 199 K N 2.098 122.580 120.400 0.137 0.000 2.355 199 K HA -0.034 4.286 4.320 -0.000 0.000 0.270 199 K C 1.040 177.760 176.600 0.199 0.000 1.003 199 K CA 0.087 56.457 56.287 0.138 0.000 0.957 199 K CB 0.983 33.531 32.500 0.079 0.000 0.939 199 K HN 0.419 nan 8.250 nan 0.000 0.482 200 K N 2.549 123.096 120.400 0.245 0.000 2.059 200 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 200 K C 1.682 178.321 176.600 0.065 0.000 1.050 200 K CA 1.994 58.412 56.287 0.219 0.000 0.927 200 K CB -0.174 32.449 32.500 0.206 0.000 0.714 200 K HN 0.685 nan 8.250 nan 0.000 0.447 201 A N 1.238 124.097 122.820 0.065 0.000 1.940 201 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 201 A C 1.705 179.325 177.584 0.060 0.000 1.176 201 A CA 2.061 54.125 52.037 0.045 0.000 0.631 201 A CB -0.521 18.495 19.000 0.028 0.000 0.814 201 A HN 0.476 nan 8.150 nan 0.000 0.446 202 D N -0.816 119.623 120.400 0.065 0.000 2.137 202 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 202 D C 1.821 178.186 176.300 0.108 0.000 0.970 202 D CA 1.406 55.459 54.000 0.089 0.000 0.837 202 D CB -0.424 40.420 40.800 0.073 0.000 0.981 202 D HN 0.570 nan 8.370 nan 0.000 0.475 203 N N 0.852 119.574 118.700 0.036 0.000 2.142 203 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 203 N C 1.085 176.529 175.510 -0.110 0.000 1.023 203 N CA 1.303 54.307 53.050 -0.076 0.000 0.852 203 N CB 0.116 38.424 38.487 -0.299 0.000 0.998 203 N HN -0.120 nan 8.380 nan 0.000 0.424 204 D N -1.098 119.243 120.400 -0.099 0.000 2.219 204 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 204 D C 1.353 177.658 176.300 0.008 0.000 0.970 204 D CA 0.613 54.568 54.000 -0.075 0.000 0.851 204 D CB -0.330 40.438 40.800 -0.055 0.000 0.943 204 D HN 0.444 nan 8.370 nan 0.000 0.488 205 Y N 1.069 121.341 120.300 -0.046 0.000 2.220 205 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 205 Y C 1.978 177.876 175.900 -0.004 0.000 1.129 205 Y CA 1.142 59.228 58.100 -0.024 0.000 1.161 205 Y CB -0.245 38.206 38.460 -0.014 0.000 0.997 205 Y HN -0.100 nan 8.280 nan 0.000 0.522 206 I N -0.354 120.207 120.570 -0.015 0.000 2.252 206 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 206 I C 2.309 178.444 176.117 0.030 0.000 1.102 206 I CA 1.119 62.411 61.300 -0.014 0.000 1.385 206 I CB -0.465 37.597 38.000 0.103 0.000 1.064 206 I HN 0.244 nan 8.210 nan 0.000 0.414 207 L N 0.467 121.670 121.223 -0.034 0.000 1.989 207 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 207 L C 2.566 179.415 176.870 -0.035 0.000 1.071 207 L CA 1.708 56.524 54.840 -0.039 0.000 0.749 207 L CB -0.624 41.370 42.059 -0.108 0.000 0.890 207 L HN 0.249 nan 8.230 nan 0.000 0.431 208 E N -0.539 119.600 120.200 -0.102 0.000 2.204 208 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 208 E C 2.116 178.602 176.600 -0.190 0.000 0.990 208 E CA 0.808 57.133 56.400 -0.125 0.000 0.821 208 E CB -0.108 29.519 29.700 -0.121 0.000 0.750 208 E HN 0.474 nan 8.360 nan 0.000 0.477 209 Q N -0.220 119.395 119.800 -0.308 0.000 2.291 209 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 209 Q C 0.397 176.098 176.000 -0.498 0.000 0.976 209 Q CA 1.060 56.583 55.803 -0.467 0.000 0.875 209 Q CB 0.180 28.550 28.738 -0.613 0.000 0.927 209 Q HN 0.399 nan 8.270 nan 0.000 0.450 210 Y N -1.499 118.715 120.300 -0.142 0.000 2.681 210 Y HA 0.302 4.852 4.550 -0.000 0.000 0.267 210 Y C 1.071 176.929 175.900 -0.070 0.000 1.166 210 Y CA 0.201 58.247 58.100 -0.090 0.000 1.209 210 Y CB 1.034 39.449 38.460 -0.075 0.000 1.161 210 Y HN 0.170 nan 8.280 nan 0.000 0.534 211 G N 0.169 108.964 108.800 -0.008 0.000 2.148 211 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 211 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 211 G C 0.170 175.065 174.900 -0.009 0.000 0.981 211 G CA -0.194 44.899 45.100 -0.012 0.000 0.670 211 G HN 0.111 nan 8.290 nan 0.000 0.528 212 K N 0.168 120.557 120.400 -0.017 0.000 2.098 212 K HA 0.773 5.093 4.320 -0.000 0.000 0.261 212 K C 0.304 176.859 176.600 -0.075 0.000 0.987 212 K CA 0.092 56.345 56.287 -0.058 0.000 0.916 212 K CB 1.753 34.204 32.500 -0.082 0.000 1.039 212 K HN 0.681 nan 8.250 nan 0.000 0.455 213 A N 1.624 124.387 122.820 -0.095 0.000 2.292 213 A HA 0.424 4.744 4.320 -0.000 0.000 0.319 213 A C -0.284 177.244 177.584 -0.094 0.000 1.206 213 A CA -0.772 51.215 52.037 -0.083 0.000 0.835 213 A CB 0.656 19.611 19.000 -0.075 0.000 1.164 213 A HN 0.373 nan 8.150 nan 0.000 0.505 214 V N 4.022 123.891 119.914 -0.076 0.000 2.508 214 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 214 V C 0.308 176.362 176.094 -0.066 0.000 1.041 214 V CA 0.142 62.396 62.300 -0.076 0.000 1.016 214 V CB 0.437 32.221 31.823 -0.065 0.000 0.984 214 V HN 0.700 nan 8.190 nan 0.000 0.478 215 L N 4.104 125.286 121.223 -0.069 0.000 2.350 215 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 215 L C 0.166 177.015 176.870 -0.035 0.000 1.099 215 L CA -0.783 54.021 54.840 -0.060 0.000 0.808 215 L CB 0.732 42.744 42.059 -0.078 0.000 1.149 215 L HN 0.542 nan 8.230 nan 0.000 0.442 216 D N 2.950 123.334 120.400 -0.027 0.000 2.455 216 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 216 D C 0.460 176.760 176.300 0.001 0.000 1.138 216 D CA 0.418 54.412 54.000 -0.011 0.000 0.877 216 D CB 0.214 41.008 40.800 -0.010 0.000 1.187 216 D HN 0.449 nan 8.370 nan 0.000 0.451 217 N N 0.643 119.352 118.700 0.016 0.000 2.721 217 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 217 N C -0.809 174.725 175.510 0.041 0.000 1.072 217 N CA 0.938 54.006 53.050 0.030 0.000 0.710 217 N CB -1.264 37.239 38.487 0.025 0.000 0.993 217 N HN 0.344 nan 8.380 nan 0.000 0.547 218 T N 0.273 114.854 114.554 0.045 0.000 2.952 218 T HA 0.317 4.667 4.350 -0.000 0.000 0.305 218 T C -1.009 173.747 174.700 0.092 0.000 1.064 218 T CA -0.484 61.655 62.100 0.066 0.000 1.008 218 T CB 1.866 70.752 68.868 0.030 0.000 1.078 218 T HN 0.179 nan 8.240 nan 0.000 0.459 219 Y N 2.405 122.708 120.300 0.004 0.000 2.478 219 Y HA 0.437 4.987 4.550 -0.000 0.000 0.329 219 Y C 0.012 175.885 175.900 -0.045 0.000 0.967 219 Y CA -0.396 57.694 58.100 -0.017 0.000 1.255 219 Y CB 0.717 39.168 38.460 -0.016 0.000 1.103 219 Y HN 0.561 nan 8.280 nan 0.000 0.497 220 T N 7.338 121.789 114.554 -0.172 0.000 2.771 220 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 220 T C 0.003 174.504 174.700 -0.332 0.000 0.954 220 T CA -0.249 61.739 62.100 -0.186 0.000 1.045 220 T CB 0.398 69.224 68.868 -0.071 0.000 0.917 220 T HN 0.510 nan 8.240 nan 0.000 0.484 221 I N 3.442 123.761 120.570 -0.418 0.000 2.442 221 I HA 0.167 4.337 4.170 -0.000 0.000 0.279 221 I C 0.156 175.733 176.117 -0.901 0.000 1.081 221 I CA -0.558 60.385 61.300 -0.595 0.000 1.197 221 I CB 0.534 38.181 38.000 -0.590 0.000 1.394 221 I HN 0.476 nan 8.210 nan 0.000 0.488 222 D N 4.823 124.837 120.400 -0.643 0.000 2.339 222 D HA 0.105 4.745 4.640 -0.000 0.000 0.256 222 D C 0.389 176.366 176.300 -0.538 0.000 1.214 222 D CA 0.089 53.783 54.000 -0.510 0.000 0.877 222 D CB 0.773 41.393 40.800 -0.301 0.000 1.111 222 D HN 0.253 nan 8.370 nan 0.000 0.478 223 F N 1.999 121.829 119.950 -0.200 0.000 2.727 223 F HA 0.227 4.754 4.527 -0.000 0.000 0.302 223 F C 1.431 177.146 175.800 -0.142 0.000 1.097 223 F CA 0.086 57.975 58.000 -0.185 0.000 1.330 223 F CB 0.147 39.022 39.000 -0.208 0.000 1.084 223 F HN 0.260 nan 8.300 nan 0.000 0.578 224 M N -0.188 119.406 119.600 -0.010 0.000 3.114 224 M HA 0.183 4.663 4.480 -0.000 0.000 0.386 224 M C 0.931 177.175 176.300 -0.093 0.000 1.417 224 M CA 0.088 55.374 55.300 -0.024 0.000 0.785 224 M CB 0.496 33.106 32.600 0.016 0.000 1.413 224 M HN 0.128 nan 8.290 nan 0.000 0.498 225 L N 0.149 121.242 121.223 -0.216 0.000 2.079 225 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 225 L C 1.921 178.617 176.870 -0.291 0.000 1.081 225 L CA 1.667 56.281 54.840 -0.378 0.000 0.752 225 L CB -0.223 41.335 42.059 -0.835 0.000 0.896 225 L HN 0.477 nan 8.230 nan 0.000 0.433 226 E N -0.862 119.213 120.200 -0.209 0.000 2.435 226 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 226 E C 1.494 178.106 176.600 0.020 0.000 1.029 226 E CA 0.526 56.910 56.400 -0.027 0.000 0.865 226 E CB 0.231 29.933 29.700 0.003 0.000 0.833 226 E HN 0.566 nan 8.360 nan 0.000 0.510 227 G N 2.263 111.060 108.800 -0.005 0.000 2.175 227 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 227 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 227 G C -0.063 174.846 174.900 0.016 0.000 0.982 227 G CA 0.165 45.269 45.100 0.007 0.000 0.641 227 G HN 0.301 nan 8.290 nan 0.000 0.527 228 D N 0.496 120.908 120.400 0.019 0.000 2.325 228 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 228 D C 1.434 177.729 176.300 -0.007 0.000 1.196 228 D CA 0.297 54.316 54.000 0.032 0.000 0.866 228 D CB 1.405 42.246 40.800 0.068 0.000 1.101 228 D HN 0.191 nan 8.370 nan 0.000 0.476 229 V N 5.205 125.058 119.914 -0.100 0.000 2.594 229 V HA -0.222 3.898 4.120 -0.000 0.000 0.253 229 V C 0.864 176.789 176.094 -0.282 0.000 1.069 229 V CA 1.533 63.714 62.300 -0.199 0.000 1.082 229 V CB -0.680 30.934 31.823 -0.348 0.000 0.680 229 V HN 0.606 nan 8.190 nan 0.000 0.469 230 Y N -0.672 119.626 120.300 -0.004 0.000 2.502 230 Y HA 0.141 4.691 4.550 -0.000 0.000 0.295 230 Y C 2.207 178.089 175.900 -0.031 0.000 1.193 230 Y CA 0.238 58.323 58.100 -0.025 0.000 1.295 230 Y CB -0.085 38.352 38.460 -0.039 0.000 1.059 230 Y HN 0.300 nan 8.280 nan 0.000 0.514 231 Q N -0.172 119.665 119.800 0.062 0.000 2.384 231 Q HA 0.080 4.420 4.340 -0.000 0.000 0.207 231 Q C 0.976 176.963 176.000 -0.022 0.000 0.904 231 Q CA 0.250 56.065 55.803 0.020 0.000 0.933 231 Q CB -0.021 28.731 28.738 0.024 0.000 1.077 231 Q HN 0.414 nan 8.270 nan 0.000 0.522 232 S N -0.778 114.915 115.700 -0.011 0.000 2.589 232 S HA 0.274 4.744 4.470 -0.000 0.000 0.265 232 S C 0.470 174.951 174.600 -0.198 0.000 1.342 232 S CA -0.764 57.410 58.200 -0.044 0.000 1.005 232 S CB 0.980 64.207 63.200 0.044 0.000 0.909 232 S HN -0.042 nan 8.310 nan 0.000 0.555 233 V N 2.455 122.129 119.914 -0.401 0.000 2.446 233 V HA 0.147 4.267 4.120 -0.000 0.000 0.276 233 V C 0.155 176.148 176.094 -0.167 0.000 1.030 233 V CA -0.428 61.614 62.300 -0.429 0.000 1.033 233 V CB 0.136 31.569 31.823 -0.650 0.000 0.993 233 V HN 0.741 nan 8.190 nan 0.000 0.477 234 L N 7.404 128.558 121.223 -0.115 0.000 2.268 234 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 234 L C 0.231 177.099 176.870 -0.003 0.000 1.064 234 L CA 0.174 55.008 54.840 -0.011 0.000 0.824 234 L CB 0.509 42.574 42.059 0.010 0.000 1.202 234 L HN 0.549 nan 8.230 nan 0.000 0.433 235 L N 5.381 126.627 121.223 0.037 0.000 2.450 235 L HA 0.086 4.426 4.340 -0.000 0.000 0.256 235 L C 0.529 177.421 176.870 0.037 0.000 1.374 235 L CA 0.147 55.008 54.840 0.036 0.000 1.210 235 L CB -0.839 41.254 42.059 0.058 0.000 1.394 235 L HN 0.637 nan 8.230 nan 0.000 0.438 236 D N 1.381 121.795 120.400 0.023 0.000 2.390 236 D HA -0.071 4.569 4.640 -0.000 0.000 0.249 236 D C 0.981 177.293 176.300 0.020 0.000 1.144 236 D CA 0.090 54.106 54.000 0.025 0.000 0.880 236 D CB 1.236 42.049 40.800 0.022 0.000 1.182 236 D HN 0.463 nan 8.370 nan 0.000 0.451 237 Q N 3.398 123.211 119.800 0.021 0.000 2.133 237 Q HA -0.207 4.133 4.340 -0.000 0.000 0.208 237 Q C 1.490 177.496 176.000 0.011 0.000 0.991 237 Q CA 1.429 57.240 55.803 0.014 0.000 0.867 237 Q CB 0.088 28.836 28.738 0.015 0.000 0.911 237 Q HN 0.533 nan 8.270 nan 0.000 0.417 238 M N 0.460 120.069 119.600 0.014 0.000 2.700 238 M HA 0.055 4.535 4.480 -0.000 0.000 0.249 238 M C 0.273 176.581 176.300 0.013 0.000 1.082 238 M CA 0.498 55.806 55.300 0.013 0.000 1.077 238 M CB -0.543 32.067 32.600 0.016 0.000 1.477 238 M HN 0.191 nan 8.290 nan 0.000 0.529 239 I N 1.410 121.987 120.570 0.012 0.000 2.598 239 I HA -0.139 4.031 4.170 -0.000 0.000 0.284 239 I C 1.458 177.576 176.117 0.002 0.000 1.140 239 I CA 0.094 61.400 61.300 0.010 0.000 1.420 239 I CB 0.624 38.628 38.000 0.008 0.000 1.387 239 I HN 0.225 nan 8.210 nan 0.000 0.553 240 Q N 3.416 123.215 119.800 -0.001 0.000 2.392 240 Q HA 0.160 4.500 4.340 -0.000 0.000 0.219 240 Q C -0.420 175.571 176.000 -0.016 0.000 0.895 240 Q CA 0.567 56.366 55.803 -0.007 0.000 0.929 240 Q CB 0.605 29.340 28.738 -0.006 0.000 1.077 240 Q HN 0.641 nan 8.270 nan 0.000 0.532 241 D N 0.078 120.464 120.400 -0.023 0.000 2.890 241 D HA 0.252 4.892 4.640 -0.000 0.000 0.233 241 D C -1.773 174.488 176.300 -0.065 0.000 1.306 241 D CA -0.276 53.700 54.000 -0.040 0.000 0.929 241 D CB 1.285 42.059 40.800 -0.044 0.000 1.512 241 D HN -0.174 nan 8.370 nan 0.000 0.568 242 L N 4.645 125.828 121.223 -0.065 0.000 2.366 242 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 242 L C -0.969 175.846 176.870 -0.092 0.000 1.010 242 L CA -0.371 54.414 54.840 -0.092 0.000 0.879 242 L CB 0.676 42.733 42.059 -0.003 0.000 1.228 242 L HN 0.584 nan 8.230 nan 0.000 0.439 243 R N 3.790 124.177 120.500 -0.189 0.000 2.778 243 R HA 0.726 5.066 4.340 -0.000 0.000 0.277 243 R C -1.798 174.463 176.300 -0.065 0.000 0.977 243 R CA -0.752 55.284 56.100 -0.106 0.000 0.950 243 R CB 1.994 32.237 30.300 -0.095 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.939 124.182 121.223 0.033 0.000 2.376 244 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 244 L C -1.170 175.720 176.870 0.032 0.000 0.987 244 L CA -0.237 54.665 54.840 0.103 0.000 0.828 244 L CB 1.779 43.919 42.059 0.136 0.000 1.249 244 L HN 0.569 nan 8.230 nan 0.000 0.409 245 K N 5.988 126.400 120.400 0.021 0.000 2.334 245 K HA 0.527 4.847 4.320 -0.000 0.000 0.265 245 K C -1.090 175.484 176.600 -0.043 0.000 1.039 245 K CA -0.471 55.809 56.287 -0.011 0.000 0.920 245 K CB 1.165 33.658 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.304 122.842 120.570 -0.054 0.000 2.321 246 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 246 I C -0.299 175.773 176.117 -0.075 0.000 0.998 246 I CA -0.466 60.776 61.300 -0.097 0.000 1.227 246 I CB 1.195 39.142 38.000 -0.089 0.000 1.368 246 I HN 0.336 nan 8.210 nan 0.000 0.466 247 D N 4.646 124.990 120.400 -0.093 0.000 2.443 247 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 247 D C -0.224 176.046 176.300 -0.049 0.000 1.097 247 D CA 0.185 54.151 54.000 -0.056 0.000 0.865 247 D CB 1.237 42.010 40.800 -0.046 0.000 1.034 247 D HN 0.362 nan 8.370 nan 0.000 0.511 248 S N 0.277 115.959 115.700 -0.030 0.000 2.722 248 S HA 0.558 5.028 4.470 -0.000 0.000 0.292 248 S C 1.067 175.665 174.600 -0.003 0.000 1.135 248 S CA -0.497 57.693 58.200 -0.015 0.000 1.003 248 S CB 0.991 64.186 63.200 -0.008 0.000 1.067 248 S HN 0.472 nan 8.310 nan 0.000 0.546 249 T N -0.358 114.199 114.554 0.004 0.000 3.043 249 T HA 0.462 4.812 4.350 -0.000 0.000 0.272 249 T C 0.200 174.906 174.700 0.010 0.000 0.990 249 T CA -0.170 61.935 62.100 0.008 0.000 0.897 249 T CB -0.129 68.746 68.868 0.011 0.000 1.111 249 T HN 0.435 nan 8.240 nan 0.000 0.529 250 M N 1.247 120.854 119.600 0.012 0.000 2.644 250 M HA 0.436 4.916 4.480 -0.000 0.000 0.304 250 M C -1.499 174.811 176.300 0.016 0.000 1.215 250 M CA -0.710 54.599 55.300 0.015 0.000 0.871 250 M CB 2.673 35.284 32.600 0.019 0.000 1.740 250 M HN -0.082 nan 8.290 nan 0.000 0.464 251 D N 3.061 123.472 120.400 0.018 0.000 2.485 251 D HA 0.212 4.852 4.640 -0.000 0.000 0.229 251 D C -1.093 175.223 176.300 0.026 0.000 1.101 251 D CA 0.213 54.225 54.000 0.020 0.000 0.906 251 D CB 0.708 41.518 40.800 0.017 0.000 1.019 251 D HN 0.610 nan 8.370 nan 0.000 0.516 252 E N 1.691 121.911 120.200 0.032 0.000 2.459 252 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 252 E C -1.177 175.457 176.600 0.057 0.000 0.987 252 E CA -0.916 55.510 56.400 0.043 0.000 0.828 252 E CB 1.626 31.352 29.700 0.043 0.000 1.428 252 E HN 0.128 nan 8.360 nan 0.000 0.457 253 Q N 0.980 120.827 119.800 0.077 0.000 2.314 253 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 253 Q C -1.368 174.710 176.000 0.131 0.000 0.951 253 Q CA -0.544 55.327 55.803 0.113 0.000 0.909 253 Q CB 1.434 30.254 28.738 0.138 0.000 1.236 253 Q HN 0.584 nan 8.270 nan 0.000 0.444 254 A N 3.897 126.783 122.820 0.111 0.000 2.303 254 A HA 0.335 4.655 4.320 -0.000 0.000 0.317 254 A C -0.729 176.871 177.584 0.027 0.000 1.149 254 A CA -0.575 51.505 52.037 0.072 0.000 0.822 254 A CB 1.054 20.080 19.000 0.044 0.000 1.131 254 A HN 0.866 nan 8.150 nan 0.000 0.493 255 E N 2.415 122.571 120.200 -0.072 0.000 2.055 255 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 255 E C -0.999 175.489 176.600 -0.187 0.000 0.949 255 E CA -0.550 55.638 56.400 -0.355 0.000 0.775 255 E CB 0.404 29.864 29.700 -0.401 0.000 1.097 255 E HN 0.483 nan 8.360 nan 0.000 0.404 256 I N 6.210 126.703 120.570 -0.128 0.000 2.312 256 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 256 I C 0.069 176.242 176.117 0.093 0.000 1.031 256 I CA -0.664 60.654 61.300 0.030 0.000 1.293 256 I CB 0.448 38.501 38.000 0.088 0.000 1.403 256 I HN 0.510 nan 8.210 nan 0.000 0.484 257 I N 7.741 128.366 120.570 0.091 0.000 2.315 257 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 257 I C 0.134 176.349 176.117 0.162 0.000 1.006 257 I CA -0.653 60.716 61.300 0.116 0.000 1.265 257 I CB 1.445 39.502 38.000 0.096 0.000 1.387 257 I HN 0.079 nan 8.210 nan 0.000 0.475 258 V N 6.494 126.517 119.914 0.183 0.000 2.378 258 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 258 V C 0.229 176.311 176.094 -0.019 0.000 1.016 258 V CA -0.797 61.518 62.300 0.025 0.000 0.840 258 V CB 1.610 33.427 31.823 -0.011 0.000 0.994 258 V HN 0.623 nan 8.190 nan 0.000 0.431 259 E N 4.509 124.678 120.200 -0.053 0.000 1.963 259 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 259 E C -1.138 175.466 176.600 0.007 0.000 1.061 259 E CA -0.214 56.215 56.400 0.048 0.000 0.847 259 E CB 0.641 30.404 29.700 0.106 0.000 1.083 259 E HN 0.601 nan 8.360 nan 0.000 0.402 260 Y N 1.822 122.238 120.300 0.193 0.000 2.295 260 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 260 Y C 0.638 176.643 175.900 0.175 0.000 1.311 260 Y CA -0.225 57.988 58.100 0.189 0.000 1.430 260 Y CB 0.907 39.513 38.460 0.243 0.000 1.339 260 Y HN 0.284 nan 8.280 nan 0.000 0.552 261 M N 0.371 120.157 119.600 0.311 0.000 2.413 261 M HA 0.623 5.103 4.480 -0.000 0.000 0.287 261 M C -0.581 175.414 176.300 -0.508 0.000 1.186 261 M CA -0.532 54.733 55.300 -0.058 0.000 0.927 261 M CB 2.972 35.676 32.600 0.173 0.000 1.715 261 M HN 0.798 nan 8.290 nan 0.000 0.478 262 G N 0.580 108.567 108.800 -1.355 0.000 2.325 262 G HA2 0.404 4.364 3.960 -0.000 0.000 0.297 262 G HA3 0.404 4.364 3.960 -0.000 0.000 0.297 262 G C -1.920 172.381 174.900 -0.998 0.000 1.448 262 G CA -0.876 43.305 45.100 -1.533 0.000 0.838 262 G HN 0.526 nan 8.290 nan 0.000 0.579 263 V N 0.977 120.599 119.914 -0.487 0.000 2.446 263 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 263 V C 0.445 176.519 176.094 -0.033 0.000 1.030 263 V CA -0.018 62.241 62.300 -0.068 0.000 1.033 263 V CB 0.569 32.434 31.823 0.071 0.000 0.993 263 V HN 0.668 nan 8.190 nan 0.000 0.477 264 W N 5.437 126.697 121.300 -0.065 0.000 2.295 264 W HA 0.280 4.940 4.660 -0.000 0.000 0.335 264 W C 0.678 177.217 176.519 0.033 0.000 1.351 264 W CA 0.767 58.119 57.345 0.012 0.000 1.273 264 W CB 0.638 30.108 29.460 0.017 0.000 1.214 264 W HN 0.602 nan 8.180 nan 0.000 0.563 265 S N 5.179 120.409 115.700 -0.783 0.000 2.536 265 S HA 0.300 4.769 4.470 -0.000 0.000 0.287 265 S C 0.906 174.759 174.600 -1.245 0.000 1.101 265 S CA -0.839 56.924 58.200 -0.729 0.000 0.950 265 S CB 1.424 64.442 63.200 -0.302 0.000 1.056 265 S HN 0.733 nan 8.310 nan 0.000 0.481 266 R N 2.494 122.471 120.500 -0.871 0.000 2.139 266 R HA -0.018 4.322 4.340 -0.000 0.000 0.243 266 R C 0.290 176.371 176.300 -0.366 0.000 1.145 266 R CA 1.876 57.638 56.100 -0.564 0.000 0.976 266 R CB -0.106 30.080 30.300 -0.191 0.000 0.866 266 R HN 0.670 nan 8.270 nan 0.000 0.449 267 N N -0.617 117.905 118.700 -0.297 0.000 2.416 267 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 267 N C -0.221 175.200 175.510 -0.147 0.000 1.294 267 N CA 0.171 53.117 53.050 -0.174 0.000 0.891 267 N CB 1.695 40.121 38.487 -0.102 0.000 1.238 267 N HN 0.162 nan 8.380 nan 0.000 0.508 268 G N 0.033 108.707 108.800 -0.211 0.000 2.795 268 G HA2 0.431 4.391 3.960 -0.000 0.000 0.267 268 G HA3 0.431 4.391 3.960 -0.000 0.000 0.267 268 G C -0.310 174.553 174.900 -0.062 0.000 1.362 268 G CA -0.507 44.551 45.100 -0.070 0.000 1.048 268 G HN 0.028 nan 8.290 nan 0.000 0.547 269 F N 0.000 119.806 119.950 -0.240 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.766 58.000 -0.390 0.000 1.383 269 F CB 0.000 38.435 39.000 -0.942 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574