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 2vvf_1_B 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 0.728 121.210 120.500 -0.030 0.000 2.549 2 R HA 0.758 5.098 4.340 0.000 0.000 0.267 2 R C -0.551 175.734 176.300 -0.025 0.000 1.045 2 R CA -0.520 55.595 56.100 0.026 0.000 1.115 2 R CB 1.554 31.946 30.300 0.153 0.000 1.121 2 R HN 0.649 nan 8.270 nan 0.000 0.543 3 S N 0.985 116.742 115.700 0.095 0.000 2.519 3 S HA 0.527 4.997 4.470 0.000 0.000 0.309 3 S C -0.997 173.841 174.600 0.396 0.000 1.100 3 S CA -0.885 57.376 58.200 0.102 0.000 1.059 3 S CB 0.941 64.167 63.200 0.043 0.000 1.008 3 S HN 0.240 nan 8.310 nan 0.000 0.478 4 F N 2.626 122.576 119.950 0.000 0.000 2.361 4 F HA 0.614 5.141 4.527 -0.000 0.000 0.364 4 F C -0.443 175.365 175.800 0.014 0.000 1.120 4 F CA -1.756 56.251 58.000 0.012 0.000 1.102 4 F CB 0.884 39.892 39.000 0.014 0.000 1.183 4 F HN 0.389 nan 8.300 nan 0.000 0.476 5 L N 3.688 125.020 121.223 0.181 0.000 2.346 5 L HA 0.416 4.756 4.340 0.000 0.000 0.274 5 L C 0.064 176.985 176.870 0.085 0.000 1.007 5 L CA -0.636 54.272 54.840 0.113 0.000 0.818 5 L CB 1.506 43.618 42.059 0.089 0.000 1.284 5 L HN 0.326 nan 8.230 nan 0.000 0.424 6 N N 2.779 121.520 118.700 0.068 0.000 2.482 6 N HA 0.174 4.915 4.740 0.000 0.000 0.242 6 N C -0.412 175.127 175.510 0.049 0.000 1.100 6 N CA -0.537 52.543 53.050 0.051 0.000 0.946 6 N CB 0.562 39.074 38.487 0.042 0.000 1.227 6 N HN 0.327 nan 8.380 nan 0.000 0.508 7 L N 2.295 123.549 121.223 0.052 0.000 2.536 7 L HA -0.075 4.265 4.340 0.000 0.000 0.294 7 L C 1.091 177.983 176.870 0.037 0.000 1.257 7 L CA 0.505 55.375 54.840 0.051 0.000 0.850 7 L CB -0.033 42.051 42.059 0.042 0.000 1.105 7 L HN 0.390 nan 8.230 nan 0.000 0.517 8 N N 0.402 119.122 118.700 0.033 0.000 2.374 8 N HA -0.062 4.678 4.740 0.000 0.000 0.241 8 N C 0.044 175.569 175.510 0.025 0.000 1.262 8 N CA 0.047 53.112 53.050 0.026 0.000 0.880 8 N CB 0.256 38.755 38.487 0.020 0.000 1.105 8 N HN 0.637 nan 8.380 nan 0.000 0.438 9 S N 1.081 116.795 115.700 0.023 0.000 2.552 9 S HA 0.074 4.544 4.470 0.000 0.000 0.289 9 S C 0.380 174.997 174.600 0.029 0.000 1.304 9 S CA -0.574 57.641 58.200 0.026 0.000 1.063 9 S CB -0.163 63.050 63.200 0.022 0.000 0.848 9 S HN 0.330 nan 8.310 nan 0.000 0.499 10 I N 6.360 126.956 120.570 0.044 0.000 2.452 10 I HA 0.216 4.386 4.170 0.000 0.000 0.287 10 I C -1.905 174.233 176.117 0.034 0.000 1.079 10 I CA -1.923 59.409 61.300 0.054 0.000 1.387 10 I CB 0.458 38.526 38.000 0.113 0.000 1.404 10 I HN 0.518 nan 8.210 nan 0.000 0.522 11 P HA 0.082 nan 4.420 nan 0.000 0.271 11 P C -0.652 176.640 177.300 -0.014 0.000 1.216 11 P CA -0.119 62.978 63.100 -0.005 0.000 0.771 11 P CB 0.308 31.996 31.700 -0.020 0.000 0.864 12 N N -0.001 118.695 118.700 -0.007 0.000 2.671 12 N HA -0.129 4.611 4.740 0.000 0.000 0.261 12 N C -0.825 174.685 175.510 -0.000 0.000 1.053 12 N CA 0.453 53.497 53.050 -0.009 0.000 0.732 12 N CB -1.786 36.686 38.487 -0.026 0.000 0.887 12 N HN 0.146 nan 8.380 nan 0.000 0.546 13 V N 0.287 120.218 119.914 0.028 0.000 2.356 13 V HA 0.613 4.733 4.120 0.000 0.000 0.258 13 V C 0.809 176.932 176.094 0.049 0.000 1.065 13 V CA 0.059 62.394 62.300 0.059 0.000 0.935 13 V CB 0.670 32.548 31.823 0.091 0.000 1.061 13 V HN 0.602 nan 8.190 nan 0.000 0.484 14 A N 4.372 127.217 122.820 0.042 0.000 2.606 14 A HA 0.906 5.226 4.320 0.000 0.000 0.293 14 A C -0.136 177.469 177.584 0.036 0.000 1.082 14 A CA -0.307 51.750 52.037 0.034 0.000 0.685 14 A CB 1.321 20.332 19.000 0.018 0.000 1.284 14 A HN 1.175 nan 8.150 nan 0.000 0.408 15 A N -0.187 122.652 122.820 0.032 0.000 2.520 15 A HA 0.492 4.812 4.320 0.000 0.000 0.245 15 A C 1.597 179.193 177.584 0.020 0.000 1.072 15 A CA 1.141 53.196 52.037 0.030 0.000 0.761 15 A CB -0.783 18.232 19.000 0.024 0.000 1.004 15 A HN 2.846 nan 8.150 nan 0.000 0.499 16 G N 2.014 110.827 108.800 0.021 0.000 2.184 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 16 G C 0.215 175.115 174.900 -0.000 0.000 0.975 16 G CA 0.462 45.569 45.100 0.011 0.000 0.642 16 G HN 0.870 nan 8.290 nan 0.000 0.536 17 N N 0.165 118.864 118.700 -0.001 0.000 2.493 17 N HA 0.614 5.354 4.740 0.000 0.000 0.275 17 N C -0.332 175.140 175.510 -0.062 0.000 1.186 17 N CA -0.033 53.001 53.050 -0.028 0.000 0.978 17 N CB 1.338 39.809 38.487 -0.026 0.000 1.184 17 N HN 0.049 nan 8.380 nan 0.000 0.487 18 S N 0.703 116.341 115.700 -0.104 0.000 2.532 18 S HA 0.428 4.898 4.470 0.000 0.000 0.318 18 S C -0.463 173.971 174.600 -0.278 0.000 1.083 18 S CA -0.639 57.457 58.200 -0.173 0.000 1.131 18 S CB -0.182 62.947 63.200 -0.119 0.000 0.973 18 S HN 0.477 nan 8.310 nan 0.000 0.468 19 C N 1.903 120.882 119.300 -0.535 0.000 2.354 19 C HA 0.933 5.393 4.460 0.000 0.000 0.381 19 C C 0.704 175.222 174.990 -0.786 0.000 1.240 19 C CA -0.750 57.896 59.018 -0.620 0.000 2.089 19 C CB 1.369 28.769 27.740 -0.567 0.000 2.234 19 C HN 0.687 nan 8.230 nan 0.000 0.544 20 S N -0.476 114.963 115.700 -0.435 0.000 2.533 20 S HA 0.640 5.110 4.470 0.000 0.000 0.271 20 S C -1.498 173.076 174.600 -0.043 0.000 1.143 20 S CA -0.483 57.582 58.200 -0.226 0.000 0.891 20 S CB 0.680 63.789 63.200 -0.152 0.000 1.105 20 S HN 0.582 nan 8.310 nan 0.000 0.468 21 I N 4.296 124.888 120.570 0.036 0.000 2.361 21 I HA 0.286 4.456 4.170 0.000 0.000 0.282 21 I C -0.098 175.979 176.117 -0.067 0.000 1.075 21 I CA -0.473 60.833 61.300 0.011 0.000 1.205 21 I CB 0.835 38.842 38.000 0.011 0.000 1.406 21 I HN 0.448 nan 8.210 nan 0.000 0.481 22 K N 7.254 127.618 120.400 -0.060 0.000 2.349 22 K HA 0.396 4.716 4.320 0.000 0.000 0.289 22 K C -0.646 175.902 176.600 -0.087 0.000 1.064 22 K CA -0.276 55.967 56.287 -0.074 0.000 0.947 22 K CB 0.853 33.324 32.500 -0.049 0.000 1.007 22 K HN 0.494 nan 8.250 nan 0.000 0.478 23 L N 5.502 126.638 121.223 -0.145 0.000 2.292 23 L HA 0.308 4.648 4.340 0.000 0.000 0.284 23 L C -2.123 174.737 176.870 -0.017 0.000 1.065 23 L CA -2.417 52.324 54.840 -0.166 0.000 0.806 23 L CB 0.659 42.405 42.059 -0.522 0.000 1.175 23 L HN 0.284 nan 8.230 nan 0.000 0.431 24 P HA 0.153 nan 4.420 nan 0.000 0.271 24 P C -0.483 176.892 177.300 0.125 0.000 1.220 24 P CA -0.137 63.019 63.100 0.093 0.000 0.768 24 P CB 0.567 32.325 31.700 0.097 0.000 0.848 25 I N 2.167 122.771 120.570 0.056 0.000 2.581 25 I HA 0.413 4.583 4.170 0.000 0.000 0.288 25 I C 1.615 177.741 176.117 0.015 0.000 1.047 25 I CA 1.258 62.581 61.300 0.039 0.000 1.374 25 I CB 0.270 38.274 38.000 0.006 0.000 1.423 25 I HN 0.708 nan 8.210 nan 0.000 0.549 26 G N 3.636 112.433 108.800 -0.005 0.000 3.709 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.196 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.196 26 G C 0.230 175.094 174.900 -0.061 0.000 1.177 26 G CA -0.512 44.572 45.100 -0.028 0.000 0.906 26 G HN 0.459 nan 8.290 nan 0.000 0.416 27 Q N 0.232 119.962 119.800 -0.117 0.000 2.823 27 Q HA 0.664 5.004 4.340 0.000 0.000 0.230 27 Q C -0.902 174.960 176.000 -0.229 0.000 1.026 27 Q CA -0.300 55.393 55.803 -0.183 0.000 0.940 27 Q CB 0.790 29.379 28.738 -0.249 0.000 1.382 27 Q HN 0.160 nan 8.270 nan 0.000 0.502 28 T N 1.048 115.450 114.554 -0.252 0.000 2.797 28 T HA 0.467 4.817 4.350 0.000 0.000 0.279 28 T C -1.145 173.389 174.700 -0.277 0.000 0.991 28 T CA -0.341 61.650 62.100 -0.183 0.000 0.979 28 T CB 0.128 68.954 68.868 -0.069 0.000 0.943 28 T HN 0.213 nan 8.240 nan 0.000 0.444 29 Y N 2.253 122.494 120.300 -0.098 0.000 2.434 29 Y HA 0.269 4.819 4.550 -0.000 0.000 0.341 29 Y C 1.574 177.501 175.900 0.045 0.000 0.965 29 Y CA -0.600 57.462 58.100 -0.065 0.000 1.205 29 Y CB 0.797 39.148 38.460 -0.182 0.000 1.121 29 Y HN 0.737 nan 8.280 nan 0.000 0.507 30 E N 1.721 122.060 120.200 0.232 0.000 2.086 30 E HA 0.071 4.421 4.350 0.000 0.000 0.190 30 E C -0.369 176.441 176.600 0.349 0.000 0.975 30 E CA 0.757 57.319 56.400 0.269 0.000 0.813 30 E CB 0.464 30.266 29.700 0.170 0.000 0.768 30 E HN 0.253 nan 8.360 nan 0.000 0.457 31 V N 1.176 121.241 119.914 0.252 0.000 2.932 31 V HA 0.361 4.481 4.120 0.000 0.000 0.307 31 V C -0.915 175.253 176.094 0.124 0.000 1.147 31 V CA -0.692 61.671 62.300 0.106 0.000 0.951 31 V CB 2.433 34.183 31.823 -0.121 0.000 1.031 31 V HN 0.061 nan 8.190 nan 0.000 0.426 32 I N 2.852 123.478 120.570 0.093 0.000 2.439 32 I HA 0.385 4.555 4.170 0.000 0.000 0.283 32 I C -1.072 175.082 176.117 0.063 0.000 1.023 32 I CA -0.367 60.991 61.300 0.096 0.000 1.100 32 I CB 1.741 39.798 38.000 0.096 0.000 1.238 32 I HN 0.578 nan 8.210 nan 0.000 0.445 33 D N 7.389 127.786 120.400 -0.005 0.000 2.347 33 D HA 0.248 4.888 4.640 0.000 0.000 0.235 33 D C -0.464 175.850 176.300 0.025 0.000 1.149 33 D CA -0.290 53.699 54.000 -0.019 0.000 0.850 33 D CB 2.248 43.005 40.800 -0.071 0.000 1.061 33 D HN 0.166 nan 8.370 nan 0.000 0.487 34 L N 2.945 124.209 121.223 0.067 0.000 2.262 34 L HA 0.284 4.624 4.340 0.000 0.000 0.288 34 L C -0.007 176.906 176.870 0.072 0.000 1.035 34 L CA -0.482 54.406 54.840 0.079 0.000 0.820 34 L CB 0.767 42.908 42.059 0.137 0.000 1.204 34 L HN 0.202 nan 8.230 nan 0.000 0.424 35 R N 4.505 125.021 120.500 0.027 0.000 2.297 35 R HA 0.478 4.818 4.340 0.000 0.000 0.308 35 R C -1.550 174.762 176.300 0.020 0.000 1.029 35 R CA -0.421 55.653 56.100 -0.042 0.000 0.929 35 R CB 0.698 30.959 30.300 -0.064 0.000 1.046 35 R HN 0.723 nan 8.270 nan 0.000 0.461 36 Y N 0.373 120.645 120.300 -0.047 0.000 2.545 36 Y HA 0.695 5.245 4.550 0.000 0.000 0.348 36 Y C -1.159 174.723 175.900 -0.031 0.000 1.002 36 Y CA -1.018 57.054 58.100 -0.045 0.000 1.039 36 Y CB 1.943 40.360 38.460 -0.072 0.000 1.271 36 Y HN 0.623 nan 8.280 nan 0.000 0.467 37 S N 0.392 116.173 115.700 0.136 0.000 2.543 37 S HA 0.579 5.049 4.470 0.000 0.000 0.274 37 S C 0.127 174.783 174.600 0.093 0.000 1.149 37 S CA -0.419 57.824 58.200 0.071 0.000 0.866 37 S CB 0.964 64.156 63.200 -0.014 0.000 1.111 37 S HN 2.421 nan 8.310 nan 0.000 0.457 38 G N -0.264 108.582 108.800 0.077 0.000 2.148 38 G HA2 -0.035 3.925 3.960 0.000 0.000 0.254 38 G HA3 -0.035 3.925 3.960 0.000 0.000 0.254 38 G C 0.062 175.002 174.900 0.067 0.000 0.981 38 G CA 0.378 45.513 45.100 0.059 0.000 0.670 38 G HN 1.914 nan 8.290 nan 0.000 0.528 39 V N -0.215 119.756 119.914 0.095 0.000 3.098 39 V HA 0.782 4.902 4.120 0.000 0.000 0.294 39 V C 0.209 176.329 176.094 0.044 0.000 1.351 39 V CA 0.561 62.896 62.300 0.059 0.000 0.999 39 V CB 2.184 34.033 31.823 0.043 0.000 1.104 39 V HN 1.287 nan 8.190 nan 0.000 0.438 40 T N 3.097 117.634 114.554 -0.028 0.000 2.918 40 T HA 0.570 4.920 4.350 0.000 0.000 0.283 40 T C -2.068 172.485 174.700 -0.245 0.000 1.001 40 T CA -1.541 60.506 62.100 -0.089 0.000 1.041 40 T CB 1.672 70.514 68.868 -0.044 0.000 1.028 40 T HN 0.497 nan 8.240 nan 0.000 0.511 41 P HA -0.042 nan 4.420 nan 0.000 0.218 41 P C 1.464 178.623 177.300 -0.234 0.000 1.148 41 P CA 0.894 63.731 63.100 -0.437 0.000 0.822 41 P CB -0.073 31.393 31.700 -0.390 0.000 0.784 42 S N -0.956 114.657 115.700 -0.146 0.000 2.515 42 S HA -0.085 4.385 4.470 0.000 0.000 0.231 42 S C 1.692 176.259 174.600 -0.056 0.000 0.987 42 S CA 0.719 58.871 58.200 -0.079 0.000 0.936 42 S CB -0.620 62.551 63.200 -0.049 0.000 0.766 42 S HN 0.318 nan 8.310 nan 0.000 0.528 43 Q N 0.159 119.917 119.800 -0.070 0.000 2.403 43 Q HA 0.223 4.563 4.340 0.000 0.000 0.203 43 Q C -0.366 175.624 176.000 -0.017 0.000 0.932 43 Q CA 0.287 56.071 55.803 -0.032 0.000 0.945 43 Q CB 0.294 29.017 28.738 -0.023 0.000 1.045 43 Q HN 0.383 nan 8.270 nan 0.000 0.511 44 I N 2.546 123.080 120.570 -0.060 0.000 2.316 44 I HA 0.182 4.352 4.170 0.000 0.000 0.286 44 I C -0.281 175.847 176.117 0.019 0.000 1.107 44 I CA 0.018 61.301 61.300 -0.028 0.000 1.219 44 I CB 0.349 38.234 38.000 -0.191 0.000 1.455 44 I HN -0.003 nan 8.210 nan 0.000 0.498 45 K N 4.814 125.262 120.400 0.081 0.000 2.109 45 K HA 0.361 4.681 4.320 0.000 0.000 0.243 45 K C 0.317 176.996 176.600 0.131 0.000 1.006 45 K CA -0.802 55.536 56.287 0.085 0.000 0.917 45 K CB 0.637 33.174 32.500 0.062 0.000 1.081 45 K HN 0.329 nan 8.250 nan 0.000 0.468 46 N N -0.241 118.529 118.700 0.117 0.000 2.669 46 N HA -0.158 4.582 4.740 0.000 0.000 0.266 46 N C -1.017 174.600 175.510 0.178 0.000 1.024 46 N CA 0.407 53.533 53.050 0.126 0.000 0.766 46 N CB -1.481 37.058 38.487 0.086 0.000 0.898 46 N HN 0.244 nan 8.380 nan 0.000 0.548 47 V N 1.266 121.312 119.914 0.221 0.000 2.427 47 V HA 0.173 4.293 4.120 0.000 0.000 0.268 47 V C 1.071 177.339 176.094 0.290 0.000 1.046 47 V CA 0.015 62.486 62.300 0.284 0.000 0.970 47 V CB 0.613 32.591 31.823 0.259 0.000 1.001 47 V HN 0.210 nan 8.190 nan 0.000 0.476 48 R N 3.554 124.192 120.500 0.231 0.000 2.480 48 R HA 0.617 4.957 4.340 0.000 0.000 0.306 48 R C -1.334 175.056 176.300 0.149 0.000 0.958 48 R CA -0.736 55.465 56.100 0.168 0.000 0.861 48 R CB 2.335 32.692 30.300 0.094 0.000 1.171 48 R HN 0.494 nan 8.270 nan 0.000 0.445 49 V N 3.653 123.663 119.914 0.160 0.000 2.348 49 V HA 0.189 4.309 4.120 0.000 0.000 0.270 49 V C -0.064 176.064 176.094 0.056 0.000 1.037 49 V CA -0.325 62.042 62.300 0.113 0.000 0.872 49 V CB 1.008 32.954 31.823 0.206 0.000 1.002 49 V HN 0.727 nan 8.190 nan 0.000 0.464 50 E N 5.660 125.864 120.200 0.006 0.000 2.187 50 E HA 0.591 4.941 4.350 0.000 0.000 0.268 50 E C -1.204 175.362 176.600 -0.056 0.000 0.896 50 E CA -0.691 55.709 56.400 0.001 0.000 0.766 50 E CB 2.527 32.233 29.700 0.009 0.000 1.142 50 E HN 0.497 nan 8.360 nan 0.000 0.408 51 L N 3.203 124.402 121.223 -0.039 0.000 2.316 51 L HA 0.284 4.624 4.340 0.000 0.000 0.280 51 L C -0.571 176.339 176.870 0.068 0.000 1.006 51 L CA -0.553 54.183 54.840 -0.173 0.000 0.836 51 L CB 0.880 42.543 42.059 -0.660 0.000 1.221 51 L HN 0.604 nan 8.230 nan 0.000 0.418 52 D N 3.117 123.534 120.400 0.029 0.000 2.907 52 D HA -0.174 4.466 4.640 0.000 0.000 0.226 52 D C 1.180 177.544 176.300 0.106 0.000 1.141 52 D CA 1.614 55.680 54.000 0.111 0.000 0.779 52 D CB -0.774 40.181 40.800 0.260 0.000 1.095 52 D HN 1.078 nan 8.370 nan 0.000 0.430 53 G N -0.994 107.844 108.800 0.063 0.000 2.225 53 G HA2 -0.399 3.561 3.960 0.000 0.000 0.254 53 G HA3 -0.399 3.561 3.960 0.000 0.000 0.254 53 G C 0.499 175.434 174.900 0.058 0.000 0.988 53 G CA 0.539 45.667 45.100 0.045 0.000 0.625 53 G HN 0.550 nan 8.290 nan 0.000 0.527 54 R N -0.202 120.366 120.500 0.113 0.000 2.457 54 R HA 0.688 5.028 4.340 0.000 0.000 0.284 54 R C 0.273 176.636 176.300 0.105 0.000 1.024 54 R CA -0.716 55.450 56.100 0.111 0.000 1.025 54 R CB 0.805 31.205 30.300 0.166 0.000 1.063 54 R HN 0.324 nan 8.270 nan 0.000 0.493 55 L N 4.131 125.378 121.223 0.040 0.000 2.367 55 L HA 0.184 4.524 4.340 0.000 0.000 0.275 55 L C -0.057 176.840 176.870 0.044 0.000 1.129 55 L CA 0.329 55.181 54.840 0.020 0.000 0.839 55 L CB 0.935 42.969 42.059 -0.042 0.000 1.133 55 L HN 0.798 nan 8.230 nan 0.000 0.453 56 L N 3.159 124.430 121.223 0.080 0.000 2.488 56 L HA 0.463 4.803 4.340 0.000 0.000 0.186 56 L C 0.466 177.390 176.870 0.090 0.000 1.124 56 L CA 0.735 55.650 54.840 0.125 0.000 0.838 56 L CB 0.279 42.417 42.059 0.132 0.000 1.107 56 L HN 0.667 nan 8.230 nan 0.000 0.494 57 S N -1.269 114.494 115.700 0.106 0.000 2.568 57 S HA 0.629 5.099 4.470 0.000 0.000 0.293 57 S C -0.793 173.825 174.600 0.030 0.000 1.089 57 S CA -0.434 57.804 58.200 0.064 0.000 0.945 57 S CB 1.866 65.162 63.200 0.160 0.000 1.077 57 S HN 0.328 nan 8.310 nan 0.000 0.485 58 T N 1.797 116.270 114.554 -0.135 0.000 2.916 58 T HA 0.700 5.050 4.350 0.000 0.000 0.298 58 T C -2.129 172.406 174.700 -0.275 0.000 1.031 58 T CA -0.360 61.690 62.100 -0.083 0.000 0.993 58 T CB 0.553 69.382 68.868 -0.064 0.000 1.045 58 T HN 0.467 nan 8.240 nan 0.000 0.454 59 Y N 3.152 123.478 120.300 0.043 0.000 2.346 59 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 59 Y C 1.315 177.233 175.900 0.030 0.000 0.985 59 Y CA -0.997 57.114 58.100 0.018 0.000 1.112 59 Y CB 2.190 40.648 38.460 -0.002 0.000 1.170 59 Y HN 0.661 nan 8.280 nan 0.000 0.447 60 K N 0.859 121.350 120.400 0.151 0.000 2.074 60 K HA -0.132 4.188 4.320 0.000 0.000 0.209 60 K C 0.551 177.219 176.600 0.114 0.000 1.048 60 K CA 1.851 58.220 56.287 0.136 0.000 0.926 60 K CB 0.144 32.733 32.500 0.148 0.000 0.713 60 K HN 0.796 nan 8.250 nan 0.000 0.444 61 T N -3.558 111.056 114.554 0.100 0.000 2.843 61 T HA 0.175 4.525 4.350 0.000 0.000 0.302 61 T C 0.400 175.084 174.700 -0.027 0.000 1.232 61 T CA -0.930 61.189 62.100 0.032 0.000 1.009 61 T CB 1.131 70.000 68.868 0.001 0.000 1.254 61 T HN -0.039 nan 8.240 nan 0.000 0.504 62 L N 1.806 122.950 121.223 -0.130 0.000 2.353 62 L HA 0.144 4.484 4.340 0.000 0.000 0.220 62 L C 2.149 178.858 176.870 -0.269 0.000 1.133 62 L CA 1.682 56.359 54.840 -0.271 0.000 0.798 62 L CB -1.086 40.760 42.059 -0.355 0.000 0.922 62 L HN 0.860 nan 8.230 nan 0.000 0.445 63 N N -0.575 118.020 118.700 -0.175 0.000 2.381 63 N HA -0.184 4.556 4.740 0.000 0.000 0.182 63 N C 1.490 176.936 175.510 -0.106 0.000 1.025 63 N CA 1.237 54.203 53.050 -0.140 0.000 0.888 63 N CB -0.089 38.342 38.487 -0.093 0.000 0.965 63 N HN 0.397 nan 8.380 nan 0.000 0.438 64 D N -0.470 119.897 120.400 -0.055 0.000 2.224 64 D HA -0.102 4.538 4.640 0.000 0.000 0.205 64 D C 1.647 177.953 176.300 0.010 0.000 0.965 64 D CA 0.413 54.429 54.000 0.026 0.000 0.852 64 D CB 0.174 41.072 40.800 0.164 0.000 0.947 64 D HN 0.276 nan 8.370 nan 0.000 0.494 65 L N 0.762 121.852 121.223 -0.223 0.000 2.179 65 L HA 0.016 4.356 4.340 0.000 0.000 0.208 65 L C 2.026 178.728 176.870 -0.281 0.000 1.096 65 L CA 0.984 55.553 54.840 -0.452 0.000 0.779 65 L CB -0.180 41.289 42.059 -0.983 0.000 0.922 65 L HN -0.088 nan 8.230 nan 0.000 0.443 66 I N -1.042 119.391 120.570 -0.228 0.000 2.315 66 I HA -0.285 3.885 4.170 0.000 0.000 0.248 66 I C 2.185 178.235 176.117 -0.111 0.000 1.117 66 I CA 1.171 62.380 61.300 -0.151 0.000 1.404 66 I CB -0.190 37.736 38.000 -0.123 0.000 1.071 66 I HN 0.240 nan 8.210 nan 0.000 0.419 67 L N 0.264 121.423 121.223 -0.107 0.000 2.156 67 L HA -0.175 4.165 4.340 0.000 0.000 0.208 67 L C 2.557 179.352 176.870 -0.126 0.000 1.095 67 L CA 1.147 55.924 54.840 -0.105 0.000 0.770 67 L CB -0.573 41.425 42.059 -0.101 0.000 0.914 67 L HN 0.314 nan 8.230 nan 0.000 0.439 68 E N 0.643 120.779 120.200 -0.106 0.000 2.077 68 E HA -0.233 4.117 4.350 0.000 0.000 0.193 68 E C 1.816 178.394 176.600 -0.036 0.000 0.989 68 E CA 1.420 57.770 56.400 -0.084 0.000 0.800 68 E CB 0.131 29.842 29.700 0.018 0.000 0.746 68 E HN 0.445 nan 8.360 nan 0.000 0.452 69 N N -0.099 118.571 118.700 -0.051 0.000 2.216 69 N HA -0.076 4.664 4.740 0.000 0.000 0.183 69 N C 1.774 177.251 175.510 -0.055 0.000 1.017 69 N CA 1.626 54.648 53.050 -0.046 0.000 0.861 69 N CB -0.548 37.906 38.487 -0.057 0.000 0.986 69 N HN 0.171 nan 8.380 nan 0.000 0.428 70 T N 0.999 115.508 114.554 -0.075 0.000 2.788 70 T HA -0.101 4.249 4.350 0.000 0.000 0.268 70 T C 1.945 176.586 174.700 -0.098 0.000 1.044 70 T CA 0.807 62.861 62.100 -0.076 0.000 1.139 70 T CB 0.038 68.861 68.868 -0.074 0.000 0.867 70 T HN 0.241 nan 8.240 nan 0.000 0.454 71 R N 0.194 120.601 120.500 -0.155 0.000 2.105 71 R HA -0.119 4.221 4.340 0.000 0.000 0.239 71 R C 1.902 178.039 176.300 -0.271 0.000 1.135 71 R CA 1.305 57.261 56.100 -0.240 0.000 0.967 71 R CB -0.162 29.928 30.300 -0.351 0.000 0.861 71 R HN 0.509 nan 8.270 nan 0.000 0.442 72 H N 0.224 119.238 119.070 -0.093 0.000 2.539 72 H HA 0.113 4.669 4.556 0.000 0.000 0.267 72 H C 0.201 175.473 175.328 -0.093 0.000 0.982 72 H CA 0.372 56.363 56.048 -0.095 0.000 1.146 72 H CB 0.436 30.120 29.762 -0.129 0.000 1.382 72 H HN 0.123 nan 8.280 nan 0.000 0.577 73 K N 0.929 121.324 120.400 -0.008 0.000 3.117 73 K HA -0.176 4.144 4.320 0.000 0.000 0.269 73 K C -0.075 176.505 176.600 -0.032 0.000 1.098 73 K CA 0.330 56.602 56.287 -0.024 0.000 0.785 73 K CB -0.962 31.526 32.500 -0.020 0.000 1.242 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 R N 1.172 121.640 120.500 -0.054 0.000 2.560 74 R HA 0.163 4.503 4.340 0.000 0.000 0.270 74 R C 0.413 176.683 176.300 -0.050 0.000 1.074 74 R CA -0.822 55.219 56.100 -0.097 0.000 1.140 74 R CB 0.431 30.589 30.300 -0.237 0.000 1.073 74 R HN -0.066 nan 8.270 nan 0.000 0.527 75 K N 2.398 122.783 120.400 -0.025 0.000 2.453 75 K HA 0.024 4.344 4.320 0.000 0.000 0.280 75 K C -0.679 175.925 176.600 0.005 0.000 1.045 75 K CA 0.567 56.853 56.287 -0.001 0.000 1.059 75 K CB 0.197 32.706 32.500 0.015 0.000 0.901 75 K HN 0.348 nan 8.250 nan 0.000 0.475 76 I N 4.208 124.773 120.570 -0.007 0.000 2.404 76 I HA 0.342 4.512 4.170 0.000 0.000 0.293 76 I C -0.291 175.819 176.117 -0.011 0.000 0.992 76 I CA -0.824 60.471 61.300 -0.009 0.000 1.149 76 I CB 1.390 39.380 38.000 -0.018 0.000 1.315 76 I HN 0.563 nan 8.210 nan 0.000 0.446 77 K N 4.445 124.837 120.400 -0.014 0.000 2.482 77 K HA 0.728 5.048 4.320 0.000 0.000 0.251 77 K C -0.754 175.820 176.600 -0.042 0.000 0.936 77 K CA -0.425 55.844 56.287 -0.030 0.000 0.791 77 K CB 2.017 34.493 32.500 -0.039 0.000 1.213 77 K HN 0.702 nan 8.250 nan 0.000 0.428 78 A N 2.309 125.100 122.820 -0.048 0.000 2.488 78 A HA 0.480 4.800 4.320 0.000 0.000 0.249 78 A C 1.134 178.596 177.584 -0.202 0.000 1.083 78 A CA 0.941 52.940 52.037 -0.063 0.000 0.768 78 A CB -0.663 18.314 19.000 -0.038 0.000 1.017 78 A HN 1.343 nan 8.150 nan 0.000 0.496 79 G N 0.659 109.186 108.800 -0.455 0.000 2.176 79 G HA2 -0.053 3.907 3.960 0.000 0.000 0.232 79 G HA3 -0.053 3.907 3.960 0.000 0.000 0.232 79 G C 0.015 174.354 174.900 -0.935 0.000 0.986 79 G CA 0.125 44.688 45.100 -0.895 0.000 0.643 79 G HN 1.797 nan 8.290 nan 0.000 0.522 80 V N -0.633 118.994 119.914 -0.478 0.000 2.932 80 V HA 0.817 4.937 4.120 0.000 0.000 0.307 80 V C -0.653 175.480 176.094 0.064 0.000 1.147 80 V CA -0.592 61.615 62.300 -0.156 0.000 0.951 80 V CB 2.087 33.838 31.823 -0.120 0.000 1.031 80 V HN 0.868 nan 8.190 nan 0.000 0.426 81 V N 2.833 122.802 119.914 0.092 0.000 2.623 81 V HA 0.708 4.828 4.120 0.000 0.000 0.304 81 V C -0.292 175.727 176.094 -0.126 0.000 1.054 81 V CA 0.122 62.406 62.300 -0.028 0.000 0.882 81 V CB 2.517 34.285 31.823 -0.091 0.000 1.002 81 V HN 1.018 nan 8.190 nan 0.000 0.424 82 S N 5.971 121.563 115.700 -0.179 0.000 2.565 82 S HA 0.671 5.141 4.470 0.000 0.000 0.290 82 S C -0.815 173.545 174.600 -0.400 0.000 1.150 82 S CA -0.271 57.786 58.200 -0.238 0.000 1.058 82 S CB 1.395 64.390 63.200 -0.342 0.000 1.032 82 S HN 0.563 nan 8.310 nan 0.000 0.510 83 F N 2.522 122.228 119.950 -0.406 0.000 2.303 83 F HA 0.238 4.765 4.527 0.000 0.000 0.368 83 F C 0.892 176.268 175.800 -0.707 0.000 1.105 83 F CA -0.492 57.177 58.000 -0.551 0.000 1.153 83 F CB 0.490 39.118 39.000 -0.619 0.000 1.362 83 F HN 0.544 nan 8.300 nan 0.000 0.511 84 H N 5.483 124.359 119.070 -0.324 0.000 3.008 84 H HA 0.071 4.627 4.556 0.000 0.000 0.268 84 H C 0.462 175.664 175.328 -0.209 0.000 1.323 84 H CA 0.103 56.028 56.048 -0.206 0.000 1.401 84 H CB 0.393 30.073 29.762 -0.137 0.000 1.556 84 H HN 0.588 nan 8.280 nan 0.000 0.502 85 F N 1.217 121.282 119.950 0.192 0.000 2.149 85 F HA -0.082 4.445 4.527 0.000 0.000 0.294 85 F C 1.509 177.444 175.800 0.225 0.000 1.095 85 F CA 0.324 58.446 58.000 0.204 0.000 1.276 85 F CB 0.012 39.121 39.000 0.182 0.000 1.023 85 F HN 0.179 nan 8.300 nan 0.000 0.480 86 V N 2.490 122.626 119.914 0.371 0.000 2.508 86 V HA 0.080 4.200 4.120 0.000 0.000 0.281 86 V C 0.285 176.478 176.094 0.165 0.000 1.041 86 V CA -0.411 62.066 62.300 0.295 0.000 1.016 86 V CB 0.557 32.524 31.823 0.241 0.000 0.984 86 V HN 0.130 nan 8.190 nan 0.000 0.478 87 R N 6.603 127.145 120.500 0.071 0.000 2.235 87 R HA 0.241 4.581 4.340 0.000 0.000 0.338 87 R C -1.882 174.368 176.300 -0.084 0.000 1.087 87 R CA -1.576 54.437 56.100 -0.145 0.000 0.948 87 R CB 0.835 30.857 30.300 -0.463 0.000 1.099 87 R HN 0.494 nan 8.270 nan 0.000 0.483 88 P HA -0.117 nan 4.420 nan 0.000 0.222 88 P C 0.133 177.391 177.300 -0.069 0.000 1.147 88 P CA 0.994 64.061 63.100 -0.054 0.000 0.790 88 P CB 0.400 32.056 31.700 -0.074 0.000 0.780 89 E N -1.732 118.387 120.200 -0.135 0.000 2.481 89 E HA 0.043 4.393 4.350 0.000 0.000 0.195 89 E C 0.582 177.152 176.600 -0.051 0.000 1.047 89 E CA 0.285 56.629 56.400 -0.093 0.000 0.867 89 E CB -0.586 29.037 29.700 -0.129 0.000 0.858 89 E HN 0.172 nan 8.360 nan 0.000 0.513 90 M N 1.467 121.039 119.600 -0.047 0.000 2.249 90 M HA 0.108 4.588 4.480 0.000 0.000 0.340 90 M C 0.084 176.405 176.300 0.036 0.000 1.166 90 M CA 0.491 55.797 55.300 0.011 0.000 1.115 90 M CB 0.118 32.767 32.600 0.082 0.000 1.606 90 M HN -0.213 nan 8.290 nan 0.000 0.448 91 K N 1.454 121.880 120.400 0.044 0.000 2.378 91 K HA 0.579 4.899 4.320 0.000 0.000 0.252 91 K C -0.020 176.615 176.600 0.057 0.000 0.931 91 K CA -0.509 55.806 56.287 0.048 0.000 0.794 91 K CB 2.186 34.714 32.500 0.047 0.000 1.181 91 K HN 0.874 nan 8.250 nan 0.000 0.425 92 G N 0.388 109.221 108.800 0.055 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 0.560 175.500 174.900 0.067 0.000 1.203 92 G CA -0.455 44.681 45.100 0.061 0.000 0.835 92 G HN 0.348 nan 8.290 nan 0.000 0.543 93 V N 1.147 121.114 119.914 0.089 0.000 2.908 93 V HA 0.212 4.332 4.120 0.000 0.000 0.240 93 V C 1.363 177.478 176.094 0.035 0.000 1.117 93 V CA 1.097 63.440 62.300 0.072 0.000 1.133 93 V CB -0.012 31.875 31.823 0.106 0.000 0.857 93 V HN 0.621 nan 8.190 nan 0.000 0.478 94 N N -0.477 118.243 118.700 0.033 0.000 2.170 94 N HA 0.318 5.058 4.740 0.000 0.000 0.222 94 N C -0.442 175.075 175.510 0.012 0.000 1.218 94 N CA 0.603 53.655 53.050 0.004 0.000 0.889 94 N CB 1.828 40.297 38.487 -0.031 0.000 1.083 94 N HN 0.558 nan 8.380 nan 0.000 0.520 95 V N -2.954 116.977 119.914 0.028 0.000 3.167 95 V HA 0.655 4.775 4.120 0.000 0.000 0.310 95 V C 0.348 176.459 176.094 0.027 0.000 1.207 95 V CA -1.002 61.311 62.300 0.022 0.000 1.059 95 V CB 1.042 32.875 31.823 0.018 0.000 1.079 95 V HN 0.084 nan 8.190 nan 0.000 0.446 96 T N -1.479 113.089 114.554 0.024 0.000 2.860 96 T HA 0.219 4.569 4.350 0.000 0.000 0.299 96 T C 0.564 175.286 174.700 0.036 0.000 1.045 96 T CA 0.472 62.588 62.100 0.028 0.000 1.071 96 T CB 0.629 69.512 68.868 0.025 0.000 0.985 96 T HN 0.764 nan 8.240 nan 0.000 0.537 97 D N 0.516 120.939 120.400 0.038 0.000 2.123 97 D HA -0.071 4.569 4.640 0.000 0.000 0.196 97 D C 2.088 178.420 176.300 0.053 0.000 0.992 97 D CA 0.964 54.992 54.000 0.045 0.000 0.833 97 D CB -0.328 40.495 40.800 0.040 0.000 0.954 97 D HN 0.501 nan 8.370 nan 0.000 0.455 98 L N 0.248 121.500 121.223 0.049 0.000 2.042 98 L HA -0.180 4.160 4.340 0.000 0.000 0.210 98 L C 2.450 179.358 176.870 0.062 0.000 1.076 98 L CA 0.755 55.628 54.840 0.056 0.000 0.749 98 L CB -0.276 41.811 42.059 0.047 0.000 0.893 98 L HN -0.010 nan 8.230 nan 0.000 0.432 99 V N -0.874 119.068 119.914 0.047 0.000 2.427 99 V HA -0.282 3.838 4.120 0.000 0.000 0.248 99 V C 2.360 178.479 176.094 0.041 0.000 1.051 99 V CA 1.595 63.917 62.300 0.037 0.000 1.048 99 V CB -0.378 31.456 31.823 0.018 0.000 0.666 99 V HN 0.424 nan 8.190 nan 0.000 0.456 100 Q N -0.080 119.753 119.800 0.054 0.000 2.167 100 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 100 Q C 2.172 178.296 176.000 0.207 0.000 0.970 100 Q CA 1.655 57.504 55.803 0.076 0.000 0.855 100 Q CB -0.187 28.594 28.738 0.072 0.000 0.911 100 Q HN 0.740 nan 8.270 nan 0.000 0.438 101 Q N -0.949 118.959 119.800 0.180 0.000 2.089 101 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 101 Q C 1.988 178.157 176.000 0.282 0.000 0.963 101 Q CA 0.994 56.933 55.803 0.228 0.000 0.834 101 Q CB -0.011 28.802 28.738 0.125 0.000 0.906 101 Q HN 0.239 nan 8.270 nan 0.000 0.452 102 R N 0.725 121.336 120.500 0.186 0.000 2.189 102 R HA -0.010 4.330 4.340 0.000 0.000 0.223 102 R C 2.215 178.614 176.300 0.164 0.000 1.092 102 R CA 0.972 57.173 56.100 0.168 0.000 0.989 102 R CB -0.332 30.033 30.300 0.108 0.000 0.876 102 R HN 0.337 nan 8.270 nan 0.000 0.457 103 M N 0.174 119.847 119.600 0.121 0.000 2.446 103 M HA -0.117 4.363 4.480 0.000 0.000 0.263 103 M C 0.471 176.768 176.300 -0.005 0.000 1.066 103 M CA 1.695 56.989 55.300 -0.010 0.000 1.087 103 M CB 0.088 32.573 32.600 -0.191 0.000 1.406 103 M HN 0.070 nan 8.290 nan 0.000 0.459 104 F N 1.057 121.141 119.950 0.224 0.000 2.765 104 F HA 0.370 4.897 4.527 0.000 0.000 0.302 104 F C 1.539 177.486 175.800 0.245 0.000 1.111 104 F CA -0.066 58.104 58.000 0.283 0.000 1.359 104 F CB -0.456 38.708 39.000 0.273 0.000 1.097 104 F HN 0.117 nan 8.300 nan 0.000 0.577 105 A N 0.914 123.931 122.820 0.327 0.000 2.520 105 A HA 0.152 4.472 4.320 0.000 0.000 0.235 105 A C -0.054 177.603 177.584 0.120 0.000 1.065 105 A CA -0.335 51.851 52.037 0.249 0.000 0.764 105 A CB -0.006 19.095 19.000 0.167 0.000 1.002 105 A HN 0.243 nan 8.150 nan 0.000 0.502 106 L N 3.334 124.535 121.223 -0.037 0.000 2.404 106 L HA 0.466 4.806 4.340 0.000 0.000 0.277 106 L C 0.860 177.653 176.870 -0.127 0.000 1.184 106 L CA 0.398 55.084 54.840 -0.257 0.000 1.013 106 L CB -0.389 41.147 42.059 -0.872 0.000 1.318 106 L HN 0.684 nan 8.230 nan 0.000 0.435 107 G N 1.988 110.741 108.800 -0.078 0.000 2.483 107 G HA2 0.358 4.318 3.960 0.000 0.000 0.248 107 G HA3 0.358 4.318 3.960 0.000 0.000 0.248 107 G C 0.681 175.525 174.900 -0.094 0.000 1.248 107 G CA 0.287 45.352 45.100 -0.058 0.000 0.838 107 G HN 0.710 nan 8.290 nan 0.000 0.566 108 T N -1.505 113.013 114.554 -0.061 0.000 3.040 108 T HA 0.160 4.510 4.350 0.000 0.000 0.266 108 T C 0.695 175.365 174.700 -0.051 0.000 1.005 108 T CA -0.214 61.844 62.100 -0.070 0.000 0.906 108 T CB 0.132 69.003 68.868 0.004 0.000 1.082 108 T HN 0.240 nan 8.240 nan 0.000 0.531 109 V N 2.485 122.380 119.914 -0.031 0.000 2.557 109 V HA 0.412 4.532 4.120 0.000 0.000 0.301 109 V C 1.749 177.849 176.094 0.009 0.000 1.026 109 V CA 1.614 63.908 62.300 -0.009 0.000 1.137 109 V CB -0.179 31.643 31.823 -0.002 0.000 0.917 109 V HN 0.923 nan 8.190 nan 0.000 0.484 110 G N 4.010 112.821 108.800 0.018 0.000 2.195 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 110 G C 0.131 175.061 174.900 0.050 0.000 0.984 110 G CA 0.042 45.169 45.100 0.045 0.000 0.633 110 G HN 0.540 nan 8.290 nan 0.000 0.525 111 L N 0.545 121.772 121.223 0.007 0.000 2.439 111 L HA 0.458 4.798 4.340 0.000 0.000 0.261 111 L C 1.744 178.615 176.870 0.001 0.000 1.153 111 L CA 0.509 55.339 54.840 -0.017 0.000 0.808 111 L CB 1.207 43.200 42.059 -0.111 0.000 1.126 111 L HN 0.162 nan 8.230 nan 0.000 0.460 112 T N -1.341 113.219 114.554 0.011 0.000 3.018 112 T HA 0.057 4.407 4.350 0.000 0.000 0.246 112 T C 0.296 174.991 174.700 -0.007 0.000 1.026 112 T CA 0.524 62.632 62.100 0.012 0.000 1.081 112 T CB 0.335 69.221 68.868 0.030 0.000 0.970 112 T HN 0.793 nan 8.240 nan 0.000 0.475 113 T N -0.988 113.552 114.554 -0.023 0.000 3.041 113 T HA 0.552 4.902 4.350 0.000 0.000 0.321 113 T C -1.476 173.172 174.700 -0.086 0.000 1.184 113 T CA -0.841 61.234 62.100 -0.042 0.000 1.050 113 T CB 1.416 70.268 68.868 -0.026 0.000 1.159 113 T HN 0.025 nan 8.240 nan 0.000 0.469 114 C N 2.860 122.096 119.300 -0.107 0.000 2.383 114 C HA 0.764 5.224 4.460 0.000 0.000 0.330 114 C C -0.455 174.439 174.990 -0.160 0.000 1.168 114 C CA -0.097 58.821 59.018 -0.166 0.000 1.374 114 C CB -0.129 27.486 27.740 -0.209 0.000 2.014 114 C HN 1.080 nan 8.230 nan 0.000 0.439 115 E N 3.215 123.334 120.200 -0.135 0.000 2.343 115 E HA 0.625 4.975 4.350 0.000 0.000 0.270 115 E C -1.184 175.360 176.600 -0.092 0.000 0.895 115 E CA -0.584 55.752 56.400 -0.107 0.000 0.767 115 E CB 1.818 31.478 29.700 -0.067 0.000 1.248 115 E HN 0.652 nan 8.360 nan 0.000 0.440 116 I N 3.323 123.850 120.570 -0.071 0.000 2.595 116 I HA 0.246 4.416 4.170 0.000 0.000 0.275 116 I C -0.654 175.537 176.117 0.124 0.000 1.092 116 I CA -0.430 60.858 61.300 -0.020 0.000 1.145 116 I CB 0.978 38.872 38.000 -0.177 0.000 1.276 116 I HN 0.202 nan 8.210 nan 0.000 0.497 117 K N 5.742 126.202 120.400 0.099 0.000 2.118 117 K HA 0.753 5.073 4.320 0.000 0.000 0.264 117 K C -0.793 175.938 176.600 0.218 0.000 1.000 117 K CA -0.238 56.076 56.287 0.045 0.000 0.929 117 K CB 1.203 33.691 32.500 -0.020 0.000 1.021 117 K HN 0.407 nan 8.250 nan 0.000 0.463 118 F N -2.029 117.929 119.950 0.014 0.000 2.770 118 F HA 0.371 4.898 4.527 0.000 0.000 0.313 118 F C -1.864 173.943 175.800 0.011 0.000 1.154 118 F CA -1.375 56.639 58.000 0.024 0.000 0.923 118 F CB 1.145 40.164 39.000 0.032 0.000 1.301 118 F HN 0.257 nan 8.300 nan 0.000 0.449 119 D N 2.492 123.005 120.400 0.189 0.000 2.362 119 D HA 0.505 5.145 4.640 0.000 0.000 0.247 119 D C -0.367 176.041 176.300 0.180 0.000 1.050 119 D CA -0.105 53.945 54.000 0.083 0.000 0.839 119 D CB 2.814 43.642 40.800 0.045 0.000 1.283 119 D HN 0.595 nan 8.370 nan 0.000 0.477 120 I N 1.272 121.920 120.570 0.129 0.000 2.325 120 I HA 0.081 4.251 4.170 0.000 0.000 0.291 120 I C 0.715 176.873 176.117 0.067 0.000 1.019 120 I CA -0.678 60.702 61.300 0.133 0.000 1.302 120 I CB 0.801 38.882 38.000 0.136 0.000 1.401 120 I HN 0.203 nan 8.210 nan 0.000 0.485 121 D N 4.643 125.075 120.400 0.054 0.000 2.443 121 D HA -0.102 4.538 4.640 0.000 0.000 0.234 121 D C 1.179 177.494 176.300 0.026 0.000 1.172 121 D CA 0.483 54.502 54.000 0.032 0.000 0.878 121 D CB 0.953 41.766 40.800 0.021 0.000 1.204 121 D HN 0.574 nan 8.370 nan 0.000 0.453 122 E N 1.481 121.691 120.200 0.018 0.000 2.204 122 E HA -0.150 4.200 4.350 0.000 0.000 0.194 122 E C 1.505 178.113 176.600 0.014 0.000 0.989 122 E CA 0.752 57.161 56.400 0.014 0.000 0.824 122 E CB -0.018 29.687 29.700 0.009 0.000 0.756 122 E HN 0.560 nan 8.360 nan 0.000 0.477 123 A N 0.809 123.637 122.820 0.013 0.000 2.206 123 A HA 0.245 4.565 4.320 0.000 0.000 0.211 123 A C 1.116 178.709 177.584 0.015 0.000 1.158 123 A CA 0.537 52.581 52.037 0.012 0.000 0.761 123 A CB -0.223 18.783 19.000 0.009 0.000 0.801 123 A HN 0.250 nan 8.150 nan 0.000 0.473 124 A N 0.029 122.861 122.820 0.020 0.000 2.561 124 A HA 0.397 4.717 4.320 0.000 0.000 0.251 124 A C 1.605 179.204 177.584 0.025 0.000 1.062 124 A CA 0.531 52.583 52.037 0.025 0.000 0.761 124 A CB -0.239 18.782 19.000 0.035 0.000 0.986 124 A HN 1.181 nan 8.150 nan 0.000 0.510 125 A N 3.111 125.946 122.820 0.025 0.000 1.842 125 A HA 0.260 4.580 4.320 0.000 0.000 0.217 125 A C 1.512 179.111 177.584 0.025 0.000 1.206 125 A CA 1.831 53.882 52.037 0.023 0.000 0.630 125 A CB -0.550 18.465 19.000 0.024 0.000 0.839 125 A HN 2.109 nan 8.150 nan 0.000 0.447 126 G N -0.658 108.161 108.800 0.031 0.000 4.101 126 G HA2 0.476 4.436 3.960 0.000 0.000 0.262 126 G HA3 0.476 4.436 3.960 0.000 0.000 0.262 126 G C -2.966 171.959 174.900 0.042 0.000 1.181 126 G CA -0.410 44.709 45.100 0.032 0.000 0.640 126 G HN 0.271 nan 8.290 nan 0.000 0.467 127 P HA 0.044 nan 4.420 nan 0.000 0.261 127 P C -0.602 176.738 177.300 0.068 0.000 1.165 127 P CA 0.742 63.883 63.100 0.068 0.000 0.759 127 P CB 1.033 32.780 31.700 0.078 0.000 0.772 128 K N 3.109 123.555 120.400 0.077 0.000 2.637 128 K HA 0.510 4.830 4.320 0.000 0.000 0.248 128 K C -0.949 175.698 176.600 0.079 0.000 0.971 128 K CA -0.457 55.869 56.287 0.065 0.000 0.858 128 K CB 1.149 33.673 32.500 0.041 0.000 1.170 128 K HN 0.366 nan 8.250 nan 0.000 0.443 129 L N 1.919 123.193 121.223 0.085 0.000 2.408 129 L HA 0.610 4.950 4.340 0.000 0.000 0.268 129 L C -0.517 176.395 176.870 0.070 0.000 0.986 129 L CA -0.667 54.225 54.840 0.087 0.000 0.820 129 L CB 2.182 44.306 42.059 0.108 0.000 1.303 129 L HN 0.639 nan 8.230 nan 0.000 0.411 130 S N 1.155 116.885 115.700 0.050 0.000 2.588 130 S HA 0.982 5.452 4.470 0.000 0.000 0.275 130 S C -0.951 173.667 174.600 0.031 0.000 1.130 130 S CA -0.708 57.514 58.200 0.038 0.000 0.855 130 S CB 2.356 65.569 63.200 0.023 0.000 1.116 130 S HN 0.838 nan 8.310 nan 0.000 0.472 131 A N 1.111 123.948 122.820 0.027 0.000 2.475 131 A HA 0.857 5.177 4.320 0.000 0.000 0.301 131 A C -1.143 176.453 177.584 0.019 0.000 1.059 131 A CA -0.802 51.247 52.037 0.020 0.000 0.710 131 A CB 0.983 19.989 19.000 0.011 0.000 1.288 131 A HN 0.858 nan 8.150 nan 0.000 0.408 132 I N 1.083 121.659 120.570 0.010 0.000 2.509 132 I HA 0.620 4.790 4.170 0.000 0.000 0.293 132 I C 0.266 176.389 176.117 0.011 0.000 1.020 132 I CA -0.583 60.721 61.300 0.007 0.000 1.088 132 I CB 2.210 40.196 38.000 -0.024 0.000 1.267 132 I HN 0.769 nan 8.210 nan 0.000 0.430 133 A N 5.701 128.550 122.820 0.048 0.000 2.318 133 A HA 0.590 4.910 4.320 0.000 0.000 0.317 133 A C -0.809 176.789 177.584 0.023 0.000 1.159 133 A CA -0.547 51.554 52.037 0.107 0.000 0.799 133 A CB 0.874 20.046 19.000 0.287 0.000 1.194 133 A HN 0.712 nan 8.150 nan 0.000 0.479 134 Q N 2.341 122.122 119.800 -0.031 0.000 2.465 134 Q HA 0.298 4.638 4.340 0.000 0.000 0.237 134 Q C -0.648 175.385 176.000 0.056 0.000 1.051 134 Q CA -0.075 55.668 55.803 -0.100 0.000 0.874 134 Q CB 1.086 29.656 28.738 -0.279 0.000 1.207 134 Q HN 0.668 nan 8.270 nan 0.000 0.508 135 K N 0.650 121.088 120.400 0.063 0.000 2.211 135 K HA 0.677 4.997 4.320 0.000 0.000 0.237 135 K C -0.115 176.485 176.600 0.000 0.000 1.002 135 K CA -0.685 55.565 56.287 -0.062 0.000 0.885 135 K CB 1.549 33.896 32.500 -0.254 0.000 1.136 135 K HN 0.551 nan 8.250 nan 0.000 0.448 136 S N -1.406 114.260 115.700 -0.057 0.000 2.705 136 S HA 0.287 4.757 4.470 0.000 0.000 0.280 136 S C -0.556 174.010 174.600 -0.055 0.000 1.174 136 S CA -1.024 57.164 58.200 -0.021 0.000 0.823 136 S CB 1.069 64.279 63.200 0.018 0.000 1.162 136 S HN 0.335 nan 8.310 nan 0.000 0.487 137 V N 1.602 121.497 119.914 -0.032 0.000 2.843 137 V HA 0.363 4.483 4.120 0.000 0.000 0.305 137 V C 1.301 177.369 176.094 -0.045 0.000 1.120 137 V CA 1.142 63.421 62.300 -0.036 0.000 1.254 137 V CB 0.019 31.831 31.823 -0.018 0.000 0.901 137 V HN 1.241 nan 8.190 nan 0.000 0.503 138 G N 4.695 113.465 108.800 -0.050 0.000 2.432 138 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 138 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 138 G C 0.003 174.888 174.900 -0.025 0.000 1.291 138 G CA 0.523 45.593 45.100 -0.049 0.000 0.863 138 G HN 1.362 nan 8.290 nan 0.000 0.560 139 T N -1.573 112.968 114.554 -0.022 0.000 2.843 139 T HA 0.719 5.069 4.350 0.000 0.000 0.302 139 T C 0.059 174.759 174.700 -0.000 0.000 1.232 139 T CA -0.119 61.979 62.100 -0.003 0.000 1.009 139 T CB 1.449 70.321 68.868 0.007 0.000 1.254 139 T HN 1.384 nan 8.240 nan 0.000 0.504 140 A N 1.489 124.321 122.820 0.021 0.000 2.386 140 A HA 0.595 4.915 4.320 0.000 0.000 0.246 140 A C -1.284 176.316 177.584 0.027 0.000 1.089 140 A CA -1.269 50.790 52.037 0.037 0.000 0.790 140 A CB -0.681 18.363 19.000 0.073 0.000 1.042 140 A HN 0.699 nan 8.150 nan 0.000 0.497 141 P HA -0.178 nan 4.420 nan 0.000 0.215 141 P C 1.181 178.524 177.300 0.072 0.000 1.157 141 P CA 1.812 64.882 63.100 -0.051 0.000 0.874 141 P CB -0.046 31.557 31.700 -0.162 0.000 0.790 142 S N -2.574 113.222 115.700 0.160 0.000 3.416 142 S HA -0.254 4.216 4.470 0.000 0.000 0.627 142 S C -0.249 174.463 174.600 0.187 0.000 2.746 142 S CA 0.447 58.750 58.200 0.172 0.000 3.896 142 S CB -1.768 61.510 63.200 0.129 0.000 0.264 142 S HN 0.286 nan 8.310 nan 0.000 1.229 143 W N 2.536 123.814 121.300 -0.036 0.000 2.489 143 W HA 0.442 5.102 4.660 -0.000 0.000 0.327 143 W C -0.795 175.706 176.519 -0.031 0.000 1.436 143 W CA -0.166 57.114 57.345 -0.107 0.000 1.315 143 W CB -0.159 29.110 29.460 -0.317 0.000 1.373 143 W HN 0.497 nan 8.180 nan 0.000 0.557 144 L N 4.552 125.633 121.223 -0.236 0.000 2.350 144 L HA 0.389 4.729 4.340 0.000 0.000 0.260 144 L C 0.298 177.218 176.870 0.084 0.000 1.015 144 L CA -0.788 54.088 54.840 0.061 0.000 0.821 144 L CB 2.125 44.260 42.059 0.127 0.000 1.370 144 L HN 0.109 nan 8.230 nan 0.000 0.416 145 T N 2.630 117.373 114.554 0.316 0.000 2.771 145 T HA 0.545 4.895 4.350 0.000 0.000 0.291 145 T C 0.045 174.901 174.700 0.259 0.000 0.954 145 T CA -0.082 62.191 62.100 0.289 0.000 1.045 145 T CB 0.204 69.233 68.868 0.269 0.000 0.917 145 T HN 0.347 nan 8.240 nan 0.000 0.484 146 M N 3.427 123.193 119.600 0.277 0.000 2.065 146 M HA 0.329 4.809 4.480 0.000 0.000 0.332 146 M C 0.236 176.705 176.300 0.281 0.000 0.988 146 M CA -0.423 55.047 55.300 0.283 0.000 0.944 146 M CB 0.998 33.809 32.600 0.351 0.000 1.357 146 M HN 0.297 nan 8.290 nan 0.000 0.388 147 R N 2.706 123.288 120.500 0.137 0.000 2.296 147 R HA 0.286 4.626 4.340 0.000 0.000 0.323 147 R C -0.702 175.594 176.300 -0.007 0.000 1.067 147 R CA -0.019 56.098 56.100 0.028 0.000 0.946 147 R CB 0.518 30.697 30.300 -0.203 0.000 0.991 147 R HN 0.488 nan 8.270 nan 0.000 0.448 148 R N 2.735 123.288 120.500 0.088 0.000 2.711 148 R HA 0.330 4.670 4.340 0.000 0.000 0.284 148 R C -0.619 175.501 176.300 -0.300 0.000 0.968 148 R CA -1.214 54.843 56.100 -0.071 0.000 0.924 148 R CB 1.296 31.710 30.300 0.190 0.000 1.162 148 R HN 0.557 nan 8.270 nan 0.000 0.465 149 N N 1.273 119.638 118.700 -0.558 0.000 2.399 149 N HA 0.507 5.247 4.740 0.000 0.000 0.295 149 N C -1.436 173.577 175.510 -0.828 0.000 1.048 149 N CA -0.146 52.599 53.050 -0.508 0.000 0.886 149 N CB 0.694 39.035 38.487 -0.243 0.000 1.185 149 N HN 0.257 nan 8.380 nan 0.000 0.487 150 F N 1.825 121.689 119.950 -0.144 0.000 2.591 150 F HA 0.490 5.017 4.527 -0.000 0.000 0.309 150 F C -0.842 174.803 175.800 -0.258 0.000 1.098 150 F CA -0.678 57.291 58.000 -0.051 0.000 0.937 150 F CB 1.267 40.281 39.000 0.023 0.000 1.250 150 F HN 0.224 nan 8.300 nan 0.000 0.447 151 F N 2.674 122.754 119.950 0.216 0.000 2.467 151 F HA 0.628 5.155 4.527 0.000 0.000 0.336 151 F C -0.253 175.618 175.800 0.118 0.000 1.123 151 F CA -0.807 57.272 58.000 0.132 0.000 0.964 151 F CB 1.816 40.865 39.000 0.082 0.000 1.136 151 F HN 0.177 nan 8.300 nan 0.000 0.447 152 K N 2.368 122.903 120.400 0.224 0.000 2.498 152 K HA 0.297 4.617 4.320 0.000 0.000 0.254 152 K C -1.267 175.403 176.600 0.118 0.000 0.933 152 K CA -1.196 55.181 56.287 0.150 0.000 0.806 152 K CB 2.726 35.286 32.500 0.100 0.000 1.301 152 K HN 0.526 nan 8.250 nan 0.000 0.432 153 Q N 2.734 122.589 119.800 0.093 0.000 2.296 153 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 153 Q C -1.065 174.965 176.000 0.050 0.000 0.981 153 Q CA 0.054 55.899 55.803 0.070 0.000 0.905 153 Q CB 0.530 29.301 28.738 0.056 0.000 1.186 153 Q HN 0.465 nan 8.270 nan 0.000 0.399 154 L N 4.974 126.224 121.223 0.044 0.000 2.282 154 L HA 0.440 4.780 4.340 0.000 0.000 0.288 154 L C -0.318 176.565 176.870 0.022 0.000 1.033 154 L CA -0.641 54.216 54.840 0.028 0.000 0.807 154 L CB 1.492 43.566 42.059 0.024 0.000 1.209 154 L HN 0.854 nan 8.230 nan 0.000 0.423 155 N N 1.562 120.271 118.700 0.014 0.000 2.458 155 N HA 0.162 4.902 4.740 0.000 0.000 0.271 155 N C -0.321 175.193 175.510 0.007 0.000 1.210 155 N CA -0.657 52.400 53.050 0.011 0.000 0.978 155 N CB 0.576 39.068 38.487 0.008 0.000 1.206 155 N HN 0.434 nan 8.380 nan 0.000 0.536 156 N N -0.047 118.657 118.700 0.007 0.000 2.469 156 N HA 0.462 5.202 4.740 0.000 0.000 0.239 156 N C 0.015 175.526 175.510 0.002 0.000 1.053 156 N CA 0.335 53.389 53.050 0.005 0.000 0.937 156 N CB 0.054 38.546 38.487 0.007 0.000 1.163 156 N HN 0.756 nan 8.380 nan 0.000 0.509 157 G N 1.635 110.434 108.800 -0.001 0.000 2.061 157 G HA2 -0.035 3.925 3.960 0.000 0.000 0.059 157 G HA3 -0.035 3.925 3.960 0.000 0.000 0.059 157 G C -1.224 173.671 174.900 -0.008 0.000 1.013 157 G CA -0.358 44.739 45.100 -0.003 0.000 1.185 157 G HN 0.513 nan 8.290 nan 0.000 0.410 158 T N 1.509 116.059 114.554 -0.008 0.000 2.824 158 T HA 0.709 5.059 4.350 0.000 0.000 0.282 158 T C -0.707 173.987 174.700 -0.010 0.000 0.993 158 T CA 0.067 62.160 62.100 -0.013 0.000 0.967 158 T CB 1.733 70.593 68.868 -0.012 0.000 0.960 158 T HN 0.692 nan 8.240 nan 0.000 0.441 159 T N 3.038 117.584 114.554 -0.013 0.000 2.876 159 T HA 0.527 4.877 4.350 0.000 0.000 0.289 159 T C -0.725 173.969 174.700 -0.009 0.000 1.014 159 T CA -0.938 61.158 62.100 -0.007 0.000 0.986 159 T CB 1.852 70.719 68.868 -0.002 0.000 1.021 159 T HN 0.497 nan 8.240 nan 0.000 0.458 160 E N 1.734 121.932 120.200 -0.004 0.000 2.210 160 E HA 0.494 4.844 4.350 0.000 0.000 0.266 160 E C -0.971 175.629 176.600 -0.000 0.000 0.883 160 E CA -0.643 55.754 56.400 -0.005 0.000 0.761 160 E CB 2.183 31.877 29.700 -0.009 0.000 1.156 160 E HN 0.475 nan 8.360 nan 0.000 0.412 161 I N 2.311 122.883 120.570 0.002 0.000 2.437 161 I HA 0.291 4.461 4.170 0.000 0.000 0.279 161 I C 0.361 176.475 176.117 -0.005 0.000 1.028 161 I CA -0.052 61.248 61.300 -0.000 0.000 1.142 161 I CB 1.456 39.457 38.000 0.002 0.000 1.266 161 I HN 0.611 nan 8.210 nan 0.000 0.461 162 A N 3.585 126.397 122.820 -0.015 0.000 2.508 162 A HA 0.145 4.465 4.320 0.000 0.000 0.257 162 A C 0.828 178.395 177.584 -0.028 0.000 1.226 162 A CA -0.151 51.873 52.037 -0.021 0.000 0.947 162 A CB -0.075 18.911 19.000 -0.024 0.000 1.079 162 A HN 0.692 nan 8.150 nan 0.000 0.531 163 D N 0.183 120.562 120.400 -0.036 0.000 2.460 163 D HA 0.163 4.803 4.640 0.000 0.000 0.229 163 D C 0.072 176.319 176.300 -0.089 0.000 1.170 163 D CA -0.226 53.750 54.000 -0.040 0.000 0.827 163 D CB -0.404 40.386 40.800 -0.016 0.000 0.973 163 D HN 0.340 nan 8.370 nan 0.000 0.496 164 L N 0.931 122.081 121.223 -0.123 0.000 2.367 164 L HA 0.255 4.595 4.340 0.000 0.000 0.275 164 L C -1.870 174.942 176.870 -0.096 0.000 1.129 164 L CA -1.688 53.017 54.840 -0.225 0.000 0.839 164 L CB 0.375 42.321 42.059 -0.188 0.000 1.133 164 L HN -0.235 nan 8.230 nan 0.000 0.453 165 P HA 0.033 nan 4.420 nan 0.000 0.264 165 P C -0.672 176.582 177.300 -0.077 0.000 1.183 165 P CA 0.236 63.323 63.100 -0.023 0.000 0.763 165 P CB 0.350 32.108 31.700 0.097 0.000 0.807 166 R N 3.319 123.734 120.500 -0.142 0.000 2.983 166 R HA 0.229 4.569 4.340 0.000 0.000 0.300 166 R C -2.200 173.961 176.300 -0.232 0.000 1.367 166 R CA -1.491 54.532 56.100 -0.128 0.000 1.564 166 R CB 0.542 30.814 30.300 -0.048 0.000 1.314 166 R HN 0.446 nan 8.270 nan 0.000 0.622 167 P HA -0.051 nan 4.420 nan 0.000 0.261 167 P C 0.301 177.513 177.300 -0.146 0.000 1.183 167 P CA 0.181 62.946 63.100 -0.558 0.000 0.761 167 P CB 0.754 31.572 31.700 -1.470 0.000 0.785 168 V N 3.481 123.384 119.914 -0.020 0.000 2.599 168 V HA 0.256 4.376 4.120 0.000 0.000 0.300 168 V C 1.827 178.029 176.094 0.181 0.000 1.034 168 V CA 1.658 64.000 62.300 0.070 0.000 1.115 168 V CB -0.177 31.670 31.823 0.040 0.000 0.934 168 V HN 1.050 nan 8.190 nan 0.000 0.485 169 G N 3.681 112.560 108.800 0.132 0.000 2.241 169 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 169 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 169 G C 0.046 174.990 174.900 0.073 0.000 0.998 169 G CA 0.169 45.325 45.100 0.092 0.000 0.621 169 G HN 0.608 nan 8.290 nan 0.000 0.519 170 Y N 0.767 121.063 120.300 -0.006 0.000 2.295 170 Y HA 0.707 5.257 4.550 -0.000 0.000 0.331 170 Y C 1.516 177.454 175.900 0.064 0.000 1.311 170 Y CA -0.318 57.777 58.100 -0.009 0.000 1.430 170 Y CB 0.606 38.998 38.460 -0.113 0.000 1.339 170 Y HN 0.139 nan 8.280 nan 0.000 0.552 171 R N 0.612 121.270 120.500 0.264 0.000 2.912 171 R HA 0.645 4.985 4.340 0.000 0.000 0.262 171 R C -1.662 174.740 176.300 0.171 0.000 1.057 171 R CA -1.080 55.139 56.100 0.200 0.000 0.981 171 R CB 1.962 32.420 30.300 0.263 0.000 1.201 171 R HN 0.540 nan 8.270 nan 0.000 0.484 172 I N 1.302 121.887 120.570 0.024 0.000 2.411 172 I HA 0.224 4.394 4.170 0.000 0.000 0.284 172 I C 0.694 176.829 176.117 0.030 0.000 1.012 172 I CA -0.257 61.004 61.300 -0.064 0.000 1.119 172 I CB 1.953 39.825 38.000 -0.213 0.000 1.261 172 I HN 0.811 nan 8.210 nan 0.000 0.448 173 A N 5.183 128.061 122.820 0.098 0.000 1.898 173 A HA 0.582 4.902 4.320 0.000 0.000 0.214 173 A C 1.004 178.680 177.584 0.152 0.000 1.183 173 A CA 1.247 53.369 52.037 0.142 0.000 0.622 173 A CB 0.122 19.195 19.000 0.121 0.000 0.824 173 A HN 0.782 nan 8.150 nan 0.000 0.444 174 A N -1.781 121.068 122.820 0.048 0.000 2.601 174 A HA 0.666 4.986 4.320 0.000 0.000 0.291 174 A C -1.505 175.893 177.584 -0.309 0.000 1.075 174 A CA -0.463 51.450 52.037 -0.206 0.000 0.671 174 A CB 0.511 19.314 19.000 -0.328 0.000 1.277 174 A HN 0.298 nan 8.150 nan 0.000 0.417 175 I N 1.763 122.018 120.570 -0.526 0.000 2.499 175 I HA 0.383 4.553 4.170 0.000 0.000 0.288 175 I C -1.094 174.718 176.117 -0.508 0.000 1.048 175 I CA -0.425 60.650 61.300 -0.375 0.000 1.062 175 I CB 2.062 39.952 38.000 -0.183 0.000 1.238 175 I HN 0.626 nan 8.210 nan 0.000 0.426 176 H N 7.124 126.165 119.070 -0.047 0.000 2.587 176 H HA 0.464 5.020 4.556 0.000 0.000 0.325 176 H C -0.660 174.665 175.328 -0.004 0.000 1.012 176 H CA -0.567 55.460 56.048 -0.035 0.000 1.213 176 H CB 1.939 31.667 29.762 -0.056 0.000 1.431 176 H HN 0.397 nan 8.280 nan 0.000 0.492 177 I N 3.913 124.556 120.570 0.121 0.000 2.291 177 I HA 0.069 4.239 4.170 0.000 0.000 0.292 177 I C 0.462 176.630 176.117 0.086 0.000 1.064 177 I CA -0.216 61.136 61.300 0.088 0.000 1.269 177 I CB 0.467 38.512 38.000 0.075 0.000 1.418 177 I HN 0.201 nan 8.210 nan 0.000 0.485 178 K N 6.914 127.341 120.400 0.046 0.000 2.206 178 K HA 0.689 5.009 4.320 0.000 0.000 0.268 178 K C -0.507 176.117 176.600 0.040 0.000 1.111 178 K CA -0.212 56.096 56.287 0.035 0.000 0.955 178 K CB 1.006 33.508 32.500 0.004 0.000 1.406 178 K HN 0.691 nan 8.250 nan 0.000 0.427 179 A N 0.957 123.807 122.820 0.050 0.000 2.594 179 A HA 0.618 4.938 4.320 0.000 0.000 0.295 179 A C -0.002 177.610 177.584 0.048 0.000 1.071 179 A CA -0.553 51.513 52.037 0.047 0.000 0.685 179 A CB 1.473 20.497 19.000 0.041 0.000 1.285 179 A HN 0.530 nan 8.150 nan 0.000 0.405 180 A N 0.254 123.098 122.820 0.041 0.000 2.195 180 A HA 0.459 4.779 4.320 0.000 0.000 0.210 180 A C 1.300 178.906 177.584 0.036 0.000 1.165 180 A CA 1.334 53.393 52.037 0.037 0.000 0.806 180 A CB -0.095 18.923 19.000 0.031 0.000 0.847 180 A HN 1.832 nan 8.150 nan 0.000 0.482 181 G N -0.235 108.585 108.800 0.033 0.000 4.044 181 G HA2 0.443 4.403 3.960 0.000 0.000 0.297 181 G HA3 0.443 4.403 3.960 0.000 0.000 0.297 181 G C -0.338 174.576 174.900 0.023 0.000 1.101 181 G CA -0.012 45.105 45.100 0.028 0.000 0.884 181 G HN 0.099 nan 8.290 nan 0.000 0.538 182 V N 1.199 121.133 119.914 0.033 0.000 2.408 182 V HA 0.179 4.299 4.120 0.000 0.000 0.267 182 V C 0.414 176.530 176.094 0.036 0.000 1.047 182 V CA -0.243 62.063 62.300 0.009 0.000 0.937 182 V CB 1.404 33.223 31.823 -0.006 0.000 0.999 182 V HN 0.233 nan 8.190 nan 0.000 0.472 183 D N 3.225 123.628 120.400 0.004 0.000 2.269 183 D HA 0.293 4.933 4.640 0.000 0.000 0.220 183 D C 0.659 176.986 176.300 0.045 0.000 0.962 183 D CA 1.215 55.236 54.000 0.033 0.000 0.884 183 D CB 0.719 41.529 40.800 0.016 0.000 1.023 183 D HN 0.655 nan 8.370 nan 0.000 0.484 184 A N -0.066 122.722 122.820 -0.054 0.000 2.587 184 A HA 0.624 4.944 4.320 0.000 0.000 0.293 184 A C -1.279 176.128 177.584 -0.294 0.000 1.087 184 A CA -0.501 51.486 52.037 -0.083 0.000 0.692 184 A CB 1.835 20.836 19.000 0.002 0.000 1.291 184 A HN -0.088 nan 8.150 nan 0.000 0.407 185 V N 0.442 120.141 119.914 -0.359 0.000 3.007 185 V HA 0.688 4.808 4.120 0.000 0.000 0.311 185 V C -0.533 175.530 176.094 -0.051 0.000 1.120 185 V CA -0.537 61.558 62.300 -0.341 0.000 0.980 185 V CB 2.031 33.406 31.823 -0.746 0.000 1.033 185 V HN 1.000 nan 8.190 nan 0.000 0.429 186 E N 1.979 122.188 120.200 0.015 0.000 2.272 186 E HA 0.577 4.927 4.350 0.000 0.000 0.269 186 E C -2.251 174.465 176.600 0.193 0.000 0.877 186 E CA -0.545 55.917 56.400 0.104 0.000 0.755 186 E CB 2.272 32.002 29.700 0.051 0.000 1.192 186 E HN 0.520 nan 8.360 nan 0.000 0.422 187 F N 4.165 124.181 119.950 0.110 0.000 2.507 187 F HA 0.376 4.903 4.527 0.000 0.000 0.325 187 F C -1.105 174.810 175.800 0.191 0.000 1.116 187 F CA -0.249 57.847 58.000 0.160 0.000 0.930 187 F CB 1.345 40.496 39.000 0.251 0.000 1.146 187 F HN 0.490 nan 8.300 nan 0.000 0.447 188 Q N 5.771 125.196 119.800 -0.625 0.000 2.416 188 Q HA 0.713 5.053 4.340 0.000 0.000 0.281 188 Q C -2.005 173.691 176.000 -0.508 0.000 1.067 188 Q CA -1.041 54.527 55.803 -0.391 0.000 0.809 188 Q CB 2.988 31.622 28.738 -0.174 0.000 1.418 188 Q HN 0.715 nan 8.270 nan 0.000 0.411 189 I N 1.814 122.298 120.570 -0.143 0.000 2.468 189 I HA 0.257 4.427 4.170 0.000 0.000 0.284 189 I C -1.043 175.086 176.117 0.020 0.000 1.038 189 I CA -0.656 60.607 61.300 -0.062 0.000 1.083 189 I CB 1.796 39.831 38.000 0.058 0.000 1.223 189 I HN 0.737 nan 8.210 nan 0.000 0.443 190 D N 5.340 125.725 120.400 -0.024 0.000 2.746 190 D HA -0.177 4.463 4.640 0.000 0.000 0.236 190 D C 1.126 177.408 176.300 -0.030 0.000 1.129 190 D CA 1.684 55.677 54.000 -0.012 0.000 0.691 190 D CB -0.900 39.912 40.800 0.021 0.000 1.077 190 D HN 1.141 nan 8.370 nan 0.000 0.432 191 G N -1.505 107.261 108.800 -0.056 0.000 2.396 191 G HA2 -0.358 3.602 3.960 0.000 0.000 0.242 191 G HA3 -0.358 3.602 3.960 0.000 0.000 0.242 191 G C 0.624 175.463 174.900 -0.102 0.000 1.069 191 G CA 0.593 45.651 45.100 -0.069 0.000 0.633 191 G HN 0.565 nan 8.290 nan 0.000 0.517 192 T N 2.031 116.513 114.554 -0.121 0.000 2.817 192 T HA 0.372 4.722 4.350 0.000 0.000 0.295 192 T C 0.491 175.014 174.700 -0.294 0.000 0.958 192 T CA 0.438 62.382 62.100 -0.259 0.000 1.157 192 T CB 1.090 69.748 68.868 -0.350 0.000 0.898 192 T HN 0.342 nan 8.240 nan 0.000 0.536 193 K N 3.299 123.531 120.400 -0.279 0.000 2.183 193 K HA 0.114 4.434 4.320 0.000 0.000 0.272 193 K C 0.142 176.658 176.600 -0.139 0.000 1.113 193 K CA -0.347 55.853 56.287 -0.145 0.000 0.949 193 K CB 0.146 32.598 32.500 -0.080 0.000 1.365 193 K HN 0.715 nan 8.250 nan 0.000 0.420 194 W N 2.121 123.485 121.300 0.107 0.000 2.467 194 W HA -0.019 4.641 4.660 -0.000 0.000 0.275 194 W C 0.531 177.190 176.519 0.232 0.000 1.239 194 W CA 0.033 57.497 57.345 0.199 0.000 1.266 194 W CB 0.451 30.102 29.460 0.318 0.000 1.112 194 W HN 0.164 nan 8.180 nan 0.000 0.576 195 R N 1.170 121.935 120.500 0.442 0.000 2.468 195 R HA 0.126 4.466 4.340 0.000 0.000 0.302 195 R C -0.903 175.523 176.300 0.211 0.000 1.041 195 R CA -0.538 55.757 56.100 0.325 0.000 0.899 195 R CB 0.934 31.459 30.300 0.374 0.000 1.167 195 R HN -0.162 nan 8.270 nan 0.000 0.483 196 D N 1.165 121.650 120.400 0.142 0.000 2.346 196 D HA -0.059 4.581 4.640 0.000 0.000 0.236 196 D C 0.063 176.422 176.300 0.099 0.000 1.259 196 D CA -0.202 53.853 54.000 0.092 0.000 0.898 196 D CB 0.924 41.765 40.800 0.068 0.000 1.178 196 D HN 0.177 nan 8.370 nan 0.000 0.457 197 L N 2.666 123.928 121.223 0.065 0.000 2.652 197 L HA 0.094 4.434 4.340 0.000 0.000 0.284 197 L C -0.529 176.387 176.870 0.076 0.000 1.204 197 L CA 0.450 55.323 54.840 0.055 0.000 1.105 197 L CB -0.843 41.232 42.059 0.027 0.000 1.393 197 L HN 0.190 nan 8.230 nan 0.000 0.452 198 L N 4.346 125.642 121.223 0.122 0.000 2.290 198 L HA 0.269 4.609 4.340 0.000 0.000 0.284 198 L C 0.759 177.743 176.870 0.189 0.000 1.078 198 L CA -0.538 54.394 54.840 0.154 0.000 0.815 198 L CB 0.814 42.986 42.059 0.189 0.000 1.162 198 L HN 0.478 nan 8.230 nan 0.000 0.435 199 K N 2.060 122.543 120.400 0.137 0.000 2.355 199 K HA -0.036 4.284 4.320 0.000 0.000 0.270 199 K C 1.041 177.761 176.600 0.200 0.000 1.003 199 K CA 0.096 56.466 56.287 0.139 0.000 0.957 199 K CB 0.973 33.520 32.500 0.080 0.000 0.939 199 K HN 0.421 nan 8.250 nan 0.000 0.482 200 K N 2.523 123.070 120.400 0.245 0.000 2.059 200 K HA -0.270 4.050 4.320 0.000 0.000 0.212 200 K C 1.686 178.325 176.600 0.064 0.000 1.050 200 K CA 1.986 58.404 56.287 0.218 0.000 0.927 200 K CB -0.175 32.448 32.500 0.205 0.000 0.714 200 K HN 0.684 nan 8.250 nan 0.000 0.447 201 A N 1.246 124.105 122.820 0.065 0.000 1.940 201 A HA -0.206 4.114 4.320 0.000 0.000 0.219 201 A C 1.704 179.324 177.584 0.059 0.000 1.176 201 A CA 2.063 54.126 52.037 0.044 0.000 0.631 201 A CB -0.524 18.492 19.000 0.027 0.000 0.814 201 A HN 0.475 nan 8.150 nan 0.000 0.446 202 D N -0.810 119.629 120.400 0.064 0.000 2.137 202 D HA -0.109 4.531 4.640 0.000 0.000 0.202 202 D C 1.821 178.186 176.300 0.107 0.000 0.970 202 D CA 1.413 55.465 54.000 0.088 0.000 0.837 202 D CB -0.427 40.417 40.800 0.073 0.000 0.981 202 D HN 0.570 nan 8.370 nan 0.000 0.475 203 N N 0.842 119.563 118.700 0.036 0.000 2.142 203 N HA -0.145 4.595 4.740 0.000 0.000 0.186 203 N C 1.088 176.532 175.510 -0.110 0.000 1.023 203 N CA 1.297 54.302 53.050 -0.076 0.000 0.852 203 N CB 0.119 38.427 38.487 -0.298 0.000 0.998 203 N HN -0.118 nan 8.380 nan 0.000 0.424 204 D N -1.087 119.254 120.400 -0.099 0.000 2.219 204 D HA -0.147 4.493 4.640 0.000 0.000 0.205 204 D C 1.358 177.664 176.300 0.009 0.000 0.970 204 D CA 0.614 54.569 54.000 -0.075 0.000 0.851 204 D CB -0.333 40.434 40.800 -0.055 0.000 0.943 204 D HN 0.441 nan 8.370 nan 0.000 0.488 205 Y N 1.105 121.377 120.300 -0.046 0.000 2.200 205 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 205 Y C 1.992 177.889 175.900 -0.004 0.000 1.137 205 Y CA 1.153 59.238 58.100 -0.024 0.000 1.163 205 Y CB -0.259 38.193 38.460 -0.014 0.000 0.988 205 Y HN -0.100 nan 8.280 nan 0.000 0.518 206 I N -0.337 120.227 120.570 -0.010 0.000 2.226 206 I HA -0.317 3.853 4.170 0.000 0.000 0.245 206 I C 2.317 178.453 176.117 0.031 0.000 1.100 206 I CA 1.153 62.446 61.300 -0.012 0.000 1.374 206 I CB -0.475 37.587 38.000 0.104 0.000 1.057 206 I HN 0.248 nan 8.210 nan 0.000 0.413 207 L N 0.454 121.658 121.223 -0.031 0.000 1.989 207 L HA -0.239 4.101 4.340 0.000 0.000 0.211 207 L C 2.564 179.413 176.870 -0.034 0.000 1.071 207 L CA 1.699 56.516 54.840 -0.037 0.000 0.749 207 L CB -0.612 41.384 42.059 -0.106 0.000 0.890 207 L HN 0.250 nan 8.230 nan 0.000 0.431 208 E N -0.548 119.591 120.200 -0.102 0.000 2.153 208 E HA -0.287 4.062 4.350 0.000 0.000 0.194 208 E C 2.118 178.603 176.600 -0.191 0.000 0.988 208 E CA 0.783 57.108 56.400 -0.125 0.000 0.811 208 E CB -0.097 29.531 29.700 -0.120 0.000 0.746 208 E HN 0.470 nan 8.360 nan 0.000 0.466 209 Q N -0.218 119.395 119.800 -0.311 0.000 2.291 209 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 209 Q C 0.410 176.107 176.000 -0.505 0.000 0.976 209 Q CA 1.070 56.590 55.803 -0.471 0.000 0.875 209 Q CB 0.175 28.542 28.738 -0.618 0.000 0.927 209 Q HN 0.397 nan 8.270 nan 0.000 0.450 210 Y N -1.493 118.723 120.300 -0.140 0.000 2.681 210 Y HA 0.301 4.851 4.550 0.000 0.000 0.267 210 Y C 1.082 176.941 175.900 -0.068 0.000 1.166 210 Y CA 0.218 58.266 58.100 -0.088 0.000 1.209 210 Y CB 1.024 39.441 38.460 -0.072 0.000 1.161 210 Y HN 0.172 nan 8.280 nan 0.000 0.534 211 G N 0.153 108.948 108.800 -0.008 0.000 2.148 211 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 211 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 211 G C 0.176 175.071 174.900 -0.008 0.000 0.981 211 G CA -0.200 44.893 45.100 -0.012 0.000 0.670 211 G HN 0.109 nan 8.290 nan 0.000 0.528 212 K N 0.159 120.550 120.400 -0.016 0.000 2.087 212 K HA 0.777 5.097 4.320 0.000 0.000 0.255 212 K C 0.303 176.858 176.600 -0.074 0.000 0.988 212 K CA 0.091 56.344 56.287 -0.056 0.000 0.915 212 K CB 1.746 34.198 32.500 -0.080 0.000 1.043 212 K HN 0.687 nan 8.250 nan 0.000 0.457 213 A N 1.571 124.334 122.820 -0.094 0.000 2.304 213 A HA 0.428 4.748 4.320 0.000 0.000 0.323 213 A C -0.303 177.225 177.584 -0.093 0.000 1.195 213 A CA -0.774 51.213 52.037 -0.082 0.000 0.826 213 A CB 0.670 19.625 19.000 -0.075 0.000 1.184 213 A HN 0.370 nan 8.150 nan 0.000 0.496 214 V N 4.027 123.896 119.914 -0.076 0.000 2.508 214 V HA 0.132 4.252 4.120 0.000 0.000 0.281 214 V C 0.309 176.364 176.094 -0.066 0.000 1.041 214 V CA 0.131 62.385 62.300 -0.076 0.000 1.016 214 V CB 0.431 32.216 31.823 -0.064 0.000 0.984 214 V HN 0.701 nan 8.190 nan 0.000 0.478 215 L N 4.091 125.273 121.223 -0.069 0.000 2.350 215 L HA 0.404 4.744 4.340 0.000 0.000 0.275 215 L C 0.178 177.027 176.870 -0.034 0.000 1.099 215 L CA -0.772 54.032 54.840 -0.059 0.000 0.808 215 L CB 0.705 42.717 42.059 -0.078 0.000 1.149 215 L HN 0.541 nan 8.230 nan 0.000 0.442 216 D N 2.906 123.290 120.400 -0.027 0.000 2.455 216 D HA -0.023 4.617 4.640 0.000 0.000 0.241 216 D C 0.454 176.755 176.300 0.001 0.000 1.138 216 D CA 0.398 54.392 54.000 -0.010 0.000 0.877 216 D CB 0.221 41.015 40.800 -0.010 0.000 1.187 216 D HN 0.448 nan 8.370 nan 0.000 0.451 217 N N 0.668 119.377 118.700 0.016 0.000 2.721 217 N HA -0.175 4.565 4.740 0.000 0.000 0.249 217 N C -0.814 174.720 175.510 0.041 0.000 1.072 217 N CA 0.931 53.999 53.050 0.031 0.000 0.710 217 N CB -1.298 37.205 38.487 0.026 0.000 0.993 217 N HN 0.352 nan 8.380 nan 0.000 0.547 218 T N 0.142 114.723 114.554 0.045 0.000 2.916 218 T HA 0.339 4.689 4.350 0.000 0.000 0.298 218 T C -0.944 173.812 174.700 0.094 0.000 1.031 218 T CA -0.503 61.636 62.100 0.066 0.000 0.993 218 T CB 1.951 70.837 68.868 0.030 0.000 1.045 218 T HN 0.184 nan 8.240 nan 0.000 0.454 219 Y N 2.253 122.556 120.300 0.004 0.000 2.478 219 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 219 Y C -0.058 175.815 175.900 -0.045 0.000 0.967 219 Y CA -0.407 57.684 58.100 -0.016 0.000 1.255 219 Y CB 0.765 39.215 38.460 -0.016 0.000 1.103 219 Y HN 0.585 nan 8.280 nan 0.000 0.497 220 T N 7.329 121.781 114.554 -0.169 0.000 2.806 220 T HA 0.420 4.770 4.350 0.000 0.000 0.290 220 T C -0.040 174.463 174.700 -0.329 0.000 0.966 220 T CA -0.258 61.732 62.100 -0.184 0.000 1.060 220 T CB 0.425 69.252 68.868 -0.068 0.000 0.927 220 T HN 0.509 nan 8.240 nan 0.000 0.485 221 I N 3.421 123.740 120.570 -0.419 0.000 2.442 221 I HA 0.172 4.342 4.170 0.000 0.000 0.279 221 I C 0.105 175.684 176.117 -0.896 0.000 1.081 221 I CA -0.564 60.380 61.300 -0.593 0.000 1.197 221 I CB 0.593 38.241 38.000 -0.588 0.000 1.394 221 I HN 0.474 nan 8.210 nan 0.000 0.488 222 D N 4.973 124.987 120.400 -0.643 0.000 2.325 222 D HA 0.116 4.756 4.640 0.000 0.000 0.251 222 D C 0.385 176.365 176.300 -0.534 0.000 1.196 222 D CA 0.063 53.759 54.000 -0.507 0.000 0.866 222 D CB 0.781 41.404 40.800 -0.296 0.000 1.101 222 D HN 0.254 nan 8.370 nan 0.000 0.476 223 F N 1.986 121.818 119.950 -0.196 0.000 2.727 223 F HA 0.227 4.754 4.527 0.000 0.000 0.302 223 F C 1.440 177.157 175.800 -0.138 0.000 1.097 223 F CA 0.094 57.986 58.000 -0.181 0.000 1.330 223 F CB 0.145 39.023 39.000 -0.204 0.000 1.084 223 F HN 0.259 nan 8.300 nan 0.000 0.578 224 M N -0.178 119.419 119.600 -0.005 0.000 3.114 224 M HA 0.184 4.664 4.480 0.000 0.000 0.386 224 M C 0.926 177.172 176.300 -0.089 0.000 1.417 224 M CA 0.084 55.372 55.300 -0.020 0.000 0.785 224 M CB 0.493 33.105 32.600 0.019 0.000 1.413 224 M HN 0.129 nan 8.290 nan 0.000 0.498 225 L N 0.143 121.238 121.223 -0.213 0.000 2.079 225 L HA -0.199 4.141 4.340 0.000 0.000 0.210 225 L C 1.925 178.621 176.870 -0.290 0.000 1.081 225 L CA 1.666 56.282 54.840 -0.373 0.000 0.752 225 L CB -0.224 41.339 42.059 -0.828 0.000 0.896 225 L HN 0.477 nan 8.230 nan 0.000 0.433 226 E N -0.826 119.247 120.200 -0.212 0.000 2.435 226 E HA -0.001 4.349 4.350 0.000 0.000 0.195 226 E C 1.489 178.101 176.600 0.020 0.000 1.029 226 E CA 0.526 56.909 56.400 -0.028 0.000 0.865 226 E CB 0.215 29.916 29.700 0.002 0.000 0.833 226 E HN 0.567 nan 8.360 nan 0.000 0.510 227 G N 2.275 111.072 108.800 -0.004 0.000 2.175 227 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 227 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 227 G C -0.074 174.838 174.900 0.020 0.000 0.982 227 G CA 0.174 45.279 45.100 0.008 0.000 0.641 227 G HN 0.302 nan 8.290 nan 0.000 0.527 228 D N 0.462 120.876 120.400 0.024 0.000 2.325 228 D HA 0.440 5.080 4.640 0.000 0.000 0.251 228 D C 1.428 177.730 176.300 0.004 0.000 1.196 228 D CA 0.279 54.304 54.000 0.041 0.000 0.866 228 D CB 1.410 42.255 40.800 0.075 0.000 1.101 228 D HN 0.191 nan 8.370 nan 0.000 0.476 229 V N 5.175 125.041 119.914 -0.080 0.000 2.594 229 V HA -0.218 3.902 4.120 0.000 0.000 0.253 229 V C 0.832 176.758 176.094 -0.280 0.000 1.069 229 V CA 1.515 63.707 62.300 -0.180 0.000 1.082 229 V CB -0.694 30.940 31.823 -0.316 0.000 0.680 229 V HN 0.602 nan 8.190 nan 0.000 0.469 230 Y N -0.640 119.660 120.300 -0.001 0.000 2.502 230 Y HA 0.153 4.703 4.550 -0.000 0.000 0.295 230 Y C 2.174 178.056 175.900 -0.030 0.000 1.193 230 Y CA 0.209 58.295 58.100 -0.024 0.000 1.295 230 Y CB -0.046 38.391 38.460 -0.039 0.000 1.059 230 Y HN 0.303 nan 8.280 nan 0.000 0.514 231 Q N -0.271 119.566 119.800 0.062 0.000 2.396 231 Q HA 0.086 4.426 4.340 0.000 0.000 0.209 231 Q C 0.983 176.971 176.000 -0.021 0.000 0.906 231 Q CA 0.244 56.060 55.803 0.021 0.000 0.927 231 Q CB 0.016 28.770 28.738 0.027 0.000 1.069 231 Q HN 0.404 nan 8.270 nan 0.000 0.523 232 S N -0.724 114.969 115.700 -0.011 0.000 2.589 232 S HA 0.282 4.752 4.470 0.000 0.000 0.265 232 S C 0.473 174.947 174.600 -0.210 0.000 1.342 232 S CA -0.760 57.410 58.200 -0.049 0.000 1.005 232 S CB 0.976 64.202 63.200 0.043 0.000 0.909 232 S HN -0.043 nan 8.310 nan 0.000 0.555 233 V N 2.454 122.114 119.914 -0.422 0.000 2.446 233 V HA 0.152 4.271 4.120 0.000 0.000 0.276 233 V C 0.150 176.143 176.094 -0.168 0.000 1.030 233 V CA -0.431 61.611 62.300 -0.430 0.000 1.033 233 V CB 0.150 31.595 31.823 -0.629 0.000 0.993 233 V HN 0.742 nan 8.190 nan 0.000 0.477 234 L N 7.440 128.595 121.223 -0.113 0.000 2.268 234 L HA 0.381 4.721 4.340 0.000 0.000 0.289 234 L C 0.135 177.003 176.870 -0.003 0.000 1.064 234 L CA 0.161 54.996 54.840 -0.009 0.000 0.824 234 L CB 0.542 42.609 42.059 0.013 0.000 1.202 234 L HN 0.542 nan 8.230 nan 0.000 0.433 235 L N 5.524 126.768 121.223 0.036 0.000 2.400 235 L HA 0.107 4.447 4.340 0.000 0.000 0.262 235 L C 0.111 177.001 176.870 0.034 0.000 1.309 235 L CA -0.070 54.789 54.840 0.033 0.000 1.186 235 L CB -0.839 41.250 42.059 0.049 0.000 1.375 235 L HN 0.584 nan 8.230 nan 0.000 0.433 236 D N 1.263 121.676 120.400 0.021 0.000 2.382 236 D HA -0.056 4.584 4.640 0.000 0.000 0.245 236 D C 1.001 177.312 176.300 0.018 0.000 1.120 236 D CA 0.036 54.050 54.000 0.024 0.000 0.890 236 D CB 1.429 42.242 40.800 0.021 0.000 1.201 236 D HN 0.387 nan 8.370 nan 0.000 0.433 237 Q N 2.824 122.636 119.800 0.019 0.000 2.364 237 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 237 Q C 1.734 177.740 176.000 0.009 0.000 0.977 237 Q CA 1.544 57.355 55.803 0.012 0.000 0.885 237 Q CB -0.079 28.668 28.738 0.014 0.000 0.941 237 Q HN 0.671 nan 8.270 nan 0.000 0.464 238 M N -1.367 118.241 119.600 0.012 0.000 2.514 238 M HA 0.201 4.681 4.480 0.000 0.000 0.258 238 M C 0.024 176.331 176.300 0.011 0.000 1.119 238 M CA 0.165 55.471 55.300 0.012 0.000 1.111 238 M CB 0.033 32.642 32.600 0.015 0.000 1.390 238 M HN 0.014 nan 8.290 nan 0.000 0.475 239 I N 3.176 123.753 120.570 0.011 0.000 2.821 239 I HA -0.138 4.032 4.170 0.000 0.000 0.294 239 I C 1.179 177.297 176.117 0.001 0.000 1.210 239 I CA 0.158 61.463 61.300 0.009 0.000 1.430 239 I CB 0.620 38.624 38.000 0.007 0.000 1.356 239 I HN 0.464 nan 8.210 nan 0.000 0.563 240 Q N 3.511 123.310 119.800 -0.002 0.000 2.373 240 Q HA 0.134 4.474 4.340 0.000 0.000 0.210 240 Q C -0.298 175.693 176.000 -0.016 0.000 0.913 240 Q CA 0.697 56.496 55.803 -0.008 0.000 0.911 240 Q CB 0.447 29.182 28.738 -0.006 0.000 1.040 240 Q HN 0.654 nan 8.270 nan 0.000 0.521 241 D N -0.012 120.374 120.400 -0.023 0.000 2.890 241 D HA 0.257 4.897 4.640 0.000 0.000 0.233 241 D C -1.781 174.480 176.300 -0.065 0.000 1.306 241 D CA -0.281 53.695 54.000 -0.040 0.000 0.929 241 D CB 1.293 42.067 40.800 -0.044 0.000 1.512 241 D HN -0.173 nan 8.370 nan 0.000 0.568 242 L N 4.650 125.834 121.223 -0.066 0.000 2.366 242 L HA 0.551 4.891 4.340 0.000 0.000 0.266 242 L C -0.990 175.824 176.870 -0.092 0.000 1.010 242 L CA -0.377 54.407 54.840 -0.094 0.000 0.879 242 L CB 0.696 42.754 42.059 -0.003 0.000 1.228 242 L HN 0.588 nan 8.230 nan 0.000 0.439 243 R N 3.811 124.198 120.500 -0.190 0.000 2.778 243 R HA 0.729 5.069 4.340 0.000 0.000 0.277 243 R C -1.809 174.454 176.300 -0.061 0.000 0.977 243 R CA -0.752 55.285 56.100 -0.105 0.000 0.950 243 R CB 2.007 32.250 30.300 -0.094 0.000 1.165 243 R HN 0.469 nan 8.270 nan 0.000 0.474 244 L N 2.914 124.160 121.223 0.037 0.000 2.376 244 L HA 0.441 4.781 4.340 0.000 0.000 0.275 244 L C -1.177 175.713 176.870 0.033 0.000 0.987 244 L CA -0.241 54.662 54.840 0.106 0.000 0.828 244 L CB 1.782 43.926 42.059 0.141 0.000 1.249 244 L HN 0.570 nan 8.230 nan 0.000 0.409 245 K N 5.997 126.410 120.400 0.022 0.000 2.334 245 K HA 0.529 4.849 4.320 0.000 0.000 0.265 245 K C -1.084 175.490 176.600 -0.044 0.000 1.039 245 K CA -0.466 55.815 56.287 -0.011 0.000 0.920 245 K CB 1.178 33.671 32.500 -0.011 0.000 1.160 245 K HN 0.406 nan 8.250 nan 0.000 0.451 246 I N 2.309 122.846 120.570 -0.055 0.000 2.336 246 I HA 0.094 4.264 4.170 0.000 0.000 0.292 246 I C -0.306 175.765 176.117 -0.076 0.000 0.991 246 I CA -0.472 60.769 61.300 -0.099 0.000 1.227 246 I CB 1.200 39.144 38.000 -0.093 0.000 1.366 246 I HN 0.339 nan 8.210 nan 0.000 0.466 247 D N 4.642 124.986 120.400 -0.094 0.000 2.443 247 D HA 0.303 4.943 4.640 0.000 0.000 0.221 247 D C -0.236 176.034 176.300 -0.049 0.000 1.097 247 D CA 0.180 54.147 54.000 -0.056 0.000 0.865 247 D CB 1.262 42.035 40.800 -0.045 0.000 1.034 247 D HN 0.362 nan 8.370 nan 0.000 0.511 248 S N 0.292 115.975 115.700 -0.030 0.000 2.722 248 S HA 0.562 5.032 4.470 0.000 0.000 0.292 248 S C 1.058 175.656 174.600 -0.003 0.000 1.135 248 S CA -0.497 57.694 58.200 -0.015 0.000 1.003 248 S CB 1.000 64.195 63.200 -0.009 0.000 1.067 248 S HN 0.469 nan 8.310 nan 0.000 0.546 249 T N -0.340 114.217 114.554 0.005 0.000 3.043 249 T HA 0.461 4.811 4.350 0.000 0.000 0.272 249 T C 0.206 174.912 174.700 0.011 0.000 0.990 249 T CA -0.170 61.935 62.100 0.008 0.000 0.897 249 T CB -0.131 68.744 68.868 0.011 0.000 1.111 249 T HN 0.436 nan 8.240 nan 0.000 0.529 250 M N 1.261 120.868 119.600 0.012 0.000 2.644 250 M HA 0.442 4.922 4.480 0.000 0.000 0.304 250 M C -1.488 174.822 176.300 0.016 0.000 1.215 250 M CA -0.710 54.599 55.300 0.015 0.000 0.871 250 M CB 2.607 35.219 32.600 0.020 0.000 1.740 250 M HN -0.070 nan 8.290 nan 0.000 0.464 251 D N 3.149 123.560 120.400 0.018 0.000 2.443 251 D HA 0.246 4.886 4.640 0.000 0.000 0.221 251 D C -0.993 175.323 176.300 0.026 0.000 1.097 251 D CA 0.225 54.237 54.000 0.020 0.000 0.865 251 D CB 0.838 41.648 40.800 0.018 0.000 1.034 251 D HN 0.585 nan 8.370 nan 0.000 0.511 252 E N 1.605 121.825 120.200 0.033 0.000 2.456 252 E HA 0.251 4.601 4.350 0.000 0.000 0.278 252 E C -1.197 175.438 176.600 0.058 0.000 1.034 252 E CA -0.839 55.587 56.400 0.043 0.000 0.846 252 E CB 1.268 30.994 29.700 0.043 0.000 1.460 252 E HN 0.000 nan 8.360 nan 0.000 0.463 253 Q N 0.421 120.267 119.800 0.077 0.000 2.331 253 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 253 Q C -0.755 175.325 176.000 0.133 0.000 0.957 253 Q CA -0.443 55.429 55.803 0.116 0.000 0.923 253 Q CB 1.585 30.404 28.738 0.134 0.000 1.212 253 Q HN 0.550 nan 8.270 nan 0.000 0.443 254 A N 2.601 125.492 122.820 0.120 0.000 2.306 254 A HA 0.393 4.713 4.320 0.000 0.000 0.314 254 A C -0.265 177.341 177.584 0.036 0.000 1.164 254 A CA -0.562 51.522 52.037 0.078 0.000 0.822 254 A CB 0.750 19.778 19.000 0.048 0.000 1.130 254 A HN 0.708 nan 8.150 nan 0.000 0.496 255 E N 2.708 122.867 120.200 -0.069 0.000 2.081 255 E HA 0.358 4.708 4.350 0.000 0.000 0.276 255 E C -0.983 175.492 176.600 -0.208 0.000 0.950 255 E CA -0.553 55.619 56.400 -0.381 0.000 0.776 255 E CB 0.415 29.871 29.700 -0.407 0.000 1.094 255 E HN 0.491 nan 8.360 nan 0.000 0.402 256 I N 6.224 126.703 120.570 -0.153 0.000 2.312 256 I HA 0.189 4.359 4.170 0.000 0.000 0.291 256 I C 0.060 176.226 176.117 0.082 0.000 1.031 256 I CA -0.674 60.638 61.300 0.020 0.000 1.293 256 I CB 0.451 38.504 38.000 0.088 0.000 1.403 256 I HN 0.513 nan 8.210 nan 0.000 0.484 257 I N 7.744 128.364 120.570 0.083 0.000 2.315 257 I HA 0.309 4.479 4.170 0.000 0.000 0.291 257 I C 0.142 176.358 176.117 0.165 0.000 1.006 257 I CA -0.655 60.710 61.300 0.108 0.000 1.265 257 I CB 1.440 39.491 38.000 0.085 0.000 1.387 257 I HN 0.077 nan 8.210 nan 0.000 0.475 258 V N 6.496 126.524 119.914 0.189 0.000 2.378 258 V HA 0.290 4.410 4.120 0.000 0.000 0.288 258 V C 0.229 176.317 176.094 -0.009 0.000 1.016 258 V CA -0.799 61.525 62.300 0.041 0.000 0.840 258 V CB 1.596 33.435 31.823 0.027 0.000 0.994 258 V HN 0.624 nan 8.190 nan 0.000 0.431 259 E N 4.505 124.678 120.200 -0.045 0.000 1.963 259 E HA 0.320 4.670 4.350 0.000 0.000 0.274 259 E C -1.129 175.476 176.600 0.009 0.000 1.061 259 E CA -0.209 56.221 56.400 0.049 0.000 0.847 259 E CB 0.630 30.394 29.700 0.106 0.000 1.083 259 E HN 0.600 nan 8.360 nan 0.000 0.402 260 Y N 1.836 122.257 120.300 0.202 0.000 2.295 260 Y HA 0.386 4.936 4.550 0.000 0.000 0.331 260 Y C 0.634 176.645 175.900 0.185 0.000 1.311 260 Y CA -0.218 58.005 58.100 0.207 0.000 1.430 260 Y CB 0.904 39.539 38.460 0.293 0.000 1.339 260 Y HN 0.286 nan 8.280 nan 0.000 0.552 261 M N 0.374 120.168 119.600 0.322 0.000 2.413 261 M HA 0.619 5.099 4.480 0.000 0.000 0.287 261 M C -0.576 175.444 176.300 -0.466 0.000 1.186 261 M CA -0.516 54.756 55.300 -0.046 0.000 0.927 261 M CB 2.963 35.653 32.600 0.150 0.000 1.715 261 M HN 0.799 nan 8.290 nan 0.000 0.478 262 G N 0.601 108.637 108.800 -1.272 0.000 2.325 262 G HA2 0.410 4.370 3.960 0.000 0.000 0.297 262 G HA3 0.410 4.370 3.960 0.000 0.000 0.297 262 G C -1.934 172.378 174.900 -0.980 0.000 1.448 262 G CA -0.865 43.346 45.100 -1.481 0.000 0.838 262 G HN 0.524 nan 8.290 nan 0.000 0.579 263 V N 0.961 120.577 119.914 -0.498 0.000 2.446 263 V HA 0.237 4.357 4.120 0.000 0.000 0.276 263 V C 0.425 176.495 176.094 -0.040 0.000 1.030 263 V CA -0.031 62.221 62.300 -0.080 0.000 1.033 263 V CB 0.599 32.459 31.823 0.060 0.000 0.993 263 V HN 0.667 nan 8.190 nan 0.000 0.477 264 W N 5.376 126.636 121.300 -0.067 0.000 2.257 264 W HA 0.283 4.943 4.660 0.000 0.000 0.337 264 W C 0.667 177.208 176.519 0.036 0.000 1.321 264 W CA 0.730 58.084 57.345 0.016 0.000 1.267 264 W CB 0.656 30.127 29.460 0.019 0.000 1.187 264 W HN 0.595 nan 8.180 nan 0.000 0.565 265 S N 5.234 120.467 115.700 -0.778 0.000 2.538 265 S HA 0.306 4.776 4.470 0.000 0.000 0.288 265 S C 0.766 174.592 174.600 -1.291 0.000 1.108 265 S CA -0.845 56.919 58.200 -0.727 0.000 0.971 265 S CB 1.384 64.403 63.200 -0.301 0.000 1.041 265 S HN 0.721 nan 8.310 nan 0.000 0.483 266 R N 2.536 122.436 120.500 -1.000 0.000 2.200 266 R HA 0.074 4.414 4.340 0.000 0.000 0.234 266 R C 0.259 176.328 176.300 -0.384 0.000 1.127 266 R CA 1.427 57.103 56.100 -0.707 0.000 0.989 266 R CB -0.025 30.157 30.300 -0.197 0.000 0.869 266 R HN 0.618 nan 8.270 nan 0.000 0.459 267 N N -0.558 117.954 118.700 -0.313 0.000 2.416 267 N HA 0.130 4.870 4.740 0.000 0.000 0.267 267 N C -0.242 175.177 175.510 -0.152 0.000 1.294 267 N CA 0.097 53.040 53.050 -0.177 0.000 0.891 267 N CB 1.726 40.151 38.487 -0.105 0.000 1.238 267 N HN 0.137 nan 8.380 nan 0.000 0.508 268 G N -0.032 108.640 108.800 -0.214 0.000 2.938 268 G HA2 0.436 4.396 3.960 0.000 0.000 0.258 268 G HA3 0.436 4.396 3.960 0.000 0.000 0.258 268 G C -0.321 174.539 174.900 -0.066 0.000 1.356 268 G CA -0.514 44.537 45.100 -0.082 0.000 1.052 268 G HN 0.028 nan 8.290 nan 0.000 0.550 269 F N 0.000 119.802 119.950 -0.246 0.000 2.286 269 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 269 F CA 0.000 57.764 58.000 -0.394 0.000 1.383 269 F CB 0.000 38.423 39.000 -0.961 0.000 1.145 269 F HN 0.000 nan 8.300 nan 0.000 0.574