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 3if1_1_C DATA FIRST_RESID 2 DATA SEQUENCE IQLTQSPLSL PVSLGDQASI ScRSSSNGNT YLHWYLQKPG QSPKLLIYKV DATA SEQUENCE SNRFSGVPDR FSGSGSGTDF TLKISSVEAE DLGVYFcSQS THVPXTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.098 176.117 -0.031 0.000 1.063 2 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 2 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 3 Q N 6.402 126.194 119.800 -0.013 0.000 2.235 3 Q HA 0.706 5.045 4.340 -0.002 0.000 0.250 3 Q C -1.381 174.627 176.000 0.013 0.000 0.909 3 Q CA -0.178 55.629 55.803 0.007 0.000 0.910 3 Q CB 1.846 30.594 28.738 0.016 0.000 1.223 3 Q HN 0.565 nan 8.270 nan 0.000 0.432 4 L N 1.396 122.631 121.223 0.021 0.000 2.313 4 L HA 0.542 4.880 4.340 -0.002 0.000 0.283 4 L C -0.341 176.564 176.870 0.059 0.000 1.013 4 L CA -0.396 54.461 54.840 0.027 0.000 0.816 4 L CB 1.971 44.018 42.059 -0.019 0.000 1.236 4 L HN 0.523 nan 8.230 nan 0.000 0.419 5 T N 2.381 116.978 114.554 0.072 0.000 2.794 5 T HA 0.479 4.827 4.350 -0.002 0.000 0.280 5 T C -0.387 174.378 174.700 0.109 0.000 0.987 5 T CA -0.637 61.514 62.100 0.085 0.000 0.993 5 T CB 1.213 70.125 68.868 0.073 0.000 0.939 5 T HN 0.455 nan 8.240 nan 0.000 0.449 6 Q N 1.552 121.424 119.800 0.120 0.000 2.309 6 Q HA 0.689 5.028 4.340 -0.002 0.000 0.264 6 Q C -0.867 175.207 176.000 0.122 0.000 1.008 6 Q CA -0.721 55.172 55.803 0.150 0.000 0.853 6 Q CB 1.983 30.825 28.738 0.173 0.000 1.314 6 Q HN 0.580 nan 8.270 nan 0.000 0.448 7 S N 2.431 118.209 115.700 0.129 0.000 2.540 7 S HA 0.581 5.049 4.470 -0.002 0.000 0.275 7 S C -2.575 172.077 174.600 0.086 0.000 1.123 7 S CA -0.980 57.275 58.200 0.091 0.000 0.907 7 S CB 2.037 65.282 63.200 0.075 0.000 1.081 7 S HN 0.460 nan 8.310 nan 0.000 0.476 8 P HA 0.342 nan 4.420 nan 0.000 0.279 8 P C 0.335 177.665 177.300 0.051 0.000 1.276 8 P CA -0.568 62.560 63.100 0.047 0.000 0.801 8 P CB 0.619 32.338 31.700 0.031 0.000 1.127 9 L N -0.646 120.601 121.223 0.040 0.000 2.056 9 L HA 0.019 4.358 4.340 -0.002 0.000 0.207 9 L C 1.551 178.440 176.870 0.032 0.000 1.078 9 L CA 1.848 56.709 54.840 0.036 0.000 0.749 9 L CB -1.319 40.755 42.059 0.026 0.000 0.901 9 L HN 0.454 nan 8.230 nan 0.000 0.433 10 S N -1.384 114.334 115.700 0.029 0.000 2.599 10 S HA 0.681 5.150 4.470 -0.002 0.000 0.287 10 S C -1.518 173.104 174.600 0.036 0.000 1.105 10 S CA -0.614 57.607 58.200 0.035 0.000 0.899 10 S CB 1.409 64.624 63.200 0.024 0.000 1.100 10 S HN -0.023 nan 8.310 nan 0.000 0.482 11 L N 4.259 125.510 121.223 0.047 0.000 2.555 11 L HA 0.650 4.988 4.340 -0.002 0.000 0.264 11 L C -2.940 173.961 176.870 0.051 0.000 0.972 11 L CA -1.561 53.300 54.840 0.036 0.000 0.876 11 L CB 1.771 43.838 42.059 0.014 0.000 1.216 11 L HN 0.405 nan 8.230 nan 0.000 0.415 12 P HA 0.525 nan 4.420 nan 0.000 0.290 12 P C -1.417 175.912 177.300 0.049 0.000 1.276 12 P CA -0.361 62.784 63.100 0.075 0.000 0.808 12 P CB 1.915 33.664 31.700 0.082 0.000 0.966 13 V N 2.341 122.285 119.914 0.050 0.000 3.048 13 V HA 0.420 4.538 4.120 -0.002 0.000 0.303 13 V C -0.823 175.281 176.094 0.016 0.000 1.214 13 V CA -0.462 61.849 62.300 0.019 0.000 0.984 13 V CB 2.483 34.302 31.823 -0.007 0.000 1.054 13 V HN 0.464 nan 8.190 nan 0.000 0.430 14 S N 5.339 121.040 115.700 0.001 0.000 2.586 14 S HA 0.629 5.097 4.470 -0.002 0.000 0.274 14 S C -0.211 174.375 174.600 -0.022 0.000 1.281 14 S CA -0.524 57.671 58.200 -0.010 0.000 1.035 14 S CB 1.160 64.354 63.200 -0.009 0.000 0.962 14 S HN 0.676 nan 8.310 nan 0.000 0.512 15 L N 2.016 123.222 121.223 -0.028 0.000 2.514 15 L HA 0.222 4.560 4.340 -0.002 0.000 0.280 15 L C 1.660 178.509 176.870 -0.034 0.000 1.223 15 L CA 0.683 55.504 54.840 -0.032 0.000 0.864 15 L CB -0.405 41.635 42.059 -0.032 0.000 1.118 15 L HN 1.074 nan 8.230 nan 0.000 0.494 16 G N 1.455 110.230 108.800 -0.042 0.000 2.304 16 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.252 16 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.252 16 G C 0.122 174.991 174.900 -0.051 0.000 1.014 16 G CA 0.138 45.211 45.100 -0.044 0.000 0.619 16 G HN 0.634 nan 8.290 nan 0.000 0.525 17 D N 0.354 120.724 120.400 -0.050 0.000 2.383 17 D HA 0.526 5.165 4.640 -0.002 0.000 0.248 17 D C 0.639 176.894 176.300 -0.075 0.000 1.170 17 D CA 0.010 53.978 54.000 -0.053 0.000 0.977 17 D CB 0.633 41.410 40.800 -0.040 0.000 1.120 17 D HN 0.544 nan 8.370 nan 0.000 0.481 18 Q N -0.124 119.630 119.800 -0.078 0.000 2.222 18 Q HA 0.624 4.963 4.340 -0.002 0.000 0.252 18 Q C -1.575 174.363 176.000 -0.103 0.000 0.926 18 Q CA -0.800 54.941 55.803 -0.103 0.000 0.899 18 Q CB 1.269 29.950 28.738 -0.096 0.000 1.250 18 Q HN 0.466 nan 8.270 nan 0.000 0.441 19 A N 2.235 124.971 122.820 -0.140 0.000 2.413 19 A HA 0.734 5.052 4.320 -0.002 0.000 0.307 19 A C -1.224 176.257 177.584 -0.171 0.000 1.087 19 A CA -0.603 51.350 52.037 -0.140 0.000 0.750 19 A CB 2.291 21.198 19.000 -0.155 0.000 1.296 19 A HN 0.576 nan 8.150 nan 0.000 0.423 20 S N 0.755 116.368 115.700 -0.145 0.000 2.614 20 S HA 0.679 5.147 4.470 -0.002 0.000 0.288 20 S C -1.023 173.499 174.600 -0.131 0.000 1.137 20 S CA -0.439 57.671 58.200 -0.150 0.000 0.992 20 S CB 0.242 63.384 63.200 -0.098 0.000 1.026 20 S HN 0.533 nan 8.310 nan 0.000 0.486 21 I N 3.430 123.889 120.570 -0.186 0.000 2.603 21 I HA 0.574 4.743 4.170 -0.002 0.000 0.300 21 I C -0.083 176.048 176.117 0.022 0.000 1.017 21 I CA -0.753 60.488 61.300 -0.098 0.000 1.098 21 I CB 2.374 40.268 38.000 -0.176 0.000 1.279 21 I HN 0.665 nan 8.210 nan 0.000 0.437 22 S N 3.374 119.182 115.700 0.179 0.000 2.526 22 S HA 0.705 5.173 4.470 -0.002 0.000 0.293 22 S C -0.791 174.043 174.600 0.389 0.000 1.092 22 S CA -0.771 57.600 58.200 0.285 0.000 0.980 22 S CB 1.758 65.055 63.200 0.163 0.000 1.048 22 S HN 0.883 nan 8.310 nan 0.000 0.483 23 c N 2.856 121.728 118.600 0.454 0.000 2.482 23 c HA 0.880 5.448 4.570 -0.002 0.000 0.317 23 c C -0.818 173.423 174.090 0.252 0.000 1.197 23 c CA -0.496 55.998 56.329 0.275 0.000 1.432 23 c CB 0.873 43.432 42.510 0.082 0.000 2.062 23 c HN 1.066 nan 8.230 nan 0.000 0.471 24 R N 2.827 123.431 120.500 0.174 0.000 2.494 24 R HA 0.714 5.053 4.340 -0.002 0.000 0.305 24 R C 0.035 176.412 176.300 0.129 0.000 0.959 24 R CA 0.180 56.379 56.100 0.164 0.000 0.864 24 R CB 2.028 32.394 30.300 0.111 0.000 1.159 24 R HN 1.012 nan 8.270 nan 0.000 0.446 25 S N 0.662 116.455 115.700 0.155 0.000 2.617 25 S HA 0.211 4.680 4.470 -0.002 0.000 0.283 25 S C 0.800 175.441 174.600 0.069 0.000 1.189 25 S CA -0.383 57.876 58.200 0.099 0.000 1.036 25 S CB 1.767 65.041 63.200 0.123 0.000 1.014 25 S HN 0.645 nan 8.310 nan 0.000 0.522 26 S N 0.636 116.357 115.700 0.035 0.000 2.489 26 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 26 S C 1.227 175.834 174.600 0.011 0.000 0.995 26 S CA 0.616 58.827 58.200 0.018 0.000 0.934 26 S CB -0.549 62.653 63.200 0.002 0.000 0.771 26 S HN 1.119 nan 8.310 nan 0.000 0.522 27 S N 0.822 116.562 115.700 0.066 0.000 2.560 27 S HA 0.092 4.561 4.470 -0.002 0.000 0.281 27 S C 0.901 175.531 174.600 0.050 0.000 1.075 27 S CA 0.089 58.318 58.200 0.049 0.000 1.295 27 S CB -0.765 62.453 63.200 0.031 0.000 1.156 27 S HN 0.554 nan 8.310 nan 0.000 0.627 28 N N 1.937 120.679 118.700 0.070 0.000 2.398 28 N HA 0.372 5.110 4.740 -0.002 0.000 0.188 28 N C 1.348 176.889 175.510 0.052 0.000 1.122 28 N CA 0.919 54.010 53.050 0.067 0.000 0.866 28 N CB -0.019 38.526 38.487 0.095 0.000 0.970 28 N HN 0.728 nan 8.380 nan 0.000 0.462 29 G N -0.722 108.104 108.800 0.043 0.000 2.258 29 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.233 29 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.233 29 G C -0.234 174.656 174.900 -0.016 0.000 1.006 29 G CA -0.113 44.998 45.100 0.018 0.000 0.620 29 G HN 0.456 nan 8.290 nan 0.000 0.511 30 N N 0.932 119.599 118.700 -0.055 0.000 2.515 30 N HA 0.539 5.277 4.740 -0.002 0.000 0.279 30 N C -0.561 174.770 175.510 -0.297 0.000 1.164 30 N CA 0.431 53.340 53.050 -0.234 0.000 0.982 30 N CB 1.194 39.424 38.487 -0.429 0.000 1.170 30 N HN 0.139 nan 8.380 nan 0.000 0.474 31 T N 2.080 116.441 114.554 -0.322 0.000 2.809 31 T HA 0.270 4.618 4.350 -0.002 0.000 0.296 31 T C -0.464 174.076 174.700 -0.267 0.000 1.015 31 T CA -0.339 61.661 62.100 -0.167 0.000 0.954 31 T CB -0.192 68.705 68.868 0.047 0.000 0.950 31 T HN 0.231 nan 8.240 nan 0.000 0.450 32 Y N 4.002 124.314 120.300 0.020 0.000 2.714 32 Y HA 0.398 4.947 4.550 -0.002 0.000 0.333 32 Y C 0.223 176.105 175.900 -0.030 0.000 1.220 32 Y CA -0.923 57.210 58.100 0.055 0.000 1.513 32 Y CB 0.223 38.714 38.460 0.052 0.000 1.435 32 Y HN 0.313 nan 8.280 nan 0.000 0.489 33 L N 4.664 125.918 121.223 0.052 0.000 2.356 33 L HA 0.526 4.865 4.340 -0.002 0.000 0.277 33 L C -1.048 175.867 176.870 0.075 0.000 0.996 33 L CA -0.416 54.317 54.840 -0.178 0.000 0.822 33 L CB 1.121 42.776 42.059 -0.674 0.000 1.256 33 L HN 0.590 nan 8.230 nan 0.000 0.413 34 H N 3.310 122.161 119.070 -0.364 0.000 2.569 34 H HA 0.343 4.898 4.556 -0.003 0.000 0.357 34 H C -1.546 173.467 175.328 -0.524 0.000 1.153 34 H CA -0.705 55.128 56.048 -0.358 0.000 1.193 34 H CB 1.896 31.425 29.762 -0.387 0.000 1.602 34 H HN 0.595 nan 8.280 nan 0.000 0.523 35 W N 1.836 123.035 121.300 -0.167 0.000 2.632 35 W HA 0.376 5.034 4.660 -0.003 0.000 0.328 35 W C -1.104 175.279 176.519 -0.228 0.000 1.044 35 W CA -0.523 56.794 57.345 -0.046 0.000 1.225 35 W CB 1.141 30.647 29.460 0.077 0.000 1.396 35 W HN 0.479 nan 8.180 nan 0.000 0.499 36 Y N 2.353 122.956 120.300 0.505 0.000 2.602 36 Y HA 0.681 5.230 4.550 -0.002 0.000 0.342 36 Y C -0.645 175.421 175.900 0.275 0.000 1.029 36 Y CA -1.507 56.796 58.100 0.339 0.000 1.080 36 Y CB 1.496 40.152 38.460 0.326 0.000 1.284 36 Y HN 0.140 nan 8.280 nan 0.000 0.485 37 L N 2.095 123.450 121.223 0.220 0.000 2.381 37 L HA 0.501 4.839 4.340 -0.002 0.000 0.274 37 L C -1.021 175.846 176.870 -0.004 0.000 0.988 37 L CA -0.752 54.005 54.840 -0.139 0.000 0.824 37 L CB 1.962 43.797 42.059 -0.374 0.000 1.263 37 L HN 0.750 nan 8.230 nan 0.000 0.410 38 Q N 4.577 124.380 119.800 0.004 0.000 2.425 38 Q HA 0.375 4.713 4.340 -0.002 0.000 0.254 38 Q C -0.877 175.118 176.000 -0.008 0.000 1.032 38 Q CA -0.545 55.295 55.803 0.062 0.000 0.798 38 Q CB 0.739 29.603 28.738 0.210 0.000 1.210 38 Q HN 0.632 nan 8.270 nan 0.000 0.491 39 K N 3.650 124.039 120.400 -0.019 0.000 2.258 39 K HA 0.238 4.556 4.320 -0.002 0.000 0.264 39 K C -2.365 174.243 176.600 0.014 0.000 1.007 39 K CA -1.637 54.644 56.287 -0.010 0.000 0.941 39 K CB 0.098 32.596 32.500 -0.003 0.000 0.966 39 K HN 0.427 nan 8.250 nan 0.000 0.480 40 P HA -0.051 nan 4.420 nan 0.000 0.264 40 P C 0.430 177.745 177.300 0.025 0.000 1.193 40 P CA 0.792 63.910 63.100 0.031 0.000 0.763 40 P CB 0.416 32.135 31.700 0.031 0.000 0.810 41 G N 1.697 110.514 108.800 0.028 0.000 2.148 41 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.254 41 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.254 41 G C -0.062 174.844 174.900 0.011 0.000 0.981 41 G CA -0.145 44.967 45.100 0.020 0.000 0.670 41 G HN 0.588 nan 8.290 nan 0.000 0.528 42 Q N -0.416 119.391 119.800 0.012 0.000 2.528 42 Q HA 0.661 5.000 4.340 -0.002 0.000 0.289 42 Q C 0.241 176.240 176.000 -0.001 0.000 1.091 42 Q CA -0.330 55.476 55.803 0.005 0.000 0.797 42 Q CB 1.849 30.591 28.738 0.008 0.000 1.466 42 Q HN 0.544 nan 8.270 nan 0.000 0.436 43 S N 0.042 115.735 115.700 -0.012 0.000 2.645 43 S HA 0.500 4.969 4.470 -0.002 0.000 0.266 43 S C -2.395 172.196 174.600 -0.015 0.000 1.258 43 S CA -1.106 57.074 58.200 -0.033 0.000 0.990 43 S CB 0.180 63.352 63.200 -0.046 0.000 0.967 43 S HN 0.263 nan 8.310 nan 0.000 0.556 44 P HA 0.198 nan 4.420 nan 0.000 0.269 44 P C -0.810 176.535 177.300 0.075 0.000 1.217 44 P CA -0.181 62.928 63.100 0.015 0.000 0.783 44 P CB 0.289 31.897 31.700 -0.155 0.000 0.898 45 K N 2.477 122.980 120.400 0.171 0.000 2.541 45 K HA 0.328 4.647 4.320 -0.002 0.000 0.250 45 K C -1.159 175.560 176.600 0.200 0.000 0.950 45 K CA -0.966 55.405 56.287 0.140 0.000 0.805 45 K CB 1.000 33.538 32.500 0.063 0.000 1.166 45 K HN 0.217 nan 8.250 nan 0.000 0.430 46 L N 5.705 126.997 121.223 0.115 0.000 2.559 46 L HA 0.049 4.387 4.340 -0.002 0.000 0.274 46 L C 0.128 176.967 176.870 -0.051 0.000 1.205 46 L CA 0.651 55.439 54.840 -0.086 0.000 0.907 46 L CB 0.217 42.048 42.059 -0.380 0.000 1.153 46 L HN 0.908 nan 8.230 nan 0.000 0.490 47 L N 5.251 126.448 121.223 -0.044 0.000 2.347 47 L HA 0.329 4.667 4.340 -0.002 0.000 0.196 47 L C 0.233 177.170 176.870 0.111 0.000 1.072 47 L CA 0.237 55.086 54.840 0.015 0.000 0.817 47 L CB 0.156 42.215 42.059 -0.000 0.000 1.029 47 L HN 0.475 nan 8.230 nan 0.000 0.478 48 I N -0.717 119.918 120.570 0.109 0.000 2.607 48 I HA 0.238 4.407 4.170 -0.002 0.000 0.290 48 I C -1.290 174.864 176.117 0.062 0.000 1.129 48 I CA -0.811 60.578 61.300 0.149 0.000 1.042 48 I CB 2.280 40.419 38.000 0.232 0.000 1.242 48 I HN -0.022 nan 8.210 nan 0.000 0.421 49 Y N 2.535 122.752 120.300 -0.138 0.000 2.598 49 Y HA 0.576 5.124 4.550 -0.002 0.000 0.340 49 Y C 0.139 175.963 175.900 -0.126 0.000 1.038 49 Y CA -1.541 56.356 58.100 -0.338 0.000 1.100 49 Y CB 1.060 39.214 38.460 -0.510 0.000 1.281 49 Y HN 0.468 nan 8.280 nan 0.000 0.488 50 K N 1.931 122.286 120.400 -0.075 0.000 3.156 50 K HA -0.253 4.065 4.320 -0.002 0.000 0.266 50 K C 0.179 176.707 176.600 -0.119 0.000 0.966 50 K CA 0.856 57.065 56.287 -0.130 0.000 0.719 50 K CB -1.376 31.000 32.500 -0.206 0.000 1.333 50 K HN 0.851 nan 8.250 nan 0.000 0.468 51 V N -3.415 116.476 119.914 -0.039 0.000 0.473 51 V HA -0.455 3.663 4.120 -0.002 0.000 0.092 51 V C 1.086 177.256 176.094 0.127 0.000 2.433 51 V CA 2.597 64.946 62.300 0.082 0.000 3.661 51 V CB -1.342 30.578 31.823 0.162 0.000 0.941 51 V HN 0.816 nan 8.190 nan 0.000 0.987 52 S N -1.648 114.056 115.700 0.006 0.000 2.893 52 S HA 0.276 4.744 4.470 -0.002 0.000 0.258 52 S C 0.030 174.575 174.600 -0.091 0.000 1.034 52 S CA -0.023 58.178 58.200 0.002 0.000 1.167 52 S CB 0.138 63.347 63.200 0.015 0.000 1.137 52 S HN 0.637 nan 8.310 nan 0.000 0.650 53 N N 3.064 121.611 118.700 -0.257 0.000 2.401 53 N HA 0.185 4.924 4.740 -0.002 0.000 0.255 53 N C -0.515 174.855 175.510 -0.232 0.000 1.110 53 N CA -0.040 52.764 53.050 -0.410 0.000 0.949 53 N CB 1.030 38.916 38.487 -1.002 0.000 1.110 53 N HN 0.401 nan 8.380 nan 0.000 0.490 54 R N 2.628 123.105 120.500 -0.037 0.000 2.316 54 R HA 0.100 4.439 4.340 -0.002 0.000 0.314 54 R C -0.111 176.314 176.300 0.209 0.000 1.069 54 R CA -0.394 55.763 56.100 0.095 0.000 0.959 54 R CB 0.218 30.564 30.300 0.077 0.000 0.987 54 R HN 0.329 nan 8.270 nan 0.000 0.446 55 F N 2.662 122.712 119.950 0.166 0.000 2.490 55 F HA 0.028 4.554 4.527 -0.003 0.000 0.336 55 F C 0.612 176.466 175.800 0.089 0.000 1.178 55 F CA 0.446 58.557 58.000 0.185 0.000 1.301 55 F CB 0.964 40.026 39.000 0.103 0.000 1.175 55 F HN 0.422 nan 8.300 nan 0.000 0.593 56 S N 2.539 117.638 115.700 -1.002 0.000 2.546 56 S HA 0.368 4.836 4.470 -0.002 0.000 0.290 56 S C 0.855 175.289 174.600 -0.276 0.000 1.262 56 S CA 0.863 58.692 58.200 -0.619 0.000 1.083 56 S CB -0.597 62.149 63.200 -0.757 0.000 0.859 56 S HN 1.457 nan 8.310 nan 0.000 0.495 57 G N 3.191 111.933 108.800 -0.097 0.000 2.254 57 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.225 57 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.225 57 G C 0.053 174.978 174.900 0.041 0.000 1.003 57 G CA -0.088 45.009 45.100 -0.004 0.000 0.622 57 G HN 0.965 nan 8.290 nan 0.000 0.507 58 V N 3.487 123.435 119.914 0.057 0.000 2.508 58 V HA 0.412 4.531 4.120 -0.002 0.000 0.281 58 V C -1.298 174.871 176.094 0.124 0.000 1.041 58 V CA -1.060 61.275 62.300 0.059 0.000 1.016 58 V CB 1.082 32.932 31.823 0.046 0.000 0.984 58 V HN 0.190 nan 8.190 nan 0.000 0.478 59 P HA 0.077 nan 4.420 nan 0.000 0.267 59 P C 0.154 177.605 177.300 0.253 0.000 1.200 59 P CA -0.198 63.045 63.100 0.239 0.000 0.772 59 P CB 0.417 32.310 31.700 0.322 0.000 0.855 60 D N 1.215 121.694 120.400 0.132 0.000 2.378 60 D HA -0.112 4.527 4.640 -0.002 0.000 0.227 60 D C 1.337 177.667 176.300 0.051 0.000 1.012 60 D CA 0.772 54.825 54.000 0.088 0.000 0.905 60 D CB -0.431 40.394 40.800 0.041 0.000 0.895 60 D HN 0.261 nan 8.370 nan 0.000 0.532 61 R N -0.702 119.813 120.500 0.025 0.000 2.115 61 R HA 0.054 4.392 4.340 -0.002 0.000 0.230 61 R C 0.055 176.199 176.300 -0.260 0.000 1.111 61 R CA 0.490 56.493 56.100 -0.161 0.000 0.976 61 R CB -0.159 29.965 30.300 -0.293 0.000 0.870 61 R HN 0.206 nan 8.270 nan 0.000 0.445 62 F N 0.665 120.602 119.950 -0.021 0.000 2.420 62 F HA 0.177 4.703 4.527 -0.002 0.000 0.352 62 F C 0.378 176.146 175.800 -0.053 0.000 1.108 62 F CA -0.468 57.505 58.000 -0.045 0.000 1.162 62 F CB 1.385 40.389 39.000 0.007 0.000 1.118 62 F HN -0.125 nan 8.300 nan 0.000 0.510 63 S N 1.249 116.975 115.700 0.043 0.000 2.540 63 S HA 0.856 5.325 4.470 -0.002 0.000 0.275 63 S C -0.546 174.028 174.600 -0.043 0.000 1.123 63 S CA -0.968 57.238 58.200 0.009 0.000 0.907 63 S CB 1.582 64.773 63.200 -0.015 0.000 1.081 63 S HN 0.878 nan 8.310 nan 0.000 0.476 64 G N 0.684 109.490 108.800 0.010 0.000 2.417 64 G HA2 0.766 4.724 3.960 -0.002 0.000 0.334 64 G HA3 0.766 4.724 3.960 -0.002 0.000 0.334 64 G C -0.541 174.421 174.900 0.103 0.000 1.150 64 G CA -0.535 44.602 45.100 0.062 0.000 0.923 64 G HN 1.594 nan 8.290 nan 0.000 0.485 65 S N -1.039 114.766 115.700 0.176 0.000 2.615 65 S HA 0.934 5.402 4.470 -0.002 0.000 0.269 65 S C -0.108 174.623 174.600 0.219 0.000 1.161 65 S CA 0.105 58.394 58.200 0.148 0.000 0.817 65 S CB 1.536 64.771 63.200 0.059 0.000 1.131 65 S HN 2.626 nan 8.310 nan 0.000 0.467 66 G N 0.029 108.881 108.800 0.086 0.000 2.384 66 G HA2 0.470 4.428 3.960 -0.002 0.000 0.668 66 G HA3 0.470 4.428 3.960 -0.002 0.000 0.668 66 G C -0.570 174.186 174.900 -0.239 0.000 1.280 66 G CA 0.251 45.280 45.100 -0.120 0.000 0.992 66 G HN 2.465 nan 8.290 nan 0.000 0.512 67 S N -1.798 113.520 115.700 -0.636 0.000 2.595 67 S HA 0.891 5.359 4.470 -0.002 0.000 0.270 67 S C 1.204 175.503 174.600 -0.501 0.000 1.145 67 S CA 0.716 58.673 58.200 -0.405 0.000 0.825 67 S CB 1.220 64.336 63.200 -0.140 0.000 1.107 67 S HN 3.055 nan 8.310 nan 0.000 0.461 68 G N 1.595 110.317 108.800 -0.130 0.000 3.729 68 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.327 68 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.327 68 G C 0.862 175.790 174.900 0.047 0.000 1.293 68 G CA 1.797 46.880 45.100 -0.029 0.000 1.011 68 G HN 2.361 nan 8.290 nan 0.000 0.673 69 T N -2.868 111.639 114.554 -0.077 0.000 3.144 69 T HA 0.437 4.785 4.350 -0.002 0.000 0.290 69 T C -0.205 174.491 174.700 -0.008 0.000 0.966 69 T CA 1.064 63.213 62.100 0.081 0.000 0.907 69 T CB 0.848 69.753 68.868 0.061 0.000 1.152 69 T HN 0.633 nan 8.240 nan 0.000 0.532 70 D N 0.411 120.567 120.400 -0.407 0.000 2.549 70 D HA 0.532 5.171 4.640 -0.002 0.000 0.251 70 D C -1.487 174.446 176.300 -0.613 0.000 1.153 70 D CA -0.348 53.475 54.000 -0.294 0.000 0.861 70 D CB 1.252 41.943 40.800 -0.182 0.000 1.207 70 D HN 0.179 nan 8.370 nan 0.000 0.543 71 F N 0.600 120.632 119.950 0.138 0.000 2.613 71 F HA 0.489 5.014 4.527 -0.002 0.000 0.314 71 F C 0.272 176.257 175.800 0.307 0.000 1.075 71 F CA -0.595 57.538 58.000 0.221 0.000 0.945 71 F CB 2.588 41.741 39.000 0.256 0.000 1.310 71 F HN -0.041 nan 8.300 nan 0.000 0.467 72 T N 2.657 117.486 114.554 0.457 0.000 2.971 72 T HA 0.495 4.843 4.350 -0.002 0.000 0.304 72 T C -1.830 172.830 174.700 -0.066 0.000 1.038 72 T CA -0.455 61.765 62.100 0.200 0.000 1.007 72 T CB 1.833 70.742 68.868 0.068 0.000 1.055 72 T HN 0.466 nan 8.240 nan 0.000 0.451 73 L N 3.314 124.228 121.223 -0.515 0.000 2.287 73 L HA 0.639 4.978 4.340 -0.002 0.000 0.287 73 L C -0.606 175.988 176.870 -0.458 0.000 1.022 73 L CA -0.181 54.172 54.840 -0.812 0.000 0.814 73 L CB 0.644 41.686 42.059 -1.696 0.000 1.217 73 L HN 0.472 nan 8.230 nan 0.000 0.420 74 K N 6.290 126.505 120.400 -0.309 0.000 2.244 74 K HA 0.603 4.922 4.320 -0.002 0.000 0.260 74 K C -1.219 175.219 176.600 -0.269 0.000 0.951 74 K CA -0.489 55.653 56.287 -0.242 0.000 0.826 74 K CB 1.785 34.188 32.500 -0.161 0.000 1.108 74 K HN 0.583 nan 8.250 nan 0.000 0.433 75 I N 2.657 123.040 120.570 -0.311 0.000 2.411 75 I HA 0.141 4.310 4.170 -0.002 0.000 0.284 75 I C 0.052 175.987 176.117 -0.302 0.000 1.012 75 I CA -0.610 60.440 61.300 -0.417 0.000 1.119 75 I CB 1.700 39.414 38.000 -0.476 0.000 1.261 75 I HN 0.563 nan 8.210 nan 0.000 0.448 76 S N 2.768 118.300 115.700 -0.279 0.000 2.654 76 S HA 0.449 4.917 4.470 -0.002 0.000 0.283 76 S C 0.331 174.819 174.600 -0.187 0.000 1.180 76 S CA -0.696 57.390 58.200 -0.189 0.000 1.021 76 S CB 1.510 64.626 63.200 -0.141 0.000 1.018 76 S HN 0.622 nan 8.310 nan 0.000 0.532 77 S N 0.039 115.663 115.700 -0.128 0.000 3.310 77 S HA -0.103 4.366 4.470 -0.002 0.000 0.381 77 S C 0.091 174.621 174.600 -0.117 0.000 0.908 77 S CA 0.162 58.301 58.200 -0.102 0.000 1.333 77 S CB -1.726 61.425 63.200 -0.083 0.000 0.931 77 S HN 0.789 nan 8.310 nan 0.000 0.570 78 V N 2.791 122.640 119.914 -0.108 0.000 2.485 78 V HA 0.056 4.175 4.120 -0.002 0.000 0.287 78 V C 1.028 177.095 176.094 -0.045 0.000 1.022 78 V CA 0.411 62.656 62.300 -0.091 0.000 1.067 78 V CB 0.519 32.302 31.823 -0.067 0.000 0.967 78 V HN 0.602 nan 8.190 nan 0.000 0.479 79 E N 3.089 123.277 120.200 -0.020 0.000 2.280 79 E HA 0.522 4.871 4.350 -0.002 0.000 0.264 79 E C 1.081 177.696 176.600 0.026 0.000 1.064 79 E CA -0.163 56.241 56.400 0.007 0.000 0.900 79 E CB 1.301 31.017 29.700 0.027 0.000 1.123 79 E HN 0.664 nan 8.360 nan 0.000 0.418 80 A N 1.795 124.623 122.820 0.014 0.000 1.972 80 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 80 A C 1.835 179.440 177.584 0.035 0.000 1.169 80 A CA 1.743 53.786 52.037 0.010 0.000 0.635 80 A CB -0.655 18.336 19.000 -0.015 0.000 0.810 80 A HN 0.778 nan 8.150 nan 0.000 0.446 81 E N -0.373 119.858 120.200 0.051 0.000 2.478 81 E HA -0.169 4.180 4.350 -0.002 0.000 0.198 81 E C 0.216 176.885 176.600 0.116 0.000 1.046 81 E CA 0.968 57.408 56.400 0.068 0.000 0.870 81 E CB -0.302 29.439 29.700 0.068 0.000 0.818 81 E HN 0.448 nan 8.360 nan 0.000 0.527 82 D N 1.506 122.000 120.400 0.157 0.000 2.312 82 D HA 0.009 4.647 4.640 -0.002 0.000 0.211 82 D C 0.940 177.397 176.300 0.260 0.000 0.964 82 D CA 0.316 54.482 54.000 0.277 0.000 0.877 82 D CB -0.190 40.769 40.800 0.264 0.000 0.924 82 D HN 0.312 nan 8.370 nan 0.000 0.515 83 L N -1.047 120.267 121.223 0.152 0.000 2.483 83 L HA 0.522 4.861 4.340 -0.002 0.000 0.275 83 L C 0.769 177.680 176.870 0.069 0.000 1.220 83 L CA 0.242 55.161 54.840 0.131 0.000 0.833 83 L CB 0.433 42.536 42.059 0.074 0.000 1.102 83 L HN 0.074 nan 8.230 nan 0.000 0.490 84 G N 0.803 109.641 108.800 0.063 0.000 2.320 84 G HA2 0.275 4.234 3.960 -0.002 0.000 0.274 84 G HA3 0.275 4.234 3.960 -0.002 0.000 0.274 84 G C -1.596 173.284 174.900 -0.033 0.000 1.324 84 G CA -0.466 44.624 45.100 -0.017 0.000 0.957 84 G HN 0.751 nan 8.290 nan 0.000 0.481 85 V N 0.890 120.740 119.914 -0.106 0.000 2.370 85 V HA 0.551 4.670 4.120 -0.002 0.000 0.279 85 V C -0.779 175.112 176.094 -0.339 0.000 1.029 85 V CA -0.528 61.658 62.300 -0.190 0.000 0.870 85 V CB 0.883 32.568 31.823 -0.231 0.000 0.984 85 V HN 0.551 nan 8.190 nan 0.000 0.451 86 Y N 4.581 124.769 120.300 -0.187 0.000 2.320 86 Y HA 0.605 5.153 4.550 -0.002 0.000 0.334 86 Y C -0.144 175.699 175.900 -0.094 0.000 1.055 86 Y CA -0.251 57.859 58.100 0.016 0.000 1.143 86 Y CB 1.159 39.714 38.460 0.159 0.000 1.193 86 Y HN 0.502 nan 8.280 nan 0.000 0.477 87 F N 2.215 122.489 119.950 0.539 0.000 2.532 87 F HA 0.580 5.106 4.527 -0.002 0.000 0.321 87 F C -0.063 175.975 175.800 0.398 0.000 1.089 87 F CA -1.062 57.203 58.000 0.441 0.000 0.926 87 F CB 1.268 40.488 39.000 0.366 0.000 1.168 87 F HN 0.526 nan 8.300 nan 0.000 0.459 88 c N 0.751 119.459 118.600 0.179 0.000 2.399 88 c HA 0.955 5.524 4.570 -0.002 0.000 0.348 88 c C -0.212 173.799 174.090 -0.131 0.000 1.183 88 c CA -0.773 55.293 56.329 -0.438 0.000 2.023 88 c CB 0.856 42.640 42.510 -1.210 0.000 2.361 88 c HN 0.955 nan 8.230 nan 0.000 0.521 89 S N 1.412 116.939 115.700 -0.288 0.000 2.537 89 S HA 0.711 5.180 4.470 -0.002 0.000 0.270 89 S C -1.430 172.867 174.600 -0.504 0.000 1.142 89 S CA -0.497 57.434 58.200 -0.449 0.000 0.870 89 S CB 1.654 64.409 63.200 -0.742 0.000 1.112 89 S HN 1.303 nan 8.310 nan 0.000 0.466 90 Q N 0.733 120.251 119.800 -0.470 0.000 2.337 90 Q HA 0.757 5.096 4.340 -0.002 0.000 0.266 90 Q C -0.250 175.543 176.000 -0.345 0.000 1.023 90 Q CA -0.489 55.101 55.803 -0.355 0.000 0.829 90 Q CB 1.781 30.391 28.738 -0.212 0.000 1.306 90 Q HN 0.840 nan 8.270 nan 0.000 0.449 91 S N 0.520 116.049 115.700 -0.284 0.000 2.843 91 S HA 0.164 4.632 4.470 -0.002 0.000 0.249 91 S C 0.300 174.802 174.600 -0.163 0.000 1.047 91 S CA -0.152 57.906 58.200 -0.237 0.000 1.042 91 S CB 0.146 63.167 63.200 -0.299 0.000 0.936 91 S HN 0.600 nan 8.310 nan 0.000 0.531 92 T N 1.925 116.466 114.554 -0.022 0.000 2.812 92 T HA 0.049 4.397 4.350 -0.002 0.000 0.264 92 T C 0.751 175.397 174.700 -0.091 0.000 1.042 92 T CA 1.181 63.306 62.100 0.042 0.000 1.140 92 T CB -0.181 68.803 68.868 0.194 0.000 0.870 92 T HN 0.590 nan 8.240 nan 0.000 0.445 93 H N -0.553 118.480 119.070 -0.061 0.000 3.330 93 H HA 0.423 4.977 4.556 -0.003 0.000 0.229 93 H C 0.029 175.305 175.328 -0.087 0.000 1.635 93 H CA -0.795 55.216 56.048 -0.061 0.000 1.676 93 H CB 0.341 30.081 29.762 -0.037 0.000 1.440 93 H HN -0.124 nan 8.280 nan 0.000 0.967 94 V N 3.767 123.743 119.914 0.102 0.000 2.557 94 V HA -0.048 4.071 4.120 -0.002 0.000 0.301 94 V C -1.793 174.288 176.094 -0.022 0.000 1.026 94 V CA -0.637 61.673 62.300 0.016 0.000 1.137 94 V CB 0.001 31.840 31.823 0.027 0.000 0.917 94 V HN 0.530 nan 8.190 nan 0.000 0.484 98 F N 0.530 120.435 119.950 -0.075 0.000 2.556 98 F HA 0.815 5.340 4.527 -0.002 0.000 0.327 98 F C 1.233 177.043 175.800 0.018 0.000 1.059 98 F CA -0.349 57.618 58.000 -0.054 0.000 0.953 98 F CB 1.716 40.632 39.000 -0.140 0.000 1.227 98 F HN 1.080 nan 8.300 nan 0.000 0.478 99 G N -0.281 108.684 108.800 0.274 0.000 2.562 99 G HA2 0.408 4.366 3.960 -0.002 0.000 0.275 99 G HA3 0.408 4.366 3.960 -0.002 0.000 0.275 99 G C 0.858 175.982 174.900 0.374 0.000 1.196 99 G CA -0.304 44.946 45.100 0.250 0.000 0.908 99 G HN 0.933 nan 8.290 nan 0.000 0.524 100 G N -1.338 107.622 108.800 0.267 0.000 2.848 100 G HA2 0.476 4.435 3.960 -0.002 0.000 0.208 100 G HA3 0.476 4.435 3.960 -0.002 0.000 0.208 100 G C 0.994 176.050 174.900 0.260 0.000 1.152 100 G CA 0.932 46.190 45.100 0.265 0.000 0.789 100 G HN 1.932 nan 8.290 nan 0.000 0.531 101 G N -1.646 107.243 108.800 0.149 0.000 2.712 101 G HA2 0.102 4.060 3.960 -0.002 0.000 0.686 101 G HA3 0.102 4.060 3.960 -0.002 0.000 0.686 101 G C -0.560 174.269 174.900 -0.119 0.000 1.321 101 G CA -0.336 44.550 45.100 -0.357 0.000 0.813 101 G HN 0.625 nan 8.290 nan 0.000 0.599 102 T N 1.462 115.957 114.554 -0.099 0.000 2.890 102 T HA 0.487 4.835 4.350 -0.002 0.000 0.295 102 T C 0.213 174.951 174.700 0.064 0.000 0.993 102 T CA -0.561 61.561 62.100 0.036 0.000 0.979 102 T CB 1.454 70.391 68.868 0.114 0.000 0.967 102 T HN 0.739 nan 8.240 nan 0.000 0.441 103 K N 4.456 124.885 120.400 0.049 0.000 2.316 103 K HA 0.399 4.718 4.320 -0.002 0.000 0.289 103 K C -0.450 176.226 176.600 0.126 0.000 1.070 103 K CA -0.553 55.782 56.287 0.080 0.000 0.928 103 K CB 0.478 33.012 32.500 0.056 0.000 1.039 103 K HN 0.538 nan 8.250 nan 0.000 0.480 104 L N 4.457 125.797 121.223 0.195 0.000 2.265 104 L HA 0.265 4.604 4.340 -0.002 0.000 0.288 104 L C -0.434 176.528 176.870 0.154 0.000 1.058 104 L CA -0.171 54.777 54.840 0.180 0.000 0.809 104 L CB 0.857 43.083 42.059 0.279 0.000 1.179 104 L HN 0.776 nan 8.230 nan 0.000 0.429 105 E N 5.462 125.744 120.200 0.136 0.000 2.195 105 E HA 0.349 4.698 4.350 -0.002 0.000 0.271 105 E C -1.104 175.579 176.600 0.137 0.000 0.923 105 E CA -0.928 55.571 56.400 0.166 0.000 0.790 105 E CB 1.514 31.343 29.700 0.214 0.000 1.155 105 E HN 0.484 nan 8.360 nan 0.000 0.402 106 I N 3.799 124.440 120.570 0.118 0.000 2.342 106 I HA 0.219 4.388 4.170 -0.002 0.000 0.291 106 I C 0.464 176.609 176.117 0.047 0.000 1.010 106 I CA -0.440 60.892 61.300 0.053 0.000 1.308 106 I CB 0.871 38.865 38.000 -0.010 0.000 1.400 106 I HN 0.477 nan 8.210 nan 0.000 0.488 107 K N 6.459 126.878 120.400 0.032 0.000 2.295 107 K HA 0.440 4.759 4.320 -0.002 0.000 0.270 107 K C 0.028 176.508 176.600 -0.199 0.000 1.011 107 K CA -0.334 55.963 56.287 0.016 0.000 0.953 107 K CB 1.074 33.608 32.500 0.058 0.000 0.956 107 K HN 0.659 nan 8.250 nan 0.000 0.477 108 R N -0.534 119.714 120.500 -0.419 0.000 2.762 108 R HA 0.410 4.749 4.340 -0.002 0.000 0.271 108 R C -0.371 175.786 176.300 -0.238 0.000 1.038 108 R CA -0.566 55.290 56.100 -0.407 0.000 0.906 108 R CB 0.233 30.209 30.300 -0.541 0.000 1.259 108 R HN 0.406 nan 8.270 nan 0.000 0.457 109 A N -0.097 122.653 122.820 -0.117 0.000 2.239 109 A HA 0.199 4.517 4.320 -0.002 0.000 0.209 109 A C -0.589 177.064 177.584 0.115 0.000 1.171 109 A CA 1.061 53.106 52.037 0.014 0.000 0.768 109 A CB -0.966 18.038 19.000 0.007 0.000 0.790 109 A HN 0.642 nan 8.150 nan 0.000 0.478 110 D N -2.810 117.728 120.400 0.230 0.000 9.781 110 D HA 0.058 4.697 4.640 -0.002 0.000 0.283 110 D C -0.582 175.880 176.300 0.271 0.000 2.757 110 D CA 1.399 55.605 54.000 0.343 0.000 2.589 110 D CB -1.050 39.888 40.800 0.230 0.000 1.049 110 D HN 0.929 nan 8.370 nan 0.000 0.767 111 A N 1.044 124.080 122.820 0.359 0.000 2.427 111 A HA 0.850 5.168 4.320 -0.002 0.000 0.298 111 A C -0.155 177.598 177.584 0.282 0.000 1.036 111 A CA 0.075 52.271 52.037 0.265 0.000 0.701 111 A CB 1.644 20.774 19.000 0.215 0.000 1.250 111 A HN 0.997 nan 8.150 nan 0.000 0.412 112 A N 3.954 126.890 122.820 0.194 0.000 2.425 112 A HA 0.671 4.990 4.320 -0.002 0.000 0.249 112 A C -2.207 175.429 177.584 0.087 0.000 1.084 112 A CA -1.176 50.939 52.037 0.130 0.000 0.781 112 A CB -0.365 18.698 19.000 0.106 0.000 1.019 112 A HN 0.589 nan 8.150 nan 0.000 0.490 113 P HA 0.147 nan 4.420 nan 0.000 0.276 113 P C -0.399 176.930 177.300 0.048 0.000 1.230 113 P CA 0.091 63.222 63.100 0.050 0.000 0.776 113 P CB 0.626 32.212 31.700 -0.191 0.000 0.888 114 T N 2.809 117.420 114.554 0.095 0.000 2.737 114 T HA 0.246 4.594 4.350 -0.002 0.000 0.296 114 T C 0.284 175.034 174.700 0.083 0.000 0.922 114 T CA -0.125 62.020 62.100 0.075 0.000 1.079 114 T CB 0.070 68.986 68.868 0.082 0.000 0.892 114 T HN 0.094 nan 8.240 nan 0.000 0.514 115 V N 3.846 123.786 119.914 0.044 0.000 2.472 115 V HA 0.599 4.718 4.120 -0.002 0.000 0.290 115 V C 0.099 176.218 176.094 0.042 0.000 1.037 115 V CA -0.637 61.684 62.300 0.035 0.000 0.908 115 V CB 1.855 33.656 31.823 -0.036 0.000 0.985 115 V HN 0.907 nan 8.190 nan 0.000 0.454 116 S N 4.641 120.394 115.700 0.088 0.000 2.547 116 S HA 0.677 5.145 4.470 -0.002 0.000 0.281 116 S C -0.726 173.830 174.600 -0.073 0.000 1.118 116 S CA -0.406 57.797 58.200 0.005 0.000 0.947 116 S CB 1.920 65.215 63.200 0.158 0.000 1.053 116 S HN 0.677 nan 8.310 nan 0.000 0.482 117 I N 2.649 123.038 120.570 -0.301 0.000 2.603 117 I HA 0.680 4.849 4.170 -0.002 0.000 0.300 117 I C -1.904 173.910 176.117 -0.505 0.000 1.017 117 I CA -1.161 60.051 61.300 -0.146 0.000 1.098 117 I CB 1.123 39.192 38.000 0.115 0.000 1.279 117 I HN 0.605 nan 8.210 nan 0.000 0.437 118 F N 6.509 126.529 119.950 0.117 0.000 2.539 118 F HA 0.517 5.043 4.527 -0.002 0.000 0.318 118 F C -2.360 173.380 175.800 -0.100 0.000 1.135 118 F CA -2.084 55.902 58.000 -0.024 0.000 0.915 118 F CB 1.447 40.441 39.000 -0.010 0.000 1.176 118 F HN 0.242 nan 8.300 nan 0.000 0.440 119 P HA 0.234 nan 4.420 nan 0.000 0.274 119 P C -2.600 174.582 177.300 -0.197 0.000 1.246 119 P CA -1.368 61.510 63.100 -0.369 0.000 0.795 119 P CB 0.011 31.266 31.700 -0.741 0.000 1.006 120 P HA -0.003 nan 4.420 nan 0.000 0.265 120 P C -0.023 177.165 177.300 -0.187 0.000 1.187 120 P CA 0.309 63.230 63.100 -0.297 0.000 0.766 120 P CB 0.008 31.394 31.700 -0.523 0.000 0.820 121 S N 1.124 116.745 115.700 -0.132 0.000 2.593 121 S HA 0.083 4.551 4.470 -0.002 0.000 0.269 121 S C 1.252 175.803 174.600 -0.082 0.000 1.334 121 S CA -0.189 57.958 58.200 -0.087 0.000 1.015 121 S CB 0.281 63.440 63.200 -0.070 0.000 0.912 121 S HN 0.362 nan 8.310 nan 0.000 0.541 122 S N 1.056 116.724 115.700 -0.053 0.000 2.370 122 S HA -0.175 4.293 4.470 -0.002 0.000 0.226 122 S C 1.784 176.359 174.600 -0.041 0.000 1.033 122 S CA 1.547 59.724 58.200 -0.038 0.000 1.011 122 S CB -0.690 62.496 63.200 -0.022 0.000 0.852 122 S HN 0.911 nan 8.310 nan 0.000 0.457 123 E N 1.844 122.018 120.200 -0.042 0.000 2.058 123 E HA -0.221 4.127 4.350 -0.002 0.000 0.194 123 E C 2.157 178.728 176.600 -0.049 0.000 0.997 123 E CA 1.723 58.099 56.400 -0.040 0.000 0.801 123 E CB -0.455 29.222 29.700 -0.038 0.000 0.746 123 E HN 0.629 nan 8.360 nan 0.000 0.450 124 Q N -0.306 119.454 119.800 -0.068 0.000 2.084 124 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 124 Q C 2.357 178.309 176.000 -0.081 0.000 0.978 124 Q CA 1.544 57.299 55.803 -0.081 0.000 0.844 124 Q CB -0.159 28.512 28.738 -0.110 0.000 0.898 124 Q HN 0.394 nan 8.270 nan 0.000 0.426 125 L N 0.570 121.740 121.223 -0.088 0.000 2.042 125 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 125 L C 1.977 178.827 176.870 -0.033 0.000 1.076 125 L CA 1.531 56.331 54.840 -0.067 0.000 0.749 125 L CB -0.710 41.317 42.059 -0.054 0.000 0.893 125 L HN 0.380 nan 8.230 nan 0.000 0.432 126 T N -3.588 110.948 114.554 -0.029 0.000 3.667 126 T HA 0.092 4.440 4.350 -0.002 0.000 0.240 126 T C 0.788 175.475 174.700 -0.021 0.000 0.919 126 T CA 0.382 62.471 62.100 -0.018 0.000 0.928 126 T CB -0.294 68.564 68.868 -0.016 0.000 1.151 126 T HN 0.402 nan 8.240 nan 0.000 0.644 127 S N -1.490 114.195 115.700 -0.025 0.000 2.857 127 S HA 0.441 4.910 4.470 -0.002 0.000 0.238 127 S C 1.397 175.983 174.600 -0.024 0.000 0.875 127 S CA 0.172 58.357 58.200 -0.024 0.000 1.368 127 S CB -0.423 62.758 63.200 -0.031 0.000 1.238 127 S HN 1.453 nan 8.310 nan 0.000 0.635 128 G N 0.189 108.977 108.800 -0.020 0.000 2.153 128 G HA2 0.019 3.978 3.960 -0.002 0.000 0.252 128 G HA3 0.019 3.978 3.960 -0.002 0.000 0.252 128 G C 0.507 175.393 174.900 -0.023 0.000 0.994 128 G CA 0.121 45.213 45.100 -0.013 0.000 0.698 128 G HN 1.512 nan 8.290 nan 0.000 0.521 129 G N -1.329 107.444 108.800 -0.045 0.000 2.537 129 G HA2 0.943 4.901 3.960 -0.002 0.000 0.308 129 G HA3 0.943 4.901 3.960 -0.002 0.000 0.308 129 G C -0.536 174.292 174.900 -0.120 0.000 1.237 129 G CA -0.122 44.937 45.100 -0.067 0.000 0.968 129 G HN 1.671 nan 8.290 nan 0.000 0.481 130 A N 0.310 123.038 122.820 -0.154 0.000 2.429 130 A HA 0.757 5.075 4.320 -0.002 0.000 0.289 130 A C -0.535 176.882 177.584 -0.278 0.000 1.043 130 A CA -0.464 51.396 52.037 -0.295 0.000 0.722 130 A CB 1.535 20.318 19.000 -0.362 0.000 1.243 130 A HN 0.810 nan 8.150 nan 0.000 0.415 131 S N 0.937 116.456 115.700 -0.303 0.000 2.561 131 S HA 0.610 5.079 4.470 -0.002 0.000 0.303 131 S C -0.391 174.041 174.600 -0.281 0.000 1.110 131 S CA -0.468 57.575 58.200 -0.262 0.000 1.034 131 S CB 1.567 64.655 63.200 -0.187 0.000 1.010 131 S HN 0.709 nan 8.310 nan 0.000 0.482 132 V N 3.643 123.366 119.914 -0.318 0.000 2.472 132 V HA 0.621 4.740 4.120 -0.002 0.000 0.290 132 V C -0.249 175.760 176.094 -0.142 0.000 1.037 132 V CA -0.600 61.570 62.300 -0.216 0.000 0.908 132 V CB 1.523 33.165 31.823 -0.302 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.454 133 V N 3.136 123.130 119.914 0.133 0.000 2.735 133 V HA 0.540 4.658 4.120 -0.002 0.000 0.310 133 V C -0.547 175.715 176.094 0.279 0.000 1.061 133 V CA -0.516 61.855 62.300 0.118 0.000 0.913 133 V CB 2.006 33.747 31.823 -0.136 0.000 1.005 133 V HN 1.026 nan 8.190 nan 0.000 0.428 134 c N 5.368 124.035 118.600 0.113 0.000 2.446 134 c HA 0.715 5.283 4.570 -0.002 0.000 0.329 134 c C -0.789 173.192 174.090 -0.181 0.000 1.166 134 c CA -0.718 55.615 56.329 0.007 0.000 1.341 134 c CB -0.220 42.224 42.510 -0.110 0.000 1.970 134 c HN 0.741 nan 8.230 nan 0.000 0.452 135 F N 5.634 125.708 119.950 0.206 0.000 2.404 135 F HA 0.662 5.187 4.527 -0.003 0.000 0.339 135 F C -0.012 175.840 175.800 0.087 0.000 1.105 135 F CA -0.703 57.384 58.000 0.144 0.000 1.087 135 F CB 1.275 40.389 39.000 0.189 0.000 1.143 135 F HN 0.263 nan 8.300 nan 0.000 0.491 136 L N 3.882 125.267 121.223 0.271 0.000 2.401 136 L HA 0.362 4.700 4.340 -0.002 0.000 0.263 136 L C -0.788 176.308 176.870 0.377 0.000 1.004 136 L CA -0.252 54.699 54.840 0.185 0.000 0.881 136 L CB 0.901 42.949 42.059 -0.017 0.000 1.219 136 L HN 0.535 nan 8.230 nan 0.000 0.441 137 N N 1.906 120.792 118.700 0.311 0.000 2.417 137 N HA 0.420 5.158 4.740 -0.002 0.000 0.300 137 N C -0.478 175.188 175.510 0.260 0.000 1.102 137 N CA -0.900 52.310 53.050 0.268 0.000 0.886 137 N CB 0.863 39.438 38.487 0.147 0.000 1.203 137 N HN 0.540 nan 8.380 nan 0.000 0.496 138 N N 0.526 119.307 118.700 0.134 0.000 2.708 138 N HA -0.203 4.535 4.740 -0.002 0.000 0.255 138 N C -1.464 174.138 175.510 0.153 0.000 1.046 138 N CA 0.229 53.321 53.050 0.070 0.000 0.715 138 N CB -1.239 37.287 38.487 0.066 0.000 0.895 138 N HN 0.365 nan 8.380 nan 0.000 0.545 139 F N -1.330 118.701 119.950 0.136 0.000 2.575 139 F HA 0.838 5.363 4.527 -0.003 0.000 0.330 139 F C -0.484 175.523 175.800 0.345 0.000 1.056 139 F CA -1.271 56.799 58.000 0.118 0.000 0.964 139 F CB 1.196 40.114 39.000 -0.136 0.000 1.258 139 F HN -0.006 nan 8.300 nan 0.000 0.484 140 Y N 1.927 122.504 120.300 0.461 0.000 2.480 140 Y HA 0.478 5.026 4.550 -0.003 0.000 0.329 140 Y C -2.914 173.307 175.900 0.535 0.000 1.127 140 Y CA -2.139 56.237 58.100 0.460 0.000 1.037 140 Y CB 2.480 41.100 38.460 0.268 0.000 1.320 140 Y HN 0.519 nan 8.280 nan 0.000 0.446 141 P HA 0.112 nan 4.420 nan 0.000 0.277 141 P C -0.430 176.840 177.300 -0.049 0.000 1.276 141 P CA -0.101 62.559 63.100 -0.733 0.000 0.788 141 P CB 1.012 32.384 31.700 -0.547 0.000 1.114 142 K N -0.702 119.495 120.400 -0.337 0.000 2.365 142 K HA -0.028 4.291 4.320 -0.002 0.000 0.199 142 K C -0.109 176.489 176.600 -0.004 0.000 1.045 142 K CA 0.751 56.793 56.287 -0.408 0.000 0.962 142 K CB -0.573 31.143 32.500 -1.307 0.000 0.759 142 K HN 0.169 nan 8.250 nan 0.000 0.469 143 D N 1.271 121.653 120.400 -0.030 0.000 2.382 143 D HA 0.207 4.845 4.640 -0.002 0.000 0.259 143 D C -0.958 175.423 176.300 0.135 0.000 1.224 143 D CA 0.492 54.496 54.000 0.007 0.000 0.894 143 D CB 0.559 41.319 40.800 -0.066 0.000 1.127 143 D HN 0.283 nan 8.370 nan 0.000 0.487 144 I N 2.611 123.261 120.570 0.134 0.000 2.827 144 I HA 0.320 4.488 4.170 -0.002 0.000 0.298 144 I C -1.634 174.526 176.117 0.071 0.000 1.235 144 I CA -0.860 60.491 61.300 0.086 0.000 1.021 144 I CB 1.741 39.658 38.000 -0.139 0.000 1.259 144 I HN 0.184 nan 8.210 nan 0.000 0.427 145 N N 5.772 124.482 118.700 0.017 0.000 2.407 145 N HA 0.478 5.216 4.740 -0.002 0.000 0.277 145 N C -1.254 174.233 175.510 -0.037 0.000 0.995 145 N CA -0.296 52.763 53.050 0.015 0.000 0.903 145 N CB 2.476 40.966 38.487 0.004 0.000 1.218 145 N HN 0.201 nan 8.380 nan 0.000 0.487 146 V N 2.474 122.368 119.914 -0.034 0.000 2.417 146 V HA 0.432 4.551 4.120 -0.002 0.000 0.291 146 V C 0.088 176.117 176.094 -0.109 0.000 1.024 146 V CA -0.651 61.575 62.300 -0.123 0.000 0.861 146 V CB 1.572 33.297 31.823 -0.164 0.000 0.985 146 V HN 0.417 nan 8.190 nan 0.000 0.436 147 K N 3.412 123.709 120.400 -0.170 0.000 2.259 147 K HA 0.489 4.808 4.320 -0.002 0.000 0.252 147 K C -1.530 174.947 176.600 -0.205 0.000 0.936 147 K CA -0.468 55.756 56.287 -0.104 0.000 0.810 147 K CB 2.294 34.758 32.500 -0.060 0.000 1.143 147 K HN 0.580 nan 8.250 nan 0.000 0.427 148 W N 2.386 123.674 121.300 -0.021 0.000 2.391 148 W HA 0.336 4.994 4.660 -0.002 0.000 0.311 148 W C -0.104 176.386 176.519 -0.048 0.000 1.087 148 W CA -0.496 56.837 57.345 -0.019 0.000 1.209 148 W CB 1.262 30.725 29.460 0.005 0.000 1.273 148 W HN 0.160 nan 8.180 nan 0.000 0.482 149 K N 4.712 125.219 120.400 0.178 0.000 2.413 149 K HA 0.500 4.818 4.320 -0.002 0.000 0.257 149 K C -0.912 175.645 176.600 -0.071 0.000 0.946 149 K CA -0.732 55.569 56.287 0.022 0.000 0.823 149 K CB 1.731 34.207 32.500 -0.040 0.000 1.109 149 K HN 0.363 nan 8.250 nan 0.000 0.427 150 I N 3.301 123.752 120.570 -0.199 0.000 2.328 150 I HA 0.087 4.255 4.170 -0.002 0.000 0.287 150 I C -0.416 175.422 176.117 -0.465 0.000 1.012 150 I CA -0.321 60.685 61.300 -0.489 0.000 1.195 150 I CB 1.227 38.872 38.000 -0.591 0.000 1.350 150 I HN 0.657 nan 8.210 nan 0.000 0.464 151 D N 5.580 125.731 120.400 -0.416 0.000 2.723 151 D HA -0.195 4.443 4.640 -0.002 0.000 0.236 151 D C 1.149 177.347 176.300 -0.170 0.000 1.138 151 D CA 1.621 55.474 54.000 -0.244 0.000 0.676 151 D CB -0.910 39.786 40.800 -0.173 0.000 1.069 151 D HN 1.118 nan 8.370 nan 0.000 0.430 152 G N -1.100 107.606 108.800 -0.157 0.000 2.234 152 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 152 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 152 G C 0.365 175.210 174.900 -0.093 0.000 0.987 152 G CA 0.684 45.721 45.100 -0.104 0.000 0.625 152 G HN 0.924 nan 8.290 nan 0.000 0.532 153 S N 0.466 116.094 115.700 -0.120 0.000 2.442 153 S HA 0.521 4.990 4.470 -0.002 0.000 0.297 153 S C 0.196 174.749 174.600 -0.078 0.000 1.131 153 S CA 0.081 58.224 58.200 -0.094 0.000 1.092 153 S CB 1.243 64.380 63.200 -0.105 0.000 0.998 153 S HN 0.501 nan 8.310 nan 0.000 0.478 154 E N 2.613 122.791 120.200 -0.037 0.000 2.413 154 E HA 0.125 4.474 4.350 -0.002 0.000 0.263 154 E C -0.343 176.262 176.600 0.009 0.000 1.015 154 E CA -0.146 56.254 56.400 -0.001 0.000 0.916 154 E CB 0.487 30.192 29.700 0.008 0.000 0.947 154 E HN 0.421 nan 8.360 nan 0.000 0.440 155 R N 2.105 122.638 120.500 0.056 0.000 2.476 155 R HA 0.124 4.462 4.340 -0.002 0.000 0.305 155 R C -0.035 176.318 176.300 0.088 0.000 0.965 155 R CA -0.132 55.999 56.100 0.051 0.000 0.867 155 R CB 0.968 31.289 30.300 0.035 0.000 1.176 155 R HN 0.648 nan 8.270 nan 0.000 0.447 156 Q N 1.659 121.494 119.800 0.059 0.000 2.316 156 Q HA 0.220 4.559 4.340 -0.002 0.000 0.235 156 Q C -0.417 175.612 176.000 0.048 0.000 0.863 156 Q CA -0.043 55.802 55.803 0.070 0.000 0.939 156 Q CB 0.560 29.335 28.738 0.062 0.000 1.108 156 Q HN 0.490 nan 8.270 nan 0.000 0.522 157 N N 1.166 119.882 118.700 0.026 0.000 2.497 157 N HA 0.308 5.046 4.740 -0.002 0.000 0.271 157 N C 0.259 175.764 175.510 -0.008 0.000 1.142 157 N CA 0.441 53.499 53.050 0.013 0.000 0.965 157 N CB 0.884 39.377 38.487 0.011 0.000 1.077 157 N HN 0.374 nan 8.380 nan 0.000 0.462 158 G N 0.596 109.388 108.800 -0.012 0.000 2.132 158 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.228 158 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.228 158 G C -0.243 174.616 174.900 -0.068 0.000 1.000 158 G CA -0.381 44.695 45.100 -0.040 0.000 0.693 158 G HN 0.432 nan 8.290 nan 0.000 0.515 159 V N 1.556 121.454 119.914 -0.026 0.000 2.427 159 V HA 0.612 4.731 4.120 -0.002 0.000 0.286 159 V C 0.597 176.701 176.094 0.016 0.000 1.034 159 V CA -0.761 61.534 62.300 -0.007 0.000 0.893 159 V CB 1.870 33.751 31.823 0.096 0.000 0.982 159 V HN 0.262 nan 8.190 nan 0.000 0.452 160 L N 5.236 126.460 121.223 0.000 0.000 2.316 160 L HA 0.516 4.854 4.340 -0.002 0.000 0.280 160 L C -0.284 176.568 176.870 -0.031 0.000 1.006 160 L CA -0.091 54.747 54.840 -0.003 0.000 0.836 160 L CB 1.504 43.553 42.059 -0.018 0.000 1.221 160 L HN 0.744 nan 8.230 nan 0.000 0.418 161 N N 1.723 120.380 118.700 -0.072 0.000 2.405 161 N HA 0.453 5.192 4.740 -0.002 0.000 0.299 161 N C -0.869 174.420 175.510 -0.367 0.000 1.075 161 N CA -0.263 52.604 53.050 -0.305 0.000 0.884 161 N CB 2.178 40.389 38.487 -0.459 0.000 1.194 161 N HN 0.352 nan 8.380 nan 0.000 0.491 162 S N 1.431 116.830 115.700 -0.502 0.000 2.575 162 S HA 0.452 4.920 4.470 -0.002 0.000 0.278 162 S C -1.745 172.699 174.600 -0.260 0.000 1.139 162 S CA -0.693 57.378 58.200 -0.215 0.000 0.954 162 S CB 0.729 63.920 63.200 -0.015 0.000 1.054 162 S HN 0.480 nan 8.310 nan 0.000 0.483 163 W N 2.923 124.302 121.300 0.133 0.000 2.627 163 W HA 0.375 5.034 4.660 -0.002 0.000 0.339 163 W C 0.464 177.064 176.519 0.135 0.000 1.058 163 W CA -0.799 56.638 57.345 0.153 0.000 1.223 163 W CB 1.667 31.211 29.460 0.140 0.000 1.389 163 W HN 0.745 nan 8.180 nan 0.000 0.541 164 T N -0.968 113.792 114.554 0.343 0.000 2.913 164 T HA 0.152 4.501 4.350 -0.002 0.000 0.287 164 T C 0.142 175.006 174.700 0.273 0.000 1.008 164 T CA -0.635 61.604 62.100 0.232 0.000 1.067 164 T CB 1.477 70.425 68.868 0.134 0.000 0.996 164 T HN 0.164 nan 8.240 nan 0.000 0.513 165 D N 0.914 121.426 120.400 0.185 0.000 2.352 165 D HA 0.055 4.693 4.640 -0.002 0.000 0.238 165 D C 0.452 176.791 176.300 0.065 0.000 1.286 165 D CA -0.084 54.019 54.000 0.171 0.000 0.923 165 D CB 0.354 41.215 40.800 0.103 0.000 1.146 165 D HN 0.737 nan 8.370 nan 0.000 0.471 166 Q N 0.844 120.620 119.800 -0.039 0.000 2.289 166 Q HA -0.020 4.319 4.340 -0.002 0.000 0.273 166 Q C -0.743 175.124 176.000 -0.222 0.000 1.029 166 Q CA -0.229 55.319 55.803 -0.424 0.000 0.896 166 Q CB 0.522 29.021 28.738 -0.398 0.000 1.182 166 Q HN 0.200 nan 8.270 nan 0.000 0.385 167 D N 2.059 122.312 120.400 -0.245 0.000 2.339 167 D HA 0.008 4.647 4.640 -0.002 0.000 0.256 167 D C 0.629 176.857 176.300 -0.121 0.000 1.214 167 D CA 0.092 54.011 54.000 -0.135 0.000 0.877 167 D CB 0.983 41.714 40.800 -0.114 0.000 1.111 167 D HN 0.585 nan 8.370 nan 0.000 0.478 168 S N 3.501 119.158 115.700 -0.073 0.000 2.469 168 S HA -0.161 4.307 4.470 -0.002 0.000 0.238 168 S C 1.539 176.109 174.600 -0.050 0.000 0.998 168 S CA 0.555 58.724 58.200 -0.052 0.000 0.957 168 S CB -0.109 63.080 63.200 -0.019 0.000 0.764 168 S HN 0.496 nan 8.310 nan 0.000 0.514 169 K N 1.720 122.089 120.400 -0.052 0.000 1.985 169 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 169 K C 1.296 177.864 176.600 -0.053 0.000 1.047 169 K CA 1.789 58.050 56.287 -0.043 0.000 0.932 169 K CB -0.247 32.230 32.500 -0.038 0.000 0.716 169 K HN 0.669 nan 8.250 nan 0.000 0.439 170 D N -2.332 118.025 120.400 -0.072 0.000 2.500 170 D HA 0.107 4.746 4.640 -0.002 0.000 0.217 170 D C -0.120 176.109 176.300 -0.120 0.000 1.159 170 D CA -0.132 53.821 54.000 -0.078 0.000 0.828 170 D CB 0.799 41.564 40.800 -0.058 0.000 1.039 170 D HN -0.081 nan 8.370 nan 0.000 0.512 171 S N -0.881 114.731 115.700 -0.148 0.000 3.361 171 S HA -0.182 4.286 4.470 -0.002 0.000 0.288 171 S C 0.650 175.096 174.600 -0.258 0.000 1.269 171 S CA 1.066 59.142 58.200 -0.207 0.000 0.976 171 S CB -2.431 60.640 63.200 -0.214 0.000 1.162 171 S HN 0.851 nan 8.310 nan 0.000 0.643 172 T N -1.340 113.078 114.554 -0.226 0.000 2.852 172 T HA 0.746 5.095 4.350 -0.002 0.000 0.281 172 T C -0.263 174.159 174.700 -0.464 0.000 0.993 172 T CA -0.488 61.503 62.100 -0.183 0.000 0.933 172 T CB 0.878 69.704 68.868 -0.071 0.000 1.187 172 T HN 0.195 nan 8.240 nan 0.000 0.559 173 Y N -1.105 119.005 120.300 -0.318 0.000 2.570 173 Y HA 0.656 5.204 4.550 -0.003 0.000 0.345 173 Y C 0.392 175.905 175.900 -0.644 0.000 1.014 173 Y CA -0.886 56.923 58.100 -0.485 0.000 1.063 173 Y CB 2.730 40.803 38.460 -0.644 0.000 1.272 173 Y HN 0.759 nan 8.280 nan 0.000 0.477 174 S N 2.317 117.967 115.700 -0.083 0.000 2.634 174 S HA 0.769 5.238 4.470 -0.002 0.000 0.296 174 S C -1.353 173.425 174.600 0.297 0.000 1.104 174 S CA -0.871 57.398 58.200 0.115 0.000 0.920 174 S CB 1.961 65.223 63.200 0.104 0.000 1.111 174 S HN 0.650 nan 8.310 nan 0.000 0.493 175 M N 1.799 121.610 119.600 0.351 0.000 2.413 175 M HA 0.527 5.006 4.480 -0.002 0.000 0.287 175 M C -1.773 174.601 176.300 0.123 0.000 1.186 175 M CA -0.261 55.123 55.300 0.140 0.000 0.927 175 M CB 2.044 34.698 32.600 0.091 0.000 1.715 175 M HN 0.614 nan 8.290 nan 0.000 0.478 176 S N 2.053 117.747 115.700 -0.010 0.000 2.532 176 S HA 0.713 5.181 4.470 -0.002 0.000 0.299 176 S C -1.498 173.032 174.600 -0.118 0.000 1.105 176 S CA -0.425 57.785 58.200 0.016 0.000 1.018 176 S CB 1.779 65.069 63.200 0.149 0.000 1.021 176 S HN 0.711 nan 8.310 nan 0.000 0.483 177 S N 3.339 118.998 115.700 -0.068 0.000 2.605 177 S HA 0.654 5.123 4.470 -0.002 0.000 0.308 177 S C -0.996 173.735 174.600 0.218 0.000 1.113 177 S CA -0.392 57.855 58.200 0.079 0.000 1.049 177 S CB 1.043 64.333 63.200 0.151 0.000 1.001 177 S HN 0.742 nan 8.310 nan 0.000 0.480 178 T N 5.387 119.993 114.554 0.087 0.000 2.786 178 T HA 0.416 4.765 4.350 -0.002 0.000 0.283 178 T C -0.801 173.769 174.700 -0.217 0.000 0.992 178 T CA -0.416 61.652 62.100 -0.053 0.000 0.954 178 T CB 0.968 69.782 68.868 -0.091 0.000 0.934 178 T HN 0.542 nan 8.240 nan 0.000 0.440 179 L N 4.255 125.132 121.223 -0.577 0.000 2.257 179 L HA 0.549 4.887 4.340 -0.002 0.000 0.290 179 L C -0.214 176.413 176.870 -0.405 0.000 1.044 179 L CA 0.260 54.678 54.840 -0.705 0.000 0.810 179 L CB 0.735 41.959 42.059 -1.392 0.000 1.193 179 L HN 0.542 nan 8.230 nan 0.000 0.425 180 T N 6.792 121.198 114.554 -0.246 0.000 2.779 180 T HA 0.681 5.029 4.350 -0.002 0.000 0.280 180 T C -0.310 174.325 174.700 -0.108 0.000 0.987 180 T CA -0.277 61.724 62.100 -0.166 0.000 0.966 180 T CB 0.734 69.531 68.868 -0.118 0.000 0.933 180 T HN 0.479 nan 8.240 nan 0.000 0.442 181 L N 1.923 123.098 121.223 -0.080 0.000 2.327 181 L HA 0.632 4.970 4.340 -0.002 0.000 0.258 181 L C 0.875 177.747 176.870 0.002 0.000 1.024 181 L CA -1.422 53.414 54.840 -0.005 0.000 0.825 181 L CB 1.873 43.979 42.059 0.079 0.000 1.386 181 L HN 0.614 nan 8.230 nan 0.000 0.417 182 T N -2.760 111.814 114.554 0.032 0.000 2.900 182 T HA 0.062 4.411 4.350 -0.002 0.000 0.307 182 T C 0.823 175.564 174.700 0.068 0.000 1.065 182 T CA -0.391 61.729 62.100 0.033 0.000 1.105 182 T CB 1.225 70.115 68.868 0.036 0.000 0.979 182 T HN 0.686 nan 8.240 nan 0.000 0.544 183 K N 0.925 121.354 120.400 0.050 0.000 2.063 183 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 183 K C 1.598 178.278 176.600 0.133 0.000 1.048 183 K CA 1.936 58.274 56.287 0.084 0.000 0.928 183 K CB -0.519 32.007 32.500 0.044 0.000 0.713 183 K HN 0.667 nan 8.250 nan 0.000 0.442 184 D N 0.024 120.474 120.400 0.084 0.000 2.144 184 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 184 D C 1.805 178.150 176.300 0.075 0.000 0.978 184 D CA 1.162 55.201 54.000 0.066 0.000 0.833 184 D CB -0.174 40.648 40.800 0.036 0.000 0.961 184 D HN 0.374 nan 8.370 nan 0.000 0.470 185 E N -0.029 120.235 120.200 0.106 0.000 2.072 185 E HA -0.205 4.143 4.350 -0.002 0.000 0.191 185 E C 2.048 178.787 176.600 0.232 0.000 0.985 185 E CA 0.859 57.343 56.400 0.141 0.000 0.801 185 E CB -0.572 29.217 29.700 0.149 0.000 0.750 185 E HN 0.375 nan 8.360 nan 0.000 0.452 186 Y N 1.432 121.816 120.300 0.140 0.000 2.207 186 Y HA -0.129 4.420 4.550 -0.002 0.000 0.287 186 Y C 1.508 177.535 175.900 0.211 0.000 1.156 186 Y CA 2.199 60.416 58.100 0.196 0.000 1.182 186 Y CB -0.017 38.467 38.460 0.040 0.000 0.979 186 Y HN 0.133 nan 8.280 nan 0.000 0.521 187 E N -0.350 119.877 120.200 0.044 0.000 2.502 187 E HA -0.031 4.317 4.350 -0.002 0.000 0.194 187 E C 1.760 178.302 176.600 -0.097 0.000 1.062 187 E CA -0.017 56.345 56.400 -0.064 0.000 0.867 187 E CB 0.032 29.756 29.700 0.040 0.000 0.888 187 E HN 0.489 nan 8.360 nan 0.000 0.510 188 R N 0.174 120.595 120.500 -0.131 0.000 2.297 188 R HA 0.083 4.422 4.340 -0.002 0.000 0.197 188 R C 0.387 176.337 176.300 -0.583 0.000 0.943 188 R CA 0.469 56.372 56.100 -0.327 0.000 1.038 188 R CB 0.355 30.429 30.300 -0.378 0.000 0.957 188 R HN 0.176 nan 8.270 nan 0.000 0.484 189 H N -1.153 117.873 119.070 -0.074 0.000 2.894 189 H HA 0.149 4.704 4.556 -0.003 0.000 0.368 189 H C -0.084 175.182 175.328 -0.104 0.000 1.181 189 H CA -0.600 55.362 56.048 -0.142 0.000 1.146 189 H CB 1.755 31.346 29.762 -0.284 0.000 1.839 189 H HN 0.042 nan 8.280 nan 0.000 0.557 190 N N -1.286 117.411 118.700 -0.005 0.000 2.067 190 N HA -0.014 4.725 4.740 -0.002 0.000 0.227 190 N C -0.650 174.864 175.510 0.006 0.000 1.348 190 N CA -0.170 52.913 53.050 0.054 0.000 0.879 190 N CB 0.950 39.459 38.487 0.036 0.000 1.109 190 N HN 0.204 nan 8.380 nan 0.000 0.501 191 S N 0.089 115.664 115.700 -0.208 0.000 2.438 191 S HA 0.427 4.896 4.470 -0.002 0.000 0.316 191 S C -1.712 172.562 174.600 -0.543 0.000 1.084 191 S CA -0.470 57.573 58.200 -0.263 0.000 1.107 191 S CB 0.128 63.214 63.200 -0.189 0.000 0.981 191 S HN 0.273 nan 8.310 nan 0.000 0.466 192 Y N 2.425 122.431 120.300 -0.490 0.000 2.361 192 Y HA 0.481 5.029 4.550 -0.002 0.000 0.337 192 Y C 0.402 176.120 175.900 -0.302 0.000 0.965 192 Y CA -0.630 57.204 58.100 -0.444 0.000 1.091 192 Y CB 2.529 40.556 38.460 -0.722 0.000 1.182 192 Y HN 0.488 nan 8.280 nan 0.000 0.450 193 T N 2.419 117.016 114.554 0.073 0.000 2.881 193 T HA 0.280 4.629 4.350 -0.002 0.000 0.290 193 T C -1.403 173.229 174.700 -0.113 0.000 1.000 193 T CA -0.560 61.532 62.100 -0.013 0.000 0.978 193 T CB 1.091 69.916 68.868 -0.070 0.000 0.997 193 T HN 0.734 nan 8.240 nan 0.000 0.443 194 c N 3.921 122.323 118.600 -0.330 0.000 2.264 194 c HA 0.632 5.201 4.570 -0.002 0.000 0.324 194 c C -0.006 173.837 174.090 -0.411 0.000 1.267 194 c CA -0.402 55.493 56.329 -0.724 0.000 1.618 194 c CB -0.748 41.269 42.510 -0.822 0.000 2.278 194 c HN 0.984 nan 8.230 nan 0.000 0.499 195 E N 4.092 124.059 120.200 -0.387 0.000 2.185 195 E HA 0.632 4.981 4.350 -0.002 0.000 0.261 195 E C -0.860 175.615 176.600 -0.209 0.000 0.879 195 E CA -0.233 56.030 56.400 -0.229 0.000 0.756 195 E CB 1.600 31.203 29.700 -0.161 0.000 1.152 195 E HN 0.893 nan 8.360 nan 0.000 0.416 196 A N 3.477 126.195 122.820 -0.170 0.000 2.318 196 A HA 0.520 4.838 4.320 -0.002 0.000 0.324 196 A C -0.421 177.111 177.584 -0.087 0.000 1.170 196 A CA -0.543 51.405 52.037 -0.150 0.000 0.810 196 A CB 1.515 20.399 19.000 -0.192 0.000 1.198 196 A HN 0.517 nan 8.150 nan 0.000 0.484 197 T N 2.433 116.952 114.554 -0.059 0.000 2.756 197 T HA 0.544 4.892 4.350 -0.002 0.000 0.290 197 T C -0.733 173.984 174.700 0.028 0.000 0.985 197 T CA 0.221 62.308 62.100 -0.020 0.000 0.955 197 T CB 0.180 69.032 68.868 -0.027 0.000 0.930 197 T HN 0.773 nan 8.240 nan 0.000 0.451 198 H N 0.953 119.974 119.070 -0.081 0.000 2.961 198 H HA 0.392 4.946 4.556 -0.002 0.000 0.371 198 H C 0.931 176.240 175.328 -0.033 0.000 1.190 198 H CA -0.853 55.149 56.048 -0.076 0.000 1.138 198 H CB 1.608 31.302 29.762 -0.114 0.000 1.816 198 H HN 0.424 nan 8.280 nan 0.000 0.551 199 K N 0.672 120.694 120.400 -0.631 0.000 2.160 199 K HA -0.150 4.168 4.320 -0.002 0.000 0.206 199 K C 1.057 177.575 176.600 -0.136 0.000 1.047 199 K CA 2.050 58.126 56.287 -0.350 0.000 0.930 199 K CB -0.158 32.107 32.500 -0.391 0.000 0.720 199 K HN 0.771 nan 8.250 nan 0.000 0.450 200 T N -2.378 112.176 114.554 -0.000 0.000 3.118 200 T HA 0.026 4.374 4.350 -0.002 0.000 0.260 200 T C 0.792 175.552 174.700 0.100 0.000 1.139 200 T CA 0.062 62.250 62.100 0.147 0.000 1.085 200 T CB 0.226 69.283 68.868 0.316 0.000 0.934 200 T HN 0.014 nan 8.240 nan 0.000 0.518 201 S N 0.544 116.288 115.700 0.073 0.000 2.526 201 S HA 0.477 4.945 4.470 -0.002 0.000 0.293 201 S C 1.223 175.831 174.600 0.015 0.000 1.092 201 S CA -0.184 58.042 58.200 0.043 0.000 0.980 201 S CB 1.823 65.048 63.200 0.042 0.000 1.048 201 S HN 0.422 nan 8.310 nan 0.000 0.483 202 T N 0.862 115.421 114.554 0.008 0.000 2.904 202 T HA 0.100 4.448 4.350 -0.002 0.000 0.267 202 T C 0.921 175.617 174.700 -0.006 0.000 1.059 202 T CA 0.968 63.068 62.100 -0.001 0.000 1.137 202 T CB -0.424 68.444 68.868 -0.000 0.000 0.879 202 T HN 0.701 nan 8.240 nan 0.000 0.467 203 S N 1.002 116.699 115.700 -0.005 0.000 2.689 203 S HA 0.692 5.160 4.470 -0.002 0.000 0.306 203 S C -3.227 171.365 174.600 -0.015 0.000 1.104 203 S CA -1.890 56.304 58.200 -0.011 0.000 0.973 203 S CB 1.318 64.511 63.200 -0.012 0.000 1.121 203 S HN 0.015 nan 8.310 nan 0.000 0.523 204 P HA 0.167 nan 4.420 nan 0.000 0.264 204 P C -0.833 176.444 177.300 -0.038 0.000 1.183 204 P CA 0.177 63.255 63.100 -0.036 0.000 0.763 204 P CB 0.037 31.709 31.700 -0.046 0.000 0.807 205 I N 3.141 123.683 120.570 -0.047 0.000 2.363 205 I HA 0.102 4.271 4.170 -0.002 0.000 0.292 205 I C 0.070 176.141 176.117 -0.077 0.000 1.075 205 I CA -0.285 60.983 61.300 -0.052 0.000 1.333 205 I CB 0.430 38.396 38.000 -0.056 0.000 1.415 205 I HN -0.010 nan 8.210 nan 0.000 0.502 206 V N 6.802 126.678 119.914 -0.063 0.000 2.483 206 V HA 0.450 4.569 4.120 -0.002 0.000 0.295 206 V C -0.087 175.969 176.094 -0.064 0.000 1.035 206 V CA -0.639 61.617 62.300 -0.074 0.000 0.896 206 V CB 1.842 33.630 31.823 -0.057 0.000 0.986 206 V HN 0.530 nan 8.190 nan 0.000 0.447 207 K N 2.303 122.655 120.400 -0.079 0.000 2.541 207 K HA 0.726 5.044 4.320 -0.002 0.000 0.250 207 K C -0.987 175.602 176.600 -0.019 0.000 0.950 207 K CA -0.016 56.243 56.287 -0.047 0.000 0.805 207 K CB 2.049 34.513 32.500 -0.061 0.000 1.166 207 K HN 0.781 nan 8.250 nan 0.000 0.430 208 S N 2.163 117.880 115.700 0.029 0.000 2.627 208 S HA 0.801 5.269 4.470 -0.002 0.000 0.283 208 S C -1.518 173.183 174.600 0.168 0.000 1.127 208 S CA -0.818 57.404 58.200 0.038 0.000 0.863 208 S CB 0.885 64.072 63.200 -0.021 0.000 1.121 208 S HN 0.458 nan 8.310 nan 0.000 0.479 209 F N -0.552 119.462 119.950 0.108 0.000 2.631 209 F HA 0.671 5.197 4.527 -0.002 0.000 0.308 209 F C -1.169 174.713 175.800 0.136 0.000 1.097 209 F CA -0.951 57.110 58.000 0.101 0.000 0.952 209 F CB 0.946 40.004 39.000 0.096 0.000 1.307 209 F HN 0.488 nan 8.300 nan 0.000 0.450 210 N N 1.647 120.531 118.700 0.308 0.000 2.362 210 N HA 0.465 5.203 4.740 -0.002 0.000 0.298 210 N C -1.192 174.505 175.510 0.313 0.000 1.048 210 N CA -1.106 52.069 53.050 0.209 0.000 0.858 210 N CB 1.723 40.275 38.487 0.108 0.000 1.218 210 N HN 0.460 nan 8.380 nan 0.000 0.488 211 R N 2.181 122.846 120.500 0.275 0.000 2.490 211 R HA 0.078 4.416 4.340 -0.002 0.000 0.280 211 R C 0.102 176.480 176.300 0.129 0.000 1.077 211 R CA -0.050 56.188 56.100 0.231 0.000 1.065 211 R CB 0.423 30.824 30.300 0.168 0.000 1.003 211 R HN 0.850 nan 8.270 nan 0.000 0.470 212 E N 0.000 120.265 120.200 0.108 0.000 2.725 212 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 212 E CA 0.000 56.442 56.400 0.071 0.000 0.976 212 E CB 0.000 29.730 29.700 0.051 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440