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 2dwe_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 2 I N 1.600 122.152 120.570 -0.031 0.000 2.517 2 I HA 0.115 4.285 4.170 0.000 0.000 0.285 2 I C -0.087 176.005 176.117 -0.042 0.000 1.106 2 I CA -0.409 60.870 61.300 -0.035 0.000 1.402 2 I CB 0.372 38.339 38.000 -0.055 0.000 1.399 2 I HN 0.236 nan 8.210 nan 0.000 0.535 3 L N 8.752 129.962 121.223 -0.021 0.000 2.292 3 L HA 0.420 4.760 4.340 0.000 0.000 0.284 3 L C -0.948 175.913 176.870 -0.015 0.000 1.065 3 L CA -0.120 54.712 54.840 -0.012 0.000 0.806 3 L CB 0.962 43.024 42.059 0.005 0.000 1.175 3 L HN 0.349 nan 8.230 nan 0.000 0.431 4 L N 4.966 126.179 121.223 -0.017 0.000 2.316 4 L HA 0.505 4.845 4.340 0.000 0.000 0.280 4 L C -0.148 176.733 176.870 0.018 0.000 1.006 4 L CA 0.066 54.892 54.840 -0.023 0.000 0.836 4 L CB 1.381 43.396 42.059 -0.073 0.000 1.221 4 L HN 0.667 nan 8.230 nan 0.000 0.418 5 T N 3.472 118.049 114.554 0.038 0.000 2.749 5 T HA 0.405 4.755 4.350 0.000 0.000 0.287 5 T C -0.010 174.741 174.700 0.086 0.000 0.970 5 T CA -0.403 61.732 62.100 0.060 0.000 0.980 5 T CB 0.710 69.614 68.868 0.059 0.000 0.924 5 T HN 0.384 nan 8.240 nan 0.000 0.456 6 Q N 2.389 122.245 119.800 0.094 0.000 2.400 6 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 6 Q C 0.716 176.790 176.000 0.124 0.000 1.008 6 Q CA -0.337 55.547 55.803 0.136 0.000 0.841 6 Q CB 1.357 30.177 28.738 0.135 0.000 1.220 6 Q HN 0.688 nan 8.270 nan 0.000 0.474 7 S N 3.382 119.160 115.700 0.130 0.000 2.496 7 S HA -0.032 4.438 4.470 0.000 0.000 0.302 7 S C -1.856 172.799 174.600 0.090 0.000 1.450 7 S CA -0.248 58.011 58.200 0.098 0.000 2.307 7 S CB -0.350 62.904 63.200 0.090 0.000 0.510 7 S HN 0.522 nan 8.310 nan 0.000 0.344 8 P HA 0.062 nan 4.420 nan 0.000 0.257 8 P C -0.431 176.924 177.300 0.092 0.000 1.162 8 P CA 0.582 63.722 63.100 0.068 0.000 0.762 8 P CB 0.143 31.872 31.700 0.048 0.000 0.753 9 A N 4.172 127.039 122.820 0.078 0.000 2.067 9 A HA -0.012 4.308 4.320 0.000 0.000 0.219 9 A C 0.898 178.540 177.584 0.096 0.000 1.158 9 A CA 1.111 53.196 52.037 0.080 0.000 0.661 9 A CB -0.526 18.509 19.000 0.058 0.000 0.801 9 A HN 0.555 nan 8.150 nan 0.000 0.452 10 I N -0.758 119.866 120.570 0.090 0.000 2.582 10 I HA 0.447 4.617 4.170 0.000 0.000 0.292 10 I C -1.395 174.771 176.117 0.081 0.000 1.066 10 I CA -0.746 60.613 61.300 0.099 0.000 1.053 10 I CB 2.331 40.379 38.000 0.080 0.000 1.241 10 I HN -0.029 nan 8.210 nan 0.000 0.421 11 L N 4.542 125.816 121.223 0.086 0.000 2.376 11 L HA 0.511 4.851 4.340 0.000 0.000 0.275 11 L C -0.645 176.234 176.870 0.015 0.000 0.987 11 L CA -0.039 54.808 54.840 0.012 0.000 0.828 11 L CB 1.945 43.956 42.059 -0.080 0.000 1.249 11 L HN 0.466 nan 8.230 nan 0.000 0.409 12 S N 3.131 118.833 115.700 0.002 0.000 2.449 12 S HA 0.856 5.327 4.470 0.000 0.000 0.310 12 S C -0.615 173.974 174.600 -0.019 0.000 1.096 12 S CA -0.571 57.641 58.200 0.020 0.000 1.095 12 S CB 1.451 64.680 63.200 0.048 0.000 1.007 12 S HN 0.509 nan 8.310 nan 0.000 0.474 13 V N 0.861 120.760 119.914 -0.026 0.000 3.114 13 V HA 0.780 4.900 4.120 0.000 0.000 0.308 13 V C -0.277 175.791 176.094 -0.042 0.000 1.168 13 V CA -0.848 61.420 62.300 -0.053 0.000 1.015 13 V CB 1.860 33.621 31.823 -0.103 0.000 1.050 13 V HN 0.626 nan 8.190 nan 0.000 0.433 14 S N 2.720 118.391 115.700 -0.049 0.000 2.610 14 S HA 0.587 5.057 4.470 0.000 0.000 0.273 14 S C -2.596 171.966 174.600 -0.064 0.000 1.274 14 S CA -0.822 57.348 58.200 -0.050 0.000 1.023 14 S CB 0.955 64.131 63.200 -0.040 0.000 0.962 14 S HN 0.839 nan 8.310 nan 0.000 0.523 15 P HA 0.118 nan 4.420 nan 0.000 0.261 15 P C 0.969 178.231 177.300 -0.063 0.000 1.173 15 P CA 1.247 64.307 63.100 -0.068 0.000 0.760 15 P CB 0.088 31.746 31.700 -0.070 0.000 0.783 16 G N 1.944 110.704 108.800 -0.068 0.000 2.268 16 G HA2 -0.251 3.709 3.960 0.000 0.000 0.240 16 G HA3 -0.251 3.709 3.960 0.000 0.000 0.240 16 G C 0.277 175.129 174.900 -0.080 0.000 1.010 16 G CA -0.225 44.834 45.100 -0.068 0.000 0.618 16 G HN 0.542 nan 8.290 nan 0.000 0.516 17 E N 0.530 120.680 120.200 -0.084 0.000 2.425 17 E HA 0.343 4.693 4.350 0.000 0.000 0.258 17 E C 0.718 177.244 176.600 -0.124 0.000 1.151 17 E CA -0.285 56.059 56.400 -0.095 0.000 0.958 17 E CB 0.478 30.122 29.700 -0.094 0.000 0.968 17 E HN 0.413 nan 8.360 nan 0.000 0.451 18 R N 1.226 121.648 120.500 -0.130 0.000 2.349 18 R HA 0.376 4.716 4.340 0.000 0.000 0.299 18 R C -1.283 174.897 176.300 -0.199 0.000 1.027 18 R CA -0.379 55.625 56.100 -0.159 0.000 0.958 18 R CB 1.108 31.329 30.300 -0.133 0.000 1.047 18 R HN 0.272 nan 8.270 nan 0.000 0.468 19 V N 2.965 122.717 119.914 -0.270 0.000 2.823 19 V HA 0.510 4.630 4.120 0.000 0.000 0.312 19 V C -1.171 174.644 176.094 -0.464 0.000 1.072 19 V CA -0.399 61.675 62.300 -0.377 0.000 0.937 19 V CB 2.622 34.166 31.823 -0.465 0.000 1.013 19 V HN 0.905 nan 8.190 nan 0.000 0.430 20 S N 5.449 120.856 115.700 -0.489 0.000 2.605 20 S HA 0.678 5.148 4.470 0.000 0.000 0.308 20 S C -1.044 173.279 174.600 -0.462 0.000 1.113 20 S CA -0.262 57.695 58.200 -0.405 0.000 1.049 20 S CB 1.113 64.188 63.200 -0.209 0.000 1.001 20 S HN 0.493 nan 8.310 nan 0.000 0.480 21 F N 1.742 121.570 119.950 -0.202 0.000 2.404 21 F HA 0.562 5.089 4.527 0.000 0.000 0.339 21 F C 0.968 176.803 175.800 0.059 0.000 1.105 21 F CA -0.496 57.444 58.000 -0.100 0.000 1.087 21 F CB 1.413 40.300 39.000 -0.188 0.000 1.143 21 F HN 0.441 nan 8.300 nan 0.000 0.491 22 S N 2.312 118.225 115.700 0.356 0.000 2.509 22 S HA 0.638 5.108 4.470 0.000 0.000 0.297 22 S C -1.167 173.705 174.600 0.453 0.000 1.118 22 S CA -0.494 57.918 58.200 0.353 0.000 1.074 22 S CB 1.155 64.471 63.200 0.193 0.000 1.038 22 S HN 0.847 nan 8.310 nan 0.000 0.498 23 c N 6.096 124.965 118.600 0.450 0.000 2.505 23 c HA 0.698 5.268 4.570 0.000 0.000 0.342 23 c C -0.660 173.598 174.090 0.280 0.000 1.121 23 c CA -0.626 55.874 56.329 0.284 0.000 1.306 23 c CB 0.243 42.791 42.510 0.065 0.000 1.897 23 c HN 1.075 nan 8.230 nan 0.000 0.446 24 R N 4.579 125.187 120.500 0.179 0.000 2.494 24 R HA 0.767 5.107 4.340 0.000 0.000 0.305 24 R C -0.467 175.903 176.300 0.117 0.000 0.959 24 R CA -0.147 56.056 56.100 0.170 0.000 0.864 24 R CB 1.555 31.924 30.300 0.115 0.000 1.159 24 R HN 0.884 nan 8.270 nan 0.000 0.446 25 A N 2.290 125.198 122.820 0.146 0.000 2.301 25 A HA 0.249 4.569 4.320 0.000 0.000 0.312 25 A C 0.976 178.597 177.584 0.062 0.000 1.182 25 A CA -0.348 51.735 52.037 0.076 0.000 0.826 25 A CB 1.160 20.209 19.000 0.082 0.000 1.134 25 A HN 0.985 nan 8.150 nan 0.000 0.501 26 S N 1.130 116.850 115.700 0.033 0.000 2.500 26 S HA -0.061 4.409 4.470 0.000 0.000 0.239 26 S C 0.564 175.184 174.600 0.033 0.000 0.989 26 S CA 1.256 59.474 58.200 0.030 0.000 0.951 26 S CB -0.606 62.605 63.200 0.018 0.000 0.759 26 S HN 0.931 nan 8.310 nan 0.000 0.523 27 Q N -0.751 119.072 119.800 0.039 0.000 2.575 27 Q HA 0.562 4.902 4.340 0.000 0.000 0.290 27 Q C -1.146 174.889 176.000 0.059 0.000 0.963 27 Q CA -0.902 54.926 55.803 0.041 0.000 0.783 27 Q CB 1.019 29.776 28.738 0.032 0.000 1.467 27 Q HN -0.034 nan 8.270 nan 0.000 0.402 28 S N 0.925 116.660 115.700 0.059 0.000 2.515 28 S HA 0.221 4.692 4.470 0.000 0.000 0.285 28 S C 0.490 175.138 174.600 0.080 0.000 1.265 28 S CA -0.346 57.900 58.200 0.077 0.000 1.079 28 S CB -0.363 62.871 63.200 0.056 0.000 0.877 28 S HN 0.559 nan 8.310 nan 0.000 0.493 29 I N 2.843 123.484 120.570 0.119 0.000 3.491 29 I HA 0.497 4.667 4.170 0.000 0.000 0.332 29 I C 0.993 177.174 176.117 0.107 0.000 1.565 29 I CA -0.438 60.905 61.300 0.072 0.000 1.050 29 I CB -0.486 37.502 38.000 -0.020 0.000 1.348 29 I HN 0.809 nan 8.210 nan 0.000 0.506 30 G N 3.088 111.977 108.800 0.148 0.000 2.634 30 G HA2 -0.416 3.544 3.960 0.000 0.000 0.318 30 G HA3 -0.416 3.544 3.960 0.000 0.000 0.318 30 G C 0.667 175.721 174.900 0.257 0.000 1.207 30 G CA 1.287 46.480 45.100 0.155 0.000 0.987 30 G HN 0.688 nan 8.290 nan 0.000 0.547 31 T N -2.376 112.301 114.554 0.205 0.000 3.145 31 T HA 0.400 4.750 4.350 0.000 0.000 0.281 31 T C 0.178 174.923 174.700 0.075 0.000 1.003 31 T CA 0.796 63.049 62.100 0.255 0.000 0.901 31 T CB 0.605 69.619 68.868 0.242 0.000 1.112 31 T HN 0.347 nan 8.240 nan 0.000 0.535 32 D N 2.014 122.369 120.400 -0.075 0.000 2.885 32 D HA 0.326 4.966 4.640 0.000 0.000 0.234 32 D C -0.455 175.363 176.300 -0.803 0.000 1.129 32 D CA -0.021 53.773 54.000 -0.345 0.000 0.991 32 D CB -0.047 40.640 40.800 -0.188 0.000 1.137 32 D HN 0.383 nan 8.370 nan 0.000 0.459 33 I N 0.733 120.728 120.570 -0.959 0.000 2.608 33 I HA 0.239 4.409 4.170 0.000 0.000 0.295 33 I C -0.914 174.549 176.117 -1.090 0.000 1.049 33 I CA -0.688 59.938 61.300 -1.122 0.000 1.063 33 I CB 1.618 38.826 38.000 -1.319 0.000 1.248 33 I HN 0.033 nan 8.210 nan 0.000 0.424 34 H N 4.216 122.955 119.070 -0.551 0.000 2.821 34 H HA 0.400 4.956 4.556 0.000 0.000 0.373 34 H C -1.716 173.335 175.328 -0.462 0.000 1.165 34 H CA -0.590 55.204 56.048 -0.424 0.000 1.154 34 H CB 1.243 30.752 29.762 -0.421 0.000 1.765 34 H HN 0.540 nan 8.280 nan 0.000 0.549 35 W N 1.290 122.464 121.300 -0.211 0.000 2.632 35 W HA 0.475 5.135 4.660 0.000 0.000 0.328 35 W C -0.948 175.344 176.519 -0.378 0.000 1.044 35 W CA -0.513 56.752 57.345 -0.133 0.000 1.225 35 W CB 1.107 30.562 29.460 -0.007 0.000 1.396 35 W HN 0.382 nan 8.180 nan 0.000 0.499 36 Y N 0.986 121.486 120.300 0.332 0.000 2.499 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.347 36 Y C -0.069 175.881 175.900 0.083 0.000 0.987 36 Y CA -1.440 56.762 58.100 0.169 0.000 1.044 36 Y CB 2.072 40.612 38.460 0.133 0.000 1.245 36 Y HN 0.296 nan 8.280 nan 0.000 0.461 37 Q N 2.735 122.569 119.800 0.057 0.000 2.316 37 Q HA 0.384 4.724 4.340 0.000 0.000 0.264 37 Q C -1.544 174.369 176.000 -0.145 0.000 0.987 37 Q CA -0.832 54.803 55.803 -0.281 0.000 0.852 37 Q CB 1.879 30.413 28.738 -0.339 0.000 1.287 37 Q HN 0.838 nan 8.270 nan 0.000 0.448 38 Q N 4.266 123.957 119.800 -0.182 0.000 2.303 38 Q HA 0.363 4.703 4.340 0.000 0.000 0.267 38 Q C -1.150 174.793 176.000 -0.095 0.000 1.011 38 Q CA -0.471 55.289 55.803 -0.072 0.000 0.740 38 Q CB 1.397 30.154 28.738 0.032 0.000 1.250 38 Q HN 0.639 nan 8.270 nan 0.000 0.458 39 R N 0.971 121.425 120.500 -0.078 0.000 2.583 39 R HA 0.315 4.655 4.340 0.000 0.000 0.268 39 R C -0.154 176.128 176.300 -0.031 0.000 1.101 39 R CA -0.434 55.633 56.100 -0.054 0.000 1.180 39 R CB 0.666 30.941 30.300 -0.042 0.000 1.128 39 R HN 0.510 nan 8.270 nan 0.000 0.568 40 T N 3.236 117.778 114.554 -0.020 0.000 2.822 40 T HA -0.063 4.287 4.350 0.000 0.000 0.288 40 T C 0.534 175.225 174.700 -0.016 0.000 0.991 40 T CA 0.500 62.594 62.100 -0.010 0.000 1.176 40 T CB -0.184 68.680 68.868 -0.008 0.000 0.951 40 T HN 0.614 nan 8.240 nan 0.000 0.526 41 N N 0.536 119.228 118.700 -0.014 0.000 2.753 41 N HA -0.141 4.599 4.740 0.000 0.000 0.251 41 N C 0.399 175.892 175.510 -0.029 0.000 1.097 41 N CA 1.354 54.392 53.050 -0.020 0.000 0.786 41 N CB -1.181 37.296 38.487 -0.016 0.000 1.137 41 N HN 0.818 nan 8.380 nan 0.000 0.566 42 G N -0.726 108.054 108.800 -0.033 0.000 2.552 42 G HA2 0.646 4.607 3.960 0.000 0.000 0.324 42 G HA3 0.646 4.607 3.960 0.000 0.000 0.324 42 G C -0.040 174.829 174.900 -0.051 0.000 1.217 42 G CA 0.212 45.289 45.100 -0.039 0.000 0.989 42 G HN 0.237 nan 8.290 nan 0.000 0.490 43 S N -0.101 115.567 115.700 -0.053 0.000 2.654 43 S HA 0.665 5.135 4.470 0.000 0.000 0.283 43 S C -2.711 171.850 174.600 -0.066 0.000 1.180 43 S CA -1.172 56.985 58.200 -0.072 0.000 1.021 43 S CB 1.626 64.787 63.200 -0.066 0.000 1.018 43 S HN 0.328 nan 8.310 nan 0.000 0.532 44 P HA 0.201 nan 4.420 nan 0.000 0.267 44 P C -0.579 176.753 177.300 0.052 0.000 1.200 44 P CA -0.125 62.946 63.100 -0.047 0.000 0.772 44 P CB 0.346 31.926 31.700 -0.199 0.000 0.855 45 R N 2.611 123.191 120.500 0.134 0.000 2.514 45 R HA 0.331 4.671 4.340 0.000 0.000 0.296 45 R C -1.131 175.245 176.300 0.125 0.000 1.012 45 R CA -1.130 55.037 56.100 0.110 0.000 0.897 45 R CB 1.048 31.346 30.300 -0.002 0.000 1.184 45 R HN 0.376 nan 8.270 nan 0.000 0.440 46 L N 5.178 126.452 121.223 0.084 0.000 2.540 46 L HA 0.050 4.390 4.340 0.000 0.000 0.276 46 L C 0.129 176.890 176.870 -0.182 0.000 1.212 46 L CA 0.904 55.612 54.840 -0.219 0.000 0.893 46 L CB 0.496 42.451 42.059 -0.175 0.000 1.138 46 L HN 0.802 nan 8.230 nan 0.000 0.491 47 L N 5.189 126.287 121.223 -0.208 0.000 2.600 47 L HA 0.343 4.683 4.340 0.000 0.000 0.213 47 L C -0.173 176.654 176.870 -0.073 0.000 1.045 47 L CA -0.081 54.657 54.840 -0.171 0.000 0.863 47 L CB 0.243 42.184 42.059 -0.198 0.000 1.189 47 L HN 0.432 nan 8.230 nan 0.000 0.484 48 I N 0.979 121.546 120.570 -0.004 0.000 2.656 48 I HA 0.272 4.442 4.170 0.000 0.000 0.292 48 I C -0.831 175.344 176.117 0.098 0.000 1.144 48 I CA -0.461 60.897 61.300 0.096 0.000 1.038 48 I CB 2.054 40.176 38.000 0.202 0.000 1.244 48 I HN 0.141 nan 8.210 nan 0.000 0.420 49 K N 4.155 124.631 120.400 0.128 0.000 2.318 49 K HA 0.582 4.902 4.320 0.000 0.000 0.249 49 K C -1.114 175.672 176.600 0.310 0.000 0.942 49 K CA -0.655 55.734 56.287 0.171 0.000 0.808 49 K CB 1.583 34.113 32.500 0.050 0.000 1.189 49 K HN 0.412 nan 8.250 nan 0.000 0.428 50 Y N 1.224 121.724 120.300 0.334 0.000 3.078 50 Y HA -0.345 4.205 4.550 0.000 0.000 0.202 50 Y C 1.079 177.046 175.900 0.111 0.000 1.322 50 Y CA 0.927 59.094 58.100 0.112 0.000 1.118 50 Y CB -2.281 36.252 38.460 0.121 0.000 1.343 50 Y HN 1.082 nan 8.280 nan 0.000 0.499 51 A N -1.378 121.548 122.820 0.177 0.000 2.617 51 A HA -0.416 3.904 4.320 0.000 0.000 0.236 51 A C 1.651 179.425 177.584 0.317 0.000 0.514 51 A CA 2.830 55.062 52.037 0.326 0.000 1.126 51 A CB -2.031 17.217 19.000 0.414 0.000 1.393 51 A HN 1.733 nan 8.150 nan 0.000 0.693 52 S N -1.216 114.632 115.700 0.246 0.000 2.911 52 S HA 0.388 4.858 4.470 0.000 0.000 0.261 52 S C -0.225 174.464 174.600 0.148 0.000 1.021 52 S CA 0.463 58.771 58.200 0.179 0.000 1.222 52 S CB 0.094 63.379 63.200 0.143 0.000 1.171 52 S HN 0.650 nan 8.310 nan 0.000 0.669 53 E N 2.468 122.773 120.200 0.174 0.000 2.259 53 E HA 0.420 4.770 4.350 0.000 0.000 0.281 53 E C -0.532 176.134 176.600 0.111 0.000 1.037 53 E CA -0.264 56.219 56.400 0.138 0.000 0.854 53 E CB 1.025 30.827 29.700 0.169 0.000 1.051 53 E HN 0.270 nan 8.360 nan 0.000 0.409 54 S N 2.835 118.584 115.700 0.082 0.000 2.572 54 S HA 0.156 4.626 4.470 0.000 0.000 0.279 54 S C 0.218 174.847 174.600 0.049 0.000 1.341 54 S CA -0.365 57.873 58.200 0.064 0.000 1.043 54 S CB 0.420 63.654 63.200 0.056 0.000 0.887 54 S HN 0.320 nan 8.310 nan 0.000 0.516 55 I N 1.788 122.375 120.570 0.028 0.000 2.441 55 I HA 0.278 4.448 4.170 0.000 0.000 0.295 55 I C 0.726 176.847 176.117 0.007 0.000 0.994 55 I CA -0.539 60.766 61.300 0.009 0.000 1.144 55 I CB 1.512 39.498 38.000 -0.023 0.000 1.314 55 I HN 0.499 nan 8.210 nan 0.000 0.445 56 S N 3.430 119.134 115.700 0.007 0.000 2.537 56 S HA 0.357 4.827 4.470 0.000 0.000 0.286 56 S C 1.025 175.626 174.600 0.001 0.000 1.299 56 S CA 0.903 59.108 58.200 0.008 0.000 1.067 56 S CB 0.051 63.256 63.200 0.009 0.000 0.864 56 S HN 1.118 nan 8.310 nan 0.000 0.494 57 G N 3.845 112.648 108.800 0.006 0.000 2.132 57 G HA2 -0.164 3.796 3.960 0.000 0.000 0.234 57 G HA3 -0.164 3.796 3.960 0.000 0.000 0.234 57 G C -0.126 174.771 174.900 -0.005 0.000 0.989 57 G CA -0.126 44.975 45.100 0.002 0.000 0.676 57 G HN 0.604 nan 8.290 nan 0.000 0.522 58 I N 0.904 121.474 120.570 -0.001 0.000 2.406 58 I HA 0.338 4.508 4.170 0.000 0.000 0.290 58 I C -1.883 174.280 176.117 0.077 0.000 0.999 58 I CA -2.841 58.451 61.300 -0.013 0.000 1.124 58 I CB 1.115 39.072 38.000 -0.072 0.000 1.289 58 I HN -0.168 nan 8.210 nan 0.000 0.441 59 P HA -0.039 nan 4.420 nan 0.000 0.261 59 P C 1.061 178.499 177.300 0.230 0.000 1.165 59 P CA 0.325 63.552 63.100 0.212 0.000 0.759 59 P CB 0.461 32.352 31.700 0.319 0.000 0.772 60 S N 3.279 119.055 115.700 0.125 0.000 2.493 60 S HA -0.226 4.244 4.470 0.000 0.000 0.243 60 S C 1.753 176.398 174.600 0.074 0.000 0.991 60 S CA 0.729 58.984 58.200 0.091 0.000 0.957 60 S CB -0.474 62.755 63.200 0.048 0.000 0.756 60 S HN 0.395 nan 8.310 nan 0.000 0.521 61 R N -0.120 120.417 120.500 0.062 0.000 2.127 61 R HA 0.050 4.390 4.340 0.000 0.000 0.238 61 R C -0.339 175.851 176.300 -0.184 0.000 1.134 61 R CA 0.929 56.971 56.100 -0.096 0.000 0.975 61 R CB -0.185 29.995 30.300 -0.200 0.000 0.865 61 R HN 0.468 nan 8.270 nan 0.000 0.447 62 F N 0.200 120.144 119.950 -0.010 0.000 2.396 62 F HA 0.145 4.672 4.527 0.000 0.000 0.343 62 F C 0.526 176.306 175.800 -0.033 0.000 1.104 62 F CA -0.126 57.859 58.000 -0.025 0.000 1.161 62 F CB 1.537 40.535 39.000 -0.003 0.000 1.146 62 F HN -0.062 nan 8.300 nan 0.000 0.522 63 S N 1.347 117.105 115.700 0.096 0.000 2.596 63 S HA 0.916 5.386 4.470 0.000 0.000 0.270 63 S C -0.790 173.804 174.600 -0.010 0.000 1.155 63 S CA -0.762 57.467 58.200 0.047 0.000 0.827 63 S CB 1.674 64.885 63.200 0.017 0.000 1.130 63 S HN 0.942 nan 8.310 nan 0.000 0.467 64 G N 0.059 108.874 108.800 0.025 0.000 2.605 64 G HA2 0.807 4.767 3.960 0.000 0.000 0.296 64 G HA3 0.807 4.767 3.960 0.000 0.000 0.296 64 G C -0.790 174.170 174.900 0.100 0.000 1.304 64 G CA -0.356 44.764 45.100 0.035 0.000 0.941 64 G HN 1.764 nan 8.290 nan 0.000 0.475 65 S N -1.365 114.419 115.700 0.140 0.000 2.615 65 S HA 0.943 5.413 4.470 0.000 0.000 0.269 65 S C -0.058 174.614 174.600 0.120 0.000 1.161 65 S CA 0.240 58.507 58.200 0.111 0.000 0.817 65 S CB 1.560 64.784 63.200 0.040 0.000 1.131 65 S HN 2.742 nan 8.310 nan 0.000 0.467 66 G N 0.018 108.822 108.800 0.008 0.000 2.479 66 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 66 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 66 G C -0.512 174.229 174.900 -0.265 0.000 1.295 66 G CA 0.202 45.175 45.100 -0.212 0.000 0.922 66 G HN 2.576 nan 8.290 nan 0.000 0.582 67 S N -1.355 114.006 115.700 -0.564 0.000 2.622 67 S HA 0.928 5.398 4.470 0.000 0.000 0.275 67 S C 0.957 175.364 174.600 -0.322 0.000 1.112 67 S CA 0.741 58.782 58.200 -0.265 0.000 0.837 67 S CB 1.190 64.380 63.200 -0.018 0.000 1.082 67 S HN 3.250 nan 8.310 nan 0.000 0.456 68 G N 1.546 110.348 108.800 0.003 0.000 3.127 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 68 G C 0.845 175.822 174.900 0.129 0.000 1.491 68 G CA 1.237 46.355 45.100 0.030 0.000 1.029 68 G HN 2.311 nan 8.290 nan 0.000 0.582 69 T N -2.389 112.165 114.554 -0.001 0.000 2.975 69 T HA 0.457 4.807 4.350 0.000 0.000 0.261 69 T C -0.023 174.731 174.700 0.090 0.000 0.984 69 T CA 1.145 63.331 62.100 0.144 0.000 0.911 69 T CB 0.854 69.768 68.868 0.077 0.000 1.127 69 T HN 0.391 nan 8.240 nan 0.000 0.514 70 D N 1.091 121.322 120.400 -0.282 0.000 2.344 70 D HA 0.638 5.278 4.640 0.000 0.000 0.239 70 D C -1.347 174.601 176.300 -0.586 0.000 1.064 70 D CA -0.345 53.516 54.000 -0.231 0.000 0.829 70 D CB 0.951 41.669 40.800 -0.138 0.000 1.129 70 D HN 0.225 nan 8.370 nan 0.000 0.506 71 F N 0.413 120.449 119.950 0.143 0.000 2.563 71 F HA 0.570 5.097 4.527 0.000 0.000 0.316 71 F C 0.439 176.457 175.800 0.363 0.000 1.076 71 F CA -0.702 57.446 58.000 0.247 0.000 0.921 71 F CB 2.241 41.396 39.000 0.259 0.000 1.209 71 F HN -0.068 nan 8.300 nan 0.000 0.462 72 T N 3.127 117.952 114.554 0.452 0.000 2.886 72 T HA 0.559 4.909 4.350 0.000 0.000 0.292 72 T C -1.635 173.031 174.700 -0.055 0.000 1.012 72 T CA -0.481 61.749 62.100 0.217 0.000 0.982 72 T CB 1.802 70.710 68.868 0.068 0.000 1.018 72 T HN 0.464 nan 8.240 nan 0.000 0.451 73 L N 2.634 123.568 121.223 -0.482 0.000 2.305 73 L HA 0.770 5.110 4.340 0.000 0.000 0.284 73 L C -0.559 176.150 176.870 -0.269 0.000 1.013 73 L CA 0.102 54.461 54.840 -0.803 0.000 0.819 73 L CB 1.458 42.448 42.059 -1.780 0.000 1.227 73 L HN 0.586 nan 8.230 nan 0.000 0.417 74 S N 5.454 121.040 115.700 -0.191 0.000 2.532 74 S HA 0.707 5.177 4.470 0.000 0.000 0.301 74 S C -0.536 173.936 174.600 -0.214 0.000 1.083 74 S CA -0.449 57.645 58.200 -0.177 0.000 1.025 74 S CB 1.356 64.466 63.200 -0.150 0.000 1.056 74 S HN 0.537 nan 8.310 nan 0.000 0.494 75 I N 2.989 123.377 120.570 -0.304 0.000 2.420 75 I HA 0.284 4.454 4.170 0.000 0.000 0.282 75 I C -0.546 175.370 176.117 -0.334 0.000 1.019 75 I CA -0.601 60.413 61.300 -0.477 0.000 1.130 75 I CB 1.488 39.160 38.000 -0.547 0.000 1.262 75 I HN 0.468 nan 8.210 nan 0.000 0.454 76 N N 4.082 122.614 118.700 -0.279 0.000 2.401 76 N HA 0.153 4.893 4.740 0.000 0.000 0.255 76 N C -0.037 175.367 175.510 -0.177 0.000 1.110 76 N CA 0.680 53.617 53.050 -0.187 0.000 0.949 76 N CB 0.517 38.924 38.487 -0.134 0.000 1.110 76 N HN 0.608 nan 8.380 nan 0.000 0.490 77 S N 2.024 117.632 115.700 -0.152 0.000 3.823 77 S HA -0.140 4.330 4.470 0.000 0.000 0.560 77 S C -0.301 174.218 174.600 -0.135 0.000 0.724 77 S CA -0.242 57.885 58.200 -0.123 0.000 1.394 77 S CB -1.520 61.624 63.200 -0.094 0.000 0.856 77 S HN 0.313 nan 8.310 nan 0.000 0.768 78 V N 4.664 124.496 119.914 -0.136 0.000 2.999 78 V HA 0.457 4.577 4.120 0.000 0.000 0.307 78 V C 0.721 176.772 176.094 -0.071 0.000 1.084 78 V CA 1.153 63.383 62.300 -0.117 0.000 1.155 78 V CB 0.974 32.735 31.823 -0.104 0.000 0.975 78 V HN 0.886 nan 8.190 nan 0.000 0.490 79 E N 1.557 121.735 120.200 -0.038 0.000 2.392 79 E HA 0.426 4.776 4.350 0.000 0.000 0.279 79 E C 0.347 176.953 176.600 0.009 0.000 0.964 79 E CA -0.499 55.889 56.400 -0.019 0.000 0.777 79 E CB 1.508 31.201 29.700 -0.012 0.000 1.249 79 E HN 0.250 nan 8.360 nan 0.000 0.449 80 S N 1.006 116.702 115.700 -0.007 0.000 2.408 80 S HA -0.370 4.100 4.470 0.000 0.000 0.241 80 S C 1.544 176.160 174.600 0.026 0.000 1.080 80 S CA 2.398 60.594 58.200 -0.006 0.000 1.109 80 S CB -0.692 62.491 63.200 -0.027 0.000 0.966 80 S HN 0.798 nan 8.310 nan 0.000 0.449 81 E N 1.058 121.283 120.200 0.042 0.000 2.331 81 E HA -0.191 4.159 4.350 0.000 0.000 0.199 81 E C 0.631 177.307 176.600 0.127 0.000 1.008 81 E CA 1.385 57.825 56.400 0.066 0.000 0.843 81 E CB -0.239 29.502 29.700 0.070 0.000 0.761 81 E HN 0.412 nan 8.360 nan 0.000 0.507 82 D N 0.756 121.257 120.400 0.168 0.000 2.340 82 D HA 0.095 4.735 4.640 0.000 0.000 0.220 82 D C 0.422 176.908 176.300 0.310 0.000 1.039 82 D CA 0.162 54.346 54.000 0.306 0.000 0.866 82 D CB 0.088 41.059 40.800 0.285 0.000 0.913 82 D HN 0.310 nan 8.370 nan 0.000 0.523 83 I N 1.576 122.249 120.570 0.173 0.000 2.581 83 I HA 0.169 4.339 4.170 0.000 0.000 0.285 83 I C 0.633 176.823 176.117 0.121 0.000 1.129 83 I CA 0.180 61.569 61.300 0.148 0.000 1.397 83 I CB 0.153 38.183 38.000 0.050 0.000 1.399 83 I HN -0.066 nan 8.210 nan 0.000 0.537 84 A N 6.047 128.966 122.820 0.164 0.000 2.375 84 A HA 0.382 4.702 4.320 0.000 0.000 0.299 84 A C -1.391 176.177 177.584 -0.028 0.000 1.044 84 A CA -0.825 51.211 52.037 -0.002 0.000 0.585 84 A CB 0.786 19.683 19.000 -0.173 0.000 1.438 84 A HN 0.646 nan 8.150 nan 0.000 0.574 85 N N -0.474 118.114 118.700 -0.187 0.000 2.456 85 N HA 0.605 5.345 4.740 0.000 0.000 0.288 85 N C -1.899 173.330 175.510 -0.469 0.000 1.059 85 N CA -0.006 52.925 53.050 -0.199 0.000 0.946 85 N CB 0.985 39.401 38.487 -0.118 0.000 1.150 85 N HN 0.472 nan 8.380 nan 0.000 0.479 86 Y N 1.835 121.947 120.300 -0.314 0.000 2.350 86 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 86 Y C -0.893 174.884 175.900 -0.206 0.000 0.961 86 Y CA -0.619 57.336 58.100 -0.242 0.000 1.100 86 Y CB 0.841 38.919 38.460 -0.638 0.000 1.179 86 Y HN 0.438 nan 8.280 nan 0.000 0.454 87 Y N 1.644 122.111 120.300 0.278 0.000 2.485 87 Y HA 0.621 5.171 4.550 0.000 0.000 0.345 87 Y C 0.112 176.105 175.900 0.154 0.000 0.998 87 Y CA -1.347 56.883 58.100 0.217 0.000 1.059 87 Y CB 1.507 40.062 38.460 0.158 0.000 1.234 87 Y HN 0.708 nan 8.280 nan 0.000 0.461 88 c N 1.202 119.797 118.600 -0.009 0.000 2.470 88 c HA 0.844 5.414 4.570 0.000 0.000 0.341 88 c C -0.759 173.218 174.090 -0.189 0.000 1.190 88 c CA -0.699 55.315 56.329 -0.524 0.000 1.904 88 c CB 1.523 43.332 42.510 -1.168 0.000 2.354 88 c HN 0.862 nan 8.230 nan 0.000 0.509 89 Q N 1.364 120.957 119.800 -0.345 0.000 2.340 89 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 89 Q C -1.711 173.950 176.000 -0.565 0.000 1.048 89 Q CA -0.029 55.509 55.803 -0.442 0.000 0.832 89 Q CB 2.486 30.977 28.738 -0.412 0.000 1.373 89 Q HN 1.002 nan 8.270 nan 0.000 0.409 90 Q N 0.544 119.999 119.800 -0.576 0.000 2.306 90 Q HA 0.623 4.963 4.340 0.000 0.000 0.265 90 Q C -0.681 174.936 176.000 -0.638 0.000 1.022 90 Q CA -0.415 55.037 55.803 -0.585 0.000 0.853 90 Q CB 1.975 30.453 28.738 -0.433 0.000 1.327 90 Q HN 0.541 nan 8.270 nan 0.000 0.449 91 S N 0.503 115.828 115.700 -0.626 0.000 2.952 91 S HA 0.178 4.648 4.470 0.000 0.000 0.251 91 S C 0.363 174.858 174.600 -0.175 0.000 1.021 91 S CA -0.077 57.685 58.200 -0.730 0.000 1.067 91 S CB -0.274 62.414 63.200 -0.853 0.000 1.002 91 S HN 0.693 nan 8.310 nan 0.000 0.574 92 N N 1.926 120.551 118.700 -0.125 0.000 2.135 92 N HA 0.101 4.841 4.740 0.000 0.000 0.186 92 N C 0.618 176.184 175.510 0.094 0.000 1.027 92 N CA 0.976 54.025 53.050 -0.003 0.000 0.849 92 N CB 0.215 38.681 38.487 -0.034 0.000 1.002 92 N HN 0.425 nan 8.380 nan 0.000 0.425 93 R N -2.035 118.531 120.500 0.109 0.000 2.930 93 R HA 0.283 4.623 4.340 0.000 0.000 0.257 93 R C -1.650 174.796 176.300 0.242 0.000 1.107 93 R CA -0.888 55.313 56.100 0.167 0.000 0.999 93 R CB 0.981 31.346 30.300 0.108 0.000 1.209 93 R HN 0.102 nan 8.270 nan 0.000 0.486 94 W N 3.320 124.661 121.300 0.068 0.000 2.349 94 W HA 0.382 5.042 4.660 0.000 0.000 0.309 94 W C -1.771 174.749 176.519 0.002 0.000 1.083 94 W CA -1.972 55.385 57.345 0.021 0.000 1.224 94 W CB 0.918 30.353 29.460 -0.041 0.000 1.256 94 W HN 0.360 nan 8.180 nan 0.000 0.461 95 P HA -0.108 nan 4.420 nan 0.000 0.247 95 P C -0.382 176.623 177.300 -0.491 0.000 1.147 95 P CA 0.534 62.982 63.100 -1.087 0.000 0.964 95 P CB -0.429 30.920 31.700 -0.584 0.000 0.944 96 F N 1.930 121.476 119.950 -0.673 0.000 2.629 96 F HA 0.042 4.569 4.527 0.000 0.000 0.369 96 F C 1.486 177.019 175.800 -0.443 0.000 1.125 96 F CA 0.102 57.835 58.000 -0.446 0.000 1.330 96 F CB 0.604 39.370 39.000 -0.391 0.000 1.071 96 F HN 0.278 nan 8.300 nan 0.000 0.595 97 T N 0.325 114.713 114.554 -0.277 0.000 2.896 97 T HA 0.606 4.956 4.350 0.000 0.000 0.297 97 T C -1.011 173.426 174.700 -0.439 0.000 1.108 97 T CA -0.867 61.063 62.100 -0.284 0.000 1.004 97 T CB 1.924 70.700 68.868 -0.153 0.000 1.159 97 T HN 0.232 nan 8.240 nan 0.000 0.499 98 F N 0.209 120.095 119.950 -0.107 0.000 2.507 98 F HA 0.718 5.245 4.527 0.000 0.000 0.327 98 F C 1.167 176.945 175.800 -0.036 0.000 1.068 98 F CA -0.458 57.487 58.000 -0.091 0.000 0.965 98 F CB 1.804 40.732 39.000 -0.120 0.000 1.192 98 F HN 1.023 nan 8.300 nan 0.000 0.476 99 G N -0.148 108.786 108.800 0.223 0.000 2.562 99 G HA2 0.352 4.312 3.960 0.000 0.000 0.275 99 G HA3 0.352 4.312 3.960 0.000 0.000 0.275 99 G C 0.613 175.664 174.900 0.251 0.000 1.196 99 G CA -0.110 45.081 45.100 0.152 0.000 0.908 99 G HN 0.730 nan 8.290 nan 0.000 0.524 100 S N -1.004 114.793 115.700 0.163 0.000 2.453 100 S HA 0.369 4.839 4.470 0.000 0.000 0.231 100 S C 1.292 175.962 174.600 0.117 0.000 1.005 100 S CA 0.680 58.979 58.200 0.164 0.000 0.949 100 S CB -0.507 62.751 63.200 0.096 0.000 0.774 100 S HN 2.392 nan 8.310 nan 0.000 0.510 101 G N -0.521 108.263 108.800 -0.026 0.000 2.675 101 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 101 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 101 G C -0.733 174.076 174.900 -0.151 0.000 1.215 101 G CA -0.565 44.291 45.100 -0.407 0.000 0.777 101 G HN 0.479 nan 8.290 nan 0.000 0.638 102 T N 1.324 115.818 114.554 -0.101 0.000 2.879 102 T HA 0.568 4.918 4.350 0.000 0.000 0.290 102 T C 0.004 174.799 174.700 0.159 0.000 0.993 102 T CA -0.594 61.573 62.100 0.111 0.000 0.975 102 T CB 1.784 70.846 68.868 0.324 0.000 0.981 102 T HN 0.776 nan 8.240 nan 0.000 0.439 103 K N 2.929 123.427 120.400 0.163 0.000 2.234 103 K HA 0.555 4.875 4.320 0.000 0.000 0.282 103 K C -0.814 175.961 176.600 0.292 0.000 1.039 103 K CA -0.848 55.553 56.287 0.191 0.000 0.928 103 K CB 0.429 33.002 32.500 0.122 0.000 1.039 103 K HN 0.354 nan 8.250 nan 0.000 0.470 104 L N 3.148 124.593 121.223 0.370 0.000 2.307 104 L HA 0.485 4.825 4.340 0.000 0.000 0.282 104 L C -0.821 176.173 176.870 0.207 0.000 1.051 104 L CA 0.218 55.259 54.840 0.336 0.000 0.804 104 L CB 1.100 43.431 42.059 0.454 0.000 1.197 104 L HN 0.856 nan 8.230 nan 0.000 0.431 105 E N 4.884 125.172 120.200 0.147 0.000 2.246 105 E HA 0.468 4.818 4.350 0.000 0.000 0.266 105 E C -1.542 175.115 176.600 0.094 0.000 0.880 105 E CA -0.588 55.893 56.400 0.135 0.000 0.762 105 E CB 1.391 31.185 29.700 0.157 0.000 1.180 105 E HN 0.649 nan 8.360 nan 0.000 0.416 106 I N 3.653 124.269 120.570 0.075 0.000 2.377 106 I HA 0.310 4.480 4.170 0.000 0.000 0.293 106 I C 0.015 176.124 176.117 -0.014 0.000 0.987 106 I CA -0.849 60.456 61.300 0.008 0.000 1.185 106 I CB 1.560 39.534 38.000 -0.043 0.000 1.341 106 I HN 0.270 nan 8.210 nan 0.000 0.455 107 K N 7.241 127.624 120.400 -0.027 0.000 2.184 107 K HA 0.261 4.581 4.320 0.000 0.000 0.259 107 K C -0.025 176.411 176.600 -0.272 0.000 1.119 107 K CA -0.501 55.765 56.287 -0.036 0.000 0.991 107 K CB 0.421 32.982 32.500 0.102 0.000 1.522 107 K HN 0.602 nan 8.250 nan 0.000 0.405 108 R N 0.357 120.421 120.500 -0.727 0.000 2.574 108 R HA 0.500 4.840 4.340 0.000 0.000 0.266 108 R C 0.032 176.082 176.300 -0.417 0.000 1.157 108 R CA -0.689 55.087 56.100 -0.539 0.000 1.187 108 R CB 0.338 30.317 30.300 -0.534 0.000 1.179 108 R HN 0.239 nan 8.270 nan 0.000 0.600 109 A N 0.963 123.698 122.820 -0.142 0.000 2.406 109 A HA 0.113 4.433 4.320 0.000 0.000 0.243 109 A C -0.593 177.126 177.584 0.225 0.000 1.082 109 A CA -0.403 51.664 52.037 0.049 0.000 0.786 109 A CB -0.063 18.960 19.000 0.039 0.000 1.029 109 A HN 0.765 nan 8.150 nan 0.000 0.495 110 D N 0.140 120.722 120.400 0.303 0.000 2.423 110 D HA 0.462 5.102 4.640 0.000 0.000 0.238 110 D C 0.056 176.525 176.300 0.282 0.000 1.142 110 D CA 1.576 55.797 54.000 0.369 0.000 0.884 110 D CB 0.855 41.807 40.800 0.253 0.000 1.199 110 D HN 0.796 nan 8.370 nan 0.000 0.438 111 A N 0.913 123.921 122.820 0.314 0.000 2.465 111 A HA 0.670 4.990 4.320 0.000 0.000 0.292 111 A C -0.503 177.140 177.584 0.098 0.000 1.041 111 A CA -0.662 51.492 52.037 0.194 0.000 0.718 111 A CB 1.300 20.412 19.000 0.187 0.000 1.266 111 A HN 0.560 nan 8.150 nan 0.000 0.403 112 A N 3.670 126.508 122.820 0.030 0.000 2.386 112 A HA 0.725 5.045 4.320 0.000 0.000 0.248 112 A C -2.200 175.358 177.584 -0.045 0.000 1.082 112 A CA -1.140 50.840 52.037 -0.095 0.000 0.789 112 A CB -0.291 18.699 19.000 -0.017 0.000 1.025 112 A HN 0.602 nan 8.150 nan 0.000 0.490 113 P HA 0.229 nan 4.420 nan 0.000 0.278 113 P C -0.621 176.719 177.300 0.066 0.000 1.238 113 P CA -0.064 63.087 63.100 0.084 0.000 0.794 113 P CB 0.881 32.579 31.700 -0.003 0.000 0.955 114 T N 2.008 116.631 114.554 0.115 0.000 2.738 114 T HA 0.281 4.631 4.350 0.000 0.000 0.298 114 T C 0.267 175.033 174.700 0.111 0.000 0.962 114 T CA -0.268 61.886 62.100 0.090 0.000 0.972 114 T CB 0.124 69.048 68.868 0.094 0.000 0.928 114 T HN 0.090 nan 8.240 nan 0.000 0.474 115 V N 3.396 123.348 119.914 0.063 0.000 2.539 115 V HA 0.637 4.757 4.120 0.000 0.000 0.292 115 V C 0.278 176.393 176.094 0.034 0.000 1.045 115 V CA -0.541 61.792 62.300 0.055 0.000 0.945 115 V CB 1.739 33.553 31.823 -0.015 0.000 0.993 115 V HN 0.894 nan 8.190 nan 0.000 0.464 116 S N 3.792 119.517 115.700 0.043 0.000 2.572 116 S HA 0.617 5.087 4.470 0.000 0.000 0.274 116 S C -0.819 173.634 174.600 -0.246 0.000 1.150 116 S CA -0.370 57.763 58.200 -0.112 0.000 0.944 116 S CB 1.764 64.979 63.200 0.024 0.000 1.071 116 S HN 0.679 nan 8.310 nan 0.000 0.479 117 I N 2.794 123.105 120.570 -0.432 0.000 2.562 117 I HA 0.682 4.852 4.170 0.000 0.000 0.301 117 I C -1.844 173.881 176.117 -0.654 0.000 1.003 117 I CA -1.030 60.089 61.300 -0.302 0.000 1.127 117 I CB 0.955 38.923 38.000 -0.053 0.000 1.304 117 I HN 0.565 nan 8.210 nan 0.000 0.446 118 F N 6.697 126.536 119.950 -0.185 0.000 2.507 118 F HA 0.515 5.042 4.527 0.000 0.000 0.328 118 F C -2.324 173.229 175.800 -0.412 0.000 1.136 118 F CA -2.202 55.623 58.000 -0.291 0.000 0.930 118 F CB 1.349 40.181 39.000 -0.280 0.000 1.166 118 F HN 0.241 nan 8.300 nan 0.000 0.436 119 P HA 0.143 nan 4.420 nan 0.000 0.272 119 P C -2.390 174.710 177.300 -0.334 0.000 1.223 119 P CA -0.923 61.709 63.100 -0.779 0.000 0.784 119 P CB 0.044 31.197 31.700 -0.911 0.000 0.923 120 P HA 0.003 nan 4.420 nan 0.000 0.270 120 P C -0.334 176.857 177.300 -0.180 0.000 1.223 120 P CA 0.048 62.981 63.100 -0.279 0.000 0.785 120 P CB 0.329 31.762 31.700 -0.444 0.000 0.923 121 S N -0.298 115.321 115.700 -0.135 0.000 2.601 121 S HA 0.125 4.595 4.470 0.000 0.000 0.271 121 S C 1.519 176.081 174.600 -0.064 0.000 1.305 121 S CA 0.036 58.185 58.200 -0.084 0.000 1.022 121 S CB 0.385 63.541 63.200 -0.072 0.000 0.940 121 S HN 0.546 nan 8.310 nan 0.000 0.525 122 S N 1.224 116.903 115.700 -0.033 0.000 2.402 122 S HA -0.149 4.321 4.470 0.000 0.000 0.229 122 S C 1.294 175.883 174.600 -0.018 0.000 1.021 122 S CA 1.048 59.241 58.200 -0.013 0.000 0.974 122 S CB -0.804 62.396 63.200 0.000 0.000 0.800 122 S HN 0.794 nan 8.310 nan 0.000 0.484 123 E N 1.717 121.902 120.200 -0.026 0.000 2.085 123 E HA -0.162 4.188 4.350 0.000 0.000 0.194 123 E C 2.215 178.796 176.600 -0.032 0.000 0.994 123 E CA 1.479 57.864 56.400 -0.025 0.000 0.801 123 E CB -0.415 29.268 29.700 -0.028 0.000 0.743 123 E HN 0.788 nan 8.360 nan 0.000 0.453 124 Q N 0.376 120.147 119.800 -0.048 0.000 2.016 124 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 124 Q C 2.172 178.142 176.000 -0.050 0.000 0.978 124 Q CA 1.069 56.836 55.803 -0.059 0.000 0.833 124 Q CB -0.132 28.551 28.738 -0.091 0.000 0.895 124 Q HN 0.275 nan 8.270 nan 0.000 0.427 125 L N 0.366 121.560 121.223 -0.049 0.000 2.021 125 L HA -0.269 4.071 4.340 0.000 0.000 0.215 125 L C 2.516 179.386 176.870 -0.000 0.000 1.074 125 L CA 1.933 56.762 54.840 -0.018 0.000 0.760 125 L CB -0.827 41.241 42.059 0.014 0.000 0.889 125 L HN 0.291 nan 8.230 nan 0.000 0.433 126 T N -1.295 113.258 114.554 -0.001 0.000 2.848 126 T HA -0.188 4.162 4.350 0.000 0.000 0.269 126 T C 1.668 176.367 174.700 -0.001 0.000 1.081 126 T CA 1.627 63.728 62.100 0.002 0.000 1.125 126 T CB -0.207 68.660 68.868 -0.002 0.000 0.848 126 T HN 0.298 nan 8.240 nan 0.000 0.503 127 S N -0.202 115.493 115.700 -0.009 0.000 2.597 127 S HA 0.418 4.888 4.470 0.000 0.000 0.224 127 S C 1.563 176.159 174.600 -0.007 0.000 0.955 127 S CA 0.225 58.419 58.200 -0.010 0.000 0.933 127 S CB 0.291 63.481 63.200 -0.018 0.000 0.788 127 S HN 0.727 nan 8.310 nan 0.000 0.488 128 G N 1.000 109.800 108.800 -0.000 0.000 2.147 128 G HA2 -0.115 3.845 3.960 0.000 0.000 0.244 128 G HA3 -0.115 3.845 3.960 0.000 0.000 0.244 128 G C 0.144 175.043 174.900 -0.001 0.000 1.005 128 G CA -0.150 44.954 45.100 0.007 0.000 0.713 128 G HN 0.881 nan 8.290 nan 0.000 0.515 129 G N -1.439 107.349 108.800 -0.020 0.000 2.612 129 G HA2 0.967 4.927 3.960 0.000 0.000 0.298 129 G HA3 0.967 4.927 3.960 0.000 0.000 0.298 129 G C -0.677 174.167 174.900 -0.094 0.000 1.336 129 G CA 0.079 45.152 45.100 -0.044 0.000 0.953 129 G HN 1.711 nan 8.290 nan 0.000 0.482 130 A N 0.434 123.169 122.820 -0.143 0.000 2.408 130 A HA 0.814 5.134 4.320 0.000 0.000 0.295 130 A C -0.528 176.883 177.584 -0.288 0.000 1.040 130 A CA -0.536 51.322 52.037 -0.299 0.000 0.707 130 A CB 1.746 20.435 19.000 -0.519 0.000 1.235 130 A HN 0.928 nan 8.150 nan 0.000 0.418 131 S N 0.982 116.509 115.700 -0.289 0.000 2.605 131 S HA 0.534 5.004 4.470 0.000 0.000 0.308 131 S C -0.536 173.926 174.600 -0.230 0.000 1.113 131 S CA -0.454 57.607 58.200 -0.232 0.000 1.049 131 S CB 1.468 64.572 63.200 -0.161 0.000 1.001 131 S HN 0.702 nan 8.310 nan 0.000 0.480 132 V N 4.071 123.860 119.914 -0.207 0.000 2.383 132 V HA 0.435 4.555 4.120 0.000 0.000 0.275 132 V C -0.077 176.063 176.094 0.078 0.000 1.036 132 V CA -0.604 61.668 62.300 -0.046 0.000 0.889 132 V CB 1.185 33.060 31.823 0.087 0.000 0.985 132 V HN 0.635 nan 8.190 nan 0.000 0.459 133 V N 4.338 124.319 119.914 0.112 0.000 2.483 133 V HA 0.446 4.566 4.120 0.000 0.000 0.295 133 V C -0.089 176.091 176.094 0.142 0.000 1.035 133 V CA -0.406 61.944 62.300 0.083 0.000 0.896 133 V CB 1.776 33.491 31.823 -0.180 0.000 0.986 133 V HN 1.013 nan 8.190 nan 0.000 0.447 134 c N 6.214 124.905 118.600 0.151 0.000 2.441 134 c HA 0.771 5.341 4.570 0.000 0.000 0.318 134 c C -1.036 173.112 174.090 0.097 0.000 1.222 134 c CA -0.616 55.745 56.329 0.053 0.000 1.474 134 c CB 0.489 42.977 42.510 -0.036 0.000 2.125 134 c HN 0.668 nan 8.230 nan 0.000 0.479 135 F N 6.067 126.127 119.950 0.184 0.000 2.458 135 F HA 0.609 5.136 4.527 0.000 0.000 0.336 135 F C -0.087 175.781 175.800 0.114 0.000 1.114 135 F CA -1.341 56.749 58.000 0.150 0.000 0.987 135 F CB 1.507 40.624 39.000 0.196 0.000 1.130 135 F HN 0.204 nan 8.300 nan 0.000 0.458 136 L N 4.267 125.698 121.223 0.347 0.000 2.313 136 L HA 0.358 4.698 4.340 0.000 0.000 0.273 136 L C -0.400 176.743 176.870 0.456 0.000 1.028 136 L CA -0.195 54.826 54.840 0.302 0.000 0.871 136 L CB 0.408 42.578 42.059 0.186 0.000 1.242 136 L HN 0.617 nan 8.230 nan 0.000 0.434 137 N N 3.767 122.662 118.700 0.325 0.000 2.443 137 N HA 0.299 5.039 4.740 0.000 0.000 0.295 137 N C -0.154 175.453 175.510 0.161 0.000 1.076 137 N CA -0.709 52.454 53.050 0.189 0.000 0.919 137 N CB 1.060 39.600 38.487 0.089 0.000 1.176 137 N HN 0.415 nan 8.380 nan 0.000 0.487 138 N N 1.422 120.111 118.700 -0.018 0.000 2.688 138 N HA -0.193 4.547 4.740 0.000 0.000 0.258 138 N C -1.275 174.272 175.510 0.061 0.000 1.016 138 N CA 0.834 53.858 53.050 -0.043 0.000 0.747 138 N CB -1.179 37.312 38.487 0.006 0.000 0.895 138 N HN 0.380 nan 8.380 nan 0.000 0.543 139 F N -2.104 117.913 119.950 0.112 0.000 2.523 139 F HA 0.523 5.050 4.527 0.000 0.000 0.329 139 F C 0.911 176.859 175.800 0.247 0.000 1.061 139 F CA -1.298 56.723 58.000 0.035 0.000 0.967 139 F CB 0.593 39.482 39.000 -0.185 0.000 1.218 139 F HN -0.005 nan 8.300 nan 0.000 0.480 140 Y N 0.910 121.465 120.300 0.425 0.000 2.430 140 Y HA 0.422 4.972 4.550 0.000 0.000 0.248 140 Y C -2.358 173.774 175.900 0.386 0.000 1.108 140 Y CA -0.818 57.522 58.100 0.400 0.000 1.264 140 Y CB 0.106 38.713 38.460 0.246 0.000 1.172 140 Y HN 0.373 nan 8.280 nan 0.000 0.520 141 P HA 0.173 nan 4.420 nan 0.000 0.283 141 P C -0.446 176.701 177.300 -0.255 0.000 1.271 141 P CA -0.355 62.351 63.100 -0.656 0.000 0.841 141 P CB 1.461 32.919 31.700 -0.404 0.000 1.122 142 K N -0.531 119.572 120.400 -0.495 0.000 2.504 142 K HA 0.045 4.365 4.320 0.000 0.000 0.195 142 K C -0.180 176.445 176.600 0.042 0.000 1.036 142 K CA 0.361 56.455 56.287 -0.321 0.000 0.984 142 K CB -0.274 31.552 32.500 -1.124 0.000 0.788 142 K HN 0.265 nan 8.250 nan 0.000 0.488 143 D N 1.840 122.185 120.400 -0.092 0.000 2.390 143 D HA 0.219 4.859 4.640 0.000 0.000 0.249 143 D C -0.269 175.990 176.300 -0.067 0.000 1.144 143 D CA 0.389 54.333 54.000 -0.093 0.000 0.880 143 D CB 1.230 41.932 40.800 -0.164 0.000 1.182 143 D HN 0.242 nan 8.370 nan 0.000 0.451 144 I N 1.375 121.938 120.570 -0.011 0.000 2.800 144 I HA 0.130 4.301 4.170 0.000 0.000 0.294 144 I C -1.816 174.327 176.117 0.043 0.000 1.538 144 I CA -0.691 60.582 61.300 -0.045 0.000 1.010 144 I CB 2.050 39.893 38.000 -0.261 0.000 1.381 144 I HN 0.162 nan 8.210 nan 0.000 0.462 145 N N 4.779 123.483 118.700 0.007 0.000 2.269 145 N HA 0.593 5.333 4.740 0.000 0.000 0.304 145 N C -1.645 173.871 175.510 0.011 0.000 1.072 145 N CA -0.404 52.673 53.050 0.046 0.000 0.802 145 N CB 3.105 41.606 38.487 0.025 0.000 1.348 145 N HN 0.283 nan 8.380 nan 0.000 0.484 146 V N 1.316 121.253 119.914 0.039 0.000 2.680 146 V HA 0.485 4.605 4.120 0.000 0.000 0.309 146 V C -0.837 175.254 176.094 -0.004 0.000 1.052 146 V CA -0.591 61.693 62.300 -0.028 0.000 0.908 146 V CB 2.017 33.824 31.823 -0.026 0.000 1.001 146 V HN 0.610 nan 8.190 nan 0.000 0.431 147 K N 5.116 125.458 120.400 -0.096 0.000 2.427 147 K HA 0.453 4.773 4.320 0.000 0.000 0.252 147 K C -1.993 174.533 176.600 -0.123 0.000 0.931 147 K CA -0.602 55.672 56.287 -0.022 0.000 0.793 147 K CB 1.698 34.191 32.500 -0.011 0.000 1.211 147 K HN 0.665 nan 8.250 nan 0.000 0.426 148 W N 2.745 124.053 121.300 0.013 0.000 2.551 148 W HA 0.453 5.113 4.660 0.000 0.000 0.330 148 W C -0.338 176.170 176.519 -0.018 0.000 1.063 148 W CA -0.494 56.859 57.345 0.013 0.000 1.222 148 W CB 1.597 31.076 29.460 0.032 0.000 1.349 148 W HN 0.308 nan 8.180 nan 0.000 0.536 149 K N 3.362 123.883 120.400 0.202 0.000 2.541 149 K HA 0.478 4.798 4.320 0.000 0.000 0.250 149 K C -1.133 175.448 176.600 -0.032 0.000 0.950 149 K CA -0.627 55.691 56.287 0.052 0.000 0.805 149 K CB 1.703 34.197 32.500 -0.010 0.000 1.166 149 K HN 0.350 nan 8.250 nan 0.000 0.430 150 I N 3.356 123.831 120.570 -0.158 0.000 2.330 150 I HA 0.113 4.283 4.170 0.000 0.000 0.289 150 I C -0.388 175.523 176.117 -0.343 0.000 1.001 150 I CA -0.335 60.709 61.300 -0.427 0.000 1.193 150 I CB 1.237 38.855 38.000 -0.636 0.000 1.345 150 I HN 0.689 nan 8.210 nan 0.000 0.461 151 D N 5.843 126.051 120.400 -0.320 0.000 2.697 151 D HA -0.193 4.447 4.640 0.000 0.000 0.238 151 D C 1.160 177.390 176.300 -0.117 0.000 1.152 151 D CA 1.405 55.296 54.000 -0.182 0.000 0.666 151 D CB -0.775 39.955 40.800 -0.116 0.000 1.037 151 D HN 1.140 nan 8.370 nan 0.000 0.423 152 G N -1.088 107.648 108.800 -0.107 0.000 2.284 152 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 152 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 152 G C 0.424 175.291 174.900 -0.056 0.000 0.997 152 G CA 0.646 45.704 45.100 -0.069 0.000 0.621 152 G HN 0.605 nan 8.290 nan 0.000 0.534 153 S N 0.802 116.460 115.700 -0.069 0.000 2.442 153 S HA 0.499 4.969 4.470 0.000 0.000 0.297 153 S C 0.117 174.695 174.600 -0.037 0.000 1.131 153 S CA -0.271 57.900 58.200 -0.048 0.000 1.092 153 S CB 1.899 65.071 63.200 -0.047 0.000 0.998 153 S HN 0.597 nan 8.310 nan 0.000 0.478 154 E N 2.098 122.294 120.200 -0.008 0.000 2.502 154 E HA -0.025 4.325 4.350 0.000 0.000 0.261 154 E C -0.058 176.560 176.600 0.030 0.000 0.974 154 E CA 0.029 56.444 56.400 0.025 0.000 0.936 154 E CB 0.466 30.184 29.700 0.029 0.000 0.926 154 E HN 0.330 nan 8.360 nan 0.000 0.459 155 R N 3.017 123.563 120.500 0.077 0.000 2.562 155 R HA 0.200 4.540 4.340 0.000 0.000 0.298 155 R C -0.135 176.217 176.300 0.087 0.000 0.961 155 R CA -0.125 56.009 56.100 0.057 0.000 0.881 155 R CB 1.332 31.657 30.300 0.042 0.000 1.159 155 R HN 0.740 nan 8.270 nan 0.000 0.450 156 Q N 1.221 121.047 119.800 0.043 0.000 2.384 156 Q HA 0.298 4.638 4.340 0.000 0.000 0.264 156 Q C -0.462 175.546 176.000 0.012 0.000 0.825 156 Q CA -0.108 55.724 55.803 0.048 0.000 0.984 156 Q CB 0.708 29.475 28.738 0.048 0.000 1.183 156 Q HN 0.519 nan 8.270 nan 0.000 0.537 157 N N 0.137 118.833 118.700 -0.006 0.000 2.514 157 N HA 0.316 5.056 4.740 0.000 0.000 0.277 157 N C 0.141 175.617 175.510 -0.056 0.000 1.126 157 N CA 1.227 54.266 53.050 -0.018 0.000 0.978 157 N CB 1.262 39.745 38.487 -0.006 0.000 1.106 157 N HN 0.337 nan 8.380 nan 0.000 0.461 158 G N 0.322 109.089 108.800 -0.055 0.000 2.160 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 158 G C -0.612 174.196 174.900 -0.153 0.000 1.022 158 G CA -0.049 44.999 45.100 -0.088 0.000 0.741 158 G HN 0.447 nan 8.290 nan 0.000 0.508 159 V N 1.297 121.137 119.914 -0.123 0.000 2.326 159 V HA 0.578 4.698 4.120 0.000 0.000 0.281 159 V C 0.475 176.548 176.094 -0.036 0.000 1.015 159 V CA -0.614 61.597 62.300 -0.148 0.000 0.823 159 V CB 1.452 33.206 31.823 -0.115 0.000 1.009 159 V HN 0.323 nan 8.190 nan 0.000 0.436 160 L N 5.430 126.629 121.223 -0.040 0.000 2.296 160 L HA 0.613 4.953 4.340 0.000 0.000 0.286 160 L C -0.110 176.752 176.870 -0.013 0.000 1.023 160 L CA -0.358 54.482 54.840 -0.000 0.000 0.812 160 L CB 1.527 43.583 42.059 -0.005 0.000 1.223 160 L HN 0.545 nan 8.230 nan 0.000 0.421 161 N N 1.352 120.026 118.700 -0.043 0.000 2.384 161 N HA 0.497 5.237 4.740 0.000 0.000 0.301 161 N C -1.057 174.238 175.510 -0.358 0.000 1.133 161 N CA -0.421 52.462 53.050 -0.277 0.000 0.853 161 N CB 2.274 40.454 38.487 -0.512 0.000 1.241 161 N HN 0.422 nan 8.380 nan 0.000 0.502 162 S N 0.463 115.858 115.700 -0.509 0.000 2.548 162 S HA 0.594 5.064 4.470 0.000 0.000 0.276 162 S C -1.785 172.639 174.600 -0.293 0.000 1.129 162 S CA -0.739 57.334 58.200 -0.211 0.000 0.931 162 S CB 0.740 63.924 63.200 -0.027 0.000 1.068 162 S HN 0.409 nan 8.310 nan 0.000 0.480 163 W N 3.282 124.660 121.300 0.131 0.000 2.632 163 W HA 0.352 5.012 4.660 0.000 0.000 0.328 163 W C 0.484 177.074 176.519 0.118 0.000 1.044 163 W CA -0.770 56.667 57.345 0.154 0.000 1.225 163 W CB 1.741 31.304 29.460 0.170 0.000 1.396 163 W HN 0.782 nan 8.180 nan 0.000 0.499 164 T N -1.048 113.683 114.554 0.294 0.000 2.874 164 T HA 0.218 4.568 4.350 0.000 0.000 0.281 164 T C 0.119 174.938 174.700 0.199 0.000 0.994 164 T CA -0.509 61.689 62.100 0.163 0.000 1.015 164 T CB 1.659 70.552 68.868 0.041 0.000 1.028 164 T HN 0.170 nan 8.240 nan 0.000 0.523 165 D N 0.284 120.741 120.400 0.095 0.000 2.414 165 D HA 0.149 4.789 4.640 0.000 0.000 0.251 165 D C 0.343 176.548 176.300 -0.158 0.000 1.252 165 D CA -0.352 53.690 54.000 0.071 0.000 0.999 165 D CB 0.395 41.216 40.800 0.036 0.000 1.093 165 D HN 0.705 nan 8.370 nan 0.000 0.515 166 Q N 0.713 120.313 119.800 -0.334 0.000 2.300 166 Q HA -0.037 4.303 4.340 0.000 0.000 0.280 166 Q C -0.283 175.500 176.000 -0.362 0.000 1.033 166 Q CA 0.127 55.471 55.803 -0.764 0.000 0.903 166 Q CB 0.564 28.982 28.738 -0.535 0.000 1.195 166 Q HN 0.295 nan 8.270 nan 0.000 0.386 167 D N 1.642 121.826 120.400 -0.360 0.000 2.425 167 D HA -0.035 4.605 4.640 0.000 0.000 0.247 167 D C 0.411 176.633 176.300 -0.130 0.000 1.147 167 D CA 0.179 54.062 54.000 -0.195 0.000 0.879 167 D CB 0.938 41.632 40.800 -0.177 0.000 1.179 167 D HN 0.706 nan 8.370 nan 0.000 0.456 168 S N 3.400 119.052 115.700 -0.080 0.000 2.603 168 S HA -0.000 4.470 4.470 0.000 0.000 0.220 168 S C 1.157 175.736 174.600 -0.035 0.000 0.967 168 S CA 0.067 58.242 58.200 -0.041 0.000 0.920 168 S CB 0.305 63.495 63.200 -0.018 0.000 0.773 168 S HN 0.371 nan 8.310 nan 0.000 0.529 169 K N 1.765 122.135 120.400 -0.050 0.000 2.202 169 K HA 0.103 4.423 4.320 0.000 0.000 0.201 169 K C 0.478 177.052 176.600 -0.043 0.000 1.051 169 K CA 1.288 57.551 56.287 -0.039 0.000 0.977 169 K CB -0.091 32.384 32.500 -0.042 0.000 0.792 169 K HN 0.694 nan 8.250 nan 0.000 0.469 170 D N -2.000 118.364 120.400 -0.060 0.000 2.563 170 D HA 0.097 4.737 4.640 0.000 0.000 0.256 170 D C -0.308 175.942 176.300 -0.084 0.000 1.400 170 D CA -0.121 53.843 54.000 -0.060 0.000 0.800 170 D CB 0.303 41.075 40.800 -0.045 0.000 1.145 170 D HN -0.147 nan 8.370 nan 0.000 0.501 171 S N -0.839 114.798 115.700 -0.105 0.000 3.382 171 S HA -0.191 4.279 4.470 0.000 0.000 0.293 171 S C 0.703 175.234 174.600 -0.116 0.000 1.262 171 S CA 1.290 59.409 58.200 -0.135 0.000 0.969 171 S CB -2.434 60.672 63.200 -0.157 0.000 1.136 171 S HN 0.907 nan 8.310 nan 0.000 0.635 172 T N -1.591 112.899 114.554 -0.107 0.000 2.880 172 T HA 0.770 5.120 4.350 0.000 0.000 0.279 172 T C -0.279 174.264 174.700 -0.262 0.000 0.990 172 T CA -0.550 61.552 62.100 0.003 0.000 0.938 172 T CB 0.948 69.810 68.868 -0.010 0.000 1.206 172 T HN 0.153 nan 8.240 nan 0.000 0.573 173 Y N -1.108 119.012 120.300 -0.301 0.000 2.602 173 Y HA 0.706 5.256 4.550 0.000 0.000 0.342 173 Y C 0.280 175.660 175.900 -0.867 0.000 1.029 173 Y CA -0.859 56.958 58.100 -0.472 0.000 1.080 173 Y CB 2.670 40.879 38.460 -0.419 0.000 1.284 173 Y HN 0.832 nan 8.280 nan 0.000 0.485 174 S N 2.174 117.680 115.700 -0.324 0.000 2.556 174 S HA 0.711 5.181 4.470 0.000 0.000 0.271 174 S C -1.531 173.164 174.600 0.159 0.000 1.135 174 S CA -0.850 57.262 58.200 -0.147 0.000 0.858 174 S CB 2.165 65.302 63.200 -0.104 0.000 1.114 174 S HN 0.603 nan 8.310 nan 0.000 0.468 175 M N 2.407 122.176 119.600 0.281 0.000 2.520 175 M HA 0.566 5.046 4.480 0.000 0.000 0.283 175 M C -1.739 174.607 176.300 0.076 0.000 1.237 175 M CA -0.452 54.897 55.300 0.081 0.000 0.885 175 M CB 2.169 34.778 32.600 0.014 0.000 1.727 175 M HN 0.810 nan 8.290 nan 0.000 0.468 176 S N 1.559 117.235 115.700 -0.039 0.000 2.521 176 S HA 0.707 5.178 4.470 0.000 0.000 0.295 176 S C -1.029 173.585 174.600 0.022 0.000 1.098 176 S CA -0.625 57.663 58.200 0.148 0.000 0.999 176 S CB 1.879 65.224 63.200 0.241 0.000 1.034 176 S HN 0.663 nan 8.310 nan 0.000 0.483 177 S N 1.741 117.535 115.700 0.158 0.000 2.552 177 S HA 0.681 5.151 4.470 0.000 0.000 0.314 177 S C -1.049 173.760 174.600 0.348 0.000 1.099 177 S CA -0.393 57.956 58.200 0.249 0.000 1.070 177 S CB 0.970 64.416 63.200 0.410 0.000 0.998 177 S HN 0.804 nan 8.310 nan 0.000 0.474 178 T N 5.452 120.085 114.554 0.131 0.000 2.815 178 T HA 0.393 4.743 4.350 0.000 0.000 0.289 178 T C -0.963 173.573 174.700 -0.273 0.000 1.000 178 T CA -0.422 61.661 62.100 -0.028 0.000 0.958 178 T CB 0.924 69.774 68.868 -0.031 0.000 0.944 178 T HN 0.541 nan 8.240 nan 0.000 0.442 179 L N 4.288 125.151 121.223 -0.600 0.000 2.264 179 L HA 0.631 4.971 4.340 0.000 0.000 0.289 179 L C -0.354 176.292 176.870 -0.373 0.000 1.044 179 L CA 0.209 54.633 54.840 -0.693 0.000 0.807 179 L CB 0.744 42.044 42.059 -1.266 0.000 1.192 179 L HN 0.527 nan 8.230 nan 0.000 0.425 180 T N 6.690 121.100 114.554 -0.239 0.000 2.791 180 T HA 0.726 5.076 4.350 0.000 0.000 0.288 180 T C -0.509 174.132 174.700 -0.098 0.000 0.999 180 T CA -0.275 61.732 62.100 -0.156 0.000 0.952 180 T CB 0.898 69.698 68.868 -0.114 0.000 0.938 180 T HN 0.389 nan 8.240 nan 0.000 0.444 181 L N 1.879 123.061 121.223 -0.068 0.000 2.283 181 L HA 0.724 5.064 4.340 0.000 0.000 0.259 181 L C 0.890 177.771 176.870 0.018 0.000 1.027 181 L CA -1.055 53.793 54.840 0.013 0.000 0.828 181 L CB 1.170 43.297 42.059 0.114 0.000 1.380 181 L HN 0.655 nan 8.230 nan 0.000 0.425 182 T N -2.492 112.095 114.554 0.055 0.000 2.828 182 T HA 0.194 4.544 4.350 0.000 0.000 0.290 182 T C 1.044 175.803 174.700 0.100 0.000 1.019 182 T CA -0.096 62.035 62.100 0.051 0.000 1.031 182 T CB 0.670 69.568 68.868 0.050 0.000 1.001 182 T HN 0.694 nan 8.240 nan 0.000 0.531 183 K N 0.712 121.164 120.400 0.085 0.000 2.032 183 K HA -0.192 4.128 4.320 0.000 0.000 0.209 183 K C 1.564 178.271 176.600 0.179 0.000 1.048 183 K CA 2.249 58.623 56.287 0.145 0.000 0.927 183 K CB -0.453 32.104 32.500 0.095 0.000 0.712 183 K HN 0.704 nan 8.250 nan 0.000 0.441 184 D N 0.518 120.983 120.400 0.108 0.000 2.103 184 D HA -0.217 4.423 4.640 0.000 0.000 0.190 184 D C 1.826 178.184 176.300 0.096 0.000 0.997 184 D CA 1.669 55.716 54.000 0.079 0.000 0.833 184 D CB -0.366 40.463 40.800 0.048 0.000 0.961 184 D HN 0.328 nan 8.370 nan 0.000 0.447 185 E N -0.540 119.735 120.200 0.125 0.000 2.097 185 E HA -0.245 4.105 4.350 0.000 0.000 0.196 185 E C 2.023 178.801 176.600 0.296 0.000 1.000 185 E CA 1.054 57.556 56.400 0.170 0.000 0.804 185 E CB -0.497 29.304 29.700 0.169 0.000 0.740 185 E HN 0.470 nan 8.360 nan 0.000 0.454 186 Y N 1.092 121.499 120.300 0.179 0.000 2.242 186 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 186 Y C 1.847 177.896 175.900 0.248 0.000 1.137 186 Y CA 1.768 60.022 58.100 0.256 0.000 1.181 186 Y CB -0.086 38.438 38.460 0.106 0.000 0.989 186 Y HN 0.021 nan 8.280 nan 0.000 0.527 187 E N 1.068 121.284 120.200 0.028 0.000 2.058 187 E HA -0.210 4.140 4.350 0.000 0.000 0.194 187 E C 1.322 177.846 176.600 -0.127 0.000 0.997 187 E CA 1.644 57.986 56.400 -0.096 0.000 0.801 187 E CB -0.479 29.216 29.700 -0.008 0.000 0.746 187 E HN 0.658 nan 8.360 nan 0.000 0.450 188 R N 1.095 121.506 120.500 -0.149 0.000 4.263 188 R HA 0.166 4.506 4.340 0.000 0.000 0.248 188 R C -0.218 175.755 176.300 -0.545 0.000 1.796 188 R CA 0.134 56.063 56.100 -0.285 0.000 1.518 188 R CB -0.276 29.846 30.300 -0.296 0.000 1.342 188 R HN 0.026 nan 8.270 nan 0.000 0.706 189 H N -0.204 118.810 119.070 -0.093 0.000 3.094 189 H HA 0.202 4.758 4.556 0.000 0.000 0.346 189 H C -0.356 174.880 175.328 -0.153 0.000 1.238 189 H CA -0.948 55.004 56.048 -0.159 0.000 1.209 189 H CB 1.754 31.369 29.762 -0.245 0.000 1.911 189 H HN 0.076 nan 8.280 nan 0.000 0.540 190 N N 0.264 118.933 118.700 -0.050 0.000 2.591 190 N HA -0.033 4.707 4.740 0.000 0.000 0.200 190 N C 0.459 175.905 175.510 -0.106 0.000 1.040 190 N CA 0.487 53.506 53.050 -0.053 0.000 0.911 190 N CB 0.278 38.736 38.487 -0.048 0.000 1.259 190 N HN 0.501 nan 8.380 nan 0.000 0.438 191 S N 0.133 115.701 115.700 -0.220 0.000 2.541 191 S HA 0.562 5.032 4.470 0.000 0.000 0.283 191 S C -1.101 173.227 174.600 -0.453 0.000 1.196 191 S CA -0.586 57.455 58.200 -0.265 0.000 1.062 191 S CB 0.854 63.951 63.200 -0.172 0.000 1.009 191 S HN 0.138 nan 8.310 nan 0.000 0.502 192 Y N 0.929 120.969 120.300 -0.434 0.000 2.361 192 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 192 Y C 0.558 176.398 175.900 -0.099 0.000 0.965 192 Y CA -0.553 57.418 58.100 -0.214 0.000 1.091 192 Y CB 2.400 40.734 38.460 -0.210 0.000 1.182 192 Y HN 0.951 nan 8.280 nan 0.000 0.450 193 T N 0.261 114.885 114.554 0.117 0.000 2.900 193 T HA 0.571 4.921 4.350 0.000 0.000 0.295 193 T C -1.309 173.282 174.700 -0.181 0.000 1.044 193 T CA -0.706 61.388 62.100 -0.009 0.000 0.995 193 T CB 1.388 70.224 68.868 -0.053 0.000 1.072 193 T HN 0.806 nan 8.240 nan 0.000 0.473 194 c N 3.692 122.072 118.600 -0.366 0.000 2.345 194 c HA 0.709 5.279 4.570 0.000 0.000 0.323 194 c C -0.532 173.328 174.090 -0.384 0.000 1.276 194 c CA -0.286 55.620 56.329 -0.705 0.000 1.543 194 c CB -0.185 41.802 42.510 -0.872 0.000 2.211 194 c HN 1.006 nan 8.230 nan 0.000 0.493 195 E N 3.846 123.843 120.200 -0.339 0.000 2.176 195 E HA 0.613 4.963 4.350 0.000 0.000 0.267 195 E C -0.777 175.726 176.600 -0.163 0.000 0.893 195 E CA -0.366 55.919 56.400 -0.192 0.000 0.761 195 E CB 1.986 31.609 29.700 -0.128 0.000 1.133 195 E HN 0.815 nan 8.360 nan 0.000 0.409 196 A N 2.340 125.086 122.820 -0.124 0.000 2.287 196 A HA 0.518 4.838 4.320 0.000 0.000 0.317 196 A C -0.257 177.287 177.584 -0.067 0.000 1.220 196 A CA -0.738 51.236 52.037 -0.105 0.000 0.835 196 A CB 0.703 19.631 19.000 -0.120 0.000 1.180 196 A HN 0.539 nan 8.150 nan 0.000 0.500 197 T N 1.175 115.699 114.554 -0.050 0.000 2.758 197 T HA 0.600 4.950 4.350 0.000 0.000 0.285 197 T C -0.544 174.160 174.700 0.007 0.000 0.981 197 T CA -0.377 61.710 62.100 -0.021 0.000 0.965 197 T CB 0.708 69.560 68.868 -0.027 0.000 0.927 197 T HN 0.716 nan 8.240 nan 0.000 0.448 198 H N 2.403 121.413 119.070 -0.099 0.000 2.894 198 H HA 0.261 4.817 4.556 0.000 0.000 0.367 198 H C 0.867 176.160 175.328 -0.059 0.000 1.144 198 H CA -0.822 55.161 56.048 -0.108 0.000 1.180 198 H CB 2.180 31.855 29.762 -0.146 0.000 1.758 198 H HN 0.754 nan 8.280 nan 0.000 0.541 199 K N 0.923 121.082 120.400 -0.402 0.000 2.293 199 K HA -0.143 4.177 4.320 0.000 0.000 0.204 199 K C 1.020 177.618 176.600 -0.003 0.000 1.045 199 K CA 2.165 58.331 56.287 -0.203 0.000 0.933 199 K CB -0.262 32.072 32.500 -0.276 0.000 0.736 199 K HN 0.489 nan 8.250 nan 0.000 0.463 200 T N -2.244 112.450 114.554 0.233 0.000 3.113 200 T HA -0.021 4.329 4.350 0.000 0.000 0.263 200 T C 0.648 175.421 174.700 0.121 0.000 1.143 200 T CA 0.328 62.565 62.100 0.228 0.000 1.090 200 T CB 0.017 69.068 68.868 0.304 0.000 0.922 200 T HN 0.225 nan 8.240 nan 0.000 0.521 201 S N 0.241 115.996 115.700 0.091 0.000 2.584 201 S HA 0.395 4.865 4.470 0.000 0.000 0.280 201 S C 0.961 175.575 174.600 0.024 0.000 1.162 201 S CA -0.028 58.200 58.200 0.047 0.000 0.951 201 S CB 1.368 64.593 63.200 0.042 0.000 1.108 201 S HN 0.357 nan 8.310 nan 0.000 0.464 202 T N 1.652 116.213 114.554 0.011 0.000 2.788 202 T HA 0.067 4.417 4.350 0.000 0.000 0.268 202 T C 0.887 175.586 174.700 -0.002 0.000 1.044 202 T CA 1.112 63.212 62.100 0.000 0.000 1.139 202 T CB -0.334 68.533 68.868 -0.002 0.000 0.867 202 T HN 0.465 nan 8.240 nan 0.000 0.454 203 S N 3.701 119.401 115.700 0.000 0.000 2.565 203 S HA 0.460 4.930 4.470 0.000 0.000 0.274 203 S C -2.270 172.325 174.600 -0.007 0.000 1.309 203 S CA -1.164 57.033 58.200 -0.005 0.000 1.043 203 S CB 1.160 64.357 63.200 -0.005 0.000 0.939 203 S HN 0.459 nan 8.310 nan 0.000 0.504 204 P HA 0.339 nan 4.420 nan 0.000 0.277 204 P C -0.892 176.390 177.300 -0.030 0.000 1.240 204 P CA -0.477 62.609 63.100 -0.024 0.000 0.798 204 P CB 0.594 32.274 31.700 -0.034 0.000 0.979 205 I N 2.097 122.645 120.570 -0.038 0.000 2.342 205 I HA 0.236 4.406 4.170 0.000 0.000 0.291 205 I C 0.551 176.631 176.117 -0.062 0.000 1.010 205 I CA -0.748 60.527 61.300 -0.042 0.000 1.308 205 I CB 1.308 39.284 38.000 -0.041 0.000 1.400 205 I HN 0.146 nan 8.210 nan 0.000 0.488 206 V N 3.800 123.680 119.914 -0.058 0.000 2.656 206 V HA 0.693 4.813 4.120 0.000 0.000 0.307 206 V C -0.715 175.339 176.094 -0.066 0.000 1.051 206 V CA -0.716 61.539 62.300 -0.074 0.000 0.893 206 V CB 2.021 33.806 31.823 -0.064 0.000 0.999 206 V HN 0.568 nan 8.190 nan 0.000 0.426 207 K N 2.743 123.092 120.400 -0.085 0.000 2.464 207 K HA 0.847 5.167 4.320 0.000 0.000 0.253 207 K C -0.784 175.791 176.600 -0.041 0.000 0.933 207 K CA -0.267 55.983 56.287 -0.063 0.000 0.801 207 K CB 2.353 34.803 32.500 -0.083 0.000 1.271 207 K HN 1.218 nan 8.250 nan 0.000 0.430 208 S N 0.559 116.272 115.700 0.021 0.000 2.643 208 S HA 0.822 5.292 4.470 0.000 0.000 0.270 208 S C -1.096 173.621 174.600 0.195 0.000 1.166 208 S CA -1.036 57.216 58.200 0.087 0.000 0.815 208 S CB 1.387 64.589 63.200 0.003 0.000 1.139 208 S HN 0.557 nan 8.310 nan 0.000 0.472 209 F N -0.866 119.132 119.950 0.080 0.000 2.654 209 F HA 0.821 5.348 4.527 0.000 0.000 0.308 209 F C -1.819 174.069 175.800 0.148 0.000 1.108 209 F CA -0.979 57.070 58.000 0.081 0.000 0.957 209 F CB 0.899 39.936 39.000 0.061 0.000 1.309 209 F HN 0.496 nan 8.300 nan 0.000 0.446 210 N N 1.745 120.493 118.700 0.081 0.000 2.421 210 N HA 0.355 5.095 4.740 0.000 0.000 0.285 210 N C 0.556 176.186 175.510 0.200 0.000 1.027 210 N CA -0.831 52.222 53.050 0.005 0.000 0.918 210 N CB 1.908 40.418 38.487 0.037 0.000 1.152 210 N HN 0.785 nan 8.380 nan 0.000 0.485 211 R N 1.669 122.251 120.500 0.138 0.000 2.316 211 R HA -0.129 4.211 4.340 0.000 0.000 0.232 211 R C -0.051 176.357 176.300 0.180 0.000 1.137 211 R CA 1.042 57.292 56.100 0.250 0.000 1.012 211 R CB -0.296 30.006 30.300 0.003 0.000 0.859 211 R HN 0.797 nan 8.270 nan 0.000 0.474 212 N N 0.000 118.776 118.700 0.127 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.103 53.050 0.089 0.000 0.885 212 N CB 0.000 38.515 38.487 0.046 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667