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 1zso_1_A DATA FIRST_RESID 2 DATA SEQUENCE KNTVVRIKAE LENVKRLFCD DEYLWIFNIR DSTSSLTRDN IQFRKTDILE DATA SEQUENCE IPNSRGTANF XIKWTEYPKY STINFVNTKN SCSYEEVNNN EWRDFASFEC DATA SEQUENCE RGIELIDFFP SNNFIVEDTK GKLYYDVNLS DQNWCDYNEE HEXCVGIYNL DATA SEQUENCE EYEVN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 3 N N 1.382 120.067 118.700 -0.025 0.000 2.479 3 N HA 0.279 5.019 4.740 -0.000 0.000 0.257 3 N C -0.180 175.329 175.510 -0.002 0.000 1.232 3 N CA 0.106 53.139 53.050 -0.028 0.000 0.920 3 N CB 1.215 39.659 38.487 -0.071 0.000 1.105 3 N HN 0.661 nan 8.380 nan 0.000 0.444 4 T N 0.736 115.308 114.554 0.030 0.000 2.845 4 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 4 T C 0.108 174.879 174.700 0.118 0.000 0.980 4 T CA -0.508 61.625 62.100 0.056 0.000 1.071 4 T CB 0.965 69.853 68.868 0.032 0.000 0.941 4 T HN 0.055 nan 8.240 nan 0.000 0.487 5 V N 3.413 123.393 119.914 0.111 0.000 2.531 5 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 5 V C -0.178 176.027 176.094 0.185 0.000 1.034 5 V CA -0.888 61.490 62.300 0.130 0.000 0.865 5 V CB 2.064 33.930 31.823 0.071 0.000 0.995 5 V HN 0.713 nan 8.190 nan 0.000 0.424 6 V N 6.182 126.249 119.914 0.255 0.000 2.406 6 V HA 0.464 4.584 4.120 -0.000 0.000 0.272 6 V C 0.353 176.607 176.094 0.265 0.000 1.043 6 V CA -0.457 61.969 62.300 0.210 0.000 0.915 6 V CB 1.027 32.909 31.823 0.099 0.000 0.988 6 V HN 0.778 nan 8.190 nan 0.000 0.466 7 R N 5.456 126.131 120.500 0.292 0.000 2.664 7 R HA 0.782 5.122 4.340 -0.000 0.000 0.286 7 R C -0.561 176.034 176.300 0.492 0.000 0.967 7 R CA -0.644 55.705 56.100 0.415 0.000 0.933 7 R CB 2.319 32.872 30.300 0.423 0.000 1.146 7 R HN 0.812 nan 8.270 nan 0.000 0.468 8 I N -2.166 118.618 120.570 0.358 0.000 3.264 8 I HA 0.664 4.834 4.170 -0.000 0.000 0.315 8 I C -1.327 174.584 176.117 -0.342 0.000 1.154 8 I CA -1.065 60.235 61.300 0.001 0.000 0.962 8 I CB 2.737 40.555 38.000 -0.304 0.000 1.265 8 I HN 0.482 nan 8.210 nan 0.000 0.463 9 K N 2.259 122.217 120.400 -0.735 0.000 2.561 9 K HA 0.812 5.131 4.320 -0.000 0.000 0.254 9 K C -2.126 174.118 176.600 -0.593 0.000 0.942 9 K CA -0.357 55.475 56.287 -0.759 0.000 0.818 9 K CB 2.317 33.973 32.500 -1.406 0.000 1.306 9 K HN 1.108 nan 8.250 nan 0.000 0.435 10 A N 3.050 125.635 122.820 -0.392 0.000 2.609 10 A HA 0.491 4.811 4.320 -0.000 0.000 0.291 10 A C -1.654 175.920 177.584 -0.017 0.000 1.096 10 A CA -0.870 51.031 52.037 -0.228 0.000 0.684 10 A CB 1.423 20.232 19.000 -0.319 0.000 1.282 10 A HN 0.742 nan 8.150 nan 0.000 0.412 11 E N 0.975 121.183 120.200 0.012 0.000 2.130 11 E HA 0.484 4.833 4.350 -0.000 0.000 0.284 11 E C -1.080 175.577 176.600 0.095 0.000 1.018 11 E CA -0.103 56.353 56.400 0.093 0.000 0.817 11 E CB 1.040 30.831 29.700 0.151 0.000 1.078 11 E HN 0.464 nan 8.360 nan 0.000 0.396 12 L N 2.648 123.928 121.223 0.095 0.000 2.322 12 L HA 0.419 4.759 4.340 -0.000 0.000 0.279 12 L C 0.145 177.070 176.870 0.091 0.000 1.036 12 L CA -0.567 54.308 54.840 0.058 0.000 0.807 12 L CB 1.295 43.400 42.059 0.077 0.000 1.226 12 L HN 0.548 nan 8.230 nan 0.000 0.433 13 E N 3.228 123.471 120.200 0.073 0.000 2.165 13 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 13 E C -0.600 176.033 176.600 0.054 0.000 0.889 13 E CA -0.578 55.885 56.400 0.105 0.000 0.756 13 E CB 0.779 30.603 29.700 0.207 0.000 1.131 13 E HN 0.615 nan 8.360 nan 0.000 0.411 14 N N 1.897 120.625 118.700 0.046 0.000 2.716 14 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 14 N C -1.136 174.401 175.510 0.045 0.000 1.033 14 N CA 0.775 53.844 53.050 0.031 0.000 0.727 14 N CB -1.068 37.430 38.487 0.017 0.000 0.950 14 N HN 0.169 nan 8.380 nan 0.000 0.541 15 V N 0.563 120.507 119.914 0.051 0.000 2.384 15 V HA 0.150 4.269 4.120 -0.000 0.000 0.287 15 V C 1.494 177.620 176.094 0.053 0.000 1.020 15 V CA -0.601 61.740 62.300 0.069 0.000 0.850 15 V CB 2.202 34.067 31.823 0.069 0.000 0.987 15 V HN 0.171 nan 8.190 nan 0.000 0.436 16 K N 4.770 125.204 120.400 0.057 0.000 2.031 16 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 16 K C 0.595 177.215 176.600 0.034 0.000 1.049 16 K CA 0.977 57.281 56.287 0.029 0.000 0.939 16 K CB 0.323 32.834 32.500 0.018 0.000 0.717 16 K HN 0.784 nan 8.250 nan 0.000 0.438 17 R N -0.206 120.343 120.500 0.083 0.000 2.629 17 R HA 0.339 4.678 4.340 -0.000 0.000 0.266 17 R C -1.819 174.629 176.300 0.247 0.000 1.051 17 R CA -0.970 55.208 56.100 0.129 0.000 0.895 17 R CB 0.699 31.024 30.300 0.040 0.000 1.246 17 R HN -0.016 nan 8.270 nan 0.000 0.459 18 L N 3.428 124.820 121.223 0.281 0.000 2.296 18 L HA 0.721 5.061 4.340 -0.000 0.000 0.286 18 L C -1.368 175.790 176.870 0.480 0.000 1.023 18 L CA -0.301 54.679 54.840 0.233 0.000 0.812 18 L CB 1.119 43.199 42.059 0.034 0.000 1.223 18 L HN 0.727 nan 8.230 nan 0.000 0.421 19 F N 3.283 123.336 119.950 0.171 0.000 2.869 19 F HA 0.903 5.430 4.527 -0.000 0.000 0.325 19 F C -0.811 175.125 175.800 0.226 0.000 1.184 19 F CA -1.182 56.956 58.000 0.231 0.000 0.951 19 F CB 0.671 39.732 39.000 0.101 0.000 1.421 19 F HN 0.741 nan 8.300 nan 0.000 0.501 20 C N -0.397 118.968 119.300 0.108 0.000 3.288 20 C HA 0.864 5.324 4.460 -0.000 0.000 0.318 20 C C -1.408 173.590 174.990 0.014 0.000 1.356 20 C CA -0.288 58.650 59.018 -0.134 0.000 1.359 20 C CB 1.289 28.789 27.740 -0.400 0.000 1.688 20 C HN 1.181 nan 8.230 nan 0.000 0.467 21 D N -0.425 119.974 120.400 -0.003 0.000 2.712 21 D HA 0.348 4.988 4.640 -0.000 0.000 0.252 21 D C 0.368 176.693 176.300 0.042 0.000 1.123 21 D CA -0.280 53.758 54.000 0.063 0.000 1.109 21 D CB -0.016 40.836 40.800 0.086 0.000 1.313 21 D HN 0.451 nan 8.370 nan 0.000 0.629 22 D N -0.451 119.971 120.400 0.038 0.000 2.190 22 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 22 D C 1.234 177.551 176.300 0.027 0.000 0.992 22 D CA 1.141 55.157 54.000 0.027 0.000 0.854 22 D CB 0.082 40.898 40.800 0.027 0.000 0.936 22 D HN 0.510 nan 8.370 nan 0.000 0.462 23 E N -0.841 119.361 120.200 0.003 0.000 2.481 23 E HA -0.078 4.271 4.350 -0.000 0.000 0.195 23 E C 0.173 176.703 176.600 -0.117 0.000 1.047 23 E CA -0.335 56.041 56.400 -0.040 0.000 0.867 23 E CB 0.105 29.776 29.700 -0.049 0.000 0.858 23 E HN 0.325 nan 8.360 nan 0.000 0.513 24 Y N 1.566 121.716 120.300 -0.250 0.000 2.717 24 Y HA -0.017 4.533 4.550 -0.000 0.000 0.330 24 Y C -0.184 175.387 175.900 -0.548 0.000 1.217 24 Y CA -0.207 57.607 58.100 -0.478 0.000 1.506 24 Y CB 0.329 38.412 38.460 -0.629 0.000 1.268 24 Y HN -0.059 nan 8.280 nan 0.000 0.561 25 L N 8.229 128.628 121.223 -1.374 0.000 2.261 25 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 25 L C -1.510 174.646 176.870 -1.191 0.000 1.059 25 L CA -0.489 53.769 54.840 -0.969 0.000 0.816 25 L CB -0.126 41.542 42.059 -0.652 0.000 1.191 25 L HN 0.604 nan 8.230 nan 0.000 0.431 26 W N 6.606 127.540 121.300 -0.610 0.000 2.311 26 W HA 0.523 5.183 4.660 -0.000 0.000 0.310 26 W C -0.251 175.924 176.519 -0.573 0.000 1.274 26 W CA -0.211 56.802 57.345 -0.553 0.000 1.215 26 W CB 0.534 29.544 29.460 -0.749 0.000 1.227 26 W HN 0.302 nan 8.180 nan 0.000 0.523 27 I N 4.340 124.696 120.570 -0.357 0.000 2.447 27 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 27 I C -0.919 175.021 176.117 -0.296 0.000 1.023 27 I CA -0.859 60.286 61.300 -0.259 0.000 1.083 27 I CB 0.980 38.829 38.000 -0.252 0.000 1.245 27 I HN 0.183 nan 8.210 nan 0.000 0.434 28 F N 3.329 123.409 119.950 0.217 0.000 2.613 28 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 28 F C -0.083 175.872 175.800 0.258 0.000 1.075 28 F CA -0.908 57.264 58.000 0.288 0.000 0.945 28 F CB 1.629 40.725 39.000 0.160 0.000 1.310 28 F HN 0.312 nan 8.300 nan 0.000 0.467 29 N N 2.580 121.616 118.700 0.560 0.000 2.456 29 N HA 0.675 5.415 4.740 -0.000 0.000 0.288 29 N C -0.854 174.834 175.510 0.298 0.000 1.059 29 N CA -0.384 52.889 53.050 0.372 0.000 0.946 29 N CB 1.676 40.390 38.487 0.378 0.000 1.150 29 N HN 0.673 nan 8.380 nan 0.000 0.479 30 I N -2.126 118.594 120.570 0.250 0.000 3.145 30 I HA 0.726 4.896 4.170 -0.000 0.000 0.313 30 I C -0.621 175.665 176.117 0.281 0.000 1.122 30 I CA -1.151 60.290 61.300 0.235 0.000 0.987 30 I CB 2.662 40.792 38.000 0.218 0.000 1.236 30 I HN 0.301 nan 8.210 nan 0.000 0.453 31 R N 1.577 122.207 120.500 0.218 0.000 2.698 31 R HA 0.287 4.627 4.340 -0.000 0.000 0.275 31 R C -1.438 174.772 176.300 -0.150 0.000 1.001 31 R CA -0.574 55.530 56.100 0.007 0.000 0.896 31 R CB 1.636 31.919 30.300 -0.029 0.000 1.218 31 R HN 0.821 nan 8.270 nan 0.000 0.462 32 D N 1.274 121.200 120.400 -0.789 0.000 2.458 32 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 32 D C 0.634 176.718 176.300 -0.360 0.000 1.146 32 D CA 0.482 53.909 54.000 -0.954 0.000 0.877 32 D CB 1.369 41.307 40.800 -1.435 0.000 1.176 32 D HN 0.593 nan 8.370 nan 0.000 0.461 33 S N 1.306 116.908 115.700 -0.163 0.000 2.515 33 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 33 S C 1.439 175.977 174.600 -0.104 0.000 0.987 33 S CA 1.044 59.194 58.200 -0.082 0.000 0.936 33 S CB -0.287 62.910 63.200 -0.005 0.000 0.766 33 S HN 0.589 nan 8.310 nan 0.000 0.528 34 T N -1.389 113.071 114.554 -0.156 0.000 3.040 34 T HA 0.448 4.798 4.350 -0.000 0.000 0.266 34 T C 0.385 174.989 174.700 -0.161 0.000 1.005 34 T CA 0.221 62.242 62.100 -0.132 0.000 0.906 34 T CB 0.104 68.908 68.868 -0.106 0.000 1.082 34 T HN 0.563 nan 8.240 nan 0.000 0.531 35 S N 0.277 115.844 115.700 -0.223 0.000 2.672 35 S HA 0.482 4.952 4.470 -0.000 0.000 0.271 35 S C 0.812 175.283 174.600 -0.216 0.000 1.171 35 S CA 0.085 58.164 58.200 -0.203 0.000 0.817 35 S CB 1.012 64.081 63.200 -0.219 0.000 1.150 35 S HN 0.345 nan 8.310 nan 0.000 0.478 36 S N 0.214 115.817 115.700 -0.161 0.000 2.561 36 S HA 0.229 4.699 4.470 -0.000 0.000 0.225 36 S C 0.698 175.204 174.600 -0.157 0.000 0.977 36 S CA -0.261 57.861 58.200 -0.130 0.000 0.926 36 S CB -0.957 62.197 63.200 -0.076 0.000 0.769 36 S HN 0.599 nan 8.310 nan 0.000 0.533 37 L N 2.944 124.017 121.223 -0.250 0.000 2.485 37 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 37 L C 0.823 177.517 176.870 -0.294 0.000 1.207 37 L CA 0.046 54.741 54.840 -0.242 0.000 0.855 37 L CB 0.386 42.259 42.059 -0.310 0.000 1.114 37 L HN 0.386 nan 8.230 nan 0.000 0.485 38 T N 0.676 115.240 114.554 0.017 0.000 2.901 38 T HA 0.746 5.096 4.350 -0.000 0.000 0.293 38 T C -0.712 174.230 174.700 0.404 0.000 1.084 38 T CA -1.079 61.125 62.100 0.174 0.000 1.008 38 T CB 2.475 71.413 68.868 0.117 0.000 1.170 38 T HN 0.510 nan 8.240 nan 0.000 0.509 39 R N 0.769 121.524 120.500 0.425 0.000 2.533 39 R HA 0.563 4.903 4.340 -0.000 0.000 0.288 39 R C -1.892 174.537 176.300 0.215 0.000 1.039 39 R CA -0.325 55.957 56.100 0.303 0.000 0.909 39 R CB 1.318 31.785 30.300 0.278 0.000 1.195 39 R HN 0.746 nan 8.270 nan 0.000 0.438 40 D N 2.172 122.661 120.400 0.149 0.000 2.229 40 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 40 D C -0.134 176.197 176.300 0.052 0.000 1.027 40 D CA -0.012 54.052 54.000 0.107 0.000 0.923 40 D CB 1.071 41.907 40.800 0.061 0.000 1.174 40 D HN 0.600 nan 8.370 nan 0.000 0.443 41 N N 0.543 119.246 118.700 0.004 0.000 2.740 41 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 41 N C -0.668 174.841 175.510 -0.001 0.000 1.062 41 N CA 0.245 53.248 53.050 -0.078 0.000 0.704 41 N CB -1.508 36.886 38.487 -0.155 0.000 0.968 41 N HN 0.549 nan 8.380 nan 0.000 0.547 42 I N -2.404 118.190 120.570 0.040 0.000 2.779 42 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 42 I C 0.361 176.519 176.117 0.069 0.000 1.134 42 I CA -0.026 61.288 61.300 0.024 0.000 1.398 42 I CB 0.779 38.593 38.000 -0.311 0.000 1.404 42 I HN 0.138 nan 8.210 nan 0.000 0.587 43 Q N 4.579 124.477 119.800 0.163 0.000 2.289 43 Q HA 0.646 4.986 4.340 -0.000 0.000 0.270 43 Q C -1.435 174.776 176.000 0.352 0.000 1.038 43 Q CA -0.586 55.297 55.803 0.133 0.000 0.812 43 Q CB 2.571 31.334 28.738 0.042 0.000 1.300 43 Q HN 0.718 nan 8.270 nan 0.000 0.427 44 F N -1.519 118.559 119.950 0.213 0.000 2.713 44 F HA 0.701 5.228 4.527 -0.000 0.000 0.311 44 F C -1.376 174.624 175.800 0.334 0.000 1.141 44 F CA -1.256 56.910 58.000 0.277 0.000 0.939 44 F CB 1.288 40.504 39.000 0.359 0.000 1.325 44 F HN 0.265 nan 8.300 nan 0.000 0.453 45 R N 1.046 121.806 120.500 0.434 0.000 2.720 45 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 45 R C 0.628 177.267 176.300 0.566 0.000 0.991 45 R CA -0.834 55.507 56.100 0.402 0.000 1.010 45 R CB 1.932 32.347 30.300 0.192 0.000 1.141 45 R HN 0.913 nan 8.270 nan 0.000 0.494 46 K N -0.548 120.119 120.400 0.445 0.000 2.442 46 K HA -0.079 4.240 4.320 -0.000 0.000 0.198 46 K C 0.932 177.641 176.600 0.182 0.000 1.042 46 K CA 1.746 58.193 56.287 0.266 0.000 0.958 46 K CB 0.083 32.427 32.500 -0.260 0.000 0.766 46 K HN 0.648 nan 8.250 nan 0.000 0.474 47 T N -2.046 112.607 114.554 0.166 0.000 3.060 47 T HA 0.049 4.399 4.350 -0.000 0.000 0.249 47 T C 0.049 174.826 174.700 0.129 0.000 1.079 47 T CA -0.476 61.695 62.100 0.119 0.000 1.013 47 T CB -0.169 68.749 68.868 0.083 0.000 0.975 47 T HN 0.036 nan 8.240 nan 0.000 0.518 48 D N 1.815 122.323 120.400 0.181 0.000 2.488 48 D HA 0.234 4.874 4.640 -0.000 0.000 0.238 48 D C -0.254 176.110 176.300 0.105 0.000 1.138 48 D CA 0.332 54.424 54.000 0.153 0.000 0.873 48 D CB 0.675 41.605 40.800 0.215 0.000 1.183 48 D HN 0.417 nan 8.370 nan 0.000 0.458 49 I N 3.132 123.741 120.570 0.065 0.000 2.420 49 I HA 0.215 4.385 4.170 -0.000 0.000 0.282 49 I C -0.475 175.647 176.117 0.008 0.000 1.019 49 I CA -0.482 60.839 61.300 0.035 0.000 1.130 49 I CB 0.861 38.877 38.000 0.027 0.000 1.262 49 I HN 0.014 nan 8.210 nan 0.000 0.454 50 L N 5.522 126.737 121.223 -0.013 0.000 2.341 50 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 50 L C -0.127 176.703 176.870 -0.066 0.000 1.005 50 L CA -0.946 53.864 54.840 -0.050 0.000 0.818 50 L CB 1.776 43.788 42.059 -0.079 0.000 1.259 50 L HN 0.432 nan 8.230 nan 0.000 0.418 51 E N 3.837 123.987 120.200 -0.084 0.000 2.223 51 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 51 E C -0.360 176.153 176.600 -0.145 0.000 1.046 51 E CA -0.177 56.166 56.400 -0.095 0.000 0.857 51 E CB 1.844 31.491 29.700 -0.089 0.000 1.055 51 E HN 0.423 nan 8.360 nan 0.000 0.409 52 I N 5.479 125.975 120.570 -0.122 0.000 2.371 52 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 52 I C -1.989 174.034 176.117 -0.156 0.000 1.028 52 I CA -1.963 59.248 61.300 -0.148 0.000 1.345 52 I CB 0.634 38.587 38.000 -0.079 0.000 1.407 52 I HN 0.100 nan 8.210 nan 0.000 0.501 53 P HA 0.040 nan 4.420 nan 0.000 0.269 53 P C -0.263 176.982 177.300 -0.092 0.000 1.209 53 P CA 0.068 63.059 63.100 -0.183 0.000 0.776 53 P CB 0.278 31.820 31.700 -0.263 0.000 0.876 54 N N -0.860 117.802 118.700 -0.063 0.000 2.725 54 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 54 N C -0.402 175.093 175.510 -0.026 0.000 1.103 54 N CA 1.540 54.570 53.050 -0.032 0.000 0.707 54 N CB -1.372 37.107 38.487 -0.013 0.000 1.043 54 N HN 0.579 nan 8.380 nan 0.000 0.553 55 S N -1.157 114.522 115.700 -0.036 0.000 2.565 55 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 55 S C 0.744 175.326 174.600 -0.030 0.000 1.144 55 S CA -0.482 57.703 58.200 -0.026 0.000 0.849 55 S CB 1.533 64.721 63.200 -0.019 0.000 1.103 55 S HN 0.308 nan 8.310 nan 0.000 0.455 56 R N 1.681 122.168 120.500 -0.021 0.000 2.276 56 R HA 0.209 4.548 4.340 -0.000 0.000 0.203 56 R C 0.927 177.216 176.300 -0.018 0.000 1.017 56 R CA 0.671 56.760 56.100 -0.019 0.000 1.010 56 R CB -0.888 29.404 30.300 -0.012 0.000 0.900 56 R HN 0.557 nan 8.270 nan 0.000 0.469 57 G N 1.069 109.859 108.800 -0.017 0.000 2.569 57 G HA2 0.289 4.249 3.960 -0.000 0.000 0.249 57 G HA3 0.289 4.249 3.960 -0.000 0.000 0.249 57 G C -0.407 174.482 174.900 -0.019 0.000 1.216 57 G CA 0.080 45.173 45.100 -0.012 0.000 0.845 57 G HN 0.378 nan 8.290 nan 0.000 0.568 58 T N -2.432 112.117 114.554 -0.009 0.000 2.926 58 T HA 0.800 5.150 4.350 -0.000 0.000 0.289 58 T C -0.223 174.475 174.700 -0.003 0.000 1.054 58 T CA -0.234 61.859 62.100 -0.013 0.000 1.015 58 T CB 2.093 70.959 68.868 -0.003 0.000 1.167 58 T HN 1.380 nan 8.240 nan 0.000 0.526 59 A N 0.392 123.204 122.820 -0.014 0.000 2.469 59 A HA 0.675 4.995 4.320 -0.000 0.000 0.299 59 A C 0.352 177.932 177.584 -0.006 0.000 1.098 59 A CA -1.091 50.937 52.037 -0.015 0.000 0.737 59 A CB 1.029 20.002 19.000 -0.044 0.000 1.312 59 A HN 0.956 nan 8.150 nan 0.000 0.414 60 N N -0.798 117.891 118.700 -0.019 0.000 2.409 60 N HA 0.234 4.974 4.740 -0.000 0.000 0.174 60 N C -0.296 175.181 175.510 -0.055 0.000 1.037 60 N CA 0.691 53.748 53.050 0.011 0.000 0.898 60 N CB 0.345 38.862 38.487 0.049 0.000 1.010 60 N HN 0.608 nan 8.380 nan 0.000 0.445 64 K N 5.935 126.035 120.400 -0.501 0.000 2.266 64 K HA 0.284 4.604 4.320 -0.000 0.000 0.274 64 K C -0.185 176.264 176.600 -0.250 0.000 1.090 64 K CA -0.355 55.618 56.287 -0.522 0.000 0.925 64 K CB 0.532 32.617 32.500 -0.692 0.000 1.225 64 K HN 0.606 nan 8.250 nan 0.000 0.458 65 W N 2.202 123.443 121.300 -0.099 0.000 2.402 65 W HA -0.134 4.526 4.660 -0.000 0.000 0.286 65 W C 1.276 177.780 176.519 -0.026 0.000 1.221 65 W CA 0.634 57.960 57.345 -0.031 0.000 1.257 65 W CB 0.312 29.770 29.460 -0.002 0.000 1.120 65 W HN 0.548 nan 8.180 nan 0.000 0.551 66 T N -3.517 111.154 114.554 0.196 0.000 2.716 66 T HA 0.193 4.543 4.350 -0.000 0.000 0.286 66 T C 0.644 175.385 174.700 0.068 0.000 1.052 66 T CA -0.311 61.866 62.100 0.128 0.000 1.024 66 T CB 1.716 70.663 68.868 0.132 0.000 1.349 66 T HN 0.208 nan 8.240 nan 0.000 0.525 67 E N -0.549 119.693 120.200 0.070 0.000 2.502 67 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 67 E C -0.215 176.419 176.600 0.058 0.000 1.062 67 E CA -0.496 55.926 56.400 0.037 0.000 0.867 67 E CB -0.256 29.463 29.700 0.031 0.000 0.888 67 E HN 0.561 nan 8.360 nan 0.000 0.510 68 Y N 3.626 123.919 120.300 -0.011 0.000 2.717 68 Y HA 0.028 4.578 4.550 -0.000 0.000 0.330 68 Y C -1.918 173.967 175.900 -0.025 0.000 1.217 68 Y CA -2.523 55.573 58.100 -0.006 0.000 1.506 68 Y CB 0.704 39.169 38.460 0.007 0.000 1.268 68 Y HN 0.037 nan 8.280 nan 0.000 0.561 69 P HA 0.057 nan 4.420 nan 0.000 0.252 69 P C -1.250 175.926 177.300 -0.206 0.000 1.694 69 P CA 0.290 63.190 63.100 -0.334 0.000 1.163 69 P CB -0.165 31.332 31.700 -0.338 0.000 1.934 70 K N 2.858 123.222 120.400 -0.060 0.000 2.575 70 K HA 0.315 4.635 4.320 -0.000 0.000 0.255 70 K C -1.762 174.836 176.600 -0.004 0.000 0.953 70 K CA -0.648 55.711 56.287 0.121 0.000 0.840 70 K CB 1.359 34.046 32.500 0.312 0.000 1.303 70 K HN -0.050 nan 8.250 nan 0.000 0.438 71 Y N 0.820 121.144 120.300 0.039 0.000 2.409 71 Y HA 0.419 4.969 4.550 -0.000 0.000 0.339 71 Y C 0.089 176.001 175.900 0.019 0.000 1.033 71 Y CA -0.352 57.742 58.100 -0.010 0.000 1.094 71 Y CB 2.467 40.891 38.460 -0.059 0.000 1.210 71 Y HN 0.436 nan 8.280 nan 0.000 0.456 72 S N 1.034 116.795 115.700 0.101 0.000 2.578 72 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 72 S C -0.441 174.202 174.600 0.071 0.000 1.091 72 S CA -0.866 57.410 58.200 0.126 0.000 1.032 72 S CB 1.702 65.038 63.200 0.228 0.000 1.064 72 S HN 0.676 nan 8.310 nan 0.000 0.508 73 T N -1.079 113.534 114.554 0.098 0.000 2.894 73 T HA 0.744 5.094 4.350 -0.000 0.000 0.309 73 T C -1.074 173.671 174.700 0.076 0.000 1.208 73 T CA -0.719 61.420 62.100 0.065 0.000 1.016 73 T CB 0.570 69.454 68.868 0.027 0.000 1.192 73 T HN 0.459 nan 8.240 nan 0.000 0.491 74 I N 2.171 122.767 120.570 0.045 0.000 2.465 74 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 74 I C -0.680 175.392 176.117 -0.075 0.000 1.014 74 I CA -0.950 60.324 61.300 -0.043 0.000 1.093 74 I CB 2.034 39.904 38.000 -0.218 0.000 1.267 74 I HN 0.569 nan 8.210 nan 0.000 0.431 75 N N 4.842 123.562 118.700 0.034 0.000 2.295 75 N HA 0.342 5.082 4.740 -0.000 0.000 0.293 75 N C -1.015 174.610 175.510 0.191 0.000 1.040 75 N CA -0.521 52.583 53.050 0.090 0.000 0.840 75 N CB 2.506 41.026 38.487 0.056 0.000 1.468 75 N HN 0.425 nan 8.380 nan 0.000 0.478 76 F N 2.614 122.639 119.950 0.124 0.000 2.607 76 F HA 0.106 4.633 4.527 -0.000 0.000 0.374 76 F C -0.200 175.504 175.800 -0.161 0.000 1.104 76 F CA 0.113 58.051 58.000 -0.103 0.000 1.296 76 F CB 0.529 39.526 39.000 -0.006 0.000 1.085 76 F HN 0.106 nan 8.300 nan 0.000 0.584 77 V N 6.300 125.612 119.914 -1.004 0.000 2.384 77 V HA 0.214 4.334 4.120 -0.000 0.000 0.287 77 V C -0.598 174.917 176.094 -0.966 0.000 1.020 77 V CA -1.075 60.815 62.300 -0.682 0.000 0.850 77 V CB 1.425 32.958 31.823 -0.483 0.000 0.987 77 V HN 0.753 nan 8.190 nan 0.000 0.436 78 N N 3.115 121.573 118.700 -0.403 0.000 2.513 78 N HA 0.492 5.232 4.740 -0.000 0.000 0.268 78 N C 0.042 175.432 175.510 -0.200 0.000 1.180 78 N CA -0.209 52.733 53.050 -0.180 0.000 0.948 78 N CB 0.785 39.316 38.487 0.073 0.000 1.083 78 N HN 0.862 nan 8.380 nan 0.000 0.455 79 T N -2.659 111.792 114.554 -0.171 0.000 2.841 79 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 79 T C -0.647 174.009 174.700 -0.073 0.000 1.166 79 T CA -1.357 60.664 62.100 -0.131 0.000 1.007 79 T CB 0.932 69.698 68.868 -0.170 0.000 1.253 79 T HN 0.571 nan 8.240 nan 0.000 0.511 80 K N 0.895 121.262 120.400 -0.055 0.000 2.485 80 K HA 0.115 4.435 4.320 -0.000 0.000 0.277 80 K C 0.371 176.951 176.600 -0.033 0.000 0.990 80 K CA 0.072 56.338 56.287 -0.035 0.000 0.994 80 K CB -0.277 32.206 32.500 -0.028 0.000 0.906 80 K HN 0.741 nan 8.250 nan 0.000 0.488 81 N N 0.932 119.617 118.700 -0.025 0.000 2.685 81 N HA -0.273 4.467 4.740 -0.000 0.000 0.251 81 N C -0.797 174.688 175.510 -0.042 0.000 1.020 81 N CA 0.962 53.996 53.050 -0.027 0.000 0.762 81 N CB -0.781 37.692 38.487 -0.023 0.000 0.958 81 N HN 0.786 nan 8.380 nan 0.000 0.539 82 S N -1.132 114.540 115.700 -0.046 0.000 2.573 82 S HA 0.246 4.715 4.470 -0.000 0.000 0.277 82 S C 1.189 175.694 174.600 -0.159 0.000 1.346 82 S CA 0.042 58.186 58.200 -0.094 0.000 1.034 82 S CB 1.202 64.363 63.200 -0.065 0.000 0.879 82 S HN 0.693 nan 8.310 nan 0.000 0.528 83 C N 1.011 120.003 119.300 -0.514 0.000 4.454 83 C HA -0.045 4.415 4.460 -0.000 0.000 0.298 83 C C 0.569 175.298 174.990 -0.435 0.000 1.384 83 C CA 0.844 59.308 59.018 -0.923 0.000 2.002 83 C CB -3.090 24.520 27.740 -0.217 0.000 1.249 83 C HN 1.090 nan 8.230 nan 0.000 0.783 84 S N -0.867 114.697 115.700 -0.227 0.000 2.572 84 S HA 0.666 5.136 4.470 -0.000 0.000 0.274 84 S C -1.291 173.519 174.600 0.350 0.000 1.150 84 S CA -0.411 57.904 58.200 0.191 0.000 0.944 84 S CB 1.257 64.496 63.200 0.065 0.000 1.071 84 S HN 0.523 nan 8.310 nan 0.000 0.479 85 Y N 3.813 124.302 120.300 0.316 0.000 2.331 85 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 85 Y C -0.336 175.629 175.900 0.110 0.000 0.960 85 Y CA -0.444 57.791 58.100 0.225 0.000 1.130 85 Y CB 1.005 39.597 38.460 0.221 0.000 1.164 85 Y HN 0.647 nan 8.280 nan 0.000 0.458 86 E N 3.917 123.975 120.200 -0.238 0.000 2.281 86 E HA 0.125 4.475 4.350 -0.000 0.000 0.262 86 E C 0.138 176.619 176.600 -0.198 0.000 0.933 86 E CA -0.735 55.581 56.400 -0.140 0.000 0.809 86 E CB 2.082 31.725 29.700 -0.096 0.000 1.242 86 E HN 0.854 nan 8.360 nan 0.000 0.418 87 E N 0.734 120.881 120.200 -0.089 0.000 2.114 87 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 87 E C 1.740 178.285 176.600 -0.090 0.000 1.008 87 E CA 1.417 57.778 56.400 -0.066 0.000 0.810 87 E CB 0.130 29.811 29.700 -0.031 0.000 0.739 87 E HN 0.357 nan 8.360 nan 0.000 0.456 88 V N 0.916 120.771 119.914 -0.099 0.000 2.594 88 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 88 V C 0.496 176.524 176.094 -0.110 0.000 1.069 88 V CA 2.269 64.518 62.300 -0.085 0.000 1.082 88 V CB -0.471 31.311 31.823 -0.069 0.000 0.680 88 V HN 0.303 nan 8.190 nan 0.000 0.469 89 N N 0.912 119.492 118.700 -0.200 0.000 2.321 89 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 89 N C -0.008 175.341 175.510 -0.268 0.000 1.141 89 N CA -0.222 52.683 53.050 -0.242 0.000 0.864 89 N CB -0.130 38.155 38.487 -0.338 0.000 1.100 89 N HN 0.411 nan 8.380 nan 0.000 0.510 90 N N 1.951 120.561 118.700 -0.150 0.000 2.357 90 N HA -0.082 4.658 4.740 -0.000 0.000 0.257 90 N C 0.199 175.724 175.510 0.025 0.000 1.250 90 N CA 0.871 53.908 53.050 -0.022 0.000 0.862 90 N CB 0.151 38.640 38.487 0.003 0.000 1.066 90 N HN 0.150 nan 8.380 nan 0.000 0.468 91 N N 0.118 118.869 118.700 0.086 0.000 2.800 91 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 91 N C -1.209 174.304 175.510 0.004 0.000 1.078 91 N CA 1.023 54.091 53.050 0.030 0.000 0.804 91 N CB -1.069 37.430 38.487 0.019 0.000 1.135 91 N HN 0.751 nan 8.380 nan 0.000 0.565 92 E N -1.097 119.132 120.200 0.048 0.000 2.221 92 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 92 E C -0.344 176.305 176.600 0.081 0.000 0.933 92 E CA -0.782 55.656 56.400 0.063 0.000 0.809 92 E CB 0.855 30.598 29.700 0.071 0.000 1.190 92 E HN 0.087 nan 8.360 nan 0.000 0.406 93 W N 1.903 123.295 121.300 0.153 0.000 2.216 93 W HA 0.153 4.813 4.660 -0.000 0.000 0.326 93 W C 0.358 176.994 176.519 0.196 0.000 1.319 93 W CA -0.009 57.436 57.345 0.167 0.000 1.213 93 W CB 0.606 30.128 29.460 0.104 0.000 1.171 93 W HN 0.069 nan 8.180 nan 0.000 0.557 94 R N 1.961 122.767 120.500 0.511 0.000 2.651 94 R HA 0.167 4.506 4.340 -0.000 0.000 0.278 94 R C -1.265 175.278 176.300 0.405 0.000 1.010 94 R CA -1.191 55.147 56.100 0.398 0.000 0.896 94 R CB 1.202 31.731 30.300 0.381 0.000 1.211 94 R HN 0.386 nan 8.270 nan 0.000 0.456 95 D N 1.834 122.408 120.400 0.290 0.000 2.450 95 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 95 D C 0.475 176.962 176.300 0.312 0.000 1.162 95 D CA 0.352 54.503 54.000 0.251 0.000 0.879 95 D CB 0.539 41.419 40.800 0.134 0.000 1.163 95 D HN 0.378 nan 8.370 nan 0.000 0.472 96 F N 1.408 121.460 119.950 0.171 0.000 2.592 96 F HA 0.384 4.911 4.527 -0.000 0.000 0.280 96 F C 0.108 176.021 175.800 0.188 0.000 1.083 96 F CA 0.212 58.332 58.000 0.201 0.000 1.365 96 F CB 0.601 39.733 39.000 0.219 0.000 1.100 96 F HN 0.389 nan 8.300 nan 0.000 0.633 97 A N -0.420 122.516 122.820 0.193 0.000 2.589 97 A HA 0.688 5.007 4.320 -0.000 0.000 0.296 97 A C -1.033 176.377 177.584 -0.291 0.000 1.062 97 A CA -0.433 51.554 52.037 -0.082 0.000 0.686 97 A CB 0.970 20.038 19.000 0.112 0.000 1.282 97 A HN 0.003 nan 8.150 nan 0.000 0.404 98 S N -0.202 115.036 115.700 -0.769 0.000 2.566 98 S HA 0.918 5.388 4.470 -0.000 0.000 0.298 98 S C -1.415 172.453 174.600 -1.220 0.000 1.083 98 S CA -0.223 57.566 58.200 -0.686 0.000 0.978 98 S CB 0.866 63.804 63.200 -0.437 0.000 1.073 98 S HN 0.503 nan 8.310 nan 0.000 0.491 99 F N 1.111 120.921 119.950 -0.234 0.000 2.588 99 F HA 0.313 4.840 4.527 -0.000 0.000 0.318 99 F C -0.047 175.672 175.800 -0.135 0.000 1.155 99 F CA -0.682 57.208 58.000 -0.183 0.000 0.967 99 F CB 1.451 40.352 39.000 -0.164 0.000 1.236 99 F HN 0.528 nan 8.300 nan 0.000 0.455 100 E N 3.453 123.667 120.200 0.024 0.000 2.105 100 E HA 0.429 4.779 4.350 -0.000 0.000 0.285 100 E C -1.393 175.231 176.600 0.040 0.000 1.055 100 E CA -0.165 56.242 56.400 0.012 0.000 0.843 100 E CB 0.729 30.419 29.700 -0.017 0.000 1.067 100 E HN 0.691 nan 8.360 nan 0.000 0.398 101 C N 5.421 124.741 119.300 0.033 0.000 2.379 101 C HA 0.568 5.028 4.460 -0.000 0.000 0.323 101 C C -0.455 174.564 174.990 0.048 0.000 1.262 101 C CA -0.949 58.090 59.018 0.036 0.000 1.581 101 C CB 0.581 28.329 27.740 0.014 0.000 2.221 101 C HN 0.646 nan 8.230 nan 0.000 0.497 102 R N 1.776 122.318 120.500 0.071 0.000 2.473 102 R HA 0.501 4.841 4.340 -0.000 0.000 0.303 102 R C 0.698 177.074 176.300 0.127 0.000 1.002 102 R CA 0.012 56.160 56.100 0.080 0.000 0.884 102 R CB 1.067 31.408 30.300 0.068 0.000 1.173 102 R HN 1.242 nan 8.270 nan 0.000 0.464 103 G N 2.264 111.143 108.800 0.132 0.000 2.159 103 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.256 103 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.256 103 G C 0.089 175.167 174.900 0.298 0.000 0.977 103 G CA 0.055 45.272 45.100 0.195 0.000 0.652 103 G HN 0.502 nan 8.290 nan 0.000 0.531 104 I N -0.021 120.687 120.570 0.229 0.000 2.656 104 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 104 I C -0.468 175.720 176.117 0.119 0.000 1.144 104 I CA -0.773 60.688 61.300 0.269 0.000 1.038 104 I CB 2.330 40.489 38.000 0.265 0.000 1.244 104 I HN 0.146 nan 8.210 nan 0.000 0.420 105 E N 6.779 127.036 120.200 0.094 0.000 2.158 105 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 105 E C -1.327 175.285 176.600 0.020 0.000 0.911 105 E CA -0.707 55.712 56.400 0.031 0.000 0.767 105 E CB 1.391 31.101 29.700 0.016 0.000 1.120 105 E HN 0.494 nan 8.360 nan 0.000 0.405 106 L N 6.204 127.390 121.223 -0.061 0.000 2.369 106 L HA 0.122 4.462 4.340 -0.000 0.000 0.279 106 L C 0.730 177.623 176.870 0.038 0.000 1.108 106 L CA -0.405 54.373 54.840 -0.103 0.000 0.852 106 L CB 0.291 42.123 42.059 -0.379 0.000 1.169 106 L HN 0.712 nan 8.230 nan 0.000 0.452 107 I N 0.826 121.471 120.570 0.126 0.000 2.947 107 I HA 0.161 4.331 4.170 -0.000 0.000 0.263 107 I C 0.504 176.729 176.117 0.180 0.000 1.130 107 I CA 0.926 62.308 61.300 0.136 0.000 1.448 107 I CB -0.103 37.976 38.000 0.131 0.000 1.222 107 I HN 0.533 nan 8.210 nan 0.000 0.453 108 D N 0.145 120.696 120.400 0.253 0.000 2.780 108 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 108 D C -1.201 175.243 176.300 0.241 0.000 1.135 108 D CA -0.312 53.782 54.000 0.157 0.000 0.859 108 D CB 2.981 43.812 40.800 0.052 0.000 1.530 108 D HN -0.194 nan 8.370 nan 0.000 0.493 109 F N 1.626 121.506 119.950 -0.117 0.000 2.458 109 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 109 F C -1.370 173.929 175.800 -0.834 0.000 1.082 109 F CA -1.029 56.788 58.000 -0.304 0.000 0.995 109 F CB 0.843 39.821 39.000 -0.037 0.000 1.170 109 F HN 0.126 nan 8.300 nan 0.000 0.478 110 F N 5.990 125.198 119.950 -1.236 0.000 2.513 110 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 110 F C -2.261 172.715 175.800 -1.373 0.000 1.118 110 F CA -2.332 55.046 58.000 -1.036 0.000 1.037 110 F CB 0.936 39.633 39.000 -0.504 0.000 1.276 110 F HN 0.274 nan 8.300 nan 0.000 0.446 111 P HA 0.065 nan 4.420 nan 0.000 0.266 111 P C -0.098 177.049 177.300 -0.255 0.000 1.195 111 P CA 0.130 62.919 63.100 -0.518 0.000 0.768 111 P CB 1.254 32.857 31.700 -0.162 0.000 0.838 112 S N 2.154 117.705 115.700 -0.248 0.000 2.623 112 S HA 0.315 4.784 4.470 -0.000 0.000 0.287 112 S C 0.576 175.082 174.600 -0.157 0.000 1.123 112 S CA -0.503 57.489 58.200 -0.347 0.000 1.016 112 S CB 0.046 62.829 63.200 -0.694 0.000 1.233 112 S HN 0.464 nan 8.310 nan 0.000 0.512 113 N N 0.372 118.955 118.700 -0.195 0.000 2.275 113 N HA 0.195 4.935 4.740 -0.000 0.000 0.236 113 N C -0.256 175.198 175.510 -0.093 0.000 1.154 113 N CA -0.553 52.456 53.050 -0.068 0.000 0.866 113 N CB -0.123 38.338 38.487 -0.042 0.000 1.093 113 N HN 0.606 nan 8.380 nan 0.000 0.515 114 N N 0.678 119.257 118.700 -0.201 0.000 2.480 114 N HA 0.100 4.840 4.740 -0.000 0.000 0.281 114 N C -0.987 174.454 175.510 -0.114 0.000 1.381 114 N CA -0.535 52.429 53.050 -0.143 0.000 0.903 114 N CB -0.381 38.005 38.487 -0.168 0.000 1.274 114 N HN -0.004 nan 8.380 nan 0.000 0.505 115 F N 1.123 121.037 119.950 -0.061 0.000 2.485 115 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 115 F C 1.227 176.808 175.800 -0.365 0.000 1.203 115 F CA -0.139 57.725 58.000 -0.226 0.000 1.295 115 F CB 0.671 39.490 39.000 -0.302 0.000 1.191 115 F HN -0.055 nan 8.300 nan 0.000 0.588 116 I N 1.468 121.834 120.570 -0.339 0.000 2.569 116 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 116 I C -1.110 174.690 176.117 -0.527 0.000 1.028 116 I CA -1.000 59.910 61.300 -0.649 0.000 1.082 116 I CB 1.984 39.208 38.000 -1.294 0.000 1.264 116 I HN 0.095 nan 8.210 nan 0.000 0.429 117 V N 3.930 123.649 119.914 -0.325 0.000 2.735 117 V HA 0.346 4.465 4.120 -0.000 0.000 0.310 117 V C -0.480 175.742 176.094 0.213 0.000 1.061 117 V CA -0.591 61.674 62.300 -0.058 0.000 0.913 117 V CB 2.286 33.930 31.823 -0.298 0.000 1.005 117 V HN 0.757 nan 8.190 nan 0.000 0.428 118 E N 2.894 123.274 120.200 0.300 0.000 2.145 118 E HA 0.413 4.762 4.350 -0.000 0.000 0.270 118 E C -1.101 175.623 176.600 0.208 0.000 0.906 118 E CA -0.687 55.858 56.400 0.242 0.000 0.761 118 E CB 1.331 31.124 29.700 0.155 0.000 1.116 118 E HN 0.895 nan 8.360 nan 0.000 0.408 119 D N 2.045 122.603 120.400 0.264 0.000 2.411 119 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 119 D C 1.010 177.361 176.300 0.085 0.000 1.201 119 D CA -0.249 53.874 54.000 0.204 0.000 0.996 119 D CB 0.894 41.876 40.800 0.302 0.000 1.101 119 D HN 0.397 nan 8.370 nan 0.000 0.504 120 T N -2.833 111.744 114.554 0.038 0.000 3.113 120 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 120 T C 1.014 175.676 174.700 -0.064 0.000 1.143 120 T CA 0.358 62.452 62.100 -0.011 0.000 1.090 120 T CB -0.151 68.707 68.868 -0.016 0.000 0.922 120 T HN 0.231 nan 8.240 nan 0.000 0.521 121 K N 0.849 121.192 120.400 -0.095 0.000 2.493 121 K HA 0.388 4.707 4.320 -0.000 0.000 0.207 121 K C 1.531 178.062 176.600 -0.114 0.000 1.033 121 K CA 0.356 56.508 56.287 -0.225 0.000 1.161 121 K CB 0.158 32.334 32.500 -0.540 0.000 0.873 121 K HN 0.529 nan 8.250 nan 0.000 0.491 122 G N 1.381 110.160 108.800 -0.035 0.000 2.199 122 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 122 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 122 G C 0.240 175.146 174.900 0.010 0.000 0.982 122 G CA 0.208 45.304 45.100 -0.007 0.000 0.632 122 G HN 0.345 nan 8.290 nan 0.000 0.529 123 K N 0.534 120.944 120.400 0.016 0.000 2.270 123 K HA 0.618 4.938 4.320 -0.000 0.000 0.276 123 K C 0.159 176.688 176.600 -0.118 0.000 1.023 123 K CA -0.459 55.787 56.287 -0.067 0.000 0.955 123 K CB 0.222 32.658 32.500 -0.107 0.000 0.975 123 K HN 0.239 nan 8.250 nan 0.000 0.471 124 L N 4.478 125.552 121.223 -0.249 0.000 2.325 124 L HA 0.387 4.726 4.340 -0.000 0.000 0.278 124 L C -1.158 175.403 176.870 -0.515 0.000 1.023 124 L CA -1.019 53.666 54.840 -0.257 0.000 0.811 124 L CB 1.047 42.974 42.059 -0.219 0.000 1.249 124 L HN 0.590 nan 8.230 nan 0.000 0.431 125 Y N 1.469 121.640 120.300 -0.215 0.000 2.331 125 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 125 Y C -0.472 175.219 175.900 -0.348 0.000 0.960 125 Y CA -0.693 57.347 58.100 -0.100 0.000 1.130 125 Y CB 1.200 39.744 38.460 0.139 0.000 1.164 125 Y HN 0.294 nan 8.280 nan 0.000 0.458 126 Y N 0.704 121.067 120.300 0.106 0.000 2.480 126 Y HA 0.229 4.778 4.550 -0.000 0.000 0.323 126 Y C 0.596 176.507 175.900 0.019 0.000 1.267 126 Y CA -1.091 57.013 58.100 0.007 0.000 1.336 126 Y CB 0.768 39.226 38.460 -0.004 0.000 1.361 126 Y HN 0.640 nan 8.280 nan 0.000 0.518 127 D N -0.597 119.892 120.400 0.148 0.000 2.686 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.235 127 D C -1.036 175.287 176.300 0.038 0.000 1.160 127 D CA 0.354 54.396 54.000 0.069 0.000 0.645 127 D CB -1.304 39.548 40.800 0.086 0.000 1.039 127 D HN 0.087 nan 8.370 nan 0.000 0.423 128 V N 1.358 121.224 119.914 -0.080 0.000 2.446 128 V HA 0.014 4.134 4.120 -0.000 0.000 0.276 128 V C 0.883 176.928 176.094 -0.082 0.000 1.030 128 V CA -0.147 61.975 62.300 -0.297 0.000 1.033 128 V CB 1.200 32.556 31.823 -0.779 0.000 0.993 128 V HN 0.175 nan 8.190 nan 0.000 0.477 129 N N 5.357 124.070 118.700 0.022 0.000 2.462 129 N HA 0.357 5.096 4.740 -0.000 0.000 0.242 129 N C -0.062 175.508 175.510 0.099 0.000 1.010 129 N CA -0.201 52.904 53.050 0.093 0.000 0.939 129 N CB 1.029 39.581 38.487 0.109 0.000 1.127 129 N HN 0.621 nan 8.380 nan 0.000 0.509 130 L N 2.045 123.324 121.223 0.094 0.000 2.959 130 L HA 0.134 4.474 4.340 -0.000 0.000 0.259 130 L C 1.706 178.598 176.870 0.037 0.000 1.185 130 L CA -0.033 54.817 54.840 0.017 0.000 0.998 130 L CB 0.137 42.074 42.059 -0.203 0.000 1.337 130 L HN 0.516 nan 8.230 nan 0.000 0.555 131 S N -0.638 115.089 115.700 0.044 0.000 2.469 131 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 131 S C 1.209 175.834 174.600 0.042 0.000 0.998 131 S CA 1.313 59.518 58.200 0.009 0.000 0.957 131 S CB -0.265 62.921 63.200 -0.024 0.000 0.764 131 S HN 0.585 nan 8.310 nan 0.000 0.514 132 D N -0.367 120.066 120.400 0.054 0.000 2.424 132 D HA 0.210 4.850 4.640 -0.000 0.000 0.220 132 D C 0.462 176.805 176.300 0.071 0.000 1.150 132 D CA -0.122 53.917 54.000 0.065 0.000 0.831 132 D CB -0.483 40.351 40.800 0.056 0.000 0.981 132 D HN 0.384 nan 8.370 nan 0.000 0.500 133 Q N -0.922 118.919 119.800 0.068 0.000 2.374 133 Q HA -0.164 4.176 4.340 -0.000 0.000 0.218 133 Q C -0.780 175.240 176.000 0.032 0.000 0.691 133 Q CA 1.230 57.067 55.803 0.057 0.000 1.340 133 Q CB -1.422 27.367 28.738 0.086 0.000 1.498 133 Q HN 0.474 nan 8.270 nan 0.000 0.739 134 N N -1.273 117.461 118.700 0.057 0.000 2.331 134 N HA 0.654 5.394 4.740 -0.000 0.000 0.280 134 N C -1.673 173.920 175.510 0.139 0.000 1.155 134 N CA -0.464 52.633 53.050 0.079 0.000 0.822 134 N CB 1.864 40.428 38.487 0.128 0.000 1.619 134 N HN 0.145 nan 8.380 nan 0.000 0.476 135 W N 2.033 123.240 121.300 -0.155 0.000 3.363 135 W HA 0.587 5.247 4.660 -0.000 0.000 0.306 135 W C -1.414 174.974 176.519 -0.218 0.000 1.253 135 W CA -0.489 56.764 57.345 -0.154 0.000 1.195 135 W CB 0.608 29.961 29.460 -0.180 0.000 1.366 135 W HN 0.823 nan 8.180 nan 0.000 0.551 136 C N 4.008 122.677 119.300 -1.052 0.000 3.318 136 C HA 0.876 5.336 4.460 -0.000 0.000 0.322 136 C C -1.240 172.827 174.990 -1.539 0.000 1.398 136 C CA -0.457 57.807 59.018 -1.256 0.000 1.339 136 C CB 1.858 29.328 27.740 -0.449 0.000 1.668 136 C HN 0.860 nan 8.230 nan 0.000 0.462 137 D N -1.446 118.262 120.400 -1.154 0.000 2.946 137 D HA 0.488 5.128 4.640 -0.000 0.000 0.337 137 D C -2.232 173.955 176.300 -0.190 0.000 1.332 137 D CA -0.044 53.588 54.000 -0.614 0.000 0.935 137 D CB 1.920 42.348 40.800 -0.620 0.000 1.440 137 D HN 0.815 nan 8.370 nan 0.000 0.540 138 Y N 0.966 121.208 120.300 -0.096 0.000 2.479 138 Y HA 0.332 4.881 4.550 -0.000 0.000 0.338 138 Y C -1.234 174.766 175.900 0.166 0.000 1.055 138 Y CA -0.797 57.309 58.100 0.010 0.000 1.023 138 Y CB 1.501 39.958 38.460 -0.005 0.000 1.287 138 Y HN 0.162 nan 8.280 nan 0.000 0.447 139 N N 4.674 123.157 118.700 -0.361 0.000 2.500 139 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 139 N C 0.181 175.508 175.510 -0.305 0.000 1.022 139 N CA 0.188 53.156 53.050 -0.137 0.000 0.935 139 N CB 1.002 39.484 38.487 -0.007 0.000 1.147 139 N HN 0.959 nan 8.380 nan 0.000 0.512 140 E N 1.785 121.984 120.200 -0.002 0.000 2.047 140 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 140 E C 0.981 177.591 176.600 0.017 0.000 0.987 140 E CA 1.103 57.576 56.400 0.123 0.000 0.799 140 E CB 0.192 29.994 29.700 0.169 0.000 0.752 140 E HN 0.622 nan 8.360 nan 0.000 0.449 141 E N 0.611 120.782 120.200 -0.048 0.000 2.118 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 141 E C 1.321 177.713 176.600 -0.346 0.000 0.992 141 E CA 1.434 57.714 56.400 -0.200 0.000 0.804 141 E CB -0.020 29.525 29.700 -0.258 0.000 0.741 141 E HN 0.375 nan 8.360 nan 0.000 0.458 142 H N 0.122 119.160 119.070 -0.054 0.000 2.652 142 H HA 0.255 4.811 4.556 -0.000 0.000 0.274 142 H C 0.025 175.295 175.328 -0.097 0.000 1.021 142 H CA 0.494 56.505 56.048 -0.060 0.000 1.187 142 H CB 0.192 29.921 29.762 -0.057 0.000 1.505 142 H HN 0.190 nan 8.280 nan 0.000 0.530 146 V N 2.340 122.208 119.914 -0.077 0.000 2.531 146 V HA 0.998 5.117 4.120 -0.000 0.000 0.301 146 V C 0.374 176.321 176.094 -0.246 0.000 1.034 146 V CA 0.320 62.545 62.300 -0.125 0.000 0.865 146 V CB 1.798 33.509 31.823 -0.188 0.000 0.995 146 V HN 1.315 nan 8.190 nan 0.000 0.424 147 G N 3.849 112.553 108.800 -0.160 0.000 2.623 147 G HA2 0.755 4.715 3.960 -0.000 0.000 0.290 147 G HA3 0.755 4.715 3.960 -0.000 0.000 0.290 147 G C -1.873 172.732 174.900 -0.491 0.000 1.437 147 G CA -0.549 44.304 45.100 -0.413 0.000 0.798 147 G HN 0.558 nan 8.290 nan 0.000 0.488 148 I N 0.759 120.981 120.570 -0.579 0.000 2.468 148 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 148 I C -1.386 174.412 176.117 -0.532 0.000 1.039 148 I CA -0.665 60.374 61.300 -0.435 0.000 1.074 148 I CB 1.823 39.709 38.000 -0.190 0.000 1.228 148 I HN 0.379 nan 8.210 nan 0.000 0.436 149 Y N 3.841 124.137 120.300 -0.008 0.000 2.446 149 Y HA 0.369 4.919 4.550 -0.000 0.000 0.345 149 Y C 0.728 176.597 175.900 -0.052 0.000 0.984 149 Y CA -1.520 56.567 58.100 -0.022 0.000 1.058 149 Y CB 1.137 39.584 38.460 -0.021 0.000 1.220 149 Y HN 0.683 nan 8.280 nan 0.000 0.455 150 N N 1.115 119.881 118.700 0.109 0.000 2.725 150 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 150 N C -1.132 174.346 175.510 -0.054 0.000 1.031 150 N CA 0.055 53.119 53.050 0.023 0.000 0.720 150 N CB -0.852 37.648 38.487 0.021 0.000 0.930 150 N HN 0.709 nan 8.380 nan 0.000 0.543 151 L N 0.483 121.664 121.223 -0.069 0.000 2.540 151 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 151 L C 0.498 177.312 176.870 -0.093 0.000 1.212 151 L CA 0.910 55.674 54.840 -0.126 0.000 0.893 151 L CB 0.322 42.313 42.059 -0.113 0.000 1.138 151 L HN 0.284 nan 8.230 nan 0.000 0.491 152 E N 3.870 123.951 120.200 -0.198 0.000 2.336 152 E HA 0.665 5.015 4.350 -0.000 0.000 0.267 152 E C -1.748 174.807 176.600 -0.075 0.000 0.906 152 E CA -0.624 55.636 56.400 -0.233 0.000 0.781 152 E CB 2.136 31.668 29.700 -0.280 0.000 1.261 152 E HN 0.575 nan 8.360 nan 0.000 0.436 153 Y N -1.273 119.161 120.300 0.224 0.000 2.662 153 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 153 Y C -1.297 174.849 175.900 0.409 0.000 1.185 153 Y CA -1.165 57.151 58.100 0.359 0.000 1.074 153 Y CB 1.066 39.710 38.460 0.306 0.000 1.330 153 Y HN 0.583 nan 8.280 nan 0.000 0.458 154 E N 0.644 121.180 120.200 0.559 0.000 2.416 154 E HA 0.706 5.056 4.350 -0.000 0.000 0.280 154 E C -2.366 174.404 176.600 0.283 0.000 1.055 154 E CA -1.266 55.325 56.400 0.317 0.000 0.825 154 E CB 2.778 32.527 29.700 0.081 0.000 1.312 154 E HN 0.952 nan 8.360 nan 0.000 0.452 155 V N 1.726 121.771 119.914 0.218 0.000 2.808 155 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 155 V C -2.064 174.095 176.094 0.108 0.000 1.099 155 V CA 0.030 62.444 62.300 0.191 0.000 0.920 155 V CB 1.602 33.602 31.823 0.294 0.000 1.014 155 V HN 0.992 nan 8.190 nan 0.000 0.425 156 N N 0.000 118.743 118.700 0.072 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.071 53.050 0.035 0.000 0.885 156 N CB 0.000 38.495 38.487 0.013 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667