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 1iai_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPAF MAASPGEKVT ITcSVSSSIS SSNLHWYQQK SETSPKPWIY DATA SEQUENCE GTSNLASGVP VRFSGSGSGT SYSLTISSME AEDAATYYcQ QWNSYPYTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSSEQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRNEC 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 0.000 176.281 176.300 -0.032 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 I N 3.153 123.696 120.570 -0.046 0.000 2.291 2 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 2 I C -0.273 175.820 176.117 -0.041 0.000 1.050 2 I CA -0.435 60.839 61.300 -0.043 0.000 1.245 2 I CB 1.186 39.151 38.000 -0.060 0.000 1.405 2 I HN 0.328 nan 8.210 nan 0.000 0.478 3 Q N 6.457 126.244 119.800 -0.022 0.000 2.307 3 Q HA 0.331 4.671 4.340 -0.000 0.000 0.261 3 Q C -0.893 175.099 176.000 -0.014 0.000 1.051 3 Q CA 0.401 56.197 55.803 -0.012 0.000 0.911 3 Q CB 0.737 29.476 28.738 0.003 0.000 1.227 3 Q HN 0.537 nan 8.270 nan 0.000 0.418 4 L N 2.801 124.010 121.223 -0.023 0.000 2.262 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 4 L C -0.173 176.697 176.870 0.001 0.000 1.035 4 L CA -0.406 54.414 54.840 -0.032 0.000 0.820 4 L CB 1.306 43.317 42.059 -0.080 0.000 1.204 4 L HN 0.474 nan 8.230 nan 0.000 0.424 5 T N 3.383 117.947 114.554 0.017 0.000 2.749 5 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 5 T C -0.199 174.528 174.700 0.045 0.000 0.970 5 T CA -0.482 61.641 62.100 0.038 0.000 0.980 5 T CB 1.017 69.913 68.868 0.046 0.000 0.924 5 T HN 0.469 nan 8.240 nan 0.000 0.456 6 Q N 1.606 121.436 119.800 0.050 0.000 2.222 6 Q HA 0.675 5.015 4.340 -0.000 0.000 0.252 6 Q C -0.525 175.491 176.000 0.027 0.000 0.926 6 Q CA -0.690 55.149 55.803 0.060 0.000 0.899 6 Q CB 1.965 30.746 28.738 0.072 0.000 1.250 6 Q HN 0.533 nan 8.270 nan 0.000 0.441 7 S N 1.719 117.426 115.700 0.013 0.000 2.572 7 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 7 S C -2.629 171.898 174.600 -0.122 0.000 1.150 7 S CA -1.210 56.942 58.200 -0.080 0.000 0.944 7 S CB 1.506 64.694 63.200 -0.020 0.000 1.071 7 S HN 0.384 nan 8.310 nan 0.000 0.479 8 P HA 0.452 nan 4.420 nan 0.000 0.284 8 P C -0.186 176.693 177.300 -0.703 0.000 1.292 8 P CA -0.477 62.188 63.100 -0.726 0.000 0.800 8 P CB 1.156 32.246 31.700 -1.017 0.000 1.188 9 A N -0.595 121.582 122.820 -1.072 0.000 2.267 9 A HA 0.305 4.625 4.320 -0.000 0.000 0.213 9 A C 0.271 177.785 177.584 -0.118 0.000 1.192 9 A CA 0.172 52.048 52.037 -0.268 0.000 0.851 9 A CB -0.766 18.342 19.000 0.180 0.000 0.881 9 A HN 0.498 nan 8.150 nan 0.000 0.494 10 F N -2.720 117.245 119.950 0.025 0.000 2.539 10 F HA 0.821 5.348 4.527 -0.000 0.000 0.328 10 F C -0.781 175.034 175.800 0.024 0.000 1.148 10 F CA -1.314 56.698 58.000 0.020 0.000 0.940 10 F CB 0.917 39.925 39.000 0.013 0.000 1.194 10 F HN -0.108 nan 8.300 nan 0.000 0.438 11 M N 3.143 122.782 119.600 0.066 0.000 2.371 11 M HA 0.776 5.256 4.480 -0.000 0.000 0.287 11 M C -1.830 174.510 176.300 0.066 0.000 1.149 11 M CA -0.642 54.686 55.300 0.046 0.000 0.929 11 M CB 2.567 35.148 32.600 -0.031 0.000 1.683 11 M HN 0.938 nan 8.290 nan 0.000 0.470 12 A N 2.950 125.814 122.820 0.072 0.000 2.319 12 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 12 A C -1.159 176.458 177.584 0.055 0.000 1.152 12 A CA -0.457 51.628 52.037 0.079 0.000 0.783 12 A CB 1.102 20.159 19.000 0.095 0.000 1.184 12 A HN 0.877 nan 8.150 nan 0.000 0.474 13 A N 1.804 124.650 122.820 0.044 0.000 2.371 13 A HA 0.729 5.049 4.320 -0.000 0.000 0.311 13 A C 0.221 177.815 177.584 0.016 0.000 1.068 13 A CA -0.435 51.613 52.037 0.019 0.000 0.744 13 A CB 1.103 20.098 19.000 -0.008 0.000 1.239 13 A HN 1.087 nan 8.150 nan 0.000 0.435 14 S N 3.524 119.230 115.700 0.009 0.000 2.575 14 S HA 0.234 4.704 4.470 -0.000 0.000 0.295 14 S C -2.044 172.545 174.600 -0.018 0.000 1.267 14 S CA -0.581 57.620 58.200 0.001 0.000 1.074 14 S CB 0.012 63.210 63.200 -0.003 0.000 0.829 14 S HN 0.552 nan 8.310 nan 0.000 0.497 15 P HA 0.105 nan 4.420 nan 0.000 0.260 15 P C 0.770 178.045 177.300 -0.042 0.000 1.185 15 P CA 0.812 63.888 63.100 -0.039 0.000 0.763 15 P CB 0.196 31.867 31.700 -0.049 0.000 0.776 16 G N 2.290 111.059 108.800 -0.051 0.000 2.195 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.224 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.224 16 G C 0.064 174.930 174.900 -0.057 0.000 0.990 16 G CA 0.220 45.287 45.100 -0.054 0.000 0.639 16 G HN 0.765 nan 8.290 nan 0.000 0.514 17 E N 0.924 121.092 120.200 -0.053 0.000 2.366 17 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 17 E C 0.128 176.685 176.600 -0.073 0.000 1.051 17 E CA -0.625 55.743 56.400 -0.053 0.000 0.884 17 E CB 0.828 30.505 29.700 -0.038 0.000 1.006 17 E HN 0.215 nan 8.360 nan 0.000 0.417 18 K N 3.271 123.628 120.400 -0.071 0.000 2.315 18 K HA 0.134 4.454 4.320 -0.000 0.000 0.291 18 K C -1.061 175.486 176.600 -0.088 0.000 1.074 18 K CA -0.455 55.780 56.287 -0.088 0.000 0.936 18 K CB 0.504 32.959 32.500 -0.074 0.000 1.049 18 K HN 0.416 nan 8.250 nan 0.000 0.471 19 V N 3.291 123.137 119.914 -0.114 0.000 2.509 19 V HA 0.259 4.379 4.120 -0.000 0.000 0.284 19 V C 0.289 176.303 176.094 -0.134 0.000 1.047 19 V CA -0.555 61.675 62.300 -0.116 0.000 0.952 19 V CB 1.494 33.237 31.823 -0.132 0.000 0.988 19 V HN 0.800 nan 8.190 nan 0.000 0.469 20 T N 5.692 120.178 114.554 -0.113 0.000 2.928 20 T HA 0.681 5.031 4.350 -0.000 0.000 0.296 20 T C -0.952 173.689 174.700 -0.098 0.000 1.000 20 T CA -0.480 61.554 62.100 -0.111 0.000 0.989 20 T CB 0.717 69.541 68.868 -0.073 0.000 1.005 20 T HN 0.657 nan 8.240 nan 0.000 0.442 21 I N 2.618 123.118 120.570 -0.117 0.000 2.509 21 I HA 0.783 4.953 4.170 -0.000 0.000 0.293 21 I C 0.140 176.297 176.117 0.066 0.000 1.020 21 I CA -0.903 60.365 61.300 -0.052 0.000 1.088 21 I CB 2.262 40.215 38.000 -0.079 0.000 1.267 21 I HN 0.637 nan 8.210 nan 0.000 0.430 22 T N 1.945 116.577 114.554 0.129 0.000 2.936 22 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 22 T C -0.582 174.294 174.700 0.293 0.000 1.003 22 T CA -0.735 61.496 62.100 0.217 0.000 1.005 22 T CB 1.730 70.674 68.868 0.126 0.000 1.097 22 T HN 0.893 nan 8.240 nan 0.000 0.532 23 c N 2.191 120.965 118.600 0.289 0.000 2.679 23 c HA 0.709 5.279 4.570 -0.000 0.000 0.354 23 c C -0.112 174.076 174.090 0.164 0.000 1.067 23 c CA -0.488 55.941 56.329 0.168 0.000 1.317 23 c CB -0.004 42.515 42.510 0.015 0.000 1.843 23 c HN 1.050 nan 8.230 nan 0.000 0.459 24 S N 3.863 119.630 115.700 0.111 0.000 2.508 24 S HA 0.828 5.298 4.470 -0.000 0.000 0.284 24 S C -0.412 174.232 174.600 0.074 0.000 1.192 24 S CA -0.329 57.937 58.200 0.110 0.000 1.070 24 S CB 0.964 64.213 63.200 0.082 0.000 1.004 24 S HN 0.772 nan 8.310 nan 0.000 0.493 25 V N 4.423 124.392 119.914 0.092 0.000 2.667 25 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 25 V C 1.292 177.414 176.094 0.046 0.000 1.048 25 V CA -0.339 61.991 62.300 0.050 0.000 0.928 25 V CB 1.653 33.514 31.823 0.065 0.000 1.004 25 V HN 1.057 nan 8.190 nan 0.000 0.444 26 S N 1.994 117.707 115.700 0.023 0.000 2.355 26 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 26 S C 0.861 175.476 174.600 0.025 0.000 1.031 26 S CA 0.697 58.910 58.200 0.021 0.000 0.993 26 S CB -0.064 63.142 63.200 0.009 0.000 0.859 26 S HN 0.586 nan 8.310 nan 0.000 0.453 27 S N 1.054 116.767 115.700 0.023 0.000 2.566 27 S HA 0.625 5.095 4.470 -0.000 0.000 0.298 27 S C -0.323 174.303 174.600 0.044 0.000 1.083 27 S CA -0.801 57.415 58.200 0.027 0.000 0.978 27 S CB 1.835 65.043 63.200 0.014 0.000 1.073 27 S HN 0.547 nan 8.310 nan 0.000 0.491 28 S N 2.179 117.908 115.700 0.049 0.000 2.559 28 S HA 0.371 4.841 4.470 -0.000 0.000 0.282 28 S C 0.119 174.764 174.600 0.075 0.000 1.336 28 S CA -0.281 57.961 58.200 0.070 0.000 1.037 28 S CB -0.468 62.763 63.200 0.051 0.000 0.853 28 S HN 0.665 nan 8.310 nan 0.000 0.523 29 I N -2.496 118.144 120.570 0.116 0.000 2.918 29 I HA 0.580 4.750 4.170 -0.000 0.000 0.301 29 I C -0.321 175.887 176.117 0.152 0.000 1.312 29 I CA -0.977 60.385 61.300 0.104 0.000 1.007 29 I CB 1.935 39.972 38.000 0.062 0.000 1.281 29 I HN 0.503 nan 8.210 nan 0.000 0.440 30 S N 2.100 117.869 115.700 0.114 0.000 2.560 30 S HA 0.169 4.639 4.470 -0.000 0.000 0.284 30 S C 1.172 175.881 174.600 0.182 0.000 1.327 30 S CA 0.178 58.454 58.200 0.126 0.000 1.055 30 S CB 0.771 64.025 63.200 0.089 0.000 0.868 30 S HN 0.740 nan 8.310 nan 0.000 0.506 31 S N 3.433 119.256 115.700 0.205 0.000 2.399 31 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 31 S C 2.129 176.857 174.600 0.213 0.000 1.022 31 S CA 1.347 59.709 58.200 0.270 0.000 0.983 31 S CB -0.590 62.731 63.200 0.201 0.000 0.803 31 S HN 0.949 nan 8.310 nan 0.000 0.480 32 S N 2.199 117.998 115.700 0.164 0.000 2.469 32 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 32 S C 0.765 175.496 174.600 0.219 0.000 0.998 32 S CA 0.720 59.022 58.200 0.170 0.000 0.957 32 S CB -0.597 62.679 63.200 0.126 0.000 0.764 32 S HN 0.641 nan 8.310 nan 0.000 0.514 33 N N 1.148 119.955 118.700 0.180 0.000 2.453 33 N HA 0.326 5.066 4.740 -0.000 0.000 0.270 33 N C -1.037 174.561 175.510 0.147 0.000 1.195 33 N CA -0.170 52.983 53.050 0.171 0.000 0.902 33 N CB 0.623 39.170 38.487 0.101 0.000 1.186 33 N HN 0.230 nan 8.380 nan 0.000 0.510 34 L N 1.811 123.156 121.223 0.203 0.000 2.415 34 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 34 L C -1.211 175.826 176.870 0.278 0.000 0.984 34 L CA -0.364 54.495 54.840 0.030 0.000 0.853 34 L CB 0.369 42.219 42.059 -0.350 0.000 1.215 34 L HN 0.213 nan 8.230 nan 0.000 0.419 35 H N 2.912 122.025 119.070 0.071 0.000 2.544 35 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 35 H C -1.124 174.192 175.328 -0.021 0.000 1.185 35 H CA -0.163 55.947 56.048 0.104 0.000 1.264 35 H CB 1.269 31.152 29.762 0.203 0.000 1.607 35 H HN 0.533 nan 8.280 nan 0.000 0.550 36 W N 0.318 121.604 121.300 -0.024 0.000 2.799 36 W HA 0.525 5.185 4.660 -0.000 0.000 0.349 36 W C -1.151 175.236 176.519 -0.220 0.000 1.100 36 W CA -0.348 57.047 57.345 0.083 0.000 1.174 36 W CB 1.264 30.823 29.460 0.165 0.000 1.427 36 W HN 0.372 nan 8.180 nan 0.000 0.547 37 Y N 0.576 121.250 120.300 0.624 0.000 2.534 37 Y HA 0.321 4.871 4.550 -0.000 0.000 0.345 37 Y C -0.449 175.528 175.900 0.127 0.000 1.031 37 Y CA -1.439 56.913 58.100 0.422 0.000 1.022 37 Y CB 2.143 40.835 38.460 0.387 0.000 1.292 37 Y HN 0.274 nan 8.280 nan 0.000 0.459 38 Q N 2.608 122.365 119.800 -0.072 0.000 2.331 38 Q HA 0.419 4.758 4.340 -0.000 0.000 0.267 38 Q C -1.480 174.305 176.000 -0.358 0.000 1.006 38 Q CA -0.887 54.469 55.803 -0.745 0.000 0.818 38 Q CB 1.883 29.684 28.738 -1.560 0.000 1.276 38 Q HN 0.813 nan 8.270 nan 0.000 0.450 39 Q N 4.329 123.938 119.800 -0.318 0.000 2.401 39 Q HA 0.285 4.625 4.340 -0.000 0.000 0.260 39 Q C -0.954 174.957 176.000 -0.148 0.000 1.034 39 Q CA -0.760 54.980 55.803 -0.106 0.000 0.737 39 Q CB 0.928 29.723 28.738 0.094 0.000 1.227 39 Q HN 0.416 nan 8.270 nan 0.000 0.488 40 K N 0.904 121.224 120.400 -0.133 0.000 2.143 40 K HA 0.066 4.386 4.320 -0.000 0.000 0.239 40 K C 1.387 177.961 176.600 -0.043 0.000 1.048 40 K CA 0.757 56.987 56.287 -0.095 0.000 0.867 40 K CB 0.316 32.780 32.500 -0.060 0.000 1.088 40 K HN 0.890 nan 8.250 nan 0.000 0.510 41 S N 0.907 116.592 115.700 -0.026 0.000 2.320 41 S HA -0.307 4.163 4.470 -0.000 0.000 0.320 41 S C 0.736 175.341 174.600 0.008 0.000 1.090 41 S CA 1.882 60.081 58.200 -0.002 0.000 1.631 41 S CB -0.400 62.801 63.200 0.002 0.000 1.389 41 S HN 0.697 nan 8.310 nan 0.000 0.474 42 E N 1.180 121.384 120.200 0.008 0.000 3.575 42 E HA 0.312 4.662 4.350 -0.000 0.000 0.201 42 E C -0.357 176.247 176.600 0.008 0.000 0.999 42 E CA -0.095 56.311 56.400 0.011 0.000 1.315 42 E CB 1.044 30.754 29.700 0.017 0.000 1.146 42 E HN 0.646 nan 8.360 nan 0.000 0.453 43 T N -0.673 113.885 114.554 0.006 0.000 3.210 43 T HA 0.320 4.670 4.350 -0.000 0.000 0.290 43 T C 0.628 175.334 174.700 0.010 0.000 1.229 43 T CA -0.711 61.396 62.100 0.012 0.000 0.920 43 T CB 0.516 69.395 68.868 0.019 0.000 2.279 43 T HN 0.102 nan 8.240 nan 0.000 0.552 44 S N 0.916 116.629 115.700 0.023 0.000 2.621 44 S HA 0.633 5.103 4.470 -0.000 0.000 0.302 44 S C -3.070 171.560 174.600 0.050 0.000 1.093 44 S CA -1.678 56.536 58.200 0.024 0.000 1.017 44 S CB 0.986 64.208 63.200 0.036 0.000 1.077 44 S HN 0.274 nan 8.310 nan 0.000 0.517 45 P HA 0.374 nan 4.420 nan 0.000 0.271 45 P C -1.133 176.315 177.300 0.246 0.000 1.216 45 P CA -0.388 62.789 63.100 0.129 0.000 0.771 45 P CB 0.275 32.004 31.700 0.049 0.000 0.864 46 K N 5.102 125.685 120.400 0.305 0.000 2.213 46 K HA 0.438 4.758 4.320 -0.000 0.000 0.270 46 K C -2.481 174.422 176.600 0.505 0.000 1.002 46 K CA -2.031 54.484 56.287 0.380 0.000 0.868 46 K CB 0.072 32.839 32.500 0.445 0.000 1.093 46 K HN 0.246 nan 8.250 nan 0.000 0.454 47 P HA -0.014 nan 4.420 nan 0.000 0.267 47 P C -0.105 177.343 177.300 0.247 0.000 1.205 47 P CA -0.115 63.097 63.100 0.186 0.000 0.765 47 P CB 0.525 32.331 31.700 0.176 0.000 0.828 48 W N 4.192 125.426 121.300 -0.110 0.000 2.728 48 W HA 0.291 4.951 4.660 -0.000 0.000 0.270 48 W C -0.055 176.403 176.519 -0.101 0.000 1.150 48 W CA 0.229 57.520 57.345 -0.090 0.000 1.518 48 W CB 0.564 29.986 29.460 -0.064 0.000 1.069 48 W HN 0.192 nan 8.180 nan 0.000 0.590 49 I N 0.861 121.494 120.570 0.104 0.000 2.586 49 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 49 I C -0.746 175.336 176.117 -0.057 0.000 1.147 49 I CA -1.028 60.248 61.300 -0.040 0.000 1.047 49 I CB 1.644 39.654 38.000 0.017 0.000 1.244 49 I HN -0.176 nan 8.210 nan 0.000 0.429 50 Y N 4.383 124.529 120.300 -0.258 0.000 2.565 50 Y HA 0.915 5.465 4.550 -0.000 0.000 0.325 50 Y C 1.065 176.831 175.900 -0.224 0.000 1.221 50 Y CA -0.101 57.654 58.100 -0.575 0.000 1.316 50 Y CB 0.032 38.093 38.460 -0.664 0.000 1.404 50 Y HN 0.769 nan 8.280 nan 0.000 0.527 51 G N 0.477 109.299 108.800 0.037 0.000 2.596 51 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.304 51 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.304 51 G C 0.452 175.422 174.900 0.116 0.000 1.189 51 G CA 0.901 46.064 45.100 0.105 0.000 0.986 51 G HN 1.158 nan 8.290 nan 0.000 0.548 52 T N -0.234 114.379 114.554 0.099 0.000 3.252 52 T HA 0.436 4.786 4.350 -0.000 0.000 0.295 52 T C 1.334 176.109 174.700 0.126 0.000 0.897 52 T CA 1.252 63.481 62.100 0.216 0.000 0.905 52 T CB 0.145 69.222 68.868 0.349 0.000 1.202 52 T HN 1.572 nan 8.240 nan 0.000 0.592 53 S N 0.306 115.997 115.700 -0.015 0.000 2.817 53 S HA 0.246 4.716 4.470 -0.000 0.000 0.262 53 S C -0.206 174.275 174.600 -0.198 0.000 1.051 53 S CA -0.622 57.536 58.200 -0.071 0.000 1.185 53 S CB -0.117 63.060 63.200 -0.040 0.000 1.152 53 S HN 0.241 nan 8.310 nan 0.000 0.653 54 N N 2.885 121.345 118.700 -0.400 0.000 2.457 54 N HA 0.498 5.238 4.740 -0.000 0.000 0.250 54 N C -0.794 174.272 175.510 -0.741 0.000 0.982 54 N CA -0.487 52.157 53.050 -0.676 0.000 0.941 54 N CB 1.008 38.774 38.487 -1.202 0.000 1.120 54 N HN 0.293 nan 8.380 nan 0.000 0.505 55 L N 1.472 122.450 121.223 -0.407 0.000 2.490 55 L HA 0.080 4.420 4.340 -0.000 0.000 0.274 55 L C 1.617 178.332 176.870 -0.258 0.000 1.201 55 L CA -0.427 54.211 54.840 -0.336 0.000 0.869 55 L CB 0.326 42.232 42.059 -0.256 0.000 1.123 55 L HN 0.629 nan 8.230 nan 0.000 0.484 56 A N 2.959 125.654 122.820 -0.209 0.000 1.834 56 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 56 A C 0.840 178.397 177.584 -0.044 0.000 1.203 56 A CA 1.451 53.501 52.037 0.021 0.000 0.621 56 A CB -0.073 18.895 19.000 -0.053 0.000 0.841 56 A HN 0.694 nan 8.150 nan 0.000 0.446 57 S N -5.164 110.412 115.700 -0.207 0.000 2.714 57 S HA 0.458 4.928 4.470 -0.000 0.000 0.297 57 S C 0.238 174.706 174.600 -0.220 0.000 0.993 57 S CA 0.120 58.227 58.200 -0.155 0.000 0.844 57 S CB 0.621 63.774 63.200 -0.079 0.000 1.043 57 S HN 2.114 nan 8.310 nan 0.000 0.457 58 G N 0.851 109.559 108.800 -0.153 0.000 2.175 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 58 G C 0.077 174.859 174.900 -0.197 0.000 0.979 58 G CA 0.464 45.490 45.100 -0.123 0.000 0.663 58 G HN 1.200 nan 8.290 nan 0.000 0.533 59 V N 3.251 122.955 119.914 -0.350 0.000 2.385 59 V HA 0.410 4.530 4.120 -0.000 0.000 0.269 59 V C -0.716 175.298 176.094 -0.134 0.000 1.043 59 V CA -1.339 60.653 62.300 -0.514 0.000 0.906 59 V CB 1.225 32.478 31.823 -0.949 0.000 0.995 59 V HN 0.294 nan 8.190 nan 0.000 0.467 60 P HA 0.046 nan 4.420 nan 0.000 0.270 60 P C 0.978 178.360 177.300 0.136 0.000 1.223 60 P CA -0.022 63.157 63.100 0.132 0.000 0.785 60 P CB 1.242 33.063 31.700 0.201 0.000 0.923 61 V N 0.639 120.582 119.914 0.048 0.000 3.305 61 V HA -0.165 3.955 4.120 -0.000 0.000 0.269 61 V C 2.394 178.490 176.094 0.003 0.000 1.157 61 V CA 1.327 63.638 62.300 0.019 0.000 1.157 61 V CB -1.534 30.283 31.823 -0.010 0.000 0.772 61 V HN 0.608 nan 8.190 nan 0.000 0.498 62 R N -0.093 120.391 120.500 -0.027 0.000 2.120 62 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 62 R C 0.576 176.764 176.300 -0.187 0.000 1.123 62 R CA 0.772 56.781 56.100 -0.151 0.000 0.975 62 R CB -0.588 29.556 30.300 -0.261 0.000 0.866 62 R HN 0.459 nan 8.270 nan 0.000 0.446 63 F N 2.019 121.951 119.950 -0.029 0.000 2.418 63 F HA 0.254 4.780 4.527 -0.000 0.000 0.341 63 F C 0.399 176.146 175.800 -0.089 0.000 1.120 63 F CA 0.240 58.215 58.000 -0.040 0.000 1.232 63 F CB 1.479 40.500 39.000 0.035 0.000 1.175 63 F HN 0.176 nan 8.300 nan 0.000 0.569 64 S N 0.472 116.230 115.700 0.097 0.000 2.560 64 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 64 S C -0.818 173.743 174.600 -0.064 0.000 1.141 64 S CA -0.933 57.261 58.200 -0.010 0.000 0.902 64 S CB 0.992 64.176 63.200 -0.028 0.000 1.104 64 S HN 0.970 nan 8.310 nan 0.000 0.454 65 G N 0.068 108.835 108.800 -0.056 0.000 2.454 65 G HA2 0.784 4.744 3.960 -0.000 0.000 0.329 65 G HA3 0.784 4.744 3.960 -0.000 0.000 0.329 65 G C -0.948 173.978 174.900 0.044 0.000 1.177 65 G CA -0.803 44.284 45.100 -0.023 0.000 0.951 65 G HN 1.329 nan 8.290 nan 0.000 0.485 66 S N -0.960 114.802 115.700 0.104 0.000 2.548 66 S HA 0.799 5.269 4.470 -0.000 0.000 0.278 66 S C -0.325 174.319 174.600 0.072 0.000 1.150 66 S CA 0.387 58.630 58.200 0.072 0.000 0.907 66 S CB 1.105 64.314 63.200 0.016 0.000 1.108 66 S HN 2.246 nan 8.310 nan 0.000 0.459 67 G N 1.602 110.379 108.800 -0.039 0.000 2.313 67 G HA2 0.571 4.530 3.960 -0.000 0.000 0.296 67 G HA3 0.571 4.530 3.960 -0.000 0.000 0.296 67 G C -1.200 173.367 174.900 -0.555 0.000 1.356 67 G CA 0.114 45.004 45.100 -0.349 0.000 0.833 67 G HN 1.893 nan 8.290 nan 0.000 0.552 68 S N -1.560 113.650 115.700 -0.817 0.000 2.556 68 S HA 0.743 5.213 4.470 -0.000 0.000 0.280 68 S C 0.963 175.360 174.600 -0.338 0.000 1.141 68 S CA 0.636 58.544 58.200 -0.486 0.000 0.883 68 S CB 1.293 64.384 63.200 -0.181 0.000 1.103 68 S HN 2.872 nan 8.310 nan 0.000 0.453 69 G N 2.723 111.490 108.800 -0.056 0.000 5.218 69 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.342 69 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.342 69 G C 0.986 175.982 174.900 0.159 0.000 1.391 69 G CA 2.039 47.179 45.100 0.066 0.000 1.096 69 G HN 2.063 nan 8.290 nan 0.000 0.831 70 T N -1.941 112.657 114.554 0.073 0.000 2.959 70 T HA 0.569 4.919 4.350 -0.000 0.000 0.254 70 T C 0.715 175.517 174.700 0.170 0.000 1.003 70 T CA 1.095 63.280 62.100 0.141 0.000 0.950 70 T CB 0.727 69.639 68.868 0.073 0.000 1.090 70 T HN 0.796 nan 8.240 nan 0.000 0.503 71 S N 1.041 116.738 115.700 -0.006 0.000 2.500 71 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 71 S C -1.654 172.856 174.600 -0.150 0.000 1.092 71 S CA -0.691 57.523 58.200 0.023 0.000 1.030 71 S CB 1.223 64.409 63.200 -0.023 0.000 1.031 71 S HN 0.359 nan 8.310 nan 0.000 0.483 72 Y N 0.234 120.606 120.300 0.120 0.000 2.571 72 Y HA 0.640 5.190 4.550 -0.000 0.000 0.341 72 Y C 0.062 176.117 175.900 0.258 0.000 1.076 72 Y CA -0.846 57.370 58.100 0.192 0.000 1.029 72 Y CB 2.001 40.601 38.460 0.232 0.000 1.308 72 Y HN 0.772 nan 8.280 nan 0.000 0.461 73 S N 1.276 117.215 115.700 0.399 0.000 2.579 73 S HA 0.816 5.286 4.470 -0.000 0.000 0.272 73 S C -1.950 172.661 174.600 0.018 0.000 1.141 73 S CA -0.907 57.437 58.200 0.239 0.000 0.843 73 S CB 2.223 65.482 63.200 0.098 0.000 1.122 73 S HN 0.767 nan 8.310 nan 0.000 0.468 74 L N 2.137 123.202 121.223 -0.265 0.000 2.376 74 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 74 L C -0.434 176.248 176.870 -0.313 0.000 0.987 74 L CA -0.115 54.408 54.840 -0.528 0.000 0.828 74 L CB 1.951 43.276 42.059 -1.223 0.000 1.249 74 L HN 1.122 nan 8.230 nan 0.000 0.409 75 T N 2.647 117.078 114.554 -0.204 0.000 2.932 75 T HA 0.743 5.093 4.350 -0.000 0.000 0.289 75 T C -0.467 174.135 174.700 -0.163 0.000 1.039 75 T CA -0.693 61.311 62.100 -0.160 0.000 1.024 75 T CB 1.685 70.488 68.868 -0.109 0.000 1.090 75 T HN 0.436 nan 8.240 nan 0.000 0.496 76 I N 2.052 122.495 120.570 -0.210 0.000 2.512 76 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 76 I C 1.002 176.979 176.117 -0.232 0.000 1.069 76 I CA -1.035 60.071 61.300 -0.324 0.000 1.056 76 I CB 2.277 40.011 38.000 -0.443 0.000 1.229 76 I HN 0.713 nan 8.210 nan 0.000 0.429 77 S N 3.129 118.705 115.700 -0.207 0.000 2.398 77 S HA -0.105 4.365 4.470 -0.000 0.000 0.220 77 S C 0.734 175.251 174.600 -0.140 0.000 1.038 77 S CA 1.252 59.366 58.200 -0.142 0.000 1.080 77 S CB -0.071 63.057 63.200 -0.120 0.000 1.039 77 S HN 0.712 nan 8.310 nan 0.000 0.419 78 S N 1.436 117.043 115.700 -0.155 0.000 2.596 78 S HA 0.517 4.987 4.470 -0.000 0.000 0.318 78 S C -0.462 174.043 174.600 -0.158 0.000 1.097 78 S CA -0.633 57.490 58.200 -0.129 0.000 1.080 78 S CB 1.452 64.595 63.200 -0.094 0.000 0.991 78 S HN 0.356 nan 8.310 nan 0.000 0.471 79 M N 4.030 123.547 119.600 -0.138 0.000 2.251 79 M HA 0.177 4.657 4.480 -0.000 0.000 0.343 79 M C -0.065 176.181 176.300 -0.090 0.000 1.245 79 M CA 1.165 56.388 55.300 -0.128 0.000 1.061 79 M CB -0.315 32.230 32.600 -0.091 0.000 1.723 79 M HN 0.688 nan 8.290 nan 0.000 0.449 80 E N 2.680 122.836 120.200 -0.074 0.000 2.446 80 E HA 0.612 4.962 4.350 -0.000 0.000 0.269 80 E C 0.404 176.999 176.600 -0.008 0.000 0.977 80 E CA -0.485 55.892 56.400 -0.039 0.000 0.854 80 E CB 0.779 30.457 29.700 -0.037 0.000 1.545 80 E HN 0.719 nan 8.360 nan 0.000 0.448 81 A N 1.357 124.175 122.820 -0.004 0.000 1.849 81 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 81 A C 1.666 179.270 177.584 0.033 0.000 1.225 81 A CA 2.309 54.347 52.037 0.002 0.000 0.653 81 A CB -1.134 17.865 19.000 -0.002 0.000 0.844 81 A HN 0.768 nan 8.150 nan 0.000 0.453 82 E N -0.383 119.856 120.200 0.064 0.000 2.516 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.206 82 E C -0.113 176.591 176.600 0.173 0.000 1.107 82 E CA 1.363 57.830 56.400 0.112 0.000 0.903 82 E CB -0.416 29.375 29.700 0.152 0.000 0.838 82 E HN 0.558 nan 8.360 nan 0.000 0.574 83 D N 0.775 121.269 120.400 0.156 0.000 2.417 83 D HA 0.164 4.804 4.640 -0.000 0.000 0.207 83 D C 0.221 176.640 176.300 0.198 0.000 1.075 83 D CA 0.376 54.525 54.000 0.247 0.000 0.851 83 D CB 0.466 41.362 40.800 0.159 0.000 0.976 83 D HN 0.302 nan 8.370 nan 0.000 0.505 84 A N 0.771 123.649 122.820 0.096 0.000 2.484 84 A HA 0.569 4.889 4.320 -0.000 0.000 0.268 84 A C 0.390 177.989 177.584 0.024 0.000 1.114 84 A CA 0.531 52.608 52.037 0.066 0.000 0.780 84 A CB -0.147 18.866 19.000 0.020 0.000 1.061 84 A HN 0.202 nan 8.150 nan 0.000 0.505 85 A N 2.242 125.077 122.820 0.025 0.000 2.428 85 A HA 0.733 5.053 4.320 -0.000 0.000 0.304 85 A C -0.322 177.173 177.584 -0.149 0.000 1.085 85 A CA -0.301 51.663 52.037 -0.122 0.000 0.605 85 A CB 0.098 18.909 19.000 -0.317 0.000 1.393 85 A HN 0.934 nan 8.150 nan 0.000 0.541 86 T N 0.863 115.238 114.554 -0.299 0.000 2.794 86 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 86 T C -1.458 172.865 174.700 -0.628 0.000 0.987 86 T CA 0.235 62.136 62.100 -0.331 0.000 0.993 86 T CB 0.452 69.165 68.868 -0.259 0.000 0.939 86 T HN 0.363 nan 8.240 nan 0.000 0.449 87 Y N 1.816 121.907 120.300 -0.349 0.000 2.352 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 87 Y C -0.511 175.281 175.900 -0.179 0.000 0.992 87 Y CA -1.013 57.007 58.100 -0.135 0.000 1.100 87 Y CB 1.145 39.639 38.460 0.058 0.000 1.192 87 Y HN 0.595 nan 8.280 nan 0.000 0.458 88 Y N 1.082 121.637 120.300 0.425 0.000 2.562 88 Y HA 0.643 5.193 4.550 -0.000 0.000 0.343 88 Y C -0.230 175.790 175.900 0.199 0.000 1.025 88 Y CA -1.547 56.721 58.100 0.280 0.000 1.082 88 Y CB 1.536 40.122 38.460 0.209 0.000 1.264 88 Y HN 0.654 nan 8.280 nan 0.000 0.478 89 c N 0.535 119.124 118.600 -0.019 0.000 2.379 89 c HA 0.658 5.228 4.570 -0.000 0.000 0.323 89 c C -0.248 173.744 174.090 -0.164 0.000 1.262 89 c CA -0.825 55.200 56.329 -0.506 0.000 1.581 89 c CB 1.024 42.815 42.510 -1.197 0.000 2.221 89 c HN 0.746 nan 8.230 nan 0.000 0.497 90 Q N 0.860 120.582 119.800 -0.129 0.000 2.386 90 Q HA 0.504 4.844 4.340 -0.000 0.000 0.172 90 Q C -0.831 174.892 176.000 -0.462 0.000 1.009 90 Q CA -0.082 55.515 55.803 -0.344 0.000 1.039 90 Q CB 1.008 29.606 28.738 -0.233 0.000 1.544 90 Q HN 0.897 nan 8.270 nan 0.000 0.515 91 Q N 0.189 119.567 119.800 -0.704 0.000 2.821 91 Q HA 0.100 4.440 4.340 -0.000 0.000 0.217 91 Q C -1.705 173.987 176.000 -0.513 0.000 0.775 91 Q CA 0.083 55.614 55.803 -0.454 0.000 0.930 91 Q CB 0.038 28.577 28.738 -0.331 0.000 1.511 91 Q HN 0.709 nan 8.270 nan 0.000 0.457 92 W N 3.694 124.828 121.300 -0.278 0.000 2.817 92 W HA 0.365 5.025 4.660 -0.000 0.000 0.433 92 W C 1.174 177.584 176.519 -0.181 0.000 0.838 92 W CA -0.264 56.789 57.345 -0.487 0.000 2.356 92 W CB 0.444 29.493 29.460 -0.685 0.000 1.216 92 W HN 0.506 nan 8.180 nan 0.000 0.793 93 N N 0.038 118.821 118.700 0.139 0.000 2.418 93 N HA 0.020 4.760 4.740 -0.000 0.000 0.199 93 N C 0.447 175.986 175.510 0.048 0.000 1.044 93 N CA 0.911 54.011 53.050 0.082 0.000 0.943 93 N CB 0.170 38.674 38.487 0.029 0.000 1.154 93 N HN -0.055 nan 8.380 nan 0.000 0.467 94 S N -0.419 115.268 115.700 -0.021 0.000 2.681 94 S HA 0.473 4.943 4.470 -0.000 0.000 0.299 94 S C -0.981 173.338 174.600 -0.467 0.000 1.113 94 S CA -0.639 57.442 58.200 -0.198 0.000 1.013 94 S CB 1.000 64.135 63.200 -0.109 0.000 1.076 94 S HN 0.160 nan 8.310 nan 0.000 0.534 95 Y N 1.608 121.675 120.300 -0.389 0.000 2.320 95 Y HA 0.483 5.033 4.550 -0.000 0.000 0.324 95 Y C -1.895 173.803 175.900 -0.337 0.000 1.190 95 Y CA -2.029 55.690 58.100 -0.635 0.000 1.215 95 Y CB 0.217 38.415 38.460 -0.436 0.000 1.221 95 Y HN 0.404 nan 8.280 nan 0.000 0.486 96 P HA 0.160 nan 4.420 nan 0.000 0.290 96 P C -1.556 175.569 177.300 -0.293 0.000 1.276 96 P CA -0.618 62.351 63.100 -0.217 0.000 0.808 96 P CB 0.651 32.288 31.700 -0.105 0.000 0.966 97 Y N 1.239 121.453 120.300 -0.144 0.000 2.730 97 Y HA 0.114 4.664 4.550 -0.000 0.000 0.354 97 Y C 1.539 177.148 175.900 -0.485 0.000 1.139 97 Y CA 0.063 57.899 58.100 -0.442 0.000 1.516 97 Y CB -1.047 37.017 38.460 -0.661 0.000 1.204 97 Y HN 0.274 nan 8.280 nan 0.000 0.520 98 T N 0.308 114.693 114.554 -0.280 0.000 2.922 98 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 98 T C -0.390 174.104 174.700 -0.343 0.000 1.005 98 T CA -0.721 61.258 62.100 -0.202 0.000 1.061 98 T CB 1.133 69.932 68.868 -0.115 0.000 1.007 98 T HN 0.214 nan 8.240 nan 0.000 0.502 99 F N -0.210 119.622 119.950 -0.196 0.000 2.497 99 F HA 0.672 5.199 4.527 -0.000 0.000 0.331 99 F C 1.107 176.845 175.800 -0.103 0.000 1.060 99 F CA -0.636 57.250 58.000 -0.191 0.000 0.989 99 F CB 1.612 40.483 39.000 -0.216 0.000 1.245 99 F HN 0.922 nan 8.300 nan 0.000 0.486 100 G N -0.130 108.762 108.800 0.153 0.000 2.437 100 G HA2 0.442 4.402 3.960 -0.000 0.000 0.319 100 G HA3 0.442 4.402 3.960 -0.000 0.000 0.319 100 G C 0.648 175.665 174.900 0.194 0.000 1.158 100 G CA -0.251 44.909 45.100 0.100 0.000 0.899 100 G HN 0.904 nan 8.290 nan 0.000 0.502 101 G N 0.102 108.987 108.800 0.142 0.000 2.957 101 G HA2 0.365 4.325 3.960 -0.000 0.000 0.207 101 G HA3 0.365 4.325 3.960 -0.000 0.000 0.207 101 G C 0.826 175.864 174.900 0.229 0.000 1.389 101 G CA 1.452 46.651 45.100 0.165 0.000 0.796 101 G HN 1.908 nan 8.290 nan 0.000 0.704 102 G N -3.959 104.891 108.800 0.084 0.000 2.340 102 G HA2 0.497 4.457 3.960 -0.000 0.000 0.298 102 G HA3 0.497 4.457 3.960 -0.000 0.000 0.298 102 G C -1.317 173.538 174.900 -0.074 0.000 1.498 102 G CA 0.100 45.128 45.100 -0.120 0.000 0.847 102 G HN 0.679 nan 8.290 nan 0.000 0.594 103 T N 1.658 116.144 114.554 -0.114 0.000 2.879 103 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 103 T C -0.475 174.206 174.700 -0.032 0.000 0.993 103 T CA -0.744 61.329 62.100 -0.045 0.000 0.975 103 T CB 1.787 70.669 68.868 0.024 0.000 0.981 103 T HN 0.368 nan 8.240 nan 0.000 0.439 104 K N 2.602 122.997 120.400 -0.008 0.000 2.201 104 K HA 0.461 4.781 4.320 -0.000 0.000 0.278 104 K C -0.957 175.672 176.600 0.049 0.000 1.027 104 K CA -0.849 55.450 56.287 0.021 0.000 0.909 104 K CB 1.532 34.062 32.500 0.050 0.000 1.062 104 K HN 0.305 nan 8.250 nan 0.000 0.465 105 L N 3.658 124.923 121.223 0.070 0.000 2.337 105 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 105 L C -0.445 176.471 176.870 0.077 0.000 1.018 105 L CA -0.435 54.454 54.840 0.082 0.000 0.876 105 L CB 0.974 43.116 42.059 0.138 0.000 1.236 105 L HN 0.436 nan 8.230 nan 0.000 0.436 106 E N 2.862 123.114 120.200 0.085 0.000 2.229 106 E HA 0.355 4.705 4.350 -0.000 0.000 0.283 106 E C -0.496 176.164 176.600 0.099 0.000 1.030 106 E CA 0.072 56.540 56.400 0.113 0.000 0.836 106 E CB 1.387 31.176 29.700 0.149 0.000 1.068 106 E HN 0.439 nan 8.360 nan 0.000 0.401 107 I N 3.030 123.654 120.570 0.090 0.000 2.359 107 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 107 I C -0.391 175.777 176.117 0.085 0.000 0.987 107 I CA -0.702 60.631 61.300 0.054 0.000 1.225 107 I CB 0.685 38.689 38.000 0.006 0.000 1.366 107 I HN 0.364 nan 8.210 nan 0.000 0.466 108 K N 6.386 126.823 120.400 0.061 0.000 2.120 108 K HA 0.516 4.836 4.320 -0.000 0.000 0.245 108 K C -0.436 176.040 176.600 -0.208 0.000 1.024 108 K CA -0.394 55.926 56.287 0.055 0.000 0.906 108 K CB 0.944 33.500 32.500 0.094 0.000 1.051 108 K HN 0.583 nan 8.250 nan 0.000 0.491 109 R N -0.805 119.416 120.500 -0.465 0.000 2.762 109 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 109 R C -1.702 174.387 176.300 -0.353 0.000 1.038 109 R CA -0.902 54.862 56.100 -0.560 0.000 0.906 109 R CB 1.618 31.305 30.300 -1.022 0.000 1.259 109 R HN 0.684 nan 8.270 nan 0.000 0.457 110 A N 1.361 124.054 122.820 -0.210 0.000 2.328 110 A HA 0.301 4.621 4.320 -0.000 0.000 0.284 110 A C -0.710 176.895 177.584 0.034 0.000 1.160 110 A CA -0.361 51.651 52.037 -0.042 0.000 0.818 110 A CB 0.300 19.288 19.000 -0.019 0.000 1.087 110 A HN 0.558 nan 8.150 nan 0.000 0.504 111 D N 0.761 121.270 120.400 0.180 0.000 2.563 111 D HA 0.309 4.949 4.640 -0.000 0.000 0.229 111 D C 0.246 176.696 176.300 0.251 0.000 1.159 111 D CA 1.866 56.049 54.000 0.305 0.000 0.869 111 D CB 0.481 41.405 40.800 0.207 0.000 1.203 111 D HN 0.795 nan 8.370 nan 0.000 0.478 112 A N 0.825 123.858 122.820 0.355 0.000 2.459 112 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 112 A C -0.492 177.314 177.584 0.370 0.000 1.039 112 A CA -0.533 51.680 52.037 0.293 0.000 0.698 112 A CB 1.506 20.659 19.000 0.254 0.000 1.261 112 A HN 0.558 nan 8.150 nan 0.000 0.405 113 A N 3.804 126.786 122.820 0.269 0.000 2.371 113 A HA 0.725 5.045 4.320 -0.000 0.000 0.257 113 A C -2.106 175.576 177.584 0.163 0.000 1.089 113 A CA -1.162 51.024 52.037 0.248 0.000 0.794 113 A CB -0.293 18.802 19.000 0.157 0.000 1.029 113 A HN 0.622 nan 8.150 nan 0.000 0.488 114 P HA 0.243 nan 4.420 nan 0.000 0.276 114 P C -0.559 176.730 177.300 -0.019 0.000 1.244 114 P CA -0.115 62.958 63.100 -0.044 0.000 0.801 114 P CB 0.842 32.282 31.700 -0.434 0.000 1.006 115 T N 1.414 115.977 114.554 0.015 0.000 3.145 115 T HA 0.254 4.604 4.350 -0.000 0.000 0.348 115 T C 0.404 175.113 174.700 0.015 0.000 1.299 115 T CA -0.310 61.806 62.100 0.027 0.000 1.037 115 T CB -0.343 68.563 68.868 0.064 0.000 1.122 115 T HN 0.079 nan 8.240 nan 0.000 0.600 116 V N 2.543 122.438 119.914 -0.033 0.000 3.096 116 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 116 V C 0.697 176.778 176.094 -0.022 0.000 1.088 116 V CA -0.128 62.142 62.300 -0.050 0.000 1.129 116 V CB 1.509 33.271 31.823 -0.102 0.000 1.014 116 V HN 0.764 nan 8.190 nan 0.000 0.486 117 S N 2.571 118.252 115.700 -0.032 0.000 2.652 117 S HA 0.482 4.952 4.470 -0.000 0.000 0.273 117 S C -0.893 173.564 174.600 -0.238 0.000 1.172 117 S CA -0.416 57.711 58.200 -0.122 0.000 1.009 117 S CB 1.046 64.276 63.200 0.050 0.000 1.094 117 S HN 0.613 nan 8.310 nan 0.000 0.471 118 I N 3.956 124.336 120.570 -0.317 0.000 2.437 118 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 118 I C -1.577 174.224 176.117 -0.526 0.000 0.984 118 I CA -0.781 60.402 61.300 -0.196 0.000 1.214 118 I CB 0.789 38.829 38.000 0.066 0.000 1.365 118 I HN 0.540 nan 8.210 nan 0.000 0.469 119 F N 6.726 126.597 119.950 -0.131 0.000 2.547 119 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 119 F C -2.358 173.212 175.800 -0.384 0.000 1.121 119 F CA -2.038 55.802 58.000 -0.267 0.000 0.911 119 F CB 1.603 40.460 39.000 -0.239 0.000 1.179 119 F HN 0.244 nan 8.300 nan 0.000 0.443 120 P HA 0.275 nan 4.420 nan 0.000 0.281 120 P C -2.531 174.647 177.300 -0.204 0.000 1.249 120 P CA -1.425 61.356 63.100 -0.532 0.000 0.810 120 P CB 0.205 31.487 31.700 -0.696 0.000 1.008 121 P HA -0.028 nan 4.420 nan 0.000 0.266 121 P C -0.091 177.111 177.300 -0.163 0.000 1.195 121 P CA 0.253 63.229 63.100 -0.207 0.000 0.768 121 P CB 0.413 31.895 31.700 -0.364 0.000 0.838 122 S N 1.362 116.982 115.700 -0.134 0.000 2.549 122 S HA 0.056 4.526 4.470 -0.000 0.000 0.283 122 S C 1.710 176.253 174.600 -0.094 0.000 1.320 122 S CA 0.031 58.173 58.200 -0.097 0.000 1.058 122 S CB -0.049 63.100 63.200 -0.085 0.000 0.882 122 S HN 0.495 nan 8.310 nan 0.000 0.498 123 S N 4.021 119.681 115.700 -0.066 0.000 2.383 123 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 123 S C 1.296 175.865 174.600 -0.052 0.000 1.030 123 S CA 1.439 59.609 58.200 -0.051 0.000 1.002 123 S CB -0.642 62.541 63.200 -0.028 0.000 0.829 123 S HN 0.888 nan 8.310 nan 0.000 0.467 124 E N 0.930 121.101 120.200 -0.050 0.000 2.409 124 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 124 E C 2.177 178.744 176.600 -0.055 0.000 1.024 124 E CA 0.855 57.228 56.400 -0.045 0.000 0.861 124 E CB -0.133 29.542 29.700 -0.040 0.000 0.788 124 E HN 0.747 nan 8.360 nan 0.000 0.521 125 Q N 0.426 120.181 119.800 -0.075 0.000 2.226 125 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 125 Q C 1.855 177.799 176.000 -0.095 0.000 0.945 125 Q CA 0.284 56.034 55.803 -0.088 0.000 0.861 125 Q CB 0.223 28.893 28.738 -0.113 0.000 0.953 125 Q HN 0.243 nan 8.270 nan 0.000 0.490 126 L N 0.881 122.038 121.223 -0.110 0.000 2.633 126 L HA -0.090 4.250 4.340 -0.000 0.000 0.235 126 L C 2.066 178.899 176.870 -0.062 0.000 1.163 126 L CA 0.630 55.405 54.840 -0.108 0.000 0.859 126 L CB -0.296 41.689 42.059 -0.123 0.000 0.973 126 L HN 0.230 nan 8.230 nan 0.000 0.451 127 T N -0.487 114.035 114.554 -0.052 0.000 2.622 127 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 127 T C 1.925 176.605 174.700 -0.033 0.000 1.047 127 T CA 2.017 64.096 62.100 -0.035 0.000 1.159 127 T CB -0.208 68.640 68.868 -0.033 0.000 0.863 127 T HN 0.570 nan 8.240 nan 0.000 0.422 128 S N 0.405 116.081 115.700 -0.040 0.000 2.603 128 S HA 0.283 4.753 4.470 -0.000 0.000 0.229 128 S C 1.759 176.337 174.600 -0.037 0.000 0.972 128 S CA 0.600 58.779 58.200 -0.035 0.000 0.935 128 S CB -0.449 62.728 63.200 -0.038 0.000 0.769 128 S HN 0.828 nan 8.310 nan 0.000 0.536 129 G N 0.461 109.234 108.800 -0.045 0.000 2.155 129 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.257 129 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.257 129 G C 0.229 175.090 174.900 -0.065 0.000 0.983 129 G CA -0.208 44.867 45.100 -0.043 0.000 0.676 129 G HN 1.093 nan 8.290 nan 0.000 0.528 130 G N -0.557 108.190 108.800 -0.088 0.000 2.343 130 G HA2 0.823 4.783 3.960 -0.000 0.000 0.319 130 G HA3 0.823 4.783 3.960 -0.000 0.000 0.319 130 G C -0.241 174.551 174.900 -0.180 0.000 1.126 130 G CA 0.323 45.360 45.100 -0.106 0.000 0.889 130 G HN 1.594 nan 8.290 nan 0.000 0.457 131 A N 1.840 124.519 122.820 -0.235 0.000 2.375 131 A HA 0.760 5.080 4.320 -0.000 0.000 0.295 131 A C -0.258 177.155 177.584 -0.286 0.000 1.066 131 A CA -0.563 51.243 52.037 -0.386 0.000 0.722 131 A CB 1.524 20.009 19.000 -0.859 0.000 1.206 131 A HN 0.720 nan 8.150 nan 0.000 0.435 132 S N 1.258 116.818 115.700 -0.233 0.000 2.552 132 S HA 0.514 4.984 4.470 -0.000 0.000 0.314 132 S C -0.156 174.341 174.600 -0.173 0.000 1.099 132 S CA -0.555 57.534 58.200 -0.184 0.000 1.070 132 S CB 1.460 64.578 63.200 -0.137 0.000 0.998 132 S HN 0.664 nan 8.310 nan 0.000 0.474 133 V N 3.780 123.575 119.914 -0.198 0.000 2.488 133 V HA 0.341 4.461 4.120 -0.000 0.000 0.277 133 V C 0.138 176.199 176.094 -0.055 0.000 1.046 133 V CA -0.507 61.729 62.300 -0.106 0.000 0.986 133 V CB 0.750 32.484 31.823 -0.149 0.000 0.989 133 V HN 0.661 nan 8.190 nan 0.000 0.475 134 V N 3.784 123.767 119.914 0.115 0.000 2.667 134 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 134 V C -0.114 176.111 176.094 0.219 0.000 1.048 134 V CA -0.489 61.872 62.300 0.102 0.000 0.928 134 V CB 1.813 33.552 31.823 -0.141 0.000 1.004 134 V HN 1.040 nan 8.190 nan 0.000 0.444 135 c N 4.780 123.428 118.600 0.080 0.000 2.782 135 c HA 0.760 5.330 4.570 -0.000 0.000 0.328 135 c C -1.656 172.378 174.090 -0.094 0.000 1.145 135 c CA -0.541 55.765 56.329 -0.038 0.000 1.358 135 c CB 0.977 43.422 42.510 -0.109 0.000 1.841 135 c HN 0.680 nan 8.230 nan 0.000 0.477 136 F N 6.304 126.326 119.950 0.120 0.000 2.427 136 F HA 0.543 5.070 4.527 -0.000 0.000 0.348 136 F C -0.069 175.714 175.800 -0.028 0.000 1.125 136 F CA -1.322 56.715 58.000 0.062 0.000 0.989 136 F CB 1.474 40.558 39.000 0.140 0.000 1.165 136 F HN 0.241 nan 8.300 nan 0.000 0.442 137 L N 4.292 125.569 121.223 0.091 0.000 2.407 137 L HA 0.312 4.652 4.340 -0.000 0.000 0.261 137 L C 0.161 177.035 176.870 0.007 0.000 1.108 137 L CA -0.033 54.737 54.840 -0.115 0.000 0.995 137 L CB -0.526 41.305 42.059 -0.379 0.000 1.349 137 L HN 0.593 nan 8.230 nan 0.000 0.423 138 N N 2.036 120.799 118.700 0.105 0.000 2.493 138 N HA 0.128 4.868 4.740 -0.000 0.000 0.275 138 N C 0.131 175.795 175.510 0.258 0.000 1.186 138 N CA -0.535 52.627 53.050 0.187 0.000 0.978 138 N CB 0.621 39.183 38.487 0.124 0.000 1.184 138 N HN 0.440 nan 8.380 nan 0.000 0.487 139 N N 0.086 118.943 118.700 0.261 0.000 2.707 139 N HA -0.226 4.514 4.740 -0.000 0.000 0.253 139 N C -1.139 174.563 175.510 0.319 0.000 0.998 139 N CA 0.433 53.617 53.050 0.224 0.000 0.751 139 N CB -1.280 37.290 38.487 0.138 0.000 0.920 139 N HN 0.338 nan 8.380 nan 0.000 0.539 140 F N -1.419 118.604 119.950 0.122 0.000 2.557 140 F HA 0.830 5.357 4.527 -0.000 0.000 0.336 140 F C -0.315 175.675 175.800 0.317 0.000 1.058 140 F CA -1.913 56.160 58.000 0.122 0.000 0.988 140 F CB 0.975 39.893 39.000 -0.137 0.000 1.275 140 F HN 0.004 nan 8.300 nan 0.000 0.488 141 Y N 2.045 122.471 120.300 0.210 0.000 2.436 141 Y HA 0.498 5.048 4.550 -0.000 0.000 0.327 141 Y C -3.021 173.112 175.900 0.388 0.000 1.138 141 Y CA -2.266 55.959 58.100 0.207 0.000 1.042 141 Y CB 2.212 40.777 38.460 0.174 0.000 1.302 141 Y HN 0.555 nan 8.280 nan 0.000 0.439 142 P HA 0.070 nan 4.420 nan 0.000 0.279 142 P C -0.085 176.976 177.300 -0.399 0.000 1.282 142 P CA -0.183 62.510 63.100 -0.679 0.000 0.788 142 P CB 0.894 32.273 31.700 -0.534 0.000 1.139 143 K N -0.623 119.322 120.400 -0.759 0.000 2.515 143 K HA -0.085 4.235 4.320 -0.000 0.000 0.196 143 K C -0.046 176.450 176.600 -0.174 0.000 1.038 143 K CA 1.059 56.826 56.287 -0.867 0.000 0.967 143 K CB -1.287 30.454 32.500 -1.264 0.000 0.780 143 K HN 0.208 nan 8.250 nan 0.000 0.483 144 D N 1.274 121.664 120.400 -0.017 0.000 2.336 144 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 144 D C -0.826 175.688 176.300 0.356 0.000 1.213 144 D CA -0.224 53.848 54.000 0.120 0.000 0.870 144 D CB 0.081 40.900 40.800 0.031 0.000 1.076 144 D HN 0.348 nan 8.370 nan 0.000 0.483 145 I N 3.092 123.850 120.570 0.313 0.000 2.722 145 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 145 I C -1.740 174.471 176.117 0.157 0.000 1.267 145 I CA -0.818 60.636 61.300 0.256 0.000 1.036 145 I CB 1.955 40.030 38.000 0.126 0.000 1.281 145 I HN 0.112 nan 8.210 nan 0.000 0.423 146 N N 6.343 125.093 118.700 0.085 0.000 2.446 146 N HA 0.430 5.170 4.740 -0.000 0.000 0.265 146 N C -1.647 173.858 175.510 -0.009 0.000 0.975 146 N CA -0.257 52.827 53.050 0.057 0.000 0.928 146 N CB 1.912 40.425 38.487 0.043 0.000 1.160 146 N HN 0.328 nan 8.380 nan 0.000 0.495 147 V N 4.488 124.390 119.914 -0.020 0.000 2.311 147 V HA 0.332 4.452 4.120 -0.000 0.000 0.275 147 V C 0.334 176.354 176.094 -0.123 0.000 1.022 147 V CA -0.698 61.529 62.300 -0.121 0.000 0.830 147 V CB 0.702 32.421 31.823 -0.173 0.000 1.012 147 V HN 0.464 nan 8.190 nan 0.000 0.452 148 K N 3.805 124.110 120.400 -0.159 0.000 2.183 148 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 148 K C -1.178 175.319 176.600 -0.172 0.000 1.009 148 K CA -0.417 55.811 56.287 -0.097 0.000 0.888 148 K CB 1.584 34.053 32.500 -0.052 0.000 1.078 148 K HN 0.566 nan 8.250 nan 0.000 0.459 149 W N 2.535 123.830 121.300 -0.008 0.000 2.469 149 W HA 0.331 4.991 4.660 0.000 0.000 0.320 149 W C 0.046 176.538 176.519 -0.044 0.000 1.086 149 W CA -0.549 56.791 57.345 -0.008 0.000 1.211 149 W CB 1.296 30.768 29.460 0.021 0.000 1.298 149 W HN 0.152 nan 8.180 nan 0.000 0.525 150 K N 4.338 124.850 120.400 0.186 0.000 2.426 150 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 150 K C -1.067 175.466 176.600 -0.111 0.000 0.936 150 K CA -0.773 55.520 56.287 0.010 0.000 0.801 150 K CB 1.915 34.386 32.500 -0.049 0.000 1.139 150 K HN 0.383 nan 8.250 nan 0.000 0.424 151 I N 3.130 123.555 120.570 -0.242 0.000 2.382 151 I HA 0.090 4.260 4.170 -0.000 0.000 0.286 151 I C -0.487 175.342 176.117 -0.479 0.000 1.002 151 I CA -0.441 60.541 61.300 -0.529 0.000 1.135 151 I CB 1.574 39.229 38.000 -0.575 0.000 1.288 151 I HN 0.681 nan 8.210 nan 0.000 0.448 152 D N 5.491 125.618 120.400 -0.456 0.000 2.686 152 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 152 D C 1.073 177.244 176.300 -0.215 0.000 1.160 152 D CA 1.560 55.375 54.000 -0.308 0.000 0.645 152 D CB -0.927 39.690 40.800 -0.305 0.000 1.039 152 D HN 1.136 nan 8.370 nan 0.000 0.423 153 G N -0.758 107.931 108.800 -0.184 0.000 2.198 153 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 153 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 153 G C 0.182 175.013 174.900 -0.115 0.000 1.025 153 G CA 0.598 45.623 45.100 -0.125 0.000 0.769 153 G HN 0.636 nan 8.290 nan 0.000 0.507 154 S N -0.617 114.997 115.700 -0.144 0.000 2.513 154 S HA 0.583 5.053 4.470 -0.000 0.000 0.299 154 S C -0.315 174.238 174.600 -0.078 0.000 1.087 154 S CA -0.784 57.348 58.200 -0.114 0.000 1.012 154 S CB 2.489 65.596 63.200 -0.155 0.000 1.044 154 S HN 0.441 nan 8.310 nan 0.000 0.485 155 E N 1.636 121.815 120.200 -0.036 0.000 2.167 155 E HA 0.391 4.741 4.350 -0.000 0.000 0.284 155 E C -0.689 175.926 176.600 0.026 0.000 1.016 155 E CA -0.535 55.870 56.400 0.008 0.000 0.817 155 E CB 0.632 30.341 29.700 0.015 0.000 1.080 155 E HN 0.332 nan 8.360 nan 0.000 0.397 156 R N 2.150 122.691 120.500 0.068 0.000 2.599 156 R HA 0.141 4.481 4.340 -0.000 0.000 0.295 156 R C 0.212 176.579 176.300 0.110 0.000 0.963 156 R CA -0.271 55.867 56.100 0.064 0.000 0.883 156 R CB 1.064 31.383 30.300 0.031 0.000 1.171 156 R HN 0.561 nan 8.270 nan 0.000 0.450 157 Q N 1.356 121.204 119.800 0.081 0.000 2.157 157 Q HA 0.117 4.457 4.340 -0.000 0.000 0.235 157 Q C -0.619 175.418 176.000 0.061 0.000 0.803 157 Q CA -0.127 55.733 55.803 0.095 0.000 0.967 157 Q CB 0.082 28.876 28.738 0.093 0.000 1.150 157 Q HN 0.470 nan 8.270 nan 0.000 0.482 158 N N 1.100 119.822 118.700 0.038 0.000 2.420 158 N HA 0.335 5.075 4.740 -0.000 0.000 0.262 158 N C 0.632 176.145 175.510 0.006 0.000 1.144 158 N CA 1.454 54.519 53.050 0.025 0.000 0.952 158 N CB 0.292 38.793 38.487 0.023 0.000 1.081 158 N HN 0.403 nan 8.380 nan 0.000 0.480 159 G N 1.951 110.756 108.800 0.008 0.000 2.132 159 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 159 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 159 G C -0.139 174.740 174.900 -0.035 0.000 0.989 159 G CA 0.183 45.275 45.100 -0.014 0.000 0.676 159 G HN 0.740 nan 8.290 nan 0.000 0.522 160 V N 0.807 120.723 119.914 0.003 0.000 2.364 160 V HA 0.738 4.858 4.120 -0.000 0.000 0.272 160 V C 0.245 176.389 176.094 0.083 0.000 1.036 160 V CA -0.903 61.414 62.300 0.029 0.000 0.880 160 V CB 1.229 33.136 31.823 0.140 0.000 0.991 160 V HN 0.507 nan 8.190 nan 0.000 0.460 161 L N 7.640 128.903 121.223 0.068 0.000 2.287 161 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 161 L C -0.171 176.741 176.870 0.069 0.000 1.055 161 L CA 0.236 55.122 54.840 0.076 0.000 0.863 161 L CB 0.672 42.762 42.059 0.051 0.000 1.245 161 L HN 0.745 nan 8.230 nan 0.000 0.432 162 N N 1.927 120.655 118.700 0.047 0.000 2.487 162 N HA 0.677 5.417 4.740 -0.000 0.000 0.292 162 N C -1.119 174.285 175.510 -0.178 0.000 1.108 162 N CA -0.507 52.434 53.050 -0.182 0.000 0.956 162 N CB 1.755 40.009 38.487 -0.387 0.000 1.176 162 N HN 0.405 nan 8.380 nan 0.000 0.484 163 S N 0.237 115.734 115.700 -0.339 0.000 2.572 163 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 163 S C -1.114 173.462 174.600 -0.041 0.000 1.150 163 S CA -0.888 57.332 58.200 0.033 0.000 0.944 163 S CB 1.193 64.447 63.200 0.090 0.000 1.071 163 S HN 0.393 nan 8.310 nan 0.000 0.479 164 W N 1.614 122.982 121.300 0.114 0.000 2.594 164 W HA 0.598 5.258 4.660 -0.000 0.000 0.365 164 W C 0.400 176.991 176.519 0.120 0.000 1.196 164 W CA -0.853 56.573 57.345 0.134 0.000 1.258 164 W CB 1.524 31.056 29.460 0.121 0.000 1.405 164 W HN 0.677 nan 8.180 nan 0.000 0.640 165 T N -2.254 112.545 114.554 0.408 0.000 2.888 165 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 165 T C -0.527 174.337 174.700 0.273 0.000 1.063 165 T CA -0.802 61.446 62.100 0.248 0.000 1.010 165 T CB 2.439 71.392 68.868 0.142 0.000 1.214 165 T HN 0.154 nan 8.240 nan 0.000 0.533 166 D N 0.049 120.526 120.400 0.128 0.000 2.539 166 D HA 0.228 4.868 4.640 -0.000 0.000 0.276 166 D C 0.064 176.252 176.300 -0.186 0.000 1.206 166 D CA -0.503 53.534 54.000 0.061 0.000 1.081 166 D CB 0.870 41.689 40.800 0.033 0.000 1.142 166 D HN 0.510 nan 8.370 nan 0.000 0.595 167 Q N 0.956 120.570 119.800 -0.311 0.000 2.311 167 Q HA 0.056 4.396 4.340 -0.000 0.000 0.272 167 Q C -0.497 175.372 176.000 -0.218 0.000 1.012 167 Q CA 0.104 55.642 55.803 -0.443 0.000 0.891 167 Q CB 0.694 29.252 28.738 -0.300 0.000 1.201 167 Q HN 0.290 nan 8.270 nan 0.000 0.391 168 D N 0.477 120.755 120.400 -0.203 0.000 2.382 168 D HA -0.002 4.638 4.640 -0.000 0.000 0.245 168 D C 0.144 176.397 176.300 -0.079 0.000 1.120 168 D CA 0.151 54.089 54.000 -0.105 0.000 0.890 168 D CB 0.972 41.722 40.800 -0.083 0.000 1.201 168 D HN 0.340 nan 8.370 nan 0.000 0.433 169 S N 2.532 118.207 115.700 -0.042 0.000 2.562 169 S HA -0.051 4.419 4.470 -0.000 0.000 0.221 169 S C 1.496 176.090 174.600 -0.011 0.000 0.975 169 S CA 0.158 58.347 58.200 -0.018 0.000 0.918 169 S CB 0.020 63.222 63.200 0.004 0.000 0.772 169 S HN 0.610 nan 8.310 nan 0.000 0.531 170 K N 1.892 122.281 120.400 -0.019 0.000 2.141 170 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 170 K C 0.191 176.775 176.600 -0.027 0.000 1.045 170 K CA 1.540 57.818 56.287 -0.014 0.000 0.971 170 K CB 0.176 32.670 32.500 -0.009 0.000 0.795 170 K HN 0.368 nan 8.250 nan 0.000 0.459 171 D N -1.322 119.053 120.400 -0.041 0.000 2.582 171 D HA 0.158 4.798 4.640 -0.000 0.000 0.246 171 D C -0.588 175.660 176.300 -0.086 0.000 1.334 171 D CA -0.249 53.719 54.000 -0.053 0.000 0.805 171 D CB 0.942 41.721 40.800 -0.035 0.000 1.087 171 D HN 0.029 nan 8.370 nan 0.000 0.499 172 S N -0.530 115.108 115.700 -0.103 0.000 3.473 172 S HA -0.214 4.256 4.470 -0.000 0.000 0.339 172 S C 0.662 175.158 174.600 -0.175 0.000 1.148 172 S CA 1.270 59.382 58.200 -0.146 0.000 0.969 172 S CB -2.382 60.736 63.200 -0.137 0.000 0.936 172 S HN 0.780 nan 8.310 nan 0.000 0.530 173 T N -1.392 113.068 114.554 -0.157 0.000 2.897 173 T HA 0.761 5.111 4.350 -0.000 0.000 0.278 173 T C 0.012 174.518 174.700 -0.323 0.000 0.981 173 T CA -0.696 61.339 62.100 -0.108 0.000 0.973 173 T CB 0.886 69.772 68.868 0.029 0.000 1.092 173 T HN 0.166 nan 8.240 nan 0.000 0.543 174 Y N -0.787 119.434 120.300 -0.131 0.000 2.699 174 Y HA 0.710 5.260 4.550 -0.000 0.000 0.326 174 Y C 0.541 176.427 175.900 -0.022 0.000 1.141 174 Y CA -0.858 57.127 58.100 -0.191 0.000 1.246 174 Y CB 2.024 40.161 38.460 -0.537 0.000 1.426 174 Y HN 0.757 nan 8.280 nan 0.000 0.559 175 S N 0.977 116.875 115.700 0.330 0.000 2.543 175 S HA 0.525 4.995 4.470 -0.000 0.000 0.274 175 S C -1.436 173.360 174.600 0.327 0.000 1.149 175 S CA -0.854 57.563 58.200 0.361 0.000 0.866 175 S CB 1.812 65.104 63.200 0.154 0.000 1.111 175 S HN 0.564 nan 8.310 nan 0.000 0.457 176 M N 1.759 121.484 119.600 0.210 0.000 2.631 176 M HA 0.706 5.186 4.480 -0.000 0.000 0.288 176 M C -1.496 174.771 176.300 -0.055 0.000 1.260 176 M CA -0.448 54.777 55.300 -0.125 0.000 0.842 176 M CB 2.272 34.708 32.600 -0.273 0.000 1.743 176 M HN 0.680 nan 8.290 nan 0.000 0.461 177 S N 0.773 116.385 115.700 -0.148 0.000 2.548 177 S HA 0.662 5.132 4.470 -0.000 0.000 0.276 177 S C -1.702 172.890 174.600 -0.013 0.000 1.129 177 S CA -0.400 57.859 58.200 0.100 0.000 0.931 177 S CB 1.837 65.134 63.200 0.161 0.000 1.068 177 S HN 0.678 nan 8.310 nan 0.000 0.480 178 S N 2.648 118.420 115.700 0.119 0.000 2.672 178 S HA 0.669 5.139 4.470 -0.000 0.000 0.291 178 S C -1.312 173.537 174.600 0.415 0.000 1.145 178 S CA -0.369 57.970 58.200 0.231 0.000 1.013 178 S CB 1.231 64.576 63.200 0.242 0.000 1.017 178 S HN 0.716 nan 8.310 nan 0.000 0.487 179 T N 4.956 119.649 114.554 0.231 0.000 2.809 179 T HA 0.415 4.765 4.350 -0.000 0.000 0.284 179 T C -0.918 173.677 174.700 -0.175 0.000 0.992 179 T CA -0.449 61.682 62.100 0.051 0.000 0.957 179 T CB 1.077 69.950 68.868 0.008 0.000 0.942 179 T HN 0.467 nan 8.240 nan 0.000 0.439 180 L N 4.770 125.662 121.223 -0.551 0.000 2.261 180 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 180 L C -0.034 176.641 176.870 -0.325 0.000 1.059 180 L CA 0.080 54.532 54.840 -0.648 0.000 0.816 180 L CB 0.230 41.597 42.059 -1.153 0.000 1.191 180 L HN 0.654 nan 8.230 nan 0.000 0.431 181 T N 6.970 121.408 114.554 -0.192 0.000 2.743 181 T HA 0.656 5.006 4.350 -0.000 0.000 0.292 181 T C -0.122 174.528 174.700 -0.083 0.000 0.972 181 T CA -0.520 61.507 62.100 -0.121 0.000 0.967 181 T CB 0.603 69.424 68.868 -0.078 0.000 0.926 181 T HN 0.626 nan 8.240 nan 0.000 0.459 182 L N 0.113 121.294 121.223 -0.070 0.000 2.510 182 L HA 0.871 5.211 4.340 -0.000 0.000 0.252 182 L C -0.449 176.410 176.870 -0.018 0.000 1.091 182 L CA -1.393 53.438 54.840 -0.014 0.000 0.888 182 L CB 1.652 43.744 42.059 0.053 0.000 1.507 182 L HN 0.523 nan 8.230 nan 0.000 0.407 183 T N -2.326 112.243 114.554 0.024 0.000 2.922 183 T HA 0.242 4.592 4.350 -0.000 0.000 0.285 183 T C 0.780 175.521 174.700 0.069 0.000 1.005 183 T CA -0.292 61.820 62.100 0.020 0.000 1.061 183 T CB 1.581 70.463 68.868 0.023 0.000 1.007 183 T HN 0.913 nan 8.240 nan 0.000 0.502 184 K N 0.892 121.317 120.400 0.041 0.000 2.442 184 K HA -0.153 4.167 4.320 -0.000 0.000 0.198 184 K C 0.582 177.260 176.600 0.130 0.000 1.044 184 K CA 1.358 57.706 56.287 0.103 0.000 0.948 184 K CB -0.191 32.335 32.500 0.042 0.000 0.762 184 K HN 0.697 nan 8.250 nan 0.000 0.472 185 D N 1.325 121.773 120.400 0.079 0.000 2.232 185 D HA -0.174 4.466 4.640 -0.000 0.000 0.220 185 D C 1.834 178.155 176.300 0.034 0.000 0.982 185 D CA 0.745 54.771 54.000 0.042 0.000 0.892 185 D CB -0.546 40.265 40.800 0.017 0.000 1.040 185 D HN 0.234 nan 8.370 nan 0.000 0.463 186 E N 0.170 120.403 120.200 0.056 0.000 2.160 186 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 186 E C 1.994 178.678 176.600 0.139 0.000 0.991 186 E CA 0.872 57.309 56.400 0.062 0.000 0.810 186 E CB -0.481 29.280 29.700 0.101 0.000 0.742 186 E HN 0.439 nan 8.360 nan 0.000 0.466 187 Y N 1.198 121.538 120.300 0.067 0.000 2.109 187 Y HA 0.006 4.556 4.550 -0.000 0.000 0.281 187 Y C 1.724 177.695 175.900 0.118 0.000 1.113 187 Y CA 1.982 60.155 58.100 0.122 0.000 1.098 187 Y CB -0.282 38.189 38.460 0.019 0.000 0.996 187 Y HN 0.009 nan 8.280 nan 0.000 0.485 188 E N 0.494 120.756 120.200 0.102 0.000 2.501 188 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 188 E C 1.404 177.951 176.600 -0.088 0.000 1.072 188 E CA 0.409 56.795 56.400 -0.022 0.000 0.885 188 E CB -0.179 29.598 29.700 0.128 0.000 0.813 188 E HN 0.376 nan 8.360 nan 0.000 0.556 189 R N 0.498 120.910 120.500 -0.146 0.000 2.507 189 R HA 0.093 4.433 4.340 -0.000 0.000 0.298 189 R C -0.650 175.403 176.300 -0.412 0.000 0.999 189 R CA 0.215 56.163 56.100 -0.255 0.000 1.082 189 R CB 0.199 30.324 30.300 -0.291 0.000 1.246 189 R HN 0.185 nan 8.270 nan 0.000 0.553 190 H N -1.626 117.397 119.070 -0.078 0.000 3.012 190 H HA 0.200 4.756 4.556 -0.000 0.000 0.367 190 H C -0.395 174.872 175.328 -0.101 0.000 1.211 190 H CA -0.729 55.253 56.048 -0.111 0.000 1.139 190 H CB 2.314 31.987 29.762 -0.148 0.000 1.838 190 H HN 0.006 nan 8.280 nan 0.000 0.550 191 N N 0.101 118.792 118.700 -0.015 0.000 2.724 191 N HA -0.030 4.710 4.740 -0.000 0.000 0.226 191 N C -0.048 175.377 175.510 -0.143 0.000 1.030 191 N CA 0.218 53.245 53.050 -0.040 0.000 1.038 191 N CB 0.431 38.894 38.487 -0.039 0.000 1.475 191 N HN 0.449 nan 8.380 nan 0.000 0.472 192 S N 0.383 115.917 115.700 -0.277 0.000 2.481 192 S HA 0.108 4.578 4.470 -0.000 0.000 0.282 192 S C -1.118 173.127 174.600 -0.591 0.000 1.243 192 S CA -0.413 57.588 58.200 -0.332 0.000 1.078 192 S CB -0.253 62.800 63.200 -0.245 0.000 0.916 192 S HN 0.230 nan 8.310 nan 0.000 0.495 193 Y N 2.250 122.263 120.300 -0.479 0.000 2.356 193 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 193 Y C 0.691 176.482 175.900 -0.182 0.000 0.958 193 Y CA -0.573 57.306 58.100 -0.369 0.000 1.196 193 Y CB 1.793 39.875 38.460 -0.630 0.000 1.137 193 Y HN 0.658 nan 8.280 nan 0.000 0.485 194 T N 2.354 116.924 114.554 0.026 0.000 2.855 194 T HA 0.328 4.678 4.350 -0.000 0.000 0.281 194 T C -1.073 173.613 174.700 -0.023 0.000 1.007 194 T CA -0.577 61.530 62.100 0.012 0.000 1.009 194 T CB 1.298 70.130 68.868 -0.061 0.000 0.983 194 T HN 0.687 nan 8.240 nan 0.000 0.455 195 c N 3.790 122.281 118.600 -0.183 0.000 2.362 195 c HA 0.523 5.093 4.570 -0.000 0.000 0.309 195 c C 0.099 173.991 174.090 -0.329 0.000 1.110 195 c CA -0.574 55.454 56.329 -0.501 0.000 1.485 195 c CB -1.199 40.975 42.510 -0.560 0.000 1.949 195 c HN 1.007 nan 8.230 nan 0.000 0.419 196 E N 3.284 123.304 120.200 -0.300 0.000 2.204 196 E HA 0.728 5.078 4.350 -0.000 0.000 0.276 196 E C -0.683 175.797 176.600 -0.200 0.000 0.974 196 E CA -0.311 55.972 56.400 -0.195 0.000 0.815 196 E CB 1.555 31.175 29.700 -0.133 0.000 1.119 196 E HN 0.837 nan 8.360 nan 0.000 0.393 197 A N 2.806 125.536 122.820 -0.150 0.000 2.414 197 A HA 0.341 4.661 4.320 -0.000 0.000 0.286 197 A C -0.802 176.743 177.584 -0.066 0.000 1.073 197 A CA -0.825 51.130 52.037 -0.137 0.000 0.727 197 A CB 1.174 20.052 19.000 -0.205 0.000 1.215 197 A HN 0.574 nan 8.150 nan 0.000 0.430 198 T N 1.246 115.782 114.554 -0.030 0.000 2.782 198 T HA 0.491 4.841 4.350 -0.000 0.000 0.298 198 T C -0.256 174.493 174.700 0.082 0.000 0.944 198 T CA 0.014 62.122 62.100 0.014 0.000 1.001 198 T CB -0.057 68.815 68.868 0.006 0.000 0.932 198 T HN 0.726 nan 8.240 nan 0.000 0.524 199 H N 1.432 120.485 119.070 -0.027 0.000 2.731 199 H HA 0.406 4.962 4.556 -0.000 0.000 0.368 199 H C 0.745 176.089 175.328 0.026 0.000 1.168 199 H CA -1.349 54.704 56.048 0.008 0.000 1.181 199 H CB 1.847 31.607 29.762 -0.004 0.000 1.743 199 H HN 0.473 nan 8.280 nan 0.000 0.547 200 K N 1.051 121.099 120.400 -0.587 0.000 2.664 200 K HA -0.065 4.255 4.320 -0.000 0.000 0.193 200 K C 0.164 176.603 176.600 -0.270 0.000 1.028 200 K CA 1.407 57.458 56.287 -0.393 0.000 1.005 200 K CB -0.238 32.032 32.500 -0.385 0.000 0.815 200 K HN 0.717 nan 8.250 nan 0.000 0.496 201 T N -4.964 109.485 114.554 -0.175 0.000 3.044 201 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 201 T C 1.086 175.799 174.700 0.021 0.000 1.019 201 T CA -0.220 61.872 62.100 -0.012 0.000 0.921 201 T CB 0.669 69.609 68.868 0.122 0.000 1.053 201 T HN 0.018 nan 8.240 nan 0.000 0.533 202 S N 0.854 116.560 115.700 0.009 0.000 2.760 202 S HA 0.170 4.640 4.470 -0.000 0.000 0.263 202 S C 0.979 175.580 174.600 0.002 0.000 1.007 202 S CA 0.736 58.943 58.200 0.012 0.000 1.358 202 S CB 0.052 63.267 63.200 0.024 0.000 1.228 202 S HN 0.904 nan 8.310 nan 0.000 0.684 203 T N -0.445 114.106 114.554 -0.005 0.000 4.700 203 T HA -0.190 4.160 4.350 -0.000 0.000 0.326 203 T C -0.043 174.654 174.700 -0.006 0.000 0.923 203 T CA 1.361 63.456 62.100 -0.007 0.000 2.025 203 T CB -2.170 66.694 68.868 -0.007 0.000 2.058 203 T HN 0.317 nan 8.240 nan 0.000 0.896 204 S N 2.118 117.815 115.700 -0.005 0.000 2.721 204 S HA 0.560 5.030 4.470 -0.000 0.000 0.264 204 S C -2.706 171.888 174.600 -0.011 0.000 1.161 204 S CA -1.103 57.092 58.200 -0.008 0.000 1.113 204 S CB 1.741 64.938 63.200 -0.005 0.000 1.079 204 S HN 0.234 nan 8.310 nan 0.000 0.479 205 P HA 0.122 nan 4.420 nan 0.000 0.263 205 P C -0.422 176.855 177.300 -0.039 0.000 1.195 205 P CA -0.341 62.742 63.100 -0.030 0.000 0.762 205 P CB 0.192 31.869 31.700 -0.039 0.000 0.799 206 I N 4.257 124.800 120.570 -0.046 0.000 2.618 206 I HA 0.039 4.209 4.170 -0.000 0.000 0.284 206 I C 0.507 176.576 176.117 -0.079 0.000 1.146 206 I CA -0.089 61.178 61.300 -0.055 0.000 1.425 206 I CB -0.222 37.738 38.000 -0.066 0.000 1.383 206 I HN 0.082 nan 8.210 nan 0.000 0.562 207 V N 4.165 124.039 119.914 -0.068 0.000 2.604 207 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 207 V C -0.311 175.744 176.094 -0.065 0.000 1.043 207 V CA -1.015 61.239 62.300 -0.077 0.000 0.888 207 V CB 2.104 33.889 31.823 -0.062 0.000 0.995 207 V HN 0.631 nan 8.190 nan 0.000 0.429 208 K N 1.640 121.996 120.400 -0.073 0.000 2.443 208 K HA 0.858 5.178 4.320 -0.000 0.000 0.252 208 K C -0.851 175.753 176.600 0.006 0.000 0.933 208 K CA -0.076 56.186 56.287 -0.042 0.000 0.792 208 K CB 2.171 34.629 32.500 -0.070 0.000 1.185 208 K HN 1.026 nan 8.250 nan 0.000 0.425 209 S N 2.531 118.266 115.700 0.059 0.000 2.625 209 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 209 S C -2.031 172.702 174.600 0.222 0.000 1.161 209 S CA -0.701 57.561 58.200 0.103 0.000 0.820 209 S CB 0.407 63.607 63.200 0.000 0.000 1.137 209 S HN 0.497 nan 8.310 nan 0.000 0.470 210 F N 0.716 120.713 119.950 0.078 0.000 2.672 210 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 210 F C -1.383 174.494 175.800 0.129 0.000 1.113 210 F CA -0.885 57.161 58.000 0.078 0.000 0.996 210 F CB 0.880 39.919 39.000 0.064 0.000 1.286 210 F HN 0.395 nan 8.300 nan 0.000 0.441 211 N N 3.061 121.797 118.700 0.059 0.000 2.437 211 N HA 0.279 5.019 4.740 -0.000 0.000 0.259 211 N C -0.830 174.779 175.510 0.165 0.000 0.983 211 N CA -0.716 52.339 53.050 0.008 0.000 0.937 211 N CB 1.668 40.165 38.487 0.015 0.000 1.122 211 N HN 0.800 nan 8.380 nan 0.000 0.499 212 R N 1.564 122.155 120.500 0.151 0.000 2.523 212 R HA -0.015 4.325 4.340 -0.000 0.000 0.281 212 R C -0.483 175.914 176.300 0.163 0.000 0.969 212 R CA 0.694 56.934 56.100 0.232 0.000 1.093 212 R CB -0.491 29.868 30.300 0.097 0.000 0.917 212 R HN 0.445 nan 8.270 nan 0.000 0.408 213 N N 2.472 121.283 118.700 0.185 0.000 2.904 213 N HA 0.015 4.755 4.740 -0.000 0.000 0.257 213 N C -0.283 175.301 175.510 0.124 0.000 1.363 213 N CA -0.496 52.627 53.050 0.122 0.000 0.856 213 N CB 0.892 39.441 38.487 0.103 0.000 1.166 213 N HN 0.827 nan 8.380 nan 0.000 0.499 214 E N -0.036 120.239 120.200 0.126 0.000 2.226 214 E HA 0.175 4.525 4.350 -0.000 0.000 0.238 214 E C 0.117 176.773 176.600 0.092 0.000 0.859 214 E CA 0.111 56.598 56.400 0.145 0.000 1.114 214 E CB 0.203 30.023 29.700 0.200 0.000 1.184 214 E HN 0.157 nan 8.360 nan 0.000 0.517 215 C N 0.000 119.346 119.300 0.076 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 59.048 59.018 0.051 0.000 1.963 215 C CB 0.000 27.769 27.740 0.048 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568