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 2g1r_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.213 58.200 0.021 0.000 1.107 3 S CB 0.000 63.212 63.200 0.019 0.000 0.593 4 S N 2.255 117.945 115.700 -0.017 0.000 2.536 4 S HA 0.841 5.311 4.470 -0.000 0.000 0.287 4 S C -0.841 173.717 174.600 -0.069 0.000 1.101 4 S CA -0.722 57.447 58.200 -0.051 0.000 0.950 4 S CB 1.572 64.772 63.200 -0.001 0.000 1.056 4 S HN 1.657 nan 8.310 nan 0.000 0.481 5 V N 3.691 123.518 119.914 -0.144 0.000 2.531 5 V HA 0.594 4.714 4.120 -0.000 0.000 0.301 5 V C -0.746 175.296 176.094 -0.086 0.000 1.034 5 V CA -1.089 61.146 62.300 -0.109 0.000 0.865 5 V CB 0.957 32.690 31.823 -0.150 0.000 0.995 5 V HN 0.999 nan 8.190 nan 0.000 0.424 6 I N 6.989 127.553 120.570 -0.010 0.000 2.588 6 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 6 I C -0.130 176.001 176.117 0.023 0.000 1.119 6 I CA 0.120 61.430 61.300 0.016 0.000 1.419 6 I CB 0.840 38.862 38.000 0.036 0.000 1.394 6 I HN 0.478 nan 8.210 nan 0.000 0.562 7 L N 5.307 126.541 121.223 0.018 0.000 2.334 7 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 7 L C -0.045 176.765 176.870 -0.100 0.000 1.013 7 L CA -0.704 54.134 54.840 -0.003 0.000 0.816 7 L CB 1.711 43.809 42.059 0.064 0.000 1.278 7 L HN 0.478 nan 8.230 nan 0.000 0.431 8 T N 1.326 115.706 114.554 -0.290 0.000 2.845 8 T HA 0.169 4.519 4.350 -0.000 0.000 0.288 8 T C -0.221 174.116 174.700 -0.606 0.000 0.980 8 T CA -0.338 61.519 62.100 -0.405 0.000 1.071 8 T CB 0.774 69.359 68.868 -0.471 0.000 0.941 8 T HN 0.579 nan 8.240 nan 0.000 0.487 9 N N 1.798 120.236 118.700 -0.436 0.000 2.424 9 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 9 N C -1.571 173.716 175.510 -0.371 0.000 0.985 9 N CA -0.590 52.082 53.050 -0.630 0.000 0.921 9 N CB 0.639 38.847 38.487 -0.465 0.000 1.149 9 N HN 0.569 nan 8.380 nan 0.000 0.492 10 Y N 5.663 125.666 120.300 -0.495 0.000 2.356 10 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 10 Y C 0.413 176.183 175.900 -0.216 0.000 0.958 10 Y CA -0.520 57.453 58.100 -0.212 0.000 1.196 10 Y CB 0.500 38.972 38.460 0.020 0.000 1.137 10 Y HN 0.709 nan 8.280 nan 0.000 0.485 11 M N 4.811 124.037 119.600 -0.624 0.000 2.545 11 M HA -0.398 4.082 4.480 -0.000 0.000 0.192 11 M C -0.021 176.074 176.300 -0.340 0.000 0.512 11 M CA 1.573 56.542 55.300 -0.551 0.000 0.508 11 M CB -0.958 31.163 32.600 -0.799 0.000 1.844 11 M HN 0.809 nan 8.290 nan 0.000 0.756 12 D N -1.899 118.333 120.400 -0.281 0.000 3.079 12 D HA -0.168 4.471 4.640 -0.000 0.000 0.214 12 D C 1.040 177.334 176.300 -0.010 0.000 1.145 12 D CA 1.945 55.895 54.000 -0.082 0.000 0.958 12 D CB -1.134 39.776 40.800 0.184 0.000 1.117 12 D HN 0.833 nan 8.370 nan 0.000 0.416 13 T N -4.219 110.246 114.554 -0.149 0.000 2.975 13 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 13 T C 0.606 175.287 174.700 -0.032 0.000 0.984 13 T CA -0.165 61.873 62.100 -0.103 0.000 0.911 13 T CB 0.840 69.634 68.868 -0.125 0.000 1.127 13 T HN 0.078 nan 8.240 nan 0.000 0.514 14 Q N 0.482 120.243 119.800 -0.066 0.000 2.292 14 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 14 Q C -2.038 173.835 176.000 -0.211 0.000 1.024 14 Q CA -0.711 55.146 55.803 0.091 0.000 0.768 14 Q CB 2.205 31.199 28.738 0.428 0.000 1.250 14 Q HN 0.412 nan 8.270 nan 0.000 0.447 15 Y N 2.382 122.595 120.300 -0.144 0.000 2.331 15 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 15 Y C -0.802 175.046 175.900 -0.087 0.000 0.960 15 Y CA -0.853 57.038 58.100 -0.349 0.000 1.130 15 Y CB 1.087 39.076 38.460 -0.785 0.000 1.164 15 Y HN 0.482 nan 8.280 nan 0.000 0.458 16 Y N -0.018 120.332 120.300 0.084 0.000 2.597 16 Y HA 0.988 5.538 4.550 -0.000 0.000 0.340 16 Y C -0.295 175.697 175.900 0.155 0.000 1.097 16 Y CA -1.842 56.318 58.100 0.100 0.000 1.037 16 Y CB 1.386 39.876 38.460 0.051 0.000 1.305 16 Y HN 0.659 nan 8.280 nan 0.000 0.463 17 G N 0.092 109.119 108.800 0.378 0.000 2.949 17 G HA2 0.619 4.579 3.960 -0.000 0.000 0.285 17 G HA3 0.619 4.579 3.960 -0.000 0.000 0.285 17 G C -1.781 173.286 174.900 0.278 0.000 1.395 17 G CA -1.331 43.957 45.100 0.312 0.000 0.901 17 G HN 0.672 nan 8.290 nan 0.000 0.519 18 E N -0.702 119.625 120.200 0.211 0.000 2.248 18 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 18 E C -0.342 176.349 176.600 0.153 0.000 1.008 18 E CA -0.567 55.924 56.400 0.151 0.000 0.856 18 E CB 2.476 32.237 29.700 0.101 0.000 1.120 18 E HN 0.626 nan 8.360 nan 0.000 0.397 19 I N -2.810 117.824 120.570 0.108 0.000 2.994 19 I HA 0.760 4.930 4.170 -0.000 0.000 0.306 19 I C -0.596 175.570 176.117 0.081 0.000 1.195 19 I CA -1.141 60.208 61.300 0.083 0.000 1.001 19 I CB 2.381 40.394 38.000 0.020 0.000 1.244 19 I HN 0.531 nan 8.210 nan 0.000 0.437 20 G N 4.257 113.090 108.800 0.055 0.000 2.461 20 G HA2 0.753 4.713 3.960 -0.000 0.000 0.323 20 G HA3 0.753 4.713 3.960 -0.000 0.000 0.323 20 G C -1.144 173.785 174.900 0.048 0.000 1.229 20 G CA -0.729 44.412 45.100 0.068 0.000 0.941 20 G HN 0.608 nan 8.290 nan 0.000 0.477 21 I N 1.804 122.443 120.570 0.116 0.000 2.447 21 I HA 0.682 4.852 4.170 -0.000 0.000 0.287 21 I C 0.592 176.855 176.117 0.244 0.000 1.023 21 I CA -0.316 60.999 61.300 0.024 0.000 1.083 21 I CB 1.714 39.535 38.000 -0.299 0.000 1.245 21 I HN 1.013 nan 8.210 nan 0.000 0.434 22 G N 4.037 112.971 108.800 0.223 0.000 2.655 22 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.680 22 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.680 22 G C -0.695 174.323 174.900 0.197 0.000 1.302 22 G CA -0.931 44.359 45.100 0.315 0.000 0.872 22 G HN 0.552 nan 8.290 nan 0.000 0.540 23 T N 3.393 118.055 114.554 0.180 0.000 2.930 23 T HA 0.650 5.000 4.350 -0.000 0.000 0.313 23 T C -2.209 172.549 174.700 0.098 0.000 1.019 23 T CA -0.470 61.702 62.100 0.119 0.000 1.004 23 T CB 2.434 71.365 68.868 0.106 0.000 0.987 23 T HN 0.683 nan 8.240 nan 0.000 0.456 24 P HA 0.271 nan 4.420 nan 0.000 0.272 24 P C -2.765 174.589 177.300 0.089 0.000 1.240 24 P CA -1.687 61.453 63.100 0.066 0.000 0.791 24 P CB -0.158 31.567 31.700 0.041 0.000 0.978 25 P HA 0.098 nan 4.420 nan 0.000 0.271 25 P C -0.644 176.695 177.300 0.066 0.000 1.220 25 P CA 0.365 63.519 63.100 0.090 0.000 0.768 25 P CB 0.485 32.221 31.700 0.061 0.000 0.848 26 Q N 1.599 121.467 119.800 0.114 0.000 2.314 26 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 26 Q C -0.049 175.831 176.000 -0.200 0.000 0.951 26 Q CA -0.442 55.352 55.803 -0.016 0.000 0.909 26 Q CB 0.962 29.785 28.738 0.142 0.000 1.236 26 Q HN 0.373 nan 8.270 nan 0.000 0.444 27 T N 3.501 117.863 114.554 -0.321 0.000 2.851 27 T HA 0.358 4.708 4.350 -0.000 0.000 0.298 27 T C -0.614 173.731 174.700 -0.592 0.000 0.977 27 T CA 0.233 62.156 62.100 -0.295 0.000 1.126 27 T CB 0.068 68.847 68.868 -0.149 0.000 0.916 27 T HN 0.238 nan 8.240 nan 0.000 0.529 28 F N 1.349 121.283 119.950 -0.026 0.000 2.588 28 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 28 F C 0.470 176.243 175.800 -0.045 0.000 1.069 28 F CA -1.297 56.673 58.000 -0.050 0.000 0.931 28 F CB 1.821 40.752 39.000 -0.115 0.000 1.260 28 F HN 0.215 nan 8.300 nan 0.000 0.465 29 K N 2.505 122.993 120.400 0.147 0.000 2.234 29 K HA 0.657 4.977 4.320 -0.000 0.000 0.277 29 K C -1.028 175.593 176.600 0.036 0.000 1.038 29 K CA -0.670 55.684 56.287 0.112 0.000 0.888 29 K CB 1.671 34.206 32.500 0.059 0.000 1.091 29 K HN 0.484 nan 8.250 nan 0.000 0.467 30 V N -0.478 119.418 119.914 -0.031 0.000 3.040 30 V HA 0.557 4.677 4.120 -0.000 0.000 0.312 30 V C -0.451 175.438 176.094 -0.341 0.000 1.115 30 V CA -1.056 61.078 62.300 -0.276 0.000 0.998 30 V CB 1.926 33.432 31.823 -0.529 0.000 1.042 30 V HN 0.342 nan 8.190 nan 0.000 0.433 31 V N 2.786 122.395 119.914 -0.508 0.000 2.439 31 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 31 V C -0.466 175.386 176.094 -0.403 0.000 1.039 31 V CA -0.082 61.988 62.300 -0.382 0.000 0.913 31 V CB 1.068 32.524 31.823 -0.612 0.000 0.983 31 V HN 0.731 nan 8.190 nan 0.000 0.460 32 F N 3.135 123.104 119.950 0.031 0.000 2.375 32 F HA 0.332 4.858 4.527 -0.000 0.000 0.362 32 F C 0.433 176.286 175.800 0.088 0.000 1.129 32 F CA -0.427 57.622 58.000 0.081 0.000 1.154 32 F CB 0.643 39.728 39.000 0.141 0.000 1.205 32 F HN 0.429 nan 8.300 nan 0.000 0.513 33 D N 2.207 122.620 120.400 0.022 0.000 2.427 33 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 33 D C 1.024 177.269 176.300 -0.092 0.000 1.076 33 D CA -0.334 53.629 54.000 -0.062 0.000 0.849 33 D CB 1.101 41.862 40.800 -0.065 0.000 1.052 33 D HN 0.548 nan 8.370 nan 0.000 0.515 34 T N -0.060 114.344 114.554 -0.249 0.000 3.148 34 T HA 0.114 4.464 4.350 -0.000 0.000 0.253 34 T C 1.562 176.312 174.700 0.083 0.000 1.134 34 T CA 0.223 62.179 62.100 -0.238 0.000 1.051 34 T CB 0.161 68.525 68.868 -0.840 0.000 0.959 34 T HN 0.305 nan 8.240 nan 0.000 0.525 35 G N 0.991 109.830 108.800 0.064 0.000 3.141 35 G HA2 0.417 4.377 3.960 -0.000 0.000 0.218 35 G HA3 0.417 4.377 3.960 -0.000 0.000 0.218 35 G C 0.304 175.323 174.900 0.198 0.000 1.170 35 G CA 0.117 45.307 45.100 0.150 0.000 0.769 35 G HN 0.781 nan 8.290 nan 0.000 0.546 36 S N -2.130 113.687 115.700 0.196 0.000 2.625 36 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 36 S C -0.075 174.632 174.600 0.178 0.000 1.161 36 S CA -0.298 58.037 58.200 0.224 0.000 0.820 36 S CB 1.770 65.194 63.200 0.372 0.000 1.137 36 S HN -0.074 nan 8.310 nan 0.000 0.470 37 S N 0.373 116.169 115.700 0.160 0.000 2.780 37 S HA 0.385 4.855 4.470 -0.000 0.000 0.248 37 S C -0.453 174.216 174.600 0.115 0.000 1.036 37 S CA -0.419 57.859 58.200 0.130 0.000 1.061 37 S CB -0.354 62.924 63.200 0.129 0.000 1.037 37 S HN 0.688 nan 8.310 nan 0.000 0.584 38 N N 0.771 119.560 118.700 0.147 0.000 2.370 38 N HA 0.587 5.327 4.740 -0.000 0.000 0.303 38 N C -1.068 174.550 175.510 0.179 0.000 1.103 38 N CA -0.444 52.700 53.050 0.157 0.000 0.848 38 N CB 1.570 40.156 38.487 0.165 0.000 1.235 38 N HN -0.112 nan 8.380 nan 0.000 0.496 39 V N 2.494 122.495 119.914 0.144 0.000 2.483 39 V HA 0.654 4.773 4.120 -0.000 0.000 0.295 39 V C -0.695 175.521 176.094 0.202 0.000 1.035 39 V CA -0.535 61.800 62.300 0.058 0.000 0.896 39 V CB 0.691 32.511 31.823 -0.006 0.000 0.986 39 V HN 0.705 nan 8.190 nan 0.000 0.447 40 W N 4.554 125.816 121.300 -0.063 0.000 3.153 40 W HA 0.799 5.459 4.660 -0.000 0.000 0.316 40 W C -1.977 174.424 176.519 -0.197 0.000 1.255 40 W CA -1.073 56.232 57.345 -0.067 0.000 1.192 40 W CB 1.126 30.546 29.460 -0.066 0.000 1.400 40 W HN 0.606 nan 8.180 nan 0.000 0.568 41 V N -2.239 117.711 119.914 0.061 0.000 3.147 41 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 41 V C -2.968 173.167 176.094 0.068 0.000 1.209 41 V CA -2.839 59.302 62.300 -0.264 0.000 1.023 41 V CB 1.670 32.925 31.823 -0.947 0.000 1.059 41 V HN 0.313 nan 8.190 nan 0.000 0.435 42 P HA 0.216 nan 4.420 nan 0.000 0.265 42 P C -0.318 177.067 177.300 0.143 0.000 1.193 42 P CA 0.606 63.785 63.100 0.131 0.000 0.765 42 P CB 0.652 32.446 31.700 0.156 0.000 0.823 43 S N 1.330 117.098 115.700 0.115 0.000 2.617 43 S HA 0.241 4.711 4.470 -0.000 0.000 0.283 43 S C 1.433 176.132 174.600 0.166 0.000 1.189 43 S CA -0.096 58.199 58.200 0.159 0.000 1.036 43 S CB 0.378 63.630 63.200 0.085 0.000 1.014 43 S HN 0.441 nan 8.310 nan 0.000 0.522 44 S N 3.296 119.091 115.700 0.157 0.000 2.453 44 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 44 S C 1.086 175.752 174.600 0.109 0.000 1.005 44 S CA 0.560 58.825 58.200 0.108 0.000 0.949 44 S CB -0.390 62.834 63.200 0.041 0.000 0.774 44 S HN 0.774 nan 8.310 nan 0.000 0.510 45 K N 0.490 120.978 120.400 0.146 0.000 2.505 45 K HA 0.181 4.501 4.320 -0.000 0.000 0.192 45 K C 0.225 176.924 176.600 0.165 0.000 1.025 45 K CA -0.167 56.215 56.287 0.158 0.000 1.086 45 K CB -0.312 32.328 32.500 0.233 0.000 0.840 45 K HN 0.440 nan 8.250 nan 0.000 0.514 46 c N 1.775 120.468 118.600 0.155 0.000 2.394 46 c HA 0.222 4.791 4.570 -0.000 0.000 0.362 46 c C 1.030 175.237 174.090 0.195 0.000 1.268 46 c CA -0.662 55.770 56.329 0.172 0.000 1.828 46 c CB -0.196 42.392 42.510 0.130 0.000 2.442 46 c HN 0.439 nan 8.230 nan 0.000 0.549 47 S N 4.574 120.415 115.700 0.236 0.000 2.558 47 S HA 0.088 4.558 4.470 -0.000 0.000 0.287 47 S C 1.419 176.109 174.600 0.150 0.000 1.321 47 S CA -0.009 58.282 58.200 0.151 0.000 1.048 47 S CB 0.491 63.730 63.200 0.066 0.000 0.844 47 S HN 0.860 nan 8.310 nan 0.000 0.512 48 R N 3.219 123.767 120.500 0.079 0.000 2.280 48 R HA 0.081 4.420 4.340 -0.000 0.000 0.207 48 R C 1.875 178.206 176.300 0.051 0.000 1.043 48 R CA 0.503 56.651 56.100 0.080 0.000 1.006 48 R CB -1.016 29.314 30.300 0.051 0.000 0.885 48 R HN 0.675 nan 8.270 nan 0.000 0.467 49 L N -0.149 121.051 121.223 -0.038 0.000 1.989 49 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 49 L C 0.429 177.244 176.870 -0.092 0.000 1.071 49 L CA 1.141 55.900 54.840 -0.134 0.000 0.749 49 L CB -0.657 41.211 42.059 -0.319 0.000 0.890 49 L HN 0.052 nan 8.230 nan 0.000 0.431 50 Y N 1.554 121.883 120.300 0.049 0.000 2.783 50 Y HA -0.094 4.456 4.550 -0.000 0.000 0.359 50 Y C 1.997 177.945 175.900 0.079 0.000 1.220 50 Y CA 0.196 58.327 58.100 0.053 0.000 1.649 50 Y CB -0.641 37.846 38.460 0.045 0.000 1.273 50 Y HN 0.166 nan 8.280 nan 0.000 0.506 51 T N -1.131 113.531 114.554 0.181 0.000 2.869 51 T HA -0.317 4.033 4.350 -0.000 0.000 0.270 51 T C 2.095 176.901 174.700 0.177 0.000 1.082 51 T CA 1.080 63.268 62.100 0.148 0.000 1.123 51 T CB -0.202 68.666 68.868 -0.000 0.000 0.856 51 T HN 0.657 nan 8.240 nan 0.000 0.499 52 A N 0.677 123.614 122.820 0.196 0.000 1.902 52 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 52 A C 2.686 180.484 177.584 0.357 0.000 1.181 52 A CA 1.474 53.665 52.037 0.256 0.000 0.623 52 A CB -1.358 17.775 19.000 0.221 0.000 0.818 52 A HN 0.698 nan 8.150 nan 0.000 0.443 53 c N -1.042 117.728 118.600 0.283 0.000 2.456 53 c HA 0.070 4.640 4.570 -0.000 0.000 0.279 53 c C 2.538 176.772 174.090 0.239 0.000 1.427 53 c CA 0.762 57.243 56.329 0.253 0.000 1.778 53 c CB -1.106 41.531 42.510 0.212 0.000 1.842 53 c HN 0.456 nan 8.230 nan 0.000 0.531 54 V N -1.277 118.802 119.914 0.275 0.000 2.788 54 V HA -0.076 4.044 4.120 -0.000 0.000 0.251 54 V C 1.228 177.375 176.094 0.088 0.000 1.068 54 V CA 1.426 63.841 62.300 0.192 0.000 1.090 54 V CB -0.587 31.377 31.823 0.235 0.000 0.710 54 V HN 0.516 nan 8.190 nan 0.000 0.467 55 Y N -0.937 119.332 120.300 -0.051 0.000 2.571 55 Y HA 0.413 4.963 4.550 -0.000 0.000 0.275 55 Y C 0.754 176.396 175.900 -0.430 0.000 1.179 55 Y CA -0.772 57.198 58.100 -0.216 0.000 1.242 55 Y CB -0.270 38.027 38.460 -0.272 0.000 1.126 55 Y HN 0.290 nan 8.280 nan 0.000 0.524 56 H N -0.762 118.378 119.070 0.117 0.000 2.946 56 H HA 0.333 4.888 4.556 -0.000 0.000 0.365 56 H C -0.708 174.671 175.328 0.085 0.000 1.197 56 H CA -1.309 54.783 56.048 0.073 0.000 1.131 56 H CB 2.063 31.869 29.762 0.073 0.000 1.849 56 H HN -0.080 nan 8.280 nan 0.000 0.555 57 K N 1.753 122.305 120.400 0.254 0.000 2.298 57 K HA 0.345 4.664 4.320 -0.000 0.000 0.280 57 K C -0.647 176.194 176.600 0.402 0.000 1.032 57 K CA -0.287 56.124 56.287 0.207 0.000 0.958 57 K CB 0.406 32.935 32.500 0.048 0.000 0.978 57 K HN 0.319 nan 8.250 nan 0.000 0.472 58 L N 4.451 125.875 121.223 0.335 0.000 2.334 58 L HA 0.463 4.802 4.340 -0.000 0.000 0.273 58 L C -0.321 176.856 176.870 0.513 0.000 1.013 58 L CA -1.108 53.960 54.840 0.381 0.000 0.816 58 L CB 1.104 43.291 42.059 0.213 0.000 1.278 58 L HN 0.570 nan 8.230 nan 0.000 0.431 59 F N 2.090 122.252 119.950 0.354 0.000 2.411 59 F HA 0.230 4.756 4.527 -0.000 0.000 0.355 59 F C 0.155 176.069 175.800 0.190 0.000 1.117 59 F CA -0.247 57.975 58.000 0.370 0.000 1.139 59 F CB 0.748 39.873 39.000 0.208 0.000 1.120 59 F HN 0.430 nan 8.300 nan 0.000 0.493 60 D N 5.739 125.845 120.400 -0.491 0.000 2.467 60 D HA 0.257 4.897 4.640 -0.000 0.000 0.220 60 D C 0.861 176.659 176.300 -0.837 0.000 1.103 60 D CA 0.158 53.864 54.000 -0.490 0.000 0.886 60 D CB 1.660 42.325 40.800 -0.225 0.000 1.025 60 D HN 0.789 nan 8.370 nan 0.000 0.514 61 A N 2.641 124.889 122.820 -0.954 0.000 1.978 61 A HA -0.205 4.114 4.320 -0.000 0.000 0.220 61 A C 2.063 179.337 177.584 -0.517 0.000 1.170 61 A CA 1.911 53.397 52.037 -0.919 0.000 0.636 61 A CB -0.393 17.868 19.000 -1.231 0.000 0.810 61 A HN 0.573 nan 8.150 nan 0.000 0.448 62 S N -0.700 114.791 115.700 -0.349 0.000 2.537 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 62 S C 0.577 175.109 174.600 -0.113 0.000 0.981 62 S CA 1.261 59.357 58.200 -0.174 0.000 0.948 62 S CB -0.276 62.852 63.200 -0.120 0.000 0.759 62 S HN 0.483 nan 8.310 nan 0.000 0.531 63 D N 0.856 121.167 120.400 -0.149 0.000 2.398 63 D HA 0.272 4.911 4.640 -0.000 0.000 0.210 63 D C -0.155 176.140 176.300 -0.010 0.000 1.094 63 D CA 0.139 54.095 54.000 -0.073 0.000 0.839 63 D CB 0.803 41.551 40.800 -0.086 0.000 0.963 63 D HN 0.367 nan 8.370 nan 0.000 0.506 64 S N -0.211 115.503 115.700 0.024 0.000 2.478 64 S HA 0.261 4.731 4.470 -0.000 0.000 0.312 64 S C 1.116 175.817 174.600 0.170 0.000 1.094 64 S CA -0.565 57.718 58.200 0.138 0.000 1.081 64 S CB 1.181 64.545 63.200 0.273 0.000 1.007 64 S HN 0.032 nan 8.310 nan 0.000 0.475 65 S N 2.920 118.703 115.700 0.138 0.000 2.561 65 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 65 S C 1.200 175.889 174.600 0.148 0.000 0.977 65 S CA 0.710 58.986 58.200 0.126 0.000 0.926 65 S CB -0.298 62.954 63.200 0.088 0.000 0.769 65 S HN 0.776 nan 8.310 nan 0.000 0.533 66 S N -0.622 115.191 115.700 0.187 0.000 2.539 66 S HA 0.252 4.722 4.470 -0.000 0.000 0.221 66 S C 0.083 174.819 174.600 0.226 0.000 0.987 66 S CA -0.781 57.524 58.200 0.174 0.000 0.929 66 S CB -0.757 62.532 63.200 0.149 0.000 0.832 66 S HN 0.593 nan 8.310 nan 0.000 0.492 67 Y N 2.914 123.327 120.300 0.189 0.000 2.465 67 Y HA 0.518 5.068 4.550 -0.000 0.000 0.331 67 Y C -0.167 175.837 175.900 0.174 0.000 1.102 67 Y CA -0.165 58.077 58.100 0.237 0.000 1.358 67 Y CB 0.403 39.039 38.460 0.293 0.000 1.213 67 Y HN -0.077 nan 8.280 nan 0.000 0.525 68 K N 6.004 126.041 120.400 -0.605 0.000 2.358 68 K HA 0.179 4.499 4.320 -0.000 0.000 0.260 68 K C -0.662 175.474 176.600 -0.773 0.000 0.956 68 K CA -0.701 55.282 56.287 -0.508 0.000 0.834 68 K CB 0.327 32.709 32.500 -0.197 0.000 1.102 68 K HN 0.788 nan 8.250 nan 0.000 0.431 69 H N 3.134 121.819 119.070 -0.642 0.000 2.913 69 H HA 0.061 4.616 4.556 -0.000 0.000 0.365 69 H C -0.665 174.582 175.328 -0.135 0.000 1.155 69 H CA 1.260 57.137 56.048 -0.284 0.000 1.417 69 H CB 0.819 30.578 29.762 -0.006 0.000 1.386 69 H HN 0.674 nan 8.280 nan 0.000 0.614 70 N N 2.383 120.554 118.700 -0.882 0.000 4.007 70 N HA -0.038 4.701 4.740 -0.000 0.000 0.141 70 N C -0.045 175.213 175.510 -0.421 0.000 1.418 70 N CA 0.381 53.144 53.050 -0.478 0.000 1.130 70 N CB -0.516 37.840 38.487 -0.218 0.000 1.740 70 N HN 0.847 nan 8.380 nan 0.000 0.731 71 G N 1.154 109.625 108.800 -0.548 0.000 3.135 71 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 71 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 71 G C 0.421 175.313 174.900 -0.013 0.000 1.212 71 G CA 0.477 45.459 45.100 -0.196 0.000 0.928 71 G HN 0.412 nan 8.290 nan 0.000 0.500 72 T N 0.981 115.528 114.554 -0.011 0.000 2.871 72 T HA 0.080 4.430 4.350 -0.000 0.000 0.296 72 T C 0.431 175.162 174.700 0.051 0.000 0.998 72 T CA 0.283 62.389 62.100 0.009 0.000 1.162 72 T CB 1.330 70.189 68.868 -0.015 0.000 0.947 72 T HN 0.414 nan 8.240 nan 0.000 0.536 73 E N 1.633 121.856 120.200 0.039 0.000 2.366 73 E HA 0.466 4.815 4.350 -0.000 0.000 0.266 73 E C -0.464 176.136 176.600 -0.001 0.000 1.051 73 E CA -0.595 55.831 56.400 0.043 0.000 0.884 73 E CB 0.434 30.150 29.700 0.026 0.000 1.006 73 E HN 0.494 nan 8.360 nan 0.000 0.417 74 L N 0.109 121.316 121.223 -0.026 0.000 2.556 74 L HA 0.596 4.936 4.340 -0.000 0.000 0.257 74 L C -1.187 175.616 176.870 -0.113 0.000 0.955 74 L CA -0.529 54.270 54.840 -0.067 0.000 0.850 74 L CB 2.369 44.383 42.059 -0.075 0.000 1.398 74 L HN 0.274 nan 8.230 nan 0.000 0.412 75 T N 3.523 118.002 114.554 -0.126 0.000 2.881 75 T HA 0.702 5.052 4.350 -0.000 0.000 0.290 75 T C -0.810 173.765 174.700 -0.208 0.000 1.000 75 T CA -0.308 61.690 62.100 -0.170 0.000 0.978 75 T CB 1.343 70.135 68.868 -0.126 0.000 0.997 75 T HN 0.607 nan 8.240 nan 0.000 0.443 76 L N 3.764 124.805 121.223 -0.303 0.000 2.305 76 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 76 L C 0.141 176.727 176.870 -0.473 0.000 1.013 76 L CA -0.822 53.779 54.840 -0.398 0.000 0.819 76 L CB 1.546 43.330 42.059 -0.459 0.000 1.227 76 L HN 0.372 nan 8.230 nan 0.000 0.417 77 R N 2.977 123.204 120.500 -0.456 0.000 2.387 77 R HA 0.611 4.951 4.340 -0.000 0.000 0.314 77 R C -1.385 174.673 176.300 -0.402 0.000 0.958 77 R CA -0.570 55.337 56.100 -0.322 0.000 0.846 77 R CB 1.687 31.901 30.300 -0.143 0.000 1.147 77 R HN 0.381 nan 8.270 nan 0.000 0.447 78 Y N -0.550 119.804 120.300 0.089 0.000 2.650 78 Y HA 0.214 4.764 4.550 -0.000 0.000 0.331 78 Y C 1.488 177.436 175.900 0.080 0.000 1.082 78 Y CA -0.887 57.274 58.100 0.101 0.000 1.171 78 Y CB 1.617 40.166 38.460 0.147 0.000 1.326 78 Y HN 0.513 nan 8.280 nan 0.000 0.513 79 S N -0.303 115.553 115.700 0.259 0.000 2.400 79 S HA -0.143 4.326 4.470 -0.000 0.000 0.232 79 S C 0.959 175.644 174.600 0.141 0.000 1.025 79 S CA 1.904 60.200 58.200 0.161 0.000 0.993 79 S CB -0.512 62.773 63.200 0.142 0.000 0.808 79 S HN 0.784 nan 8.310 nan 0.000 0.478 80 T N -1.097 113.551 114.554 0.157 0.000 3.393 80 T HA 0.637 4.987 4.350 -0.000 0.000 0.255 80 T C 0.089 174.834 174.700 0.074 0.000 1.008 80 T CA -0.098 62.056 62.100 0.091 0.000 1.053 80 T CB 0.481 69.374 68.868 0.041 0.000 1.120 80 T HN 0.492 nan 8.240 nan 0.000 0.538 81 G N 0.403 109.307 108.800 0.174 0.000 2.321 81 G HA2 0.397 4.357 3.960 -0.000 0.000 0.339 81 G HA3 0.397 4.357 3.960 -0.000 0.000 0.339 81 G C -1.108 174.020 174.900 0.381 0.000 1.518 81 G CA -0.789 44.463 45.100 0.253 0.000 0.994 81 G HN 0.400 nan 8.290 nan 0.000 0.668 82 T N -0.208 114.544 114.554 0.330 0.000 2.912 82 T HA 0.822 5.172 4.350 -0.000 0.000 0.299 82 T C 0.039 174.702 174.700 -0.060 0.000 1.052 82 T CA -0.087 62.076 62.100 0.105 0.000 0.996 82 T CB 1.807 70.677 68.868 0.004 0.000 1.070 82 T HN 1.847 nan 8.240 nan 0.000 0.465 83 V N -0.616 119.120 119.914 -0.298 0.000 3.040 83 V HA 1.010 5.130 4.120 -0.000 0.000 0.312 83 V C -0.650 175.168 176.094 -0.460 0.000 1.115 83 V CA -0.779 61.181 62.300 -0.567 0.000 0.998 83 V CB 2.142 33.301 31.823 -1.106 0.000 1.042 83 V HN 0.868 nan 8.190 nan 0.000 0.433 84 S N 0.183 115.627 115.700 -0.426 0.000 2.564 84 S HA 1.023 5.493 4.470 -0.000 0.000 0.274 84 S C 0.064 174.512 174.600 -0.254 0.000 1.124 84 S CA 0.034 58.063 58.200 -0.284 0.000 0.869 84 S CB 1.757 64.853 63.200 -0.174 0.000 1.105 84 S HN 1.800 nan 8.310 nan 0.000 0.472 85 G N 0.843 109.541 108.800 -0.170 0.000 2.393 85 G HA2 0.588 4.548 3.960 -0.000 0.000 0.264 85 G HA3 0.588 4.548 3.960 -0.000 0.000 0.264 85 G C -2.103 172.792 174.900 -0.008 0.000 1.221 85 G CA -0.557 44.469 45.100 -0.123 0.000 0.912 85 G HN 0.842 nan 8.290 nan 0.000 0.483 86 F N -0.858 119.040 119.950 -0.087 0.000 2.629 86 F HA 0.875 5.402 4.527 -0.000 0.000 0.316 86 F C -0.553 175.160 175.800 -0.145 0.000 1.081 86 F CA -1.707 56.233 58.000 -0.100 0.000 0.954 86 F CB 0.906 39.859 39.000 -0.078 0.000 1.337 86 F HN 0.394 nan 8.300 nan 0.000 0.474 87 L N 1.643 122.852 121.223 -0.024 0.000 2.453 87 L HA 0.591 4.931 4.340 -0.000 0.000 0.261 87 L C 0.024 176.769 176.870 -0.209 0.000 1.179 87 L CA 0.157 54.886 54.840 -0.186 0.000 0.813 87 L CB 1.006 42.988 42.059 -0.130 0.000 1.110 87 L HN 0.912 nan 8.230 nan 0.000 0.466 88 S N 0.540 115.962 115.700 -0.463 0.000 2.547 88 S HA 0.407 4.877 4.470 -0.000 0.000 0.270 88 S C -1.049 173.252 174.600 -0.499 0.000 1.150 88 S CA -0.691 57.256 58.200 -0.423 0.000 0.850 88 S CB 2.628 65.623 63.200 -0.343 0.000 1.118 88 S HN 0.559 nan 8.310 nan 0.000 0.461 89 Q N 1.253 120.902 119.800 -0.251 0.000 2.337 89 Q HA 0.656 4.996 4.340 -0.000 0.000 0.266 89 Q C -1.930 174.147 176.000 0.130 0.000 1.023 89 Q CA -0.447 55.326 55.803 -0.051 0.000 0.829 89 Q CB 1.494 30.184 28.738 -0.080 0.000 1.306 89 Q HN 0.694 nan 8.270 nan 0.000 0.449 90 D N 1.781 122.338 120.400 0.262 0.000 2.755 90 D HA 0.226 4.865 4.640 -0.000 0.000 0.277 90 D C -1.178 175.215 176.300 0.155 0.000 1.261 90 D CA -0.538 53.620 54.000 0.263 0.000 0.759 90 D CB 1.256 42.311 40.800 0.424 0.000 1.279 90 D HN 0.690 nan 8.370 nan 0.000 0.420 91 I N -0.279 120.363 120.570 0.119 0.000 2.441 91 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 91 I C -0.431 175.698 176.117 0.020 0.000 1.049 91 I CA -0.289 61.050 61.300 0.064 0.000 1.381 91 I CB 0.585 38.624 38.000 0.065 0.000 1.409 91 I HN 0.190 nan 8.210 nan 0.000 0.523 92 I N 5.717 126.277 120.570 -0.016 0.000 2.404 92 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 92 I C -0.098 176.013 176.117 -0.011 0.000 0.992 92 I CA -0.471 60.795 61.300 -0.057 0.000 1.149 92 I CB 2.018 39.948 38.000 -0.117 0.000 1.315 92 I HN 0.633 nan 8.210 nan 0.000 0.446 93 T N 5.907 120.464 114.554 0.004 0.000 2.733 93 T HA 0.359 4.709 4.350 -0.000 0.000 0.294 93 T C -0.118 174.603 174.700 0.035 0.000 0.956 93 T CA -0.382 61.732 62.100 0.023 0.000 0.987 93 T CB 0.956 69.843 68.868 0.031 0.000 0.920 93 T HN 0.218 nan 8.240 nan 0.000 0.470 94 V N 3.019 122.957 119.914 0.039 0.000 2.284 94 V HA 0.528 4.648 4.120 -0.000 0.000 0.274 94 V C 1.076 177.191 176.094 0.036 0.000 1.023 94 V CA -0.885 61.451 62.300 0.061 0.000 0.808 94 V CB 0.754 32.621 31.823 0.075 0.000 1.035 94 V HN 1.155 nan 8.190 nan 0.000 0.445 95 G N 3.531 112.352 108.800 0.036 0.000 2.412 95 G HA2 0.070 4.030 3.960 -0.000 0.000 0.297 95 G HA3 0.070 4.030 3.960 -0.000 0.000 0.297 95 G C 1.203 176.113 174.900 0.016 0.000 0.965 95 G CA 0.979 46.090 45.100 0.017 0.000 1.134 95 G HN 2.123 nan 8.290 nan 0.000 0.511 96 G N -1.441 107.372 108.800 0.021 0.000 2.254 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 96 G C 0.431 175.342 174.900 0.019 0.000 1.003 96 G CA 0.157 45.269 45.100 0.020 0.000 0.622 96 G HN 1.160 nan 8.290 nan 0.000 0.507 97 I N 2.294 122.875 120.570 0.019 0.000 2.437 97 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 97 I C 0.534 176.661 176.117 0.017 0.000 0.984 97 I CA -0.131 61.179 61.300 0.016 0.000 1.214 97 I CB 2.002 40.011 38.000 0.015 0.000 1.365 97 I HN 0.274 nan 8.210 nan 0.000 0.469 98 T N 3.474 118.037 114.554 0.015 0.000 2.824 98 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 98 T C -0.872 173.834 174.700 0.011 0.000 0.993 98 T CA -0.776 61.334 62.100 0.016 0.000 0.967 98 T CB 1.722 70.603 68.868 0.022 0.000 0.960 98 T HN 0.375 nan 8.240 nan 0.000 0.441 99 V N 2.776 122.696 119.914 0.010 0.000 2.808 99 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 99 V C -0.256 175.848 176.094 0.017 0.000 1.099 99 V CA -0.447 61.858 62.300 0.007 0.000 0.920 99 V CB 2.364 34.185 31.823 -0.003 0.000 1.014 99 V HN 1.149 nan 8.190 nan 0.000 0.425 100 T N 5.834 120.402 114.554 0.023 0.000 2.834 100 T HA 0.410 4.759 4.350 -0.000 0.000 0.298 100 T C -0.423 174.302 174.700 0.042 0.000 0.966 100 T CA 0.484 62.607 62.100 0.038 0.000 1.141 100 T CB 0.681 69.568 68.868 0.033 0.000 0.905 100 T HN 0.815 nan 8.240 nan 0.000 0.535 101 Q N 2.917 122.760 119.800 0.071 0.000 2.359 101 Q HA 0.477 4.817 4.340 -0.000 0.000 0.274 101 Q C -1.249 174.851 176.000 0.167 0.000 1.074 101 Q CA -0.728 55.129 55.803 0.090 0.000 0.810 101 Q CB 1.318 30.093 28.738 0.062 0.000 1.342 101 Q HN 0.433 nan 8.270 nan 0.000 0.427 102 M N 4.929 124.594 119.600 0.108 0.000 2.108 102 M HA 0.385 4.865 4.480 -0.000 0.000 0.354 102 M C -1.000 175.373 176.300 0.122 0.000 1.229 102 M CA -0.131 55.203 55.300 0.056 0.000 1.081 102 M CB -0.295 32.301 32.600 -0.007 0.000 1.606 102 M HN 0.705 nan 8.290 nan 0.000 0.467 103 F N 0.536 120.440 119.950 -0.077 0.000 2.764 103 F HA 0.973 5.500 4.527 -0.000 0.000 0.347 103 F C -0.002 175.741 175.800 -0.094 0.000 1.151 103 F CA -1.485 56.462 58.000 -0.088 0.000 1.021 103 F CB 0.815 39.722 39.000 -0.156 0.000 1.438 103 F HN 0.460 nan 8.300 nan 0.000 0.516 104 G N 0.001 108.830 108.800 0.048 0.000 2.461 104 G HA2 0.518 4.478 3.960 -0.000 0.000 0.323 104 G HA3 0.518 4.478 3.960 -0.000 0.000 0.323 104 G C -1.717 173.110 174.900 -0.123 0.000 1.229 104 G CA -0.708 44.301 45.100 -0.151 0.000 0.941 104 G HN 0.641 nan 8.290 nan 0.000 0.477 105 E N 1.299 121.207 120.200 -0.487 0.000 2.081 105 E HA 0.270 4.620 4.350 -0.000 0.000 0.281 105 E C -0.447 175.869 176.600 -0.474 0.000 0.986 105 E CA -0.410 55.717 56.400 -0.454 0.000 0.796 105 E CB 2.131 31.349 29.700 -0.803 0.000 1.085 105 E HN 0.169 nan 8.360 nan 0.000 0.398 106 V N 3.684 123.474 119.914 -0.206 0.000 2.455 106 V HA 0.004 4.124 4.120 -0.000 0.000 0.273 106 V C 1.323 177.305 176.094 -0.187 0.000 1.045 106 V CA 0.411 62.550 62.300 -0.269 0.000 0.976 106 V CB 1.114 32.712 31.823 -0.374 0.000 0.993 106 V HN 0.845 nan 8.190 nan 0.000 0.475 107 T N 0.975 115.431 114.554 -0.163 0.000 3.015 107 T HA 0.252 4.602 4.350 -0.000 0.000 0.250 107 T C 0.437 175.017 174.700 -0.200 0.000 1.057 107 T CA -0.053 62.022 62.100 -0.042 0.000 1.066 107 T CB 0.231 69.172 68.868 0.122 0.000 0.959 107 T HN 0.597 nan 8.240 nan 0.000 0.488 108 E N 1.113 121.076 120.200 -0.395 0.000 2.114 108 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 108 E C -1.440 174.669 176.600 -0.818 0.000 0.896 108 E CA -0.243 55.692 56.400 -0.775 0.000 0.750 108 E CB 1.711 31.186 29.700 -0.375 0.000 1.121 108 E HN 0.275 nan 8.360 nan 0.000 0.413 109 M N 4.758 123.723 119.600 -1.059 0.000 2.007 109 M HA 0.332 4.812 4.480 -0.000 0.000 0.285 109 M C -2.748 173.372 176.300 -0.301 0.000 0.893 109 M CA -2.060 52.859 55.300 -0.634 0.000 0.925 109 M CB 1.468 33.796 32.600 -0.453 0.000 1.568 109 M HN 0.096 nan 8.290 nan 0.000 0.414 110 P HA 0.043 nan 4.420 nan 0.000 0.262 110 P C 0.079 177.524 177.300 0.242 0.000 1.182 110 P CA 0.258 63.454 63.100 0.160 0.000 0.761 110 P CB 0.834 32.649 31.700 0.192 0.000 0.795 111 A N 4.589 127.523 122.820 0.191 0.000 1.948 111 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 111 A C 0.999 178.643 177.584 0.100 0.000 1.177 111 A CA 1.214 53.328 52.037 0.129 0.000 0.636 111 A CB -0.808 18.237 19.000 0.075 0.000 0.815 111 A HN 0.559 nan 8.150 nan 0.000 0.449 112 L N 0.728 122.012 121.223 0.102 0.000 2.265 112 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 112 L C -1.895 175.004 176.870 0.048 0.000 1.033 112 L CA -1.722 53.146 54.840 0.047 0.000 0.814 112 L CB 2.229 44.312 42.059 0.040 0.000 1.203 112 L HN 0.088 nan 8.230 nan 0.000 0.423 113 P HA 0.124 nan 4.420 nan 0.000 0.280 113 P C 0.736 177.890 177.300 -0.243 0.000 1.431 113 P CA -0.055 62.938 63.100 -0.178 0.000 1.058 113 P CB 0.227 31.799 31.700 -0.214 0.000 1.521 114 F N -0.484 119.457 119.950 -0.015 0.000 2.664 114 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 114 F C 2.208 178.003 175.800 -0.009 0.000 1.164 114 F CA 0.739 58.700 58.000 -0.064 0.000 1.472 114 F CB -0.478 38.482 39.000 -0.066 0.000 1.108 114 F HN -0.080 nan 8.300 nan 0.000 0.596 115 M N -0.517 119.130 119.600 0.078 0.000 2.558 115 M HA 0.057 4.537 4.480 -0.000 0.000 0.255 115 M C 1.544 177.800 176.300 -0.074 0.000 1.113 115 M CA 1.111 56.403 55.300 -0.015 0.000 1.097 115 M CB -0.436 32.111 32.600 -0.088 0.000 1.426 115 M HN 0.236 nan 8.290 nan 0.000 0.488 116 L N -0.956 120.221 121.223 -0.077 0.000 2.556 116 L HA 0.262 4.602 4.340 -0.000 0.000 0.226 116 L C 0.987 177.768 176.870 -0.147 0.000 1.089 116 L CA -0.322 54.462 54.840 -0.093 0.000 0.864 116 L CB -0.373 41.648 42.059 -0.065 0.000 1.067 116 L HN 0.032 nan 8.230 nan 0.000 0.477 117 A N 0.764 123.448 122.820 -0.228 0.000 2.491 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.261 117 A C 1.051 178.376 177.584 -0.432 0.000 1.101 117 A CA -0.026 51.672 52.037 -0.565 0.000 0.772 117 A CB 0.195 18.533 19.000 -1.104 0.000 1.043 117 A HN 0.176 nan 8.150 nan 0.000 0.501 118 E N 1.656 121.571 120.200 -0.474 0.000 2.442 118 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 118 E C -0.013 176.192 176.600 -0.659 0.000 1.030 118 E CA 0.338 56.424 56.400 -0.523 0.000 0.869 118 E CB -0.081 29.256 29.700 -0.604 0.000 0.857 118 E HN 0.756 nan 8.360 nan 0.000 0.505 119 F N -0.452 119.145 119.950 -0.588 0.000 2.408 119 F HA 0.432 4.958 4.527 -0.000 0.000 0.325 119 F C 0.982 176.622 175.800 -0.268 0.000 1.082 119 F CA -1.033 56.641 58.000 -0.544 0.000 1.032 119 F CB 0.676 39.411 39.000 -0.442 0.000 1.259 119 F HN -0.375 nan 8.300 nan 0.000 0.503 120 D N 0.349 120.700 120.400 -0.081 0.000 2.269 120 D HA 0.228 4.868 4.640 -0.000 0.000 0.220 120 D C 0.874 176.971 176.300 -0.338 0.000 0.962 120 D CA 1.106 55.010 54.000 -0.160 0.000 0.884 120 D CB 0.249 41.123 40.800 0.124 0.000 1.023 120 D HN 0.742 nan 8.370 nan 0.000 0.484 121 G N -0.336 108.221 108.800 -0.405 0.000 3.086 121 G HA2 0.547 4.506 3.960 -0.000 0.000 0.282 121 G HA3 0.547 4.506 3.960 -0.000 0.000 0.282 121 G C -1.415 172.929 174.900 -0.927 0.000 1.343 121 G CA -0.331 44.101 45.100 -1.114 0.000 0.895 121 G HN -0.031 nan 8.290 nan 0.000 0.557 122 V N -0.585 118.535 119.914 -1.323 0.000 2.876 122 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 122 V C -0.685 175.058 176.094 -0.584 0.000 1.085 122 V CA -0.691 61.135 62.300 -0.789 0.000 0.945 122 V CB 2.006 33.547 31.823 -0.470 0.000 1.017 122 V HN 0.516 nan 8.190 nan 0.000 0.428 123 V N 2.829 122.451 119.914 -0.487 0.000 2.305 123 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 123 V C 0.815 176.809 176.094 -0.168 0.000 1.020 123 V CA -0.408 61.681 62.300 -0.352 0.000 0.811 123 V CB 1.362 32.864 31.823 -0.534 0.000 1.031 123 V HN 1.034 nan 8.190 nan 0.000 0.439 124 G N 5.106 113.876 108.800 -0.050 0.000 2.313 124 G HA2 0.310 4.270 3.960 -0.000 0.000 0.250 124 G HA3 0.310 4.270 3.960 -0.000 0.000 0.250 124 G C 0.542 175.438 174.900 -0.007 0.000 1.281 124 G CA -0.273 44.841 45.100 0.023 0.000 0.917 124 G HN 0.522 nan 8.290 nan 0.000 0.501 125 M N 2.795 122.372 119.600 -0.038 0.000 2.404 125 M HA 0.192 4.672 4.480 -0.000 0.000 0.271 125 M C 1.330 177.687 176.300 0.094 0.000 1.128 125 M CA -0.658 54.551 55.300 -0.151 0.000 0.982 125 M CB 0.277 32.622 32.600 -0.425 0.000 1.445 125 M HN 0.524 nan 8.290 nan 0.000 0.495 126 G N 0.041 108.947 108.800 0.177 0.000 2.621 126 G HA2 0.428 4.388 3.960 -0.000 0.000 0.271 126 G HA3 0.428 4.388 3.960 -0.000 0.000 0.271 126 G C -0.622 174.360 174.900 0.137 0.000 1.236 126 G CA -0.484 44.794 45.100 0.297 0.000 0.958 126 G HN 0.132 nan 8.290 nan 0.000 0.512 127 F N -0.996 118.987 119.950 0.056 0.000 2.380 127 F HA 0.273 4.800 4.527 -0.000 0.000 0.325 127 F C 1.722 177.541 175.800 0.032 0.000 1.136 127 F CA -0.419 57.586 58.000 0.008 0.000 1.171 127 F CB 1.202 40.127 39.000 -0.125 0.000 1.230 127 F HN 0.278 nan 8.300 nan 0.000 0.554 128 I N 0.738 121.446 120.570 0.231 0.000 2.567 128 I HA -0.234 3.936 4.170 -0.000 0.000 0.257 128 I C 1.586 177.768 176.117 0.109 0.000 1.184 128 I CA 1.255 62.638 61.300 0.138 0.000 1.451 128 I CB -0.079 37.986 38.000 0.108 0.000 1.089 128 I HN 0.685 nan 8.210 nan 0.000 0.441 129 E N 0.355 120.624 120.200 0.115 0.000 2.265 129 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 129 E C 1.864 178.491 176.600 0.045 0.000 0.996 129 E CA 0.944 57.372 56.400 0.047 0.000 0.832 129 E CB 0.040 29.730 29.700 -0.016 0.000 0.756 129 E HN 0.526 nan 8.360 nan 0.000 0.491 130 Q N -0.594 119.254 119.800 0.081 0.000 2.384 130 Q HA 0.259 4.599 4.340 -0.000 0.000 0.207 130 Q C 0.240 176.279 176.000 0.064 0.000 0.904 130 Q CA 0.254 56.099 55.803 0.070 0.000 0.933 130 Q CB 0.540 29.340 28.738 0.104 0.000 1.077 130 Q HN 0.159 nan 8.270 nan 0.000 0.522 131 A N 1.838 124.702 122.820 0.073 0.000 2.548 131 A HA 0.115 4.435 4.320 -0.000 0.000 0.247 131 A C 0.228 177.830 177.584 0.031 0.000 1.067 131 A CA 0.100 52.173 52.037 0.060 0.000 0.757 131 A CB -0.236 18.802 19.000 0.064 0.000 0.996 131 A HN 0.254 nan 8.150 nan 0.000 0.504 132 I N 2.155 122.734 120.570 0.016 0.000 2.441 132 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 132 I C 1.428 177.541 176.117 -0.008 0.000 1.049 132 I CA 1.162 62.457 61.300 -0.009 0.000 1.381 132 I CB 0.921 38.898 38.000 -0.038 0.000 1.409 132 I HN 1.035 nan 8.210 nan 0.000 0.523 133 G N 5.711 114.505 108.800 -0.011 0.000 2.143 133 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.249 133 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.249 133 G C 0.668 175.567 174.900 -0.002 0.000 0.981 133 G CA 0.290 45.383 45.100 -0.011 0.000 0.665 133 G HN 0.944 nan 8.290 nan 0.000 0.528 134 R N -2.987 117.517 120.500 0.006 0.000 3.722 134 R HA -0.150 4.190 4.340 -0.000 0.000 0.284 134 R C 0.151 176.461 176.300 0.017 0.000 1.165 134 R CA 1.296 57.404 56.100 0.014 0.000 0.779 134 R CB -2.807 27.499 30.300 0.009 0.000 1.179 134 R HN 1.185 nan 8.270 nan 0.000 0.491 135 V N 0.992 120.917 119.914 0.018 0.000 2.572 135 V HA 0.145 4.265 4.120 -0.000 0.000 0.291 135 V C 0.961 177.076 176.094 0.035 0.000 1.039 135 V CA 0.317 62.629 62.300 0.020 0.000 1.055 135 V CB 1.429 33.262 31.823 0.017 0.000 0.969 135 V HN 0.442 nan 8.190 nan 0.000 0.482 136 T N 8.458 123.032 114.554 0.033 0.000 2.793 136 T HA 0.123 4.473 4.350 -0.000 0.000 0.289 136 T C -2.197 172.534 174.700 0.051 0.000 0.956 136 T CA -0.357 61.768 62.100 0.042 0.000 1.177 136 T CB 0.353 69.239 68.868 0.030 0.000 0.897 136 T HN 0.515 nan 8.240 nan 0.000 0.533 137 P HA 0.123 nan 4.420 nan 0.000 0.266 137 P C 1.201 178.544 177.300 0.071 0.000 1.195 137 P CA -0.265 62.881 63.100 0.076 0.000 0.768 137 P CB 0.510 32.267 31.700 0.096 0.000 0.838 138 I N 2.495 123.104 120.570 0.065 0.000 2.248 138 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 138 I C 1.769 177.931 176.117 0.075 0.000 1.107 138 I CA 1.508 62.840 61.300 0.054 0.000 1.373 138 I CB -0.162 37.860 38.000 0.037 0.000 1.055 138 I HN 0.306 nan 8.210 nan 0.000 0.418 139 F N 1.611 121.527 119.950 -0.056 0.000 2.134 139 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 139 F C 2.266 178.066 175.800 0.001 0.000 1.097 139 F CA 1.940 59.907 58.000 -0.055 0.000 1.264 139 F CB -0.242 38.695 39.000 -0.104 0.000 1.001 139 F HN 0.172 nan 8.300 nan 0.000 0.479 140 D N 0.156 120.572 120.400 0.027 0.000 2.116 140 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 140 D C 1.728 177.970 176.300 -0.096 0.000 0.998 140 D CA 1.855 55.832 54.000 -0.039 0.000 0.836 140 D CB -0.692 40.133 40.800 0.041 0.000 0.951 140 D HN 0.493 nan 8.370 nan 0.000 0.449 141 N N 0.402 119.070 118.700 -0.054 0.000 2.149 141 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 141 N C 2.078 177.533 175.510 -0.091 0.000 1.019 141 N CA 0.493 53.513 53.050 -0.050 0.000 0.857 141 N CB 0.033 38.511 38.487 -0.016 0.000 0.997 141 N HN 0.171 nan 8.380 nan 0.000 0.426 142 I N 0.641 121.120 120.570 -0.150 0.000 2.353 142 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 142 I C 1.688 177.660 176.117 -0.242 0.000 1.119 142 I CA 0.511 61.702 61.300 -0.181 0.000 1.417 142 I CB -0.088 37.791 38.000 -0.201 0.000 1.078 142 I HN 0.157 nan 8.210 nan 0.000 0.421 143 I N 0.572 120.923 120.570 -0.365 0.000 2.286 143 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 143 I C 2.623 178.655 176.117 -0.142 0.000 1.115 143 I CA 1.445 62.566 61.300 -0.298 0.000 1.392 143 I CB -1.235 36.586 38.000 -0.298 0.000 1.065 143 I HN 0.146 nan 8.210 nan 0.000 0.418 144 S N 0.763 116.397 115.700 -0.110 0.000 2.399 144 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 144 S C 1.714 176.286 174.600 -0.048 0.000 1.022 144 S CA 1.102 59.266 58.200 -0.060 0.000 0.983 144 S CB -0.325 62.850 63.200 -0.042 0.000 0.803 144 S HN 0.671 nan 8.310 nan 0.000 0.480 145 Q N 1.216 120.982 119.800 -0.056 0.000 2.482 145 Q HA 0.210 4.550 4.340 -0.000 0.000 0.209 145 Q C 0.889 176.869 176.000 -0.034 0.000 0.961 145 Q CA 0.387 56.168 55.803 -0.037 0.000 0.945 145 Q CB -0.722 27.997 28.738 -0.033 0.000 1.012 145 Q HN 0.335 nan 8.270 nan 0.000 0.515 146 G N 1.550 110.323 108.800 -0.045 0.000 2.306 146 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.274 146 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.274 146 G C 0.485 175.373 174.900 -0.021 0.000 0.890 146 G CA 0.597 45.678 45.100 -0.033 0.000 1.298 146 G HN 0.730 nan 8.290 nan 0.000 0.445 147 V N -1.638 118.262 119.914 -0.024 0.000 3.497 147 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 147 V C 1.252 177.348 176.094 0.003 0.000 1.474 147 V CA 0.035 62.330 62.300 -0.008 0.000 1.025 147 V CB -0.112 31.707 31.823 -0.007 0.000 0.820 147 V HN 0.365 nan 8.190 nan 0.000 0.437 148 L N 1.433 122.656 121.223 -0.002 0.000 2.439 148 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 148 L C 1.651 178.545 176.870 0.039 0.000 1.179 148 L CA 0.052 54.909 54.840 0.028 0.000 0.828 148 L CB 0.758 42.838 42.059 0.035 0.000 1.106 148 L HN 0.134 nan 8.230 nan 0.000 0.467 149 K N 1.139 121.573 120.400 0.056 0.000 2.057 149 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 149 K C -0.041 176.596 176.600 0.061 0.000 1.050 149 K CA 1.226 57.545 56.287 0.054 0.000 0.935 149 K CB 0.143 32.679 32.500 0.060 0.000 0.715 149 K HN 0.585 nan 8.250 nan 0.000 0.439 150 E N 0.052 120.304 120.200 0.086 0.000 2.367 150 E HA 0.062 4.412 4.350 -0.000 0.000 0.273 150 E C -1.376 175.315 176.600 0.152 0.000 0.903 150 E CA -0.539 55.918 56.400 0.095 0.000 0.764 150 E CB 1.716 31.468 29.700 0.086 0.000 1.252 150 E HN -0.085 nan 8.360 nan 0.000 0.446 151 D N 2.369 122.860 120.400 0.151 0.000 2.885 151 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 151 D C -0.838 175.678 176.300 0.360 0.000 1.129 151 D CA 0.142 54.291 54.000 0.250 0.000 0.991 151 D CB -0.376 40.531 40.800 0.177 0.000 1.137 151 D HN 0.283 nan 8.370 nan 0.000 0.459 152 V N -1.299 118.846 119.914 0.384 0.000 3.232 152 V HA 0.853 4.973 4.120 -0.000 0.000 0.303 152 V C -1.284 174.941 176.094 0.218 0.000 1.311 152 V CA -1.186 61.217 62.300 0.171 0.000 1.061 152 V CB 2.028 33.846 31.823 -0.008 0.000 1.085 152 V HN 0.023 nan 8.190 nan 0.000 0.447 153 F N -0.767 119.123 119.950 -0.099 0.000 2.619 153 F HA 0.945 5.472 4.527 -0.000 0.000 0.308 153 F C -0.545 175.233 175.800 -0.037 0.000 1.097 153 F CA -0.705 57.216 58.000 -0.131 0.000 0.953 153 F CB 1.426 40.202 39.000 -0.373 0.000 1.287 153 F HN 0.569 nan 8.300 nan 0.000 0.446 154 S N 1.373 117.142 115.700 0.114 0.000 2.600 154 S HA 0.778 5.248 4.470 -0.000 0.000 0.300 154 S C -1.620 172.909 174.600 -0.117 0.000 1.087 154 S CA -0.563 57.663 58.200 0.043 0.000 0.965 154 S CB 1.638 64.935 63.200 0.162 0.000 1.089 154 S HN 0.488 nan 8.310 nan 0.000 0.496 155 F N 1.779 121.502 119.950 -0.379 0.000 2.520 155 F HA 0.542 5.069 4.527 -0.000 0.000 0.322 155 F C -0.713 174.685 175.800 -0.670 0.000 1.103 155 F CA -0.732 57.004 58.000 -0.439 0.000 0.926 155 F CB 1.496 40.243 39.000 -0.422 0.000 1.154 155 F HN 0.577 nan 8.300 nan 0.000 0.453 156 Y N 4.200 124.263 120.300 -0.395 0.000 2.331 156 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 156 Y C -2.018 173.899 175.900 0.028 0.000 1.020 156 Y CA -1.553 56.416 58.100 -0.218 0.000 1.136 156 Y CB 0.773 39.189 38.460 -0.074 0.000 1.157 156 Y HN 0.575 nan 8.280 nan 0.000 0.444 157 Y N 5.717 125.605 120.300 -0.686 0.000 2.328 157 Y HA 0.275 4.825 4.550 -0.000 0.000 0.336 157 Y C 0.130 175.599 175.900 -0.719 0.000 0.960 157 Y CA -1.215 56.441 58.100 -0.741 0.000 1.134 157 Y CB 1.583 39.523 38.460 -0.866 0.000 1.166 157 Y HN 0.631 nan 8.280 nan 0.000 0.464 158 N N 2.757 121.215 118.700 -0.404 0.000 2.434 158 N HA 0.286 5.025 4.740 -0.000 0.000 0.266 158 N C -0.763 174.784 175.510 0.062 0.000 1.223 158 N CA -0.444 52.482 53.050 -0.207 0.000 0.972 158 N CB 0.812 39.247 38.487 -0.087 0.000 1.207 158 N HN 0.590 nan 8.380 nan 0.000 0.525 159 R N 0.591 121.137 120.500 0.077 0.000 2.349 159 R HA 0.187 4.526 4.340 -0.000 0.000 0.299 159 R C -0.619 175.723 176.300 0.070 0.000 1.027 159 R CA -0.758 55.402 56.100 0.099 0.000 0.958 159 R CB 0.541 30.895 30.300 0.091 0.000 1.047 159 R HN 0.546 nan 8.270 nan 0.000 0.468 160 D N 0.807 121.238 120.400 0.052 0.000 2.472 160 D HA 0.021 4.661 4.640 -0.000 0.000 0.237 160 D C -0.831 175.478 176.300 0.016 0.000 1.141 160 D CA 0.852 54.851 54.000 -0.002 0.000 0.875 160 D CB 0.741 41.515 40.800 -0.045 0.000 1.192 160 D HN 0.316 nan 8.370 nan 0.000 0.450 161 S N 2.405 118.107 115.700 0.003 0.000 2.668 161 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 161 S C 0.270 174.873 174.600 0.005 0.000 1.170 161 S CA -0.679 57.531 58.200 0.016 0.000 0.994 161 S CB 1.657 64.876 63.200 0.031 0.000 1.051 161 S HN 0.412 nan 8.310 nan 0.000 0.484 162 E N 1.873 122.076 120.200 0.005 0.000 2.435 162 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 162 E C 0.780 177.386 176.600 0.010 0.000 1.029 162 E CA 0.367 56.768 56.400 0.002 0.000 0.865 162 E CB 0.134 29.832 29.700 -0.002 0.000 0.833 162 E HN 0.732 nan 8.360 nan 0.000 0.510 163 N N -0.566 118.144 118.700 0.017 0.000 2.610 163 N HA 0.158 4.898 4.740 -0.000 0.000 0.309 163 N C -0.773 174.750 175.510 0.022 0.000 1.536 163 N CA -0.228 52.833 53.050 0.019 0.000 0.954 163 N CB 1.051 39.550 38.487 0.021 0.000 1.310 163 N HN -0.146 nan 8.380 nan 0.000 0.502 164 S N 0.533 116.246 115.700 0.022 0.000 2.596 164 S HA 0.054 4.524 4.470 -0.000 0.000 0.305 164 S C -1.298 173.318 174.600 0.026 0.000 1.086 164 S CA -0.451 57.765 58.200 0.027 0.000 0.909 164 S CB 1.539 64.760 63.200 0.035 0.000 1.106 164 S HN 0.201 nan 8.310 nan 0.000 0.450 165 Q N 2.358 122.174 119.800 0.027 0.000 2.412 165 Q HA 0.392 4.732 4.340 -0.000 0.000 0.298 165 Q C 0.411 176.431 176.000 0.034 0.000 0.938 165 Q CA 0.217 56.035 55.803 0.026 0.000 0.968 165 Q CB 0.270 29.023 28.738 0.024 0.000 1.187 165 Q HN 0.574 nan 8.270 nan 0.000 0.421 166 S N -0.395 115.330 115.700 0.042 0.000 2.608 166 S HA 0.219 4.689 4.470 -0.000 0.000 0.261 166 S C -0.111 174.528 174.600 0.065 0.000 1.314 166 S CA -0.714 57.523 58.200 0.063 0.000 0.992 166 S CB 0.296 63.543 63.200 0.078 0.000 0.935 166 S HN 0.523 nan 8.310 nan 0.000 0.564 167 L N 3.340 124.623 121.223 0.100 0.000 2.540 167 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 167 L C 1.316 178.235 176.870 0.082 0.000 1.212 167 L CA 1.091 55.995 54.840 0.107 0.000 0.893 167 L CB 0.172 42.338 42.059 0.177 0.000 1.138 167 L HN 0.775 nan 8.230 nan 0.000 0.491 168 G N 2.907 111.724 108.800 0.029 0.000 2.494 168 G HA2 0.466 4.426 3.960 -0.000 0.000 0.216 168 G HA3 0.466 4.426 3.960 -0.000 0.000 0.216 168 G C 0.507 175.420 174.900 0.022 0.000 1.140 168 G CA 0.535 45.623 45.100 -0.019 0.000 0.801 168 G HN 1.197 nan 8.290 nan 0.000 0.536 169 G N -1.680 107.141 108.800 0.035 0.000 2.313 169 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 169 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 169 G C -2.059 172.901 174.900 0.100 0.000 1.356 169 G CA -0.261 44.844 45.100 0.008 0.000 0.833 169 G HN 0.458 nan 8.290 nan 0.000 0.552 170 Q N -0.669 119.200 119.800 0.114 0.000 2.403 170 Q HA 0.570 4.910 4.340 -0.000 0.000 0.267 170 Q C -2.026 173.884 176.000 -0.150 0.000 0.991 170 Q CA -0.860 54.956 55.803 0.021 0.000 0.906 170 Q CB 2.541 31.337 28.738 0.096 0.000 1.422 170 Q HN 1.036 nan 8.270 nan 0.000 0.400 171 I N 3.053 123.414 120.570 -0.348 0.000 2.433 171 I HA 0.598 4.768 4.170 -0.000 0.000 0.292 171 I C -1.559 174.353 176.117 -0.342 0.000 1.001 171 I CA -0.867 60.069 61.300 -0.607 0.000 1.119 171 I CB 1.778 39.079 38.000 -1.165 0.000 1.289 171 I HN 0.452 nan 8.210 nan 0.000 0.438 172 V N 8.012 127.814 119.914 -0.186 0.000 2.378 172 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 172 V C 0.023 176.135 176.094 0.030 0.000 1.016 172 V CA -0.600 61.683 62.300 -0.028 0.000 0.840 172 V CB 1.354 33.242 31.823 0.109 0.000 0.994 172 V HN 0.564 nan 8.190 nan 0.000 0.431 173 L N 4.679 125.925 121.223 0.039 0.000 2.276 173 L HA 0.663 5.002 4.340 -0.000 0.000 0.286 173 L C 1.288 178.283 176.870 0.209 0.000 1.061 173 L CA 0.367 55.315 54.840 0.179 0.000 0.807 173 L CB 0.898 43.054 42.059 0.162 0.000 1.177 173 L HN 0.936 nan 8.230 nan 0.000 0.429 174 G N 2.080 111.056 108.800 0.295 0.000 2.195 174 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.224 174 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.224 174 G C 0.263 175.262 174.900 0.166 0.000 0.990 174 G CA -0.105 45.124 45.100 0.215 0.000 0.639 174 G HN 1.194 nan 8.290 nan 0.000 0.514 175 G N -1.575 107.323 108.800 0.163 0.000 2.485 175 G HA2 0.693 4.652 3.960 -0.000 0.000 0.182 175 G HA3 0.693 4.652 3.960 -0.000 0.000 0.182 175 G C -0.839 174.175 174.900 0.190 0.000 1.172 175 G CA 0.878 46.068 45.100 0.149 0.000 0.996 175 G HN 1.289 nan 8.290 nan 0.000 0.496 176 S N -0.633 115.216 115.700 0.249 0.000 2.651 176 S HA 0.641 5.111 4.470 -0.000 0.000 0.279 176 S C -2.122 172.675 174.600 0.330 0.000 1.148 176 S CA -0.490 57.952 58.200 0.403 0.000 0.837 176 S CB 2.213 65.744 63.200 0.552 0.000 1.138 176 S HN 0.695 nan 8.310 nan 0.000 0.478 177 D N 1.047 121.663 120.400 0.360 0.000 2.446 177 D HA 0.458 5.098 4.640 -0.000 0.000 0.251 177 D C -2.106 174.081 176.300 -0.188 0.000 1.137 177 D CA -2.231 51.843 54.000 0.122 0.000 0.890 177 D CB 1.460 42.381 40.800 0.202 0.000 1.071 177 D HN -0.018 nan 8.370 nan 0.000 0.528 178 P HA -0.151 nan 4.420 nan 0.000 0.222 178 P C 1.244 178.059 177.300 -0.808 0.000 1.142 178 P CA 0.763 63.268 63.100 -0.992 0.000 0.788 178 P CB 0.358 31.730 31.700 -0.547 0.000 0.767 179 Q N -1.437 118.021 119.800 -0.571 0.000 2.291 179 Q HA -0.139 4.200 4.340 -0.000 0.000 0.205 179 Q C 0.943 176.474 176.000 -0.782 0.000 0.970 179 Q CA 1.433 56.864 55.803 -0.619 0.000 0.876 179 Q CB -0.550 27.807 28.738 -0.634 0.000 0.935 179 Q HN 0.577 nan 8.270 nan 0.000 0.455 180 H N -1.775 117.041 119.070 -0.424 0.000 2.592 180 H HA 0.152 4.708 4.556 -0.000 0.000 0.279 180 H C -0.695 174.518 175.328 -0.191 0.000 1.089 180 H CA -0.325 55.476 56.048 -0.412 0.000 1.150 180 H CB 0.339 29.705 29.762 -0.660 0.000 1.575 180 H HN 0.128 nan 8.280 nan 0.000 0.547 181 Y N -1.891 118.224 120.300 -0.308 0.000 2.597 181 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 181 Y C -1.350 174.401 175.900 -0.248 0.000 1.097 181 Y CA -1.531 56.409 58.100 -0.267 0.000 1.037 181 Y CB 1.387 39.550 38.460 -0.494 0.000 1.305 181 Y HN -0.112 nan 8.280 nan 0.000 0.463 182 E N 1.147 121.376 120.200 0.047 0.000 2.221 182 E HA 0.582 4.932 4.350 -0.000 0.000 0.268 182 E C 0.164 176.787 176.600 0.038 0.000 0.933 182 E CA -0.688 55.693 56.400 -0.031 0.000 0.809 182 E CB 1.959 31.646 29.700 -0.022 0.000 1.190 182 E HN 1.181 nan 8.360 nan 0.000 0.406 183 G N 2.233 111.024 108.800 -0.015 0.000 2.552 183 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.265 183 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.265 183 G C -0.615 174.285 174.900 -0.000 0.000 1.234 183 G CA -0.042 45.056 45.100 -0.003 0.000 0.944 183 G HN 0.649 nan 8.290 nan 0.000 0.568 184 N N -0.846 117.838 118.700 -0.026 0.000 2.319 184 N HA 0.634 5.374 4.740 -0.000 0.000 0.305 184 N C -0.382 175.060 175.510 -0.113 0.000 1.103 184 N CA -0.761 52.259 53.050 -0.050 0.000 0.815 184 N CB 1.338 39.861 38.487 0.059 0.000 1.288 184 N HN 0.399 nan 8.380 nan 0.000 0.493 185 F N 0.746 120.657 119.950 -0.065 0.000 2.496 185 F HA 0.113 4.640 4.527 -0.000 0.000 0.344 185 F C 1.023 176.731 175.800 -0.154 0.000 1.155 185 F CA 0.281 58.131 58.000 -0.250 0.000 1.302 185 F CB 0.519 39.157 39.000 -0.602 0.000 1.159 185 F HN 0.340 nan 8.300 nan 0.000 0.595 186 H N 2.288 121.321 119.070 -0.062 0.000 2.667 186 H HA 0.336 4.892 4.556 -0.000 0.000 0.353 186 H C -1.686 173.559 175.328 -0.137 0.000 1.072 186 H CA -0.769 55.304 56.048 0.042 0.000 1.214 186 H CB 1.134 30.986 29.762 0.150 0.000 1.600 186 H HN 0.521 nan 8.280 nan 0.000 0.527 187 Y N 3.308 123.368 120.300 -0.400 0.000 2.496 187 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 187 Y C -0.076 175.711 175.900 -0.188 0.000 1.140 187 Y CA -1.016 56.937 58.100 -0.246 0.000 1.166 187 Y CB 1.339 39.661 38.460 -0.229 0.000 1.249 187 Y HN 0.409 nan 8.280 nan 0.000 0.479 188 I N 1.381 121.993 120.570 0.070 0.000 2.447 188 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 188 I C -0.614 175.531 176.117 0.048 0.000 1.023 188 I CA -0.892 60.458 61.300 0.085 0.000 1.083 188 I CB 1.410 39.476 38.000 0.111 0.000 1.245 188 I HN 0.556 nan 8.210 nan 0.000 0.434 189 N N 5.176 123.898 118.700 0.037 0.000 2.482 189 N HA 0.430 5.170 4.740 -0.000 0.000 0.260 189 N C -0.693 174.830 175.510 0.021 0.000 1.236 189 N CA -0.638 52.423 53.050 0.020 0.000 0.938 189 N CB 0.745 39.232 38.487 -0.000 0.000 1.128 189 N HN 0.390 nan 8.380 nan 0.000 0.448 190 L N 2.219 123.450 121.223 0.013 0.000 2.436 190 L HA 0.101 4.441 4.340 -0.000 0.000 0.265 190 L C 1.534 178.380 176.870 -0.039 0.000 1.168 190 L CA -0.673 54.163 54.840 -0.007 0.000 0.815 190 L CB 0.503 42.524 42.059 -0.063 0.000 1.109 190 L HN 0.586 nan 8.230 nan 0.000 0.462 191 I N 0.668 121.214 120.570 -0.039 0.000 2.179 191 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 191 I C 0.904 176.974 176.117 -0.078 0.000 1.088 191 I CA 1.644 62.918 61.300 -0.044 0.000 1.357 191 I CB -0.986 36.995 38.000 -0.033 0.000 1.051 191 I HN 0.735 nan 8.210 nan 0.000 0.409 192 K N -0.855 119.470 120.400 -0.126 0.000 2.551 192 K HA 0.401 4.721 4.320 -0.000 0.000 0.269 192 K C -0.665 175.747 176.600 -0.313 0.000 0.949 192 K CA -0.693 55.489 56.287 -0.175 0.000 0.849 192 K CB 1.207 33.618 32.500 -0.149 0.000 1.411 192 K HN -0.232 nan 8.250 nan 0.000 0.432 193 T N 0.337 114.670 114.554 -0.367 0.000 2.802 193 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 193 T C 1.208 175.388 174.700 -0.866 0.000 1.053 193 T CA 1.048 62.746 62.100 -0.671 0.000 1.058 193 T CB 0.647 69.249 68.868 -0.445 0.000 0.988 193 T HN 1.058 nan 8.240 nan 0.000 0.539 194 G N -0.285 107.474 108.800 -1.735 0.000 2.232 194 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.226 194 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.226 194 G C -0.069 174.415 174.900 -0.694 0.000 0.996 194 G CA -0.072 44.398 45.100 -1.050 0.000 0.626 194 G HN 0.965 nan 8.290 nan 0.000 0.509 195 V N -0.789 118.685 119.914 -0.734 0.000 2.711 195 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 195 V C -0.350 175.683 176.094 -0.101 0.000 1.097 195 V CA -0.916 61.261 62.300 -0.205 0.000 0.906 195 V CB 1.478 33.248 31.823 -0.089 0.000 1.015 195 V HN 0.334 nan 8.190 nan 0.000 0.427 196 W N 3.374 124.849 121.300 0.291 0.000 1.319 196 W HA 0.414 5.074 4.660 -0.000 0.000 0.506 196 W C 0.624 177.230 176.519 0.145 0.000 0.626 196 W CA 0.161 57.671 57.345 0.275 0.000 2.268 196 W CB 0.136 29.789 29.460 0.322 0.000 1.536 196 W HN 0.578 nan 8.180 nan 0.000 0.199 197 Q N 2.785 122.721 119.800 0.227 0.000 2.337 197 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 197 Q C -0.403 175.652 176.000 0.092 0.000 1.043 197 Q CA -0.762 55.127 55.803 0.142 0.000 0.794 197 Q CB 1.774 30.565 28.738 0.088 0.000 1.281 197 Q HN 0.439 nan 8.270 nan 0.000 0.446 198 I N -0.799 119.818 120.570 0.077 0.000 3.108 198 I HA 0.591 4.760 4.170 -0.000 0.000 0.312 198 I C -0.800 175.335 176.117 0.029 0.000 1.095 198 I CA -1.276 60.053 61.300 0.048 0.000 1.000 198 I CB 2.009 40.040 38.000 0.051 0.000 1.229 198 I HN 0.492 nan 8.210 nan 0.000 0.454 199 Q N 2.628 122.437 119.800 0.015 0.000 2.293 199 Q HA 0.497 4.837 4.340 -0.000 0.000 0.251 199 Q C -1.019 174.971 176.000 -0.018 0.000 0.930 199 Q CA 0.019 55.823 55.803 0.002 0.000 0.893 199 Q CB 1.307 30.040 28.738 -0.009 0.000 1.215 199 Q HN 0.748 nan 8.270 nan 0.000 0.425 200 M N 3.044 122.626 119.600 -0.030 0.000 2.259 200 M HA 0.416 4.895 4.480 -0.000 0.000 0.304 200 M C -1.004 175.252 176.300 -0.074 0.000 1.019 200 M CA -0.520 54.744 55.300 -0.061 0.000 0.922 200 M CB 1.393 33.938 32.600 -0.092 0.000 1.600 200 M HN 0.425 nan 8.290 nan 0.000 0.433 201 K N 3.073 123.403 120.400 -0.117 0.000 2.684 201 K HA 0.589 4.909 4.320 -0.000 0.000 0.215 201 K C -0.427 176.177 176.600 0.006 0.000 1.073 201 K CA 0.279 56.507 56.287 -0.100 0.000 1.197 201 K CB 0.289 32.634 32.500 -0.258 0.000 0.955 201 K HN 0.869 nan 8.250 nan 0.000 0.473 202 G N -1.097 107.683 108.800 -0.032 0.000 2.453 202 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.665 202 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.665 202 G C -1.625 173.177 174.900 -0.163 0.000 1.411 202 G CA -1.136 43.930 45.100 -0.057 0.000 0.889 202 G HN -0.070 nan 8.290 nan 0.000 0.651 203 V N 1.584 121.338 119.914 -0.268 0.000 2.376 203 V HA 0.653 4.773 4.120 -0.000 0.000 0.287 203 V C 0.409 176.310 176.094 -0.320 0.000 1.015 203 V CA -0.563 61.453 62.300 -0.474 0.000 0.834 203 V CB 1.570 32.967 31.823 -0.709 0.000 1.001 203 V HN 0.941 nan 8.190 nan 0.000 0.428 204 S N 3.865 119.383 115.700 -0.304 0.000 2.508 204 S HA 0.608 5.078 4.470 -0.000 0.000 0.284 204 S C -0.221 174.262 174.600 -0.195 0.000 1.192 204 S CA -0.555 57.527 58.200 -0.198 0.000 1.070 204 S CB 1.822 64.931 63.200 -0.150 0.000 1.004 204 S HN 0.439 nan 8.310 nan 0.000 0.493 205 V N 3.424 123.259 119.914 -0.131 0.000 2.284 205 V HA 0.645 4.765 4.120 -0.000 0.000 0.274 205 V C 0.956 177.017 176.094 -0.055 0.000 1.023 205 V CA 0.494 62.735 62.300 -0.099 0.000 0.808 205 V CB -0.171 31.601 31.823 -0.086 0.000 1.035 205 V HN 1.246 nan 8.190 nan 0.000 0.445 206 G N 5.148 113.925 108.800 -0.038 0.000 3.127 206 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 206 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 206 G C 0.703 175.581 174.900 -0.036 0.000 1.491 206 G CA 0.700 45.788 45.100 -0.021 0.000 1.029 206 G HN 1.527 nan 8.290 nan 0.000 0.582 207 S N -1.107 114.570 115.700 -0.038 0.000 2.960 207 S HA 0.638 5.107 4.470 -0.000 0.000 0.256 207 S C 0.036 174.609 174.600 -0.045 0.000 1.017 207 S CA 1.023 59.197 58.200 -0.044 0.000 1.144 207 S CB 0.864 64.044 63.200 -0.034 0.000 1.109 207 S HN 1.202 nan 8.310 nan 0.000 0.638 208 S N 2.484 118.156 115.700 -0.047 0.000 2.601 208 S HA 0.365 4.835 4.470 -0.000 0.000 0.312 208 S C -0.237 174.331 174.600 -0.055 0.000 1.107 208 S CA -0.492 57.682 58.200 -0.042 0.000 1.129 208 S CB 1.190 64.371 63.200 -0.031 0.000 0.982 208 S HN 0.378 nan 8.310 nan 0.000 0.469 209 T N 4.379 118.899 114.554 -0.055 0.000 4.280 209 T HA 0.044 4.394 4.350 -0.000 0.000 0.245 209 T C 1.490 176.164 174.700 -0.042 0.000 1.100 209 T CA -0.041 62.021 62.100 -0.063 0.000 1.137 209 T CB -0.884 67.954 68.868 -0.050 0.000 1.296 209 T HN 0.641 nan 8.240 nan 0.000 0.998 210 L N -0.137 121.061 121.223 -0.042 0.000 2.599 210 L HA 0.458 4.798 4.340 -0.000 0.000 0.230 210 L C -0.106 176.764 176.870 0.000 0.000 1.141 210 L CA 0.449 55.278 54.840 -0.018 0.000 0.877 210 L CB -0.130 41.919 42.059 -0.017 0.000 1.009 210 L HN 0.302 nan 8.230 nan 0.000 0.447 211 L N -0.518 120.700 121.223 -0.009 0.000 2.393 211 L HA 0.320 4.660 4.340 -0.000 0.000 0.260 211 L C 0.335 177.220 176.870 0.024 0.000 1.002 211 L CA -1.016 53.849 54.840 0.043 0.000 0.818 211 L CB 1.913 44.031 42.059 0.098 0.000 1.369 211 L HN 0.071 nan 8.230 nan 0.000 0.412 212 c N 1.066 119.722 118.600 0.094 0.000 4.235 212 c HA -0.149 4.420 4.570 -0.000 0.000 0.301 212 c C 1.690 175.795 174.090 0.026 0.000 1.409 212 c CA 0.833 57.205 56.329 0.072 0.000 2.024 212 c CB -1.752 40.755 42.510 -0.005 0.000 1.286 212 c HN 1.053 nan 8.230 nan 0.000 0.746 213 E N 0.137 120.355 120.200 0.030 0.000 2.110 213 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 213 E C 0.900 177.512 176.600 0.021 0.000 0.988 213 E CA 1.668 58.080 56.400 0.019 0.000 0.804 213 E CB -0.045 29.666 29.700 0.019 0.000 0.745 213 E HN 0.760 nan 8.360 nan 0.000 0.458 214 D N -0.137 120.279 120.400 0.027 0.000 2.615 214 D HA 0.234 4.874 4.640 -0.000 0.000 0.236 214 D C 0.045 176.359 176.300 0.023 0.000 1.233 214 D CA 0.329 54.342 54.000 0.023 0.000 0.829 214 D CB 0.496 41.310 40.800 0.024 0.000 1.024 214 D HN 0.179 nan 8.370 nan 0.000 0.490 215 G N 0.568 109.380 108.800 0.020 0.000 2.764 215 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 215 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 215 G C 0.132 175.059 174.900 0.046 0.000 1.258 215 G CA -0.613 44.496 45.100 0.015 0.000 0.846 215 G HN 0.612 nan 8.290 nan 0.000 0.596 216 c N 0.730 119.362 118.600 0.053 0.000 3.316 216 c HA 0.904 5.474 4.570 -0.000 0.000 0.360 216 c C 0.006 174.160 174.090 0.106 0.000 1.560 216 c CA -1.421 54.979 56.329 0.118 0.000 1.229 216 c CB 0.944 43.590 42.510 0.227 0.000 1.823 216 c HN 1.114 nan 8.230 nan 0.000 0.440 217 L N 1.426 122.750 121.223 0.168 0.000 2.334 217 L HA 0.777 5.117 4.340 -0.000 0.000 0.272 217 L C 0.217 177.198 176.870 0.184 0.000 1.020 217 L CA -0.486 54.435 54.840 0.135 0.000 0.812 217 L CB 1.612 43.738 42.059 0.113 0.000 1.264 217 L HN 1.060 nan 8.230 nan 0.000 0.439 218 A N 3.127 126.014 122.820 0.110 0.000 2.411 218 A HA 0.503 4.823 4.320 -0.000 0.000 0.285 218 A C -1.053 176.580 177.584 0.081 0.000 1.129 218 A CA -0.392 51.701 52.037 0.093 0.000 0.736 218 A CB 1.077 20.057 19.000 -0.033 0.000 1.186 218 A HN 0.632 nan 8.150 nan 0.000 0.445 219 L N 3.845 125.134 121.223 0.110 0.000 2.290 219 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 219 L C -0.670 176.258 176.870 0.097 0.000 1.078 219 L CA -0.410 54.507 54.840 0.128 0.000 0.815 219 L CB 1.412 43.553 42.059 0.135 0.000 1.162 219 L HN 0.465 nan 8.230 nan 0.000 0.435 220 V N 4.349 124.351 119.914 0.148 0.000 2.299 220 V HA 0.133 4.253 4.120 -0.000 0.000 0.255 220 V C -0.110 176.066 176.094 0.137 0.000 1.100 220 V CA -0.417 61.956 62.300 0.121 0.000 0.938 220 V CB 0.824 32.742 31.823 0.158 0.000 1.139 220 V HN 0.582 nan 8.190 nan 0.000 0.490 221 D N 3.505 123.939 120.400 0.056 0.000 2.454 221 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 221 D C 1.435 177.691 176.300 -0.073 0.000 1.081 221 D CA -0.152 53.852 54.000 0.006 0.000 0.864 221 D CB 1.817 42.652 40.800 0.058 0.000 1.040 221 D HN 0.578 nan 8.370 nan 0.000 0.517 222 T N -0.150 114.250 114.554 -0.256 0.000 3.051 222 T HA 0.014 4.364 4.350 -0.000 0.000 0.269 222 T C 1.679 176.343 174.700 -0.061 0.000 1.127 222 T CA 0.680 62.574 62.100 -0.343 0.000 1.107 222 T CB 0.082 68.296 68.868 -1.090 0.000 0.898 222 T HN 0.292 nan 8.240 nan 0.000 0.517 223 G N 0.694 109.453 108.800 -0.069 0.000 2.777 223 G HA2 0.486 4.446 3.960 -0.000 0.000 0.211 223 G HA3 0.486 4.446 3.960 -0.000 0.000 0.211 223 G C 0.557 175.439 174.900 -0.031 0.000 1.149 223 G CA 0.067 45.137 45.100 -0.050 0.000 0.785 223 G HN 0.818 nan 8.290 nan 0.000 0.536 224 A N 0.131 122.957 122.820 0.009 0.000 2.310 224 A HA 0.626 4.946 4.320 -0.000 0.000 0.299 224 A C 1.402 178.977 177.584 -0.015 0.000 1.147 224 A CA -0.007 52.040 52.037 0.018 0.000 0.818 224 A CB 1.046 20.087 19.000 0.068 0.000 1.096 224 A HN 0.088 nan 8.150 nan 0.000 0.495 225 S N 0.397 116.005 115.700 -0.153 0.000 2.406 225 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 225 S C 0.065 174.378 174.600 -0.477 0.000 1.020 225 S CA 1.317 59.261 58.200 -0.427 0.000 0.965 225 S CB -0.354 62.307 63.200 -0.898 0.000 0.798 225 S HN 0.711 nan 8.310 nan 0.000 0.488 226 Y N -0.870 119.502 120.300 0.121 0.000 2.944 226 Y HA 0.597 5.147 4.550 -0.000 0.000 0.312 226 Y C -0.164 175.831 175.900 0.158 0.000 1.417 226 Y CA -1.446 56.749 58.100 0.158 0.000 1.105 226 Y CB 0.531 39.090 38.460 0.164 0.000 1.364 226 Y HN -0.158 nan 8.280 nan 0.000 0.540 227 I N 1.802 122.613 120.570 0.402 0.000 2.353 227 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 227 I C -0.461 175.853 176.117 0.327 0.000 0.992 227 I CA -0.215 61.267 61.300 0.305 0.000 1.268 227 I CB 1.176 39.359 38.000 0.305 0.000 1.387 227 I HN 0.665 nan 8.210 nan 0.000 0.478 228 S N 4.170 120.033 115.700 0.272 0.000 2.599 228 S HA 0.947 5.417 4.470 -0.000 0.000 0.287 228 S C -0.490 174.087 174.600 -0.038 0.000 1.105 228 S CA -0.709 57.581 58.200 0.149 0.000 0.899 228 S CB 2.359 65.638 63.200 0.131 0.000 1.100 228 S HN 0.790 nan 8.310 nan 0.000 0.482 229 G N 0.457 109.018 108.800 -0.398 0.000 2.766 229 G HA2 0.633 4.592 3.960 -0.000 0.000 0.288 229 G HA3 0.633 4.592 3.960 -0.000 0.000 0.288 229 G C -0.450 174.091 174.900 -0.597 0.000 1.408 229 G CA -0.397 44.042 45.100 -1.101 0.000 0.852 229 G HN 1.374 nan 8.290 nan 0.000 0.487 230 S N -0.923 114.428 115.700 -0.582 0.000 2.576 230 S HA 0.201 4.671 4.470 -0.000 0.000 0.272 230 S C 1.478 175.957 174.600 -0.200 0.000 1.352 230 S CA 0.790 58.825 58.200 -0.275 0.000 1.021 230 S CB 0.982 64.064 63.200 -0.197 0.000 0.887 230 S HN 0.578 nan 8.310 nan 0.000 0.542 231 T N 2.277 116.773 114.554 -0.097 0.000 2.699 231 T HA -0.178 4.171 4.350 -0.000 0.000 0.268 231 T C 2.248 176.923 174.700 -0.042 0.000 1.036 231 T CA 2.100 64.175 62.100 -0.041 0.000 1.147 231 T CB -0.922 67.942 68.868 -0.007 0.000 0.862 231 T HN 0.926 nan 8.240 nan 0.000 0.446 232 S N 1.331 117.002 115.700 -0.049 0.000 2.368 232 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 232 S C 2.348 176.920 174.600 -0.047 0.000 1.029 232 S CA 1.297 59.478 58.200 -0.032 0.000 0.988 232 S CB -0.628 62.560 63.200 -0.019 0.000 0.838 232 S HN 0.376 nan 8.310 nan 0.000 0.462 233 S N 2.039 117.683 115.700 -0.095 0.000 2.356 233 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 233 S C 1.846 176.387 174.600 -0.098 0.000 1.032 233 S CA 1.279 59.429 58.200 -0.084 0.000 1.005 233 S CB -0.479 62.591 63.200 -0.217 0.000 0.867 233 S HN 0.389 nan 8.310 nan 0.000 0.449 234 I N 2.034 122.493 120.570 -0.186 0.000 2.286 234 I HA -0.134 4.036 4.170 -0.000 0.000 0.248 234 I C 2.340 178.342 176.117 -0.192 0.000 1.115 234 I CA 1.261 62.454 61.300 -0.178 0.000 1.392 234 I CB -1.473 36.428 38.000 -0.165 0.000 1.065 234 I HN 0.390 nan 8.210 nan 0.000 0.418 235 E N 0.866 121.007 120.200 -0.099 0.000 2.058 235 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 235 E C 2.150 178.710 176.600 -0.068 0.000 0.997 235 E CA 1.322 57.691 56.400 -0.052 0.000 0.801 235 E CB -0.070 29.647 29.700 0.029 0.000 0.746 235 E HN 0.514 nan 8.360 nan 0.000 0.450 236 K N 0.429 120.804 120.400 -0.042 0.000 2.097 236 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 236 K C 2.242 178.815 176.600 -0.045 0.000 1.049 236 K CA 0.789 57.061 56.287 -0.025 0.000 0.933 236 K CB -0.195 32.306 32.500 0.002 0.000 0.717 236 K HN 0.047 nan 8.250 nan 0.000 0.442 237 L N 1.138 122.325 121.223 -0.060 0.000 2.017 237 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 237 L C 2.095 178.881 176.870 -0.141 0.000 1.073 237 L CA 1.744 56.538 54.840 -0.076 0.000 0.745 237 L CB -0.385 41.651 42.059 -0.039 0.000 0.894 237 L HN 0.135 nan 8.230 nan 0.000 0.432 238 M N -0.572 118.878 119.600 -0.250 0.000 2.159 238 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 238 M C 2.243 178.466 176.300 -0.129 0.000 1.063 238 M CA 1.699 56.812 55.300 -0.313 0.000 1.110 238 M CB -1.229 30.904 32.600 -0.777 0.000 1.374 238 M HN 0.490 nan 8.290 nan 0.000 0.411 239 E N 0.263 120.414 120.200 -0.082 0.000 2.077 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 239 E C 1.923 178.512 176.600 -0.018 0.000 0.989 239 E CA 1.390 57.777 56.400 -0.022 0.000 0.800 239 E CB 0.064 29.759 29.700 -0.008 0.000 0.746 239 E HN 0.430 nan 8.360 nan 0.000 0.452 240 A N 0.249 123.050 122.820 -0.031 0.000 2.015 240 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 240 A C 1.911 179.488 177.584 -0.012 0.000 1.163 240 A CA 0.793 52.818 52.037 -0.021 0.000 0.646 240 A CB -0.181 18.801 19.000 -0.030 0.000 0.806 240 A HN 0.287 nan 8.150 nan 0.000 0.448 241 L N -1.523 119.689 121.223 -0.019 0.000 2.446 241 L HA 0.247 4.587 4.340 -0.000 0.000 0.219 241 L C 1.791 178.679 176.870 0.031 0.000 1.116 241 L CA 1.224 56.073 54.840 0.015 0.000 0.844 241 L CB -0.454 41.612 42.059 0.011 0.000 0.970 241 L HN 0.612 nan 8.230 nan 0.000 0.457 242 G N -1.048 107.764 108.800 0.019 0.000 2.136 242 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.242 242 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.242 242 G C 0.469 175.399 174.900 0.051 0.000 0.989 242 G CA 0.152 45.272 45.100 0.033 0.000 0.682 242 G HN 0.647 nan 8.290 nan 0.000 0.522 243 A N -0.214 122.637 122.820 0.052 0.000 2.316 243 A HA 0.744 5.064 4.320 -0.000 0.000 0.284 243 A C 0.342 178.033 177.584 0.178 0.000 1.115 243 A CA -0.087 52.011 52.037 0.101 0.000 0.812 243 A CB 0.812 19.862 19.000 0.084 0.000 1.064 243 A HN 0.168 nan 8.150 nan 0.000 0.489 244 K N 1.133 121.648 120.400 0.191 0.000 2.259 244 K HA 0.309 4.629 4.320 -0.000 0.000 0.249 244 K C -0.679 175.989 176.600 0.113 0.000 0.942 244 K CA -0.725 55.664 56.287 0.170 0.000 0.816 244 K CB 2.029 34.574 32.500 0.075 0.000 1.155 244 K HN 0.733 nan 8.250 nan 0.000 0.428 245 K N 2.953 123.307 120.400 -0.077 0.000 2.338 245 K HA 0.060 4.380 4.320 -0.000 0.000 0.290 245 K C 1.031 177.523 176.600 -0.180 0.000 1.069 245 K CA 0.017 56.080 56.287 -0.372 0.000 0.941 245 K CB 0.609 32.706 32.500 -0.672 0.000 1.023 245 K HN 0.512 nan 8.250 nan 0.000 0.477 246 R N 3.585 124.018 120.500 -0.110 0.000 2.187 246 R HA -0.132 4.208 4.340 -0.000 0.000 0.215 246 R C 0.933 177.169 176.300 -0.107 0.000 1.106 246 R CA 2.195 58.263 56.100 -0.054 0.000 0.869 246 R CB -0.106 30.202 30.300 0.014 0.000 0.789 246 R HN 0.770 nan 8.270 nan 0.000 0.447 247 L N -3.128 118.026 121.223 -0.114 0.000 2.678 247 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 247 L C 1.578 178.144 176.870 -0.507 0.000 1.043 247 L CA -0.140 54.499 54.840 -0.335 0.000 0.881 247 L CB 0.281 42.112 42.059 -0.379 0.000 1.361 247 L HN 0.232 nan 8.230 nan 0.000 0.484 248 F N -0.885 119.016 119.950 -0.080 0.000 2.557 248 F HA 0.248 4.775 4.527 -0.000 0.000 0.278 248 F C 0.543 176.270 175.800 -0.122 0.000 1.051 248 F CA -0.383 57.573 58.000 -0.072 0.000 1.357 248 F CB 0.272 39.261 39.000 -0.018 0.000 1.104 248 F HN -0.131 nan 8.300 nan 0.000 0.654 249 D N -1.537 118.915 120.400 0.087 0.000 2.392 249 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 249 D C -1.139 175.071 176.300 -0.150 0.000 1.013 249 D CA -0.462 53.505 54.000 -0.055 0.000 0.993 249 D CB 1.012 41.833 40.800 0.035 0.000 1.219 249 D HN -0.117 nan 8.370 nan 0.000 0.538 250 Y N -0.172 120.074 120.300 -0.091 0.000 2.299 250 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 250 Y C 0.689 176.580 175.900 -0.014 0.000 1.164 250 Y CA -0.308 57.760 58.100 -0.054 0.000 1.234 250 Y CB 1.219 39.633 38.460 -0.078 0.000 1.219 250 Y HN 0.039 nan 8.280 nan 0.000 0.497 251 V N 1.043 121.058 119.914 0.168 0.000 3.160 251 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 251 V C -1.497 174.661 176.094 0.107 0.000 1.181 251 V CA -0.943 61.429 62.300 0.119 0.000 1.047 251 V CB 1.660 33.532 31.823 0.081 0.000 1.068 251 V HN 0.553 nan 8.190 nan 0.000 0.441 252 V N 0.424 120.388 119.914 0.083 0.000 3.087 252 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 252 V C -0.473 175.650 176.094 0.049 0.000 1.187 252 V CA -0.896 61.445 62.300 0.068 0.000 0.999 252 V CB 2.426 34.291 31.823 0.071 0.000 1.049 252 V HN 1.064 nan 8.190 nan 0.000 0.431 253 K N 3.205 123.630 120.400 0.042 0.000 2.447 253 K HA 0.126 4.445 4.320 -0.000 0.000 0.281 253 K C 1.077 177.694 176.600 0.028 0.000 1.031 253 K CA 0.171 56.478 56.287 0.034 0.000 1.019 253 K CB 0.385 32.906 32.500 0.035 0.000 0.918 253 K HN 0.860 nan 8.250 nan 0.000 0.476 254 c N 2.437 121.044 118.600 0.012 0.000 2.396 254 c HA -0.176 4.393 4.570 -0.000 0.000 0.277 254 c C 2.377 176.484 174.090 0.027 0.000 1.231 254 c CA 1.223 57.539 56.329 -0.021 0.000 1.775 254 c CB -1.133 41.338 42.510 -0.066 0.000 2.036 254 c HN 0.945 nan 8.230 nan 0.000 0.484 255 N N 1.394 120.133 118.700 0.065 0.000 2.309 255 N HA -0.151 4.589 4.740 -0.000 0.000 0.182 255 N C 1.189 176.757 175.510 0.096 0.000 1.018 255 N CA 1.355 54.472 53.050 0.111 0.000 0.876 255 N CB -0.614 37.922 38.487 0.082 0.000 0.972 255 N HN 0.650 nan 8.380 nan 0.000 0.434 256 E N 0.099 120.338 120.200 0.065 0.000 2.442 256 E HA 0.072 4.421 4.350 -0.000 0.000 0.195 256 E C 1.908 178.538 176.600 0.051 0.000 1.030 256 E CA 0.263 56.696 56.400 0.054 0.000 0.869 256 E CB -0.133 29.593 29.700 0.043 0.000 0.857 256 E HN 0.519 nan 8.360 nan 0.000 0.505 257 G N 2.900 111.730 108.800 0.049 0.000 2.574 257 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 257 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 257 G C -0.804 174.104 174.900 0.013 0.000 1.173 257 G CA 0.793 45.905 45.100 0.019 0.000 0.772 257 G HN 0.258 nan 8.290 nan 0.000 0.585 258 P HA -0.045 nan 4.420 nan 0.000 0.223 258 P C 2.011 179.321 177.300 0.016 0.000 1.144 258 P CA 1.883 65.004 63.100 0.036 0.000 0.783 258 P CB -0.187 31.547 31.700 0.057 0.000 0.771 259 T N -4.465 110.105 114.554 0.026 0.000 3.067 259 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 259 T C 0.793 175.513 174.700 0.034 0.000 1.105 259 T CA 0.024 62.140 62.100 0.026 0.000 1.104 259 T CB -0.776 68.110 68.868 0.029 0.000 0.925 259 T HN -0.060 nan 8.240 nan 0.000 0.498 260 L N 3.407 124.654 121.223 0.040 0.000 2.485 260 L HA 0.255 4.595 4.340 -0.000 0.000 0.275 260 L C -1.640 175.293 176.870 0.105 0.000 1.207 260 L CA -1.689 53.204 54.840 0.087 0.000 0.855 260 L CB -0.052 42.085 42.059 0.129 0.000 1.114 260 L HN 0.182 nan 8.230 nan 0.000 0.485 261 P HA 0.077 nan 4.420 nan 0.000 0.272 261 P C -0.983 176.421 177.300 0.174 0.000 1.230 261 P CA -0.534 62.627 63.100 0.103 0.000 0.788 261 P CB 0.727 32.462 31.700 0.058 0.000 0.949 262 D N 0.544 121.015 120.400 0.118 0.000 2.357 262 D HA 0.290 4.930 4.640 -0.000 0.000 0.242 262 D C 0.211 176.563 176.300 0.087 0.000 1.153 262 D CA 0.388 54.476 54.000 0.147 0.000 0.918 262 D CB 0.301 41.148 40.800 0.078 0.000 1.181 262 D HN 0.252 nan 8.370 nan 0.000 0.435 263 I N 0.993 121.615 120.570 0.087 0.000 2.410 263 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 263 I C -0.404 175.665 176.117 -0.080 0.000 1.009 263 I CA -0.464 60.773 61.300 -0.104 0.000 1.111 263 I CB 1.472 39.336 38.000 -0.227 0.000 1.262 263 I HN 0.012 nan 8.210 nan 0.000 0.443 264 S N 5.939 121.516 115.700 -0.204 0.000 2.454 264 S HA 0.602 5.072 4.470 -0.000 0.000 0.306 264 S C -0.694 173.739 174.600 -0.278 0.000 1.100 264 S CA -0.441 57.700 58.200 -0.098 0.000 1.087 264 S CB 0.811 63.966 63.200 -0.076 0.000 1.019 264 S HN 0.249 nan 8.310 nan 0.000 0.480 265 F N 2.188 122.168 119.950 0.050 0.000 2.388 265 F HA 0.275 4.802 4.527 -0.000 0.000 0.358 265 F C 0.797 176.658 175.800 0.101 0.000 1.122 265 F CA -0.670 57.324 58.000 -0.011 0.000 1.056 265 F CB 0.643 39.618 39.000 -0.043 0.000 1.155 265 F HN 0.639 nan 8.300 nan 0.000 0.461 266 H N 5.311 124.410 119.070 0.048 0.000 2.934 266 H HA 0.495 5.051 4.556 -0.000 0.000 0.273 266 H C -1.044 174.335 175.328 0.085 0.000 1.121 266 H CA -0.341 55.735 56.048 0.047 0.000 1.451 266 H CB 0.413 30.164 29.762 -0.020 0.000 1.469 266 H HN 0.552 nan 8.280 nan 0.000 0.476 267 L N 4.027 125.448 121.223 0.329 0.000 2.409 267 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 267 L C 0.816 177.836 176.870 0.250 0.000 0.980 267 L CA -0.578 54.380 54.840 0.198 0.000 0.826 267 L CB 2.057 44.210 42.059 0.157 0.000 1.268 267 L HN 0.968 nan 8.230 nan 0.000 0.407 268 G N 1.850 110.731 108.800 0.136 0.000 2.366 268 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.299 268 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.299 268 G C 1.026 176.042 174.900 0.194 0.000 1.020 268 G CA 0.847 46.082 45.100 0.225 0.000 1.026 268 G HN 1.427 nan 8.290 nan 0.000 0.512 269 G N -1.253 107.582 108.800 0.059 0.000 2.220 269 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.269 269 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.269 269 G C 0.592 175.633 174.900 0.235 0.000 0.977 269 G CA 1.714 46.929 45.100 0.192 0.000 0.634 269 G HN 1.164 nan 8.290 nan 0.000 0.539 270 K N 0.435 120.899 120.400 0.107 0.000 2.211 270 K HA 0.546 4.866 4.320 -0.000 0.000 0.237 270 K C -0.790 175.767 176.600 -0.071 0.000 1.002 270 K CA -0.715 55.491 56.287 -0.135 0.000 0.885 270 K CB 0.815 33.033 32.500 -0.469 0.000 1.136 270 K HN 0.045 nan 8.250 nan 0.000 0.448 271 E N 2.198 122.207 120.200 -0.319 0.000 2.155 271 E HA 0.171 4.521 4.350 -0.000 0.000 0.264 271 E C -1.395 174.980 176.600 -0.374 0.000 0.886 271 E CA -0.466 55.795 56.400 -0.231 0.000 0.752 271 E CB 1.029 30.601 29.700 -0.213 0.000 1.133 271 E HN 0.401 nan 8.360 nan 0.000 0.414 272 Y N 1.259 121.564 120.300 0.008 0.000 2.434 272 Y HA 0.194 4.744 4.550 -0.000 0.000 0.341 272 Y C 0.564 176.638 175.900 0.290 0.000 0.965 272 Y CA -0.333 57.751 58.100 -0.026 0.000 1.205 272 Y CB 1.117 39.367 38.460 -0.350 0.000 1.121 272 Y HN 0.096 nan 8.280 nan 0.000 0.507 273 T N 5.211 119.985 114.554 0.367 0.000 2.829 273 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 273 T C -0.285 174.584 174.700 0.281 0.000 0.990 273 T CA -0.709 61.563 62.100 0.288 0.000 1.028 273 T CB 0.717 69.664 68.868 0.132 0.000 0.951 273 T HN 0.341 nan 8.240 nan 0.000 0.460 274 L N 3.510 124.908 121.223 0.291 0.000 2.341 274 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 274 L C 0.998 178.029 176.870 0.268 0.000 1.005 274 L CA -1.018 53.976 54.840 0.257 0.000 0.818 274 L CB 1.874 44.162 42.059 0.381 0.000 1.259 274 L HN 0.762 nan 8.230 nan 0.000 0.418 275 T N -2.121 112.519 114.554 0.144 0.000 2.874 275 T HA 0.128 4.478 4.350 -0.000 0.000 0.281 275 T C 1.299 175.943 174.700 -0.093 0.000 0.994 275 T CA -0.124 62.019 62.100 0.073 0.000 1.015 275 T CB 1.542 70.410 68.868 0.000 0.000 1.028 275 T HN 0.696 nan 8.240 nan 0.000 0.523 276 S N 0.898 116.431 115.700 -0.279 0.000 2.402 276 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 276 S C 2.305 176.538 174.600 -0.612 0.000 1.030 276 S CA 0.826 58.508 58.200 -0.863 0.000 1.003 276 S CB -1.204 61.749 63.200 -0.412 0.000 0.813 276 S HN 1.053 nan 8.310 nan 0.000 0.477 277 A N 1.862 124.526 122.820 -0.260 0.000 2.015 277 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 277 A C 1.905 179.413 177.584 -0.128 0.000 1.163 277 A CA 1.478 53.436 52.037 -0.131 0.000 0.646 277 A CB -0.553 18.423 19.000 -0.040 0.000 0.806 277 A HN 0.522 nan 8.150 nan 0.000 0.448 278 D N -1.565 118.760 120.400 -0.124 0.000 2.234 278 D HA -0.043 4.596 4.640 -0.000 0.000 0.205 278 D C 1.300 177.606 176.300 0.010 0.000 0.962 278 D CA 1.489 55.469 54.000 -0.033 0.000 0.855 278 D CB -0.136 40.682 40.800 0.029 0.000 0.951 278 D HN 0.823 nan 8.370 nan 0.000 0.500 279 Y N -1.337 118.938 120.300 -0.041 0.000 2.481 279 Y HA 0.448 4.998 4.550 -0.000 0.000 0.247 279 Y C 0.128 175.914 175.900 -0.189 0.000 1.151 279 Y CA -0.568 57.484 58.100 -0.081 0.000 1.238 279 Y CB 0.070 38.549 38.460 0.031 0.000 1.179 279 Y HN -0.365 nan 8.280 nan 0.000 0.524 280 V N 2.109 121.830 119.914 -0.321 0.000 2.483 280 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 280 V C -0.708 175.268 176.094 -0.196 0.000 1.035 280 V CA -0.771 61.394 62.300 -0.225 0.000 0.896 280 V CB 1.267 32.957 31.823 -0.221 0.000 0.986 280 V HN 0.187 nan 8.190 nan 0.000 0.447 281 F N 3.642 123.610 119.950 0.030 0.000 2.462 281 F HA 0.255 4.782 4.527 -0.000 0.000 0.354 281 F C 1.158 176.914 175.800 -0.073 0.000 1.192 281 F CA -0.338 57.668 58.000 0.009 0.000 1.173 281 F CB 0.590 39.619 39.000 0.048 0.000 1.402 281 F HN 0.445 nan 8.300 nan 0.000 0.595 282 Q N 3.467 123.276 119.800 0.014 0.000 3.004 282 Q HA 0.001 4.341 4.340 -0.000 0.000 0.256 282 Q C 0.951 176.817 176.000 -0.223 0.000 1.387 282 Q CA 0.106 55.762 55.803 -0.245 0.000 0.962 282 Q CB 0.131 28.587 28.738 -0.469 0.000 1.676 282 Q HN 0.611 nan 8.270 nan 0.000 0.568 283 E N 0.348 120.485 120.200 -0.106 0.000 2.401 283 E HA -0.073 4.277 4.350 -0.000 0.000 0.199 283 E C 0.606 177.138 176.600 -0.114 0.000 1.023 283 E CA 0.437 56.791 56.400 -0.077 0.000 0.859 283 E CB 0.251 29.924 29.700 -0.045 0.000 0.780 283 E HN 0.552 nan 8.360 nan 0.000 0.523 284 S N -1.588 113.968 115.700 -0.239 0.000 2.656 284 S HA 0.312 4.782 4.470 -0.000 0.000 0.265 284 S C -0.907 173.437 174.600 -0.426 0.000 1.110 284 S CA -0.833 57.248 58.200 -0.198 0.000 0.821 284 S CB 0.005 63.171 63.200 -0.057 0.000 1.099 284 S HN -0.003 nan 8.310 nan 0.000 0.471 285 Y N 0.841 121.152 120.300 0.018 0.000 2.706 285 Y HA 0.515 5.065 4.550 -0.000 0.000 0.255 285 Y C 1.174 177.082 175.900 0.014 0.000 1.163 285 Y CA -0.195 57.914 58.100 0.014 0.000 1.174 285 Y CB 0.782 39.247 38.460 0.008 0.000 1.200 285 Y HN 0.761 nan 8.280 nan 0.000 0.544 286 S N 0.664 116.414 115.700 0.083 0.000 2.549 286 S HA 0.047 4.517 4.470 -0.000 0.000 0.283 286 S C 1.326 175.955 174.600 0.049 0.000 1.320 286 S CA 0.230 58.467 58.200 0.062 0.000 1.058 286 S CB 0.664 63.886 63.200 0.036 0.000 0.882 286 S HN 0.455 nan 8.310 nan 0.000 0.498 287 S N 3.721 119.450 115.700 0.048 0.000 2.631 287 S HA 0.208 4.678 4.470 -0.000 0.000 0.217 287 S C 0.689 175.307 174.600 0.030 0.000 0.958 287 S CA -0.331 57.893 58.200 0.040 0.000 0.920 287 S CB -0.057 63.166 63.200 0.038 0.000 0.776 287 S HN 0.719 nan 8.310 nan 0.000 0.517 288 K N 0.955 121.372 120.400 0.027 0.000 2.373 288 K HA 0.393 4.713 4.320 -0.000 0.000 0.202 288 K C -0.208 176.403 176.600 0.019 0.000 1.025 288 K CA 0.097 56.397 56.287 0.022 0.000 1.115 288 K CB 0.468 32.981 32.500 0.021 0.000 0.858 288 K HN 0.406 nan 8.250 nan 0.000 0.525 289 K N 0.508 120.919 120.400 0.018 0.000 2.509 289 K HA 0.445 4.765 4.320 -0.000 0.000 0.266 289 K C -1.220 175.389 176.600 0.015 0.000 0.987 289 K CA -1.023 55.273 56.287 0.014 0.000 0.868 289 K CB 1.656 34.160 32.500 0.007 0.000 1.421 289 K HN -0.238 nan 8.250 nan 0.000 0.444 290 L N 1.237 122.472 121.223 0.018 0.000 2.309 290 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 290 L C -0.634 176.254 176.870 0.028 0.000 1.036 290 L CA -0.640 54.217 54.840 0.027 0.000 0.806 290 L CB 1.250 43.330 42.059 0.036 0.000 1.220 290 L HN 0.699 nan 8.230 nan 0.000 0.429 291 c N 1.159 119.781 118.600 0.037 0.000 2.456 291 c HA 0.729 5.299 4.570 -0.000 0.000 0.325 291 c C 0.600 174.753 174.090 0.104 0.000 1.217 291 c CA -0.507 55.853 56.329 0.053 0.000 1.687 291 c CB 1.880 44.396 42.510 0.010 0.000 2.270 291 c HN 0.869 nan 8.230 nan 0.000 0.499 292 T N 3.274 117.932 114.554 0.174 0.000 2.902 292 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 292 T C -0.230 174.636 174.700 0.276 0.000 0.992 292 T CA -0.300 61.942 62.100 0.238 0.000 1.015 292 T CB 0.532 69.582 68.868 0.303 0.000 1.044 292 T HN 0.388 nan 8.240 nan 0.000 0.520 293 L N 0.833 122.179 121.223 0.205 0.000 2.334 293 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 293 L C 0.779 177.700 176.870 0.085 0.000 1.018 293 L CA -1.194 53.712 54.840 0.110 0.000 0.811 293 L CB 1.252 43.387 42.059 0.128 0.000 1.271 293 L HN 0.745 nan 8.230 nan 0.000 0.443 294 A N 3.116 125.885 122.820 -0.085 0.000 2.640 294 A HA 0.503 4.823 4.320 -0.000 0.000 0.282 294 A C 0.123 177.883 177.584 0.294 0.000 1.357 294 A CA -0.006 52.086 52.037 0.092 0.000 0.946 294 A CB -0.622 18.261 19.000 -0.194 0.000 1.065 294 A HN 0.527 nan 8.150 nan 0.000 0.541 295 I N 0.018 120.716 120.570 0.213 0.000 2.466 295 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 295 I C -0.746 175.461 176.117 0.150 0.000 1.026 295 I CA -0.659 60.775 61.300 0.223 0.000 1.078 295 I CB 1.897 39.969 38.000 0.119 0.000 1.249 295 I HN 0.267 nan 8.210 nan 0.000 0.429 296 H N 2.974 122.039 119.070 -0.009 0.000 2.907 296 H HA 0.744 5.300 4.556 -0.000 0.000 0.361 296 H C -0.388 174.953 175.328 0.022 0.000 1.194 296 H CA -0.650 55.395 56.048 -0.006 0.000 1.152 296 H CB 1.868 31.582 29.762 -0.079 0.000 1.867 296 H HN 0.645 nan 8.280 nan 0.000 0.561 297 A N 1.230 124.145 122.820 0.158 0.000 2.327 297 A HA 0.627 4.947 4.320 -0.000 0.000 0.283 297 A C -0.634 176.998 177.584 0.080 0.000 1.127 297 A CA -0.326 51.749 52.037 0.064 0.000 0.810 297 A CB 0.045 19.092 19.000 0.078 0.000 1.066 297 A HN 0.585 nan 8.150 nan 0.000 0.492 298 M N 2.744 122.353 119.600 0.014 0.000 2.356 298 M HA 0.231 4.710 4.480 -0.000 0.000 0.215 298 M C -2.171 174.124 176.300 -0.008 0.000 0.978 298 M CA -0.256 55.065 55.300 0.035 0.000 0.972 298 M CB 1.550 34.194 32.600 0.073 0.000 2.529 298 M HN 0.618 nan 8.290 nan 0.000 0.447 299 D N 6.006 126.407 120.400 0.000 0.000 2.374 299 D HA 0.302 4.942 4.640 -0.000 0.000 0.240 299 D C -0.127 176.180 176.300 0.011 0.000 1.229 299 D CA 0.276 54.269 54.000 -0.011 0.000 0.895 299 D CB 0.824 41.621 40.800 -0.005 0.000 1.046 299 D HN 0.610 nan 8.370 nan 0.000 0.498 300 I N 4.874 125.451 120.570 0.011 0.000 2.371 300 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 300 I C -1.796 174.337 176.117 0.026 0.000 1.028 300 I CA -1.758 59.561 61.300 0.032 0.000 1.345 300 I CB 1.203 39.230 38.000 0.045 0.000 1.407 300 I HN 0.015 nan 8.210 nan 0.000 0.501 301 P HA 0.282 nan 4.420 nan 0.000 0.274 301 P C -2.654 174.659 177.300 0.022 0.000 1.237 301 P CA -1.607 61.506 63.100 0.022 0.000 0.793 301 P CB 0.087 31.799 31.700 0.020 0.000 0.977 302 P HA 0.077 nan 4.420 nan 0.000 0.271 302 P C -1.306 176.002 177.300 0.013 0.000 1.233 302 P CA -0.688 62.421 63.100 0.015 0.000 0.789 302 P CB -0.666 31.040 31.700 0.011 0.000 0.951 303 P HA -0.049 nan 4.420 nan 0.000 0.235 303 P C 0.961 178.270 177.300 0.015 0.000 1.177 303 P CA 1.133 64.238 63.100 0.008 0.000 0.785 303 P CB -0.137 31.563 31.700 -0.000 0.000 0.885 304 T N -0.366 114.203 114.554 0.024 0.000 2.684 304 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 304 T C 1.321 176.048 174.700 0.044 0.000 1.036 304 T CA 1.661 63.783 62.100 0.037 0.000 1.148 304 T CB -0.684 68.216 68.868 0.053 0.000 0.863 304 T HN 0.254 nan 8.240 nan 0.000 0.436 305 G N 1.651 110.475 108.800 0.040 0.000 2.613 305 G HA2 0.554 4.514 3.960 -0.000 0.000 0.303 305 G HA3 0.554 4.514 3.960 -0.000 0.000 0.303 305 G C -2.810 172.107 174.900 0.029 0.000 1.312 305 G CA -1.455 43.669 45.100 0.039 0.000 1.036 305 G HN 0.070 nan 8.290 nan 0.000 0.513 306 P HA 0.302 nan 4.420 nan 0.000 0.280 306 P C -0.413 176.911 177.300 0.040 0.000 1.244 306 P CA 0.154 63.264 63.100 0.018 0.000 0.784 306 P CB 1.392 33.093 31.700 0.001 0.000 0.913 307 T N -0.553 114.026 114.554 0.040 0.000 2.749 307 T HA 0.427 4.777 4.350 -0.000 0.000 0.310 307 T C -1.210 173.552 174.700 0.104 0.000 1.496 307 T CA -0.775 61.395 62.100 0.117 0.000 1.006 307 T CB 0.297 69.249 68.868 0.139 0.000 1.457 307 T HN 0.197 nan 8.240 nan 0.000 0.497 308 W N 0.768 122.095 121.300 0.046 0.000 2.183 308 W HA 0.683 5.343 4.660 -0.000 0.000 0.348 308 W C 0.404 176.938 176.519 0.026 0.000 1.257 308 W CA -0.036 57.339 57.345 0.051 0.000 1.324 308 W CB 0.790 30.290 29.460 0.066 0.000 1.144 308 W HN 1.027 nan 8.180 nan 0.000 0.622 309 A N 2.563 125.549 122.820 0.277 0.000 2.353 309 A HA 0.698 5.018 4.320 -0.000 0.000 0.299 309 A C -1.499 176.144 177.584 0.098 0.000 1.089 309 A CA -0.779 51.350 52.037 0.154 0.000 0.736 309 A CB 0.529 19.609 19.000 0.133 0.000 1.195 309 A HN 0.610 nan 8.150 nan 0.000 0.447 310 L N 3.893 125.093 121.223 -0.038 0.000 2.287 310 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 310 L C 0.940 177.805 176.870 -0.008 0.000 1.055 310 L CA -0.300 54.433 54.840 -0.178 0.000 0.863 310 L CB 0.975 42.631 42.059 -0.671 0.000 1.245 310 L HN 0.870 nan 8.230 nan 0.000 0.432 311 G N 0.923 109.777 108.800 0.089 0.000 2.890 311 G HA2 0.489 4.449 3.960 -0.000 0.000 0.189 311 G HA3 0.489 4.449 3.960 -0.000 0.000 0.189 311 G C 1.002 175.991 174.900 0.149 0.000 1.342 311 G CA 0.229 45.390 45.100 0.103 0.000 1.026 311 G HN 0.548 nan 8.290 nan 0.000 0.579 312 A N -0.830 122.092 122.820 0.169 0.000 1.909 312 A HA -0.191 4.128 4.320 -0.000 0.000 0.221 312 A C 2.450 180.151 177.584 0.195 0.000 1.223 312 A CA 3.338 55.512 52.037 0.228 0.000 0.658 312 A CB -1.600 17.507 19.000 0.178 0.000 0.831 312 A HN 0.619 nan 8.150 nan 0.000 0.462 313 T N -1.275 113.406 114.554 0.211 0.000 2.653 313 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 313 T C 1.612 176.413 174.700 0.167 0.000 1.035 313 T CA 1.822 64.045 62.100 0.207 0.000 1.154 313 T CB -0.435 68.592 68.868 0.265 0.000 0.862 313 T HN 0.481 nan 8.240 nan 0.000 0.441 314 F N 1.223 121.189 119.950 0.026 0.000 2.128 314 F HA 0.088 4.615 4.527 -0.000 0.000 0.295 314 F C 2.063 177.873 175.800 0.015 0.000 1.100 314 F CA 0.868 58.852 58.000 -0.027 0.000 1.260 314 F CB -0.307 38.588 39.000 -0.176 0.000 1.009 314 F HN 0.058 nan 8.300 nan 0.000 0.476 315 I N -0.112 120.552 120.570 0.157 0.000 2.361 315 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 315 I C 2.467 178.565 176.117 -0.031 0.000 1.133 315 I CA 1.187 62.509 61.300 0.037 0.000 1.413 315 I CB -0.536 37.364 38.000 -0.167 0.000 1.073 315 I HN 0.095 nan 8.210 nan 0.000 0.424 316 R N 1.238 121.731 120.500 -0.012 0.000 2.096 316 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 316 R C 2.237 178.492 176.300 -0.076 0.000 1.127 316 R CA 1.567 57.659 56.100 -0.012 0.000 0.968 316 R CB -0.024 30.303 30.300 0.045 0.000 0.861 316 R HN 0.079 nan 8.270 nan 0.000 0.440 317 K N -0.875 119.394 120.400 -0.218 0.000 2.098 317 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 317 K C -0.510 175.662 176.600 -0.714 0.000 1.051 317 K CA 0.974 56.959 56.287 -0.502 0.000 0.957 317 K CB 0.354 32.436 32.500 -0.697 0.000 0.738 317 K HN 0.004 nan 8.250 nan 0.000 0.447 318 F N 0.908 120.727 119.950 -0.217 0.000 2.445 318 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 318 F C -0.633 175.268 175.800 0.167 0.000 1.125 318 F CA -1.441 56.524 58.000 -0.058 0.000 0.983 318 F CB 0.849 39.671 39.000 -0.297 0.000 1.198 318 F HN -0.127 nan 8.300 nan 0.000 0.436 319 Y N 3.106 123.589 120.300 0.304 0.000 2.717 319 Y HA 0.190 4.740 4.550 -0.000 0.000 0.330 319 Y C 0.140 176.224 175.900 0.307 0.000 1.217 319 Y CA 0.252 58.538 58.100 0.310 0.000 1.506 319 Y CB 0.363 39.025 38.460 0.336 0.000 1.268 319 Y HN 0.549 nan 8.280 nan 0.000 0.561 320 T N 7.224 121.805 114.554 0.044 0.000 2.856 320 T HA 0.277 4.627 4.350 -0.000 0.000 0.283 320 T C -1.119 173.346 174.700 -0.392 0.000 1.008 320 T CA -0.893 61.110 62.100 -0.161 0.000 0.997 320 T CB 1.238 69.941 68.868 -0.276 0.000 0.992 320 T HN 0.656 nan 8.240 nan 0.000 0.454 321 E N 2.360 122.128 120.200 -0.720 0.000 2.191 321 E HA 0.394 4.744 4.350 -0.000 0.000 0.263 321 E C -1.376 174.643 176.600 -0.968 0.000 0.881 321 E CA -0.708 55.259 56.400 -0.722 0.000 0.757 321 E CB 0.699 29.836 29.700 -0.938 0.000 1.147 321 E HN 0.425 nan 8.360 nan 0.000 0.414 322 F N 3.256 122.644 119.950 -0.936 0.000 2.375 322 F HA 0.180 4.707 4.527 -0.000 0.000 0.362 322 F C 0.481 175.834 175.800 -0.745 0.000 1.129 322 F CA -0.711 56.553 58.000 -1.226 0.000 1.154 322 F CB 0.795 38.360 39.000 -2.392 0.000 1.205 322 F HN 0.348 nan 8.300 nan 0.000 0.513 323 D N 3.777 124.096 120.400 -0.136 0.000 2.441 323 D HA 0.144 4.783 4.640 -0.000 0.000 0.221 323 D C 1.286 177.746 176.300 0.266 0.000 1.156 323 D CA -0.095 53.925 54.000 0.033 0.000 0.896 323 D CB 0.580 41.356 40.800 -0.040 0.000 1.028 323 D HN 0.303 nan 8.370 nan 0.000 0.509 324 R N 2.818 123.508 120.500 0.317 0.000 2.075 324 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 324 R C 1.805 178.240 176.300 0.226 0.000 1.126 324 R CA 0.737 57.050 56.100 0.354 0.000 0.963 324 R CB -0.358 30.201 30.300 0.431 0.000 0.858 324 R HN 0.354 nan 8.270 nan 0.000 0.435 325 R N 1.360 121.958 120.500 0.163 0.000 2.091 325 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 325 R C 0.819 177.150 176.300 0.052 0.000 1.136 325 R CA 2.137 58.293 56.100 0.092 0.000 0.959 325 R CB -0.491 29.842 30.300 0.056 0.000 0.856 325 R HN 0.326 nan 8.270 nan 0.000 0.437 326 N N -0.206 118.510 118.700 0.027 0.000 2.235 326 N HA 0.139 4.879 4.740 -0.000 0.000 0.209 326 N C -0.945 174.571 175.510 0.011 0.000 1.122 326 N CA 0.120 53.159 53.050 -0.017 0.000 0.845 326 N CB 0.187 38.610 38.487 -0.106 0.000 1.004 326 N HN 0.274 nan 8.380 nan 0.000 0.499 327 N N 1.963 120.709 118.700 0.077 0.000 2.669 327 N HA -0.242 4.498 4.740 -0.000 0.000 0.266 327 N C -0.917 174.640 175.510 0.079 0.000 1.024 327 N CA 0.510 53.607 53.050 0.078 0.000 0.766 327 N CB -0.569 37.908 38.487 -0.017 0.000 0.898 327 N HN 0.480 nan 8.380 nan 0.000 0.548 328 R N -0.191 120.400 120.500 0.151 0.000 2.734 328 R HA 0.697 5.037 4.340 -0.000 0.000 0.271 328 R C -1.692 174.680 176.300 0.120 0.000 1.021 328 R CA -0.822 55.342 56.100 0.106 0.000 0.893 328 R CB 1.307 31.615 30.300 0.014 0.000 1.244 328 R HN 0.083 nan 8.270 nan 0.000 0.464 329 I N 0.689 121.234 120.570 -0.041 0.000 2.498 329 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 329 I C -0.073 175.673 176.117 -0.619 0.000 1.032 329 I CA -0.988 60.044 61.300 -0.447 0.000 1.073 329 I CB 2.434 40.043 38.000 -0.652 0.000 1.251 329 I HN 0.864 nan 8.210 nan 0.000 0.426 330 G N 5.218 113.477 108.800 -0.902 0.000 2.416 330 G HA2 0.748 4.708 3.960 -0.000 0.000 0.329 330 G HA3 0.748 4.708 3.960 -0.000 0.000 0.329 330 G C -1.312 173.060 174.900 -0.879 0.000 1.173 330 G CA -0.297 44.118 45.100 -1.142 0.000 0.929 330 G HN 0.380 nan 8.290 nan 0.000 0.475 331 F N 0.381 120.248 119.950 -0.138 0.000 2.561 331 F HA 0.770 5.297 4.527 -0.000 0.000 0.321 331 F C 0.422 176.354 175.800 0.220 0.000 1.065 331 F CA -0.652 57.374 58.000 0.045 0.000 0.934 331 F CB 2.928 41.775 39.000 -0.257 0.000 1.215 331 F HN 0.719 nan 8.300 nan 0.000 0.471 332 A N 2.176 125.273 122.820 0.461 0.000 2.589 332 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 332 A C -1.851 175.964 177.584 0.386 0.000 1.062 332 A CA -0.703 51.446 52.037 0.186 0.000 0.686 332 A CB 1.532 20.202 19.000 -0.550 0.000 1.282 332 A HN 0.693 nan 8.150 nan 0.000 0.404 333 L N 2.292 123.702 121.223 0.310 0.000 2.584 333 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 333 L C 0.874 177.838 176.870 0.156 0.000 1.195 333 L CA 0.678 55.624 54.840 0.177 0.000 0.920 333 L CB 0.104 42.218 42.059 0.091 0.000 1.173 333 L HN 1.007 nan 8.230 nan 0.000 0.489 334 A N 7.409 130.312 122.820 0.139 0.000 2.386 334 A HA 0.590 4.910 4.320 -0.000 0.000 0.248 334 A C 0.319 178.008 177.584 0.175 0.000 1.082 334 A CA -0.265 51.935 52.037 0.271 0.000 0.789 334 A CB 0.524 19.729 19.000 0.342 0.000 1.025 334 A HN 0.928 nan 8.150 nan 0.000 0.490 335 R N 0.000 120.621 120.500 0.202 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.170 56.100 0.117 0.000 0.921 335 R CB 0.000 30.306 30.300 0.010 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535