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 1qex_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFIQEPKKLI DTGEIGNAST GDILFDGGNK INSDFNAIYN AFGDQRKMAV DATA SEQUENCE ANGTGADGQI IHATGYYQKH SITEYATPVK VGTRHDIDTS TVGVKVIIER DATA SEQUENCE GELGDCVEFI NSNGSISVTN PLTIQAIDSI KGVSGNLVVT SPYSKVTLRC DATA SEQUENCE ISSDNSTSVW NYSIESMFGQ KESPAEGTWN ISTSGSVDIP LFHRTEYNMA DATA SEQUENCE KLLVTCQSVD GRKIKTAEIN ILVDTVNSEV ISSEYAVMRV GNETEEDEIA DATA SEQUENCE NIAFSIKENY VTATISSSTV GMRAAVKVIA TQKIGVAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 F N 2.852 122.802 119.950 0.000 0.000 2.361 2 F HA 0.690 5.219 4.527 0.003 0.000 0.364 2 F C -1.237 174.563 175.800 0.000 0.000 1.117 2 F CA -0.568 57.432 58.000 0.000 0.000 1.071 2 F CB 0.575 39.575 39.000 0.000 0.000 1.188 2 F HN 0.357 nan 8.300 nan 0.000 0.464 3 I N 7.547 127.726 120.570 -0.651 0.000 2.307 3 I HA 0.151 4.322 4.170 0.003 0.000 0.287 3 I C -0.002 175.592 176.117 -0.871 0.000 1.054 3 I CA -0.686 60.280 61.300 -0.556 0.000 1.218 3 I CB 0.934 38.769 38.000 -0.276 0.000 1.398 3 I HN 0.630 nan 8.210 nan 0.000 0.475 4 Q N 5.824 125.103 119.800 -0.868 0.000 2.540 4 Q HA 0.211 4.553 4.340 0.003 0.000 0.256 4 Q C -0.736 175.113 176.000 -0.253 0.000 1.084 4 Q CA -0.122 55.348 55.803 -0.555 0.000 0.956 4 Q CB 1.086 29.784 28.738 -0.067 0.000 1.303 4 Q HN 0.510 nan 8.270 nan 0.000 0.509 5 E N 1.356 121.490 120.200 -0.111 0.000 2.202 5 E HA 0.364 4.716 4.350 0.003 0.000 0.272 5 E C -2.197 174.393 176.600 -0.017 0.000 0.951 5 E CA -2.175 54.190 56.400 -0.059 0.000 0.813 5 E CB 1.243 30.926 29.700 -0.028 0.000 1.151 5 E HN 0.563 nan 8.360 nan 0.000 0.398 6 P HA -0.097 nan 4.420 nan 0.000 0.271 6 P C -0.478 176.828 177.300 0.010 0.000 1.233 6 P CA -0.002 63.096 63.100 -0.003 0.000 0.795 6 P CB 0.434 32.130 31.700 -0.007 0.000 0.936 7 K N 1.637 122.045 120.400 0.012 0.000 2.489 7 K HA -0.007 4.315 4.320 0.003 0.000 0.278 7 K C -0.414 176.194 176.600 0.013 0.000 1.000 7 K CA 0.601 56.898 56.287 0.016 0.000 1.012 7 K CB 0.102 32.610 32.500 0.013 0.000 0.903 7 K HN 0.267 nan 8.250 nan 0.000 0.485 8 K N 4.700 125.110 120.400 0.016 0.000 2.324 8 K HA 0.436 4.757 4.320 0.003 0.000 0.253 8 K C -0.784 175.823 176.600 0.012 0.000 0.932 8 K CA -0.741 55.554 56.287 0.013 0.000 0.799 8 K CB 1.552 34.061 32.500 0.016 0.000 1.154 8 K HN 0.425 nan 8.250 nan 0.000 0.425 9 L N 3.185 124.413 121.223 0.009 0.000 2.341 9 L HA 0.533 4.874 4.340 0.003 0.000 0.267 9 L C -0.178 176.695 176.870 0.006 0.000 1.009 9 L CA -1.193 53.651 54.840 0.007 0.000 0.819 9 L CB 1.773 43.835 42.059 0.005 0.000 1.323 9 L HN 0.482 nan 8.230 nan 0.000 0.425 10 I N 1.591 122.165 120.570 0.005 0.000 2.517 10 I HA -0.029 4.143 4.170 0.003 0.000 0.285 10 I C 0.211 176.329 176.117 0.003 0.000 1.106 10 I CA 0.068 61.370 61.300 0.004 0.000 1.402 10 I CB 0.511 38.514 38.000 0.004 0.000 1.399 10 I HN 0.538 nan 8.210 nan 0.000 0.535 11 D N 5.750 126.151 120.400 0.002 0.000 2.545 11 D HA -0.031 4.611 4.640 0.003 0.000 0.227 11 D C 1.553 177.853 176.300 -0.000 0.000 1.150 11 D CA -0.107 53.894 54.000 0.001 0.000 1.046 11 D CB 0.447 41.248 40.800 0.001 0.000 1.098 11 D HN 0.655 nan 8.370 nan 0.000 0.502 12 T N -0.844 113.710 114.554 -0.001 0.000 3.025 12 T HA -0.069 4.282 4.350 0.003 0.000 0.270 12 T C 1.943 176.641 174.700 -0.003 0.000 1.126 12 T CA 0.613 62.712 62.100 -0.002 0.000 1.105 12 T CB -0.216 68.651 68.868 -0.002 0.000 0.884 12 T HN 0.263 nan 8.240 nan 0.000 0.522 13 G N 0.411 109.210 108.800 -0.003 0.000 2.653 13 G HA2 0.034 3.995 3.960 0.003 0.000 0.212 13 G HA3 0.034 3.995 3.960 0.003 0.000 0.212 13 G C 0.813 175.710 174.900 -0.005 0.000 1.138 13 G CA 0.271 45.369 45.100 -0.004 0.000 0.782 13 G HN 0.617 nan 8.290 nan 0.000 0.535 14 E N -1.571 118.627 120.200 -0.004 0.000 3.834 14 E HA 0.573 4.925 4.350 0.003 0.000 0.318 14 E C 1.200 177.797 176.600 -0.005 0.000 0.680 14 E CA -0.548 55.849 56.400 -0.004 0.000 1.860 14 E CB 0.822 30.521 29.700 -0.002 0.000 2.061 14 E HN 0.001 nan 8.360 nan 0.000 0.447 15 I N -0.813 119.755 120.570 -0.003 0.000 4.788 15 I HA -0.321 3.850 4.170 0.003 0.000 0.041 15 I C 1.312 177.427 176.117 -0.004 0.000 0.631 15 I CA 1.356 62.655 61.300 -0.002 0.000 0.589 15 I CB -1.143 36.855 38.000 -0.004 0.000 0.571 15 I HN 0.612 nan 8.210 nan 0.000 0.153 16 G N 2.848 111.643 108.800 -0.009 0.000 3.452 16 G HA2 0.284 4.246 3.960 0.003 0.000 0.258 16 G HA3 0.284 4.246 3.960 0.003 0.000 0.258 16 G C -0.029 174.863 174.900 -0.013 0.000 1.305 16 G CA 0.560 45.653 45.100 -0.013 0.000 1.514 16 G HN 0.775 nan 8.290 nan 0.000 0.593 17 N N -1.118 117.578 118.700 -0.007 0.000 2.696 17 N HA 0.452 5.193 4.740 0.003 0.000 0.246 17 N C 0.471 175.982 175.510 0.002 0.000 1.057 17 N CA -0.355 52.692 53.050 -0.005 0.000 0.867 17 N CB 1.537 40.021 38.487 -0.004 0.000 1.141 17 N HN 0.236 nan 8.380 nan 0.000 0.517 18 A N 0.678 123.501 122.820 0.005 0.000 2.800 18 A HA -0.183 4.139 4.320 0.003 0.000 0.292 18 A C 0.475 178.067 177.584 0.014 0.000 1.474 18 A CA 0.936 52.981 52.037 0.013 0.000 0.744 18 A CB -2.332 16.675 19.000 0.012 0.000 1.044 18 A HN 1.035 nan 8.150 nan 0.000 0.489 19 S N -2.028 113.681 115.700 0.015 0.000 2.837 19 S HA 0.727 5.199 4.470 0.003 0.000 0.314 19 S C 1.176 175.790 174.600 0.023 0.000 1.098 19 S CA 0.378 58.587 58.200 0.015 0.000 0.903 19 S CB 0.745 63.951 63.200 0.010 0.000 1.310 19 S HN 0.897 nan 8.310 nan 0.000 0.581 20 T N 1.028 115.594 114.554 0.021 0.000 2.751 20 T HA -0.078 4.274 4.350 0.003 0.000 0.268 20 T C 1.769 176.491 174.700 0.037 0.000 1.045 20 T CA 2.130 64.246 62.100 0.027 0.000 1.142 20 T CB -1.236 67.645 68.868 0.021 0.000 0.851 20 T HN 0.825 nan 8.240 nan 0.000 0.474 21 G N 1.110 109.928 108.800 0.030 0.000 2.394 21 G HA2 -0.144 3.818 3.960 0.003 0.000 0.214 21 G HA3 -0.144 3.818 3.960 0.003 0.000 0.214 21 G C 1.199 176.135 174.900 0.061 0.000 1.176 21 G CA 0.896 46.016 45.100 0.033 0.000 0.786 21 G HN 0.439 nan 8.290 nan 0.000 0.533 22 D N 0.653 121.082 120.400 0.048 0.000 2.149 22 D HA -0.082 4.560 4.640 0.003 0.000 0.201 22 D C 2.407 178.774 176.300 0.112 0.000 0.972 22 D CA 1.046 55.092 54.000 0.077 0.000 0.835 22 D CB -0.188 40.637 40.800 0.043 0.000 0.966 22 D HN 0.497 nan 8.370 nan 0.000 0.476 23 I N -1.555 119.060 120.570 0.074 0.000 2.676 23 I HA -0.059 4.113 4.170 0.003 0.000 0.259 23 I C 1.606 177.763 176.117 0.066 0.000 1.194 23 I CA 1.212 62.549 61.300 0.061 0.000 1.473 23 I CB -0.443 37.580 38.000 0.038 0.000 1.096 23 I HN -0.042 nan 8.210 nan 0.000 0.443 24 L N -1.077 120.198 121.223 0.087 0.000 2.270 24 L HA 0.063 4.405 4.340 0.003 0.000 0.210 24 L C 2.295 179.230 176.870 0.107 0.000 1.104 24 L CA 0.852 55.740 54.840 0.080 0.000 0.804 24 L CB -0.458 41.648 42.059 0.079 0.000 0.937 24 L HN 0.310 nan 8.230 nan 0.000 0.450 25 F N 0.957 120.910 119.950 0.003 0.000 2.270 25 F HA -0.088 4.440 4.527 0.003 0.000 0.295 25 F C 1.933 177.734 175.800 0.001 0.000 1.087 25 F CA 1.189 59.190 58.000 0.003 0.000 1.365 25 F CB 0.134 39.135 39.000 0.002 0.000 1.056 25 F HN 0.036 nan 8.300 nan 0.000 0.506 26 D N -0.251 120.228 120.400 0.131 0.000 2.289 26 D HA 0.035 4.677 4.640 0.003 0.000 0.207 26 D C 2.293 178.570 176.300 -0.039 0.000 0.966 26 D CA 1.124 55.146 54.000 0.036 0.000 0.868 26 D CB -0.484 40.373 40.800 0.094 0.000 0.943 26 D HN 0.433 nan 8.370 nan 0.000 0.514 27 G N 0.284 109.069 108.800 -0.025 0.000 2.437 27 G HA2 -0.010 3.951 3.960 0.003 0.000 0.212 27 G HA3 -0.010 3.951 3.960 0.003 0.000 0.212 27 G C 1.633 176.492 174.900 -0.068 0.000 1.174 27 G CA 0.625 45.703 45.100 -0.036 0.000 0.811 27 G HN 0.336 nan 8.290 nan 0.000 0.537 28 G N 1.450 110.203 108.800 -0.078 0.000 2.545 28 G HA2 -0.304 3.658 3.960 0.003 0.000 0.217 28 G HA3 -0.304 3.658 3.960 0.003 0.000 0.217 28 G C 1.664 176.480 174.900 -0.139 0.000 1.218 28 G CA 1.363 46.409 45.100 -0.089 0.000 0.787 28 G HN 0.435 nan 8.290 nan 0.000 0.571 29 N N 0.538 119.083 118.700 -0.259 0.000 2.184 29 N HA -0.099 4.642 4.740 0.003 0.000 0.190 29 N C 2.092 177.511 175.510 -0.151 0.000 1.011 29 N CA 1.343 54.240 53.050 -0.254 0.000 0.867 29 N CB -0.126 38.124 38.487 -0.395 0.000 0.993 29 N HN 0.390 nan 8.380 nan 0.000 0.433 30 K N 0.134 120.455 120.400 -0.131 0.000 2.057 30 K HA 0.026 4.348 4.320 0.003 0.000 0.206 30 K C 1.821 178.349 176.600 -0.119 0.000 1.050 30 K CA 0.818 57.042 56.287 -0.104 0.000 0.935 30 K CB -0.091 32.356 32.500 -0.087 0.000 0.715 30 K HN 0.230 nan 8.250 nan 0.000 0.439 31 I N 1.419 121.921 120.570 -0.113 0.000 2.439 31 I HA -0.222 3.950 4.170 0.003 0.000 0.251 31 I C 1.120 177.202 176.117 -0.059 0.000 1.139 31 I CA 1.021 62.231 61.300 -0.150 0.000 1.438 31 I CB -0.211 37.756 38.000 -0.055 0.000 1.085 31 I HN 0.159 nan 8.210 nan 0.000 0.427 32 N N -0.339 118.358 118.700 -0.004 0.000 2.416 32 N HA -0.102 4.639 4.740 0.003 0.000 0.177 32 N C 1.881 177.406 175.510 0.025 0.000 1.036 32 N CA 0.676 53.757 53.050 0.051 0.000 0.901 32 N CB 0.002 38.487 38.487 -0.005 0.000 0.976 32 N HN 0.087 nan 8.380 nan 0.000 0.444 33 S N 0.292 115.974 115.700 -0.030 0.000 2.362 33 S HA -0.068 4.403 4.470 0.003 0.000 0.221 33 S C 1.171 175.759 174.600 -0.018 0.000 1.032 33 S CA 0.997 59.180 58.200 -0.029 0.000 0.973 33 S CB -0.194 62.974 63.200 -0.053 0.000 0.849 33 S HN 0.152 nan 8.310 nan 0.000 0.465 34 D N 0.820 121.176 120.400 -0.074 0.000 2.078 34 D HA -0.049 4.592 4.640 0.003 0.000 0.193 34 D C 1.679 177.988 176.300 0.016 0.000 0.990 34 D CA 1.100 55.042 54.000 -0.096 0.000 0.827 34 D CB -0.629 40.026 40.800 -0.241 0.000 0.975 34 D HN 0.363 nan 8.370 nan 0.000 0.451 35 F N 1.283 121.274 119.950 0.068 0.000 2.091 35 F HA -0.169 4.359 4.527 0.003 0.000 0.299 35 F C 2.194 178.104 175.800 0.183 0.000 1.103 35 F CA 0.960 59.054 58.000 0.157 0.000 1.228 35 F CB -1.089 37.974 39.000 0.104 0.000 0.984 35 F HN -0.059 nan 8.300 nan 0.000 0.477 36 N N -0.062 118.794 118.700 0.261 0.000 2.149 36 N HA -0.163 4.579 4.740 0.003 0.000 0.188 36 N C 1.920 177.510 175.510 0.132 0.000 1.019 36 N CA 1.407 54.548 53.050 0.152 0.000 0.857 36 N CB -0.564 37.962 38.487 0.064 0.000 0.997 36 N HN 0.266 nan 8.380 nan 0.000 0.426 37 A N 0.267 123.145 122.820 0.097 0.000 1.930 37 A HA -0.030 4.291 4.320 0.003 0.000 0.217 37 A C 2.165 179.761 177.584 0.021 0.000 1.175 37 A CA 0.887 52.944 52.037 0.033 0.000 0.627 37 A CB -0.478 18.524 19.000 0.004 0.000 0.815 37 A HN 0.235 nan 8.150 nan 0.000 0.443 38 I N -2.389 118.255 120.570 0.123 0.000 2.277 38 I HA -0.190 3.981 4.170 0.003 0.000 0.243 38 I C 2.267 178.448 176.117 0.106 0.000 1.094 38 I CA 1.151 62.521 61.300 0.116 0.000 1.393 38 I CB -0.413 37.746 38.000 0.264 0.000 1.078 38 I HN 0.330 nan 8.210 nan 0.000 0.417 39 Y N 1.202 121.569 120.300 0.111 0.000 2.293 39 Y HA -0.180 4.371 4.550 0.003 0.000 0.291 39 Y C 2.134 178.040 175.900 0.010 0.000 1.137 39 Y CA 1.450 59.604 58.100 0.089 0.000 1.202 39 Y CB -0.589 37.904 38.460 0.055 0.000 0.990 39 Y HN 0.224 nan 8.280 nan 0.000 0.537 40 N N -0.961 117.799 118.700 0.100 0.000 2.463 40 N HA 0.022 4.764 4.740 0.003 0.000 0.181 40 N C 1.618 177.066 175.510 -0.103 0.000 1.078 40 N CA 0.733 53.783 53.050 0.001 0.000 0.902 40 N CB -0.019 38.472 38.487 0.007 0.000 0.970 40 N HN 0.286 nan 8.380 nan 0.000 0.451 41 A N -0.710 121.968 122.820 -0.237 0.000 2.030 41 A HA 0.178 4.499 4.320 0.003 0.000 0.215 41 A C 0.489 177.733 177.584 -0.566 0.000 1.164 41 A CA 0.618 52.355 52.037 -0.499 0.000 0.697 41 A CB -0.006 18.516 19.000 -0.797 0.000 0.827 41 A HN 0.197 nan 8.150 nan 0.000 0.457 42 F N -0.783 119.151 119.950 -0.025 0.000 2.735 42 F HA 0.491 5.019 4.527 0.003 0.000 0.308 42 F C 0.896 176.705 175.800 0.016 0.000 1.112 42 F CA -0.386 57.614 58.000 -0.001 0.000 1.235 42 F CB 0.554 39.539 39.000 -0.026 0.000 1.027 42 F HN 0.197 nan 8.300 nan 0.000 0.528 43 G N -1.011 107.790 108.800 0.001 0.000 2.695 43 G HA2 0.280 4.241 3.960 0.003 0.000 0.290 43 G HA3 0.280 4.241 3.960 0.003 0.000 0.290 43 G C -1.806 172.711 174.900 -0.639 0.000 1.410 43 G CA -0.640 44.319 45.100 -0.236 0.000 0.844 43 G HN -0.185 nan 8.290 nan 0.000 0.478 44 D N 0.026 119.898 120.400 -0.879 0.000 2.382 44 D HA 0.063 4.705 4.640 0.003 0.000 0.259 44 D C 1.382 177.553 176.300 -0.215 0.000 1.224 44 D CA 0.219 53.816 54.000 -0.672 0.000 0.894 44 D CB 1.284 41.840 40.800 -0.407 0.000 1.127 44 D HN 0.409 nan 8.370 nan 0.000 0.487 45 Q N 2.891 122.629 119.800 -0.102 0.000 2.297 45 Q HA -0.070 4.272 4.340 0.003 0.000 0.204 45 Q C 1.701 177.708 176.000 0.013 0.000 0.962 45 Q CA 0.613 56.410 55.803 -0.009 0.000 0.879 45 Q CB 0.303 29.081 28.738 0.067 0.000 0.947 45 Q HN 0.445 nan 8.270 nan 0.000 0.462 46 R N 0.723 121.233 120.500 0.016 0.000 2.200 46 R HA -0.117 4.225 4.340 0.003 0.000 0.234 46 R C 1.702 178.010 176.300 0.014 0.000 1.127 46 R CA 0.966 57.083 56.100 0.029 0.000 0.989 46 R CB -0.036 30.288 30.300 0.040 0.000 0.869 46 R HN 0.141 nan 8.270 nan 0.000 0.459 47 K N -0.156 120.243 120.400 -0.002 0.000 2.439 47 K HA 0.034 4.356 4.320 0.003 0.000 0.197 47 K C 1.598 178.195 176.600 -0.006 0.000 1.041 47 K CA 0.485 56.770 56.287 -0.004 0.000 0.970 47 K CB 0.133 32.627 32.500 -0.011 0.000 0.773 47 K HN 0.068 nan 8.250 nan 0.000 0.479 48 M N 0.222 119.820 119.600 -0.003 0.000 2.446 48 M HA -0.082 4.400 4.480 0.003 0.000 0.263 48 M C 1.948 178.245 176.300 -0.005 0.000 1.066 48 M CA 0.936 56.232 55.300 -0.006 0.000 1.087 48 M CB -0.800 31.800 32.600 -0.001 0.000 1.406 48 M HN 0.099 nan 8.290 nan 0.000 0.459 49 A N -0.668 122.153 122.820 0.001 0.000 2.206 49 A HA 0.177 4.498 4.320 0.003 0.000 0.211 49 A C 1.779 179.363 177.584 -0.001 0.000 1.158 49 A CA 0.377 52.415 52.037 0.001 0.000 0.761 49 A CB -0.219 18.785 19.000 0.007 0.000 0.801 49 A HN 0.248 nan 8.150 nan 0.000 0.473 50 V N -1.266 118.645 119.914 -0.004 0.000 6.828 50 V HA 0.365 4.487 4.120 0.003 0.000 0.202 50 V C 1.793 177.880 176.094 -0.012 0.000 1.630 50 V CA 0.280 62.576 62.300 -0.006 0.000 0.797 50 V CB -0.391 31.428 31.823 -0.007 0.000 1.738 50 V HN 0.277 nan 8.190 nan 0.000 0.341 51 A N 1.158 123.968 122.820 -0.018 0.000 2.728 51 A HA 0.180 4.502 4.320 0.003 0.000 0.258 51 A C 0.634 178.198 177.584 -0.033 0.000 1.454 51 A CA 0.032 52.055 52.037 -0.023 0.000 1.146 51 A CB -1.584 17.400 19.000 -0.027 0.000 0.985 51 A HN 0.782 nan 8.150 nan 0.000 0.603 52 N N -0.711 117.972 118.700 -0.027 0.000 2.754 52 N HA -0.208 4.534 4.740 0.003 0.000 0.248 52 N C 0.812 176.293 175.510 -0.049 0.000 1.093 52 N CA 1.371 54.402 53.050 -0.032 0.000 0.699 52 N CB -1.551 36.916 38.487 -0.034 0.000 1.016 52 N HN 1.570 nan 8.380 nan 0.000 0.552 53 G N -1.436 107.338 108.800 -0.044 0.000 2.147 53 G HA2 -0.329 3.633 3.960 0.003 0.000 0.244 53 G HA3 -0.329 3.633 3.960 0.003 0.000 0.244 53 G C 0.361 175.208 174.900 -0.088 0.000 1.005 53 G CA 1.341 46.408 45.100 -0.055 0.000 0.713 53 G HN 1.085 nan 8.290 nan 0.000 0.515 54 T N -2.930 111.578 114.554 -0.077 0.000 2.841 54 T HA 1.016 5.368 4.350 0.003 0.000 0.276 54 T C 0.929 175.596 174.700 -0.055 0.000 1.003 54 T CA 0.361 62.408 62.100 -0.088 0.000 0.995 54 T CB 2.345 71.158 68.868 -0.091 0.000 1.260 54 T HN 2.291 nan 8.240 nan 0.000 0.581 55 G N -0.481 108.288 108.800 -0.052 0.000 2.610 55 G HA2 0.334 4.296 3.960 0.003 0.000 0.304 55 G HA3 0.334 4.296 3.960 0.003 0.000 0.304 55 G C 0.743 175.626 174.900 -0.027 0.000 1.309 55 G CA 0.041 45.121 45.100 -0.034 0.000 0.906 55 G HN 1.500 nan 8.290 nan 0.000 0.521 56 A N -1.141 121.669 122.820 -0.017 0.000 1.873 56 A HA 0.136 4.458 4.320 0.003 0.000 0.215 56 A C 1.698 179.278 177.584 -0.006 0.000 1.186 56 A CA 2.449 54.479 52.037 -0.012 0.000 0.616 56 A CB -0.274 18.722 19.000 -0.007 0.000 0.823 56 A HN 0.870 nan 8.150 nan 0.000 0.442 57 D N 0.101 120.500 120.400 -0.003 0.000 2.690 57 D HA 0.271 4.912 4.640 0.003 0.000 0.236 57 D C 0.794 177.096 176.300 0.003 0.000 1.218 57 D CA 0.410 54.413 54.000 0.006 0.000 0.829 57 D CB -0.474 40.332 40.800 0.011 0.000 1.009 57 D HN 0.331 nan 8.370 nan 0.000 0.482 58 G N -0.113 108.683 108.800 -0.007 0.000 2.516 58 G HA2 0.128 4.090 3.960 0.003 0.000 0.276 58 G HA3 0.128 4.090 3.960 0.003 0.000 0.276 58 G C 0.103 175.007 174.900 0.008 0.000 1.390 58 G CA -0.410 44.680 45.100 -0.017 0.000 1.050 58 G HN 0.238 nan 8.290 nan 0.000 0.519 59 Q N -0.706 119.099 119.800 0.010 0.000 2.299 59 Q HA 0.483 4.825 4.340 0.003 0.000 0.246 59 Q C 0.062 176.195 176.000 0.221 0.000 0.935 59 Q CA 0.044 55.906 55.803 0.100 0.000 0.887 59 Q CB 1.620 30.432 28.738 0.124 0.000 1.223 59 Q HN 0.542 nan 8.270 nan 0.000 0.439 60 I N -2.046 118.664 120.570 0.234 0.000 3.042 60 I HA 0.494 4.666 4.170 0.003 0.000 0.310 60 I C -0.871 175.290 176.117 0.072 0.000 1.117 60 I CA -1.379 60.023 61.300 0.170 0.000 1.003 60 I CB 1.611 39.592 38.000 -0.033 0.000 1.228 60 I HN 0.363 nan 8.210 nan 0.000 0.443 61 I N 3.411 123.913 120.570 -0.113 0.000 2.322 61 I HA 0.229 4.400 4.170 0.003 0.000 0.292 61 I C -0.381 175.693 176.117 -0.071 0.000 1.060 61 I CA -0.061 61.157 61.300 -0.136 0.000 1.309 61 I CB -0.428 37.390 38.000 -0.304 0.000 1.415 61 I HN 0.554 nan 8.210 nan 0.000 0.492 62 H N 4.742 123.817 119.070 0.008 0.000 2.800 62 H HA 0.313 4.871 4.556 0.003 0.000 0.291 62 H C 1.183 176.484 175.328 -0.046 0.000 1.076 62 H CA -0.108 55.967 56.048 0.046 0.000 1.452 62 H CB 1.260 31.140 29.762 0.196 0.000 1.461 62 H HN 0.714 nan 8.280 nan 0.000 0.488 63 A N 2.730 125.552 122.820 0.004 0.000 1.972 63 A HA -0.189 4.133 4.320 0.003 0.000 0.219 63 A C 2.226 179.802 177.584 -0.013 0.000 1.169 63 A CA 1.827 53.822 52.037 -0.069 0.000 0.635 63 A CB -0.796 18.171 19.000 -0.054 0.000 0.810 63 A HN 0.789 nan 8.150 nan 0.000 0.446 64 T N -3.411 111.196 114.554 0.088 0.000 3.118 64 T HA 0.407 4.759 4.350 0.003 0.000 0.260 64 T C 1.163 175.954 174.700 0.152 0.000 1.139 64 T CA 1.050 63.220 62.100 0.117 0.000 1.085 64 T CB -0.728 68.232 68.868 0.154 0.000 0.934 64 T HN 1.951 nan 8.240 nan 0.000 0.518 65 G N 0.304 109.210 108.800 0.176 0.000 2.760 65 G HA2 -0.017 3.945 3.960 0.003 0.000 0.246 65 G HA3 -0.017 3.945 3.960 0.003 0.000 0.246 65 G C -1.027 174.022 174.900 0.249 0.000 1.359 65 G CA -0.407 44.839 45.100 0.244 0.000 0.861 65 G HN 0.671 nan 8.290 nan 0.000 0.541 66 Y N -1.203 119.083 120.300 -0.023 0.000 2.562 66 Y HA 0.662 5.214 4.550 0.003 0.000 0.345 66 Y C -1.034 174.723 175.900 -0.238 0.000 1.045 66 Y CA -1.142 56.891 58.100 -0.112 0.000 1.028 66 Y CB 1.918 40.234 38.460 -0.240 0.000 1.297 66 Y HN 0.674 nan 8.280 nan 0.000 0.463 67 Y N 3.681 123.668 120.300 -0.522 0.000 2.388 67 Y HA 0.325 4.877 4.550 0.003 0.000 0.328 67 Y C -0.367 175.386 175.900 -0.245 0.000 0.963 67 Y CA -1.154 56.759 58.100 -0.312 0.000 1.240 67 Y CB 1.093 39.386 38.460 -0.277 0.000 1.118 67 Y HN 0.407 nan 8.280 nan 0.000 0.484 68 Q N 3.039 122.821 119.800 -0.030 0.000 2.349 68 Q HA 0.074 4.415 4.340 0.003 0.000 0.287 68 Q C -0.510 175.349 176.000 -0.235 0.000 1.044 68 Q CA 0.288 56.021 55.803 -0.116 0.000 0.918 68 Q CB 0.645 29.169 28.738 -0.356 0.000 1.242 68 Q HN 0.601 nan 8.270 nan 0.000 0.405 69 K N 3.472 123.749 120.400 -0.204 0.000 2.404 69 K HA 0.312 4.634 4.320 0.003 0.000 0.257 69 K C -0.399 176.107 176.600 -0.157 0.000 1.026 69 K CA -0.464 55.766 56.287 -0.095 0.000 0.951 69 K CB 0.817 33.335 32.500 0.030 0.000 1.203 69 K HN 0.443 nan 8.250 nan 0.000 0.446 70 H N 0.031 119.145 119.070 0.073 0.000 2.570 70 H HA 0.306 4.864 4.556 0.003 0.000 0.342 70 H C 0.492 175.760 175.328 -0.099 0.000 1.245 70 H CA -0.811 55.151 56.048 -0.144 0.000 1.318 70 H CB 1.641 31.059 29.762 -0.574 0.000 1.694 70 H HN 0.588 nan 8.280 nan 0.000 0.592 71 S N -0.613 115.082 115.700 -0.009 0.000 2.690 71 S HA 0.319 4.791 4.470 0.003 0.000 0.291 71 S C 1.532 176.159 174.600 0.046 0.000 1.138 71 S CA -0.772 57.448 58.200 0.033 0.000 1.013 71 S CB 0.802 64.013 63.200 0.018 0.000 1.053 71 S HN 0.542 nan 8.310 nan 0.000 0.539 72 I N 1.365 122.002 120.570 0.111 0.000 2.118 72 I HA -0.262 3.909 4.170 0.003 0.000 0.241 72 I C 2.997 179.168 176.117 0.090 0.000 1.070 72 I CA 1.989 63.374 61.300 0.141 0.000 1.327 72 I CB -1.144 36.909 38.000 0.087 0.000 1.034 72 I HN 0.964 nan 8.210 nan 0.000 0.405 73 T N -1.283 113.291 114.554 0.034 0.000 2.720 73 T HA -0.224 4.128 4.350 0.003 0.000 0.268 73 T C 1.599 176.287 174.700 -0.021 0.000 1.037 73 T CA 1.588 63.694 62.100 0.009 0.000 1.144 73 T CB -0.645 68.222 68.868 -0.003 0.000 0.864 73 T HN 0.461 nan 8.240 nan 0.000 0.444 74 E N 0.421 120.571 120.200 -0.083 0.000 2.110 74 E HA -0.103 4.249 4.350 0.003 0.000 0.193 74 E C 1.521 178.019 176.600 -0.170 0.000 0.988 74 E CA 1.048 57.337 56.400 -0.185 0.000 0.804 74 E CB -0.296 29.207 29.700 -0.328 0.000 0.745 74 E HN 0.603 nan 8.360 nan 0.000 0.458 75 Y N 0.182 120.469 120.300 -0.022 0.000 2.553 75 Y HA 0.121 4.673 4.550 0.003 0.000 0.303 75 Y C 1.893 177.772 175.900 -0.034 0.000 1.194 75 Y CA 0.044 58.124 58.100 -0.033 0.000 1.305 75 Y CB -0.350 38.099 38.460 -0.019 0.000 1.045 75 Y HN 0.039 nan 8.280 nan 0.000 0.514 76 A N -0.791 122.084 122.820 0.091 0.000 2.066 76 A HA -0.047 4.275 4.320 0.003 0.000 0.218 76 A C 1.462 179.066 177.584 0.033 0.000 1.157 76 A CA 1.366 53.433 52.037 0.050 0.000 0.670 76 A CB -0.409 18.606 19.000 0.024 0.000 0.804 76 A HN 0.269 nan 8.150 nan 0.000 0.453 77 T N -0.517 114.054 114.554 0.029 0.000 2.829 77 T HA 0.549 4.900 4.350 0.003 0.000 0.280 77 T C -3.123 171.597 174.700 0.033 0.000 0.999 77 T CA -2.280 59.831 62.100 0.018 0.000 0.983 77 T CB 1.158 70.025 68.868 -0.002 0.000 0.968 77 T HN -0.044 nan 8.240 nan 0.000 0.446 78 P HA 0.045 nan 4.420 nan 0.000 0.263 78 P C -0.613 176.716 177.300 0.047 0.000 1.162 78 P CA -0.134 62.985 63.100 0.032 0.000 0.758 78 P CB 0.296 32.013 31.700 0.027 0.000 0.773 79 V N 4.597 124.551 119.914 0.066 0.000 2.785 79 V HA 0.153 4.274 4.120 0.003 0.000 0.300 79 V C 0.851 177.002 176.094 0.095 0.000 1.062 79 V CA -0.412 61.949 62.300 0.101 0.000 1.029 79 V CB 1.001 32.922 31.823 0.163 0.000 1.024 79 V HN 0.419 nan 8.190 nan 0.000 0.477 80 K N 2.225 122.681 120.400 0.092 0.000 2.237 80 K HA 0.305 4.627 4.320 0.003 0.000 0.270 80 K C -0.228 176.432 176.600 0.100 0.000 1.015 80 K CA -0.193 56.142 56.287 0.080 0.000 0.949 80 K CB 1.551 34.077 32.500 0.044 0.000 0.976 80 K HN 0.619 nan 8.250 nan 0.000 0.472 81 V N -0.959 119.028 119.914 0.122 0.000 2.843 81 V HA 0.374 4.496 4.120 0.003 0.000 0.305 81 V C 1.171 177.312 176.094 0.078 0.000 1.065 81 V CA 0.519 62.913 62.300 0.157 0.000 1.116 81 V CB 0.325 32.269 31.823 0.201 0.000 0.968 81 V HN 1.008 nan 8.190 nan 0.000 0.487 82 G N 2.269 111.108 108.800 0.066 0.000 2.175 82 G HA2 -0.206 3.756 3.960 0.003 0.000 0.244 82 G HA3 -0.206 3.756 3.960 0.003 0.000 0.244 82 G C 0.353 175.200 174.900 -0.088 0.000 0.982 82 G CA 0.542 45.638 45.100 -0.006 0.000 0.641 82 G HN 1.846 nan 8.290 nan 0.000 0.527 83 T N -1.571 112.925 114.554 -0.097 0.000 2.874 83 T HA 0.726 5.078 4.350 0.003 0.000 0.281 83 T C 0.144 174.570 174.700 -0.457 0.000 0.994 83 T CA -0.352 61.605 62.100 -0.239 0.000 1.015 83 T CB 2.059 70.832 68.868 -0.158 0.000 1.028 83 T HN 0.446 nan 8.240 nan 0.000 0.523 84 R N 0.849 120.955 120.500 -0.657 0.000 2.621 84 R HA 0.446 4.787 4.340 0.003 0.000 0.292 84 R C -0.786 175.053 176.300 -0.768 0.000 0.969 84 R CA -0.872 54.808 56.100 -0.700 0.000 0.887 84 R CB 1.361 31.162 30.300 -0.831 0.000 1.180 84 R HN 0.744 nan 8.270 nan 0.000 0.450 85 H N 0.810 119.842 119.070 -0.063 0.000 2.679 85 H HA 0.169 4.726 4.556 0.003 0.000 0.360 85 H C -1.146 174.302 175.328 0.198 0.000 1.105 85 H CA -0.764 55.328 56.048 0.073 0.000 1.196 85 H CB 2.482 32.287 29.762 0.072 0.000 1.636 85 H HN 0.443 nan 8.280 nan 0.000 0.531 86 D N 3.683 124.225 120.400 0.236 0.000 2.454 86 D HA 0.139 4.781 4.640 0.003 0.000 0.225 86 D C 0.073 176.467 176.300 0.157 0.000 1.081 86 D CA -0.445 53.631 54.000 0.126 0.000 0.864 86 D CB 0.481 41.294 40.800 0.022 0.000 1.040 86 D HN 0.302 nan 8.370 nan 0.000 0.517 87 I N 2.389 123.055 120.570 0.161 0.000 2.634 87 I HA 0.135 4.307 4.170 0.003 0.000 0.284 87 I C 0.516 176.670 176.117 0.062 0.000 1.124 87 I CA 0.058 61.433 61.300 0.125 0.000 1.417 87 I CB 0.951 38.994 38.000 0.071 0.000 1.396 87 I HN 0.378 nan 8.210 nan 0.000 0.571 88 D N 3.717 124.158 120.400 0.068 0.000 2.473 88 D HA 0.231 4.873 4.640 0.003 0.000 0.253 88 D C 0.206 176.519 176.300 0.021 0.000 1.233 88 D CA -0.385 53.637 54.000 0.036 0.000 0.908 88 D CB 1.057 41.891 40.800 0.057 0.000 1.170 88 D HN 0.615 nan 8.370 nan 0.000 0.558 89 T N -0.100 114.444 114.554 -0.015 0.000 3.266 89 T HA 0.130 4.481 4.350 0.003 0.000 0.278 89 T C 1.402 176.086 174.700 -0.026 0.000 1.010 89 T CA 0.277 62.363 62.100 -0.024 0.000 0.909 89 T CB -0.186 68.652 68.868 -0.051 0.000 1.122 89 T HN 0.157 nan 8.240 nan 0.000 0.536 90 S N 1.908 117.597 115.700 -0.018 0.000 2.382 90 S HA -0.190 4.282 4.470 0.003 0.000 0.228 90 S C 2.135 176.729 174.600 -0.011 0.000 1.027 90 S CA 1.730 59.919 58.200 -0.018 0.000 0.991 90 S CB -1.324 61.870 63.200 -0.010 0.000 0.823 90 S HN 0.745 nan 8.310 nan 0.000 0.469 91 T N -1.479 113.073 114.554 -0.002 0.000 3.035 91 T HA 0.422 4.774 4.350 0.003 0.000 0.259 91 T C 0.503 175.201 174.700 -0.004 0.000 1.078 91 T CA 0.420 62.520 62.100 0.000 0.000 1.132 91 T CB -0.072 68.801 68.868 0.009 0.000 0.900 91 T HN 0.556 nan 8.240 nan 0.000 0.480 92 V N -0.470 119.440 119.914 -0.006 0.000 3.234 92 V HA 0.611 4.733 4.120 0.003 0.000 0.280 92 V C -0.300 175.782 176.094 -0.020 0.000 1.580 92 V CA -0.602 61.691 62.300 -0.012 0.000 1.032 92 V CB 1.403 33.223 31.823 -0.006 0.000 1.203 92 V HN 0.576 nan 8.190 nan 0.000 0.459 93 G N 2.016 110.797 108.800 -0.033 0.000 2.554 93 G HA2 0.526 4.488 3.960 0.003 0.000 0.238 93 G HA3 0.526 4.488 3.960 0.003 0.000 0.238 93 G C -0.284 174.587 174.900 -0.048 0.000 1.259 93 G CA 0.405 45.474 45.100 -0.051 0.000 0.843 93 G HN 1.746 nan 8.290 nan 0.000 0.582 94 V N -0.891 118.979 119.914 -0.073 0.000 2.604 94 V HA 0.730 4.851 4.120 0.003 0.000 0.305 94 V C -0.436 175.569 176.094 -0.149 0.000 1.043 94 V CA -1.577 60.676 62.300 -0.078 0.000 0.888 94 V CB 1.998 33.787 31.823 -0.056 0.000 0.995 94 V HN 0.561 nan 8.190 nan 0.000 0.429 95 K N 3.190 123.511 120.400 -0.132 0.000 2.265 95 K HA 0.676 4.998 4.320 0.003 0.000 0.267 95 K C -1.380 175.090 176.600 -0.217 0.000 0.994 95 K CA -0.415 55.775 56.287 -0.163 0.000 0.860 95 K CB 1.659 34.099 32.500 -0.099 0.000 1.099 95 K HN 0.755 nan 8.250 nan 0.000 0.448 96 V N 6.244 125.983 119.914 -0.292 0.000 2.495 96 V HA 0.519 4.640 4.120 0.003 0.000 0.298 96 V C 0.097 176.085 176.094 -0.177 0.000 1.031 96 V CA -0.881 61.229 62.300 -0.317 0.000 0.871 96 V CB 1.748 33.306 31.823 -0.441 0.000 0.988 96 V HN 0.594 nan 8.190 nan 0.000 0.432 97 I N 5.165 125.677 120.570 -0.096 0.000 2.474 97 I HA 0.537 4.709 4.170 0.003 0.000 0.294 97 I C -0.654 175.428 176.117 -0.058 0.000 1.005 97 I CA -0.523 60.729 61.300 -0.081 0.000 1.113 97 I CB 2.007 39.981 38.000 -0.044 0.000 1.289 97 I HN 0.395 nan 8.210 nan 0.000 0.436 98 I N 5.058 125.560 120.570 -0.113 0.000 2.377 98 I HA 0.213 4.385 4.170 0.003 0.000 0.293 98 I C 0.487 176.588 176.117 -0.027 0.000 0.987 98 I CA -0.660 60.575 61.300 -0.108 0.000 1.185 98 I CB 1.532 39.327 38.000 -0.341 0.000 1.341 98 I HN 0.684 nan 8.210 nan 0.000 0.455 99 E N 6.915 127.154 120.200 0.064 0.000 2.422 99 E HA 0.040 4.391 4.350 0.003 0.000 0.260 99 E C 0.070 176.809 176.600 0.231 0.000 1.108 99 E CA -0.676 55.793 56.400 0.115 0.000 0.943 99 E CB 0.894 30.658 29.700 0.107 0.000 0.961 99 E HN 0.510 nan 8.360 nan 0.000 0.443 100 R N 1.248 121.873 120.500 0.209 0.000 2.537 100 R HA 0.072 4.413 4.340 0.003 0.000 0.281 100 R C -0.038 176.429 176.300 0.279 0.000 0.988 100 R CA 0.781 57.042 56.100 0.269 0.000 1.077 100 R CB 0.167 30.557 30.300 0.151 0.000 0.932 100 R HN 0.624 nan 8.270 nan 0.000 0.409 101 G N 2.683 111.662 108.800 0.299 0.000 2.705 101 G HA2 0.388 4.349 3.960 0.003 0.000 0.299 101 G HA3 0.388 4.349 3.960 0.003 0.000 0.299 101 G C -1.171 173.639 174.900 -0.150 0.000 1.315 101 G CA -0.631 44.490 45.100 0.036 0.000 1.045 101 G HN 0.662 nan 8.290 nan 0.000 0.517 102 E N -1.076 119.012 120.200 -0.187 0.000 2.336 102 E HA 0.333 4.685 4.350 0.003 0.000 0.267 102 E C -0.962 175.507 176.600 -0.218 0.000 0.906 102 E CA -1.023 55.281 56.400 -0.161 0.000 0.781 102 E CB 2.653 32.304 29.700 -0.081 0.000 1.261 102 E HN 0.310 nan 8.360 nan 0.000 0.436 103 L N 1.753 122.871 121.223 -0.175 0.000 2.747 103 L HA -0.050 4.292 4.340 0.003 0.000 0.286 103 L C 1.098 177.890 176.870 -0.130 0.000 1.216 103 L CA 2.404 57.149 54.840 -0.159 0.000 0.930 103 L CB -0.536 41.463 42.059 -0.100 0.000 1.216 103 L HN 0.884 nan 8.230 nan 0.000 0.486 104 G N 2.354 111.072 108.800 -0.137 0.000 2.268 104 G HA2 -0.259 3.703 3.960 0.003 0.000 0.240 104 G HA3 -0.259 3.703 3.960 0.003 0.000 0.240 104 G C 0.276 175.141 174.900 -0.059 0.000 1.010 104 G CA 0.099 45.154 45.100 -0.075 0.000 0.618 104 G HN 0.698 nan 8.290 nan 0.000 0.516 105 D N 0.337 120.671 120.400 -0.111 0.000 2.478 105 D HA 0.403 5.044 4.640 0.003 0.000 0.234 105 D C 0.430 176.792 176.300 0.103 0.000 1.154 105 D CA 1.018 55.005 54.000 -0.023 0.000 0.874 105 D CB 1.310 42.081 40.800 -0.048 0.000 1.198 105 D HN 0.566 nan 8.370 nan 0.000 0.455 106 C N 2.002 121.419 119.300 0.194 0.000 2.783 106 C HA 0.659 5.121 4.460 0.003 0.000 0.312 106 C C -1.248 173.868 174.990 0.209 0.000 1.182 106 C CA -0.324 58.846 59.018 0.253 0.000 1.432 106 C CB 1.085 28.913 27.740 0.146 0.000 1.933 106 C HN 0.334 nan 8.230 nan 0.000 0.473 107 V N 5.012 125.053 119.914 0.213 0.000 2.623 107 V HA 0.561 4.683 4.120 0.003 0.000 0.304 107 V C -0.673 175.434 176.094 0.022 0.000 1.054 107 V CA -0.353 61.975 62.300 0.048 0.000 0.882 107 V CB 1.905 33.747 31.823 0.032 0.000 1.002 107 V HN 0.925 nan 8.190 nan 0.000 0.424 108 E N 3.752 123.874 120.200 -0.130 0.000 2.238 108 E HA 0.740 5.091 4.350 0.003 0.000 0.267 108 E C -1.745 174.821 176.600 -0.058 0.000 0.887 108 E CA -0.534 55.896 56.400 0.049 0.000 0.769 108 E CB 2.642 32.437 29.700 0.159 0.000 1.187 108 E HN 0.479 nan 8.360 nan 0.000 0.416 109 F N 1.710 121.808 119.950 0.246 0.000 2.577 109 F HA 0.603 5.132 4.527 0.003 0.000 0.318 109 F C 0.139 175.969 175.800 0.050 0.000 1.065 109 F CA -1.013 57.108 58.000 0.202 0.000 0.929 109 F CB 1.219 40.275 39.000 0.094 0.000 1.237 109 F HN 0.351 nan 8.300 nan 0.000 0.468 110 I N -0.734 119.915 120.570 0.132 0.000 3.264 110 I HA 0.710 4.882 4.170 0.003 0.000 0.315 110 I C -1.443 174.652 176.117 -0.038 0.000 1.154 110 I CA -0.942 60.287 61.300 -0.119 0.000 0.962 110 I CB 2.566 40.255 38.000 -0.518 0.000 1.265 110 I HN 0.498 nan 8.210 nan 0.000 0.463 111 N N 1.007 119.670 118.700 -0.062 0.000 2.726 111 N HA 0.314 5.056 4.740 0.003 0.000 0.253 111 N C -0.087 175.440 175.510 0.029 0.000 1.530 111 N CA -0.246 52.782 53.050 -0.035 0.000 0.772 111 N CB 1.013 39.454 38.487 -0.076 0.000 1.220 111 N HN 0.643 nan 8.380 nan 0.000 0.508 112 S N 0.861 116.592 115.700 0.051 0.000 2.383 112 S HA -0.178 4.294 4.470 0.003 0.000 0.229 112 S C 1.435 176.191 174.600 0.260 0.000 1.030 112 S CA 1.665 59.971 58.200 0.178 0.000 1.002 112 S CB -0.276 62.974 63.200 0.083 0.000 0.829 112 S HN 0.822 nan 8.310 nan 0.000 0.467 113 N N 0.820 119.571 118.700 0.086 0.000 2.383 113 N HA 0.165 4.907 4.740 0.003 0.000 0.192 113 N C 0.912 176.302 175.510 -0.201 0.000 1.141 113 N CA 0.714 53.793 53.050 0.048 0.000 0.851 113 N CB -0.726 37.772 38.487 0.018 0.000 0.976 113 N HN 0.316 nan 8.380 nan 0.000 0.465 114 G N 0.257 108.700 108.800 -0.595 0.000 2.321 114 G HA2 -0.358 3.604 3.960 0.003 0.000 0.287 114 G HA3 -0.358 3.604 3.960 0.003 0.000 0.287 114 G C 0.932 175.499 174.900 -0.554 0.000 1.018 114 G CA 0.910 45.244 45.100 -1.277 0.000 0.855 114 G HN 0.695 nan 8.290 nan 0.000 0.507 115 S N -1.170 114.356 115.700 -0.290 0.000 2.489 115 S HA 0.218 4.690 4.470 0.003 0.000 0.228 115 S C 1.286 175.801 174.600 -0.142 0.000 0.995 115 S CA 0.308 58.410 58.200 -0.164 0.000 0.934 115 S CB 0.221 63.365 63.200 -0.094 0.000 0.771 115 S HN 0.562 nan 8.310 nan 0.000 0.522 116 I N 3.501 123.974 120.570 -0.161 0.000 2.741 116 I HA 0.101 4.273 4.170 0.003 0.000 0.288 116 I C 0.687 176.741 176.117 -0.104 0.000 1.192 116 I CA 0.162 61.388 61.300 -0.123 0.000 1.426 116 I CB 0.199 38.127 38.000 -0.121 0.000 1.367 116 I HN 0.483 nan 8.210 nan 0.000 0.563 117 S N 4.140 119.791 115.700 -0.081 0.000 2.727 117 S HA 0.320 4.791 4.470 0.003 0.000 0.278 117 S C 0.466 175.033 174.600 -0.055 0.000 1.186 117 S CA -0.331 57.832 58.200 -0.061 0.000 0.836 117 S CB 1.309 64.478 63.200 -0.052 0.000 1.186 117 S HN 0.417 nan 8.310 nan 0.000 0.499 118 V N -0.788 119.100 119.914 -0.043 0.000 2.809 118 V HA 0.051 4.172 4.120 0.003 0.000 0.256 118 V C 2.199 178.268 176.094 -0.041 0.000 1.080 118 V CA 2.041 64.316 62.300 -0.041 0.000 1.102 118 V CB -1.859 29.945 31.823 -0.031 0.000 0.705 118 V HN 1.133 nan 8.190 nan 0.000 0.475 119 T N -1.902 112.629 114.554 -0.038 0.000 3.009 119 T HA 0.116 4.467 4.350 0.003 0.000 0.258 119 T C 0.805 175.481 174.700 -0.040 0.000 1.063 119 T CA 0.890 62.970 62.100 -0.035 0.000 1.139 119 T CB -0.501 68.351 68.868 -0.027 0.000 0.890 119 T HN 0.501 nan 8.240 nan 0.000 0.471 120 N N 2.941 121.613 118.700 -0.047 0.000 2.886 120 N HA 0.384 5.126 4.740 0.003 0.000 0.285 120 N C -2.846 172.623 175.510 -0.068 0.000 1.706 120 N CA -1.633 51.386 53.050 -0.052 0.000 0.904 120 N CB 1.584 40.043 38.487 -0.046 0.000 1.224 120 N HN 0.434 nan 8.380 nan 0.000 0.488 121 P HA 0.094 nan 4.420 nan 0.000 0.277 121 P C -0.562 176.663 177.300 -0.125 0.000 1.271 121 P CA -0.524 62.516 63.100 -0.099 0.000 0.795 121 P CB 1.581 33.223 31.700 -0.097 0.000 1.101 122 L N 0.936 122.062 121.223 -0.163 0.000 2.276 122 L HA 0.304 4.645 4.340 0.003 0.000 0.286 122 L C -0.592 176.122 176.870 -0.260 0.000 1.024 122 L CA -0.245 54.462 54.840 -0.222 0.000 0.826 122 L CB 0.746 42.647 42.059 -0.264 0.000 1.211 122 L HN 0.330 nan 8.230 nan 0.000 0.422 123 T N 6.177 120.583 114.554 -0.246 0.000 2.767 123 T HA 0.527 4.879 4.350 0.003 0.000 0.284 123 T C -0.049 174.472 174.700 -0.298 0.000 0.973 123 T CA -0.138 61.817 62.100 -0.240 0.000 0.996 123 T CB 1.097 69.861 68.868 -0.173 0.000 0.927 123 T HN 0.384 nan 8.240 nan 0.000 0.456 124 I N 3.040 123.410 120.570 -0.333 0.000 2.433 124 I HA 0.383 4.554 4.170 0.003 0.000 0.292 124 I C 0.016 175.968 176.117 -0.276 0.000 1.001 124 I CA -0.730 60.357 61.300 -0.356 0.000 1.119 124 I CB 1.977 39.685 38.000 -0.486 0.000 1.289 124 I HN 0.435 nan 8.210 nan 0.000 0.438 125 Q N 5.605 125.265 119.800 -0.233 0.000 2.339 125 Q HA 0.673 5.015 4.340 0.003 0.000 0.268 125 Q C -1.312 174.547 176.000 -0.236 0.000 1.027 125 Q CA -0.751 54.937 55.803 -0.192 0.000 0.759 125 Q CB 1.943 30.602 28.738 -0.132 0.000 1.244 125 Q HN 0.806 nan 8.270 nan 0.000 0.464 126 A N 5.729 128.370 122.820 -0.298 0.000 2.252 126 A HA 0.341 4.663 4.320 0.003 0.000 0.309 126 A C 0.043 177.525 177.584 -0.170 0.000 1.285 126 A CA -0.660 51.077 52.037 -0.500 0.000 0.900 126 A CB 0.316 18.716 19.000 -1.000 0.000 1.157 126 A HN 0.797 nan 8.150 nan 0.000 0.536 127 I N 3.379 123.924 120.570 -0.042 0.000 3.148 127 I HA -0.148 4.023 4.170 0.003 0.000 0.317 127 I C 0.788 177.019 176.117 0.191 0.000 1.237 127 I CA 1.558 62.915 61.300 0.096 0.000 1.423 127 I CB -1.358 36.723 38.000 0.135 0.000 1.352 127 I HN 0.894 nan 8.210 nan 0.000 0.526 128 D N 3.542 124.012 120.400 0.117 0.000 4.023 128 D HA -0.169 4.473 4.640 0.003 0.000 0.192 128 D C 0.217 176.582 176.300 0.108 0.000 0.877 128 D CA 1.680 55.751 54.000 0.118 0.000 2.185 128 D CB -0.696 40.196 40.800 0.154 0.000 1.159 128 D HN 0.710 nan 8.370 nan 0.000 0.481 129 S N -0.411 115.394 115.700 0.175 0.000 2.636 129 S HA 0.694 5.165 4.470 0.003 0.000 0.266 129 S C -1.417 173.308 174.600 0.207 0.000 1.147 129 S CA -0.926 57.355 58.200 0.134 0.000 0.815 129 S CB 1.675 64.933 63.200 0.098 0.000 1.119 129 S HN 0.313 nan 8.310 nan 0.000 0.470 130 I N 1.247 121.896 120.570 0.131 0.000 2.436 130 I HA 0.443 4.615 4.170 0.003 0.000 0.289 130 I C 0.021 176.234 176.117 0.161 0.000 1.010 130 I CA -0.727 60.675 61.300 0.171 0.000 1.098 130 I CB 1.963 39.998 38.000 0.058 0.000 1.266 130 I HN 0.742 nan 8.210 nan 0.000 0.434 131 K N 4.265 124.780 120.400 0.192 0.000 2.485 131 K HA 0.157 4.479 4.320 0.003 0.000 0.277 131 K C 1.159 177.852 176.600 0.156 0.000 0.990 131 K CA 1.210 57.584 56.287 0.144 0.000 0.994 131 K CB 0.398 32.970 32.500 0.121 0.000 0.906 131 K HN 0.912 nan 8.250 nan 0.000 0.488 132 G N 1.488 110.352 108.800 0.106 0.000 2.175 132 G HA2 -0.238 3.724 3.960 0.003 0.000 0.265 132 G HA3 -0.238 3.724 3.960 0.003 0.000 0.265 132 G C -0.344 174.620 174.900 0.107 0.000 0.979 132 G CA 0.373 45.533 45.100 0.101 0.000 0.663 132 G HN 0.484 nan 8.290 nan 0.000 0.533 133 V N 0.942 120.912 119.914 0.093 0.000 2.577 133 V HA 0.666 4.788 4.120 0.003 0.000 0.303 133 V C 0.329 176.436 176.094 0.022 0.000 1.042 133 V CA -0.215 62.113 62.300 0.047 0.000 0.872 133 V CB 2.086 33.914 31.823 0.008 0.000 0.998 133 V HN 0.916 nan 8.190 nan 0.000 0.423 134 S N 3.320 119.023 115.700 0.006 0.000 2.415 134 S HA 0.799 5.270 4.470 0.003 0.000 0.313 134 S C 0.490 175.079 174.600 -0.018 0.000 1.067 134 S CA 0.267 58.468 58.200 0.001 0.000 1.099 134 S CB 0.753 63.954 63.200 0.002 0.000 0.991 134 S HN 2.045 nan 8.310 nan 0.000 0.491 135 G N 3.589 112.377 108.800 -0.021 0.000 2.516 135 G HA2 -0.194 3.768 3.960 0.003 0.000 0.220 135 G HA3 -0.194 3.768 3.960 0.003 0.000 0.220 135 G C -0.861 173.999 174.900 -0.067 0.000 1.165 135 G CA -0.733 44.344 45.100 -0.038 0.000 1.013 135 G HN 0.732 nan 8.290 nan 0.000 0.590 136 N N 0.378 119.025 118.700 -0.089 0.000 2.513 136 N HA 0.481 5.223 4.740 0.003 0.000 0.274 136 N C -0.151 175.257 175.510 -0.170 0.000 1.189 136 N CA -0.362 52.608 53.050 -0.134 0.000 0.975 136 N CB 1.673 40.080 38.487 -0.134 0.000 1.157 136 N HN 0.728 nan 8.380 nan 0.000 0.465 137 L N 1.611 122.687 121.223 -0.246 0.000 2.281 137 L HA 0.284 4.625 4.340 0.003 0.000 0.285 137 L C -0.902 175.798 176.870 -0.285 0.000 1.074 137 L CA -0.356 54.288 54.840 -0.327 0.000 0.817 137 L CB 0.722 42.469 42.059 -0.520 0.000 1.168 137 L HN 0.201 nan 8.230 nan 0.000 0.434 138 V N 6.554 126.334 119.914 -0.224 0.000 2.311 138 V HA 0.354 4.476 4.120 0.003 0.000 0.275 138 V C -0.085 175.906 176.094 -0.172 0.000 1.022 138 V CA -0.672 61.519 62.300 -0.182 0.000 0.830 138 V CB 1.288 33.035 31.823 -0.126 0.000 1.012 138 V HN 0.544 nan 8.190 nan 0.000 0.452 139 V N 4.883 124.680 119.914 -0.195 0.000 2.383 139 V HA 0.360 4.482 4.120 0.003 0.000 0.275 139 V C 1.102 177.123 176.094 -0.121 0.000 1.036 139 V CA 0.310 62.514 62.300 -0.160 0.000 0.889 139 V CB 1.459 33.159 31.823 -0.206 0.000 0.985 139 V HN 1.016 nan 8.190 nan 0.000 0.459 140 T N -0.614 113.891 114.554 -0.082 0.000 3.043 140 T HA 0.134 4.485 4.350 0.003 0.000 0.272 140 T C 0.711 175.381 174.700 -0.049 0.000 0.990 140 T CA 0.124 62.184 62.100 -0.067 0.000 0.897 140 T CB 0.392 69.229 68.868 -0.052 0.000 1.111 140 T HN 0.475 nan 8.240 nan 0.000 0.529 141 S N 4.684 120.360 115.700 -0.041 0.000 2.422 141 S HA 0.391 4.862 4.470 0.003 0.000 0.283 141 S C -2.420 172.165 174.600 -0.025 0.000 1.163 141 S CA -1.513 56.677 58.200 -0.016 0.000 1.054 141 S CB 0.273 63.474 63.200 0.002 0.000 0.967 141 S HN 0.269 nan 8.310 nan 0.000 0.499 142 P HA 0.079 nan 4.420 nan 0.000 0.271 142 P C -0.722 176.605 177.300 0.045 0.000 1.218 142 P CA 0.130 63.181 63.100 -0.081 0.000 0.780 142 P CB -0.041 31.601 31.700 -0.097 0.000 0.901 143 Y N -1.486 118.819 120.300 0.008 0.000 3.389 143 Y HA -0.226 4.325 4.550 0.003 0.000 0.213 143 Y C 0.914 176.748 175.900 -0.110 0.000 1.272 143 Y CA 1.048 59.141 58.100 -0.011 0.000 1.444 143 Y CB -2.719 35.812 38.460 0.119 0.000 1.445 143 Y HN 0.419 nan 8.280 nan 0.000 0.583 144 S N -0.807 114.900 115.700 0.011 0.000 2.745 144 S HA 0.789 5.260 4.470 0.003 0.000 0.292 144 S C -0.320 174.248 174.600 -0.053 0.000 1.133 144 S CA -1.108 57.075 58.200 -0.027 0.000 0.998 144 S CB 3.101 66.294 63.200 -0.012 0.000 1.087 144 S HN 0.338 nan 8.310 nan 0.000 0.551 145 K N 0.962 121.341 120.400 -0.034 0.000 2.502 145 K HA 0.581 4.903 4.320 0.003 0.000 0.254 145 K C -1.948 174.700 176.600 0.079 0.000 0.947 145 K CA -0.666 55.620 56.287 -0.002 0.000 0.834 145 K CB 1.469 33.943 32.500 -0.043 0.000 1.112 145 K HN 0.572 nan 8.250 nan 0.000 0.427 146 V N 3.161 123.174 119.914 0.164 0.000 2.417 146 V HA 0.405 4.527 4.120 0.003 0.000 0.291 146 V C -0.474 175.823 176.094 0.338 0.000 1.024 146 V CA -0.652 61.772 62.300 0.206 0.000 0.861 146 V CB 1.814 33.675 31.823 0.064 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 T N 6.258 120.981 114.554 0.281 0.000 2.812 147 T HA 0.698 5.049 4.350 0.003 0.000 0.282 147 T C -0.654 174.233 174.700 0.312 0.000 0.990 147 T CA -0.309 61.960 62.100 0.282 0.000 0.960 147 T CB 1.205 70.192 68.868 0.199 0.000 0.948 147 T HN 0.286 nan 8.240 nan 0.000 0.438 148 L N 3.322 124.753 121.223 0.347 0.000 2.322 148 L HA 0.760 5.102 4.340 0.003 0.000 0.281 148 L C -0.055 177.123 176.870 0.514 0.000 1.014 148 L CA -0.605 54.475 54.840 0.399 0.000 0.815 148 L CB 1.691 43.910 42.059 0.268 0.000 1.247 148 L HN 0.450 nan 8.230 nan 0.000 0.421 149 R N 2.206 123.025 120.500 0.533 0.000 2.628 149 R HA 0.501 4.842 4.340 0.003 0.000 0.288 149 R C -1.389 175.002 176.300 0.151 0.000 0.980 149 R CA -0.411 55.892 56.100 0.339 0.000 0.891 149 R CB 1.510 31.911 30.300 0.168 0.000 1.188 149 R HN 0.693 nan 8.270 nan 0.000 0.450 150 C N 7.259 126.339 119.300 -0.366 0.000 2.464 150 C HA 0.367 4.829 4.460 0.003 0.000 0.370 150 C C 1.523 176.319 174.990 -0.324 0.000 1.267 150 C CA -0.613 57.942 59.018 -0.772 0.000 1.781 150 C CB -1.450 25.612 27.740 -1.131 0.000 2.431 150 C HN 0.887 nan 8.230 nan 0.000 0.556 151 I N 3.634 124.079 120.570 -0.208 0.000 3.928 151 I HA 0.363 4.535 4.170 0.003 0.000 0.335 151 I C 0.367 176.421 176.117 -0.106 0.000 1.325 151 I CA 0.249 61.486 61.300 -0.105 0.000 1.107 151 I CB -0.251 37.730 38.000 -0.032 0.000 1.014 151 I HN 0.548 nan 8.210 nan 0.000 0.400 152 S N 0.060 115.665 115.700 -0.159 0.000 2.596 152 S HA 0.412 4.883 4.470 0.003 0.000 0.305 152 S C 0.015 174.529 174.600 -0.143 0.000 1.086 152 S CA 0.075 58.206 58.200 -0.115 0.000 0.909 152 S CB 1.117 64.278 63.200 -0.065 0.000 1.106 152 S HN 0.453 nan 8.310 nan 0.000 0.450 153 S N 3.823 119.457 115.700 -0.111 0.000 3.526 153 S HA 0.405 4.877 4.470 0.003 0.000 0.222 153 S C 0.659 175.228 174.600 -0.052 0.000 1.001 153 S CA 0.852 58.994 58.200 -0.097 0.000 0.831 153 S CB -0.737 62.396 63.200 -0.112 0.000 0.941 153 S HN 0.710 nan 8.310 nan 0.000 0.585 154 D N 1.775 122.149 120.400 -0.044 0.000 4.049 154 D HA -0.236 4.405 4.640 0.003 0.000 0.154 154 D C 0.781 177.070 176.300 -0.018 0.000 0.764 154 D CA 1.894 55.878 54.000 -0.027 0.000 1.058 154 D CB -1.237 39.550 40.800 -0.022 0.000 0.472 154 D HN 0.437 nan 8.370 nan 0.000 0.449 155 N N -0.267 118.426 118.700 -0.011 0.000 2.308 155 N HA 0.016 4.758 4.740 0.003 0.000 0.224 155 N C 1.664 177.176 175.510 0.002 0.000 1.024 155 N CA 1.827 54.875 53.050 -0.003 0.000 1.118 155 N CB -0.168 38.319 38.487 0.000 0.000 1.399 155 N HN 0.419 nan 8.380 nan 0.000 0.594 156 S N -0.902 114.803 115.700 0.008 0.000 2.492 156 S HA 0.069 4.540 4.470 0.003 0.000 0.218 156 S C 0.719 175.330 174.600 0.019 0.000 1.016 156 S CA 0.138 58.349 58.200 0.017 0.000 0.916 156 S CB -0.606 62.606 63.200 0.020 0.000 0.791 156 S HN 0.316 nan 8.310 nan 0.000 0.513 157 T N 3.182 117.741 114.554 0.007 0.000 4.678 157 T HA 0.118 4.470 4.350 0.003 0.000 0.230 157 T C 0.172 174.865 174.700 -0.011 0.000 0.757 157 T CA 0.260 62.362 62.100 0.004 0.000 0.966 157 T CB -0.860 68.005 68.868 -0.005 0.000 1.424 157 T HN 0.325 nan 8.240 nan 0.000 0.886 158 S N 2.374 118.079 115.700 0.008 0.000 2.835 158 S HA 0.404 4.876 4.470 0.003 0.000 0.286 158 S C 0.105 174.719 174.600 0.024 0.000 1.194 158 S CA -0.670 57.516 58.200 -0.023 0.000 1.031 158 S CB -0.261 62.960 63.200 0.035 0.000 1.216 158 S HN 0.307 nan 8.310 nan 0.000 0.502 159 V N 4.873 124.763 119.914 -0.040 0.000 2.612 159 V HA 0.623 4.745 4.120 0.003 0.000 0.301 159 V C -0.562 175.524 176.094 -0.013 0.000 1.046 159 V CA -0.743 61.598 62.300 0.069 0.000 0.946 159 V CB 1.306 33.164 31.823 0.058 0.000 1.003 159 V HN 0.803 nan 8.190 nan 0.000 0.459 160 W N 1.771 123.106 121.300 0.057 0.000 2.820 160 W HA 0.642 5.303 4.660 0.002 0.000 0.350 160 W C 0.006 176.590 176.519 0.108 0.000 1.116 160 W CA -0.466 56.926 57.345 0.079 0.000 1.146 160 W CB 1.125 30.637 29.460 0.087 0.000 1.433 160 W HN 0.437 nan 8.180 nan 0.000 0.561 161 N N 0.261 119.193 118.700 0.388 0.000 2.509 161 N HA 0.504 5.246 4.740 0.003 0.000 0.280 161 N C -1.629 174.103 175.510 0.370 0.000 1.306 161 N CA -0.608 52.624 53.050 0.304 0.000 0.782 161 N CB 2.216 40.784 38.487 0.135 0.000 1.493 161 N HN 0.413 nan 8.380 nan 0.000 0.498 162 Y N -1.791 118.576 120.300 0.112 0.000 2.644 162 Y HA 0.736 5.287 4.550 0.003 0.000 0.338 162 Y C -0.959 174.982 175.900 0.067 0.000 1.119 162 Y CA -1.159 57.000 58.100 0.099 0.000 1.060 162 Y CB 0.726 39.225 38.460 0.065 0.000 1.294 162 Y HN 0.424 nan 8.280 nan 0.000 0.472 163 S N 2.052 117.790 115.700 0.064 0.000 2.549 163 S HA 0.807 5.278 4.470 0.003 0.000 0.280 163 S C -1.572 173.111 174.600 0.137 0.000 1.109 163 S CA -0.663 57.524 58.200 -0.022 0.000 0.905 163 S CB 1.956 65.163 63.200 0.011 0.000 1.081 163 S HN 1.208 nan 8.310 nan 0.000 0.477 164 I N 1.700 122.325 120.570 0.091 0.000 2.569 164 I HA 0.604 4.776 4.170 0.003 0.000 0.290 164 I C -1.439 174.706 176.117 0.047 0.000 1.088 164 I CA -0.478 60.885 61.300 0.106 0.000 1.047 164 I CB 1.750 39.838 38.000 0.148 0.000 1.237 164 I HN 1.084 nan 8.210 nan 0.000 0.421 165 E N 4.288 124.506 120.200 0.029 0.000 2.433 165 E HA 0.453 4.805 4.350 0.003 0.000 0.278 165 E C -1.465 175.123 176.600 -0.021 0.000 0.976 165 E CA -1.038 55.365 56.400 0.005 0.000 0.793 165 E CB 1.619 31.319 29.700 0.001 0.000 1.311 165 E HN 0.397 nan 8.360 nan 0.000 0.460 166 S N 1.180 116.863 115.700 -0.027 0.000 2.548 166 S HA 0.117 4.589 4.470 0.003 0.000 0.277 166 S C 0.973 175.479 174.600 -0.157 0.000 1.315 166 S CA -0.303 57.864 58.200 -0.055 0.000 1.050 166 S CB 0.570 63.764 63.200 -0.009 0.000 0.918 166 S HN 0.520 nan 8.310 nan 0.000 0.497 167 M N 1.537 120.936 119.600 -0.335 0.000 2.200 167 M HA 0.065 4.547 4.480 0.003 0.000 0.265 167 M C -0.538 175.315 176.300 -0.744 0.000 1.066 167 M CA 1.437 56.336 55.300 -0.667 0.000 1.127 167 M CB -0.035 31.894 32.600 -1.117 0.000 1.379 167 M HN 0.497 nan 8.290 nan 0.000 0.420 168 F N -0.445 119.482 119.950 -0.039 0.000 2.613 168 F HA 0.756 5.284 4.527 0.002 0.000 0.342 168 F C 0.633 176.408 175.800 -0.042 0.000 1.066 168 F CA -1.255 56.708 58.000 -0.062 0.000 1.002 168 F CB 0.837 39.759 39.000 -0.130 0.000 1.319 168 F HN 0.130 nan 8.300 nan 0.000 0.495 169 G N 0.470 109.379 108.800 0.182 0.000 2.428 169 G HA2 0.049 4.010 3.960 0.003 0.000 0.681 169 G HA3 0.049 4.010 3.960 0.003 0.000 0.681 169 G C -1.875 173.063 174.900 0.063 0.000 1.340 169 G CA -1.236 43.917 45.100 0.088 0.000 0.915 169 G HN 0.588 nan 8.290 nan 0.000 0.645 170 Q N 0.179 120.006 119.800 0.046 0.000 2.377 170 Q HA 0.411 4.752 4.340 0.003 0.000 0.249 170 Q C 0.653 176.666 176.000 0.022 0.000 1.005 170 Q CA -0.080 55.751 55.803 0.047 0.000 0.912 170 Q CB 0.965 29.742 28.738 0.065 0.000 1.223 170 Q HN 0.554 nan 8.270 nan 0.000 0.459 171 K N 1.007 121.420 120.400 0.021 0.000 2.402 171 K HA 0.055 4.377 4.320 0.003 0.000 0.203 171 K C -0.332 176.266 176.600 -0.004 0.000 1.077 171 K CA -0.068 56.221 56.287 0.002 0.000 1.051 171 K CB 0.738 33.243 32.500 0.009 0.000 0.907 171 K HN 0.463 nan 8.250 nan 0.000 0.554 172 E N 1.387 121.595 120.200 0.014 0.000 2.438 172 E HA 0.031 4.383 4.350 0.003 0.000 0.261 172 E C -0.188 176.402 176.600 -0.017 0.000 1.103 172 E CA -0.174 56.240 56.400 0.023 0.000 0.959 172 E CB 0.598 30.340 29.700 0.070 0.000 0.958 172 E HN -0.100 nan 8.360 nan 0.000 0.447 173 S N 1.418 117.127 115.700 0.014 0.000 2.530 173 S HA 0.329 4.801 4.470 0.003 0.000 0.322 173 S C -1.759 172.887 174.600 0.076 0.000 1.085 173 S CA -1.527 56.679 58.200 0.010 0.000 1.096 173 S CB 0.721 63.942 63.200 0.035 0.000 0.988 173 S HN 0.464 nan 8.310 nan 0.000 0.466 174 P HA 0.247 nan 4.420 nan 0.000 0.237 174 P C -0.094 177.364 177.300 0.263 0.000 1.178 174 P CA 0.244 63.485 63.100 0.236 0.000 0.766 174 P CB 0.080 31.997 31.700 0.362 0.000 0.876 175 A N -0.509 122.443 122.820 0.220 0.000 2.573 175 A HA 0.572 4.894 4.320 0.003 0.000 0.299 175 A C -1.484 176.247 177.584 0.245 0.000 1.060 175 A CA -0.526 51.666 52.037 0.258 0.000 0.736 175 A CB 1.226 20.384 19.000 0.264 0.000 1.280 175 A HN -0.001 nan 8.150 nan 0.000 0.401 176 E N 1.282 121.653 120.200 0.285 0.000 2.406 176 E HA 0.537 4.889 4.350 0.003 0.000 0.297 176 E C -0.360 176.325 176.600 0.142 0.000 0.917 176 E CA 0.205 56.735 56.400 0.216 0.000 0.795 176 E CB 1.643 31.413 29.700 0.116 0.000 1.285 176 E HN 2.041 nan 8.360 nan 0.000 0.400 177 G N 1.500 110.352 108.800 0.087 0.000 2.325 177 G HA2 0.360 4.322 3.960 0.003 0.000 0.295 177 G HA3 0.360 4.322 3.960 0.003 0.000 0.295 177 G C -1.312 173.355 174.900 -0.388 0.000 1.274 177 G CA -0.471 44.420 45.100 -0.348 0.000 0.857 177 G HN 0.320 nan 8.290 nan 0.000 0.499 178 T N 0.844 114.993 114.554 -0.674 0.000 2.848 178 T HA 0.655 5.007 4.350 0.003 0.000 0.285 178 T C -1.209 173.205 174.700 -0.476 0.000 0.995 178 T CA -0.270 61.646 62.100 -0.307 0.000 0.970 178 T CB 1.297 70.066 68.868 -0.165 0.000 0.976 178 T HN 0.415 nan 8.240 nan 0.000 0.441 179 W N 1.752 123.046 121.300 -0.009 0.000 2.864 179 W HA 0.417 5.078 4.660 0.003 0.000 0.343 179 W C -0.249 176.260 176.519 -0.017 0.000 1.109 179 W CA -0.864 56.472 57.345 -0.014 0.000 1.192 179 W CB 1.644 31.093 29.460 -0.019 0.000 1.426 179 W HN 0.459 nan 8.180 nan 0.000 0.529 180 N N 1.887 120.701 118.700 0.189 0.000 2.518 180 N HA 0.353 5.095 4.740 0.003 0.000 0.283 180 N C -0.451 175.118 175.510 0.099 0.000 1.119 180 N CA -0.268 52.844 53.050 0.104 0.000 0.983 180 N CB 1.611 40.133 38.487 0.058 0.000 1.139 180 N HN 0.210 nan 8.380 nan 0.000 0.465 181 I N 1.711 122.316 120.570 0.059 0.000 2.308 181 I HA -0.016 4.156 4.170 0.003 0.000 0.293 181 I C 1.085 177.215 176.117 0.021 0.000 1.078 181 I CA -0.340 60.978 61.300 0.031 0.000 1.292 181 I CB 0.167 38.176 38.000 0.014 0.000 1.423 181 I HN 0.494 nan 8.210 nan 0.000 0.493 182 S N 3.182 118.893 115.700 0.018 0.000 2.549 182 S HA -0.092 4.380 4.470 0.003 0.000 0.278 182 S C 1.633 176.235 174.600 0.004 0.000 1.344 182 S CA 0.089 58.296 58.200 0.012 0.000 1.025 182 S CB 0.724 63.928 63.200 0.006 0.000 0.851 182 S HN 0.824 nan 8.310 nan 0.000 0.530 183 T N -0.900 113.655 114.554 0.003 0.000 2.822 183 T HA -0.200 4.152 4.350 0.003 0.000 0.270 183 T C 1.894 176.592 174.700 -0.004 0.000 1.064 183 T CA 1.620 63.720 62.100 -0.000 0.000 1.131 183 T CB -1.438 67.430 68.868 -0.000 0.000 0.858 183 T HN 1.067 nan 8.240 nan 0.000 0.483 184 S N 1.031 116.727 115.700 -0.006 0.000 2.500 184 S HA 0.235 4.707 4.470 0.003 0.000 0.239 184 S C 1.970 176.562 174.600 -0.013 0.000 0.989 184 S CA 0.711 58.905 58.200 -0.010 0.000 0.951 184 S CB -1.154 62.039 63.200 -0.013 0.000 0.759 184 S HN 1.612 nan 8.310 nan 0.000 0.523 185 G N -0.346 108.447 108.800 -0.012 0.000 2.132 185 G HA2 -0.156 3.806 3.960 0.003 0.000 0.228 185 G HA3 -0.156 3.806 3.960 0.003 0.000 0.228 185 G C -0.060 174.825 174.900 -0.024 0.000 1.000 185 G CA 0.217 45.308 45.100 -0.015 0.000 0.693 185 G HN 1.268 nan 8.290 nan 0.000 0.515 186 S N -1.756 113.927 115.700 -0.028 0.000 2.537 186 S HA 0.733 5.204 4.470 0.003 0.000 0.271 186 S C -1.190 173.381 174.600 -0.048 0.000 1.148 186 S CA 0.214 58.387 58.200 -0.044 0.000 0.868 186 S CB 2.309 65.479 63.200 -0.050 0.000 1.115 186 S HN 1.671 nan 8.310 nan 0.000 0.461 187 V N 3.077 122.947 119.914 -0.073 0.000 2.808 187 V HA 0.592 4.714 4.120 0.003 0.000 0.308 187 V C -1.812 174.190 176.094 -0.153 0.000 1.099 187 V CA -0.611 61.637 62.300 -0.086 0.000 0.920 187 V CB 2.189 33.981 31.823 -0.051 0.000 1.014 187 V HN 0.977 nan 8.190 nan 0.000 0.425 188 D N 5.423 125.722 120.400 -0.167 0.000 2.193 188 D HA 0.564 5.206 4.640 0.003 0.000 0.244 188 D C -0.516 175.593 176.300 -0.318 0.000 1.064 188 D CA 0.269 54.140 54.000 -0.215 0.000 0.845 188 D CB 1.882 42.586 40.800 -0.159 0.000 1.148 188 D HN 0.479 nan 8.370 nan 0.000 0.464 189 I N 4.379 124.707 120.570 -0.403 0.000 2.420 189 I HA 0.211 4.383 4.170 0.003 0.000 0.282 189 I C -2.293 173.596 176.117 -0.381 0.000 1.019 189 I CA -2.008 58.936 61.300 -0.593 0.000 1.130 189 I CB 2.144 39.604 38.000 -0.901 0.000 1.262 189 I HN -0.014 nan 8.210 nan 0.000 0.454 190 P HA 0.157 nan 4.420 nan 0.000 0.276 190 P C 0.250 177.511 177.300 -0.065 0.000 1.243 190 P CA -0.071 62.938 63.100 -0.151 0.000 0.768 190 P CB 1.624 33.204 31.700 -0.199 0.000 0.856 191 L N 3.390 124.586 121.223 -0.045 0.000 2.189 191 L HA 0.202 4.543 4.340 0.003 0.000 0.199 191 L C 0.763 177.826 176.870 0.323 0.000 1.074 191 L CA 1.031 55.905 54.840 0.058 0.000 0.783 191 L CB -0.333 41.671 42.059 -0.091 0.000 0.955 191 L HN 0.396 nan 8.230 nan 0.000 0.460 192 F N -4.350 115.785 119.950 0.308 0.000 2.770 192 F HA 0.388 4.916 4.527 0.002 0.000 0.313 192 F C -0.245 175.551 175.800 -0.006 0.000 1.154 192 F CA -1.344 56.827 58.000 0.285 0.000 0.923 192 F CB 0.398 39.585 39.000 0.311 0.000 1.301 192 F HN -0.197 nan 8.300 nan 0.000 0.449 193 H N 2.302 121.230 119.070 -0.237 0.000 2.871 193 H HA 0.184 4.742 4.556 0.003 0.000 0.355 193 H C 1.282 176.521 175.328 -0.149 0.000 1.092 193 H CA 0.947 56.567 56.048 -0.713 0.000 1.420 193 H CB 1.375 30.769 29.762 -0.613 0.000 1.400 193 H HN 0.897 nan 8.280 nan 0.000 0.604 194 R N 1.412 121.607 120.500 -0.509 0.000 2.211 194 R HA -0.123 4.219 4.340 0.003 0.000 0.240 194 R C 1.445 177.801 176.300 0.093 0.000 1.144 194 R CA 1.916 57.929 56.100 -0.145 0.000 0.992 194 R CB -0.540 29.608 30.300 -0.254 0.000 0.869 194 R HN 0.570 nan 8.270 nan 0.000 0.462 195 T N -2.788 111.935 114.554 0.283 0.000 3.081 195 T HA 0.166 4.518 4.350 0.003 0.000 0.250 195 T C 1.285 175.964 174.700 -0.035 0.000 1.100 195 T CA 0.109 62.290 62.100 0.135 0.000 1.038 195 T CB 0.265 69.197 68.868 0.105 0.000 0.962 195 T HN 0.388 nan 8.240 nan 0.000 0.516 196 E N 0.097 120.239 120.200 -0.097 0.000 2.107 196 E HA 0.076 4.427 4.350 0.003 0.000 0.191 196 E C -0.580 175.423 176.600 -0.995 0.000 0.982 196 E CA 0.756 56.811 56.400 -0.576 0.000 0.809 196 E CB 0.114 29.401 29.700 -0.687 0.000 0.756 196 E HN 0.606 nan 8.360 nan 0.000 0.459 197 Y N -1.295 118.922 120.300 -0.138 0.000 2.571 197 Y HA 0.227 4.779 4.550 0.003 0.000 0.341 197 Y C 0.239 176.124 175.900 -0.025 0.000 1.076 197 Y CA -0.992 56.986 58.100 -0.204 0.000 1.029 197 Y CB 1.231 39.353 38.460 -0.563 0.000 1.308 197 Y HN -0.225 nan 8.280 nan 0.000 0.461 198 N N 0.881 119.664 118.700 0.138 0.000 2.402 198 N HA 0.107 4.849 4.740 0.003 0.000 0.174 198 N C -0.410 175.166 175.510 0.110 0.000 1.027 198 N CA 0.672 53.785 53.050 0.105 0.000 0.891 198 N CB 0.313 38.835 38.487 0.058 0.000 1.016 198 N HN 0.616 nan 8.380 nan 0.000 0.439 199 M N -1.179 118.475 119.600 0.089 0.000 2.520 199 M HA 0.796 5.278 4.480 0.003 0.000 0.283 199 M C -2.065 174.238 176.300 0.004 0.000 1.237 199 M CA -1.097 54.236 55.300 0.056 0.000 0.885 199 M CB 2.118 34.728 32.600 0.018 0.000 1.727 199 M HN -0.137 nan 8.290 nan 0.000 0.468 200 A N 1.815 124.648 122.820 0.021 0.000 2.566 200 A HA 0.916 5.238 4.320 0.003 0.000 0.292 200 A C -1.746 175.826 177.584 -0.020 0.000 1.112 200 A CA -0.853 51.167 52.037 -0.029 0.000 0.707 200 A CB 1.781 20.848 19.000 0.112 0.000 1.302 200 A HN 1.023 nan 8.150 nan 0.000 0.409 201 K N 1.061 121.445 120.400 -0.026 0.000 2.397 201 K HA 0.765 5.087 4.320 0.003 0.000 0.253 201 K C -1.505 175.101 176.600 0.010 0.000 0.932 201 K CA -0.541 55.743 56.287 -0.006 0.000 0.795 201 K CB 1.119 33.621 32.500 0.004 0.000 1.159 201 K HN 0.806 nan 8.250 nan 0.000 0.424 202 L N 1.338 122.572 121.223 0.018 0.000 2.359 202 L HA 0.659 5.001 4.340 0.003 0.000 0.256 202 L C -1.326 175.559 176.870 0.025 0.000 1.026 202 L CA -1.361 53.509 54.840 0.049 0.000 0.828 202 L CB 1.617 43.745 42.059 0.115 0.000 1.406 202 L HN 0.433 nan 8.230 nan 0.000 0.413 203 L N 1.857 123.104 121.223 0.039 0.000 2.341 203 L HA 0.760 5.102 4.340 0.003 0.000 0.278 203 L C -0.965 175.933 176.870 0.047 0.000 1.005 203 L CA -0.916 53.935 54.840 0.018 0.000 0.818 203 L CB 2.225 44.294 42.059 0.016 0.000 1.259 203 L HN 0.371 nan 8.230 nan 0.000 0.418 204 V N 1.625 121.557 119.914 0.031 0.000 2.577 204 V HA 0.499 4.621 4.120 0.003 0.000 0.303 204 V C -0.390 175.719 176.094 0.026 0.000 1.042 204 V CA -0.361 61.965 62.300 0.043 0.000 0.872 204 V CB 2.143 33.990 31.823 0.040 0.000 0.998 204 V HN 0.769 nan 8.190 nan 0.000 0.423 205 T N 3.751 118.327 114.554 0.037 0.000 2.890 205 T HA 0.372 4.723 4.350 0.003 0.000 0.295 205 T C -0.535 174.184 174.700 0.032 0.000 0.993 205 T CA -0.258 61.858 62.100 0.026 0.000 0.979 205 T CB 0.883 69.766 68.868 0.024 0.000 0.967 205 T HN 0.684 nan 8.240 nan 0.000 0.441 206 C N 3.497 122.809 119.300 0.021 0.000 2.329 206 C HA 0.752 5.213 4.460 0.003 0.000 0.329 206 C C 0.139 175.138 174.990 0.015 0.000 1.275 206 C CA -0.721 58.309 59.018 0.021 0.000 1.726 206 C CB 0.562 28.309 27.740 0.013 0.000 2.291 206 C HN 0.852 nan 8.230 nan 0.000 0.514 207 Q N 1.764 121.574 119.800 0.016 0.000 2.315 207 Q HA 0.471 4.813 4.340 0.003 0.000 0.273 207 Q C -0.510 175.496 176.000 0.009 0.000 1.053 207 Q CA -0.103 55.706 55.803 0.011 0.000 0.817 207 Q CB 2.203 30.947 28.738 0.010 0.000 1.326 207 Q HN 0.895 nan 8.270 nan 0.000 0.423 208 S N 0.853 116.557 115.700 0.006 0.000 2.585 208 S HA 0.119 4.591 4.470 0.003 0.000 0.273 208 S C 1.452 176.055 174.600 0.004 0.000 1.339 208 S CA -0.102 58.101 58.200 0.005 0.000 1.028 208 S CB 1.028 64.230 63.200 0.003 0.000 0.906 208 S HN 0.735 nan 8.310 nan 0.000 0.528 209 V N -0.652 119.264 119.914 0.003 0.000 2.660 209 V HA -0.223 3.898 4.120 0.003 0.000 0.257 209 V C 1.608 177.702 176.094 -0.000 0.000 1.088 209 V CA 2.074 64.374 62.300 0.001 0.000 1.106 209 V CB -1.581 30.242 31.823 0.000 0.000 0.686 209 V HN 0.981 nan 8.190 nan 0.000 0.481 210 D N 0.276 120.676 120.400 0.000 0.000 2.301 210 D HA 0.296 4.937 4.640 0.003 0.000 0.206 210 D C 1.754 178.054 176.300 0.000 0.000 0.979 210 D CA 1.017 55.017 54.000 -0.000 0.000 0.874 210 D CB -0.130 40.670 40.800 0.000 0.000 0.968 210 D HN 0.870 nan 8.370 nan 0.000 0.510 211 G N 0.830 109.631 108.800 0.001 0.000 2.157 211 G HA2 -0.346 3.616 3.960 0.003 0.000 0.239 211 G HA3 -0.346 3.616 3.960 0.003 0.000 0.239 211 G C 1.134 176.035 174.900 0.002 0.000 0.982 211 G CA 0.320 45.420 45.100 0.001 0.000 0.650 211 G HN 0.548 nan 8.290 nan 0.000 0.527 212 R N -0.147 120.354 120.500 0.002 0.000 2.210 212 R HA 0.274 4.615 4.340 0.003 0.000 0.203 212 R C 0.650 176.951 176.300 0.002 0.000 1.010 212 R CA 0.556 56.657 56.100 0.002 0.000 1.008 212 R CB 0.188 30.488 30.300 0.001 0.000 0.923 212 R HN 0.268 nan 8.270 nan 0.000 0.469 213 K N 1.376 121.777 120.400 0.003 0.000 2.323 213 K HA 0.483 4.805 4.320 0.003 0.000 0.259 213 K C -1.390 175.212 176.600 0.004 0.000 0.947 213 K CA -0.524 55.765 56.287 0.003 0.000 0.819 213 K CB 2.177 34.678 32.500 0.002 0.000 1.109 213 K HN 0.068 nan 8.250 nan 0.000 0.429 214 I N 2.015 122.587 120.570 0.004 0.000 2.722 214 I HA 0.335 4.507 4.170 0.003 0.000 0.292 214 I C -1.989 174.131 176.117 0.004 0.000 1.267 214 I CA -0.518 60.785 61.300 0.005 0.000 1.036 214 I CB 1.703 39.706 38.000 0.005 0.000 1.281 214 I HN 0.533 nan 8.210 nan 0.000 0.423 215 K N 4.901 125.304 120.400 0.005 0.000 2.498 215 K HA 0.705 5.027 4.320 0.003 0.000 0.254 215 K C -1.561 175.040 176.600 0.002 0.000 0.933 215 K CA -0.327 55.962 56.287 0.003 0.000 0.806 215 K CB 2.242 34.743 32.500 0.002 0.000 1.301 215 K HN 0.709 nan 8.250 nan 0.000 0.432 216 T N -0.401 114.152 114.554 -0.003 0.000 2.900 216 T HA 0.881 5.232 4.350 0.003 0.000 0.295 216 T C -1.057 173.628 174.700 -0.024 0.000 1.044 216 T CA -0.816 61.279 62.100 -0.008 0.000 0.995 216 T CB 1.820 70.683 68.868 -0.008 0.000 1.072 216 T HN 0.697 nan 8.240 nan 0.000 0.473 217 A N 1.362 124.157 122.820 -0.041 0.000 2.604 217 A HA 0.780 5.102 4.320 0.003 0.000 0.295 217 A C -1.192 176.309 177.584 -0.139 0.000 1.067 217 A CA -0.923 51.063 52.037 -0.086 0.000 0.683 217 A CB 1.714 20.683 19.000 -0.052 0.000 1.281 217 A HN 1.052 nan 8.150 nan 0.000 0.407 218 E N 0.631 120.643 120.200 -0.313 0.000 2.171 218 E HA 0.640 4.991 4.350 0.003 0.000 0.271 218 E C -1.647 174.653 176.600 -0.500 0.000 0.916 218 E CA -0.499 55.650 56.400 -0.419 0.000 0.774 218 E CB 0.940 30.275 29.700 -0.610 0.000 1.128 218 E HN 0.453 nan 8.360 nan 0.000 0.403 219 I N 3.617 124.061 120.570 -0.209 0.000 2.499 219 I HA 0.321 4.493 4.170 0.003 0.000 0.288 219 I C -0.820 175.264 176.117 -0.055 0.000 1.048 219 I CA -0.796 60.449 61.300 -0.091 0.000 1.062 219 I CB 1.833 39.848 38.000 0.025 0.000 1.238 219 I HN 0.382 nan 8.210 nan 0.000 0.426 220 N N 6.356 125.070 118.700 0.022 0.000 2.421 220 N HA 0.706 5.447 4.740 0.003 0.000 0.285 220 N C -0.870 174.563 175.510 -0.128 0.000 1.027 220 N CA -0.473 52.576 53.050 -0.001 0.000 0.918 220 N CB 1.607 40.151 38.487 0.096 0.000 1.152 220 N HN 0.644 nan 8.380 nan 0.000 0.485 221 I N -1.208 119.257 120.570 -0.175 0.000 2.689 221 I HA 0.633 4.805 4.170 0.003 0.000 0.299 221 I C -1.272 174.796 176.117 -0.082 0.000 1.059 221 I CA -1.213 59.943 61.300 -0.240 0.000 1.055 221 I CB 2.003 39.701 38.000 -0.504 0.000 1.243 221 I HN 0.170 nan 8.210 nan 0.000 0.425 222 L N 6.364 127.552 121.223 -0.058 0.000 2.333 222 L HA 0.571 4.913 4.340 0.003 0.000 0.280 222 L C -0.860 176.022 176.870 0.019 0.000 1.004 222 L CA -0.467 54.373 54.840 -0.000 0.000 0.820 222 L CB 1.817 43.874 42.059 -0.003 0.000 1.247 222 L HN 0.528 nan 8.230 nan 0.000 0.416 223 V N 4.451 124.402 119.914 0.062 0.000 2.408 223 V HA 0.230 4.352 4.120 0.003 0.000 0.267 223 V C -0.161 175.958 176.094 0.041 0.000 1.047 223 V CA -0.401 61.939 62.300 0.068 0.000 0.937 223 V CB 0.894 32.797 31.823 0.133 0.000 0.999 223 V HN 0.739 nan 8.190 nan 0.000 0.472 224 D N 4.174 124.588 120.400 0.024 0.000 2.500 224 D HA 0.104 4.746 4.640 0.003 0.000 0.219 224 D C 1.494 177.801 176.300 0.012 0.000 1.137 224 D CA 0.103 54.113 54.000 0.016 0.000 0.946 224 D CB 1.383 42.189 40.800 0.011 0.000 1.022 224 D HN 0.691 nan 8.370 nan 0.000 0.518 225 T N -0.407 114.156 114.554 0.015 0.000 2.788 225 T HA -0.140 4.211 4.350 0.003 0.000 0.268 225 T C 1.997 176.700 174.700 0.004 0.000 1.044 225 T CA 0.977 63.082 62.100 0.008 0.000 1.139 225 T CB -0.327 68.550 68.868 0.014 0.000 0.867 225 T HN 0.137 nan 8.240 nan 0.000 0.454 226 V N 2.929 122.846 119.914 0.006 0.000 2.343 226 V HA -0.151 3.971 4.120 0.003 0.000 0.247 226 V C 2.116 178.211 176.094 0.002 0.000 1.051 226 V CA 2.101 64.403 62.300 0.004 0.000 1.036 226 V CB -0.819 31.006 31.823 0.004 0.000 0.654 226 V HN 0.669 nan 8.190 nan 0.000 0.451 227 N N -0.869 117.832 118.700 0.003 0.000 2.230 227 N HA 0.087 4.829 4.740 0.003 0.000 0.202 227 N C 0.287 175.797 175.510 -0.001 0.000 1.119 227 N CA 0.365 53.416 53.050 0.002 0.000 0.851 227 N CB 0.517 39.006 38.487 0.003 0.000 0.990 227 N HN 0.276 nan 8.380 nan 0.000 0.497 228 S N 0.958 116.656 115.700 -0.003 0.000 3.614 228 S HA -0.166 4.306 4.470 0.003 0.000 0.360 228 S C -0.288 174.308 174.600 -0.007 0.000 1.023 228 S CA 1.014 59.208 58.200 -0.010 0.000 1.114 228 S CB -1.091 62.101 63.200 -0.013 0.000 0.907 228 S HN 0.514 nan 8.310 nan 0.000 0.470 229 E N -1.053 119.147 120.200 0.000 0.000 2.431 229 E HA 0.770 5.121 4.350 0.003 0.000 0.268 229 E C -0.839 175.768 176.600 0.013 0.000 0.953 229 E CA -0.999 55.406 56.400 0.008 0.000 0.810 229 E CB 2.026 31.733 29.700 0.012 0.000 1.369 229 E HN 0.121 nan 8.360 nan 0.000 0.440 230 V N 1.940 121.869 119.914 0.026 0.000 2.567 230 V HA 0.345 4.467 4.120 0.003 0.000 0.298 230 V C -1.527 174.577 176.094 0.017 0.000 1.047 230 V CA -0.549 61.763 62.300 0.020 0.000 0.880 230 V CB 1.063 32.905 31.823 0.032 0.000 1.009 230 V HN 0.486 nan 8.190 nan 0.000 0.429 231 I N 6.212 126.777 120.570 -0.008 0.000 2.532 231 I HA 0.656 4.827 4.170 0.003 0.000 0.292 231 I C 0.583 176.663 176.117 -0.061 0.000 1.014 231 I CA 0.715 62.009 61.300 -0.010 0.000 1.340 231 I CB 1.848 39.845 38.000 -0.006 0.000 1.422 231 I HN 0.840 nan 8.210 nan 0.000 0.528 232 S N 2.531 118.208 115.700 -0.038 0.000 2.569 232 S HA 0.757 5.228 4.470 0.003 0.000 0.280 232 S C -0.660 173.940 174.600 -0.001 0.000 1.111 232 S CA -0.771 57.372 58.200 -0.095 0.000 0.887 232 S CB 1.801 64.936 63.200 -0.108 0.000 1.095 232 S HN 0.525 nan 8.310 nan 0.000 0.476 233 S N 0.810 116.521 115.700 0.018 0.000 2.745 233 S HA 0.356 4.827 4.470 0.003 0.000 0.283 233 S C -1.024 173.698 174.600 0.204 0.000 1.170 233 S CA -0.463 57.802 58.200 0.108 0.000 1.119 233 S CB 0.448 63.707 63.200 0.098 0.000 1.035 233 S HN 0.780 nan 8.310 nan 0.000 0.483 234 E N 4.202 124.502 120.200 0.168 0.000 2.200 234 E HA 0.549 4.901 4.350 0.003 0.000 0.283 234 E C -1.005 175.703 176.600 0.181 0.000 1.015 234 E CA -0.507 55.960 56.400 0.111 0.000 0.819 234 E CB 0.621 30.374 29.700 0.089 0.000 1.081 234 E HN 0.703 nan 8.360 nan 0.000 0.397 235 Y N 1.389 121.706 120.300 0.028 0.000 2.829 235 Y HA 0.629 5.180 4.550 0.002 0.000 0.322 235 Y C 0.035 175.948 175.900 0.022 0.000 1.357 235 Y CA -0.901 57.212 58.100 0.021 0.000 1.081 235 Y CB 0.316 38.784 38.460 0.013 0.000 1.339 235 Y HN 0.496 nan 8.280 nan 0.000 0.469 236 A N -0.198 122.730 122.820 0.181 0.000 2.783 236 A HA -0.117 4.205 4.320 0.003 0.000 0.292 236 A C -0.343 177.240 177.584 -0.002 0.000 1.495 236 A CA 0.715 52.800 52.037 0.080 0.000 0.787 236 A CB -2.701 16.333 19.000 0.056 0.000 1.017 236 A HN 0.930 nan 8.150 nan 0.000 0.516 237 V N 0.317 120.239 119.914 0.014 0.000 2.572 237 V HA 0.427 4.549 4.120 0.003 0.000 0.291 237 V C 0.681 176.781 176.094 0.009 0.000 1.039 237 V CA 1.026 63.326 62.300 0.001 0.000 1.055 237 V CB 1.071 32.903 31.823 0.015 0.000 0.969 237 V HN 0.578 nan 8.190 nan 0.000 0.482 238 M N 6.406 126.008 119.600 0.003 0.000 2.326 238 M HA 0.587 5.069 4.480 0.003 0.000 0.292 238 M C -0.661 175.642 176.300 0.005 0.000 1.081 238 M CA -0.435 54.869 55.300 0.007 0.000 0.919 238 M CB 2.617 35.221 32.600 0.006 0.000 1.634 238 M HN 0.555 nan 8.290 nan 0.000 0.451 239 R N 1.420 121.924 120.500 0.007 0.000 2.807 239 R HA 0.760 5.102 4.340 0.003 0.000 0.276 239 R C -0.382 175.922 176.300 0.006 0.000 0.979 239 R CA -0.842 55.261 56.100 0.006 0.000 0.928 239 R CB 2.363 32.666 30.300 0.006 0.000 1.191 239 R HN 0.473 nan 8.270 nan 0.000 0.471 240 V N 0.040 119.957 119.914 0.005 0.000 3.097 240 V HA 0.164 4.286 4.120 0.003 0.000 0.223 240 V C 1.182 177.278 176.094 0.004 0.000 1.199 240 V CA 1.077 63.380 62.300 0.005 0.000 1.260 240 V CB 0.534 32.360 31.823 0.004 0.000 1.155 240 V HN 0.985 nan 8.190 nan 0.000 0.509 241 G N 2.548 111.350 108.800 0.004 0.000 3.709 241 G HA2 0.107 4.069 3.960 0.003 0.000 0.272 241 G HA3 0.107 4.069 3.960 0.003 0.000 0.272 241 G C 0.005 174.907 174.900 0.003 0.000 1.259 241 G CA -0.281 44.821 45.100 0.003 0.000 1.512 241 G HN 0.738 nan 8.290 nan 0.000 0.625 242 N N -0.817 117.885 118.700 0.003 0.000 2.402 242 N HA 0.190 4.931 4.740 0.003 0.000 0.252 242 N C 0.744 176.256 175.510 0.003 0.000 1.118 242 N CA -0.472 52.581 53.050 0.003 0.000 0.945 242 N CB 1.436 39.925 38.487 0.004 0.000 1.147 242 N HN 0.223 nan 8.380 nan 0.000 0.495 243 E N 1.039 121.241 120.200 0.002 0.000 2.331 243 E HA -0.116 4.235 4.350 0.003 0.000 0.199 243 E C -0.231 176.371 176.600 0.003 0.000 1.008 243 E CA 0.858 57.260 56.400 0.002 0.000 0.843 243 E CB 0.105 29.806 29.700 0.002 0.000 0.761 243 E HN 0.675 nan 8.360 nan 0.000 0.507 244 T N -0.456 114.100 114.554 0.003 0.000 2.889 244 T HA 0.173 4.525 4.350 0.003 0.000 0.315 244 T C -0.451 174.252 174.700 0.005 0.000 1.291 244 T CA -0.756 61.346 62.100 0.004 0.000 1.028 244 T CB 1.680 70.550 68.868 0.003 0.000 1.235 244 T HN -0.197 nan 8.240 nan 0.000 0.491 245 E N 1.065 121.269 120.200 0.006 0.000 2.416 245 E HA 0.140 4.491 4.350 0.003 0.000 0.189 245 E C 0.710 177.315 176.600 0.008 0.000 1.091 245 E CA 0.231 56.636 56.400 0.007 0.000 0.889 245 E CB 0.126 29.831 29.700 0.007 0.000 1.015 245 E HN 0.363 nan 8.360 nan 0.000 0.479 246 E N 0.017 120.221 120.200 0.006 0.000 3.029 246 E HA 0.128 4.480 4.350 0.003 0.000 0.249 246 E C -0.120 176.484 176.600 0.006 0.000 1.089 246 E CA -0.796 55.608 56.400 0.006 0.000 1.089 246 E CB -0.156 29.547 29.700 0.005 0.000 1.428 246 E HN -0.070 nan 8.360 nan 0.000 0.555 247 D N 0.543 120.947 120.400 0.006 0.000 2.648 247 D HA 0.015 4.657 4.640 0.003 0.000 0.229 247 D C -0.640 175.662 176.300 0.003 0.000 1.119 247 D CA 1.250 55.252 54.000 0.005 0.000 0.850 247 D CB 0.394 41.196 40.800 0.003 0.000 1.169 247 D HN 0.221 nan 8.370 nan 0.000 0.489 248 E N 2.642 122.844 120.200 0.003 0.000 2.380 248 E HA 0.367 4.719 4.350 0.003 0.000 0.281 248 E C 0.448 177.048 176.600 0.000 0.000 0.999 248 E CA -0.445 55.956 56.400 0.001 0.000 0.800 248 E CB 0.578 30.280 29.700 0.003 0.000 1.228 248 E HN 0.497 nan 8.360 nan 0.000 0.436 249 I N -0.146 120.423 120.570 -0.001 0.000 4.381 249 I HA -0.401 3.771 4.170 0.003 0.000 0.070 249 I C 0.421 176.535 176.117 -0.005 0.000 0.586 249 I CA 1.615 62.914 61.300 -0.002 0.000 1.055 249 I CB -1.279 36.721 38.000 0.000 0.000 0.943 249 I HN 0.607 nan 8.210 nan 0.000 0.171 250 A N 0.768 123.584 122.820 -0.007 0.000 2.565 250 A HA 0.752 5.073 4.320 0.003 0.000 0.298 250 A C -1.138 176.434 177.584 -0.019 0.000 1.062 250 A CA -0.426 51.602 52.037 -0.015 0.000 0.723 250 A CB 1.075 20.067 19.000 -0.014 0.000 1.282 250 A HN 0.248 nan 8.150 nan 0.000 0.400 251 N N 0.018 118.700 118.700 -0.031 0.000 2.405 251 N HA 0.764 5.506 4.740 0.003 0.000 0.299 251 N C -1.115 174.353 175.510 -0.071 0.000 1.075 251 N CA -0.255 52.773 53.050 -0.036 0.000 0.884 251 N CB 1.661 40.129 38.487 -0.032 0.000 1.194 251 N HN 0.556 nan 8.380 nan 0.000 0.491 252 I N 1.370 121.896 120.570 -0.073 0.000 2.418 252 I HA 0.669 4.841 4.170 0.003 0.000 0.287 252 I C -0.430 175.576 176.117 -0.184 0.000 1.008 252 I CA -0.589 60.612 61.300 -0.164 0.000 1.104 252 I CB 1.693 39.630 38.000 -0.105 0.000 1.264 252 I HN 0.478 nan 8.210 nan 0.000 0.438 253 A N 5.723 128.335 122.820 -0.346 0.000 2.430 253 A HA 0.956 5.277 4.320 0.003 0.000 0.300 253 A C -1.368 175.892 177.584 -0.541 0.000 1.124 253 A CA -0.419 51.476 52.037 -0.236 0.000 0.766 253 A CB 1.198 20.127 19.000 -0.118 0.000 1.328 253 A HN 0.493 nan 8.150 nan 0.000 0.424 254 F N 0.059 119.983 119.950 -0.044 0.000 2.588 254 F HA 0.752 5.280 4.527 0.001 0.000 0.314 254 F C 0.621 176.389 175.800 -0.055 0.000 1.069 254 F CA 0.361 58.326 58.000 -0.058 0.000 0.931 254 F CB 2.716 41.687 39.000 -0.048 0.000 1.260 254 F HN 0.966 nan 8.300 nan 0.000 0.465 255 S N 0.430 116.197 115.700 0.112 0.000 2.663 255 S HA 0.641 5.112 4.470 0.003 0.000 0.264 255 S C -1.804 172.796 174.600 0.001 0.000 1.112 255 S CA -1.055 57.170 58.200 0.040 0.000 0.823 255 S CB 0.830 64.032 63.200 0.003 0.000 1.111 255 S HN 0.497 nan 8.310 nan 0.000 0.476 256 I N 1.191 121.750 120.570 -0.018 0.000 2.354 256 I HA 0.482 4.654 4.170 0.003 0.000 0.292 256 I C -0.506 175.592 176.117 -0.031 0.000 0.989 256 I CA -0.508 60.768 61.300 -0.040 0.000 1.188 256 I CB 1.634 39.602 38.000 -0.052 0.000 1.342 256 I HN 0.511 nan 8.210 nan 0.000 0.457 257 K N 5.946 126.332 120.400 -0.023 0.000 2.471 257 K HA 0.361 4.682 4.320 0.003 0.000 0.252 257 K C -0.464 176.148 176.600 0.019 0.000 0.938 257 K CA -0.699 55.579 56.287 -0.015 0.000 0.796 257 K CB 1.842 34.320 32.500 -0.036 0.000 1.161 257 K HN 0.539 nan 8.250 nan 0.000 0.425 258 E N 2.237 122.449 120.200 0.020 0.000 2.586 258 E HA -0.318 4.033 4.350 0.003 0.000 0.259 258 E C -0.581 176.087 176.600 0.114 0.000 1.107 258 E CA 0.201 56.636 56.400 0.058 0.000 0.754 258 E CB -1.208 28.519 29.700 0.046 0.000 1.335 258 E HN 0.825 nan 8.360 nan 0.000 0.411 259 N N -2.443 116.262 118.700 0.007 0.000 2.800 259 N HA -0.208 4.533 4.740 0.003 0.000 0.250 259 N C -1.085 174.227 175.510 -0.329 0.000 1.078 259 N CA 1.541 54.494 53.050 -0.162 0.000 0.804 259 N CB -1.116 37.257 38.487 -0.190 0.000 1.135 259 N HN 0.378 nan 8.380 nan 0.000 0.565 260 Y N -0.089 120.082 120.300 -0.215 0.000 2.341 260 Y HA 0.425 4.976 4.550 0.002 0.000 0.338 260 Y C 0.546 176.308 175.900 -0.230 0.000 0.965 260 Y CA -0.657 57.319 58.100 -0.206 0.000 1.108 260 Y CB 1.448 39.835 38.460 -0.121 0.000 1.180 260 Y HN -0.227 nan 8.280 nan 0.000 0.458 261 V N 4.264 124.026 119.914 -0.255 0.000 2.557 261 V HA 0.072 4.193 4.120 0.003 0.000 0.301 261 V C 0.132 176.088 176.094 -0.230 0.000 1.026 261 V CA 0.643 62.746 62.300 -0.327 0.000 1.137 261 V CB 0.070 31.430 31.823 -0.773 0.000 0.917 261 V HN 0.838 nan 8.190 nan 0.000 0.484 262 T N 4.127 118.620 114.554 -0.102 0.000 2.893 262 T HA 0.703 5.055 4.350 0.003 0.000 0.293 262 T C -0.253 174.368 174.700 -0.132 0.000 1.027 262 T CA -0.311 61.724 62.100 -0.110 0.000 0.988 262 T CB 1.832 70.634 68.868 -0.110 0.000 1.043 262 T HN 0.893 nan 8.240 nan 0.000 0.461 263 A N 1.984 124.650 122.820 -0.257 0.000 2.288 263 A HA 0.696 5.018 4.320 0.003 0.000 0.320 263 A C 0.051 177.369 177.584 -0.442 0.000 1.217 263 A CA -0.597 51.115 52.037 -0.542 0.000 0.840 263 A CB 0.474 19.186 19.000 -0.481 0.000 1.179 263 A HN 0.697 nan 8.150 nan 0.000 0.504 264 T N 4.213 118.490 114.554 -0.461 0.000 2.788 264 T HA 0.450 4.801 4.350 0.003 0.000 0.296 264 T C -0.285 174.250 174.700 -0.276 0.000 1.009 264 T CA -0.137 61.784 62.100 -0.299 0.000 0.949 264 T CB 0.143 68.880 68.868 -0.218 0.000 0.946 264 T HN 0.418 nan 8.240 nan 0.000 0.453 265 I N 4.290 124.732 120.570 -0.214 0.000 2.339 265 I HA 0.456 4.627 4.170 0.003 0.000 0.290 265 I C 0.612 176.670 176.117 -0.099 0.000 0.994 265 I CA -0.668 60.540 61.300 -0.153 0.000 1.191 265 I CB 0.960 38.886 38.000 -0.122 0.000 1.343 265 I HN 0.653 nan 8.210 nan 0.000 0.458 266 S N 3.977 119.629 115.700 -0.080 0.000 2.599 266 S HA 0.850 5.321 4.470 0.003 0.000 0.287 266 S C -0.520 174.058 174.600 -0.037 0.000 1.105 266 S CA -0.755 57.413 58.200 -0.054 0.000 0.899 266 S CB 2.725 65.892 63.200 -0.054 0.000 1.100 266 S HN 0.603 nan 8.310 nan 0.000 0.482 267 S N 0.160 115.845 115.700 -0.025 0.000 2.537 267 S HA 0.517 4.988 4.470 0.003 0.000 0.271 267 S C 0.320 174.913 174.600 -0.012 0.000 1.148 267 S CA -0.534 57.656 58.200 -0.016 0.000 0.868 267 S CB 1.419 64.612 63.200 -0.011 0.000 1.115 267 S HN 0.666 nan 8.310 nan 0.000 0.461 268 S N 1.481 117.176 115.700 -0.010 0.000 2.395 268 S HA 0.064 4.536 4.470 0.003 0.000 0.225 268 S C 0.649 175.246 174.600 -0.005 0.000 1.027 268 S CA 0.745 58.940 58.200 -0.007 0.000 0.965 268 S CB -0.158 63.038 63.200 -0.006 0.000 0.812 268 S HN 0.834 nan 8.310 nan 0.000 0.482 269 T N 4.078 118.630 114.554 -0.004 0.000 2.784 269 T HA 0.246 4.598 4.350 0.003 0.000 0.291 269 T C 0.257 174.956 174.700 -0.001 0.000 0.942 269 T CA -0.208 61.891 62.100 -0.002 0.000 1.161 269 T CB 0.360 69.228 68.868 -0.001 0.000 0.885 269 T HN 0.230 nan 8.240 nan 0.000 0.534 270 V N 1.509 121.422 119.914 -0.001 0.000 2.715 270 V HA 0.654 4.775 4.120 0.003 0.000 0.299 270 V C 1.075 177.170 176.094 0.002 0.000 1.054 270 V CA -0.129 62.171 62.300 -0.000 0.000 1.077 270 V CB 0.169 31.991 31.823 -0.001 0.000 0.972 270 V HN 1.193 nan 8.190 nan 0.000 0.484 271 G N 3.772 112.573 108.800 0.003 0.000 2.291 271 G HA2 -0.156 3.806 3.960 0.003 0.000 0.271 271 G HA3 -0.156 3.806 3.960 0.003 0.000 0.271 271 G C -0.277 174.628 174.900 0.007 0.000 1.099 271 G CA 0.163 45.266 45.100 0.005 0.000 0.919 271 G HN 0.752 nan 8.290 nan 0.000 0.496 272 M N -0.232 119.374 119.600 0.010 0.000 2.363 272 M HA 0.506 4.987 4.480 0.003 0.000 0.343 272 M C 0.779 177.093 176.300 0.024 0.000 1.165 272 M CA -0.411 54.897 55.300 0.013 0.000 1.046 272 M CB 1.616 34.221 32.600 0.010 0.000 1.648 272 M HN 0.278 nan 8.290 nan 0.000 0.452 273 R N 0.949 121.465 120.500 0.027 0.000 2.668 273 R HA 0.834 5.176 4.340 0.003 0.000 0.279 273 R C -0.977 175.357 176.300 0.057 0.000 0.976 273 R CA -0.562 55.564 56.100 0.042 0.000 0.978 273 R CB 2.000 32.315 30.300 0.026 0.000 1.133 273 R HN 0.803 nan 8.270 nan 0.000 0.484 274 A N 1.470 124.350 122.820 0.100 0.000 2.411 274 A HA 0.616 4.938 4.320 0.003 0.000 0.285 274 A C -1.006 176.695 177.584 0.194 0.000 1.129 274 A CA -0.579 51.528 52.037 0.117 0.000 0.736 274 A CB 1.532 20.590 19.000 0.096 0.000 1.186 274 A HN 0.724 nan 8.150 nan 0.000 0.445 275 A N 2.117 125.022 122.820 0.142 0.000 2.289 275 A HA 0.675 4.997 4.320 0.003 0.000 0.298 275 A C -0.367 177.334 177.584 0.195 0.000 1.208 275 A CA -0.285 51.852 52.037 0.167 0.000 0.845 275 A CB 0.441 19.491 19.000 0.083 0.000 1.125 275 A HN 1.195 nan 8.150 nan 0.000 0.517 276 V N 2.681 122.783 119.914 0.314 0.000 2.656 276 V HA 0.639 4.761 4.120 0.003 0.000 0.307 276 V C -0.144 176.102 176.094 0.255 0.000 1.051 276 V CA -0.655 61.789 62.300 0.240 0.000 0.893 276 V CB 1.902 33.822 31.823 0.162 0.000 0.999 276 V HN 0.947 nan 8.190 nan 0.000 0.426 277 K N 3.079 123.578 120.400 0.164 0.000 2.581 277 K HA 0.621 4.943 4.320 0.003 0.000 0.249 277 K C -1.833 174.831 176.600 0.106 0.000 0.966 277 K CA -0.504 55.866 56.287 0.138 0.000 0.811 277 K CB 2.307 34.866 32.500 0.097 0.000 1.223 277 K HN 0.452 nan 8.250 nan 0.000 0.438 278 V N 6.937 126.915 119.914 0.107 0.000 2.385 278 V HA 0.180 4.302 4.120 0.003 0.000 0.269 278 V C 1.102 177.210 176.094 0.023 0.000 1.043 278 V CA -0.305 62.037 62.300 0.071 0.000 0.906 278 V CB 0.741 32.615 31.823 0.085 0.000 0.995 278 V HN 0.780 nan 8.190 nan 0.000 0.467 279 I N 1.910 122.483 120.570 0.006 0.000 3.956 279 I HA 0.736 4.908 4.170 0.003 0.000 0.333 279 I C 0.615 176.711 176.117 -0.035 0.000 1.302 279 I CA 0.120 61.415 61.300 -0.007 0.000 1.122 279 I CB 0.384 38.388 38.000 0.006 0.000 1.013 279 I HN 0.529 nan 8.210 nan 0.000 0.405 280 A N 1.085 123.865 122.820 -0.066 0.000 2.605 280 A HA 0.744 5.066 4.320 0.003 0.000 0.294 280 A C -0.365 177.110 177.584 -0.181 0.000 1.062 280 A CA 0.041 52.020 52.037 -0.098 0.000 0.682 280 A CB 1.175 20.145 19.000 -0.051 0.000 1.278 280 A HN 0.325 nan 8.150 nan 0.000 0.410 281 T N -1.257 113.156 114.554 -0.235 0.000 2.868 281 T HA 0.755 5.107 4.350 0.003 0.000 0.306 281 T C -0.926 173.668 174.700 -0.177 0.000 1.224 281 T CA -0.558 61.329 62.100 -0.355 0.000 1.012 281 T CB 1.852 70.174 68.868 -0.911 0.000 1.221 281 T HN 1.102 nan 8.240 nan 0.000 0.499 282 Q N 0.468 120.210 119.800 -0.096 0.000 2.289 282 Q HA 0.563 4.905 4.340 0.003 0.000 0.270 282 Q C -1.734 174.307 176.000 0.069 0.000 1.038 282 Q CA -0.716 55.085 55.803 -0.004 0.000 0.812 282 Q CB 1.869 30.603 28.738 -0.007 0.000 1.300 282 Q HN 0.766 nan 8.270 nan 0.000 0.427 283 K N 5.118 125.567 120.400 0.082 0.000 2.463 283 K HA 0.415 4.737 4.320 0.003 0.000 0.255 283 K C -1.019 175.596 176.600 0.026 0.000 0.942 283 K CA -0.630 55.700 56.287 0.071 0.000 0.814 283 K CB 1.024 33.570 32.500 0.076 0.000 1.122 283 K HN 0.699 nan 8.250 nan 0.000 0.425 284 I N 4.062 124.640 120.570 0.014 0.000 2.587 284 I HA 0.043 4.215 4.170 0.003 0.000 0.284 284 I C 0.980 177.093 176.117 -0.007 0.000 1.134 284 I CA 0.348 61.650 61.300 0.003 0.000 1.410 284 I CB 0.807 38.808 38.000 0.003 0.000 1.392 284 I HN 0.795 nan 8.210 nan 0.000 0.545 285 G N 5.586 114.380 108.800 -0.010 0.000 2.890 285 G HA2 0.572 4.534 3.960 0.003 0.000 0.189 285 G HA3 0.572 4.534 3.960 0.003 0.000 0.189 285 G C -0.599 174.290 174.900 -0.019 0.000 1.342 285 G CA -0.399 44.690 45.100 -0.019 0.000 1.026 285 G HN 0.312 nan 8.290 nan 0.000 0.579 286 V N 1.149 121.049 119.914 -0.024 0.000 2.439 286 V HA 0.574 4.696 4.120 0.003 0.000 0.282 286 V C 0.905 176.986 176.094 -0.022 0.000 1.039 286 V CA -0.726 61.560 62.300 -0.022 0.000 0.913 286 V CB 0.779 32.586 31.823 -0.026 0.000 0.983 286 V HN 0.946 nan 8.190 nan 0.000 0.460 287 A N 4.612 127.422 122.820 -0.017 0.000 2.531 287 A HA 0.406 4.728 4.320 0.003 0.000 0.236 287 A C 0.391 177.964 177.584 -0.018 0.000 1.062 287 A CA 0.365 52.394 52.037 -0.015 0.000 0.760 287 A CB -0.233 18.760 19.000 -0.011 0.000 0.995 287 A HN 1.044 nan 8.150 nan 0.000 0.501 288 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 288 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 288 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 288 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481