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 1yf1_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFVHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.228 63.200 0.046 0.000 0.593 2 L N 0.716 121.992 121.223 0.088 0.000 2.599 2 L HA 0.383 4.723 4.340 0.000 0.000 0.230 2 L C 0.941 177.881 176.870 0.117 0.000 1.141 2 L CA -0.009 54.886 54.840 0.092 0.000 0.877 2 L CB -0.390 41.749 42.059 0.132 0.000 1.009 2 L HN 0.637 nan 8.230 nan 0.000 0.447 3 I N 1.323 121.962 120.570 0.114 0.000 2.845 3 I HA -0.161 4.009 4.170 0.000 0.000 0.296 3 I C 1.141 177.304 176.117 0.076 0.000 1.216 3 I CA 0.478 61.842 61.300 0.106 0.000 1.438 3 I CB -0.155 37.890 38.000 0.075 0.000 1.342 3 I HN 0.319 nan 8.210 nan 0.000 0.577 4 N N 2.712 121.460 118.700 0.080 0.000 2.741 4 N HA -0.203 4.537 4.740 0.000 0.000 0.250 4 N C -0.583 174.946 175.510 0.033 0.000 1.115 4 N CA 1.285 54.367 53.050 0.054 0.000 0.724 4 N CB -1.156 37.357 38.487 0.043 0.000 1.090 4 N HN 0.991 nan 8.380 nan 0.000 0.558 5 T N -3.216 111.357 114.554 0.033 0.000 2.942 5 T HA 0.495 4.845 4.350 0.000 0.000 0.289 5 T C -0.163 174.528 174.700 -0.017 0.000 1.044 5 T CA -0.978 61.120 62.100 -0.003 0.000 1.023 5 T CB 2.248 71.102 68.868 -0.022 0.000 1.123 5 T HN 0.315 nan 8.240 nan 0.000 0.512 6 K N 1.806 122.180 120.400 -0.044 0.000 2.174 6 K HA 0.460 4.780 4.320 0.000 0.000 0.275 6 K C 0.529 177.060 176.600 -0.115 0.000 1.015 6 K CA -1.050 55.204 56.287 -0.055 0.000 0.933 6 K CB 0.463 32.934 32.500 -0.048 0.000 1.025 6 K HN 0.744 nan 8.250 nan 0.000 0.463 7 I N 0.737 121.233 120.570 -0.124 0.000 2.692 7 I HA 0.112 4.282 4.170 0.000 0.000 0.284 7 I C -0.262 175.726 176.117 -0.215 0.000 1.159 7 I CA -0.373 60.763 61.300 -0.274 0.000 1.423 7 I CB 0.489 38.349 38.000 -0.233 0.000 1.380 7 I HN 0.420 nan 8.210 nan 0.000 0.580 8 K N 5.576 125.785 120.400 -0.317 0.000 2.295 8 K HA 0.339 4.659 4.320 0.000 0.000 0.270 8 K C -2.251 174.325 176.600 -0.040 0.000 1.011 8 K CA -1.265 54.913 56.287 -0.181 0.000 0.953 8 K CB 0.124 32.491 32.500 -0.220 0.000 0.956 8 K HN 0.453 nan 8.250 nan 0.000 0.477 9 P HA 0.035 nan 4.420 nan 0.000 0.269 9 P C -1.070 176.309 177.300 0.132 0.000 1.215 9 P CA 0.086 63.200 63.100 0.024 0.000 0.780 9 P CB 0.356 32.026 31.700 -0.050 0.000 0.898 10 F N -1.350 118.555 119.950 -0.074 0.000 2.711 10 F HA 0.731 5.258 4.527 0.000 0.000 0.313 10 F C -1.232 174.547 175.800 -0.035 0.000 1.141 10 F CA -1.168 56.800 58.000 -0.054 0.000 0.941 10 F CB 1.924 40.897 39.000 -0.045 0.000 1.349 10 F HN 0.041 nan 8.300 nan 0.000 0.464 11 K N 2.107 122.552 120.400 0.073 0.000 2.695 11 K HA 0.466 4.786 4.320 0.000 0.000 0.255 11 K C -2.195 174.459 176.600 0.090 0.000 1.016 11 K CA -0.472 55.798 56.287 -0.029 0.000 0.928 11 K CB 1.315 33.776 32.500 -0.065 0.000 1.235 11 K HN 0.936 nan 8.250 nan 0.000 0.467 12 N N 1.322 120.099 118.700 0.129 0.000 2.321 12 N HA 0.309 5.049 4.740 0.000 0.000 0.290 12 N C -1.520 173.972 175.510 -0.030 0.000 1.212 12 N CA -0.867 52.234 53.050 0.084 0.000 0.767 12 N CB 1.547 40.139 38.487 0.176 0.000 1.494 12 N HN 0.313 nan 8.380 nan 0.000 0.479 13 Q N 0.650 120.343 119.800 -0.178 0.000 2.235 13 Q HA 0.753 5.093 4.340 0.000 0.000 0.250 13 Q C -0.828 175.004 176.000 -0.281 0.000 0.909 13 Q CA -0.458 55.074 55.803 -0.451 0.000 0.910 13 Q CB 1.654 29.675 28.738 -1.194 0.000 1.223 13 Q HN 0.710 nan 8.270 nan 0.000 0.432 14 A N 1.957 124.685 122.820 -0.155 0.000 2.527 14 A HA 0.765 5.085 4.320 0.000 0.000 0.293 14 A C -1.722 176.030 177.584 0.280 0.000 1.117 14 A CA -0.628 51.482 52.037 0.123 0.000 0.723 14 A CB 1.354 20.465 19.000 0.185 0.000 1.313 14 A HN 0.564 nan 8.150 nan 0.000 0.411 15 F N 0.700 120.808 119.950 0.262 0.000 2.449 15 F HA 0.657 5.184 4.527 0.000 0.000 0.342 15 F C -0.043 175.829 175.800 0.121 0.000 1.127 15 F CA -0.328 57.859 58.000 0.311 0.000 0.975 15 F CB 1.487 40.705 39.000 0.363 0.000 1.146 15 F HN 0.456 nan 8.300 nan 0.000 0.444 16 K N 7.058 127.054 120.400 -0.672 0.000 2.626 16 K HA 0.216 4.536 4.320 0.000 0.000 0.223 16 K C -0.762 175.381 176.600 -0.762 0.000 0.992 16 K CA -0.570 55.404 56.287 -0.521 0.000 1.024 16 K CB 0.266 32.642 32.500 -0.207 0.000 1.225 16 K HN 0.897 nan 8.250 nan 0.000 0.498 17 N N 2.849 121.003 118.700 -0.910 0.000 2.767 17 N HA -0.316 4.424 4.740 0.000 0.000 0.304 17 N C 0.522 175.753 175.510 -0.465 0.000 1.141 17 N CA 0.497 53.198 53.050 -0.582 0.000 0.772 17 N CB -0.692 37.677 38.487 -0.196 0.000 0.993 17 N HN 0.976 nan 8.380 nan 0.000 0.579 18 G N 0.743 109.232 108.800 -0.519 0.000 3.079 18 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 18 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 18 G C -0.204 174.514 174.900 -0.303 0.000 1.335 18 G CA 0.322 45.303 45.100 -0.197 0.000 0.822 18 G HN 0.602 nan 8.290 nan 0.000 0.545 19 E N 0.884 120.863 120.200 -0.369 0.000 2.313 19 E HA 0.629 4.979 4.350 0.000 0.000 0.272 19 E C -0.674 175.845 176.600 -0.135 0.000 1.038 19 E CA -0.564 55.696 56.400 -0.234 0.000 0.863 19 E CB 0.866 30.489 29.700 -0.128 0.000 1.060 19 E HN 0.152 nan 8.360 nan 0.000 0.402 20 F N 1.728 121.673 119.950 -0.010 0.000 2.404 20 F HA 0.449 4.976 4.527 -0.000 0.000 0.339 20 F C 0.726 176.513 175.800 -0.023 0.000 1.105 20 F CA -1.257 56.768 58.000 0.041 0.000 1.087 20 F CB 0.508 39.577 39.000 0.115 0.000 1.143 20 F HN 0.272 nan 8.300 nan 0.000 0.491 21 I N -1.002 119.660 120.570 0.152 0.000 3.074 21 I HA 0.555 4.725 4.170 0.000 0.000 0.310 21 I C -1.070 175.052 176.117 0.009 0.000 1.153 21 I CA -1.041 60.298 61.300 0.066 0.000 0.993 21 I CB 2.500 40.534 38.000 0.057 0.000 1.237 21 I HN 0.479 nan 8.210 nan 0.000 0.443 22 E N 2.937 123.138 120.200 0.001 0.000 2.134 22 E HA 0.566 4.916 4.350 0.000 0.000 0.278 22 E C -1.632 174.968 176.600 -0.002 0.000 0.959 22 E CA -0.644 55.740 56.400 -0.027 0.000 0.783 22 E CB 1.931 31.606 29.700 -0.041 0.000 1.095 22 E HN 0.562 nan 8.360 nan 0.000 0.399 23 V N 3.711 123.638 119.914 0.021 0.000 2.667 23 V HA 0.505 4.625 4.120 0.000 0.000 0.308 23 V C 0.377 176.378 176.094 -0.156 0.000 1.048 23 V CA -0.466 61.849 62.300 0.025 0.000 0.928 23 V CB 1.615 33.545 31.823 0.178 0.000 1.004 23 V HN 0.928 nan 8.190 nan 0.000 0.444 24 T N -0.764 113.550 114.554 -0.401 0.000 2.696 24 T HA 0.381 4.731 4.350 0.000 0.000 0.291 24 T C 0.644 174.695 174.700 -1.082 0.000 1.095 24 T CA -0.178 61.364 62.100 -0.930 0.000 1.026 24 T CB 1.871 70.446 68.868 -0.487 0.000 1.390 24 T HN 0.647 nan 8.240 nan 0.000 0.513 25 E N 0.697 120.248 120.200 -1.082 0.000 2.347 25 E HA -0.079 4.271 4.350 0.000 0.000 0.196 25 E C 1.296 177.796 176.600 -0.167 0.000 1.008 25 E CA 0.854 57.034 56.400 -0.368 0.000 0.852 25 E CB -0.356 29.265 29.700 -0.131 0.000 0.783 25 E HN 0.705 nan 8.360 nan 0.000 0.505 26 K N 1.063 121.336 120.400 -0.212 0.000 2.147 26 K HA -0.113 4.207 4.320 0.000 0.000 0.205 26 K C 1.538 178.107 176.600 -0.051 0.000 1.049 26 K CA 1.693 57.916 56.287 -0.105 0.000 0.936 26 K CB -0.063 32.373 32.500 -0.106 0.000 0.722 26 K HN 0.118 nan 8.250 nan 0.000 0.446 27 D N -0.640 119.724 120.400 -0.060 0.000 2.264 27 D HA -0.111 4.529 4.640 0.000 0.000 0.208 27 D C 1.707 178.071 176.300 0.106 0.000 0.966 27 D CA 1.517 55.537 54.000 0.033 0.000 0.864 27 D CB -0.045 40.791 40.800 0.061 0.000 0.933 27 D HN 0.378 nan 8.370 nan 0.000 0.499 28 T N -2.271 112.338 114.554 0.091 0.000 3.054 28 T HA 0.053 4.403 4.350 0.000 0.000 0.259 28 T C 0.771 175.537 174.700 0.110 0.000 1.092 28 T CA -0.188 62.011 62.100 0.164 0.000 1.121 28 T CB -0.134 68.876 68.868 0.237 0.000 0.912 28 T HN -0.029 nan 8.240 nan 0.000 0.489 29 E N 1.120 121.356 120.200 0.060 0.000 2.452 29 E HA 0.372 4.722 4.350 0.000 0.000 0.261 29 E C 1.336 177.958 176.600 0.035 0.000 0.987 29 E CA 0.766 57.183 56.400 0.030 0.000 0.926 29 E CB 0.085 29.791 29.700 0.009 0.000 0.934 29 E HN 0.501 nan 8.360 nan 0.000 0.452 30 G N 3.060 111.869 108.800 0.016 0.000 2.320 30 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 30 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 30 G C 0.372 175.308 174.900 0.060 0.000 1.033 30 G CA -0.042 45.078 45.100 0.032 0.000 0.620 30 G HN 0.405 nan 8.290 nan 0.000 0.517 31 R N -0.891 119.655 120.500 0.077 0.000 2.797 31 R HA 0.598 4.938 4.340 0.000 0.000 0.251 31 R C -0.804 175.556 176.300 0.101 0.000 1.107 31 R CA -0.854 55.332 56.100 0.142 0.000 1.084 31 R CB 0.519 30.919 30.300 0.167 0.000 1.205 31 R HN 0.169 nan 8.270 nan 0.000 0.515 32 W N 0.242 121.602 121.300 0.100 0.000 2.390 32 W HA 0.322 4.982 4.660 0.000 0.000 0.312 32 W C -0.100 176.497 176.519 0.129 0.000 1.123 32 W CA 0.225 57.638 57.345 0.113 0.000 1.202 32 W CB 1.368 30.878 29.460 0.082 0.000 1.251 32 W HN 0.334 nan 8.180 nan 0.000 0.511 33 S N 1.493 117.371 115.700 0.296 0.000 2.600 33 S HA 0.767 5.237 4.470 0.000 0.000 0.300 33 S C -1.144 173.597 174.600 0.235 0.000 1.087 33 S CA -0.926 57.431 58.200 0.260 0.000 0.965 33 S CB 1.976 65.365 63.200 0.315 0.000 1.089 33 S HN 0.131 nan 8.310 nan 0.000 0.496 34 V N 2.304 122.261 119.914 0.071 0.000 2.525 34 V HA 0.452 4.572 4.120 0.000 0.000 0.299 34 V C -1.605 174.459 176.094 -0.050 0.000 1.034 34 V CA -0.519 61.843 62.300 0.103 0.000 0.863 34 V CB 1.042 32.903 31.823 0.064 0.000 0.999 34 V HN 0.844 nan 8.190 nan 0.000 0.423 35 F N 5.063 125.093 119.950 0.134 0.000 2.334 35 F HA 0.468 4.995 4.527 0.000 0.000 0.367 35 F C -0.173 175.658 175.800 0.052 0.000 1.115 35 F CA -0.413 57.566 58.000 -0.034 0.000 1.116 35 F CB 1.166 39.957 39.000 -0.348 0.000 1.230 35 F HN 0.455 nan 8.300 nan 0.000 0.484 36 F N 5.528 125.458 119.950 -0.033 0.000 2.309 36 F HA 0.456 4.983 4.527 0.000 0.000 0.366 36 F C -0.740 175.122 175.800 0.103 0.000 1.104 36 F CA -1.084 56.947 58.000 0.053 0.000 1.179 36 F CB -0.153 38.822 39.000 -0.042 0.000 1.437 36 F HN 0.169 nan 8.300 nan 0.000 0.528 37 F N 5.278 125.176 119.950 -0.086 0.000 2.389 37 F HA 0.382 4.909 4.527 0.000 0.000 0.337 37 F C -0.249 175.528 175.800 -0.039 0.000 1.112 37 F CA -0.079 57.904 58.000 -0.027 0.000 1.192 37 F CB 0.630 39.609 39.000 -0.035 0.000 1.185 37 F HN 0.442 nan 8.300 nan 0.000 0.552 38 Y N 0.472 120.855 120.300 0.139 0.000 2.624 38 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 38 Y C -2.797 173.182 175.900 0.132 0.000 1.155 38 Y CA -2.607 55.552 58.100 0.098 0.000 1.046 38 Y CB 0.716 39.274 38.460 0.164 0.000 1.316 38 Y HN 0.213 nan 8.280 nan 0.000 0.457 39 P HA 0.039 nan 4.420 nan 0.000 0.213 39 P C -0.347 176.951 177.300 -0.004 0.000 1.170 39 P CA 2.874 66.011 63.100 0.061 0.000 0.898 39 P CB 0.151 31.914 31.700 0.104 0.000 0.787 40 A N -2.314 120.577 122.820 0.119 0.000 2.586 40 A HA 0.470 4.790 4.320 0.000 0.000 0.291 40 A C -1.629 175.956 177.584 0.002 0.000 1.062 40 A CA -0.646 51.407 52.037 0.027 0.000 0.666 40 A CB 0.280 19.265 19.000 -0.026 0.000 1.281 40 A HN -0.153 nan 8.150 nan 0.000 0.421 41 D N -0.680 119.532 120.400 -0.312 0.000 2.348 41 D HA 0.628 5.268 4.640 0.000 0.000 0.249 41 D C 0.253 175.991 176.300 -0.937 0.000 1.110 41 D CA 0.100 53.285 54.000 -1.358 0.000 0.967 41 D CB 0.006 40.206 40.800 -1.000 0.000 1.139 41 D HN 0.539 nan 8.370 nan 0.000 0.466 42 F N -1.704 117.437 119.950 -1.348 0.000 3.100 42 F HA -0.273 4.254 4.527 0.000 0.000 0.284 42 F C 0.972 176.745 175.800 -0.044 0.000 0.875 42 F CA 0.655 58.454 58.000 -0.334 0.000 1.039 42 F CB -2.181 36.673 39.000 -0.243 0.000 1.111 42 F HN 0.228 nan 8.300 nan 0.000 0.575 43 T N -3.122 111.490 114.554 0.096 0.000 2.874 43 T HA 0.419 4.769 4.350 0.000 0.000 0.281 43 T C 0.680 175.599 174.700 0.366 0.000 0.994 43 T CA -0.697 61.458 62.100 0.092 0.000 1.015 43 T CB 0.922 69.834 68.868 0.074 0.000 1.028 43 T HN -0.007 nan 8.240 nan 0.000 0.523 44 F N 0.319 120.346 119.950 0.128 0.000 2.804 44 F HA 0.268 4.795 4.527 0.000 0.000 0.303 44 F C 0.907 176.772 175.800 0.109 0.000 1.154 44 F CA -1.328 56.742 58.000 0.118 0.000 1.401 44 F CB -1.333 37.720 39.000 0.088 0.000 1.106 44 F HN 0.259 nan 8.300 nan 0.000 0.568 45 V N -1.191 118.897 119.914 0.290 0.000 3.403 45 V HA 0.061 4.181 4.120 0.000 0.000 0.305 45 V C 0.528 176.737 176.094 0.192 0.000 1.060 45 V CA -1.175 61.248 62.300 0.205 0.000 1.053 45 V CB 1.467 33.393 31.823 0.171 0.000 1.198 45 V HN 0.024 nan 8.190 nan 0.000 0.447 46 C N 2.647 122.032 119.300 0.141 0.000 2.349 46 C HA 0.306 4.766 4.460 0.000 0.000 0.348 46 C C -1.071 173.977 174.990 0.096 0.000 1.223 46 C CA -0.653 58.428 59.018 0.105 0.000 1.746 46 C CB -0.001 27.782 27.740 0.072 0.000 2.360 46 C HN 0.735 nan 8.230 nan 0.000 0.533 47 P HA -0.021 nan 4.420 nan 0.000 0.250 47 P C 1.310 178.573 177.300 -0.061 0.000 1.239 47 P CA 0.824 63.914 63.100 -0.016 0.000 0.756 47 P CB -0.045 31.556 31.700 -0.165 0.000 1.013 48 T N -0.505 114.044 114.554 -0.009 0.000 2.635 48 T HA -0.222 4.128 4.350 0.000 0.000 0.267 48 T C 1.573 176.266 174.700 -0.012 0.000 1.040 48 T CA 1.378 63.470 62.100 -0.013 0.000 1.156 48 T CB -0.526 68.352 68.868 0.018 0.000 0.863 48 T HN 0.368 nan 8.240 nan 0.000 0.430 49 E N 0.545 120.774 120.200 0.047 0.000 2.086 49 E HA -0.145 4.205 4.350 0.000 0.000 0.200 49 E C 2.242 178.788 176.600 -0.090 0.000 1.012 49 E CA 1.117 57.577 56.400 0.099 0.000 0.812 49 E CB -0.322 29.565 29.700 0.311 0.000 0.743 49 E HN 0.427 nan 8.360 nan 0.000 0.453 50 L N -0.170 120.984 121.223 -0.114 0.000 2.072 50 L HA -0.065 4.275 4.340 0.000 0.000 0.205 50 L C 2.591 179.345 176.870 -0.193 0.000 1.079 50 L CA 1.054 55.743 54.840 -0.252 0.000 0.752 50 L CB -0.576 41.334 42.059 -0.249 0.000 0.906 50 L HN 0.225 nan 8.230 nan 0.000 0.436 51 G N -0.129 108.566 108.800 -0.175 0.000 2.440 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 51 G C 1.075 175.928 174.900 -0.079 0.000 1.154 51 G CA 1.039 46.049 45.100 -0.150 0.000 0.767 51 G HN 0.326 nan 8.290 nan 0.000 0.552 52 D N 0.446 120.811 120.400 -0.059 0.000 2.123 52 D HA -0.121 4.519 4.640 0.000 0.000 0.196 52 D C 2.730 179.070 176.300 0.066 0.000 0.992 52 D CA 0.994 55.005 54.000 0.018 0.000 0.833 52 D CB -0.731 40.068 40.800 -0.002 0.000 0.954 52 D HN 0.238 nan 8.370 nan 0.000 0.455 53 V N 1.520 121.381 119.914 -0.088 0.000 2.332 53 V HA -0.272 3.848 4.120 0.000 0.000 0.248 53 V C 2.581 178.772 176.094 0.162 0.000 1.055 53 V CA 1.859 64.107 62.300 -0.087 0.000 1.038 53 V CB -0.943 30.654 31.823 -0.376 0.000 0.651 53 V HN 0.223 nan 8.190 nan 0.000 0.450 54 A N -0.029 122.884 122.820 0.155 0.000 1.908 54 A HA -0.271 4.049 4.320 0.000 0.000 0.218 54 A C 1.970 179.623 177.584 0.114 0.000 1.181 54 A CA 1.997 54.083 52.037 0.081 0.000 0.627 54 A CB -0.706 18.211 19.000 -0.138 0.000 0.818 54 A HN 0.535 nan 8.150 nan 0.000 0.445 55 D N -0.703 119.754 120.400 0.094 0.000 2.228 55 D HA -0.148 4.492 4.640 0.000 0.000 0.203 55 D C 0.879 177.154 176.300 -0.042 0.000 0.988 55 D CA 1.470 55.483 54.000 0.022 0.000 0.864 55 D CB -0.318 40.482 40.800 0.000 0.000 0.928 55 D HN 0.713 nan 8.370 nan 0.000 0.469 56 H N -1.991 117.107 119.070 0.047 0.000 2.594 56 H HA 0.110 4.666 4.556 0.000 0.000 0.279 56 H C 0.995 176.388 175.328 0.108 0.000 1.042 56 H CA -0.343 55.734 56.048 0.048 0.000 1.177 56 H CB -0.058 29.716 29.762 0.020 0.000 1.524 56 H HN 0.035 nan 8.280 nan 0.000 0.537 57 Y N 2.074 122.432 120.300 0.096 0.000 2.256 57 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 57 Y C 1.900 177.818 175.900 0.030 0.000 1.155 57 Y CA 1.303 59.447 58.100 0.073 0.000 1.203 57 Y CB 0.114 38.623 38.460 0.081 0.000 0.980 57 Y HN 0.205 nan 8.280 nan 0.000 0.530 58 E N 0.226 120.451 120.200 0.042 0.000 2.019 58 E HA -0.334 4.016 4.350 0.000 0.000 0.208 58 E C 2.148 178.693 176.600 -0.091 0.000 1.030 58 E CA 1.822 58.190 56.400 -0.054 0.000 0.856 58 E CB -0.649 29.030 29.700 -0.034 0.000 0.781 58 E HN 0.649 nan 8.360 nan 0.000 0.471 59 E N 0.698 120.873 120.200 -0.040 0.000 2.049 59 E HA -0.218 4.132 4.350 0.000 0.000 0.198 59 E C 2.498 179.064 176.600 -0.056 0.000 1.007 59 E CA 1.315 57.694 56.400 -0.035 0.000 0.809 59 E CB -0.262 29.443 29.700 0.010 0.000 0.749 59 E HN 0.135 nan 8.360 nan 0.000 0.450 60 L N 0.379 121.582 121.223 -0.033 0.000 2.021 60 L HA -0.280 4.060 4.340 0.000 0.000 0.215 60 L C 2.908 179.694 176.870 -0.140 0.000 1.074 60 L CA 1.730 56.539 54.840 -0.052 0.000 0.760 60 L CB -0.458 41.611 42.059 0.016 0.000 0.889 60 L HN 0.257 nan 8.230 nan 0.000 0.433 61 Q N 0.154 119.779 119.800 -0.292 0.000 2.124 61 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 61 Q C 2.079 177.972 176.000 -0.179 0.000 0.977 61 Q CA 1.613 57.209 55.803 -0.346 0.000 0.850 61 Q CB -0.003 28.400 28.738 -0.559 0.000 0.901 61 Q HN 0.354 nan 8.270 nan 0.000 0.429 62 K N -0.358 119.959 120.400 -0.139 0.000 2.026 62 K HA -0.092 4.228 4.320 0.000 0.000 0.208 62 K C 1.670 178.226 176.600 -0.073 0.000 1.048 62 K CA 1.237 57.470 56.287 -0.090 0.000 0.929 62 K CB -0.258 32.199 32.500 -0.073 0.000 0.713 62 K HN 0.214 nan 8.250 nan 0.000 0.439 63 L N 0.806 121.982 121.223 -0.079 0.000 2.700 63 L HA -0.001 4.339 4.340 0.000 0.000 0.240 63 L C 0.853 177.684 176.870 -0.065 0.000 1.162 63 L CA 0.401 55.190 54.840 -0.087 0.000 0.874 63 L CB -0.802 41.193 42.059 -0.106 0.000 1.001 63 L HN 0.460 nan 8.230 nan 0.000 0.447 64 G N 0.178 108.958 108.800 -0.034 0.000 2.249 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 64 G C -0.032 174.922 174.900 0.090 0.000 1.036 64 G CA 0.194 45.309 45.100 0.027 0.000 0.824 64 G HN 0.169 nan 8.290 nan 0.000 0.504 65 V N 0.699 120.636 119.914 0.038 0.000 2.417 65 V HA 0.472 4.592 4.120 0.000 0.000 0.291 65 V C -0.048 176.060 176.094 0.023 0.000 1.024 65 V CA -1.026 61.331 62.300 0.094 0.000 0.861 65 V CB 1.820 33.687 31.823 0.074 0.000 0.985 65 V HN 0.300 nan 8.190 nan 0.000 0.436 66 D N 2.542 122.959 120.400 0.027 0.000 2.268 66 D HA 0.604 5.244 4.640 0.000 0.000 0.249 66 D C -0.883 175.276 176.300 -0.236 0.000 1.008 66 D CA -0.203 53.733 54.000 -0.106 0.000 0.939 66 D CB 2.759 43.436 40.800 -0.204 0.000 1.170 66 D HN 0.260 nan 8.370 nan 0.000 0.468 67 V N 1.943 121.634 119.914 -0.372 0.000 2.483 67 V HA 0.265 4.385 4.120 0.000 0.000 0.297 67 V C -1.264 174.398 176.094 -0.721 0.000 1.027 67 V CA -0.737 61.257 62.300 -0.510 0.000 0.855 67 V CB 1.095 32.566 31.823 -0.588 0.000 0.995 67 V HN 0.403 nan 8.190 nan 0.000 0.424 68 Y N 2.509 122.591 120.300 -0.363 0.000 2.376 68 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 68 Y C 0.760 176.535 175.900 -0.209 0.000 0.970 68 Y CA -0.669 57.267 58.100 -0.273 0.000 1.248 68 Y CB 1.842 40.035 38.460 -0.444 0.000 1.117 68 Y HN 0.665 nan 8.280 nan 0.000 0.476 69 S N 1.838 117.576 115.700 0.064 0.000 2.586 69 S HA 0.825 5.295 4.470 0.000 0.000 0.274 69 S C -0.571 174.133 174.600 0.173 0.000 1.281 69 S CA -0.614 57.703 58.200 0.195 0.000 1.035 69 S CB 1.581 65.001 63.200 0.366 0.000 0.962 69 S HN 0.330 nan 8.310 nan 0.000 0.512 70 V N 1.777 121.711 119.914 0.034 0.000 2.760 70 V HA 0.843 4.963 4.120 0.000 0.000 0.309 70 V C -0.226 175.721 176.094 -0.245 0.000 1.077 70 V CA -0.457 61.749 62.300 -0.156 0.000 0.910 70 V CB 1.665 33.066 31.823 -0.702 0.000 1.008 70 V HN 1.209 nan 8.190 nan 0.000 0.424 71 S N 1.371 116.985 115.700 -0.144 0.000 2.607 71 S HA 0.470 4.940 4.470 0.000 0.000 0.273 71 S C 0.324 174.904 174.600 -0.033 0.000 1.148 71 S CA 0.177 58.196 58.200 -0.301 0.000 0.833 71 S CB 2.139 64.930 63.200 -0.682 0.000 1.130 71 S HN 1.169 nan 8.310 nan 0.000 0.470 72 T N -0.594 113.939 114.554 -0.035 0.000 3.366 72 T HA 0.264 4.614 4.350 0.000 0.000 0.249 72 T C -0.168 174.523 174.700 -0.015 0.000 1.028 72 T CA -0.190 61.910 62.100 0.001 0.000 0.938 72 T CB -0.755 68.116 68.868 0.005 0.000 1.046 72 T HN 0.524 nan 8.240 nan 0.000 0.587 73 D N 2.835 123.220 120.400 -0.025 0.000 2.294 73 D HA 0.285 4.925 4.640 0.000 0.000 0.250 73 D C 0.601 176.785 176.300 -0.194 0.000 1.058 73 D CA -0.034 53.926 54.000 -0.066 0.000 0.950 73 D CB 1.906 42.713 40.800 0.011 0.000 1.158 73 D HN 0.476 nan 8.370 nan 0.000 0.453 74 T N -1.347 113.116 114.554 -0.151 0.000 2.868 74 T HA 0.040 4.390 4.350 0.000 0.000 0.292 74 T C 1.619 176.110 174.700 -0.348 0.000 1.028 74 T CA -0.450 61.565 62.100 -0.141 0.000 1.059 74 T CB 0.659 69.529 68.868 0.003 0.000 0.991 74 T HN 0.427 nan 8.240 nan 0.000 0.531 75 H N 0.689 119.483 119.070 -0.461 0.000 2.518 75 H HA -0.060 4.496 4.556 0.000 0.000 0.289 75 H C 1.432 176.593 175.328 -0.279 0.000 1.051 75 H CA 1.044 56.835 56.048 -0.429 0.000 1.280 75 H CB -0.855 28.570 29.762 -0.562 0.000 1.380 75 H HN 0.701 nan 8.280 nan 0.000 0.566 76 F N 1.046 120.665 119.950 -0.551 0.000 2.146 76 F HA -0.119 4.408 4.527 0.000 0.000 0.298 76 F C 2.754 178.550 175.800 -0.006 0.000 1.096 76 F CA 0.879 58.747 58.000 -0.220 0.000 1.275 76 F CB -0.256 38.595 39.000 -0.248 0.000 1.008 76 F HN -0.010 nan 8.300 nan 0.000 0.480 77 V N -0.588 119.428 119.914 0.171 0.000 2.427 77 V HA -0.288 3.832 4.120 0.000 0.000 0.248 77 V C 2.293 178.616 176.094 0.381 0.000 1.051 77 V CA 1.808 64.267 62.300 0.265 0.000 1.048 77 V CB -0.761 31.175 31.823 0.188 0.000 0.666 77 V HN 0.326 nan 8.190 nan 0.000 0.456 78 H N 0.547 119.741 119.070 0.208 0.000 2.352 78 H HA -0.165 4.391 4.556 0.000 0.000 0.299 78 H C 2.249 177.572 175.328 -0.008 0.000 1.097 78 H CA 1.934 58.117 56.048 0.226 0.000 1.311 78 H CB -0.347 29.583 29.762 0.279 0.000 1.377 78 H HN 0.440 nan 8.280 nan 0.000 0.504 79 K N 0.637 120.958 120.400 -0.132 0.000 2.009 79 K HA -0.104 4.216 4.320 0.000 0.000 0.210 79 K C 2.310 178.831 176.600 -0.132 0.000 1.049 79 K CA 1.369 57.219 56.287 -0.728 0.000 0.929 79 K CB -0.164 32.121 32.500 -0.358 0.000 0.714 79 K HN 0.196 nan 8.250 nan 0.000 0.440 80 A N 0.028 122.948 122.820 0.166 0.000 2.070 80 A HA -0.167 4.153 4.320 0.000 0.000 0.220 80 A C 1.806 179.695 177.584 0.509 0.000 1.159 80 A CA 1.280 53.513 52.037 0.327 0.000 0.656 80 A CB -0.801 18.422 19.000 0.372 0.000 0.800 80 A HN 0.735 nan 8.150 nan 0.000 0.453 81 W N -0.433 120.941 121.300 0.124 0.000 2.481 81 W HA 0.004 4.664 4.660 0.000 0.000 0.293 81 W C 2.078 178.516 176.519 -0.135 0.000 1.201 81 W CA 1.227 58.403 57.345 -0.281 0.000 1.328 81 W CB -0.813 28.303 29.460 -0.572 0.000 1.112 81 W HN 0.620 nan 8.180 nan 0.000 0.546 82 H N 0.156 119.203 119.070 -0.040 0.000 2.353 82 H HA -0.135 4.421 4.556 0.000 0.000 0.298 82 H C 1.442 176.711 175.328 -0.099 0.000 1.103 82 H CA 2.353 58.316 56.048 -0.142 0.000 1.293 82 H CB -0.289 29.425 29.762 -0.081 0.000 1.372 82 H HN -0.047 nan 8.280 nan 0.000 0.501 83 S N -0.796 114.908 115.700 0.008 0.000 2.560 83 S HA 0.293 4.763 4.470 0.000 0.000 0.227 83 S C 0.467 175.086 174.600 0.032 0.000 1.280 83 S CA 0.032 58.226 58.200 -0.010 0.000 1.260 83 S CB 0.148 63.407 63.200 0.097 0.000 1.002 83 S HN 0.487 nan 8.310 nan 0.000 0.509 84 S N -1.088 114.613 115.700 0.002 0.000 2.631 84 S HA 0.294 4.764 4.470 0.000 0.000 0.248 84 S C -0.098 174.511 174.600 0.016 0.000 0.949 84 S CA 0.074 58.327 58.200 0.089 0.000 1.470 84 S CB 0.063 63.438 63.200 0.292 0.000 1.248 84 S HN 0.529 nan 8.310 nan 0.000 0.662 85 S N 0.567 116.175 115.700 -0.154 0.000 2.571 85 S HA 0.505 4.975 4.470 0.000 0.000 0.284 85 S C 0.556 174.984 174.600 -0.286 0.000 1.128 85 S CA -0.416 57.639 58.200 -0.242 0.000 0.970 85 S CB 1.579 64.483 63.200 -0.493 0.000 1.039 85 S HN 0.169 nan 8.310 nan 0.000 0.485 86 E N 2.556 122.633 120.200 -0.205 0.000 2.021 86 E HA -0.145 4.205 4.350 0.000 0.000 0.200 86 E C 2.046 178.497 176.600 -0.247 0.000 1.015 86 E CA 2.469 58.753 56.400 -0.193 0.000 0.824 86 E CB -0.980 28.641 29.700 -0.132 0.000 0.762 86 E HN 0.932 nan 8.360 nan 0.000 0.454 87 T N 1.160 115.563 114.554 -0.252 0.000 2.720 87 T HA -0.129 4.221 4.350 0.000 0.000 0.268 87 T C 2.032 176.510 174.700 -0.370 0.000 1.037 87 T CA 1.201 63.140 62.100 -0.268 0.000 1.144 87 T CB -0.303 68.423 68.868 -0.235 0.000 0.864 87 T HN 0.006 nan 8.240 nan 0.000 0.444 88 I N 2.517 122.774 120.570 -0.521 0.000 2.423 88 I HA -0.093 4.077 4.170 0.000 0.000 0.254 88 I C 2.983 178.793 176.117 -0.512 0.000 1.151 88 I CA 1.092 62.019 61.300 -0.622 0.000 1.421 88 I CB -1.778 35.638 38.000 -0.973 0.000 1.079 88 I HN 0.340 nan 8.210 nan 0.000 0.431 89 A N 0.969 123.457 122.820 -0.552 0.000 2.067 89 A HA -0.158 4.162 4.320 0.000 0.000 0.219 89 A C 2.218 179.556 177.584 -0.411 0.000 1.158 89 A CA 0.967 52.590 52.037 -0.690 0.000 0.661 89 A CB -0.416 18.312 19.000 -0.453 0.000 0.801 89 A HN 0.412 nan 8.150 nan 0.000 0.452 90 K N -0.213 120.009 120.400 -0.297 0.000 2.365 90 K HA 0.072 4.392 4.320 0.000 0.000 0.199 90 K C -0.061 176.397 176.600 -0.237 0.000 1.045 90 K CA 0.304 56.465 56.287 -0.211 0.000 0.962 90 K CB -0.238 32.149 32.500 -0.189 0.000 0.759 90 K HN 0.498 nan 8.250 nan 0.000 0.469 91 I N 2.315 122.703 120.570 -0.304 0.000 2.664 91 I HA -0.078 4.092 4.170 0.000 0.000 0.284 91 I C 0.990 176.867 176.117 -0.400 0.000 1.154 91 I CA 0.306 61.266 61.300 -0.567 0.000 1.402 91 I CB 0.434 38.059 38.000 -0.626 0.000 1.395 91 I HN -0.088 nan 8.210 nan 0.000 0.545 92 K N 5.445 125.484 120.400 -0.601 0.000 2.374 92 K HA 0.131 4.451 4.320 0.000 0.000 0.202 92 K C -0.519 175.807 176.600 -0.457 0.000 1.040 92 K CA -0.052 56.021 56.287 -0.358 0.000 1.085 92 K CB 0.274 32.715 32.500 -0.098 0.000 0.873 92 K HN 0.535 nan 8.250 nan 0.000 0.539 93 Y N -1.090 118.825 120.300 -0.641 0.000 2.335 93 Y HA 0.682 5.232 4.550 0.000 0.000 0.323 93 Y C 0.196 175.940 175.900 -0.260 0.000 1.224 93 Y CA -2.671 55.096 58.100 -0.556 0.000 1.241 93 Y CB 0.274 38.290 38.460 -0.741 0.000 1.235 93 Y HN -0.124 nan 8.280 nan 0.000 0.492 94 A N 4.331 127.184 122.820 0.055 0.000 2.548 94 A HA 0.276 4.596 4.320 0.000 0.000 0.247 94 A C -0.169 177.559 177.584 0.239 0.000 1.067 94 A CA -0.206 51.899 52.037 0.113 0.000 0.757 94 A CB -0.640 18.452 19.000 0.154 0.000 0.996 94 A HN 0.845 nan 8.150 nan 0.000 0.504 95 M N 4.330 124.095 119.600 0.274 0.000 2.152 95 M HA 0.282 4.762 4.480 0.000 0.000 0.354 95 M C -0.550 176.037 176.300 0.477 0.000 1.173 95 M CA 0.169 55.676 55.300 0.344 0.000 1.110 95 M CB 0.251 33.045 32.600 0.322 0.000 1.366 95 M HN 0.537 nan 8.290 nan 0.000 0.415 96 I N 1.849 122.650 120.570 0.385 0.000 2.634 96 I HA 0.240 4.410 4.170 0.000 0.000 0.284 96 I C 0.981 177.322 176.117 0.373 0.000 1.124 96 I CA -0.147 61.350 61.300 0.329 0.000 1.417 96 I CB 0.828 38.964 38.000 0.227 0.000 1.396 96 I HN 0.624 nan 8.210 nan 0.000 0.571 97 G N 3.045 111.948 108.800 0.173 0.000 2.372 97 G HA2 0.373 4.333 3.960 0.000 0.000 0.323 97 G HA3 0.373 4.333 3.960 0.000 0.000 0.323 97 G C -0.795 174.133 174.900 0.047 0.000 1.152 97 G CA -0.132 44.979 45.100 0.019 0.000 0.906 97 G HN 0.692 nan 8.290 nan 0.000 0.460 98 D N 1.986 122.412 120.400 0.043 0.000 2.945 98 D HA 0.270 4.910 4.640 0.000 0.000 0.369 98 D C -1.063 175.259 176.300 0.037 0.000 1.294 98 D CA -1.360 52.672 54.000 0.055 0.000 0.778 98 D CB 1.159 42.011 40.800 0.086 0.000 1.188 98 D HN 0.185 nan 8.370 nan 0.000 0.479 99 P HA -0.155 nan 4.420 nan 0.000 0.223 99 P C 1.193 178.505 177.300 0.021 0.000 1.144 99 P CA 1.158 64.270 63.100 0.019 0.000 0.783 99 P CB 0.033 31.748 31.700 0.025 0.000 0.771 100 T N -5.520 109.049 114.554 0.026 0.000 3.057 100 T HA 0.291 4.641 4.350 0.000 0.000 0.254 100 T C 1.653 176.364 174.700 0.019 0.000 1.094 100 T CA 0.793 62.905 62.100 0.021 0.000 1.088 100 T CB -0.931 67.950 68.868 0.022 0.000 0.934 100 T HN 0.212 nan 8.240 nan 0.000 0.497 101 G N 0.877 109.694 108.800 0.029 0.000 2.162 101 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 101 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 101 G C 1.130 176.045 174.900 0.025 0.000 0.976 101 G CA 0.367 45.484 45.100 0.030 0.000 0.655 101 G HN 1.063 nan 8.290 nan 0.000 0.533 102 A N -0.436 122.400 122.820 0.026 0.000 1.873 102 A HA 0.290 4.610 4.320 0.000 0.000 0.215 102 A C 2.370 179.959 177.584 0.009 0.000 1.186 102 A CA 2.199 54.243 52.037 0.012 0.000 0.616 102 A CB -0.297 18.716 19.000 0.021 0.000 0.823 102 A HN 1.273 nan 8.150 nan 0.000 0.442 103 L N 0.093 121.344 121.223 0.047 0.000 2.012 103 L HA -0.123 4.217 4.340 0.000 0.000 0.210 103 L C 2.400 179.357 176.870 0.145 0.000 1.073 103 L CA 2.888 57.750 54.840 0.037 0.000 0.748 103 L CB -1.440 40.632 42.059 0.022 0.000 0.891 103 L HN 0.388 nan 8.230 nan 0.000 0.431 104 T N -0.078 114.598 114.554 0.204 0.000 2.665 104 T HA -0.224 4.126 4.350 0.000 0.000 0.268 104 T C 1.973 176.623 174.700 -0.083 0.000 1.035 104 T CA 1.862 64.028 62.100 0.109 0.000 1.151 104 T CB -0.235 68.691 68.868 0.097 0.000 0.862 104 T HN 0.385 nan 8.240 nan 0.000 0.438 105 R N 0.895 121.360 120.500 -0.058 0.000 2.148 105 R HA 0.053 4.393 4.340 0.000 0.000 0.223 105 R C 2.219 178.428 176.300 -0.152 0.000 1.088 105 R CA 0.782 56.825 56.100 -0.095 0.000 0.985 105 R CB -0.181 30.080 30.300 -0.065 0.000 0.880 105 R HN 0.339 nan 8.270 nan 0.000 0.451 106 N N 0.208 118.787 118.700 -0.202 0.000 2.309 106 N HA -0.110 4.630 4.740 0.000 0.000 0.182 106 N C 0.684 175.867 175.510 -0.545 0.000 1.018 106 N CA 1.120 53.951 53.050 -0.366 0.000 0.876 106 N CB -0.027 38.180 38.487 -0.467 0.000 0.972 106 N HN 0.126 nan 8.380 nan 0.000 0.434 107 F N 0.804 120.509 119.950 -0.409 0.000 2.645 107 F HA 0.106 4.633 4.527 0.000 0.000 0.300 107 F C 0.452 176.009 175.800 -0.404 0.000 1.115 107 F CA -0.758 56.875 58.000 -0.611 0.000 1.355 107 F CB -0.407 37.972 39.000 -1.034 0.000 1.026 107 F HN -0.115 nan 8.300 nan 0.000 0.536 108 D N 1.744 122.055 120.400 -0.148 0.000 2.706 108 D HA -0.327 4.313 4.640 0.000 0.000 0.230 108 D C 0.226 176.476 176.300 -0.082 0.000 1.184 108 D CA 0.715 54.660 54.000 -0.090 0.000 0.628 108 D CB -1.157 39.615 40.800 -0.046 0.000 1.019 108 D HN 0.463 nan 8.370 nan 0.000 0.415 109 N N 0.126 118.724 118.700 -0.169 0.000 2.610 109 N HA 0.171 4.911 4.740 0.000 0.000 0.307 109 N C -0.769 174.638 175.510 -0.171 0.000 1.813 109 N CA -0.560 52.370 53.050 -0.201 0.000 0.901 109 N CB 0.108 38.345 38.487 -0.417 0.000 1.354 109 N HN 0.171 nan 8.380 nan 0.000 0.491 110 M N 1.124 120.663 119.600 -0.101 0.000 2.364 110 M HA 0.388 4.868 4.480 0.000 0.000 0.334 110 M C -0.690 175.585 176.300 -0.042 0.000 1.107 110 M CA -0.304 54.959 55.300 -0.063 0.000 0.988 110 M CB 1.149 33.719 32.600 -0.050 0.000 1.673 110 M HN -0.059 nan 8.290 nan 0.000 0.441 111 R N 3.511 123.993 120.500 -0.029 0.000 2.870 111 R HA 0.159 4.499 4.340 0.000 0.000 0.254 111 R C 0.306 176.594 176.300 -0.019 0.000 1.392 111 R CA -0.390 55.698 56.100 -0.021 0.000 1.322 111 R CB 0.069 30.361 30.300 -0.014 0.000 1.205 111 R HN 0.693 nan 8.270 nan 0.000 0.597 112 E N 1.032 121.220 120.200 -0.020 0.000 2.284 112 E HA -0.247 4.103 4.350 0.000 0.000 0.200 112 E C 0.622 177.213 176.600 -0.015 0.000 1.008 112 E CA 1.459 57.848 56.400 -0.018 0.000 0.829 112 E CB 0.197 29.886 29.700 -0.019 0.000 0.744 112 E HN 0.510 nan 8.360 nan 0.000 0.491 113 D N 0.141 120.533 120.400 -0.014 0.000 2.149 113 D HA -0.082 4.558 4.640 0.000 0.000 0.201 113 D C 1.553 177.846 176.300 -0.012 0.000 0.972 113 D CA 0.982 54.975 54.000 -0.011 0.000 0.835 113 D CB 0.205 40.999 40.800 -0.010 0.000 0.966 113 D HN 0.264 nan 8.370 nan 0.000 0.476 114 E N -1.715 118.478 120.200 -0.012 0.000 2.434 114 E HA 0.251 4.601 4.350 0.000 0.000 0.207 114 E C 0.918 177.510 176.600 -0.014 0.000 0.929 114 E CA 0.440 56.832 56.400 -0.013 0.000 1.001 114 E CB 1.078 30.771 29.700 -0.011 0.000 1.016 114 E HN 0.173 nan 8.360 nan 0.000 0.502 115 G N 1.765 110.557 108.800 -0.013 0.000 2.171 115 G HA2 -0.235 3.725 3.960 0.000 0.000 0.238 115 G HA3 -0.235 3.725 3.960 0.000 0.000 0.238 115 G C -0.193 174.700 174.900 -0.011 0.000 1.039 115 G CA 0.162 45.255 45.100 -0.012 0.000 0.759 115 G HN 0.089 nan 8.290 nan 0.000 0.501 116 L N -0.914 120.302 121.223 -0.011 0.000 2.371 116 L HA 0.893 5.233 4.340 0.000 0.000 0.262 116 L C 0.635 177.502 176.870 -0.005 0.000 1.006 116 L CA -0.887 53.947 54.840 -0.010 0.000 0.818 116 L CB 1.952 44.004 42.059 -0.010 0.000 1.354 116 L HN 0.307 nan 8.230 nan 0.000 0.415 117 A N 0.205 123.030 122.820 0.008 0.000 2.287 117 A HA 0.452 4.772 4.320 0.000 0.000 0.273 117 A C -0.640 176.953 177.584 0.015 0.000 1.091 117 A CA -0.405 51.644 52.037 0.020 0.000 0.817 117 A CB 0.312 19.405 19.000 0.155 0.000 1.069 117 A HN 0.730 nan 8.150 nan 0.000 0.492 118 D N -0.051 120.339 120.400 -0.016 0.000 2.340 118 D HA 0.244 4.884 4.640 0.000 0.000 0.251 118 D C -0.225 176.080 176.300 0.008 0.000 1.080 118 D CA -0.235 53.761 54.000 -0.007 0.000 0.971 118 D CB 0.768 41.549 40.800 -0.032 0.000 1.137 118 D HN 0.422 nan 8.370 nan 0.000 0.475 119 R N 0.590 121.090 120.500 0.001 0.000 2.488 119 R HA 0.360 4.700 4.340 0.000 0.000 0.306 119 R C -0.357 175.886 176.300 -0.096 0.000 1.271 119 R CA -0.013 56.063 56.100 -0.039 0.000 1.022 119 R CB 0.052 30.343 30.300 -0.016 0.000 1.054 119 R HN 0.230 nan 8.270 nan 0.000 0.500 120 A N 2.088 124.846 122.820 -0.102 0.000 2.486 120 A HA 0.592 4.912 4.320 0.000 0.000 0.300 120 A C -0.614 176.909 177.584 -0.103 0.000 1.048 120 A CA -0.645 51.310 52.037 -0.137 0.000 0.696 120 A CB 2.094 21.038 19.000 -0.092 0.000 1.278 120 A HN 0.395 nan 8.150 nan 0.000 0.405 121 T N 1.459 115.873 114.554 -0.234 0.000 2.841 121 T HA 0.706 5.056 4.350 0.000 0.000 0.283 121 T C -1.296 173.273 174.700 -0.219 0.000 1.000 121 T CA 0.026 62.097 62.100 -0.048 0.000 0.977 121 T CB 0.551 69.448 68.868 0.047 0.000 0.979 121 T HN 0.354 nan 8.240 nan 0.000 0.446 122 F N 1.179 121.202 119.950 0.120 0.000 2.529 122 F HA 0.583 5.110 4.527 0.000 0.000 0.320 122 F C -0.247 175.686 175.800 0.222 0.000 1.118 122 F CA -1.069 57.009 58.000 0.131 0.000 0.915 122 F CB 1.707 40.715 39.000 0.014 0.000 1.161 122 F HN 0.178 nan 8.300 nan 0.000 0.445 123 V N 4.367 124.507 119.914 0.376 0.000 2.370 123 V HA 0.522 4.642 4.120 0.000 0.000 0.279 123 V C -0.563 175.747 176.094 0.360 0.000 1.029 123 V CA -0.696 61.821 62.300 0.362 0.000 0.870 123 V CB 1.515 33.529 31.823 0.320 0.000 0.984 123 V HN 0.517 nan 8.190 nan 0.000 0.451 124 V N 4.929 125.045 119.914 0.337 0.000 2.409 124 V HA 0.394 4.514 4.120 0.000 0.000 0.291 124 V C -0.227 175.775 176.094 -0.154 0.000 1.020 124 V CA -0.913 61.499 62.300 0.187 0.000 0.848 124 V CB 1.907 33.934 31.823 0.340 0.000 0.990 124 V HN 0.999 nan 8.190 nan 0.000 0.430 125 D N 5.562 125.671 120.400 -0.484 0.000 2.377 125 D HA 0.244 4.884 4.640 0.000 0.000 0.245 125 D C -1.998 173.851 176.300 -0.752 0.000 1.196 125 D CA -2.254 50.966 54.000 -1.299 0.000 0.962 125 D CB 0.755 40.904 40.800 -1.084 0.000 1.127 125 D HN 0.190 nan 8.370 nan 0.000 0.471 126 P HA -0.156 nan 4.420 nan 0.000 0.221 126 P C 0.618 177.815 177.300 -0.171 0.000 1.141 126 P CA 1.452 64.351 63.100 -0.334 0.000 0.794 126 P CB 0.131 31.704 31.700 -0.212 0.000 0.764 127 Q N -2.109 117.582 119.800 -0.182 0.000 2.360 127 Q HA 0.315 4.655 4.340 0.000 0.000 0.202 127 Q C 1.461 177.420 176.000 -0.067 0.000 0.915 127 Q CA 0.719 56.466 55.803 -0.093 0.000 0.943 127 Q CB -0.628 28.064 28.738 -0.077 0.000 1.064 127 Q HN 0.199 nan 8.270 nan 0.000 0.511 128 G N -0.029 108.726 108.800 -0.075 0.000 2.141 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 128 G C -0.137 174.760 174.900 -0.004 0.000 0.982 128 G CA -0.247 44.848 45.100 -0.008 0.000 0.662 128 G HN 0.225 nan 8.290 nan 0.000 0.527 129 I N 1.549 122.096 120.570 -0.037 0.000 2.352 129 I HA 0.344 4.514 4.170 0.000 0.000 0.290 129 I C 1.256 177.401 176.117 0.046 0.000 1.036 129 I CA -1.484 59.814 61.300 -0.004 0.000 1.336 129 I CB 0.773 38.763 38.000 -0.018 0.000 1.407 129 I HN 0.055 nan 8.210 nan 0.000 0.497 130 I N 6.914 127.551 120.570 0.111 0.000 2.587 130 I HA -0.077 4.093 4.170 0.000 0.000 0.284 130 I C 1.324 177.543 176.117 0.171 0.000 1.134 130 I CA 0.277 61.704 61.300 0.211 0.000 1.410 130 I CB 0.500 38.683 38.000 0.304 0.000 1.392 130 I HN 0.541 nan 8.210 nan 0.000 0.545 131 Q N 5.245 125.160 119.800 0.192 0.000 2.378 131 Q HA 0.388 4.728 4.340 0.000 0.000 0.229 131 Q C 0.007 176.107 176.000 0.167 0.000 0.882 131 Q CA 0.237 56.147 55.803 0.179 0.000 0.936 131 Q CB 1.067 29.949 28.738 0.240 0.000 1.092 131 Q HN 0.748 nan 8.270 nan 0.000 0.535 132 A N 0.641 123.565 122.820 0.174 0.000 2.488 132 A HA 0.700 5.020 4.320 0.000 0.000 0.295 132 A C -1.135 176.458 177.584 0.015 0.000 1.045 132 A CA -0.538 51.559 52.037 0.100 0.000 0.703 132 A CB 1.107 20.168 19.000 0.103 0.000 1.271 132 A HN 0.111 nan 8.150 nan 0.000 0.400 133 I N 1.183 121.701 120.570 -0.086 0.000 2.569 133 I HA 0.582 4.752 4.170 0.000 0.000 0.296 133 I C -0.212 175.740 176.117 -0.273 0.000 1.028 133 I CA -0.359 60.737 61.300 -0.340 0.000 1.082 133 I CB 2.232 40.077 38.000 -0.259 0.000 1.264 133 I HN 0.832 nan 8.210 nan 0.000 0.429 134 E N 5.763 125.738 120.200 -0.376 0.000 2.287 134 E HA 0.603 4.953 4.350 0.000 0.000 0.274 134 E C -2.094 174.365 176.600 -0.235 0.000 0.896 134 E CA -0.514 55.756 56.400 -0.216 0.000 0.788 134 E CB 2.295 31.920 29.700 -0.125 0.000 1.244 134 E HN 0.367 nan 8.360 nan 0.000 0.408 135 V N 2.957 122.778 119.914 -0.156 0.000 2.686 135 V HA 0.613 4.733 4.120 0.000 0.000 0.306 135 V C -0.246 175.808 176.094 -0.068 0.000 1.065 135 V CA -0.571 61.657 62.300 -0.121 0.000 0.894 135 V CB 1.751 33.509 31.823 -0.109 0.000 1.004 135 V HN 0.850 nan 8.190 nan 0.000 0.424 136 T N 1.075 115.599 114.554 -0.049 0.000 2.896 136 T HA 0.892 5.242 4.350 0.000 0.000 0.297 136 T C -0.137 174.558 174.700 -0.009 0.000 1.108 136 T CA -0.165 61.922 62.100 -0.022 0.000 1.004 136 T CB 2.070 70.932 68.868 -0.009 0.000 1.159 136 T HN 1.163 nan 8.240 nan 0.000 0.499 137 A N 1.189 124.010 122.820 0.001 0.000 2.267 137 A HA 0.590 4.910 4.320 0.000 0.000 0.271 137 A C 0.488 178.086 177.584 0.023 0.000 1.131 137 A CA -0.589 51.454 52.037 0.010 0.000 0.818 137 A CB -0.146 18.859 19.000 0.009 0.000 1.118 137 A HN 0.856 nan 8.150 nan 0.000 0.501 138 E N -0.350 119.867 120.200 0.030 0.000 2.493 138 E HA 0.326 4.676 4.350 0.000 0.000 0.255 138 E C 1.098 177.724 176.600 0.043 0.000 0.999 138 E CA 1.562 57.988 56.400 0.044 0.000 0.934 138 E CB 0.539 30.265 29.700 0.043 0.000 0.940 138 E HN 1.190 nan 8.360 nan 0.000 0.473 139 G N 3.877 112.707 108.800 0.051 0.000 2.604 139 G HA2 -0.265 3.695 3.960 0.000 0.000 0.205 139 G HA3 -0.265 3.695 3.960 0.000 0.000 0.205 139 G C 0.411 175.336 174.900 0.043 0.000 1.186 139 G CA -0.204 44.924 45.100 0.047 0.000 0.753 139 G HN 0.493 nan 8.290 nan 0.000 0.526 140 I N 3.262 123.853 120.570 0.035 0.000 2.452 140 I HA 0.480 4.650 4.170 0.000 0.000 0.287 140 I C 1.293 177.434 176.117 0.040 0.000 1.079 140 I CA 0.422 61.740 61.300 0.031 0.000 1.387 140 I CB 0.982 38.994 38.000 0.020 0.000 1.404 140 I HN 0.346 nan 8.210 nan 0.000 0.522 141 G N 5.874 114.702 108.800 0.047 0.000 2.462 141 G HA2 0.578 4.538 3.960 0.000 0.000 0.319 141 G HA3 0.578 4.538 3.960 0.000 0.000 0.319 141 G C -0.445 174.494 174.900 0.066 0.000 1.171 141 G CA -0.755 44.384 45.100 0.066 0.000 0.920 141 G HN 0.531 nan 8.290 nan 0.000 0.499 142 R N 0.041 120.603 120.500 0.103 0.000 2.457 142 R HA 0.261 4.601 4.340 0.000 0.000 0.284 142 R C -0.811 175.542 176.300 0.088 0.000 1.024 142 R CA -0.551 55.613 56.100 0.107 0.000 1.025 142 R CB 1.334 31.746 30.300 0.187 0.000 1.063 142 R HN 0.500 nan 8.270 nan 0.000 0.493 143 D N 1.795 122.224 120.400 0.049 0.000 2.329 143 D HA 0.157 4.797 4.640 0.000 0.000 0.232 143 D C 0.562 176.839 176.300 -0.037 0.000 1.088 143 D CA -0.173 53.834 54.000 0.012 0.000 0.835 143 D CB 1.784 42.590 40.800 0.010 0.000 1.078 143 D HN 0.607 nan 8.370 nan 0.000 0.495 144 A N 3.314 126.070 122.820 -0.108 0.000 1.948 144 A HA -0.175 4.145 4.320 0.000 0.000 0.220 144 A C 2.170 179.549 177.584 -0.341 0.000 1.177 144 A CA 1.623 53.474 52.037 -0.309 0.000 0.636 144 A CB -0.189 18.483 19.000 -0.546 0.000 0.815 144 A HN 0.584 nan 8.150 nan 0.000 0.449 145 S N -0.428 115.168 115.700 -0.174 0.000 2.355 145 S HA -0.155 4.315 4.470 0.000 0.000 0.222 145 S C 1.804 176.378 174.600 -0.043 0.000 1.031 145 S CA 1.398 59.561 58.200 -0.061 0.000 0.993 145 S CB -0.432 62.787 63.200 0.031 0.000 0.859 145 S HN 0.780 nan 8.310 nan 0.000 0.453 146 D N 1.243 121.625 120.400 -0.031 0.000 2.149 146 D HA -0.118 4.522 4.640 0.000 0.000 0.198 146 D C 1.853 178.145 176.300 -0.012 0.000 0.990 146 D CA 0.670 54.663 54.000 -0.012 0.000 0.839 146 D CB -0.281 40.518 40.800 -0.002 0.000 0.948 146 D HN 0.242 nan 8.370 nan 0.000 0.460 147 L N 0.066 121.272 121.223 -0.029 0.000 2.017 147 L HA -0.011 4.329 4.340 0.000 0.000 0.208 147 L C 2.144 179.004 176.870 -0.016 0.000 1.073 147 L CA 1.530 56.363 54.840 -0.012 0.000 0.745 147 L CB -0.729 41.316 42.059 -0.023 0.000 0.894 147 L HN 0.186 nan 8.230 nan 0.000 0.432 148 L N -0.625 120.568 121.223 -0.051 0.000 2.093 148 L HA -0.177 4.163 4.340 0.000 0.000 0.208 148 L C 2.839 179.698 176.870 -0.019 0.000 1.085 148 L CA 1.376 56.198 54.840 -0.031 0.000 0.755 148 L CB -0.466 41.581 42.059 -0.020 0.000 0.904 148 L HN 0.349 nan 8.230 nan 0.000 0.435 149 R N 0.557 121.050 120.500 -0.013 0.000 2.091 149 R HA -0.218 4.122 4.340 0.000 0.000 0.238 149 R C 2.254 178.554 176.300 0.001 0.000 1.136 149 R CA 1.682 57.777 56.100 -0.008 0.000 0.959 149 R CB -0.029 30.269 30.300 -0.002 0.000 0.856 149 R HN 0.282 nan 8.270 nan 0.000 0.437 150 K N 0.215 120.623 120.400 0.014 0.000 2.026 150 K HA -0.110 4.210 4.320 0.000 0.000 0.208 150 K C 2.142 178.765 176.600 0.037 0.000 1.048 150 K CA 1.845 58.155 56.287 0.039 0.000 0.929 150 K CB -0.207 32.326 32.500 0.054 0.000 0.713 150 K HN 0.216 nan 8.250 nan 0.000 0.439 151 I N 1.441 122.022 120.570 0.018 0.000 2.194 151 I HA -0.344 3.826 4.170 0.000 0.000 0.246 151 I C 2.118 178.138 176.117 -0.161 0.000 1.093 151 I CA 1.479 62.757 61.300 -0.038 0.000 1.355 151 I CB -0.294 37.686 38.000 -0.034 0.000 1.046 151 I HN 0.152 nan 8.210 nan 0.000 0.413 152 K N 0.930 121.271 120.400 -0.099 0.000 2.057 152 K HA -0.106 4.214 4.320 0.000 0.000 0.206 152 K C 2.348 178.929 176.600 -0.031 0.000 1.050 152 K CA 1.452 57.681 56.287 -0.098 0.000 0.935 152 K CB -0.295 32.166 32.500 -0.065 0.000 0.715 152 K HN 0.312 nan 8.250 nan 0.000 0.439 153 A N 1.766 124.596 122.820 0.017 0.000 1.877 153 A HA -0.151 4.169 4.320 0.000 0.000 0.216 153 A C 2.433 180.088 177.584 0.118 0.000 1.186 153 A CA 1.960 54.057 52.037 0.099 0.000 0.620 153 A CB -0.877 18.174 19.000 0.085 0.000 0.822 153 A HN 0.332 nan 8.150 nan 0.000 0.443 154 A N -0.695 122.169 122.820 0.073 0.000 1.892 154 A HA -0.270 4.050 4.320 0.000 0.000 0.218 154 A C 2.153 179.771 177.584 0.057 0.000 1.188 154 A CA 1.845 53.971 52.037 0.148 0.000 0.631 154 A CB -0.710 18.455 19.000 0.275 0.000 0.822 154 A HN 0.672 nan 8.150 nan 0.000 0.447 155 Q N -2.178 117.429 119.800 -0.322 0.000 2.084 155 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 155 Q C 2.097 178.097 176.000 -0.000 0.000 0.978 155 Q CA 1.860 57.420 55.803 -0.406 0.000 0.844 155 Q CB -0.376 28.014 28.738 -0.579 0.000 0.898 155 Q HN 0.838 nan 8.270 nan 0.000 0.426 156 Y N 1.209 121.484 120.300 -0.043 0.000 2.133 156 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 156 Y C 2.157 178.147 175.900 0.150 0.000 1.134 156 Y CA 1.067 59.209 58.100 0.070 0.000 1.133 156 Y CB -0.490 37.992 38.460 0.036 0.000 0.987 156 Y HN -0.182 nan 8.280 nan 0.000 0.502 157 V N 0.869 120.772 119.914 -0.019 0.000 2.439 157 V HA -0.397 3.723 4.120 0.000 0.000 0.253 157 V C 2.675 178.736 176.094 -0.054 0.000 1.074 157 V CA 1.880 64.130 62.300 -0.084 0.000 1.076 157 V CB -1.747 30.110 31.823 0.058 0.000 0.664 157 V HN 0.594 nan 8.190 nan 0.000 0.461 158 A N -0.140 122.707 122.820 0.046 0.000 1.902 158 A HA -0.081 4.239 4.320 0.000 0.000 0.217 158 A C 2.450 180.015 177.584 -0.032 0.000 1.181 158 A CA 1.991 54.077 52.037 0.081 0.000 0.623 158 A CB -0.737 18.413 19.000 0.250 0.000 0.818 158 A HN 0.584 nan 8.150 nan 0.000 0.443 159 A N -0.688 122.071 122.820 -0.102 0.000 1.902 159 A HA -0.069 4.251 4.320 0.000 0.000 0.217 159 A C 0.918 178.127 177.584 -0.625 0.000 1.181 159 A CA 1.521 53.366 52.037 -0.319 0.000 0.623 159 A CB -0.552 18.284 19.000 -0.273 0.000 0.818 159 A HN 0.650 nan 8.150 nan 0.000 0.443 160 H N -0.994 117.910 119.070 -0.278 0.000 2.418 160 H HA 0.417 4.973 4.556 0.000 0.000 0.238 160 H C -2.831 172.390 175.328 -0.177 0.000 1.403 160 H CA -2.520 53.395 56.048 -0.222 0.000 1.419 160 H CB -0.324 29.262 29.762 -0.292 0.000 1.463 160 H HN 0.172 nan 8.280 nan 0.000 0.515 161 P HA -0.027 nan 4.420 nan 0.000 0.261 161 P C 0.730 178.028 177.300 -0.004 0.000 1.158 161 P CA 1.159 64.246 63.100 -0.022 0.000 0.758 161 P CB 0.543 32.233 31.700 -0.018 0.000 0.763 162 G N 2.588 111.389 108.800 0.001 0.000 2.331 162 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 162 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 162 G C -0.108 174.800 174.900 0.014 0.000 0.879 162 G CA -0.333 44.774 45.100 0.011 0.000 1.287 162 G HN 0.556 nan 8.290 nan 0.000 0.383 163 E N 1.304 121.511 120.200 0.013 0.000 1.861 163 E HA 0.421 4.771 4.350 0.000 0.000 0.263 163 E C 1.142 177.764 176.600 0.036 0.000 1.137 163 E CA -0.463 55.951 56.400 0.024 0.000 0.944 163 E CB 0.339 30.056 29.700 0.030 0.000 1.092 163 E HN 0.516 nan 8.360 nan 0.000 0.420 164 V N 2.963 122.896 119.914 0.031 0.000 3.083 164 V HA -0.098 4.022 4.120 0.000 0.000 0.303 164 V C 0.673 176.786 176.094 0.032 0.000 1.151 164 V CA -0.009 62.308 62.300 0.028 0.000 1.275 164 V CB 0.084 31.921 31.823 0.024 0.000 0.950 164 V HN 0.771 nan 8.190 nan 0.000 0.506 165 C N 0.000 119.316 119.300 0.027 0.000 2.653 165 C HA 0.000 4.460 4.460 0.000 0.000 0.325 165 C CA 0.000 59.034 59.018 0.027 0.000 1.963 165 C CB 0.000 27.759 27.740 0.031 0.000 2.134 165 C HN 0.000 nan 8.230 nan 0.000 0.568