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 2ji3_1_B DATA FIRST_RESID 2 DATA SEQUENCE PERLQVYKCE VCGNIVEVLN GGIGELVCCN QDMKLMSENT VDAAKEKHVP DATA SEQUENCE VIEKIDGGYK VKVGAVAHPM EEKHYIQWIE LLADDKCYTQ FLKPGQAPEA DATA SEQUENCE VFLIEAAKVV ARAYCNIHGH WKAEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.343 177.300 0.071 0.000 1.155 2 P CA 0.000 63.144 63.100 0.074 0.000 0.800 2 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 3 E N 0.006 120.275 120.200 0.115 0.000 2.312 3 E HA 0.456 4.806 4.350 0.001 0.000 0.267 3 E C -0.402 176.241 176.600 0.073 0.000 0.894 3 E CA -1.119 55.324 56.400 0.070 0.000 0.773 3 E CB 2.665 32.398 29.700 0.056 0.000 1.241 3 E HN 0.380 nan 8.360 nan 0.000 0.432 4 R N 1.920 122.445 120.500 0.042 0.000 2.566 4 R HA -0.075 4.265 4.340 0.001 0.000 0.273 4 R C 0.305 176.628 176.300 0.038 0.000 0.981 4 R CA 0.939 57.059 56.100 0.033 0.000 1.091 4 R CB -0.138 30.171 30.300 0.016 0.000 0.924 4 R HN 0.770 nan 8.270 nan 0.000 0.411 5 L N 0.007 121.254 121.223 0.040 0.000 4.110 5 L HA -0.310 4.030 4.340 0.001 0.000 0.404 5 L C 0.029 176.943 176.870 0.073 0.000 0.763 5 L CA 0.843 55.709 54.840 0.043 0.000 2.413 5 L CB -1.354 40.722 42.059 0.027 0.000 1.244 5 L HN 0.753 nan 8.230 nan 0.000 0.614 6 Q N 0.910 120.765 119.800 0.092 0.000 2.392 6 Q HA 0.439 4.780 4.340 0.001 0.000 0.262 6 Q C -0.167 175.881 176.000 0.080 0.000 1.003 6 Q CA -0.037 55.813 55.803 0.079 0.000 0.888 6 Q CB 2.006 30.813 28.738 0.114 0.000 1.260 6 Q HN 0.082 nan 8.270 nan 0.000 0.435 7 V N 3.125 123.018 119.914 -0.035 0.000 2.384 7 V HA 0.318 4.438 4.120 0.001 0.000 0.287 7 V C -1.159 174.821 176.094 -0.190 0.000 1.020 7 V CA -0.628 61.637 62.300 -0.058 0.000 0.850 7 V CB 0.515 32.246 31.823 -0.153 0.000 0.987 7 V HN 0.585 nan 8.190 nan 0.000 0.436 8 Y N 3.322 123.610 120.300 -0.019 0.000 2.429 8 Y HA 0.644 5.194 4.550 0.001 0.000 0.342 8 Y C 0.155 176.047 175.900 -0.013 0.000 1.004 8 Y CA -0.736 57.361 58.100 -0.004 0.000 1.075 8 Y CB 1.971 40.428 38.460 -0.004 0.000 1.214 8 Y HN 0.498 nan 8.280 nan 0.000 0.455 9 K N 1.781 122.267 120.400 0.144 0.000 2.371 9 K HA 0.612 4.932 4.320 0.001 0.000 0.251 9 K C -1.565 175.095 176.600 0.100 0.000 0.934 9 K CA -0.721 55.624 56.287 0.097 0.000 0.798 9 K CB 1.716 34.269 32.500 0.088 0.000 1.204 9 K HN 0.823 nan 8.250 nan 0.000 0.427 10 C N 4.566 123.911 119.300 0.075 0.000 2.246 10 C HA 0.282 4.742 4.460 0.001 0.000 0.329 10 C C 1.065 176.090 174.990 0.057 0.000 1.221 10 C CA -0.268 58.787 59.018 0.061 0.000 1.697 10 C CB -0.662 27.105 27.740 0.044 0.000 2.312 10 C HN 1.025 nan 8.230 nan 0.000 0.509 11 E N 2.629 122.861 120.200 0.054 0.000 2.338 11 E HA -0.115 4.235 4.350 0.001 0.000 0.197 11 E C 1.654 178.277 176.600 0.038 0.000 1.007 11 E CA 0.948 57.376 56.400 0.047 0.000 0.849 11 E CB 0.310 30.034 29.700 0.040 0.000 0.774 11 E HN 0.808 nan 8.360 nan 0.000 0.506 12 V N 0.559 120.494 119.914 0.035 0.000 2.341 12 V HA -0.181 3.939 4.120 0.001 0.000 0.240 12 V C 2.455 178.567 176.094 0.030 0.000 1.035 12 V CA 1.662 63.979 62.300 0.028 0.000 1.033 12 V CB -0.151 31.686 31.823 0.023 0.000 0.678 12 V HN 0.571 nan 8.190 nan 0.000 0.464 13 C N -0.204 119.115 119.300 0.031 0.000 2.780 13 C HA 0.630 5.091 4.460 0.001 0.000 0.267 13 C C 1.944 176.958 174.990 0.040 0.000 1.266 13 C CA 0.013 59.050 59.018 0.031 0.000 1.709 13 C CB -0.210 27.545 27.740 0.024 0.000 1.975 13 C HN 0.963 nan 8.230 nan 0.000 0.582 14 G N 1.414 110.242 108.800 0.047 0.000 2.175 14 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 14 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 14 G C -0.315 174.619 174.900 0.057 0.000 0.982 14 G CA 0.144 45.280 45.100 0.060 0.000 0.641 14 G HN 0.577 nan 8.290 nan 0.000 0.527 15 N N 0.332 119.057 118.700 0.043 0.000 2.454 15 N HA 0.451 5.191 4.740 0.001 0.000 0.254 15 N C 0.262 175.793 175.510 0.035 0.000 1.228 15 N CA 0.611 53.680 53.050 0.032 0.000 0.900 15 N CB 0.566 39.065 38.487 0.020 0.000 1.089 15 N HN 0.439 nan 8.380 nan 0.000 0.449 16 I N 1.407 121.989 120.570 0.019 0.000 2.534 16 I HA 0.296 4.466 4.170 0.001 0.000 0.288 16 I C -0.201 175.898 176.117 -0.030 0.000 1.077 16 I CA -0.988 60.312 61.300 0.000 0.000 1.051 16 I CB 1.887 39.871 38.000 -0.026 0.000 1.234 16 I HN 0.156 nan 8.210 nan 0.000 0.425 17 V N 1.831 121.742 119.914 -0.006 0.000 3.074 17 V HA 0.676 4.796 4.120 0.001 0.000 0.314 17 V C -0.881 175.208 176.094 -0.007 0.000 1.117 17 V CA -0.612 61.675 62.300 -0.022 0.000 1.014 17 V CB 2.156 33.980 31.823 0.001 0.000 1.057 17 V HN 0.851 nan 8.190 nan 0.000 0.438 18 E N 0.989 121.167 120.200 -0.036 0.000 2.222 18 E HA 0.627 4.978 4.350 0.001 0.000 0.267 18 E C -1.457 175.154 176.600 0.018 0.000 0.884 18 E CA -0.862 55.528 56.400 -0.017 0.000 0.764 18 E CB 2.394 32.034 29.700 -0.100 0.000 1.169 18 E HN 0.740 nan 8.360 nan 0.000 0.413 19 V N 6.246 126.199 119.914 0.064 0.000 2.508 19 V HA 0.052 4.173 4.120 0.001 0.000 0.281 19 V C 1.108 177.214 176.094 0.020 0.000 1.041 19 V CA 0.227 62.555 62.300 0.047 0.000 1.016 19 V CB 0.856 32.732 31.823 0.088 0.000 0.984 19 V HN 0.790 nan 8.190 nan 0.000 0.478 20 L N 3.079 124.305 121.223 0.004 0.000 2.425 20 L HA 0.320 4.660 4.340 0.001 0.000 0.215 20 L C 0.693 177.564 176.870 0.002 0.000 1.065 20 L CA 0.482 55.322 54.840 0.001 0.000 0.842 20 L CB 0.142 42.198 42.059 -0.005 0.000 1.033 20 L HN 0.697 nan 8.230 nan 0.000 0.474 21 N N -0.341 118.358 118.700 -0.001 0.000 2.454 21 N HA 0.407 5.147 4.740 0.001 0.000 0.291 21 N C -0.231 175.277 175.510 -0.004 0.000 1.079 21 N CA -0.221 52.827 53.050 -0.002 0.000 0.893 21 N CB 1.737 40.220 38.487 -0.007 0.000 1.512 21 N HN 0.050 nan 8.380 nan 0.000 0.497 22 G N 0.688 109.489 108.800 0.001 0.000 2.634 22 G HA2 0.577 4.537 3.960 0.001 0.000 0.255 22 G HA3 0.577 4.537 3.960 0.001 0.000 0.255 22 G C -0.002 174.892 174.900 -0.010 0.000 1.205 22 G CA 0.142 45.243 45.100 0.001 0.000 0.884 22 G HN 0.697 nan 8.290 nan 0.000 0.549 23 G N -1.290 107.501 108.800 -0.016 0.000 2.550 23 G HA2 0.430 4.391 3.960 0.001 0.000 0.293 23 G HA3 0.430 4.391 3.960 0.001 0.000 0.293 23 G C 0.568 175.454 174.900 -0.022 0.000 1.402 23 G CA -0.084 45.003 45.100 -0.021 0.000 0.784 23 G HN 1.071 nan 8.290 nan 0.000 0.482 24 I N -1.423 119.133 120.570 -0.022 0.000 3.228 24 I HA 0.364 4.535 4.170 0.001 0.000 0.279 24 I C 1.142 177.241 176.117 -0.030 0.000 1.221 24 I CA 0.326 61.614 61.300 -0.020 0.000 1.458 24 I CB -0.108 37.884 38.000 -0.014 0.000 1.105 24 I HN 0.471 nan 8.210 nan 0.000 0.445 25 G N 1.741 110.516 108.800 -0.041 0.000 2.544 25 G HA2 0.244 4.204 3.960 0.001 0.000 0.242 25 G HA3 0.244 4.204 3.960 0.001 0.000 0.242 25 G C -0.882 173.971 174.900 -0.079 0.000 1.247 25 G CA -0.233 44.836 45.100 -0.051 0.000 0.840 25 G HN 0.352 nan 8.290 nan 0.000 0.578 26 E N 0.201 120.356 120.200 -0.074 0.000 2.200 26 E HA 0.288 4.638 4.350 0.001 0.000 0.283 26 E C 0.135 176.656 176.600 -0.131 0.000 1.015 26 E CA -0.261 56.078 56.400 -0.102 0.000 0.819 26 E CB 1.490 31.157 29.700 -0.054 0.000 1.081 26 E HN 0.319 nan 8.360 nan 0.000 0.397 27 L N 3.097 124.184 121.223 -0.227 0.000 2.455 27 L HA 0.215 4.555 4.340 0.001 0.000 0.272 27 L C -0.433 176.367 176.870 -0.115 0.000 1.174 27 L CA -0.256 54.459 54.840 -0.207 0.000 0.869 27 L CB 0.202 42.049 42.059 -0.354 0.000 1.130 27 L HN 0.249 nan 8.230 nan 0.000 0.474 28 V N 2.522 122.394 119.914 -0.071 0.000 2.735 28 V HA 0.531 4.651 4.120 0.001 0.000 0.310 28 V C -0.598 175.483 176.094 -0.021 0.000 1.061 28 V CA -0.598 61.682 62.300 -0.034 0.000 0.913 28 V CB 2.214 34.020 31.823 -0.027 0.000 1.005 28 V HN 0.920 nan 8.190 nan 0.000 0.428 29 C N 3.276 122.573 119.300 -0.005 0.000 2.985 29 C HA 0.551 5.011 4.460 0.001 0.000 0.332 29 C C 0.644 175.639 174.990 0.008 0.000 1.164 29 C CA -0.384 58.635 59.018 0.001 0.000 1.347 29 C CB 0.341 28.086 27.740 0.008 0.000 1.764 29 C HN 1.210 nan 8.230 nan 0.000 0.489 30 C N 5.236 124.540 119.300 0.006 0.000 4.235 30 C HA -0.128 4.332 4.460 0.001 0.000 0.301 30 C C 0.789 175.783 174.990 0.008 0.000 1.409 30 C CA 1.202 60.225 59.018 0.008 0.000 2.024 30 C CB -2.763 24.985 27.740 0.014 0.000 1.286 30 C HN 1.085 nan 8.230 nan 0.000 0.746 31 N N -0.500 118.202 118.700 0.004 0.000 2.725 31 N HA -0.223 4.518 4.740 0.001 0.000 0.249 31 N C -0.084 175.429 175.510 0.005 0.000 1.103 31 N CA 2.049 55.101 53.050 0.003 0.000 0.707 31 N CB -0.611 37.878 38.487 0.003 0.000 1.043 31 N HN 1.097 nan 8.380 nan 0.000 0.553 32 Q N -1.789 118.016 119.800 0.008 0.000 2.386 32 Q HA 0.467 4.807 4.340 0.001 0.000 0.274 32 Q C -1.827 174.182 176.000 0.015 0.000 1.011 32 Q CA -0.920 54.891 55.803 0.012 0.000 0.867 32 Q CB 1.203 29.951 28.738 0.017 0.000 1.409 32 Q HN -0.147 nan 8.270 nan 0.000 0.395 33 D N 2.739 123.150 120.400 0.018 0.000 2.533 33 D HA 0.066 4.706 4.640 0.001 0.000 0.236 33 D C -0.029 176.303 176.300 0.053 0.000 1.137 33 D CA 0.858 54.872 54.000 0.023 0.000 0.867 33 D CB 0.494 41.312 40.800 0.031 0.000 1.170 33 D HN 0.426 nan 8.370 nan 0.000 0.474 34 M N 1.693 121.328 119.600 0.059 0.000 2.248 34 M HA 0.021 4.502 4.480 0.001 0.000 0.337 34 M C 0.773 177.217 176.300 0.239 0.000 1.121 34 M CA 0.218 55.595 55.300 0.128 0.000 1.155 34 M CB 0.565 33.238 32.600 0.121 0.000 1.514 34 M HN 0.140 nan 8.290 nan 0.000 0.452 35 K N 2.880 123.395 120.400 0.192 0.000 2.258 35 K HA 0.255 4.576 4.320 0.001 0.000 0.284 35 K C -1.047 175.582 176.600 0.048 0.000 1.051 35 K CA -0.671 55.695 56.287 0.132 0.000 0.923 35 K CB 0.712 33.252 32.500 0.067 0.000 1.046 35 K HN 0.511 nan 8.250 nan 0.000 0.474 36 L N 5.628 126.790 121.223 -0.102 0.000 2.418 36 L HA 0.136 4.477 4.340 0.001 0.000 0.274 36 L C -0.454 176.261 176.870 -0.258 0.000 1.135 36 L CA 0.445 54.956 54.840 -0.548 0.000 0.870 36 L CB 0.532 42.333 42.059 -0.430 0.000 1.154 36 L HN 0.667 nan 8.230 nan 0.000 0.462 37 M N 4.547 124.013 119.600 -0.222 0.000 2.923 37 M HA 0.212 4.693 4.480 0.001 0.000 0.311 37 M C 0.209 176.526 176.300 0.028 0.000 1.376 37 M CA 0.155 55.438 55.300 -0.027 0.000 1.468 37 M CB -0.784 31.868 32.600 0.086 0.000 1.151 37 M HN 0.581 nan 8.290 nan 0.000 0.517 38 S N 1.965 117.621 115.700 -0.073 0.000 2.533 38 S HA 0.133 4.603 4.470 0.001 0.000 0.282 38 S C 0.407 174.889 174.600 -0.196 0.000 1.304 38 S CA -0.368 57.764 58.200 -0.113 0.000 1.063 38 S CB 0.356 63.479 63.200 -0.128 0.000 0.881 38 S HN 0.475 nan 8.310 nan 0.000 0.493 39 E N 2.627 122.662 120.200 -0.274 0.000 2.437 39 E HA 0.060 4.411 4.350 0.001 0.000 0.263 39 E C 0.318 176.622 176.600 -0.493 0.000 1.030 39 E CA -0.070 56.066 56.400 -0.439 0.000 0.934 39 E CB 0.083 29.521 29.700 -0.436 0.000 0.943 39 E HN 0.481 nan 8.360 nan 0.000 0.444 40 N N 0.869 119.069 118.700 -0.834 0.000 2.707 40 N HA -0.207 4.534 4.740 0.001 0.000 0.253 40 N C 0.200 175.296 175.510 -0.690 0.000 0.998 40 N CA 1.448 53.881 53.050 -1.029 0.000 0.751 40 N CB -1.730 36.593 38.487 -0.273 0.000 0.920 40 N HN 0.700 nan 8.380 nan 0.000 0.539 41 T N -5.865 108.280 114.554 -0.682 0.000 2.955 41 T HA 0.223 4.574 4.350 0.001 0.000 0.251 41 T C 0.646 175.192 174.700 -0.257 0.000 1.002 41 T CA -0.028 61.865 62.100 -0.344 0.000 0.970 41 T CB 0.425 69.150 68.868 -0.240 0.000 1.091 41 T HN -0.009 nan 8.240 nan 0.000 0.495 42 V N 3.462 123.172 119.914 -0.341 0.000 2.637 42 V HA 0.242 4.362 4.120 0.001 0.000 0.296 42 V C 0.412 176.566 176.094 0.101 0.000 1.046 42 V CA -0.592 61.659 62.300 -0.081 0.000 1.066 42 V CB 1.007 32.824 31.823 -0.011 0.000 0.968 42 V HN 0.430 nan 8.190 nan 0.000 0.483 43 D N 4.003 124.461 120.400 0.097 0.000 2.441 43 D HA 0.419 5.060 4.640 0.001 0.000 0.243 43 D C -0.007 176.376 176.300 0.139 0.000 1.257 43 D CA 0.399 54.469 54.000 0.117 0.000 1.027 43 D CB 0.179 41.019 40.800 0.068 0.000 1.084 43 D HN 0.733 nan 8.370 nan 0.000 0.514 44 A N 2.025 124.953 122.820 0.180 0.000 2.569 44 A HA 0.751 5.072 4.320 0.001 0.000 0.290 44 A C -0.643 176.891 177.584 -0.082 0.000 1.136 44 A CA -0.475 51.543 52.037 -0.033 0.000 0.710 44 A CB 1.083 19.900 19.000 -0.304 0.000 1.303 44 A HN 0.452 nan 8.150 nan 0.000 0.413 45 A N 0.770 123.521 122.820 -0.115 0.000 2.496 45 A HA 0.310 4.631 4.320 0.001 0.000 0.278 45 A C 0.889 178.375 177.584 -0.164 0.000 1.137 45 A CA 0.256 52.234 52.037 -0.098 0.000 0.805 45 A CB -0.463 18.469 19.000 -0.113 0.000 1.077 45 A HN 0.761 nan 8.150 nan 0.000 0.513 46 K N 1.626 121.916 120.400 -0.184 0.000 2.147 46 K HA -0.150 4.170 4.320 0.001 0.000 0.205 46 K C 1.681 178.156 176.600 -0.209 0.000 1.049 46 K CA 1.464 57.598 56.287 -0.255 0.000 0.936 46 K CB 0.132 32.599 32.500 -0.056 0.000 0.722 46 K HN 0.923 nan 8.250 nan 0.000 0.446 47 E N 1.479 121.589 120.200 -0.150 0.000 2.478 47 E HA -0.162 4.188 4.350 0.001 0.000 0.198 47 E C 0.913 177.401 176.600 -0.187 0.000 1.046 47 E CA 1.094 57.414 56.400 -0.134 0.000 0.870 47 E CB 0.134 29.777 29.700 -0.096 0.000 0.818 47 E HN 0.227 nan 8.360 nan 0.000 0.527 48 K N -0.574 119.654 120.400 -0.286 0.000 2.380 48 K HA 0.131 4.452 4.320 0.001 0.000 0.198 48 K C 0.779 177.024 176.600 -0.591 0.000 1.070 48 K CA 0.273 56.312 56.287 -0.413 0.000 1.040 48 K CB 0.387 32.570 32.500 -0.529 0.000 0.903 48 K HN 0.259 nan 8.250 nan 0.000 0.549 49 H N -0.579 118.210 119.070 -0.467 0.000 2.800 49 H HA 0.149 4.706 4.556 0.001 0.000 0.257 49 H C 0.191 175.225 175.328 -0.489 0.000 0.967 49 H CA -0.208 55.418 56.048 -0.704 0.000 1.192 49 H CB 0.742 29.486 29.762 -1.697 0.000 1.441 49 H HN -0.234 nan 8.280 nan 0.000 0.461 50 V N 4.773 124.528 119.914 -0.265 0.000 2.450 50 V HA 0.067 4.188 4.120 0.001 0.000 0.281 50 V C -2.087 174.004 176.094 -0.004 0.000 1.019 50 V CA -1.386 60.907 62.300 -0.012 0.000 1.062 50 V CB 0.540 32.375 31.823 0.021 0.000 0.979 50 V HN 0.118 nan 8.190 nan 0.000 0.477 51 P HA 0.098 nan 4.420 nan 0.000 0.268 51 P C -0.630 176.691 177.300 0.034 0.000 1.204 51 P CA 0.068 63.193 63.100 0.041 0.000 0.768 51 P CB 0.517 32.258 31.700 0.068 0.000 0.842 52 V N 5.662 125.596 119.914 0.034 0.000 2.347 52 V HA 0.292 4.413 4.120 0.001 0.000 0.280 52 V C 0.371 176.504 176.094 0.064 0.000 1.021 52 V CA -0.415 61.907 62.300 0.037 0.000 0.847 52 V CB 0.864 32.702 31.823 0.024 0.000 0.990 52 V HN 0.391 nan 8.190 nan 0.000 0.444 53 I N 4.578 125.189 120.570 0.069 0.000 2.312 53 I HA 0.375 4.545 4.170 0.001 0.000 0.291 53 I C 0.359 176.564 176.117 0.148 0.000 1.031 53 I CA 0.010 61.376 61.300 0.111 0.000 1.293 53 I CB 0.927 38.969 38.000 0.069 0.000 1.403 53 I HN 0.623 nan 8.210 nan 0.000 0.484 54 E N 7.503 127.810 120.200 0.179 0.000 2.129 54 E HA 0.212 4.562 4.350 0.001 0.000 0.268 54 E C -0.697 176.001 176.600 0.164 0.000 0.900 54 E CA -0.841 55.643 56.400 0.139 0.000 0.755 54 E CB 1.235 30.988 29.700 0.089 0.000 1.117 54 E HN 0.415 nan 8.360 nan 0.000 0.410 55 K N 5.952 126.415 120.400 0.105 0.000 2.322 55 K HA 0.239 4.559 4.320 0.001 0.000 0.283 55 K C -0.091 176.436 176.600 -0.121 0.000 1.042 55 K CA -0.189 56.042 56.287 -0.092 0.000 0.958 55 K CB 0.379 32.831 32.500 -0.079 0.000 0.984 55 K HN 0.533 nan 8.250 nan 0.000 0.473 56 I N -0.519 119.928 120.570 -0.205 0.000 3.108 56 I HA 0.382 4.552 4.170 0.001 0.000 0.312 56 I C -0.721 175.309 176.117 -0.145 0.000 1.095 56 I CA -1.281 59.949 61.300 -0.117 0.000 1.000 56 I CB 1.727 39.694 38.000 -0.055 0.000 1.229 56 I HN 0.449 nan 8.210 nan 0.000 0.454 57 D N 2.325 122.675 120.400 -0.083 0.000 2.389 57 D HA 0.392 5.032 4.640 0.001 0.000 0.263 57 D C 1.060 177.324 176.300 -0.060 0.000 1.255 57 D CA 1.899 55.857 54.000 -0.069 0.000 0.914 57 D CB 0.269 41.046 40.800 -0.039 0.000 1.116 57 D HN 1.016 nan 8.370 nan 0.000 0.502 58 G N 2.124 110.880 108.800 -0.072 0.000 2.157 58 G HA2 0.005 3.965 3.960 0.001 0.000 0.248 58 G HA3 0.005 3.965 3.960 0.001 0.000 0.248 58 G C 0.635 175.520 174.900 -0.025 0.000 0.979 58 G CA -0.096 44.984 45.100 -0.034 0.000 0.650 58 G HN 1.172 nan 8.290 nan 0.000 0.529 59 G N -1.572 107.153 108.800 -0.125 0.000 2.452 59 G HA2 0.605 4.565 3.960 0.001 0.000 0.224 59 G HA3 0.605 4.565 3.960 0.001 0.000 0.224 59 G C -1.433 173.267 174.900 -0.332 0.000 1.208 59 G CA -0.047 45.009 45.100 -0.072 0.000 0.946 59 G HN 0.868 nan 8.290 nan 0.000 0.481 60 Y N -0.170 120.217 120.300 0.146 0.000 2.571 60 Y HA 0.714 5.265 4.550 0.001 0.000 0.341 60 Y C -0.014 175.994 175.900 0.179 0.000 1.076 60 Y CA -0.835 57.354 58.100 0.148 0.000 1.029 60 Y CB 2.744 41.296 38.460 0.153 0.000 1.308 60 Y HN 0.575 nan 8.280 nan 0.000 0.461 61 K N 1.741 122.317 120.400 0.293 0.000 2.270 61 K HA 0.825 5.146 4.320 0.001 0.000 0.255 61 K C -2.037 174.694 176.600 0.218 0.000 0.936 61 K CA -0.637 55.764 56.287 0.190 0.000 0.809 61 K CB 1.540 34.099 32.500 0.098 0.000 1.131 61 K HN 0.515 nan 8.250 nan 0.000 0.427 62 V N 4.712 124.752 119.914 0.210 0.000 2.531 62 V HA 0.403 4.523 4.120 0.001 0.000 0.301 62 V C -0.887 175.280 176.094 0.121 0.000 1.034 62 V CA -0.869 61.546 62.300 0.191 0.000 0.865 62 V CB 1.501 33.493 31.823 0.280 0.000 0.995 62 V HN 0.856 nan 8.190 nan 0.000 0.424 63 K N 3.148 123.595 120.400 0.079 0.000 2.316 63 K HA 0.848 5.168 4.320 0.001 0.000 0.251 63 K C -1.582 175.032 176.600 0.024 0.000 0.934 63 K CA -0.814 55.500 56.287 0.044 0.000 0.802 63 K CB 2.506 35.023 32.500 0.027 0.000 1.171 63 K HN 0.300 nan 8.250 nan 0.000 0.426 64 V N 2.346 122.259 119.914 -0.000 0.000 2.350 64 V HA 0.552 4.672 4.120 0.001 0.000 0.276 64 V C 0.315 176.374 176.094 -0.059 0.000 1.028 64 V CA -0.002 62.273 62.300 -0.042 0.000 0.860 64 V CB 0.676 32.452 31.823 -0.078 0.000 0.990 64 V HN 1.047 nan 8.190 nan 0.000 0.453 65 G N 2.857 111.608 108.800 -0.082 0.000 2.976 65 G HA2 0.570 4.531 3.960 0.001 0.000 0.276 65 G HA3 0.570 4.531 3.960 0.001 0.000 0.276 65 G C 0.766 175.624 174.900 -0.070 0.000 1.207 65 G CA 0.174 45.219 45.100 -0.092 0.000 0.803 65 G HN 0.696 nan 8.290 nan 0.000 0.572 66 A N -1.264 121.514 122.820 -0.069 0.000 2.019 66 A HA 0.336 4.657 4.320 0.001 0.000 0.219 66 A C 0.796 178.346 177.584 -0.057 0.000 1.164 66 A CA 1.318 53.325 52.037 -0.049 0.000 0.644 66 A CB -0.388 18.586 19.000 -0.044 0.000 0.805 66 A HN 0.777 nan 8.150 nan 0.000 0.449 67 V N 0.256 120.120 119.914 -0.083 0.000 2.384 67 V HA 0.552 4.672 4.120 0.001 0.000 0.287 67 V C 0.566 176.600 176.094 -0.100 0.000 1.020 67 V CA -0.845 61.400 62.300 -0.091 0.000 0.850 67 V CB 0.813 32.568 31.823 -0.114 0.000 0.987 67 V HN 0.483 nan 8.190 nan 0.000 0.436 68 A N 4.333 127.109 122.820 -0.074 0.000 2.573 68 A HA 0.034 4.354 4.320 0.001 0.000 0.250 68 A C 0.445 177.975 177.584 -0.090 0.000 1.049 68 A CA 0.338 52.340 52.037 -0.058 0.000 0.767 68 A CB -0.474 18.501 19.000 -0.042 0.000 0.965 68 A HN 0.934 nan 8.150 nan 0.000 0.514 69 H N 3.413 122.375 119.070 -0.180 0.000 2.707 69 H HA 0.236 4.792 4.556 0.000 0.000 0.359 69 H C -2.327 172.882 175.328 -0.198 0.000 1.113 69 H CA -1.364 54.532 56.048 -0.253 0.000 1.422 69 H CB 0.662 30.235 29.762 -0.316 0.000 1.443 69 H HN 0.360 nan 8.280 nan 0.000 0.591 70 P HA 0.011 nan 4.420 nan 0.000 0.269 70 P C -0.124 177.200 177.300 0.041 0.000 1.215 70 P CA 0.147 63.103 63.100 -0.240 0.000 0.780 70 P CB 0.496 31.945 31.700 -0.419 0.000 0.898 71 M N 1.537 121.166 119.600 0.050 0.000 2.952 71 M HA 0.224 4.704 4.480 0.001 0.000 0.259 71 M C -0.333 175.999 176.300 0.054 0.000 1.306 71 M CA -0.008 55.364 55.300 0.119 0.000 0.626 71 M CB 0.063 32.717 32.600 0.089 0.000 1.423 71 M HN 0.340 nan 8.290 nan 0.000 0.459 72 E N 0.110 120.358 120.200 0.080 0.000 2.227 72 E HA 0.231 4.581 4.350 0.001 0.000 0.268 72 E C 0.610 177.217 176.600 0.012 0.000 0.990 72 E CA -0.525 55.902 56.400 0.045 0.000 0.856 72 E CB 1.912 31.664 29.700 0.086 0.000 1.159 72 E HN 0.358 nan 8.360 nan 0.000 0.401 73 E N 0.821 120.996 120.200 -0.041 0.000 2.147 73 E HA -0.261 4.090 4.350 0.001 0.000 0.199 73 E C 0.907 177.534 176.600 0.044 0.000 1.005 73 E CA 1.461 57.811 56.400 -0.082 0.000 0.810 73 E CB 0.264 29.943 29.700 -0.036 0.000 0.736 73 E HN 0.093 nan 8.360 nan 0.000 0.460 74 K N -1.062 119.425 120.400 0.145 0.000 2.358 74 K HA 0.136 4.457 4.320 0.001 0.000 0.200 74 K C -0.244 176.558 176.600 0.338 0.000 1.030 74 K CA 0.085 56.499 56.287 0.211 0.000 1.097 74 K CB 0.487 33.064 32.500 0.128 0.000 0.862 74 K HN 0.323 nan 8.250 nan 0.000 0.534 75 H N 0.110 119.351 119.070 0.284 0.000 3.287 75 H HA 0.359 4.916 4.556 0.001 0.000 0.329 75 H C -1.782 173.813 175.328 0.445 0.000 1.130 75 H CA -0.810 55.415 56.048 0.295 0.000 1.593 75 H CB 0.799 30.675 29.762 0.190 0.000 1.916 75 H HN 0.263 nan 8.280 nan 0.000 0.503 76 Y N 2.700 123.098 120.300 0.164 0.000 2.689 76 Y HA 0.436 4.986 4.550 0.001 0.000 0.333 76 Y C -1.970 173.887 175.900 -0.071 0.000 1.208 76 Y CA -1.780 56.346 58.100 0.042 0.000 1.055 76 Y CB 0.607 39.102 38.460 0.058 0.000 1.304 76 Y HN 0.184 nan 8.280 nan 0.000 0.455 77 I N 3.314 123.757 120.570 -0.211 0.000 2.322 77 I HA 0.190 4.360 4.170 0.001 0.000 0.292 77 I C 0.895 176.857 176.117 -0.258 0.000 1.060 77 I CA 0.026 61.112 61.300 -0.356 0.000 1.309 77 I CB 0.976 38.812 38.000 -0.273 0.000 1.415 77 I HN 0.863 nan 8.210 nan 0.000 0.492 78 Q N 5.083 124.617 119.800 -0.444 0.000 2.224 78 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 78 Q C -0.518 175.669 176.000 0.311 0.000 0.970 78 Q CA 1.303 57.032 55.803 -0.122 0.000 0.865 78 Q CB 0.205 28.881 28.738 -0.102 0.000 0.922 78 Q HN 0.789 nan 8.270 nan 0.000 0.445 79 W N -1.655 119.712 121.300 0.112 0.000 3.064 79 W HA 0.595 5.255 4.660 0.001 0.000 0.328 79 W C -2.146 174.403 176.519 0.049 0.000 1.210 79 W CA -0.985 56.377 57.345 0.028 0.000 1.178 79 W CB 0.326 29.649 29.460 -0.227 0.000 1.416 79 W HN -0.290 nan 8.180 nan 0.000 0.568 80 I N 1.990 122.766 120.570 0.343 0.000 2.545 80 I HA 0.423 4.594 4.170 0.001 0.000 0.292 80 I C -0.621 175.742 176.117 0.410 0.000 1.040 80 I CA -0.993 60.504 61.300 0.328 0.000 1.068 80 I CB 2.206 40.389 38.000 0.305 0.000 1.251 80 I HN 0.618 nan 8.210 nan 0.000 0.424 81 E N 5.892 126.262 120.200 0.283 0.000 2.266 81 E HA 0.571 4.922 4.350 0.001 0.000 0.268 81 E C -2.013 174.468 176.600 -0.198 0.000 0.879 81 E CA -0.810 55.634 56.400 0.074 0.000 0.762 81 E CB 2.705 32.492 29.700 0.145 0.000 1.199 81 E HN 0.417 nan 8.360 nan 0.000 0.422 82 L N 5.150 126.058 121.223 -0.525 0.000 2.349 82 L HA 0.438 4.778 4.340 0.001 0.000 0.278 82 L C -1.665 174.956 176.870 -0.414 0.000 0.996 82 L CA -0.468 54.004 54.840 -0.614 0.000 0.825 82 L CB 1.370 42.743 42.059 -1.143 0.000 1.243 82 L HN 0.604 nan 8.230 nan 0.000 0.412 83 L N 5.608 126.654 121.223 -0.295 0.000 2.276 83 L HA 0.810 5.150 4.340 0.001 0.000 0.286 83 L C -0.217 176.504 176.870 -0.248 0.000 1.024 83 L CA -0.482 54.222 54.840 -0.227 0.000 0.826 83 L CB 1.395 43.371 42.059 -0.139 0.000 1.211 83 L HN 0.778 nan 8.230 nan 0.000 0.422 84 A N 2.920 125.581 122.820 -0.265 0.000 2.385 84 A HA 0.601 4.921 4.320 0.001 0.000 0.290 84 A C -0.183 177.302 177.584 -0.165 0.000 1.094 84 A CA -0.468 51.434 52.037 -0.225 0.000 0.729 84 A CB 0.870 19.708 19.000 -0.270 0.000 1.194 84 A HN 0.855 nan 8.150 nan 0.000 0.442 85 D N 1.164 121.497 120.400 -0.110 0.000 3.955 85 D HA -0.185 4.455 4.640 0.001 0.000 0.142 85 D C -0.252 176.006 176.300 -0.070 0.000 0.877 85 D CA 1.617 55.573 54.000 -0.074 0.000 1.100 85 D CB -0.408 40.354 40.800 -0.062 0.000 0.533 85 D HN 0.633 nan 8.370 nan 0.000 0.546 86 D N 1.917 122.283 120.400 -0.057 0.000 2.525 86 D HA 0.169 4.809 4.640 0.001 0.000 0.229 86 D C -0.222 176.054 176.300 -0.041 0.000 1.202 86 D CA 0.236 54.212 54.000 -0.039 0.000 0.828 86 D CB 0.236 41.025 40.800 -0.018 0.000 1.008 86 D HN 0.141 nan 8.370 nan 0.000 0.493 87 K N -0.233 120.112 120.400 -0.092 0.000 2.203 87 K HA 0.542 4.863 4.320 0.001 0.000 0.251 87 K C -0.731 175.789 176.600 -0.134 0.000 0.944 87 K CA -0.564 55.655 56.287 -0.112 0.000 0.829 87 K CB 2.448 34.766 32.500 -0.302 0.000 1.125 87 K HN -0.107 nan 8.250 nan 0.000 0.430 88 C N 3.100 122.400 119.300 0.001 0.000 2.547 88 C HA 0.338 4.798 4.460 0.001 0.000 0.327 88 C C -1.226 173.895 174.990 0.218 0.000 1.076 88 C CA -1.062 57.965 59.018 0.014 0.000 1.390 88 C CB -0.676 27.069 27.740 0.008 0.000 1.918 88 C HN 0.631 nan 8.230 nan 0.000 0.438 89 Y N 1.821 122.040 120.300 -0.134 0.000 2.335 89 Y HA 0.498 5.048 4.550 0.001 0.000 0.339 89 Y C 0.883 176.757 175.900 -0.045 0.000 0.987 89 Y CA -0.515 57.547 58.100 -0.063 0.000 1.140 89 Y CB 1.252 39.684 38.460 -0.047 0.000 1.173 89 Y HN 0.488 nan 8.280 nan 0.000 0.486 90 T N 3.886 118.519 114.554 0.132 0.000 2.797 90 T HA 0.353 4.704 4.350 0.001 0.000 0.279 90 T C -0.569 174.157 174.700 0.043 0.000 0.991 90 T CA -0.790 61.301 62.100 -0.015 0.000 0.979 90 T CB 1.399 70.037 68.868 -0.384 0.000 0.943 90 T HN 0.386 nan 8.240 nan 0.000 0.444 91 Q N 2.853 122.722 119.800 0.115 0.000 2.401 91 Q HA 0.487 4.828 4.340 0.001 0.000 0.260 91 Q C -1.553 174.497 176.000 0.084 0.000 1.034 91 Q CA -0.500 55.372 55.803 0.114 0.000 0.737 91 Q CB 0.105 28.917 28.738 0.123 0.000 1.227 91 Q HN 0.500 nan 8.270 nan 0.000 0.488 92 F N 3.105 123.188 119.950 0.222 0.000 2.418 92 F HA 0.406 4.934 4.527 0.001 0.000 0.341 92 F C 0.168 176.100 175.800 0.219 0.000 1.120 92 F CA -0.012 58.148 58.000 0.266 0.000 1.232 92 F CB 0.575 39.691 39.000 0.192 0.000 1.175 92 F HN 0.429 nan 8.300 nan 0.000 0.569 93 L N 1.902 123.395 121.223 0.450 0.000 2.283 93 L HA 0.631 4.971 4.340 0.001 0.000 0.259 93 L C -0.794 176.288 176.870 0.353 0.000 1.027 93 L CA -1.190 53.842 54.840 0.320 0.000 0.828 93 L CB 2.335 44.551 42.059 0.262 0.000 1.380 93 L HN 0.481 nan 8.230 nan 0.000 0.425 94 K N 0.369 120.903 120.400 0.223 0.000 2.435 94 K HA 0.508 4.829 4.320 0.001 0.000 0.251 94 K C -2.688 173.895 176.600 -0.028 0.000 0.954 94 K CA -1.877 54.467 56.287 0.094 0.000 0.820 94 K CB 1.975 34.501 32.500 0.042 0.000 1.292 94 K HN 0.166 nan 8.250 nan 0.000 0.436 95 P HA -0.055 nan 4.420 nan 0.000 0.265 95 P C 0.569 177.814 177.300 -0.090 0.000 1.187 95 P CA 1.112 64.056 63.100 -0.261 0.000 0.766 95 P CB 0.501 31.962 31.700 -0.399 0.000 0.820 96 G N 1.123 109.901 108.800 -0.036 0.000 2.258 96 G HA2 -0.213 3.747 3.960 0.001 0.000 0.233 96 G HA3 -0.213 3.747 3.960 0.001 0.000 0.233 96 G C 0.138 175.041 174.900 0.005 0.000 1.006 96 G CA -0.311 44.779 45.100 -0.016 0.000 0.620 96 G HN 0.574 nan 8.290 nan 0.000 0.511 97 Q N 0.585 120.398 119.800 0.022 0.000 2.318 97 Q HA 0.668 5.008 4.340 0.001 0.000 0.222 97 Q C 0.532 176.555 176.000 0.037 0.000 1.003 97 Q CA -0.108 55.714 55.803 0.033 0.000 0.936 97 Q CB 1.119 29.889 28.738 0.053 0.000 1.204 97 Q HN 0.777 nan 8.270 nan 0.000 0.524 98 A N 2.366 125.204 122.820 0.029 0.000 2.440 98 A HA 0.262 4.582 4.320 0.001 0.000 0.251 98 A C -1.996 175.610 177.584 0.037 0.000 1.089 98 A CA -1.255 50.797 52.037 0.025 0.000 0.779 98 A CB -0.207 18.802 19.000 0.014 0.000 1.022 98 A HN 0.459 nan 8.150 nan 0.000 0.492 99 P HA 0.151 nan 4.420 nan 0.000 0.237 99 P C -0.806 176.512 177.300 0.030 0.000 1.788 99 P CA 0.351 63.473 63.100 0.037 0.000 1.061 99 P CB -0.588 31.131 31.700 0.031 0.000 1.967 100 E N 0.889 121.110 120.200 0.036 0.000 2.437 100 E HA 0.812 5.162 4.350 0.001 0.000 0.280 100 E C -1.858 174.750 176.600 0.014 0.000 1.044 100 E CA -1.388 55.033 56.400 0.036 0.000 0.826 100 E CB 1.522 31.237 29.700 0.024 0.000 1.358 100 E HN 0.083 nan 8.360 nan 0.000 0.459 101 A N 0.557 123.371 122.820 -0.010 0.000 2.606 101 A HA 0.633 4.953 4.320 0.001 0.000 0.293 101 A C -1.533 175.880 177.584 -0.284 0.000 1.082 101 A CA -0.707 51.219 52.037 -0.185 0.000 0.685 101 A CB 1.977 20.828 19.000 -0.249 0.000 1.284 101 A HN 0.342 nan 8.150 nan 0.000 0.408 102 V N 0.942 120.579 119.914 -0.461 0.000 2.495 102 V HA 0.659 4.779 4.120 0.001 0.000 0.298 102 V C -1.388 174.410 176.094 -0.493 0.000 1.031 102 V CA -0.255 61.868 62.300 -0.294 0.000 0.871 102 V CB 1.137 32.887 31.823 -0.121 0.000 0.988 102 V HN 0.665 nan 8.190 nan 0.000 0.432 103 F N 4.347 124.397 119.950 0.166 0.000 2.507 103 F HA 0.568 5.096 4.527 0.001 0.000 0.328 103 F C -0.084 175.846 175.800 0.216 0.000 1.136 103 F CA -0.641 57.493 58.000 0.224 0.000 0.930 103 F CB 1.620 40.781 39.000 0.269 0.000 1.166 103 F HN 0.192 nan 8.300 nan 0.000 0.436 104 L N 5.776 127.206 121.223 0.346 0.000 2.268 104 L HA 0.584 4.924 4.340 0.001 0.000 0.289 104 L C -0.380 176.667 176.870 0.296 0.000 1.064 104 L CA -0.094 54.891 54.840 0.241 0.000 0.824 104 L CB 0.652 42.803 42.059 0.152 0.000 1.202 104 L HN 0.648 nan 8.230 nan 0.000 0.433 105 I N 1.853 122.568 120.570 0.243 0.000 2.908 105 I HA 0.295 4.465 4.170 0.001 0.000 0.300 105 I C -1.354 174.846 176.117 0.139 0.000 1.385 105 I CA -0.565 60.847 61.300 0.187 0.000 1.004 105 I CB 2.979 41.044 38.000 0.108 0.000 1.309 105 I HN 0.418 nan 8.210 nan 0.000 0.449 106 E N 5.132 125.387 120.200 0.092 0.000 2.092 106 E HA 0.766 5.117 4.350 0.001 0.000 0.271 106 E C -1.041 175.602 176.600 0.072 0.000 0.919 106 E CA -0.335 56.109 56.400 0.074 0.000 0.760 106 E CB 1.771 31.500 29.700 0.048 0.000 1.106 106 E HN 0.697 nan 8.360 nan 0.000 0.408 107 A N 1.820 124.712 122.820 0.120 0.000 2.560 107 A HA 0.607 4.927 4.320 0.001 0.000 0.300 107 A C 0.205 177.887 177.584 0.163 0.000 1.062 107 A CA -0.165 51.928 52.037 0.092 0.000 0.767 107 A CB 0.630 19.645 19.000 0.026 0.000 1.288 107 A HN 0.531 nan 8.150 nan 0.000 0.396 108 A N 1.568 124.447 122.820 0.098 0.000 1.898 108 A HA 0.503 4.824 4.320 0.001 0.000 0.214 108 A C 1.468 179.108 177.584 0.094 0.000 1.183 108 A CA 2.111 54.216 52.037 0.114 0.000 0.622 108 A CB -0.388 18.648 19.000 0.059 0.000 0.824 108 A HN 1.992 nan 8.150 nan 0.000 0.444 109 K N 0.458 120.869 120.400 0.018 0.000 2.213 109 K HA 0.637 4.957 4.320 0.001 0.000 0.270 109 K C -0.539 175.991 176.600 -0.115 0.000 1.002 109 K CA -0.077 56.188 56.287 -0.036 0.000 0.868 109 K CB 0.503 32.983 32.500 -0.033 0.000 1.093 109 K HN 1.341 nan 8.250 nan 0.000 0.454 110 V N -1.615 118.178 119.914 -0.202 0.000 3.007 110 V HA 0.860 4.981 4.120 0.001 0.000 0.311 110 V C -0.713 175.234 176.094 -0.244 0.000 1.120 110 V CA -0.946 61.172 62.300 -0.303 0.000 0.980 110 V CB 1.797 33.256 31.823 -0.607 0.000 1.033 110 V HN 0.470 nan 8.190 nan 0.000 0.429 111 V N 2.377 122.159 119.914 -0.219 0.000 2.495 111 V HA 0.888 5.009 4.120 0.001 0.000 0.298 111 V C 0.478 176.471 176.094 -0.168 0.000 1.031 111 V CA 0.092 62.298 62.300 -0.156 0.000 0.871 111 V CB 1.536 33.290 31.823 -0.116 0.000 0.988 111 V HN 1.444 nan 8.190 nan 0.000 0.432 112 A N 6.053 128.804 122.820 -0.115 0.000 2.318 112 A HA 0.887 5.208 4.320 0.001 0.000 0.324 112 A C -0.214 177.371 177.584 0.000 0.000 1.170 112 A CA -0.706 51.287 52.037 -0.074 0.000 0.810 112 A CB 0.957 19.935 19.000 -0.036 0.000 1.198 112 A HN 0.824 nan 8.150 nan 0.000 0.484 113 R N 0.524 121.058 120.500 0.057 0.000 2.854 113 R HA 0.831 5.171 4.340 0.001 0.000 0.271 113 R C -0.835 175.596 176.300 0.219 0.000 0.994 113 R CA -0.651 55.535 56.100 0.144 0.000 0.945 113 R CB 2.538 32.973 30.300 0.224 0.000 1.194 113 R HN 0.910 nan 8.270 nan 0.000 0.476 114 A N 1.361 124.333 122.820 0.253 0.000 2.549 114 A HA 0.543 4.864 4.320 0.001 0.000 0.297 114 A C -2.144 175.509 177.584 0.116 0.000 1.061 114 A CA -0.559 51.552 52.037 0.123 0.000 0.690 114 A CB 1.636 20.676 19.000 0.067 0.000 1.287 114 A HN 0.714 nan 8.150 nan 0.000 0.402 115 Y N 0.960 120.977 120.300 -0.470 0.000 2.338 115 Y HA 0.521 5.072 4.550 0.001 0.000 0.333 115 Y C -0.323 175.261 175.900 -0.527 0.000 0.968 115 Y CA -0.666 57.090 58.100 -0.574 0.000 1.123 115 Y CB 1.631 39.287 38.460 -1.340 0.000 1.165 115 Y HN 1.012 nan 8.280 nan 0.000 0.452 116 C N 7.996 126.883 119.300 -0.689 0.000 2.295 116 C HA 0.248 4.708 4.460 0.001 0.000 0.331 116 C C 1.419 176.062 174.990 -0.579 0.000 1.280 116 C CA -0.364 58.379 59.018 -0.458 0.000 1.746 116 C CB -0.381 27.340 27.740 -0.032 0.000 2.328 116 C HN 1.054 nan 8.230 nan 0.000 0.521 117 N N 4.872 123.389 118.700 -0.306 0.000 2.272 117 N HA -0.179 4.561 4.740 0.001 0.000 0.185 117 N C 1.082 176.529 175.510 -0.104 0.000 1.014 117 N CA 1.779 54.770 53.050 -0.100 0.000 0.870 117 N CB -0.059 38.392 38.487 -0.061 0.000 0.975 117 N HN 0.700 nan 8.380 nan 0.000 0.433 118 I N 0.428 120.913 120.570 -0.142 0.000 2.947 118 I HA -0.011 4.159 4.170 0.001 0.000 0.263 118 I C 1.053 176.913 176.117 -0.429 0.000 1.130 118 I CA 0.717 61.830 61.300 -0.312 0.000 1.448 118 I CB -1.181 36.484 38.000 -0.559 0.000 1.222 118 I HN 0.111 nan 8.210 nan 0.000 0.453 119 H N 0.796 119.846 119.070 -0.033 0.000 2.526 119 H HA 0.444 5.000 4.556 0.000 0.000 0.274 119 H C 1.176 176.474 175.328 -0.050 0.000 0.999 119 H CA 0.526 56.538 56.048 -0.060 0.000 1.157 119 H CB 0.059 29.674 29.762 -0.245 0.000 1.407 119 H HN 0.418 nan 8.280 nan 0.000 0.568 120 G N 0.178 108.809 108.800 -0.281 0.000 2.615 120 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 120 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 120 G C -0.819 173.844 174.900 -0.395 0.000 1.339 120 G CA -0.521 44.317 45.100 -0.437 0.000 0.884 120 G HN 0.560 nan 8.290 nan 0.000 0.559 121 H N -0.589 118.308 119.070 -0.288 0.000 2.527 121 H HA 0.530 5.087 4.556 0.001 0.000 0.321 121 H C -0.652 174.425 175.328 -0.419 0.000 1.087 121 H CA -0.605 55.388 56.048 -0.091 0.000 1.337 121 H CB 0.600 30.393 29.762 0.051 0.000 1.440 121 H HN 0.480 nan 8.280 nan 0.000 0.490 122 W N 4.058 125.381 121.300 0.039 0.000 3.033 122 W HA 0.342 5.002 4.660 -0.000 0.000 0.336 122 W C -0.997 175.455 176.519 -0.111 0.000 1.173 122 W CA -0.744 56.562 57.345 -0.066 0.000 1.185 122 W CB 1.552 31.010 29.460 -0.003 0.000 1.425 122 W HN 0.556 nan 8.180 nan 0.000 0.536 123 K N 0.802 121.268 120.400 0.110 0.000 2.522 123 K HA 1.005 5.326 4.320 0.001 0.000 0.275 123 K C -1.383 175.248 176.600 0.052 0.000 1.006 123 K CA -1.173 55.131 56.287 0.027 0.000 0.890 123 K CB 2.227 34.669 32.500 -0.096 0.000 1.475 123 K HN 0.606 nan 8.250 nan 0.000 0.441 124 A N 0.665 123.494 122.820 0.014 0.000 2.608 124 A HA 0.577 4.897 4.320 0.001 0.000 0.292 124 A C -1.918 175.648 177.584 -0.029 0.000 1.066 124 A CA -0.791 51.250 52.037 0.008 0.000 0.676 124 A CB 1.594 20.610 19.000 0.027 0.000 1.277 124 A HN 0.909 nan 8.150 nan 0.000 0.413 125 E N 0.755 120.936 120.200 -0.031 0.000 2.393 125 E HA 0.646 4.997 4.350 0.001 0.000 0.273 125 E C -0.661 175.917 176.600 -0.037 0.000 0.918 125 E CA -1.040 55.326 56.400 -0.055 0.000 0.773 125 E CB 1.557 31.225 29.700 -0.054 0.000 1.275 125 E HN 0.679 nan 8.360 nan 0.000 0.451 126 N N 0.000 118.670 118.700 -0.049 0.000 1.763 126 N HA 0.000 4.740 4.740 0.001 0.000 0.220 126 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 126 N CB 0.000 38.502 38.487 0.025 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667