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 1awh_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.164 176.117 0.079 0.000 1.063 16 I CA 0.000 61.356 61.300 0.093 0.000 1.566 16 I CB 0.000 38.041 38.000 0.069 0.000 1.214 17 V N 4.229 124.189 119.914 0.077 0.000 2.546 17 V HA 0.255 4.374 4.120 -0.001 0.000 0.284 17 V C 0.624 176.751 176.094 0.055 0.000 1.050 17 V CA -0.026 62.306 62.300 0.052 0.000 0.981 17 V CB 1.040 32.879 31.823 0.026 0.000 0.990 17 V HN 0.932 nan 8.190 nan 0.000 0.474 18 E N 1.984 122.207 120.200 0.039 0.000 2.287 18 E HA -0.139 4.211 4.350 -0.001 0.000 0.229 18 E C 0.085 176.710 176.600 0.042 0.000 1.194 18 E CA 0.801 57.221 56.400 0.033 0.000 0.704 18 E CB -1.129 28.587 29.700 0.026 0.000 1.216 18 E HN 1.103 nan 8.360 nan 0.000 0.381 19 G N -0.688 108.135 108.800 0.037 0.000 2.975 19 G HA2 0.752 4.711 3.960 -0.001 0.000 0.291 19 G HA3 0.752 4.711 3.960 -0.001 0.000 0.291 19 G C -0.595 174.318 174.900 0.023 0.000 1.334 19 G CA -0.081 45.042 45.100 0.038 0.000 0.843 19 G HN 0.651 nan 8.290 nan 0.000 0.548 20 S N -0.889 114.821 115.700 0.017 0.000 2.677 20 S HA 0.597 5.067 4.470 -0.001 0.000 0.304 20 S C -1.122 173.479 174.600 0.002 0.000 1.108 20 S CA -0.706 57.501 58.200 0.012 0.000 0.944 20 S CB 1.979 65.189 63.200 0.017 0.000 1.127 20 S HN 0.377 nan 8.310 nan 0.000 0.511 21 D N 1.513 121.920 120.400 0.011 0.000 2.472 21 D HA 0.456 5.096 4.640 -0.001 0.000 0.237 21 D C 0.465 176.785 176.300 0.033 0.000 1.141 21 D CA 0.579 54.590 54.000 0.018 0.000 0.875 21 D CB 0.653 41.483 40.800 0.051 0.000 1.192 21 D HN 0.843 nan 8.370 nan 0.000 0.450 22 A N 2.531 125.379 122.820 0.047 0.000 2.304 22 A HA 0.320 4.639 4.320 -0.001 0.000 0.271 22 A C 0.354 177.993 177.584 0.092 0.000 1.091 22 A CA -0.454 51.606 52.037 0.038 0.000 0.812 22 A CB 0.434 19.420 19.000 -0.025 0.000 1.056 22 A HN 0.539 nan 8.150 nan 0.000 0.489 23 E N 0.193 120.384 120.200 -0.014 0.000 2.283 23 E HA 0.383 4.733 4.350 -0.001 0.000 0.267 23 E C -0.658 175.840 176.600 -0.170 0.000 1.045 23 E CA -0.406 55.956 56.400 -0.064 0.000 0.884 23 E CB 1.105 30.775 29.700 -0.050 0.000 1.106 23 E HN 0.554 nan 8.360 nan 0.000 0.408 24 I N 1.995 122.412 120.570 -0.255 0.000 2.683 24 I HA -0.056 4.114 4.170 -0.001 0.000 0.286 24 I C 1.467 177.522 176.117 -0.104 0.000 1.175 24 I CA 1.057 62.200 61.300 -0.261 0.000 1.429 24 I CB -0.004 37.866 38.000 -0.217 0.000 1.371 24 I HN 0.918 nan 8.210 nan 0.000 0.569 25 G N 4.928 113.703 108.800 -0.042 0.000 2.245 25 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.264 25 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.264 25 G C 0.991 175.763 174.900 -0.213 0.000 0.985 25 G CA 0.653 45.700 45.100 -0.088 0.000 0.625 25 G HN 0.664 nan 8.290 nan 0.000 0.536 26 M N 0.287 119.761 119.600 -0.209 0.000 2.213 26 M HA 0.176 4.656 4.480 -0.001 0.000 0.263 26 M C 1.400 177.405 176.300 -0.492 0.000 1.062 26 M CA 2.042 57.183 55.300 -0.265 0.000 1.105 26 M CB 0.141 32.633 32.600 -0.179 0.000 1.385 26 M HN 0.239 nan 8.290 nan 0.000 0.417 27 S N -0.228 115.144 115.700 -0.546 0.000 2.204 27 S HA 0.319 4.789 4.470 -0.001 0.000 0.178 27 S C -2.111 171.837 174.600 -1.087 0.000 1.493 27 S CA -1.259 56.384 58.200 -0.928 0.000 1.266 27 S CB 0.417 63.294 63.200 -0.537 0.000 1.232 27 S HN 0.132 nan 8.310 nan 0.000 0.406 28 P HA -0.045 nan 4.420 nan 0.000 0.223 28 P C 0.674 177.690 177.300 -0.473 0.000 1.144 28 P CA 0.746 63.460 63.100 -0.644 0.000 0.783 28 P CB -0.082 31.351 31.700 -0.445 0.000 0.771 29 W N -1.241 120.045 121.300 -0.022 0.000 3.047 29 W HA 0.259 4.919 4.660 -0.001 0.000 0.250 29 W C 0.462 177.010 176.519 0.048 0.000 1.314 29 W CA -0.433 56.910 57.345 -0.002 0.000 1.540 29 W CB -1.694 27.746 29.460 -0.033 0.000 1.127 29 W HN -0.130 nan 8.180 nan 0.000 0.679 30 Q N 2.385 122.189 119.800 0.006 0.000 2.301 30 Q HA 0.221 4.561 4.340 -0.001 0.000 0.262 30 Q C -0.385 175.740 176.000 0.209 0.000 1.168 30 Q CA 0.107 55.987 55.803 0.129 0.000 0.908 30 Q CB 0.336 29.065 28.738 -0.015 0.000 1.348 30 Q HN 0.120 nan 8.270 nan 0.000 0.441 31 V N 5.153 125.214 119.914 0.245 0.000 2.904 31 V HA 0.342 4.462 4.120 -0.001 0.000 0.305 31 V C 0.189 176.470 176.094 0.311 0.000 1.067 31 V CA -0.555 61.891 62.300 0.244 0.000 1.044 31 V CB 1.476 33.426 31.823 0.212 0.000 1.050 31 V HN 0.918 nan 8.190 nan 0.000 0.475 32 M N 4.663 124.417 119.600 0.256 0.000 2.142 32 M HA 0.456 4.936 4.480 -0.001 0.000 0.299 32 M C -1.468 174.943 176.300 0.185 0.000 0.960 32 M CA -0.521 54.918 55.300 0.231 0.000 0.920 32 M CB 1.181 33.808 32.600 0.044 0.000 1.541 32 M HN 0.522 nan 8.290 nan 0.000 0.429 33 L N 5.950 127.287 121.223 0.190 0.000 2.295 33 L HA 0.403 4.742 4.340 -0.001 0.000 0.288 33 L C -1.809 175.168 176.870 0.179 0.000 1.079 33 L CA 0.232 55.168 54.840 0.160 0.000 0.830 33 L CB 0.211 42.343 42.059 0.122 0.000 1.200 33 L HN 0.805 nan 8.230 nan 0.000 0.438 34 F N 5.262 125.214 119.950 0.004 0.000 2.492 34 F HA 0.493 5.019 4.527 -0.000 0.000 0.327 34 F C 0.280 176.072 175.800 -0.014 0.000 1.079 34 F CA -0.707 57.281 58.000 -0.019 0.000 0.967 34 F CB 1.390 40.369 39.000 -0.035 0.000 1.169 34 F HN 0.424 nan 8.300 nan 0.000 0.472 35 R N 3.780 124.064 120.500 -0.359 0.000 2.407 35 R HA 0.251 4.590 4.340 -0.001 0.000 0.303 35 R C 0.682 176.944 176.300 -0.062 0.000 0.981 35 R CA -0.458 55.539 56.100 -0.171 0.000 0.905 35 R CB 1.425 31.571 30.300 -0.255 0.000 1.099 35 R HN 0.821 nan 8.270 nan 0.000 0.459 36 K N 2.825 123.240 120.400 0.025 0.000 2.362 36 K HA 0.051 4.370 4.320 -0.001 0.000 0.200 36 K C -1.449 175.171 176.600 0.033 0.000 1.046 36 K CA 0.055 56.385 56.287 0.072 0.000 0.952 36 K CB -0.404 32.124 32.500 0.047 0.000 0.753 36 K HN 0.504 nan 8.250 nan 0.000 0.466 37 P HA -0.101 nan 4.420 nan 0.000 0.270 37 P C -1.048 176.190 177.300 -0.103 0.000 1.227 37 P CA 0.372 63.438 63.100 -0.056 0.000 0.788 37 P CB 0.444 32.110 31.700 -0.057 0.000 0.926 38 Q N 1.003 120.764 119.800 -0.066 0.000 2.244 38 Q HA 0.117 4.457 4.340 -0.001 0.000 0.278 38 Q C 0.263 176.087 176.000 -0.294 0.000 1.093 38 Q CA 0.992 56.716 55.803 -0.132 0.000 0.916 38 Q CB 0.303 29.138 28.738 0.161 0.000 1.159 38 Q HN 0.455 nan 8.270 nan 0.000 0.384 39 E N 1.962 121.752 120.200 -0.683 0.000 2.407 39 E HA 0.270 4.620 4.350 -0.001 0.000 0.279 39 E C -1.820 174.280 176.600 -0.833 0.000 1.012 39 E CA -0.694 55.383 56.400 -0.538 0.000 0.800 39 E CB 1.768 31.280 29.700 -0.312 0.000 1.276 39 E HN 0.388 nan 8.360 nan 0.000 0.452 40 L N 5.620 126.584 121.223 -0.432 0.000 2.264 40 L HA 0.334 4.674 4.340 -0.001 0.000 0.289 40 L C -0.171 176.632 176.870 -0.112 0.000 1.044 40 L CA -0.005 54.682 54.840 -0.255 0.000 0.807 40 L CB 0.768 42.803 42.059 -0.040 0.000 1.192 40 L HN 0.821 nan 8.230 nan 0.000 0.425 41 L N 4.592 125.771 121.223 -0.073 0.000 2.189 41 L HA 0.182 4.521 4.340 -0.001 0.000 0.199 41 L C 0.554 177.450 176.870 0.044 0.000 1.074 41 L CA 0.618 55.445 54.840 -0.021 0.000 0.783 41 L CB 0.012 42.056 42.059 -0.023 0.000 0.955 41 L HN 0.640 nan 8.230 nan 0.000 0.460 42 c N -2.136 116.510 118.600 0.078 0.000 3.276 42 c HA 0.683 5.252 4.570 -0.001 0.000 0.370 42 c C 0.301 174.501 174.090 0.183 0.000 1.624 42 c CA -0.967 55.434 56.329 0.119 0.000 1.179 42 c CB 0.720 43.271 42.510 0.068 0.000 1.909 42 c HN 0.371 nan 8.230 nan 0.000 0.434 43 G N -0.450 108.473 108.800 0.204 0.000 2.491 43 G HA2 0.864 4.824 3.960 -0.001 0.000 0.327 43 G HA3 0.864 4.824 3.960 -0.001 0.000 0.327 43 G C -0.747 174.273 174.900 0.200 0.000 1.189 43 G CA 0.390 45.639 45.100 0.249 0.000 0.956 43 G HN 1.514 nan 8.290 nan 0.000 0.491 44 A N -0.762 122.192 122.820 0.224 0.000 2.524 44 A HA 0.872 5.192 4.320 -0.001 0.000 0.303 44 A C -0.710 177.012 177.584 0.229 0.000 1.195 44 A CA -0.368 51.792 52.037 0.204 0.000 0.651 44 A CB 1.248 20.359 19.000 0.184 0.000 1.323 44 A HN 1.324 nan 8.150 nan 0.000 0.479 45 S N -0.751 115.085 115.700 0.225 0.000 2.549 45 S HA 0.632 5.102 4.470 -0.001 0.000 0.280 45 S C -1.498 173.249 174.600 0.245 0.000 1.109 45 S CA -0.429 57.922 58.200 0.252 0.000 0.905 45 S CB 1.190 64.526 63.200 0.225 0.000 1.081 45 S HN 0.683 nan 8.310 nan 0.000 0.477 46 L N 5.256 126.641 121.223 0.270 0.000 2.261 46 L HA 0.452 4.792 4.340 -0.001 0.000 0.289 46 L C 0.933 177.921 176.870 0.198 0.000 1.059 46 L CA -0.143 54.842 54.840 0.241 0.000 0.816 46 L CB 0.563 42.757 42.059 0.225 0.000 1.191 46 L HN 0.788 nan 8.230 nan 0.000 0.431 47 I N 0.341 121.031 120.570 0.201 0.000 4.057 47 I HA 0.274 4.444 4.170 -0.001 0.000 0.334 47 I C 0.538 176.738 176.117 0.138 0.000 1.308 47 I CA 0.010 61.389 61.300 0.133 0.000 1.125 47 I CB 0.737 38.800 38.000 0.105 0.000 1.034 47 I HN 0.512 nan 8.210 nan 0.000 0.401 48 S N 1.046 116.890 115.700 0.241 0.000 2.661 48 S HA 0.172 4.642 4.470 -0.001 0.000 0.268 48 S C 0.007 174.872 174.600 0.441 0.000 1.162 48 S CA 0.110 58.499 58.200 0.315 0.000 0.817 48 S CB 1.090 64.541 63.200 0.419 0.000 1.141 48 S HN 0.378 nan 8.310 nan 0.000 0.477 49 D N 1.422 122.093 120.400 0.453 0.000 2.221 49 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 49 D C 1.407 177.765 176.300 0.097 0.000 0.982 49 D CA 1.273 55.396 54.000 0.205 0.000 0.857 49 D CB -0.244 40.518 40.800 -0.063 0.000 0.934 49 D HN 0.580 nan 8.370 nan 0.000 0.475 50 R N -1.207 119.344 120.500 0.085 0.000 2.437 50 R HA 0.157 4.496 4.340 -0.001 0.000 0.257 50 R C -0.467 175.706 176.300 -0.211 0.000 0.927 50 R CA -0.420 55.598 56.100 -0.136 0.000 1.078 50 R CB -0.646 29.463 30.300 -0.318 0.000 1.161 50 R HN 0.126 nan 8.270 nan 0.000 0.529 51 W N 0.887 122.257 121.300 0.116 0.000 2.587 51 W HA 0.570 5.230 4.660 -0.001 0.000 0.324 51 W C -0.712 175.882 176.519 0.126 0.000 1.040 51 W CA -0.828 56.586 57.345 0.115 0.000 1.222 51 W CB 2.180 31.698 29.460 0.096 0.000 1.381 51 W HN -0.349 nan 8.180 nan 0.000 0.483 52 V N 4.616 124.812 119.914 0.470 0.000 2.656 52 V HA 0.512 4.632 4.120 -0.001 0.000 0.307 52 V C -1.054 175.232 176.094 0.320 0.000 1.051 52 V CA -1.089 61.405 62.300 0.323 0.000 0.893 52 V CB 1.811 33.778 31.823 0.241 0.000 0.999 52 V HN 0.370 nan 8.190 nan 0.000 0.426 53 L N 3.913 125.289 121.223 0.256 0.000 2.362 53 L HA 0.920 5.260 4.340 -0.001 0.000 0.275 53 L C -0.319 176.671 176.870 0.199 0.000 0.998 53 L CA 0.632 55.612 54.840 0.233 0.000 0.820 53 L CB 2.125 44.304 42.059 0.200 0.000 1.270 53 L HN 0.794 nan 8.230 nan 0.000 0.415 54 T N 2.951 117.614 114.554 0.180 0.000 2.812 54 T HA 0.814 5.164 4.350 -0.001 0.000 0.294 54 T C -0.981 173.767 174.700 0.080 0.000 1.159 54 T CA -0.085 62.090 62.100 0.125 0.000 1.008 54 T CB 1.371 70.299 68.868 0.100 0.000 1.289 54 T HN 0.942 nan 8.240 nan 0.000 0.514 55 A N 1.134 123.959 122.820 0.009 0.000 2.440 55 A HA 0.637 4.957 4.320 -0.001 0.000 0.251 55 A C 1.639 179.136 177.584 -0.146 0.000 1.089 55 A CA 0.364 52.362 52.037 -0.065 0.000 0.779 55 A CB -0.187 18.726 19.000 -0.144 0.000 1.022 55 A HN 1.222 nan 8.150 nan 0.000 0.492 56 A N 1.714 124.420 122.820 -0.191 0.000 1.873 56 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 56 A C 1.852 179.282 177.584 -0.257 0.000 1.193 56 A CA 1.976 53.796 52.037 -0.362 0.000 0.629 56 A CB -1.281 17.163 19.000 -0.926 0.000 0.826 56 A HN 1.214 nan 8.150 nan 0.000 0.447 57 H N -1.482 117.524 119.070 -0.107 0.000 2.554 57 H HA -0.122 4.434 4.556 -0.001 0.000 0.290 57 H C 1.649 177.017 175.328 0.068 0.000 1.058 57 H CA 1.289 57.404 56.048 0.113 0.000 1.224 57 H CB -0.689 29.212 29.762 0.232 0.000 1.359 57 H HN 0.442 nan 8.280 nan 0.000 0.589 58 c N 0.933 119.413 118.600 -0.200 0.000 2.485 58 c HA 0.233 4.803 4.570 -0.001 0.000 0.277 58 c C 1.529 175.609 174.090 -0.016 0.000 1.376 58 c CA -0.282 55.987 56.329 -0.100 0.000 1.759 58 c CB -0.529 41.905 42.510 -0.127 0.000 1.970 58 c HN 0.361 nan 8.230 nan 0.000 0.509 59 L N 0.431 121.643 121.223 -0.018 0.000 2.365 59 L HA 0.481 4.821 4.340 -0.001 0.000 0.267 59 L C 0.518 177.394 176.870 0.010 0.000 1.033 59 L CA -0.048 54.790 54.840 -0.003 0.000 0.802 59 L CB 1.007 43.061 42.059 -0.007 0.000 1.267 59 L HN 0.127 nan 8.230 nan 0.000 0.457 60 T N -3.755 110.788 114.554 -0.019 0.000 2.930 60 T HA 0.341 4.690 4.350 -0.001 0.000 0.290 60 T C 0.567 175.254 174.700 -0.022 0.000 1.052 60 T CA -0.764 61.322 62.100 -0.023 0.000 1.017 60 T CB 2.055 70.909 68.868 -0.024 0.000 1.137 60 T HN 0.554 nan 8.240 nan 0.000 0.511 61 E N 2.003 122.184 120.200 -0.032 0.000 2.241 61 E HA -0.342 4.007 4.350 -0.001 0.000 0.244 61 E C 1.757 178.348 176.600 -0.015 0.000 1.070 61 E CA 2.428 58.811 56.400 -0.029 0.000 0.998 61 E CB -0.672 29.003 29.700 -0.041 0.000 0.879 61 E HN 0.884 nan 8.360 nan 0.000 0.501 62 N N 0.903 119.593 118.700 -0.016 0.000 2.760 62 N HA -0.178 4.562 4.740 -0.001 0.000 0.200 62 N C -0.110 175.396 175.510 -0.007 0.000 1.306 62 N CA 1.486 54.530 53.050 -0.011 0.000 0.957 62 N CB -0.059 38.420 38.487 -0.014 0.000 1.041 62 N HN 0.314 nan 8.380 nan 0.000 0.448 63 D N -0.747 119.650 120.400 -0.005 0.000 2.504 63 D HA 0.188 4.828 4.640 -0.001 0.000 0.276 63 D C -0.085 176.221 176.300 0.009 0.000 1.073 63 D CA -0.188 53.809 54.000 -0.004 0.000 0.905 63 D CB 0.391 41.183 40.800 -0.013 0.000 1.350 63 D HN 0.010 nan 8.370 nan 0.000 0.496 64 L N 1.597 122.828 121.223 0.014 0.000 2.399 64 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 64 L C -0.151 176.751 176.870 0.055 0.000 1.114 64 L CA -0.526 54.336 54.840 0.037 0.000 0.804 64 L CB 0.594 42.678 42.059 0.041 0.000 1.146 64 L HN 0.073 nan 8.230 nan 0.000 0.451 65 L N 2.658 123.939 121.223 0.096 0.000 2.436 65 L HA 0.551 4.891 4.340 -0.001 0.000 0.268 65 L C -1.051 175.891 176.870 0.119 0.000 0.974 65 L CA -0.477 54.422 54.840 0.099 0.000 0.826 65 L CB 2.183 44.322 42.059 0.134 0.000 1.291 65 L HN 0.285 nan 8.230 nan 0.000 0.406 66 V N 5.764 125.726 119.914 0.079 0.000 2.481 66 V HA 0.543 4.662 4.120 -0.001 0.000 0.286 66 V C -0.139 175.986 176.094 0.051 0.000 1.042 66 V CA -0.542 61.810 62.300 0.086 0.000 0.928 66 V CB 1.889 33.763 31.823 0.085 0.000 0.986 66 V HN 0.751 nan 8.190 nan 0.000 0.462 67 R N 5.086 125.613 120.500 0.045 0.000 2.422 67 R HA 0.561 4.901 4.340 -0.001 0.000 0.307 67 R C -1.130 175.199 176.300 0.047 0.000 1.004 67 R CA -0.390 55.710 56.100 0.001 0.000 0.882 67 R CB 1.296 31.528 30.300 -0.113 0.000 1.164 67 R HN 0.573 nan 8.270 nan 0.000 0.489 68 I N 1.562 122.175 120.570 0.072 0.000 2.474 68 I HA 0.352 4.521 4.170 -0.001 0.000 0.287 68 I C 1.274 177.445 176.117 0.091 0.000 1.048 68 I CA 0.372 61.737 61.300 0.108 0.000 1.383 68 I CB 1.344 39.419 38.000 0.125 0.000 1.412 68 I HN 0.885 nan 8.210 nan 0.000 0.531 69 G N 3.804 112.674 108.800 0.116 0.000 2.131 69 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.201 69 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.201 69 G C -0.050 174.873 174.900 0.037 0.000 1.000 69 G CA -0.076 45.076 45.100 0.086 0.000 0.680 69 G HN 0.708 nan 8.290 nan 0.000 0.514 70 K N -1.933 118.548 120.400 0.134 0.000 2.306 70 K HA 0.846 5.165 4.320 -0.001 0.000 0.236 70 K C 0.400 177.247 176.600 0.412 0.000 1.013 70 K CA -0.765 55.608 56.287 0.143 0.000 0.857 70 K CB 1.799 34.307 32.500 0.013 0.000 1.214 70 K HN 0.099 nan 8.250 nan 0.000 0.449 71 H N -0.154 119.043 119.070 0.212 0.000 2.179 71 H HA 0.255 4.811 4.556 -0.001 0.000 0.246 71 H C -0.056 175.524 175.328 0.419 0.000 0.904 71 H CA 0.440 56.645 56.048 0.263 0.000 1.113 71 H CB 0.404 30.198 29.762 0.054 0.000 1.396 71 H HN 0.558 nan 8.280 nan 0.000 0.484 72 S N 0.988 116.787 115.700 0.166 0.000 2.560 72 S HA 0.025 4.494 4.470 -0.001 0.000 0.284 72 S C 1.487 176.081 174.600 -0.009 0.000 1.327 72 S CA -0.072 58.161 58.200 0.055 0.000 1.055 72 S CB 0.481 63.681 63.200 0.001 0.000 0.868 72 S HN 0.498 nan 8.310 nan 0.000 0.506 73 R N 1.486 121.967 120.500 -0.031 0.000 2.115 73 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 73 R C 1.859 177.991 176.300 -0.280 0.000 1.111 73 R CA 2.056 57.936 56.100 -0.366 0.000 0.976 73 R CB -0.303 29.968 30.300 -0.048 0.000 0.870 73 R HN 0.877 nan 8.270 nan 0.000 0.445 74 T N -2.479 112.004 114.554 -0.117 0.000 3.087 74 T HA 0.099 4.449 4.350 -0.001 0.000 0.237 74 T C 0.982 175.658 174.700 -0.041 0.000 0.990 74 T CA -0.457 61.607 62.100 -0.061 0.000 1.160 74 T CB -0.260 68.601 68.868 -0.013 0.000 0.923 74 T HN 0.098 nan 8.240 nan 0.000 0.442 75 R N 0.772 121.259 120.500 -0.022 0.000 2.566 75 R HA 0.014 4.353 4.340 -0.001 0.000 0.273 75 R C 0.510 176.834 176.300 0.040 0.000 0.981 75 R CA -0.276 55.829 56.100 0.010 0.000 1.091 75 R CB -0.023 30.278 30.300 0.002 0.000 0.924 75 R HN 0.398 nan 8.270 nan 0.000 0.411 76 Y N 3.537 123.788 120.300 -0.082 0.000 3.025 76 Y HA -0.044 4.506 4.550 -0.001 0.000 0.522 76 Y C 1.645 177.495 175.900 -0.082 0.000 1.476 76 Y CA 0.891 58.932 58.100 -0.098 0.000 2.213 76 Y CB 0.170 38.579 38.460 -0.085 0.000 1.780 76 Y HN 0.703 nan 8.280 nan 0.000 0.671 77 R N -1.278 118.911 120.500 -0.517 0.000 3.372 77 R HA 0.211 4.551 4.340 -0.001 0.000 0.150 77 R C -0.058 176.072 176.300 -0.283 0.000 0.739 77 R CA 0.466 56.293 56.100 -0.456 0.000 1.041 77 R CB -0.007 30.222 30.300 -0.118 0.000 1.530 77 R HN 0.641 nan 8.270 nan 0.000 0.534 78 N N 0.378 118.977 118.700 -0.168 0.000 2.538 78 N HA 0.282 5.021 4.740 -0.001 0.000 0.291 78 N C 0.221 175.686 175.510 -0.075 0.000 1.323 78 N CA -0.054 52.942 53.050 -0.091 0.000 0.934 78 N CB 1.005 39.478 38.487 -0.023 0.000 1.255 78 N HN 0.210 nan 8.380 nan 0.000 0.509 79 I N -0.235 120.226 120.570 -0.182 0.000 3.570 79 I HA 0.061 4.231 4.170 -0.001 0.000 0.270 79 I C 0.332 176.363 176.117 -0.144 0.000 1.162 79 I CA 0.182 61.345 61.300 -0.227 0.000 1.413 79 I CB 0.364 38.088 38.000 -0.461 0.000 1.437 79 I HN 0.178 nan 8.210 nan 0.000 0.457 80 E N 2.030 122.102 120.200 -0.214 0.000 2.191 80 E HA 0.464 4.814 4.350 -0.001 0.000 0.274 80 E C -0.864 175.703 176.600 -0.055 0.000 0.948 80 E CA -0.781 55.545 56.400 -0.123 0.000 0.802 80 E CB 1.572 31.174 29.700 -0.163 0.000 1.137 80 E HN 0.002 nan 8.360 nan 0.000 0.397 81 K N 2.901 123.308 120.400 0.012 0.000 2.307 81 K HA 0.378 4.698 4.320 -0.001 0.000 0.263 81 K C -0.640 175.983 176.600 0.040 0.000 0.973 81 K CA -0.651 55.658 56.287 0.038 0.000 0.846 81 K CB 1.355 33.886 32.500 0.051 0.000 1.100 81 K HN 0.524 nan 8.250 nan 0.000 0.438 82 I N 2.546 123.144 120.570 0.046 0.000 2.474 82 I HA 0.045 4.215 4.170 -0.001 0.000 0.287 82 I C 0.684 176.814 176.117 0.022 0.000 1.048 82 I CA 0.436 61.750 61.300 0.022 0.000 1.383 82 I CB 1.088 39.096 38.000 0.012 0.000 1.412 82 I HN 0.720 nan 8.210 nan 0.000 0.531 83 S N 6.046 121.759 115.700 0.021 0.000 2.880 83 S HA 0.833 5.303 4.470 -0.001 0.000 0.308 83 S C -0.805 173.804 174.600 0.015 0.000 1.195 83 S CA -0.929 57.281 58.200 0.015 0.000 0.866 83 S CB 2.036 65.246 63.200 0.017 0.000 1.254 83 S HN 0.520 nan 8.310 nan 0.000 0.571 84 M N 0.246 119.849 119.600 0.005 0.000 2.683 84 M HA 0.537 5.016 4.480 -0.001 0.000 0.274 84 M C -1.831 174.461 176.300 -0.013 0.000 1.272 84 M CA -0.574 54.727 55.300 0.003 0.000 0.833 84 M CB 2.215 34.813 32.600 -0.002 0.000 1.708 84 M HN 0.652 nan 8.290 nan 0.000 0.463 85 L N 0.206 121.419 121.223 -0.016 0.000 2.334 85 L HA 0.489 4.828 4.340 -0.001 0.000 0.272 85 L C 0.738 177.576 176.870 -0.053 0.000 1.020 85 L CA -0.415 54.404 54.840 -0.035 0.000 0.812 85 L CB 1.624 43.669 42.059 -0.023 0.000 1.264 85 L HN 0.839 nan 8.230 nan 0.000 0.439 86 E N 0.647 120.798 120.200 -0.081 0.000 2.099 86 E HA 0.076 4.426 4.350 -0.001 0.000 0.191 86 E C 0.188 176.736 176.600 -0.087 0.000 0.962 86 E CA 0.710 57.063 56.400 -0.077 0.000 0.826 86 E CB 0.715 30.362 29.700 -0.089 0.000 0.788 86 E HN 0.339 nan 8.360 nan 0.000 0.461 87 K N -0.130 120.193 120.400 -0.128 0.000 2.469 87 K HA 0.491 4.811 4.320 -0.001 0.000 0.268 87 K C -1.435 174.986 176.600 -0.298 0.000 1.027 87 K CA -0.834 55.327 56.287 -0.211 0.000 0.893 87 K CB 1.798 34.158 32.500 -0.234 0.000 1.460 87 K HN 0.015 nan 8.250 nan 0.000 0.449 88 I N 1.199 121.501 120.570 -0.447 0.000 2.647 88 I HA 0.343 4.513 4.170 -0.001 0.000 0.295 88 I C -1.466 174.297 176.117 -0.589 0.000 1.078 88 I CA -0.693 60.382 61.300 -0.376 0.000 1.048 88 I CB 1.712 39.631 38.000 -0.136 0.000 1.239 88 I HN 0.391 nan 8.210 nan 0.000 0.421 89 Y N 6.317 126.753 120.300 0.228 0.000 2.332 89 Y HA 0.565 5.115 4.550 -0.001 0.000 0.326 89 Y C -0.269 175.864 175.900 0.388 0.000 0.978 89 Y CA -0.657 57.619 58.100 0.292 0.000 1.205 89 Y CB 1.164 39.792 38.460 0.281 0.000 1.131 89 Y HN 0.243 nan 8.280 nan 0.000 0.462 90 I N 3.159 123.969 120.570 0.400 0.000 2.428 90 I HA 0.169 4.339 4.170 -0.001 0.000 0.296 90 I C 0.424 176.587 176.117 0.078 0.000 0.985 90 I CA -0.951 60.472 61.300 0.205 0.000 1.260 90 I CB 0.855 38.906 38.000 0.084 0.000 1.389 90 I HN 0.588 nan 8.210 nan 0.000 0.484 91 H N 8.287 127.111 119.070 -0.409 0.000 3.145 91 H HA 0.033 4.589 4.556 -0.001 0.000 0.288 91 H C -1.943 173.268 175.328 -0.195 0.000 0.969 91 H CA -0.968 54.632 56.048 -0.746 0.000 1.444 91 H CB 0.828 30.048 29.762 -0.904 0.000 1.500 91 H HN 0.267 nan 8.280 nan 0.000 0.552 92 P HA 0.144 nan 4.420 nan 0.000 0.225 92 P C 0.095 177.465 177.300 0.117 0.000 1.768 92 P CA 0.193 63.304 63.100 0.019 0.000 0.943 92 P CB -0.011 31.698 31.700 0.016 0.000 1.936 93 R N -0.680 119.961 120.500 0.234 0.000 2.437 93 R HA -0.015 4.325 4.340 -0.001 0.000 0.065 93 R C -0.326 176.083 176.300 0.181 0.000 0.509 93 R CA -0.411 55.808 56.100 0.197 0.000 0.776 93 R CB -0.572 29.852 30.300 0.207 0.000 0.955 93 R HN 0.153 nan 8.270 nan 0.000 0.554 94 Y N 3.164 123.516 120.300 0.087 0.000 2.804 94 Y HA -0.013 4.537 4.550 -0.001 0.000 0.338 94 Y C 0.116 176.025 175.900 0.015 0.000 1.252 94 Y CA 0.306 58.441 58.100 0.057 0.000 1.576 94 Y CB 0.072 38.610 38.460 0.130 0.000 1.223 94 Y HN -0.040 nan 8.280 nan 0.000 0.536 95 N N 8.715 127.298 118.700 -0.196 0.000 2.949 95 N HA -0.005 4.735 4.740 -0.001 0.000 0.243 95 N C 0.485 175.597 175.510 -0.663 0.000 1.113 95 N CA -0.414 52.339 53.050 -0.495 0.000 0.980 95 N CB -0.092 38.197 38.487 -0.329 0.000 1.256 95 N HN 0.917 nan 8.380 nan 0.000 0.508 96 W N 3.355 124.073 121.300 -0.970 0.000 3.230 96 W HA -0.020 4.639 4.660 -0.001 0.000 0.271 96 W C 0.846 177.146 176.519 -0.364 0.000 1.344 96 W CA -0.331 56.586 57.345 -0.714 0.000 1.425 96 W CB -0.892 28.133 29.460 -0.725 0.000 1.059 96 W HN 0.565 nan 8.180 nan 0.000 0.724 97 E N 2.992 122.924 120.200 -0.446 0.000 2.532 97 E HA -0.383 3.967 4.350 -0.001 0.000 0.249 97 E C 1.025 177.429 176.600 -0.328 0.000 1.129 97 E CA 3.025 59.231 56.400 -0.324 0.000 1.173 97 E CB -0.322 29.206 29.700 -0.287 0.000 1.007 97 E HN 0.504 nan 8.360 nan 0.000 0.460 98 N N -1.776 116.715 118.700 -0.348 0.000 2.261 98 N HA 0.054 4.793 4.740 -0.001 0.000 0.241 98 N C 0.127 175.398 175.510 -0.399 0.000 1.374 98 N CA 0.435 53.233 53.050 -0.421 0.000 0.802 98 N CB -0.500 37.812 38.487 -0.291 0.000 1.339 98 N HN 0.287 nan 8.380 nan 0.000 0.498 99 L N -0.535 120.514 121.223 -0.290 0.000 4.137 99 L HA -0.296 4.044 4.340 -0.001 0.000 0.421 99 L C -0.247 176.686 176.870 0.104 0.000 1.162 99 L CA 1.110 55.919 54.840 -0.052 0.000 0.978 99 L CB -1.765 40.278 42.059 -0.026 0.000 1.957 99 L HN 0.338 nan 8.230 nan 0.000 0.978 100 D N 0.815 121.221 120.400 0.010 0.000 2.525 100 D HA 0.069 4.709 4.640 -0.001 0.000 0.235 100 D C 1.230 177.608 176.300 0.131 0.000 1.137 100 D CA 0.737 54.775 54.000 0.063 0.000 0.868 100 D CB 0.392 41.180 40.800 -0.020 0.000 1.180 100 D HN 0.200 nan 8.370 nan 0.000 0.465 101 R N 1.454 122.008 120.500 0.090 0.000 3.878 101 R HA -0.203 4.137 4.340 -0.001 0.000 0.330 101 R C -0.618 175.720 176.300 0.063 0.000 1.186 101 R CA 0.675 56.769 56.100 -0.009 0.000 0.885 101 R CB -1.415 28.781 30.300 -0.173 0.000 1.377 101 R HN 0.555 nan 8.270 nan 0.000 0.523 102 D N 1.178 121.689 120.400 0.185 0.000 2.680 102 D HA 0.007 4.647 4.640 -0.001 0.000 0.245 102 D C -0.003 176.301 176.300 0.006 0.000 1.209 102 D CA 0.945 55.013 54.000 0.113 0.000 1.413 102 D CB -0.183 40.785 40.800 0.280 0.000 1.144 102 D HN 0.333 nan 8.370 nan 0.000 0.499 103 I N 0.373 120.890 120.570 -0.088 0.000 2.828 103 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 103 I C -1.366 174.746 176.117 -0.009 0.000 1.101 103 I CA -0.881 60.408 61.300 -0.018 0.000 1.031 103 I CB 1.790 39.803 38.000 0.021 0.000 1.231 103 I HN 0.165 nan 8.210 nan 0.000 0.427 104 A N 7.076 129.993 122.820 0.162 0.000 2.488 104 A HA 0.606 4.926 4.320 -0.001 0.000 0.295 104 A C -1.811 176.011 177.584 0.396 0.000 1.045 104 A CA -0.439 51.771 52.037 0.289 0.000 0.703 104 A CB 1.291 20.370 19.000 0.132 0.000 1.271 104 A HN 0.623 nan 8.150 nan 0.000 0.400 105 L N 2.821 124.378 121.223 0.557 0.000 2.275 105 L HA 0.541 4.880 4.340 -0.001 0.000 0.288 105 L C -0.213 176.997 176.870 0.568 0.000 1.046 105 L CA -0.016 55.121 54.840 0.494 0.000 0.805 105 L CB 1.283 43.513 42.059 0.285 0.000 1.193 105 L HN 0.729 nan 8.230 nan 0.000 0.426 106 M N 4.735 124.630 119.600 0.492 0.000 2.227 106 M HA 0.352 4.831 4.480 -0.001 0.000 0.335 106 M C -0.466 175.999 176.300 0.274 0.000 1.053 106 M CA -0.501 54.990 55.300 0.318 0.000 0.973 106 M CB 1.994 34.704 32.600 0.183 0.000 1.623 106 M HN 0.355 nan 8.290 nan 0.000 0.434 107 K N 5.039 125.444 120.400 0.008 0.000 2.268 107 K HA 0.444 4.764 4.320 -0.001 0.000 0.276 107 K C -0.942 175.485 176.600 -0.288 0.000 1.080 107 K CA -0.363 55.659 56.287 -0.441 0.000 0.910 107 K CB 0.623 32.784 32.500 -0.565 0.000 1.163 107 K HN 0.769 nan 8.250 nan 0.000 0.465 108 L N 3.942 125.015 121.223 -0.250 0.000 2.490 108 L HA -0.012 4.327 4.340 -0.001 0.000 0.274 108 L C 1.584 178.370 176.870 -0.140 0.000 1.201 108 L CA -0.143 54.617 54.840 -0.133 0.000 0.869 108 L CB 0.297 42.309 42.059 -0.079 0.000 1.123 108 L HN 0.579 nan 8.230 nan 0.000 0.484 109 K N 2.150 122.499 120.400 -0.085 0.000 2.211 109 K HA -0.037 4.283 4.320 -0.001 0.000 0.204 109 K C 0.082 176.643 176.600 -0.065 0.000 1.047 109 K CA 1.610 57.856 56.287 -0.069 0.000 0.935 109 K CB 0.131 32.605 32.500 -0.043 0.000 0.728 109 K HN 0.464 nan 8.250 nan 0.000 0.452 110 K N 0.449 120.810 120.400 -0.065 0.000 2.565 110 K HA 0.249 4.568 4.320 -0.001 0.000 0.251 110 K C -2.784 173.777 176.600 -0.065 0.000 0.956 110 K CA -2.149 54.102 56.287 -0.060 0.000 0.809 110 K CB 1.946 34.421 32.500 -0.042 0.000 1.267 110 K HN -0.113 nan 8.250 nan 0.000 0.438 111 P HA -0.010 nan 4.420 nan 0.000 0.268 111 P C -0.432 176.809 177.300 -0.098 0.000 1.205 111 P CA -0.412 62.636 63.100 -0.086 0.000 0.771 111 P CB 1.055 32.695 31.700 -0.099 0.000 0.858 112 V N 2.428 122.290 119.914 -0.086 0.000 2.743 112 V HA 0.521 4.641 4.120 -0.001 0.000 0.301 112 V C 0.045 175.995 176.094 -0.240 0.000 1.057 112 V CA -0.695 61.560 62.300 -0.075 0.000 1.006 112 V CB 1.167 33.026 31.823 0.060 0.000 1.024 112 V HN 0.749 nan 8.190 nan 0.000 0.473 113 A N 6.167 128.910 122.820 -0.129 0.000 2.343 113 A HA 0.574 4.894 4.320 -0.001 0.000 0.305 113 A C -0.294 177.284 177.584 -0.010 0.000 1.308 113 A CA -0.367 51.573 52.037 -0.162 0.000 0.949 113 A CB -0.499 18.470 19.000 -0.053 0.000 1.148 113 A HN 0.640 nan 8.150 nan 0.000 0.545 114 F N 1.797 121.783 119.950 0.061 0.000 2.586 114 F HA 0.401 4.928 4.527 -0.001 0.000 0.335 114 F C 1.375 177.217 175.800 0.070 0.000 1.210 114 F CA 0.632 58.686 58.000 0.089 0.000 1.359 114 F CB 0.444 39.527 39.000 0.138 0.000 1.142 114 F HN 0.719 nan 8.300 nan 0.000 0.606 115 S N -0.475 115.412 115.700 0.312 0.000 2.724 115 S HA 0.316 4.786 4.470 -0.001 0.000 0.278 115 S C 0.099 174.656 174.600 -0.073 0.000 1.190 115 S CA -0.624 57.636 58.200 0.099 0.000 0.860 115 S CB 0.863 64.133 63.200 0.117 0.000 1.206 115 S HN 0.346 nan 8.310 nan 0.000 0.507 116 D N -0.150 120.050 120.400 -0.334 0.000 2.263 116 D HA 0.083 4.722 4.640 -0.001 0.000 0.208 116 D C 0.641 176.562 176.300 -0.631 0.000 0.971 116 D CA 1.655 55.278 54.000 -0.629 0.000 0.867 116 D CB -0.194 39.912 40.800 -1.157 0.000 0.929 116 D HN 0.567 nan 8.370 nan 0.000 0.492 117 Y N -1.150 119.121 120.300 -0.047 0.000 2.426 117 Y HA 0.391 4.941 4.550 -0.001 0.000 0.249 117 Y C 0.501 176.373 175.900 -0.046 0.000 1.103 117 Y CA -0.382 57.675 58.100 -0.071 0.000 1.256 117 Y CB 0.768 39.197 38.460 -0.052 0.000 1.208 117 Y HN -0.188 nan 8.280 nan 0.000 0.519 118 I N 0.940 121.597 120.570 0.146 0.000 2.448 118 I HA 0.349 4.518 4.170 -0.001 0.000 0.281 118 I C -1.201 175.011 176.117 0.159 0.000 1.027 118 I CA -0.406 60.998 61.300 0.172 0.000 1.111 118 I CB 1.154 39.311 38.000 0.262 0.000 1.236 118 I HN 0.056 nan 8.210 nan 0.000 0.452 119 H N 6.724 125.717 119.070 -0.129 0.000 3.038 119 H HA 0.480 5.036 4.556 -0.001 0.000 0.362 119 H C -2.909 172.330 175.328 -0.148 0.000 1.167 119 H CA -1.415 54.434 56.048 -0.331 0.000 1.197 119 H CB 3.006 32.655 29.762 -0.188 0.000 1.840 119 H HN 0.183 nan 8.280 nan 0.000 0.540 120 P HA 0.087 nan 4.420 nan 0.000 0.272 120 P C -0.880 176.460 177.300 0.067 0.000 1.230 120 P CA -0.283 62.669 63.100 -0.245 0.000 0.788 120 P CB 0.909 32.389 31.700 -0.366 0.000 0.949 121 V N 1.909 121.836 119.914 0.022 0.000 2.975 121 V HA 0.403 4.522 4.120 -0.001 0.000 0.318 121 V C -0.609 175.323 176.094 -0.270 0.000 1.077 121 V CA -0.586 61.513 62.300 -0.335 0.000 1.000 121 V CB 1.536 32.958 31.823 -0.668 0.000 1.066 121 V HN 0.638 nan 8.190 nan 0.000 0.452 122 C N 4.258 123.323 119.300 -0.392 0.000 2.366 122 C HA 0.571 5.030 4.460 -0.001 0.000 0.345 122 C C 0.076 175.028 174.990 -0.063 0.000 1.209 122 C CA -1.010 57.834 59.018 -0.291 0.000 2.050 122 C CB 0.454 27.849 27.740 -0.576 0.000 2.359 122 C HN 0.746 nan 8.230 nan 0.000 0.527 123 L N 5.028 126.282 121.223 0.052 0.000 2.397 123 L HA 0.317 4.657 4.340 -0.001 0.000 0.271 123 L C -1.598 175.471 176.870 0.332 0.000 1.148 123 L CA -0.993 53.947 54.840 0.165 0.000 0.825 123 L CB 0.525 42.646 42.059 0.104 0.000 1.117 123 L HN 0.490 nan 8.230 nan 0.000 0.456 124 P HA 0.091 nan 4.420 nan 0.000 0.272 124 P C -1.581 175.866 177.300 0.246 0.000 1.230 124 P CA -0.414 62.811 63.100 0.207 0.000 0.788 124 P CB 0.893 32.647 31.700 0.089 0.000 0.949 125 D N -0.800 119.618 120.400 0.030 0.000 2.350 125 D HA 0.319 4.958 4.640 -0.001 0.000 0.238 125 D C 1.261 177.403 176.300 -0.263 0.000 0.989 125 D CA -0.974 53.065 54.000 0.064 0.000 0.921 125 D CB 1.077 41.900 40.800 0.038 0.000 1.297 125 D HN 0.058 nan 8.370 nan 0.000 0.490 126 R N 0.064 120.468 120.500 -0.161 0.000 2.189 126 R HA -0.243 4.097 4.340 -0.001 0.000 0.252 126 R C 1.403 177.474 176.300 -0.382 0.000 1.134 126 R CA 2.103 57.962 56.100 -0.401 0.000 0.954 126 R CB -0.280 29.983 30.300 -0.062 0.000 0.890 126 R HN 0.586 nan 8.270 nan 0.000 0.443 127 E N -0.415 119.647 120.200 -0.230 0.000 2.358 127 E HA -0.011 4.339 4.350 -0.001 0.000 0.195 127 E C 0.074 176.524 176.600 -0.249 0.000 1.010 127 E CA 0.742 57.022 56.400 -0.200 0.000 0.856 127 E CB 0.071 29.696 29.700 -0.124 0.000 0.795 127 E HN 0.318 nan 8.360 nan 0.000 0.504 128 T N 1.723 116.080 114.554 -0.328 0.000 2.728 128 T HA 0.340 4.690 4.350 -0.001 0.000 0.296 128 T C 0.861 175.319 174.700 -0.403 0.000 0.940 128 T CA -0.364 61.494 62.100 -0.403 0.000 1.013 128 T CB 1.266 69.749 68.868 -0.641 0.000 0.912 128 T HN -0.049 nan 8.240 nan 0.000 0.484 129 L N 2.259 123.447 121.223 -0.058 0.000 2.346 129 L HA -0.139 4.201 4.340 -0.001 0.000 0.468 129 L C 0.529 177.372 176.870 -0.044 0.000 0.714 129 L CA 0.905 55.770 54.840 0.042 0.000 3.079 129 L CB -1.000 41.009 42.059 -0.083 0.000 0.758 129 L HN 0.664 nan 8.230 nan 0.000 0.731 130 L N 1.690 122.801 121.223 -0.185 0.000 2.404 130 L HA 0.276 4.616 4.340 -0.001 0.000 0.277 130 L C 0.219 176.894 176.870 -0.326 0.000 1.184 130 L CA 0.651 55.327 54.840 -0.273 0.000 1.013 130 L CB -0.035 41.837 42.059 -0.311 0.000 1.318 130 L HN 0.234 nan 8.230 nan 0.000 0.435 131 Q N 1.840 121.368 119.800 -0.454 0.000 2.377 131 Q HA 0.551 4.891 4.340 -0.001 0.000 0.279 131 Q C -0.471 175.216 176.000 -0.522 0.000 1.049 131 Q CA -0.965 54.487 55.803 -0.585 0.000 0.825 131 Q CB 2.404 30.589 28.738 -0.923 0.000 1.401 131 Q HN 0.581 nan 8.270 nan 0.000 0.404 132 A N 0.602 123.220 122.820 -0.338 0.000 2.603 132 A HA 0.328 4.648 4.320 -0.001 0.000 0.235 132 A C 1.290 178.790 177.584 -0.141 0.000 1.035 132 A CA 1.510 53.423 52.037 -0.206 0.000 0.755 132 A CB -0.743 18.164 19.000 -0.156 0.000 0.954 132 A HN 1.166 nan 8.150 nan 0.000 0.511 133 G N 0.574 109.340 108.800 -0.057 0.000 2.320 133 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 133 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 133 G C 0.141 175.152 174.900 0.184 0.000 1.033 133 G CA 0.558 45.689 45.100 0.050 0.000 0.620 133 G HN 0.910 nan 8.290 nan 0.000 0.517 134 Y N 2.873 123.133 120.300 -0.068 0.000 2.465 134 Y HA 0.462 5.012 4.550 -0.001 0.000 0.331 134 Y C 1.318 177.186 175.900 -0.053 0.000 1.102 134 Y CA -0.984 57.077 58.100 -0.065 0.000 1.358 134 Y CB 0.572 38.982 38.460 -0.083 0.000 1.213 134 Y HN 0.120 nan 8.280 nan 0.000 0.525 135 K N 2.150 122.590 120.400 0.067 0.000 2.154 135 K HA 0.579 4.899 4.320 -0.001 0.000 0.264 135 K C 0.478 177.041 176.600 -0.061 0.000 1.008 135 K CA -0.321 55.969 56.287 0.005 0.000 0.937 135 K CB 1.251 33.745 32.500 -0.009 0.000 1.002 135 K HN 0.863 nan 8.250 nan 0.000 0.469 136 G N 0.674 109.353 108.800 -0.202 0.000 2.816 136 G HA2 0.542 4.502 3.960 -0.001 0.000 0.288 136 G HA3 0.542 4.502 3.960 -0.001 0.000 0.288 136 G C -1.313 173.278 174.900 -0.515 0.000 1.334 136 G CA -0.650 44.086 45.100 -0.608 0.000 0.978 136 G HN 0.480 nan 8.290 nan 0.000 0.493 137 R N -0.563 119.629 120.500 -0.513 0.000 2.599 137 R HA 0.636 4.976 4.340 -0.001 0.000 0.295 137 R C -1.392 174.807 176.300 -0.168 0.000 0.963 137 R CA -0.444 55.528 56.100 -0.213 0.000 0.883 137 R CB 2.109 32.396 30.300 -0.023 0.000 1.171 137 R HN 0.341 nan 8.270 nan 0.000 0.450 138 V N 2.475 122.385 119.914 -0.007 0.000 2.581 138 V HA 0.526 4.646 4.120 -0.001 0.000 0.303 138 V C -0.242 175.905 176.094 0.088 0.000 1.041 138 V CA -0.781 61.598 62.300 0.132 0.000 0.907 138 V CB 1.845 33.835 31.823 0.279 0.000 0.994 138 V HN 0.961 nan 8.190 nan 0.000 0.442 139 T N 0.333 114.943 114.554 0.094 0.000 2.861 139 T HA 0.904 5.254 4.350 -0.001 0.000 0.287 139 T C -0.124 174.556 174.700 -0.033 0.000 1.003 139 T CA -0.454 61.643 62.100 -0.006 0.000 0.977 139 T CB 1.793 70.628 68.868 -0.055 0.000 0.996 139 T HN 1.370 nan 8.240 nan 0.000 0.448 140 G N 1.094 109.806 108.800 -0.147 0.000 2.489 140 G HA2 0.482 4.442 3.960 -0.001 0.000 0.291 140 G HA3 0.482 4.442 3.960 -0.001 0.000 0.291 140 G C -1.662 173.067 174.900 -0.284 0.000 1.487 140 G CA -1.069 43.927 45.100 -0.173 0.000 0.795 140 G HN 0.651 nan 8.290 nan 0.000 0.513 141 W N 0.136 121.481 121.300 0.075 0.000 2.313 141 W HA 0.640 5.299 4.660 -0.001 0.000 0.328 141 W C 0.642 177.211 176.519 0.084 0.000 1.197 141 W CA 0.772 58.156 57.345 0.064 0.000 1.235 141 W CB 1.722 31.219 29.460 0.062 0.000 1.158 141 W HN 1.383 nan 8.180 nan 0.000 0.578 142 G N 1.763 110.741 108.800 0.297 0.000 2.326 142 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.478 142 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.478 142 G C -0.727 174.282 174.900 0.182 0.000 1.551 142 G CA -1.251 43.983 45.100 0.224 0.000 0.946 142 G HN 0.431 nan 8.290 nan 0.000 0.671 143 N N -0.107 118.705 118.700 0.187 0.000 2.307 143 N HA 0.076 4.816 4.740 -0.001 0.000 0.230 143 N C 1.212 176.802 175.510 0.133 0.000 1.297 143 N CA 0.061 53.211 53.050 0.167 0.000 0.884 143 N CB 1.029 39.639 38.487 0.204 0.000 1.115 143 N HN 0.430 nan 8.380 nan 0.000 0.436 144 L N -0.587 120.700 121.223 0.106 0.000 2.607 144 L HA 0.151 4.490 4.340 -0.001 0.000 0.228 144 L C 0.663 177.562 176.870 0.049 0.000 1.123 144 L CA 0.647 55.531 54.840 0.073 0.000 0.890 144 L CB -0.024 42.073 42.059 0.064 0.000 1.103 144 L HN 0.520 nan 8.230 nan 0.000 0.468 145 K N -1.327 119.102 120.400 0.049 0.000 2.210 145 K HA 0.244 4.564 4.320 -0.001 0.000 0.256 145 K C -0.704 175.855 176.600 -0.068 0.000 0.854 145 K CA -0.795 55.487 56.287 -0.007 0.000 0.706 145 K CB 0.787 33.291 32.500 0.008 0.000 1.474 145 K HN -0.219 nan 8.250 nan 0.000 0.371 146 E N 2.432 122.543 120.200 -0.148 0.000 2.127 146 E HA 0.065 4.414 4.350 -0.001 0.000 0.262 146 E C -0.797 175.875 176.600 0.122 0.000 1.144 146 E CA -0.077 56.142 56.400 -0.301 0.000 1.144 146 E CB 0.203 29.606 29.700 -0.495 0.000 1.297 146 E HN 0.455 nan 8.360 nan 0.000 0.469 147 T N -1.135 113.613 114.554 0.324 0.000 4.622 147 T HA -0.006 4.343 4.350 -0.001 0.000 0.223 147 T C 0.179 175.185 174.700 0.510 0.000 0.939 147 T CA -0.285 62.031 62.100 0.359 0.000 1.070 147 T CB -0.473 68.537 68.868 0.237 0.000 1.391 147 T HN 0.391 nan 8.240 nan 0.000 1.063 148 W N 0.553 121.870 121.300 0.028 0.000 2.741 148 W HA 0.426 5.086 4.660 -0.000 0.000 0.317 148 W C 0.908 177.439 176.519 0.019 0.000 1.029 148 W CA -1.587 55.773 57.345 0.025 0.000 1.511 148 W CB 0.049 29.526 29.460 0.029 0.000 1.025 148 W HN 0.305 nan 8.180 nan 0.000 0.554 149 K N 0.021 120.440 120.400 0.032 0.000 2.432 149 K HA -0.158 4.161 4.320 -0.001 0.000 0.246 149 K C 1.142 177.773 176.600 0.053 0.000 1.086 149 K CA 1.183 57.493 56.287 0.040 0.000 1.091 149 K CB 0.073 32.597 32.500 0.039 0.000 0.700 149 K HN 0.239 nan 8.250 nan 0.000 0.422 150 G N 0.812 109.646 108.800 0.058 0.000 2.756 150 G HA2 0.006 3.966 3.960 -0.001 0.000 0.203 150 G HA3 0.006 3.966 3.960 -0.001 0.000 0.203 150 G C -0.440 174.512 174.900 0.088 0.000 2.015 150 G CA 0.125 45.267 45.100 0.070 0.000 0.835 150 G HN 0.616 nan 8.290 nan 0.000 0.648 151 Q N 1.462 121.315 119.800 0.089 0.000 2.282 151 Q HA 0.560 4.900 4.340 -0.001 0.000 0.260 151 Q C -2.960 173.104 176.000 0.108 0.000 0.964 151 Q CA -2.482 53.386 55.803 0.110 0.000 0.880 151 Q CB 2.236 31.041 28.738 0.113 0.000 1.286 151 Q HN 0.271 nan 8.270 nan 0.000 0.445 152 P HA 0.206 nan 4.420 nan 0.000 0.287 152 P C 0.080 177.461 177.300 0.134 0.000 1.270 152 P CA -0.514 62.651 63.100 0.109 0.000 0.844 152 P CB 1.234 32.990 31.700 0.094 0.000 1.068 153 S N 0.158 115.908 115.700 0.085 0.000 2.474 153 S HA 0.094 4.564 4.470 -0.001 0.000 0.235 153 S C 0.859 175.513 174.600 0.089 0.000 0.997 153 S CA 0.260 58.503 58.200 0.072 0.000 0.949 153 S CB -0.304 62.915 63.200 0.031 0.000 0.766 153 S HN 0.405 nan 8.310 nan 0.000 0.517 154 V N 0.998 120.969 119.914 0.095 0.000 3.000 154 V HA 0.370 4.489 4.120 -0.001 0.000 0.300 154 V C -1.003 175.009 176.094 -0.136 0.000 1.251 154 V CA -1.301 60.987 62.300 -0.020 0.000 0.972 154 V CB 2.034 33.669 31.823 -0.314 0.000 1.065 154 V HN 0.372 nan 8.190 nan 0.000 0.431 155 L N 5.373 126.395 121.223 -0.335 0.000 2.693 155 L HA 0.060 4.399 4.340 -0.001 0.000 0.292 155 L C 0.053 176.679 176.870 -0.408 0.000 1.243 155 L CA 1.617 55.943 54.840 -0.857 0.000 0.903 155 L CB 0.031 41.694 42.059 -0.659 0.000 1.160 155 L HN 0.782 nan 8.230 nan 0.000 0.496 156 Q N 3.434 123.019 119.800 -0.358 0.000 2.433 156 Q HA 0.762 5.102 4.340 -0.001 0.000 0.279 156 Q C -1.158 174.774 176.000 -0.114 0.000 1.105 156 Q CA -0.950 54.757 55.803 -0.159 0.000 0.815 156 Q CB 2.575 31.264 28.738 -0.081 0.000 1.403 156 Q HN 0.638 nan 8.270 nan 0.000 0.435 157 V N -1.833 118.049 119.914 -0.053 0.000 3.046 157 V HA 0.929 5.049 4.120 -0.001 0.000 0.316 157 V C -0.832 175.276 176.094 0.022 0.000 1.104 157 V CA -0.715 61.572 62.300 -0.022 0.000 1.006 157 V CB 1.959 33.766 31.823 -0.026 0.000 1.058 157 V HN 0.533 nan 8.190 nan 0.000 0.440 158 V N 1.395 121.336 119.914 0.045 0.000 3.000 158 V HA 0.560 4.680 4.120 -0.001 0.000 0.300 158 V C -1.591 174.556 176.094 0.089 0.000 1.251 158 V CA -0.453 61.898 62.300 0.084 0.000 0.972 158 V CB 2.515 34.406 31.823 0.113 0.000 1.065 158 V HN 1.088 nan 8.190 nan 0.000 0.431 159 N N 5.355 124.127 118.700 0.120 0.000 2.392 159 N HA 0.684 5.423 4.740 -0.001 0.000 0.283 159 N C -1.264 174.321 175.510 0.126 0.000 1.003 159 N CA -0.260 52.846 53.050 0.093 0.000 0.892 159 N CB 2.232 40.772 38.487 0.089 0.000 1.193 159 N HN 0.536 nan 8.380 nan 0.000 0.487 160 L N 2.844 124.088 121.223 0.036 0.000 2.386 160 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 160 L C -2.420 174.402 176.870 -0.079 0.000 0.993 160 L CA -1.984 52.826 54.840 -0.050 0.000 0.819 160 L CB 2.713 44.826 42.059 0.090 0.000 1.294 160 L HN 0.181 nan 8.230 nan 0.000 0.414 161 P HA 0.279 nan 4.420 nan 0.000 0.278 161 P C -0.438 176.827 177.300 -0.059 0.000 1.238 161 P CA -0.299 62.724 63.100 -0.129 0.000 0.794 161 P CB 0.811 32.378 31.700 -0.222 0.000 0.955 162 I N 1.451 122.026 120.570 0.008 0.000 2.696 162 I HA 0.107 4.277 4.170 -0.001 0.000 0.284 162 I C 0.569 176.615 176.117 -0.119 0.000 1.129 162 I CA -0.173 61.108 61.300 -0.031 0.000 1.410 162 I CB 0.559 38.523 38.000 -0.061 0.000 1.399 162 I HN 0.022 nan 8.210 nan 0.000 0.579 163 V N 5.098 124.911 119.914 -0.167 0.000 2.834 163 V HA 0.217 4.337 4.120 -0.001 0.000 0.313 163 V C 0.166 176.136 176.094 -0.207 0.000 1.060 163 V CA -0.688 61.453 62.300 -0.265 0.000 0.989 163 V CB 1.867 33.380 31.823 -0.517 0.000 1.041 163 V HN 0.764 nan 8.190 nan 0.000 0.459 164 E N 3.992 124.075 120.200 -0.195 0.000 2.319 164 E HA 0.265 4.614 4.350 -0.001 0.000 0.268 164 E C 0.675 177.208 176.600 -0.111 0.000 1.050 164 E CA -0.594 55.725 56.400 -0.136 0.000 0.878 164 E CB 1.230 30.863 29.700 -0.111 0.000 1.066 164 E HN 0.467 nan 8.360 nan 0.000 0.406 165 R N 0.902 121.362 120.500 -0.065 0.000 2.112 165 R HA -0.149 4.191 4.340 -0.001 0.000 0.242 165 R C -0.596 175.703 176.300 -0.001 0.000 1.137 165 R CA 2.562 58.650 56.100 -0.021 0.000 0.944 165 R CB -1.290 29.009 30.300 -0.001 0.000 0.857 165 R HN 0.546 nan 8.270 nan 0.000 0.435 166 P HA -0.158 nan 4.420 nan 0.000 0.215 166 P C 1.428 178.737 177.300 0.015 0.000 1.157 166 P CA 1.520 64.626 63.100 0.010 0.000 0.874 166 P CB -0.148 31.551 31.700 -0.001 0.000 0.790 167 V N 0.266 120.160 119.914 -0.033 0.000 2.380 167 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 167 V C 2.973 179.068 176.094 0.002 0.000 1.063 167 V CA 2.169 64.441 62.300 -0.047 0.000 1.055 167 V CB -1.740 29.964 31.823 -0.199 0.000 0.657 167 V HN 0.192 nan 8.190 nan 0.000 0.455 168 c N -0.482 118.100 118.600 -0.031 0.000 2.473 168 c HA -0.148 4.422 4.570 -0.001 0.000 0.279 168 c C 2.758 177.001 174.090 0.255 0.000 1.250 168 c CA 1.171 57.583 56.329 0.138 0.000 1.713 168 c CB -0.948 41.627 42.510 0.108 0.000 2.066 168 c HN 0.576 nan 8.230 nan 0.000 0.474 169 K N 0.692 121.195 120.400 0.173 0.000 2.144 169 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 169 K C 0.887 177.566 176.600 0.131 0.000 1.047 169 K CA 2.231 58.604 56.287 0.144 0.000 0.927 169 K CB -0.256 32.297 32.500 0.088 0.000 0.716 169 K HN 0.445 nan 8.250 nan 0.000 0.454 170 D N -0.842 119.632 120.400 0.124 0.000 2.340 170 D HA -0.021 4.619 4.640 -0.001 0.000 0.220 170 D C 1.180 177.571 176.300 0.151 0.000 1.039 170 D CA 0.562 54.632 54.000 0.116 0.000 0.866 170 D CB 0.464 41.320 40.800 0.092 0.000 0.913 170 D HN 0.266 nan 8.370 nan 0.000 0.523 171 S N -1.823 114.008 115.700 0.218 0.000 2.535 171 S HA 0.101 4.571 4.470 -0.001 0.000 0.214 171 S C 0.936 175.650 174.600 0.190 0.000 0.980 171 S CA -0.373 57.965 58.200 0.230 0.000 0.907 171 S CB 0.590 64.000 63.200 0.350 0.000 0.790 171 S HN 0.070 nan 8.310 nan 0.000 0.510 172 T N 0.811 115.476 114.554 0.184 0.000 2.900 172 T HA 0.447 4.796 4.350 -0.001 0.000 0.295 172 T C 0.151 174.907 174.700 0.094 0.000 1.044 172 T CA -0.806 61.386 62.100 0.154 0.000 0.995 172 T CB 1.221 70.208 68.868 0.200 0.000 1.072 172 T HN -0.075 nan 8.240 nan 0.000 0.473 173 R N 2.541 123.076 120.500 0.059 0.000 2.323 173 R HA 0.286 4.626 4.340 -0.001 0.000 0.198 173 R C 0.398 176.691 176.300 -0.011 0.000 0.988 173 R CA 0.144 56.257 56.100 0.021 0.000 1.041 173 R CB -0.645 29.658 30.300 0.005 0.000 0.926 173 R HN 0.590 nan 8.270 nan 0.000 0.476 174 I N 2.702 123.263 120.570 -0.015 0.000 2.396 174 I HA 0.093 4.263 4.170 -0.001 0.000 0.292 174 I C 0.630 176.706 176.117 -0.068 0.000 0.999 174 I CA -0.749 60.490 61.300 -0.100 0.000 1.310 174 I CB 0.970 38.829 38.000 -0.235 0.000 1.404 174 I HN -0.043 nan 8.210 nan 0.000 0.496 175 R N 6.233 126.676 120.500 -0.095 0.000 2.309 175 R HA 0.299 4.638 4.340 -0.001 0.000 0.331 175 R C -0.543 175.743 176.300 -0.023 0.000 1.116 175 R CA -0.637 55.434 56.100 -0.047 0.000 0.970 175 R CB -0.032 30.238 30.300 -0.050 0.000 1.024 175 R HN 0.322 nan 8.270 nan 0.000 0.472 176 I N 3.181 123.769 120.570 0.031 0.000 3.017 176 I HA -0.149 4.021 4.170 -0.001 0.000 0.310 176 I C 0.802 176.962 176.117 0.072 0.000 1.220 176 I CA 1.505 62.858 61.300 0.088 0.000 1.450 176 I CB 0.619 38.699 38.000 0.134 0.000 1.317 176 I HN 0.962 nan 8.210 nan 0.000 0.570 177 T N 0.924 115.537 114.554 0.097 0.000 2.864 177 T HA 0.378 4.727 4.350 -0.001 0.000 0.289 177 T C 0.488 175.221 174.700 0.056 0.000 1.082 177 T CA -0.781 61.353 62.100 0.057 0.000 1.009 177 T CB 1.213 70.101 68.868 0.034 0.000 1.234 177 T HN 0.430 nan 8.240 nan 0.000 0.526 178 D N 0.556 120.963 120.400 0.013 0.000 2.351 178 D HA -0.018 4.621 4.640 -0.001 0.000 0.216 178 D C 0.583 176.850 176.300 -0.054 0.000 0.968 178 D CA 0.716 54.700 54.000 -0.027 0.000 0.899 178 D CB -0.152 40.623 40.800 -0.041 0.000 0.907 178 D HN 0.422 nan 8.370 nan 0.000 0.514 179 N N 0.668 119.376 118.700 0.013 0.000 2.466 179 N HA 0.094 4.834 4.740 -0.001 0.000 0.251 179 N C -0.095 175.504 175.510 0.148 0.000 1.164 179 N CA 0.082 53.171 53.050 0.065 0.000 0.888 179 N CB -0.038 38.471 38.487 0.037 0.000 1.177 179 N HN 0.350 nan 8.380 nan 0.000 0.498 180 M N -1.264 118.424 119.600 0.148 0.000 2.346 180 M HA 0.412 4.892 4.480 -0.001 0.000 0.287 180 M C -1.790 174.622 176.300 0.187 0.000 1.100 180 M CA -1.014 54.393 55.300 0.177 0.000 0.950 180 M CB 1.331 34.072 32.600 0.236 0.000 1.815 180 M HN -0.118 nan 8.290 nan 0.000 0.497 181 F N 1.500 121.509 119.950 0.097 0.000 2.593 181 F HA 0.965 5.491 4.527 -0.000 0.000 0.320 181 F C -0.356 175.278 175.800 -0.277 0.000 1.060 181 F CA -0.866 57.103 58.000 -0.053 0.000 0.940 181 F CB 0.839 39.826 39.000 -0.022 0.000 1.268 181 F HN 1.021 nan 8.300 nan 0.000 0.475 182 c N 1.388 119.816 118.600 -0.286 0.000 2.604 182 c HA 1.044 5.613 4.570 -0.001 0.000 0.416 182 c C -0.256 173.718 174.090 -0.193 0.000 1.566 182 c CA -0.193 55.774 56.329 -0.605 0.000 1.812 182 c CB 0.858 42.621 42.510 -1.246 0.000 2.028 182 c HN 1.763 nan 8.230 nan 0.000 0.489 183 A N -0.670 122.069 122.820 -0.135 0.000 2.580 183 A HA 0.593 4.913 4.320 -0.001 0.000 0.301 183 A C -1.415 176.217 177.584 0.081 0.000 1.054 183 A CA -0.516 51.504 52.037 -0.028 0.000 0.751 183 A CB -0.217 18.767 19.000 -0.027 0.000 1.275 183 A HN 0.900 nan 8.150 nan 0.000 0.403 184 Y N 1.092 121.510 120.300 0.198 0.000 2.330 184 Y HA 0.328 4.877 4.550 -0.001 0.000 0.341 184 Y C 1.514 177.594 175.900 0.300 0.000 1.278 184 Y CA 0.364 58.579 58.100 0.191 0.000 1.453 184 Y CB 0.729 39.254 38.460 0.108 0.000 1.342 184 Y HN 0.746 nan 8.280 nan 0.000 0.590 185 K N 0.600 121.244 120.400 0.407 0.000 2.400 185 K HA 0.059 4.379 4.320 -0.001 0.000 0.194 185 K C -0.178 176.546 176.600 0.207 0.000 1.033 185 K CA 0.190 56.684 56.287 0.344 0.000 1.021 185 K CB -0.026 32.614 32.500 0.233 0.000 0.808 185 K HN 0.444 nan 8.250 nan 0.000 0.505 186 K N 0.990 121.212 120.400 -0.298 0.000 2.406 186 K HA -0.277 4.042 4.320 -0.001 0.000 0.443 186 K C -0.104 176.258 176.600 -0.398 0.000 2.139 186 K CA 1.187 57.159 56.287 -0.523 0.000 1.603 186 K CB -0.094 31.738 32.500 -1.114 0.000 0.989 186 K HN 0.167 nan 8.250 nan 0.000 0.477 187 R N -0.294 120.055 120.500 -0.252 0.000 2.981 187 R HA 0.697 5.037 4.340 -0.001 0.000 0.228 187 R C 0.081 176.430 176.300 0.081 0.000 1.421 187 R CA -0.338 55.742 56.100 -0.034 0.000 1.073 187 R CB 1.503 31.788 30.300 -0.025 0.000 1.568 187 R HN 0.918 nan 8.270 nan 0.000 0.514 188 G N 1.012 109.885 108.800 0.121 0.000 2.885 188 G HA2 0.104 4.064 3.960 -0.001 0.000 0.685 188 G HA3 0.104 4.064 3.960 -0.001 0.000 0.685 188 G C -1.694 173.321 174.900 0.192 0.000 1.216 188 G CA -0.494 44.700 45.100 0.156 0.000 0.790 188 G HN 0.619 nan 8.290 nan 0.000 0.631 189 D N -0.189 120.301 120.400 0.150 0.000 2.742 189 D HA 0.741 5.381 4.640 -0.001 0.000 0.262 189 D C 0.423 176.814 176.300 0.152 0.000 1.240 189 D CA 0.734 54.829 54.000 0.158 0.000 0.752 189 D CB 1.367 42.227 40.800 0.100 0.000 1.290 189 D HN 1.375 nan 8.370 nan 0.000 0.420 190 A N 0.317 123.248 122.820 0.186 0.000 2.366 190 A HA 0.608 4.927 4.320 -0.001 0.000 0.250 190 A C 0.174 177.845 177.584 0.144 0.000 1.099 190 A CA 0.011 52.151 52.037 0.171 0.000 0.794 190 A CB 0.355 19.462 19.000 0.178 0.000 1.056 190 A HN 0.706 nan 8.150 nan 0.000 0.499 191 c N -0.829 117.878 118.600 0.178 0.000 3.314 191 c HA 0.541 5.111 4.570 -0.001 0.000 0.344 191 c C -0.265 174.010 174.090 0.308 0.000 1.461 191 c CA -0.496 55.977 56.329 0.240 0.000 1.249 191 c CB 1.049 43.675 42.510 0.193 0.000 1.632 191 c HN 1.058 nan 8.230 nan 0.000 0.452 192 E N 0.491 120.954 120.200 0.438 0.000 2.415 192 E HA 0.404 4.754 4.350 -0.001 0.000 0.263 192 E C 0.896 177.633 176.600 0.228 0.000 0.995 192 E CA 1.187 57.780 56.400 0.322 0.000 0.915 192 E CB 0.230 30.106 29.700 0.294 0.000 0.951 192 E HN 1.503 nan 8.360 nan 0.000 0.449 193 G N 4.588 113.504 108.800 0.192 0.000 2.307 193 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.210 193 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.210 193 G C 0.561 175.583 174.900 0.204 0.000 1.005 193 G CA 0.217 45.428 45.100 0.184 0.000 0.634 193 G HN 0.632 nan 8.290 nan 0.000 0.496 194 D N 1.527 122.051 120.400 0.206 0.000 2.348 194 D HA 0.244 4.884 4.640 -0.001 0.000 0.211 194 D C 1.414 177.824 176.300 0.184 0.000 0.998 194 D CA 0.814 54.931 54.000 0.196 0.000 0.873 194 D CB 0.118 41.029 40.800 0.186 0.000 0.925 194 D HN 0.438 nan 8.370 nan 0.000 0.524 195 S N -0.238 115.574 115.700 0.186 0.000 2.561 195 S HA 0.302 4.771 4.470 -0.001 0.000 0.294 195 S C 1.700 176.350 174.600 0.083 0.000 1.294 195 S CA 0.590 58.884 58.200 0.158 0.000 1.055 195 S CB 0.869 64.189 63.200 0.200 0.000 0.819 195 S HN 0.461 nan 8.310 nan 0.000 0.503 196 G N 1.973 110.814 108.800 0.068 0.000 2.299 196 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.237 196 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.237 196 G C 0.516 175.507 174.900 0.151 0.000 1.027 196 G CA 0.059 45.205 45.100 0.077 0.000 0.619 196 G HN 1.220 nan 8.290 nan 0.000 0.513 197 G N 1.529 110.437 108.800 0.180 0.000 2.716 197 G HA2 0.487 4.447 3.960 -0.001 0.000 0.251 197 G HA3 0.487 4.447 3.960 -0.001 0.000 0.251 197 G C -1.779 173.268 174.900 0.244 0.000 1.224 197 G CA 0.239 45.465 45.100 0.210 0.000 0.891 197 G HN 0.509 nan 8.290 nan 0.000 0.561 198 P HA 0.351 nan 4.420 nan 0.000 0.287 198 P C -1.433 176.064 177.300 0.328 0.000 1.270 198 P CA -0.611 62.649 63.100 0.266 0.000 0.844 198 P CB 1.561 33.383 31.700 0.203 0.000 1.068 199 F N 3.813 123.868 119.950 0.174 0.000 2.426 199 F HA 0.455 4.981 4.527 -0.001 0.000 0.348 199 F C -0.672 175.196 175.800 0.113 0.000 1.124 199 F CA -0.603 57.463 58.000 0.109 0.000 1.008 199 F CB 1.037 40.045 39.000 0.013 0.000 1.139 199 F HN 0.192 nan 8.300 nan 0.000 0.452 200 V N 4.226 124.052 119.914 -0.147 0.000 2.960 200 V HA 0.703 4.823 4.120 -0.001 0.000 0.315 200 V C -0.655 175.409 176.094 -0.050 0.000 1.087 200 V CA -0.962 61.338 62.300 0.000 0.000 0.982 200 V CB 1.964 33.846 31.823 0.099 0.000 1.039 200 V HN 0.914 nan 8.190 nan 0.000 0.437 201 M N 1.927 121.589 119.600 0.104 0.000 2.690 201 M HA 0.561 5.040 4.480 -0.001 0.000 0.302 201 M C -0.631 175.628 176.300 -0.068 0.000 1.234 201 M CA -0.644 54.680 55.300 0.040 0.000 0.853 201 M CB 2.651 35.225 32.600 -0.042 0.000 1.748 201 M HN 0.691 nan 8.290 nan 0.000 0.469 202 K N 0.792 120.964 120.400 -0.380 0.000 2.263 202 K HA 0.353 4.673 4.320 -0.001 0.000 0.272 202 K C -0.018 176.355 176.600 -0.378 0.000 1.033 202 K CA -0.132 55.710 56.287 -0.742 0.000 0.884 202 K CB 1.586 33.393 32.500 -1.155 0.000 1.107 202 K HN 0.750 nan 8.250 nan 0.000 0.460 203 S N 3.432 119.003 115.700 -0.216 0.000 2.121 203 S HA -0.135 4.335 4.470 -0.001 0.000 0.153 203 S C 0.731 175.240 174.600 -0.152 0.000 1.392 203 S CA 1.319 59.442 58.200 -0.128 0.000 2.333 203 S CB -0.160 63.073 63.200 0.055 0.000 0.305 203 S HN 0.953 nan 8.310 nan 0.000 0.351 204 N N 1.276 119.962 118.700 -0.023 0.000 2.300 204 N HA -0.314 4.426 4.740 -0.001 0.000 0.235 204 N C 0.101 175.597 175.510 -0.023 0.000 1.305 204 N CA 1.690 54.737 53.050 -0.005 0.000 0.781 204 N CB -2.479 36.030 38.487 0.037 0.000 1.217 204 N HN 0.765 nan 8.380 nan 0.000 0.603 205 N N -2.791 115.870 118.700 -0.065 0.000 2.778 205 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 205 N C -0.989 174.426 175.510 -0.157 0.000 1.069 205 N CA 1.355 54.336 53.050 -0.114 0.000 0.831 205 N CB -0.474 37.970 38.487 -0.073 0.000 1.142 205 N HN 0.644 nan 8.380 nan 0.000 0.573 206 R N -0.722 119.704 120.500 -0.123 0.000 2.486 206 R HA 0.350 4.690 4.340 -0.001 0.000 0.286 206 R C -0.592 175.520 176.300 -0.314 0.000 0.999 206 R CA -0.534 55.461 56.100 -0.175 0.000 0.993 206 R CB 0.658 30.859 30.300 -0.164 0.000 1.084 206 R HN 0.127 nan 8.270 nan 0.000 0.487 207 W N 1.689 122.829 121.300 -0.266 0.000 2.266 207 W HA 0.178 4.837 4.660 -0.001 0.000 0.317 207 W C -0.410 175.737 176.519 -0.620 0.000 1.310 207 W CA 0.210 57.326 57.345 -0.382 0.000 1.207 207 W CB 0.499 29.602 29.460 -0.594 0.000 1.199 207 W HN 0.392 nan 8.180 nan 0.000 0.544 208 Y N 1.565 121.874 120.300 0.015 0.000 2.391 208 Y HA 0.169 4.719 4.550 -0.001 0.000 0.341 208 Y C 0.068 175.936 175.900 -0.055 0.000 0.965 208 Y CA -1.275 56.788 58.100 -0.063 0.000 1.067 208 Y CB 1.846 40.270 38.460 -0.060 0.000 1.199 208 Y HN 0.296 nan 8.280 nan 0.000 0.450 209 Q N 3.828 123.668 119.800 0.066 0.000 2.402 209 Q HA 0.168 4.508 4.340 -0.001 0.000 0.238 209 Q C 0.295 176.410 176.000 0.192 0.000 1.126 209 Q CA -0.256 55.603 55.803 0.092 0.000 0.904 209 Q CB 0.521 29.280 28.738 0.035 0.000 1.357 209 Q HN 0.755 nan 8.270 nan 0.000 0.491 210 M N 1.444 121.198 119.600 0.255 0.000 2.287 210 M HA 0.218 4.698 4.480 -0.001 0.000 0.266 210 M C 0.829 177.328 176.300 0.331 0.000 1.079 210 M CA 0.704 56.149 55.300 0.241 0.000 1.146 210 M CB -0.217 32.506 32.600 0.206 0.000 1.374 210 M HN 0.550 nan 8.290 nan 0.000 0.435 211 G N -0.094 108.994 108.800 0.481 0.000 2.690 211 G HA2 0.673 4.633 3.960 -0.001 0.000 0.291 211 G HA3 0.673 4.633 3.960 -0.001 0.000 0.291 211 G C -1.435 173.675 174.900 0.351 0.000 1.403 211 G CA -0.681 44.656 45.100 0.394 0.000 0.864 211 G HN 0.123 nan 8.290 nan 0.000 0.480 212 I N 0.755 121.485 120.570 0.267 0.000 2.377 212 I HA 0.270 4.440 4.170 -0.001 0.000 0.293 212 I C 0.169 176.423 176.117 0.229 0.000 0.987 212 I CA -1.059 60.391 61.300 0.250 0.000 1.185 212 I CB 2.133 40.240 38.000 0.178 0.000 1.341 212 I HN 0.088 nan 8.210 nan 0.000 0.455 213 V N 5.442 125.500 119.914 0.240 0.000 2.450 213 V HA -0.019 4.101 4.120 -0.001 0.000 0.281 213 V C 0.826 176.939 176.094 0.032 0.000 1.019 213 V CA 0.637 62.956 62.300 0.033 0.000 1.062 213 V CB 0.625 32.521 31.823 0.121 0.000 0.979 213 V HN 0.986 nan 8.190 nan 0.000 0.477 214 S N 5.438 121.100 115.700 -0.064 0.000 2.998 214 S HA 0.337 4.806 4.470 -0.001 0.000 0.208 214 S C 0.186 175.009 174.600 0.371 0.000 0.876 214 S CA -0.015 58.316 58.200 0.218 0.000 0.836 214 S CB 0.479 63.785 63.200 0.177 0.000 0.817 214 S HN 0.864 nan 8.310 nan 0.000 0.631 215 W N 0.125 121.440 121.300 0.025 0.000 3.018 215 W HA 0.667 5.327 4.660 -0.000 0.000 0.382 215 W C -0.644 175.928 176.519 0.089 0.000 1.161 215 W CA -0.587 56.786 57.345 0.047 0.000 1.144 215 W CB 0.499 29.955 29.460 -0.006 0.000 1.499 215 W HN 0.648 nan 8.180 nan 0.000 0.596 216 G N 0.651 109.853 108.800 0.669 0.000 2.473 216 G HA2 0.340 4.299 3.960 -0.001 0.000 0.298 216 G HA3 0.340 4.299 3.960 -0.001 0.000 0.298 216 G C -1.915 173.290 174.900 0.507 0.000 1.575 216 G CA -0.897 44.479 45.100 0.460 0.000 0.846 216 G HN 0.491 nan 8.290 nan 0.000 0.585 220 c N 0.692 118.890 118.600 -0.671 0.000 2.624 220 c HA 0.758 5.328 4.570 -0.001 0.000 0.263 220 c C 0.412 174.378 174.090 -0.206 0.000 1.587 220 c CA -0.407 55.728 56.329 -0.324 0.000 1.718 220 c CB -1.708 40.617 42.510 -0.309 0.000 3.050 220 c HN 0.506 nan 8.230 nan 0.000 0.517 221 R N 0.900 121.330 120.500 -0.117 0.000 4.264 221 R HA 0.048 4.388 4.340 -0.001 0.000 0.269 221 R C -1.815 174.413 176.300 -0.120 0.000 1.051 221 R CA -0.469 55.564 56.100 -0.111 0.000 1.332 221 R CB 0.640 30.874 30.300 -0.110 0.000 1.251 221 R HN 0.322 nan 8.270 nan 0.000 0.538 222 D N 1.632 121.978 120.400 -0.089 0.000 3.061 222 D HA -0.060 4.580 4.640 -0.001 0.000 0.226 222 D C 1.316 177.536 176.300 -0.135 0.000 1.168 222 D CA 2.661 56.609 54.000 -0.087 0.000 0.822 222 D CB 0.508 41.281 40.800 -0.046 0.000 1.152 222 D HN 0.879 nan 8.370 nan 0.000 0.555 223 G N 2.219 110.877 108.800 -0.238 0.000 2.159 223 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.256 223 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.256 223 G C 0.274 174.915 174.900 -0.432 0.000 0.977 223 G CA 0.026 44.950 45.100 -0.293 0.000 0.652 223 G HN 0.420 nan 8.290 nan 0.000 0.531 224 K N -0.236 119.875 120.400 -0.482 0.000 2.156 224 K HA 0.696 5.016 4.320 -0.001 0.000 0.254 224 K C -0.653 175.564 176.600 -0.638 0.000 0.950 224 K CA -0.629 55.414 56.287 -0.407 0.000 0.849 224 K CB 1.417 33.839 32.500 -0.129 0.000 1.100 224 K HN 0.222 nan 8.250 nan 0.000 0.434 225 Y N -1.086 119.244 120.300 0.050 0.000 2.509 225 Y HA 0.459 5.008 4.550 -0.001 0.000 0.341 225 Y C 1.065 176.871 175.900 -0.156 0.000 1.038 225 Y CA -1.045 57.015 58.100 -0.066 0.000 1.089 225 Y CB 1.618 39.982 38.460 -0.160 0.000 1.241 225 Y HN 0.676 nan 8.280 nan 0.000 0.468 226 G N 1.104 109.880 108.800 -0.040 0.000 2.415 226 G HA2 0.438 4.398 3.960 -0.001 0.000 0.269 226 G HA3 0.438 4.398 3.960 -0.001 0.000 0.269 226 G C -1.454 173.078 174.900 -0.613 0.000 1.209 226 G CA -0.252 44.735 45.100 -0.190 0.000 0.835 226 G HN 0.347 nan 8.290 nan 0.000 0.534 227 F N 0.690 120.148 119.950 -0.821 0.000 2.420 227 F HA 0.494 5.020 4.527 -0.000 0.000 0.342 227 F C -0.356 174.873 175.800 -0.953 0.000 1.113 227 F CA -0.375 57.055 58.000 -0.951 0.000 1.059 227 F CB 1.700 39.744 39.000 -1.593 0.000 1.128 227 F HN 0.304 nan 8.300 nan 0.000 0.475 228 Y N 0.336 120.239 120.300 -0.662 0.000 2.485 228 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 228 Y C 0.309 175.911 175.900 -0.496 0.000 0.998 228 Y CA -1.345 56.364 58.100 -0.652 0.000 1.059 228 Y CB 1.660 39.431 38.460 -1.147 0.000 1.234 228 Y HN 0.392 nan 8.280 nan 0.000 0.461 229 T N 2.819 117.346 114.554 -0.045 0.000 2.799 229 T HA -0.028 4.322 4.350 -0.001 0.000 0.296 229 T C -0.158 174.651 174.700 0.182 0.000 0.947 229 T CA -0.175 61.977 62.100 0.087 0.000 1.141 229 T CB -0.290 68.656 68.868 0.130 0.000 0.891 229 T HN 0.503 nan 8.240 nan 0.000 0.533 230 H N 4.278 123.441 119.070 0.155 0.000 3.160 230 H HA 0.091 4.646 4.556 -0.001 0.000 0.257 230 H C 0.921 176.394 175.328 0.243 0.000 1.140 230 H CA -0.257 55.972 56.048 0.302 0.000 1.492 230 H CB 0.445 30.374 29.762 0.278 0.000 1.529 230 H HN 0.396 nan 8.280 nan 0.000 0.490 231 V N 6.383 126.389 119.914 0.153 0.000 2.358 231 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 231 V C 2.173 178.339 176.094 0.121 0.000 1.047 231 V CA 1.587 63.978 62.300 0.151 0.000 1.035 231 V CB -0.862 31.058 31.823 0.162 0.000 0.658 231 V HN 0.615 nan 8.190 nan 0.000 0.452 232 F N 1.320 121.238 119.950 -0.054 0.000 2.095 232 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 232 F C 2.564 178.462 175.800 0.163 0.000 1.104 232 F CA 1.760 59.770 58.000 0.016 0.000 1.232 232 F CB -0.257 38.703 39.000 -0.067 0.000 0.987 232 F HN -0.075 nan 8.300 nan 0.000 0.475 233 R N 0.051 120.792 120.500 0.402 0.000 2.293 233 R HA -0.061 4.279 4.340 -0.001 0.000 0.219 233 R C 1.703 178.023 176.300 0.033 0.000 1.091 233 R CA 0.919 57.156 56.100 0.229 0.000 1.004 233 R CB -0.283 30.211 30.300 0.324 0.000 0.865 233 R HN 0.396 nan 8.270 nan 0.000 0.469 234 L N -0.452 120.802 121.223 0.051 0.000 2.607 234 L HA 0.069 4.409 4.340 -0.001 0.000 0.228 234 L C 1.998 178.909 176.870 0.067 0.000 1.123 234 L CA 0.067 54.947 54.840 0.065 0.000 0.890 234 L CB -0.139 41.988 42.059 0.114 0.000 1.103 234 L HN 0.031 nan 8.230 nan 0.000 0.468 235 K N 0.967 121.296 120.400 -0.118 0.000 2.189 235 K HA -0.256 4.064 4.320 -0.001 0.000 0.207 235 K C 2.227 178.798 176.600 -0.047 0.000 1.046 235 K CA 1.373 57.591 56.287 -0.115 0.000 0.928 235 K CB 0.082 32.405 32.500 -0.295 0.000 0.720 235 K HN 0.094 nan 8.250 nan 0.000 0.458 236 K N 0.034 120.418 120.400 -0.027 0.000 2.057 236 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 236 K C 1.821 178.445 176.600 0.040 0.000 1.049 236 K CA 1.405 57.695 56.287 0.005 0.000 0.931 236 K CB -0.391 32.122 32.500 0.021 0.000 0.714 236 K HN 0.287 nan 8.250 nan 0.000 0.440 237 W N 1.979 123.265 121.300 -0.023 0.000 2.311 237 W HA -0.231 4.429 4.660 -0.001 0.000 0.326 237 W C 1.850 178.313 176.519 -0.093 0.000 1.239 237 W CA 2.268 59.600 57.345 -0.023 0.000 1.258 237 W CB -0.598 28.930 29.460 0.114 0.000 1.165 237 W HN -0.021 nan 8.180 nan 0.000 0.466 238 I N 0.534 121.047 120.570 -0.095 0.000 2.182 238 I HA -0.486 3.684 4.170 -0.001 0.000 0.248 238 I C 2.441 178.310 176.117 -0.412 0.000 1.073 238 I CA 2.121 63.224 61.300 -0.328 0.000 1.335 238 I CB -1.021 36.917 38.000 -0.102 0.000 1.031 238 I HN 0.279 nan 8.210 nan 0.000 0.420 239 Q N 0.404 120.050 119.800 -0.257 0.000 2.050 239 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 239 Q C 2.226 178.055 176.000 -0.284 0.000 0.980 239 Q CA 1.739 57.400 55.803 -0.237 0.000 0.840 239 Q CB -0.153 28.506 28.738 -0.130 0.000 0.898 239 Q HN 0.251 nan 8.270 nan 0.000 0.424 240 K N 0.709 120.932 120.400 -0.294 0.000 2.032 240 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 240 K C 1.905 178.264 176.600 -0.401 0.000 1.048 240 K CA 1.654 57.768 56.287 -0.288 0.000 0.927 240 K CB -0.670 31.678 32.500 -0.254 0.000 0.712 240 K HN 0.221 nan 8.250 nan 0.000 0.441 241 V N -0.356 119.155 119.914 -0.673 0.000 2.548 241 V HA -0.079 4.041 4.120 -0.001 0.000 0.249 241 V C 1.949 177.705 176.094 -0.563 0.000 1.055 241 V CA 1.684 63.547 62.300 -0.729 0.000 1.065 241 V CB -0.383 30.749 31.823 -1.152 0.000 0.681 241 V HN 0.337 nan 8.190 nan 0.000 0.462 242 I N 2.184 122.346 120.570 -0.680 0.000 2.394 242 I HA -0.143 4.027 4.170 -0.001 0.000 0.251 242 I C 2.013 178.061 176.117 -0.115 0.000 1.136 242 I CA 1.857 62.893 61.300 -0.439 0.000 1.425 242 I CB -0.613 36.972 38.000 -0.690 0.000 1.079 242 I HN 0.517 nan 8.210 nan 0.000 0.425 243 D N 1.008 121.320 120.400 -0.146 0.000 2.494 243 D HA -0.090 4.550 4.640 -0.001 0.000 0.249 243 D C 1.204 177.507 176.300 0.006 0.000 1.223 243 D CA 0.235 54.209 54.000 -0.044 0.000 0.865 243 D CB 0.330 41.100 40.800 -0.049 0.000 0.974 243 D HN 0.376 nan 8.370 nan 0.000 0.491 244 Q N -0.205 119.615 119.800 0.033 0.000 2.103 244 Q HA 0.142 4.482 4.340 -0.001 0.000 0.193 244 Q C 0.242 176.489 176.000 0.412 0.000 0.986 244 Q CA 0.450 56.340 55.803 0.145 0.000 0.834 244 Q CB -0.110 28.660 28.738 0.054 0.000 0.915 244 Q HN 0.262 nan 8.270 nan 0.000 0.483 245 F N -0.418 119.595 119.950 0.106 0.000 2.432 245 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 245 F C 0.807 176.670 175.800 0.105 0.000 1.076 245 F CA 0.045 58.103 58.000 0.096 0.000 1.018 245 F CB 1.656 40.704 39.000 0.079 0.000 1.201 245 F HN 0.259 nan 8.300 nan 0.000 0.489 246 G N 2.344 110.894 108.800 -0.417 0.000 2.609 246 G HA2 0.470 4.430 3.960 -0.001 0.000 0.082 246 G HA3 0.470 4.430 3.960 -0.001 0.000 0.082 246 G C -1.458 173.207 174.900 -0.391 0.000 1.075 246 G CA -0.066 44.853 45.100 -0.303 0.000 1.172 246 G HN 0.681 nan 8.290 nan 0.000 0.532 247 E N 0.000 120.076 120.200 -0.206 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 247 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440