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 3fl8_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNXXXX XXXCEVAHSV EEVFELCXXE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 4.497 125.068 120.570 0.001 0.000 2.304 2 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 2 I C -0.404 175.710 176.117 -0.005 0.000 1.018 2 I CA -0.878 60.422 61.300 -0.000 0.000 1.260 2 I CB 1.617 39.599 38.000 -0.030 0.000 1.390 2 I HN 0.401 nan 8.210 nan 0.000 0.475 3 V N 5.977 125.939 119.914 0.080 0.000 2.348 3 V HA 0.252 4.371 4.120 -0.001 0.000 0.270 3 V C 0.236 176.404 176.094 0.122 0.000 1.037 3 V CA -0.112 62.273 62.300 0.142 0.000 0.872 3 V CB 1.013 33.036 31.823 0.334 0.000 1.002 3 V HN 0.714 nan 8.190 nan 0.000 0.464 4 S N 5.162 120.887 115.700 0.042 0.000 2.482 4 S HA 0.684 5.153 4.470 -0.001 0.000 0.303 4 S C -0.637 174.264 174.600 0.503 0.000 1.091 4 S CA -0.429 57.869 58.200 0.162 0.000 1.057 4 S CB 0.999 64.130 63.200 -0.114 0.000 1.031 4 S HN 0.426 nan 8.310 nan 0.000 0.485 5 F N 2.767 122.920 119.950 0.339 0.000 2.410 5 F HA 0.501 5.028 4.527 -0.001 0.000 0.348 5 F C 0.259 176.338 175.800 0.465 0.000 1.106 5 F CA -1.458 56.784 58.000 0.403 0.000 1.163 5 F CB 1.028 40.205 39.000 0.295 0.000 1.129 5 F HN 0.387 nan 8.300 nan 0.000 0.516 6 M N 5.703 125.683 119.600 0.634 0.000 2.125 6 M HA 0.630 5.110 4.480 -0.001 0.000 0.321 6 M C -1.890 174.573 176.300 0.272 0.000 0.983 6 M CA -0.533 55.059 55.300 0.487 0.000 0.934 6 M CB 1.230 34.127 32.600 0.494 0.000 1.542 6 M HN 0.296 nan 8.290 nan 0.000 0.424 7 V N 4.203 124.198 119.914 0.134 0.000 3.012 7 V HA 0.980 5.100 4.120 -0.001 0.000 0.307 7 V C -1.684 174.406 176.094 -0.007 0.000 1.166 7 V CA -0.264 61.997 62.300 -0.066 0.000 0.974 7 V CB 2.183 33.675 31.823 -0.550 0.000 1.040 7 V HN 1.061 nan 8.190 nan 0.000 0.428 8 A N 7.808 130.649 122.820 0.035 0.000 2.318 8 A HA 0.983 5.303 4.320 -0.001 0.000 0.317 8 A C -0.576 177.078 177.584 0.116 0.000 1.159 8 A CA -0.461 51.631 52.037 0.092 0.000 0.799 8 A CB 1.275 20.409 19.000 0.224 0.000 1.194 8 A HN 1.542 nan 8.150 nan 0.000 0.479 9 M N 1.472 121.048 119.600 -0.040 0.000 2.569 9 M HA 0.664 5.144 4.480 -0.001 0.000 0.279 9 M C -1.311 174.926 176.300 -0.106 0.000 1.253 9 M CA -0.834 54.478 55.300 0.019 0.000 0.867 9 M CB 1.905 34.522 32.600 0.027 0.000 1.727 9 M HN 0.613 nan 8.290 nan 0.000 0.467 10 D N 0.788 121.198 120.400 0.017 0.000 2.507 10 D HA 0.231 4.871 4.640 -0.001 0.000 0.280 10 D C 0.391 176.745 176.300 0.090 0.000 1.219 10 D CA -0.035 54.004 54.000 0.064 0.000 1.085 10 D CB 0.284 41.277 40.800 0.321 0.000 1.134 10 D HN 0.824 nan 8.370 nan 0.000 0.583 11 E N -1.140 119.107 120.200 0.079 0.000 2.265 11 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 11 E C 0.494 177.130 176.600 0.060 0.000 0.996 11 E CA 0.983 57.399 56.400 0.027 0.000 0.832 11 E CB -0.372 29.311 29.700 -0.028 0.000 0.756 11 E HN 0.453 nan 8.360 nan 0.000 0.491 12 N N -0.031 118.747 118.700 0.129 0.000 2.275 12 N HA 0.202 4.941 4.740 -0.001 0.000 0.236 12 N C -0.650 175.055 175.510 0.325 0.000 1.154 12 N CA -0.184 52.981 53.050 0.193 0.000 0.866 12 N CB 0.642 39.263 38.487 0.222 0.000 1.093 12 N HN -0.024 nan 8.380 nan 0.000 0.515 13 R N -1.133 119.523 120.500 0.258 0.000 3.936 13 R HA -0.127 4.212 4.340 -0.001 0.000 0.366 13 R C -0.641 175.831 176.300 0.287 0.000 1.158 13 R CA 0.162 56.448 56.100 0.311 0.000 0.969 13 R CB -2.438 28.087 30.300 0.375 0.000 1.504 13 R HN 0.043 nan 8.270 nan 0.000 0.538 14 V N 2.676 122.677 119.914 0.144 0.000 2.599 14 V HA -0.031 4.089 4.120 -0.001 0.000 0.300 14 V C 1.848 177.978 176.094 0.059 0.000 1.034 14 V CA 1.422 63.627 62.300 -0.159 0.000 1.115 14 V CB 0.616 32.403 31.823 -0.060 0.000 0.934 14 V HN 0.375 nan 8.190 nan 0.000 0.485 15 I N 1.642 122.176 120.570 -0.061 0.000 4.240 15 I HA 0.706 4.875 4.170 -0.001 0.000 0.331 15 I C 0.624 176.627 176.117 -0.190 0.000 1.381 15 I CA 0.064 61.380 61.300 0.027 0.000 1.136 15 I CB 0.755 38.820 38.000 0.107 0.000 1.137 15 I HN 0.626 nan 8.210 nan 0.000 0.411 16 G N 1.399 110.032 108.800 -0.278 0.000 2.579 16 G HA2 0.542 4.501 3.960 -0.001 0.000 0.292 16 G HA3 0.542 4.501 3.960 -0.001 0.000 0.292 16 G C -2.222 172.512 174.900 -0.277 0.000 1.484 16 G CA -0.678 44.233 45.100 -0.315 0.000 0.813 16 G HN 0.080 nan 8.290 nan 0.000 0.515 17 K N 0.888 121.138 120.400 -0.250 0.000 2.553 17 K HA 0.557 4.877 4.320 -0.001 0.000 0.250 17 K C -0.341 176.179 176.600 -0.132 0.000 0.953 17 K CA -0.441 55.748 56.287 -0.164 0.000 0.800 17 K CB 1.261 33.675 32.500 -0.143 0.000 1.243 17 K HN 0.408 nan 8.250 nan 0.000 0.435 18 D N 3.326 123.675 120.400 -0.085 0.000 2.701 18 D HA -0.276 4.363 4.640 -0.001 0.000 0.235 18 D C -0.117 176.132 176.300 -0.084 0.000 1.155 18 D CA 2.109 56.069 54.000 -0.067 0.000 0.649 18 D CB -1.705 39.062 40.800 -0.055 0.000 1.050 18 D HN 1.080 nan 8.370 nan 0.000 0.425 19 N N -1.449 117.194 118.700 -0.096 0.000 2.776 19 N HA -0.288 4.452 4.740 -0.001 0.000 0.249 19 N C 0.028 175.458 175.510 -0.134 0.000 1.111 19 N CA 1.468 54.458 53.050 -0.099 0.000 0.711 19 N CB -1.451 36.994 38.487 -0.069 0.000 1.065 19 N HN 0.522 nan 8.380 nan 0.000 0.556 20 N N -1.676 116.914 118.700 -0.184 0.000 3.106 20 N HA 0.619 5.359 4.740 -0.001 0.000 0.253 20 N C -1.022 174.259 175.510 -0.381 0.000 1.506 20 N CA -0.486 52.419 53.050 -0.240 0.000 0.876 20 N CB 0.800 39.167 38.487 -0.201 0.000 1.452 20 N HN 0.302 nan 8.380 nan 0.000 0.542 21 L N 2.116 123.034 121.223 -0.508 0.000 2.319 21 L HA 0.325 4.664 4.340 -0.001 0.000 0.280 21 L C -1.244 175.099 176.870 -0.878 0.000 1.099 21 L CA -1.279 53.000 54.840 -0.935 0.000 0.828 21 L CB 0.717 42.119 42.059 -1.095 0.000 1.150 21 L HN 0.391 nan 8.230 nan 0.000 0.442 22 P HA -0.081 nan 4.420 nan 0.000 0.230 22 P C -0.864 176.157 177.300 -0.464 0.000 1.158 22 P CA 0.737 63.494 63.100 -0.572 0.000 0.769 22 P CB 0.055 31.468 31.700 -0.479 0.000 0.807 23 W N -1.031 119.953 121.300 -0.527 0.000 2.820 23 W HA 0.686 5.345 4.660 -0.001 0.000 0.350 23 W C -0.494 175.940 176.519 -0.142 0.000 1.116 23 W CA -1.521 55.625 57.345 -0.331 0.000 1.146 23 W CB 0.852 29.965 29.460 -0.578 0.000 1.433 23 W HN -0.466 nan 8.180 nan 0.000 0.561 24 R N 2.255 122.911 120.500 0.260 0.000 2.412 24 R HA 0.516 4.856 4.340 -0.001 0.000 0.304 24 R C -1.671 174.734 176.300 0.174 0.000 1.066 24 R CA -0.493 55.693 56.100 0.143 0.000 0.923 24 R CB 0.385 30.728 30.300 0.072 0.000 1.156 24 R HN 0.804 nan 8.270 nan 0.000 0.513 25 L N 7.127 128.452 121.223 0.170 0.000 2.457 25 L HA 0.394 4.734 4.340 -0.001 0.000 0.252 25 L C -1.856 175.055 176.870 0.069 0.000 1.132 25 L CA -1.995 52.872 54.840 0.046 0.000 0.938 25 L CB 1.848 43.778 42.059 -0.215 0.000 1.246 25 L HN 0.436 nan 8.230 nan 0.000 0.476 26 P HA -0.226 nan 4.420 nan 0.000 0.216 26 P C 1.776 179.148 177.300 0.119 0.000 1.154 26 P CA 1.233 64.383 63.100 0.083 0.000 0.865 26 P CB 0.395 32.134 31.700 0.066 0.000 0.789 27 S N -0.981 114.810 115.700 0.152 0.000 2.382 27 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 27 S C 2.045 176.841 174.600 0.327 0.000 1.027 27 S CA 1.118 59.453 58.200 0.226 0.000 0.991 27 S CB -0.845 62.519 63.200 0.272 0.000 0.823 27 S HN 0.048 nan 8.310 nan 0.000 0.469 28 E N 1.042 121.425 120.200 0.305 0.000 2.058 28 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 28 E C 2.081 178.894 176.600 0.355 0.000 0.997 28 E CA 1.245 57.882 56.400 0.396 0.000 0.801 28 E CB -0.397 29.358 29.700 0.092 0.000 0.746 28 E HN 0.579 nan 8.360 nan 0.000 0.450 29 L N 0.379 121.738 121.223 0.228 0.000 2.141 29 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 29 L C 2.719 179.675 176.870 0.143 0.000 1.094 29 L CA 0.960 55.910 54.840 0.183 0.000 0.763 29 L CB -0.352 41.783 42.059 0.126 0.000 0.908 29 L HN 0.136 nan 8.230 nan 0.000 0.437 30 Q N -0.501 119.385 119.800 0.144 0.000 2.167 30 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 30 Q C 2.001 178.048 176.000 0.078 0.000 0.970 30 Q CA 1.585 57.443 55.803 0.093 0.000 0.855 30 Q CB -0.358 28.440 28.738 0.100 0.000 0.911 30 Q HN 0.518 nan 8.270 nan 0.000 0.438 31 Y N -0.733 119.571 120.300 0.008 0.000 2.181 31 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 31 Y C 1.813 177.647 175.900 -0.110 0.000 1.146 31 Y CA 1.483 59.508 58.100 -0.125 0.000 1.164 31 Y CB -0.268 37.990 38.460 -0.336 0.000 0.982 31 Y HN -0.047 nan 8.280 nan 0.000 0.515 32 V N 1.264 121.182 119.914 0.007 0.000 2.287 32 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 32 V C 2.488 178.440 176.094 -0.237 0.000 1.053 32 V CA 2.430 64.675 62.300 -0.091 0.000 1.027 32 V CB -0.754 31.168 31.823 0.165 0.000 0.646 32 V HN 0.406 nan 8.190 nan 0.000 0.447 33 K N 0.388 120.703 120.400 -0.140 0.000 2.026 33 K HA -0.263 4.057 4.320 -0.001 0.000 0.208 33 K C 2.315 178.790 176.600 -0.210 0.000 1.048 33 K CA 2.054 58.245 56.287 -0.160 0.000 0.929 33 K CB -0.209 32.239 32.500 -0.085 0.000 0.713 33 K HN 0.407 nan 8.250 nan 0.000 0.439 34 K N -0.180 120.089 120.400 -0.218 0.000 2.057 34 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 34 K C 1.754 178.172 176.600 -0.303 0.000 1.049 34 K CA 1.965 58.119 56.287 -0.222 0.000 0.931 34 K CB -0.075 32.308 32.500 -0.195 0.000 0.714 34 K HN 0.140 nan 8.250 nan 0.000 0.440 35 T N 0.048 114.301 114.554 -0.502 0.000 2.857 35 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 35 T C 1.604 175.974 174.700 -0.549 0.000 1.048 35 T CA 1.721 63.483 62.100 -0.564 0.000 1.139 35 T CB -0.209 68.135 68.868 -0.874 0.000 0.874 35 T HN 0.533 nan 8.240 nan 0.000 0.455 36 T N -0.387 113.788 114.554 -0.631 0.000 3.144 36 T HA 0.348 4.698 4.350 -0.001 0.000 0.249 36 T C 0.608 175.202 174.700 -0.178 0.000 1.089 36 T CA -0.283 61.422 62.100 -0.659 0.000 0.989 36 T CB -0.507 67.903 68.868 -0.763 0.000 0.992 36 T HN 0.250 nan 8.240 nan 0.000 0.540 37 M N 2.264 121.782 119.600 -0.136 0.000 2.303 37 M HA 0.356 4.836 4.480 -0.001 0.000 0.350 37 M C 1.203 177.413 176.300 -0.150 0.000 1.518 37 M CA 1.464 56.694 55.300 -0.116 0.000 1.070 37 M CB -0.415 32.118 32.600 -0.112 0.000 1.910 37 M HN 0.613 nan 8.290 nan 0.000 0.458 38 G N 3.281 111.971 108.800 -0.184 0.000 2.136 38 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.242 38 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.242 38 G C -0.609 174.023 174.900 -0.447 0.000 0.989 38 G CA 0.373 45.295 45.100 -0.296 0.000 0.682 38 G HN 0.878 nan 8.290 nan 0.000 0.522 39 H N -0.459 118.627 119.070 0.027 0.000 2.768 39 H HA 0.539 5.094 4.556 -0.001 0.000 0.371 39 H C -2.611 172.762 175.328 0.074 0.000 1.151 39 H CA -2.082 54.026 56.048 0.100 0.000 1.165 39 H CB 2.066 31.998 29.762 0.285 0.000 1.722 39 H HN 0.058 nan 8.280 nan 0.000 0.543 40 P HA 0.029 nan 4.420 nan 0.000 0.268 40 P C -0.634 176.725 177.300 0.099 0.000 1.205 40 P CA 0.078 63.232 63.100 0.090 0.000 0.771 40 P CB 0.677 32.417 31.700 0.067 0.000 0.858 41 L N 4.301 125.517 121.223 -0.011 0.000 2.272 41 L HA 0.401 4.741 4.340 -0.001 0.000 0.289 41 L C -0.068 176.776 176.870 -0.043 0.000 1.032 41 L CA -0.690 54.108 54.840 -0.071 0.000 0.810 41 L CB 0.736 42.624 42.059 -0.284 0.000 1.205 41 L HN 0.173 nan 8.230 nan 0.000 0.422 42 I N 5.736 126.300 120.570 -0.011 0.000 2.330 42 I HA 0.437 4.606 4.170 -0.001 0.000 0.289 42 I C 0.046 176.157 176.117 -0.010 0.000 1.001 42 I CA -0.268 60.995 61.300 -0.063 0.000 1.193 42 I CB 1.294 39.163 38.000 -0.217 0.000 1.345 42 I HN 0.663 nan 8.210 nan 0.000 0.461 43 M N 3.712 123.319 119.600 0.012 0.000 2.531 43 M HA 0.764 5.244 4.480 -0.001 0.000 0.286 43 M C -0.055 176.258 176.300 0.022 0.000 1.232 43 M CA -0.721 54.609 55.300 0.051 0.000 0.877 43 M CB 2.170 34.883 32.600 0.189 0.000 1.726 43 M HN 0.426 nan 8.290 nan 0.000 0.463 44 G N 0.685 109.487 108.800 0.003 0.000 2.614 44 G HA2 0.419 4.378 3.960 -0.001 0.000 0.239 44 G HA3 0.419 4.378 3.960 -0.001 0.000 0.239 44 G C 0.825 175.754 174.900 0.048 0.000 1.240 44 G CA 0.114 45.219 45.100 0.009 0.000 0.842 44 G HN 1.130 nan 8.290 nan 0.000 0.584 45 R N 0.802 121.323 120.500 0.035 0.000 2.083 45 R HA -0.074 4.266 4.340 -0.001 0.000 0.237 45 R C 2.893 179.261 176.300 0.114 0.000 1.137 45 R CA 2.925 59.066 56.100 0.068 0.000 0.951 45 R CB -1.662 28.657 30.300 0.031 0.000 0.851 45 R HN 0.999 nan 8.270 nan 0.000 0.434 46 K N 1.089 121.525 120.400 0.060 0.000 1.988 46 K HA -0.294 4.026 4.320 -0.001 0.000 0.221 46 K C 2.119 178.741 176.600 0.037 0.000 1.053 46 K CA 2.251 58.561 56.287 0.038 0.000 0.959 46 K CB -1.487 31.021 32.500 0.012 0.000 0.728 46 K HN 0.678 nan 8.250 nan 0.000 0.447 47 N N -0.793 117.924 118.700 0.028 0.000 2.096 47 N HA -0.228 4.512 4.740 -0.001 0.000 0.195 47 N C 1.672 177.221 175.510 0.065 0.000 1.017 47 N CA 2.207 55.269 53.050 0.020 0.000 0.870 47 N CB -0.423 38.072 38.487 0.013 0.000 1.024 47 N HN 0.646 nan 8.380 nan 0.000 0.434 48 Y N 0.903 121.209 120.300 0.010 0.000 2.224 48 Y HA -0.077 4.472 4.550 -0.000 0.000 0.289 48 Y C 1.966 177.866 175.900 0.000 0.000 1.146 48 Y CA 1.646 59.755 58.100 0.015 0.000 1.182 48 Y CB -0.200 38.259 38.460 -0.001 0.000 0.983 48 Y HN 0.203 nan 8.280 nan 0.000 0.524 49 E N -0.153 120.044 120.200 -0.006 0.000 2.208 49 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 49 E C 2.270 178.781 176.600 -0.147 0.000 0.988 49 E CA 0.694 57.041 56.400 -0.089 0.000 0.828 49 E CB -0.209 29.512 29.700 0.035 0.000 0.763 49 E HN 0.583 nan 8.360 nan 0.000 0.478 50 A N 0.810 123.562 122.820 -0.114 0.000 2.015 50 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 50 A C 2.035 179.531 177.584 -0.147 0.000 1.163 50 A CA 0.901 52.868 52.037 -0.117 0.000 0.646 50 A CB -0.348 18.590 19.000 -0.103 0.000 0.806 50 A HN 0.158 nan 8.150 nan 0.000 0.448 51 I N -1.886 118.570 120.570 -0.191 0.000 2.716 51 I HA 0.079 4.248 4.170 -0.001 0.000 0.259 51 I C 2.133 178.103 176.117 -0.245 0.000 1.172 51 I CA 0.814 62.002 61.300 -0.186 0.000 1.478 51 I CB -0.199 37.715 38.000 -0.145 0.000 1.104 51 I HN 0.478 nan 8.210 nan 0.000 0.439 52 G N 0.703 109.285 108.800 -0.362 0.000 2.708 52 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.229 52 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.229 52 G C 0.801 175.520 174.900 -0.303 0.000 1.236 52 G CA 0.509 45.435 45.100 -0.289 0.000 0.749 52 G HN 0.598 nan 8.290 nan 0.000 0.515 53 R N 0.954 121.298 120.500 -0.261 0.000 2.843 53 R HA 0.939 5.278 4.340 -0.001 0.000 0.232 53 R C -1.885 174.357 176.300 -0.097 0.000 1.305 53 R CA 0.302 56.322 56.100 -0.133 0.000 1.096 53 R CB -0.379 29.876 30.300 -0.075 0.000 1.455 53 R HN 1.302 nan 8.270 nan 0.000 0.520 54 P HA 0.719 nan 4.420 nan 0.000 0.299 54 P C -0.304 177.006 177.300 0.017 0.000 1.323 54 P CA 0.231 63.401 63.100 0.118 0.000 0.896 54 P CB 1.236 33.011 31.700 0.125 0.000 1.081 55 L N 2.662 123.879 121.223 -0.010 0.000 2.462 55 L HA 0.673 5.013 4.340 -0.001 0.000 0.283 55 L C -0.769 176.064 176.870 -0.062 0.000 1.166 55 L CA -0.920 53.879 54.840 -0.069 0.000 0.964 55 L CB -0.808 41.161 42.059 -0.150 0.000 1.294 55 L HN 0.646 nan 8.230 nan 0.000 0.449 56 P HA 0.454 nan 4.420 nan 0.000 0.264 56 P C 1.230 178.495 177.300 -0.058 0.000 1.193 56 P CA 0.927 64.001 63.100 -0.042 0.000 0.763 56 P CB 0.491 32.172 31.700 -0.033 0.000 0.810 57 G N 1.763 110.530 108.800 -0.056 0.000 2.179 57 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.220 57 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.220 57 G C 0.237 175.091 174.900 -0.076 0.000 0.990 57 G CA 0.226 45.287 45.100 -0.065 0.000 0.646 57 G HN 0.863 nan 8.290 nan 0.000 0.517 58 R N -0.625 119.830 120.500 -0.074 0.000 2.771 58 R HA 0.657 4.997 4.340 -0.001 0.000 0.274 58 R C -0.017 176.249 176.300 -0.057 0.000 0.987 58 R CA -0.959 55.097 56.100 -0.073 0.000 0.908 58 R CB 0.985 31.225 30.300 -0.100 0.000 1.213 58 R HN 0.174 nan 8.270 nan 0.000 0.468 59 R N 0.759 121.233 120.500 -0.042 0.000 2.399 59 R HA 0.142 4.481 4.340 -0.001 0.000 0.324 59 R C 0.076 176.346 176.300 -0.050 0.000 1.030 59 R CA 0.341 56.418 56.100 -0.038 0.000 0.984 59 R CB -0.071 30.216 30.300 -0.021 0.000 0.961 59 R HN 0.806 nan 8.270 nan 0.000 0.433 60 N N 5.345 124.009 118.700 -0.060 0.000 3.234 60 N HA 0.188 4.928 4.740 -0.001 0.000 0.272 60 N C 0.128 175.578 175.510 -0.099 0.000 1.254 60 N CA -0.363 52.645 53.050 -0.069 0.000 1.087 60 N CB 0.048 38.516 38.487 -0.032 0.000 1.356 60 N HN 0.437 nan 8.380 nan 0.000 0.511 61 I N 1.290 121.809 120.570 -0.085 0.000 2.505 61 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 61 I C 0.103 176.152 176.117 -0.112 0.000 1.104 61 I CA 0.033 61.274 61.300 -0.099 0.000 1.387 61 I CB 0.553 38.510 38.000 -0.071 0.000 1.404 61 I HN 0.419 nan 8.210 nan 0.000 0.528 62 I N 7.133 127.604 120.570 -0.166 0.000 2.353 62 I HA 0.244 4.414 4.170 -0.001 0.000 0.293 62 I C -0.212 175.818 176.117 -0.144 0.000 0.992 62 I CA -0.676 60.526 61.300 -0.163 0.000 1.268 62 I CB 1.483 39.322 38.000 -0.269 0.000 1.387 62 I HN 0.195 nan 8.210 nan 0.000 0.478 63 V N 5.331 125.194 119.914 -0.084 0.000 2.350 63 V HA 0.468 4.587 4.120 -0.001 0.000 0.276 63 V C 0.076 176.136 176.094 -0.056 0.000 1.028 63 V CA -0.112 62.146 62.300 -0.070 0.000 0.860 63 V CB 1.340 33.173 31.823 0.018 0.000 0.990 63 V HN 0.839 nan 8.190 nan 0.000 0.453 64 T N 4.092 118.597 114.554 -0.082 0.000 2.932 64 T HA 0.322 4.672 4.350 -0.001 0.000 0.318 64 T C 0.622 175.367 174.700 0.075 0.000 1.265 64 T CA -0.594 61.502 62.100 -0.008 0.000 1.036 64 T CB 1.797 70.662 68.868 -0.005 0.000 1.209 64 T HN 0.689 nan 8.240 nan 0.000 0.484 65 R N 2.482 123.033 120.500 0.084 0.000 2.189 65 R HA 0.008 4.348 4.340 -0.001 0.000 0.223 65 R C 0.964 177.342 176.300 0.131 0.000 1.092 65 R CA 0.734 56.898 56.100 0.105 0.000 0.989 65 R CB -0.171 30.160 30.300 0.053 0.000 0.876 65 R HN 0.583 nan 8.270 nan 0.000 0.457 75 E N 0.507 120.638 120.200 -0.115 0.000 2.250 75 E HA 0.690 5.039 4.350 -0.001 0.000 0.269 75 E C -1.055 175.461 176.600 -0.141 0.000 1.018 75 E CA -0.620 55.720 56.400 -0.100 0.000 0.873 75 E CB 1.508 31.166 29.700 -0.070 0.000 1.134 75 E HN 0.391 nan 8.360 nan 0.000 0.403 76 V N 1.191 121.019 119.914 -0.143 0.000 2.540 76 V HA 0.638 4.757 4.120 -0.001 0.000 0.302 76 V C -0.438 175.460 176.094 -0.327 0.000 1.035 76 V CA -0.698 61.461 62.300 -0.235 0.000 0.873 76 V CB 1.454 33.141 31.823 -0.226 0.000 0.992 76 V HN 0.793 nan 8.190 nan 0.000 0.428 77 A N 2.345 124.938 122.820 -0.378 0.000 2.354 77 A HA 0.832 5.151 4.320 -0.001 0.000 0.321 77 A C -0.332 176.939 177.584 -0.522 0.000 1.125 77 A CA -0.463 51.362 52.037 -0.354 0.000 0.799 77 A CB 0.968 19.888 19.000 -0.133 0.000 1.293 77 A HN 1.021 nan 8.150 nan 0.000 0.452 78 H N -0.071 118.988 119.070 -0.018 0.000 2.923 78 H HA 0.409 4.965 4.556 -0.001 0.000 0.268 78 H C 0.107 175.418 175.328 -0.028 0.000 1.148 78 H CA 0.619 56.656 56.048 -0.019 0.000 1.146 78 H CB 0.595 30.347 29.762 -0.016 0.000 1.607 78 H HN 0.748 nan 8.280 nan 0.000 0.566 79 S N -1.830 113.887 115.700 0.027 0.000 2.615 79 S HA 0.157 4.627 4.470 -0.001 0.000 0.268 79 S C 0.455 174.980 174.600 -0.125 0.000 1.146 79 S CA -0.561 57.619 58.200 -0.033 0.000 0.818 79 S CB 0.856 64.053 63.200 -0.004 0.000 1.111 79 S HN -0.135 nan 8.310 nan 0.000 0.465 80 V N 1.609 121.372 119.914 -0.252 0.000 2.287 80 V HA -0.092 4.028 4.120 -0.001 0.000 0.248 80 V C 3.367 179.222 176.094 -0.397 0.000 1.053 80 V CA 3.059 65.044 62.300 -0.525 0.000 1.027 80 V CB -1.727 29.727 31.823 -0.616 0.000 0.646 80 V HN 1.069 nan 8.190 nan 0.000 0.447 81 E N -0.251 119.866 120.200 -0.138 0.000 2.085 81 E HA -0.338 4.012 4.350 -0.001 0.000 0.194 81 E C 1.967 178.579 176.600 0.021 0.000 0.994 81 E CA 1.788 58.196 56.400 0.013 0.000 0.801 81 E CB -0.667 29.059 29.700 0.043 0.000 0.743 81 E HN 0.811 nan 8.360 nan 0.000 0.453 82 E N -0.240 119.956 120.200 -0.007 0.000 2.106 82 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 82 E C 2.336 178.937 176.600 0.002 0.000 0.984 82 E CA 1.101 57.513 56.400 0.019 0.000 0.806 82 E CB -0.090 29.636 29.700 0.043 0.000 0.750 82 E HN 0.403 nan 8.360 nan 0.000 0.458 83 V N 0.853 120.733 119.914 -0.058 0.000 2.295 83 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 83 V C 1.955 178.059 176.094 0.017 0.000 1.049 83 V CA 1.621 63.890 62.300 -0.051 0.000 1.024 83 V CB -0.477 31.325 31.823 -0.036 0.000 0.648 83 V HN 0.196 nan 8.190 nan 0.000 0.447 84 F N 0.689 120.676 119.950 0.061 0.000 2.234 84 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 84 F C 2.386 178.194 175.800 0.014 0.000 1.087 84 F CA 1.431 59.445 58.000 0.023 0.000 1.340 84 F CB -0.804 38.175 39.000 -0.036 0.000 1.031 84 F HN 0.287 nan 8.300 nan 0.000 0.500 85 E N 0.940 121.250 120.200 0.185 0.000 2.028 85 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 85 E C 2.093 178.744 176.600 0.085 0.000 0.988 85 E CA 1.496 57.962 56.400 0.110 0.000 0.799 85 E CB -0.728 29.018 29.700 0.077 0.000 0.755 85 E HN 0.404 nan 8.360 nan 0.000 0.447 86 L N 0.048 121.313 121.223 0.069 0.000 2.081 86 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 86 L C 1.128 178.033 176.870 0.059 0.000 1.080 86 L CA 0.806 55.674 54.840 0.047 0.000 0.754 86 L CB -0.343 41.730 42.059 0.024 0.000 0.893 86 L HN 0.262 nan 8.230 nan 0.000 0.433 91 E N 1.375 121.638 120.200 0.106 0.000 2.318 91 E HA 0.023 4.372 4.350 -0.001 0.000 0.193 91 E C 0.462 177.088 176.600 0.043 0.000 0.998 91 E CA 1.376 57.828 56.400 0.086 0.000 0.859 91 E CB 0.742 30.510 29.700 0.114 0.000 0.812 91 E HN 0.363 nan 8.360 nan 0.000 0.492 92 E N -0.834 119.392 120.200 0.043 0.000 2.381 92 E HA 0.479 4.829 4.350 -0.001 0.000 0.286 92 E C -1.179 175.323 176.600 -0.163 0.000 0.960 92 E CA -0.504 55.796 56.400 -0.167 0.000 0.793 92 E CB 1.463 30.902 29.700 -0.435 0.000 1.225 92 E HN 0.424 nan 8.360 nan 0.000 0.420 93 I N -0.281 120.154 120.570 -0.225 0.000 2.846 93 I HA 0.659 4.828 4.170 -0.001 0.000 0.307 93 I C -1.325 174.584 176.117 -0.346 0.000 1.053 93 I CA -1.065 60.151 61.300 -0.141 0.000 1.050 93 I CB 1.640 39.636 38.000 -0.008 0.000 1.239 93 I HN 0.358 nan 8.210 nan 0.000 0.439 94 F N 4.913 124.867 119.950 0.007 0.000 2.434 94 F HA 0.468 4.995 4.527 -0.000 0.000 0.355 94 F C -0.054 175.788 175.800 0.070 0.000 1.115 94 F CA -0.780 57.254 58.000 0.057 0.000 1.010 94 F CB 1.526 40.528 39.000 0.004 0.000 1.234 94 F HN 0.211 nan 8.300 nan 0.000 0.439 95 I N 4.493 125.203 120.570 0.232 0.000 2.494 95 I HA -0.090 4.080 4.170 -0.001 0.000 0.289 95 I C 0.668 176.926 176.117 0.234 0.000 1.106 95 I CA 0.321 61.661 61.300 0.066 0.000 1.369 95 I CB -0.397 37.597 38.000 -0.010 0.000 1.410 95 I HN 0.588 nan 8.210 nan 0.000 0.523 96 F N 5.161 125.074 119.950 -0.062 0.000 2.727 96 F HA 0.427 4.953 4.527 -0.001 0.000 0.302 96 F C 1.224 176.950 175.800 -0.125 0.000 1.097 96 F CA 0.348 58.349 58.000 0.000 0.000 1.330 96 F CB 0.221 39.221 39.000 -0.000 0.000 1.084 96 F HN 0.690 nan 8.300 nan 0.000 0.578 97 G N -0.307 108.193 108.800 -0.498 0.000 2.409 97 G HA2 0.400 4.359 3.960 -0.001 0.000 0.421 97 G HA3 0.400 4.359 3.960 -0.001 0.000 0.421 97 G C -0.155 174.446 174.900 -0.498 0.000 1.259 97 G CA -0.335 44.190 45.100 -0.958 0.000 1.011 97 G HN 1.165 nan 8.290 nan 0.000 0.497 98 G N -1.953 106.646 108.800 -0.335 0.000 3.439 98 G HA2 0.474 4.434 3.960 -0.001 0.000 0.686 98 G HA3 0.474 4.434 3.960 -0.001 0.000 0.686 98 G C 1.141 175.943 174.900 -0.164 0.000 1.075 98 G CA 0.753 45.749 45.100 -0.173 0.000 0.926 98 G HN 2.481 nan 8.290 nan 0.000 0.485 99 A N 2.045 124.903 122.820 0.063 0.000 1.915 99 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 99 A C 2.321 179.977 177.584 0.120 0.000 1.198 99 A CA 2.621 54.780 52.037 0.204 0.000 0.647 99 A CB -0.410 18.697 19.000 0.178 0.000 0.825 99 A HN 0.945 nan 8.150 nan 0.000 0.456 100 Q N -0.960 118.870 119.800 0.051 0.000 2.119 100 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 100 Q C 1.998 178.024 176.000 0.045 0.000 0.972 100 Q CA 1.223 57.054 55.803 0.047 0.000 0.847 100 Q CB -0.232 28.525 28.738 0.032 0.000 0.903 100 Q HN 0.648 nan 8.270 nan 0.000 0.433 101 I N -0.208 120.352 120.570 -0.017 0.000 2.286 101 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 101 I C 1.862 178.021 176.117 0.070 0.000 1.115 101 I CA 1.527 62.836 61.300 0.015 0.000 1.392 101 I CB -1.229 36.703 38.000 -0.113 0.000 1.065 101 I HN 0.207 nan 8.210 nan 0.000 0.418 102 Y N 1.475 121.773 120.300 -0.004 0.000 2.181 102 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 102 Y C 2.524 178.487 175.900 0.106 0.000 1.146 102 Y CA 1.169 59.157 58.100 -0.185 0.000 1.164 102 Y CB -0.892 37.395 38.460 -0.287 0.000 0.982 102 Y HN 0.231 nan 8.280 nan 0.000 0.515 103 D N -0.123 120.418 120.400 0.236 0.000 2.144 103 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 103 D C 2.311 178.721 176.300 0.184 0.000 0.984 103 D CA 1.041 55.151 54.000 0.184 0.000 0.834 103 D CB -0.373 40.489 40.800 0.103 0.000 0.955 103 D HN 0.301 nan 8.370 nan 0.000 0.465 104 L N -0.630 120.683 121.223 0.150 0.000 2.083 104 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 104 L C 1.843 178.733 176.870 0.033 0.000 1.083 104 L CA 0.929 55.780 54.840 0.017 0.000 0.752 104 L CB -0.235 41.745 42.059 -0.132 0.000 0.899 104 L HN -0.016 nan 8.230 nan 0.000 0.433 105 F N -1.823 118.347 119.950 0.368 0.000 2.727 105 F HA 0.024 4.550 4.527 -0.001 0.000 0.302 105 F C 1.767 177.945 175.800 0.629 0.000 1.097 105 F CA -0.237 58.115 58.000 0.587 0.000 1.330 105 F CB 0.086 39.434 39.000 0.580 0.000 1.084 105 F HN -0.090 nan 8.300 nan 0.000 0.578 106 L N 1.918 123.523 121.223 0.636 0.000 2.051 106 L HA -0.141 4.199 4.340 -0.001 0.000 0.214 106 L C -0.673 176.283 176.870 0.143 0.000 1.076 106 L CA 2.271 57.359 54.840 0.413 0.000 0.758 106 L CB -1.640 40.587 42.059 0.280 0.000 0.890 106 L HN -0.059 nan 8.230 nan 0.000 0.433 107 P HA -0.097 nan 4.420 nan 0.000 0.230 107 P C 0.234 177.287 177.300 -0.411 0.000 1.158 107 P CA 1.322 64.192 63.100 -0.384 0.000 0.769 107 P CB -0.043 31.211 31.700 -0.743 0.000 0.807 108 Y N -2.995 117.456 120.300 0.252 0.000 2.500 108 Y HA 0.226 4.775 4.550 -0.001 0.000 0.246 108 Y C 0.988 177.023 175.900 0.224 0.000 1.146 108 Y CA -0.669 57.583 58.100 0.254 0.000 1.230 108 Y CB -0.179 38.552 38.460 0.451 0.000 1.214 108 Y HN -0.292 nan 8.280 nan 0.000 0.526 109 V N 2.351 122.428 119.914 0.271 0.000 2.655 109 V HA 0.013 4.133 4.120 -0.001 0.000 0.300 109 V C 0.336 176.566 176.094 0.225 0.000 1.044 109 V CA 0.847 63.218 62.300 0.119 0.000 1.095 109 V CB 0.999 32.561 31.823 -0.435 0.000 0.952 109 V HN 0.354 nan 8.190 nan 0.000 0.485 110 D N 4.474 125.011 120.400 0.228 0.000 2.473 110 D HA 0.206 4.846 4.640 -0.001 0.000 0.230 110 D C 0.281 176.817 176.300 0.393 0.000 1.097 110 D CA 0.285 54.432 54.000 0.246 0.000 0.861 110 D CB 0.882 41.765 40.800 0.138 0.000 1.114 110 D HN 0.499 nan 8.370 nan 0.000 0.500 111 K N 0.762 121.352 120.400 0.317 0.000 2.525 111 K HA 0.463 4.783 4.320 -0.001 0.000 0.254 111 K C -1.668 175.001 176.600 0.115 0.000 0.934 111 K CA -0.480 55.965 56.287 0.263 0.000 0.802 111 K CB 2.137 34.751 32.500 0.190 0.000 1.295 111 K HN -0.167 nan 8.250 nan 0.000 0.433 112 L N 4.401 125.620 121.223 -0.005 0.000 2.325 112 L HA 0.449 4.789 4.340 -0.001 0.000 0.281 112 L C -1.237 175.712 176.870 0.132 0.000 1.004 112 L CA -0.946 53.909 54.840 0.026 0.000 0.823 112 L CB 1.008 42.905 42.059 -0.271 0.000 1.236 112 L HN 0.577 nan 8.230 nan 0.000 0.415 113 Y N 4.486 124.967 120.300 0.302 0.000 2.593 113 Y HA 0.505 5.054 4.550 -0.001 0.000 0.331 113 Y C 0.049 176.126 175.900 0.294 0.000 0.986 113 Y CA -0.466 57.851 58.100 0.362 0.000 1.262 113 Y CB 0.758 39.472 38.460 0.424 0.000 1.098 113 Y HN 0.366 nan 8.280 nan 0.000 0.506 114 I N 3.079 123.886 120.570 0.395 0.000 2.382 114 I HA 0.284 4.453 4.170 -0.001 0.000 0.286 114 I C -0.323 175.978 176.117 0.306 0.000 1.002 114 I CA -0.600 60.835 61.300 0.225 0.000 1.135 114 I CB 1.803 39.874 38.000 0.119 0.000 1.288 114 I HN 0.404 nan 8.210 nan 0.000 0.448 115 T N 6.296 120.987 114.554 0.229 0.000 2.743 115 T HA 0.271 4.621 4.350 -0.001 0.000 0.293 115 T C -0.043 174.716 174.700 0.098 0.000 0.945 115 T CA -0.567 61.646 62.100 0.189 0.000 1.030 115 T CB 0.443 69.411 68.868 0.167 0.000 0.912 115 T HN 0.393 nan 8.240 nan 0.000 0.483 116 K N 3.844 124.354 120.400 0.184 0.000 2.281 116 K HA 0.424 4.743 4.320 -0.001 0.000 0.272 116 K C -0.367 176.343 176.600 0.184 0.000 1.048 116 K CA -0.418 55.964 56.287 0.158 0.000 0.898 116 K CB 1.181 33.811 32.500 0.216 0.000 1.128 116 K HN 0.550 nan 8.250 nan 0.000 0.460 117 I N 3.354 123.940 120.570 0.025 0.000 2.325 117 I HA 0.084 4.254 4.170 -0.001 0.000 0.291 117 I C 0.549 176.809 176.117 0.240 0.000 1.019 117 I CA -0.518 60.795 61.300 0.021 0.000 1.302 117 I CB 0.541 38.301 38.000 -0.400 0.000 1.401 117 I HN 0.514 nan 8.210 nan 0.000 0.485 118 H N 5.907 125.047 119.070 0.116 0.000 2.970 118 H HA 0.175 4.730 4.556 -0.001 0.000 0.226 118 H C -0.596 174.806 175.328 0.124 0.000 1.909 118 H CA -0.127 55.986 56.048 0.108 0.000 1.388 118 H CB -0.266 29.580 29.762 0.141 0.000 1.773 118 H HN 0.541 nan 8.280 nan 0.000 0.559 119 H N 0.150 119.223 119.070 0.005 0.000 3.024 119 H HA 0.426 4.981 4.556 -0.001 0.000 0.324 119 H C -1.679 173.487 175.328 -0.271 0.000 1.347 119 H CA -0.546 55.375 56.048 -0.211 0.000 1.182 119 H CB 1.219 30.675 29.762 -0.509 0.000 1.889 119 H HN 0.346 nan 8.280 nan 0.000 0.528 120 A N 3.627 125.910 122.820 -0.895 0.000 2.277 120 A HA 0.552 4.872 4.320 -0.001 0.000 0.318 120 A C -1.290 176.042 177.584 -0.420 0.000 1.339 120 A CA -0.396 51.378 52.037 -0.439 0.000 0.875 120 A CB -0.547 18.272 19.000 -0.301 0.000 1.158 120 A HN 0.376 nan 8.150 nan 0.000 0.514 121 F N 0.222 120.205 119.950 0.054 0.000 2.410 121 F HA 0.512 5.038 4.527 -0.001 0.000 0.324 121 F C 0.904 176.745 175.800 0.068 0.000 1.093 121 F CA -0.537 57.538 58.000 0.124 0.000 1.028 121 F CB 0.893 40.005 39.000 0.187 0.000 1.309 121 F HN 0.586 nan 8.300 nan 0.000 0.499 122 E N 0.195 120.565 120.200 0.282 0.000 2.194 122 E HA 0.521 4.871 4.350 -0.001 0.000 0.284 122 E C -0.387 176.269 176.600 0.093 0.000 1.035 122 E CA -0.109 56.383 56.400 0.153 0.000 0.836 122 E CB 0.597 30.368 29.700 0.119 0.000 1.070 122 E HN 0.700 nan 8.360 nan 0.000 0.401 123 G N 2.835 111.655 108.800 0.033 0.000 2.672 123 G HA2 0.383 4.343 3.960 -0.001 0.000 0.292 123 G HA3 0.383 4.343 3.960 -0.001 0.000 0.292 123 G C -0.730 174.100 174.900 -0.117 0.000 1.375 123 G CA -0.522 44.506 45.100 -0.121 0.000 0.890 123 G HN 0.597 nan 8.290 nan 0.000 0.476 124 D N -1.840 118.460 120.400 -0.166 0.000 2.520 124 D HA 0.221 4.861 4.640 -0.001 0.000 0.223 124 D C 0.556 176.865 176.300 0.015 0.000 1.186 124 D CA 0.035 54.036 54.000 0.002 0.000 0.821 124 D CB 1.084 41.897 40.800 0.021 0.000 1.072 124 D HN 0.440 nan 8.370 nan 0.000 0.518 125 T N -0.713 113.682 114.554 -0.265 0.000 2.909 125 T HA 0.632 4.981 4.350 -0.001 0.000 0.299 125 T C -1.986 172.505 174.700 -0.347 0.000 1.073 125 T CA -0.585 61.462 62.100 -0.089 0.000 0.999 125 T CB 0.830 69.683 68.868 -0.025 0.000 1.098 125 T HN -0.078 nan 8.240 nan 0.000 0.477 126 F N 2.411 122.422 119.950 0.102 0.000 2.576 126 F HA 0.586 5.112 4.527 -0.001 0.000 0.313 126 F C -0.498 175.412 175.800 0.182 0.000 1.078 126 F CA -1.347 56.733 58.000 0.135 0.000 0.921 126 F CB 1.383 40.438 39.000 0.092 0.000 1.232 126 F HN 0.537 nan 8.300 nan 0.000 0.459 127 F N 5.202 125.275 119.950 0.206 0.000 2.502 127 F HA 0.416 4.942 4.527 -0.000 0.000 0.371 127 F C -2.171 173.685 175.800 0.093 0.000 1.083 127 F CA -2.886 55.160 58.000 0.077 0.000 1.174 127 F CB 0.197 39.174 39.000 -0.037 0.000 1.096 127 F HN 0.182 nan 8.300 nan 0.000 0.545 128 P HA -0.056 nan 4.420 nan 0.000 0.266 128 P C -0.556 176.525 177.300 -0.366 0.000 1.193 128 P CA 0.110 63.030 63.100 -0.299 0.000 0.770 128 P CB 0.420 31.966 31.700 -0.257 0.000 0.836 129 E N 2.172 122.275 120.200 -0.161 0.000 2.467 129 E HA 0.055 4.404 4.350 -0.001 0.000 0.264 129 E C 0.050 176.576 176.600 -0.123 0.000 1.020 129 E CA 0.911 57.247 56.400 -0.107 0.000 0.945 129 E CB 0.188 29.852 29.700 -0.060 0.000 0.942 129 E HN 0.421 nan 8.360 nan 0.000 0.449 130 M N 1.473 121.027 119.600 -0.076 0.000 2.433 130 M HA 0.115 4.595 4.480 -0.001 0.000 0.290 130 M C -0.752 175.555 176.300 0.011 0.000 1.173 130 M CA -0.952 54.325 55.300 -0.037 0.000 0.905 130 M CB 2.232 34.781 32.600 -0.084 0.000 1.692 130 M HN 0.195 nan 8.290 nan 0.000 0.462 131 D N 3.263 123.706 120.400 0.072 0.000 2.359 131 D HA 0.147 4.787 4.640 -0.001 0.000 0.250 131 D C 0.601 177.013 176.300 0.186 0.000 1.264 131 D CA 0.051 54.105 54.000 0.091 0.000 0.911 131 D CB 0.772 41.618 40.800 0.076 0.000 1.056 131 D HN 0.446 nan 8.370 nan 0.000 0.499 132 M N 2.229 121.901 119.600 0.121 0.000 2.619 132 M HA -0.056 4.423 4.480 -0.001 0.000 0.251 132 M C 1.858 178.281 176.300 0.205 0.000 1.106 132 M CA 0.543 55.944 55.300 0.167 0.000 1.086 132 M CB -1.107 31.480 32.600 -0.021 0.000 1.465 132 M HN 0.447 nan 8.290 nan 0.000 0.506 133 T N -2.672 111.957 114.554 0.125 0.000 3.007 133 T HA -0.068 4.282 4.350 -0.001 0.000 0.270 133 T C 1.474 176.200 174.700 0.044 0.000 1.107 133 T CA 1.521 63.667 62.100 0.077 0.000 1.118 133 T CB -1.215 67.677 68.868 0.039 0.000 0.889 133 T HN 0.538 nan 8.240 nan 0.000 0.506 134 N N -0.320 118.397 118.700 0.028 0.000 2.398 134 N HA 0.315 5.054 4.740 -0.001 0.000 0.188 134 N C -0.014 175.243 175.510 -0.421 0.000 1.122 134 N CA -0.228 52.701 53.050 -0.203 0.000 0.866 134 N CB -0.455 37.860 38.487 -0.288 0.000 0.970 134 N HN 0.700 nan 8.380 nan 0.000 0.462 135 W N -0.352 120.957 121.300 0.015 0.000 2.761 135 W HA 0.532 5.191 4.660 -0.000 0.000 0.340 135 W C 0.116 176.719 176.519 0.140 0.000 1.072 135 W CA -0.864 56.519 57.345 0.063 0.000 1.215 135 W CB 1.771 31.232 29.460 0.002 0.000 1.420 135 W HN -0.120 nan 8.180 nan 0.000 0.519 136 K N 2.333 122.993 120.400 0.434 0.000 2.426 136 K HA 0.252 4.572 4.320 -0.001 0.000 0.254 136 K C -0.765 176.016 176.600 0.301 0.000 0.936 136 K CA -0.578 55.889 56.287 0.299 0.000 0.801 136 K CB 1.706 34.299 32.500 0.156 0.000 1.139 136 K HN 0.639 nan 8.250 nan 0.000 0.424 137 E N 3.431 123.744 120.200 0.188 0.000 2.299 137 E HA 0.031 4.381 4.350 -0.001 0.000 0.272 137 E C 0.603 177.195 176.600 -0.012 0.000 1.043 137 E CA -0.264 56.087 56.400 -0.081 0.000 0.895 137 E CB 0.797 30.419 29.700 -0.131 0.000 1.011 137 E HN 0.522 nan 8.360 nan 0.000 0.432 138 V N 2.887 122.794 119.914 -0.010 0.000 3.621 138 V HA 0.393 4.513 4.120 -0.001 0.000 0.263 138 V C -0.058 176.127 176.094 0.152 0.000 1.272 138 V CA -0.135 62.205 62.300 0.067 0.000 1.080 138 V CB -0.147 31.723 31.823 0.078 0.000 0.816 138 V HN 0.506 nan 8.190 nan 0.000 0.451 139 F N -0.383 119.512 119.950 -0.091 0.000 2.650 139 F HA 0.781 5.308 4.527 -0.001 0.000 0.310 139 F C -1.386 174.355 175.800 -0.099 0.000 1.112 139 F CA -0.826 57.139 58.000 -0.059 0.000 0.986 139 F CB 2.102 41.094 39.000 -0.014 0.000 1.285 139 F HN -0.110 nan 8.300 nan 0.000 0.440 140 V N 4.742 124.106 119.914 -0.917 0.000 2.971 140 V HA 0.706 4.826 4.120 -0.001 0.000 0.309 140 V C -1.813 173.724 176.094 -0.930 0.000 1.130 140 V CA -0.160 61.695 62.300 -0.742 0.000 0.964 140 V CB 2.117 33.673 31.823 -0.444 0.000 1.029 140 V HN 0.913 nan 8.190 nan 0.000 0.427 141 E N 3.956 123.844 120.200 -0.521 0.000 2.347 141 E HA 0.334 4.683 4.350 -0.001 0.000 0.285 141 E C -1.499 174.908 176.600 -0.321 0.000 0.925 141 E CA -0.759 55.448 56.400 -0.322 0.000 0.779 141 E CB 1.925 31.570 29.700 -0.092 0.000 1.233 141 E HN 0.728 nan 8.360 nan 0.000 0.414 142 K N 2.544 122.686 120.400 -0.431 0.000 2.379 142 K HA 0.293 4.612 4.320 -0.001 0.000 0.284 142 K C 0.205 176.342 176.600 -0.771 0.000 1.044 142 K CA 0.141 55.880 56.287 -0.913 0.000 0.974 142 K CB 0.631 32.654 32.500 -0.795 0.000 0.962 142 K HN 0.597 nan 8.250 nan 0.000 0.474 143 G N 2.902 110.977 108.800 -1.208 0.000 2.636 143 G HA2 0.136 4.095 3.960 -0.001 0.000 0.246 143 G HA3 0.136 4.095 3.960 -0.001 0.000 0.246 143 G C -0.785 173.588 174.900 -0.879 0.000 1.216 143 G CA -0.691 43.635 45.100 -1.290 0.000 0.854 143 G HN 0.608 nan 8.290 nan 0.000 0.572 144 L N 0.679 121.639 121.223 -0.437 0.000 2.369 144 L HA 0.430 4.769 4.340 -0.001 0.000 0.279 144 L C 0.349 177.178 176.870 -0.069 0.000 1.108 144 L CA 0.127 54.864 54.840 -0.172 0.000 0.852 144 L CB 0.591 42.652 42.059 0.003 0.000 1.169 144 L HN 0.314 nan 8.230 nan 0.000 0.452 145 T N 5.380 119.873 114.554 -0.103 0.000 2.758 145 T HA 0.646 4.996 4.350 -0.001 0.000 0.285 145 T C -0.750 173.943 174.700 -0.013 0.000 0.981 145 T CA -0.316 61.780 62.100 -0.007 0.000 0.965 145 T CB 0.887 69.719 68.868 -0.059 0.000 0.927 145 T HN 0.854 nan 8.240 nan 0.000 0.448 146 D N 1.649 122.053 120.400 0.008 0.000 3.145 146 D HA 0.198 4.837 4.640 -0.001 0.000 0.345 146 D C 0.693 176.983 176.300 -0.016 0.000 1.391 146 D CA -0.642 53.354 54.000 -0.008 0.000 0.930 146 D CB 0.156 40.956 40.800 0.001 0.000 1.451 146 D HN 0.201 nan 8.370 nan 0.000 0.555 147 E N 0.088 120.279 120.200 -0.015 0.000 2.070 147 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 147 E C 1.446 178.036 176.600 -0.017 0.000 1.004 147 E CA 1.885 58.272 56.400 -0.021 0.000 0.805 147 E CB -0.163 29.529 29.700 -0.013 0.000 0.744 147 E HN 0.420 nan 8.360 nan 0.000 0.451 148 K N 0.000 120.402 120.400 0.002 0.000 2.418 148 K HA 0.112 4.432 4.320 -0.001 0.000 0.195 148 K C -0.033 176.582 176.600 0.026 0.000 1.035 148 K CA 0.336 56.632 56.287 0.014 0.000 1.003 148 K CB 0.306 32.822 32.500 0.026 0.000 0.793 148 K HN 0.051 nan 8.250 nan 0.000 0.494 149 N N 1.147 119.865 118.700 0.031 0.000 2.790 149 N HA 0.127 4.866 4.740 -0.001 0.000 0.256 149 N C -2.583 172.938 175.510 0.019 0.000 1.409 149 N CA -1.089 51.997 53.050 0.060 0.000 0.799 149 N CB 1.682 40.262 38.487 0.155 0.000 1.170 149 N HN -0.133 nan 8.380 nan 0.000 0.507 150 P HA -0.073 nan 4.420 nan 0.000 0.217 150 P C -0.105 177.010 177.300 -0.309 0.000 1.150 150 P CA 1.224 64.147 63.100 -0.296 0.000 0.832 150 P CB 0.109 31.470 31.700 -0.566 0.000 0.787 151 Y N -0.843 119.480 120.300 0.038 0.000 2.300 151 Y HA 0.244 4.794 4.550 0.001 0.000 0.328 151 Y C 1.306 177.287 175.900 0.135 0.000 1.270 151 Y CA -0.186 57.942 58.100 0.047 0.000 1.352 151 Y CB -0.400 38.084 38.460 0.039 0.000 1.286 151 Y HN -0.339 nan 8.280 nan 0.000 0.536 152 T N 3.172 117.889 114.554 0.271 0.000 2.817 152 T HA 0.458 4.808 4.350 -0.001 0.000 0.293 152 T C -1.185 173.574 174.700 0.097 0.000 0.964 152 T CA -0.365 61.793 62.100 0.098 0.000 1.085 152 T CB -0.230 68.662 68.868 0.041 0.000 0.921 152 T HN 0.550 nan 8.240 nan 0.000 0.502 153 Y N 0.364 120.447 120.300 -0.363 0.000 2.624 153 Y HA 0.693 5.242 4.550 -0.001 0.000 0.334 153 Y C -2.244 173.297 175.900 -0.599 0.000 1.155 153 Y CA -1.795 56.085 58.100 -0.368 0.000 1.046 153 Y CB 1.187 39.441 38.460 -0.343 0.000 1.316 153 Y HN 0.472 nan 8.280 nan 0.000 0.457 154 Y N 0.957 120.997 120.300 -0.433 0.000 2.421 154 Y HA 0.465 5.014 4.550 -0.001 0.000 0.339 154 Y C -1.264 174.351 175.900 -0.475 0.000 0.996 154 Y CA -1.543 56.233 58.100 -0.541 0.000 1.046 154 Y CB 1.648 39.910 38.460 -0.329 0.000 1.226 154 Y HN 0.619 nan 8.280 nan 0.000 0.445 155 Y N 3.318 123.482 120.300 -0.226 0.000 2.359 155 Y HA 0.315 4.865 4.550 -0.001 0.000 0.334 155 Y C 0.377 176.120 175.900 -0.263 0.000 1.058 155 Y CA -0.008 57.968 58.100 -0.207 0.000 1.244 155 Y CB 0.489 38.703 38.460 -0.409 0.000 1.187 155 Y HN 0.474 nan 8.280 nan 0.000 0.510 156 H N 2.222 121.417 119.070 0.208 0.000 2.538 156 H HA 0.536 5.091 4.556 -0.001 0.000 0.353 156 H C -1.139 174.220 175.328 0.053 0.000 1.109 156 H CA -0.824 55.249 56.048 0.040 0.000 1.192 156 H CB 2.235 32.010 29.762 0.021 0.000 1.555 156 H HN 0.367 nan 8.280 nan 0.000 0.518 157 V N 4.092 123.992 119.914 -0.023 0.000 2.540 157 V HA 0.298 4.418 4.120 -0.001 0.000 0.302 157 V C -0.990 174.946 176.094 -0.263 0.000 1.035 157 V CA -0.743 61.497 62.300 -0.099 0.000 0.873 157 V CB 1.226 33.014 31.823 -0.058 0.000 0.992 157 V HN 0.609 nan 8.190 nan 0.000 0.428 158 Y N 1.988 122.289 120.300 0.001 0.000 2.524 158 Y HA 0.703 5.252 4.550 -0.001 0.000 0.344 158 Y C 0.243 176.284 175.900 0.236 0.000 1.012 158 Y CA -0.773 57.405 58.100 0.130 0.000 1.068 158 Y CB 2.197 40.719 38.460 0.103 0.000 1.249 158 Y HN 0.578 nan 8.280 nan 0.000 0.468 159 E N 0.963 121.463 120.200 0.500 0.000 2.392 159 E HA 0.363 4.712 4.350 -0.001 0.000 0.269 159 E C -1.177 175.585 176.600 0.270 0.000 0.924 159 E CA -1.446 55.203 56.400 0.415 0.000 0.784 159 E CB 1.440 31.250 29.700 0.184 0.000 1.292 159 E HN 0.283 nan 8.360 nan 0.000 0.447 160 K N 1.599 121.946 120.400 -0.089 0.000 2.511 160 K HA 0.022 4.341 4.320 -0.001 0.000 0.280 160 K C 0.060 176.546 176.600 -0.190 0.000 1.008 160 K CA 0.298 56.324 56.287 -0.434 0.000 1.050 160 K CB -0.045 32.229 32.500 -0.377 0.000 0.889 160 K HN 0.650 nan 8.250 nan 0.000 0.484 161 Q N 1.682 121.354 119.800 -0.214 0.000 2.337 161 Q HA 0.337 4.677 4.340 -0.001 0.000 0.270 161 Q C 0.541 176.473 176.000 -0.112 0.000 1.002 161 Q CA 0.086 55.829 55.803 -0.100 0.000 0.888 161 Q CB -0.368 28.323 28.738 -0.078 0.000 1.222 161 Q HN 0.673 nan 8.270 nan 0.000 0.400 162 Q N 1.425 121.187 119.800 -0.064 0.000 2.293 162 Q HA 0.616 4.955 4.340 -0.001 0.000 0.251 162 Q C -0.015 175.953 176.000 -0.053 0.000 0.930 162 Q CA -0.457 55.311 55.803 -0.058 0.000 0.893 162 Q CB 0.444 29.162 28.738 -0.034 0.000 1.215 162 Q HN 0.802 nan 8.270 nan 0.000 0.425 163 L N 1.619 122.809 121.223 -0.055 0.000 2.360 163 L HA 0.356 4.696 4.340 -0.001 0.000 0.276 163 L C -0.235 176.616 176.870 -0.032 0.000 1.121 163 L CA -0.761 54.051 54.840 -0.047 0.000 0.845 163 L CB 1.277 43.307 42.059 -0.050 0.000 1.143 163 L HN 0.529 nan 8.230 nan 0.000 0.452 164 V N 4.608 124.507 119.914 -0.026 0.000 2.334 164 V HA 0.232 4.352 4.120 -0.001 0.000 0.267 164 V C -1.578 174.506 176.094 -0.017 0.000 1.040 164 V CA -1.462 60.827 62.300 -0.018 0.000 0.866 164 V CB 0.410 32.225 31.823 -0.013 0.000 1.019 164 V HN 0.685 nan 8.190 nan 0.000 0.468 165 P HA 0.435 nan 4.420 nan 0.000 0.268 165 P C 0.275 177.568 177.300 -0.012 0.000 1.208 165 P CA -0.002 63.089 63.100 -0.015 0.000 0.777 165 P CB 0.401 32.093 31.700 -0.013 0.000 0.875 166 R N 0.000 120.493 120.500 -0.012 0.000 2.786 166 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 166 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 166 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535