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 2wgr_1_A DATA FIRST_RESID 7 DATA SEQUENCE SWNSIYEFTV KDINGVDVSL EKYRGHVCLI VNVACKSGAT DKNYRQLQEM DATA SEQUENCE HTRLVGKGLR ILAFPCNQFG GQEPWAEAEI KKFVTEKYGV QFDMFSKIKV DATA SEQUENCE NGSDADDLYK FLKSRQHGTL TNNIKWNFSK FLVDRQGQPV KRYSPTTAPY DATA SEQUENCE DIEGDIMELL EKK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.674 174.600 0.122 0.000 1.055 7 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 7 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 8 W N 3.308 124.624 121.300 0.027 0.000 2.316 8 W HA 0.661 5.345 4.660 0.040 0.000 0.311 8 W C 0.845 177.404 176.519 0.066 0.000 1.217 8 W CA -0.953 56.380 57.345 -0.021 0.000 1.199 8 W CB 0.314 29.859 29.460 0.141 0.000 1.202 8 W HN 0.294 nan 8.180 nan 0.000 0.528 9 N N 0.629 119.403 118.700 0.123 0.000 2.325 9 N HA -0.028 4.740 4.740 0.047 0.000 0.220 9 N C -0.068 175.528 175.510 0.143 0.000 1.176 9 N CA 0.361 53.519 53.050 0.179 0.000 0.861 9 N CB 1.034 39.582 38.487 0.103 0.000 1.230 9 N HN 0.337 nan 8.380 nan 0.000 0.479 10 S N -0.308 115.291 115.700 -0.167 0.000 2.596 10 S HA 0.343 4.841 4.470 0.047 0.000 0.270 10 S C 0.792 175.184 174.600 -0.347 0.000 1.155 10 S CA -0.812 57.298 58.200 -0.151 0.000 0.827 10 S CB 0.774 63.880 63.200 -0.156 0.000 1.130 10 S HN 0.122 nan 8.310 nan 0.000 0.467 11 I N -1.048 119.376 120.570 -0.243 0.000 2.756 11 I HA 0.052 4.251 4.170 0.047 0.000 0.262 11 I C 1.260 177.417 176.117 0.066 0.000 1.225 11 I CA 0.874 62.118 61.300 -0.094 0.000 1.472 11 I CB -0.529 37.410 38.000 -0.103 0.000 1.094 11 I HN 0.638 nan 8.210 nan 0.000 0.454 12 Y N 2.168 122.506 120.300 0.063 0.000 2.497 12 Y HA -0.023 4.553 4.550 0.044 0.000 0.292 12 Y C 2.191 178.066 175.900 -0.041 0.000 1.137 12 Y CA 0.494 58.623 58.100 0.049 0.000 1.285 12 Y CB -0.944 37.537 38.460 0.035 0.000 0.991 12 Y HN 0.411 nan 8.280 nan 0.000 0.556 13 E N -0.862 119.298 120.200 -0.066 0.000 2.481 13 E HA 0.010 4.388 4.350 0.047 0.000 0.195 13 E C -0.463 175.809 176.600 -0.546 0.000 1.047 13 E CA 0.107 56.299 56.400 -0.346 0.000 0.867 13 E CB -0.028 29.316 29.700 -0.594 0.000 0.858 13 E HN 0.220 nan 8.360 nan 0.000 0.513 14 F N 0.361 120.201 119.950 -0.184 0.000 2.425 14 F HA 0.310 4.857 4.527 0.033 0.000 0.331 14 F C 0.522 176.293 175.800 -0.049 0.000 1.085 14 F CA -0.626 57.260 58.000 -0.191 0.000 1.028 14 F CB 1.811 40.626 39.000 -0.308 0.000 1.177 14 F HN -0.378 nan 8.300 nan 0.000 0.487 15 T N 2.683 117.325 114.554 0.145 0.000 2.824 15 T HA 0.652 5.030 4.350 0.047 0.000 0.282 15 T C -0.880 173.928 174.700 0.180 0.000 0.993 15 T CA -0.663 61.528 62.100 0.153 0.000 0.967 15 T CB 1.419 70.346 68.868 0.098 0.000 0.960 15 T HN 0.496 nan 8.240 nan 0.000 0.441 16 V N 0.580 120.641 119.914 0.245 0.000 2.962 16 V HA 0.678 4.827 4.120 0.047 0.000 0.313 16 V C -0.644 175.664 176.094 0.357 0.000 1.099 16 V CA -1.407 61.072 62.300 0.299 0.000 0.971 16 V CB 1.840 33.888 31.823 0.375 0.000 1.028 16 V HN 0.689 nan 8.190 nan 0.000 0.430 17 K N 2.305 122.897 120.400 0.321 0.000 2.276 17 K HA 0.332 4.680 4.320 0.047 0.000 0.283 17 K C -0.247 176.557 176.600 0.341 0.000 1.044 17 K CA -0.363 56.084 56.287 0.267 0.000 0.944 17 K CB 0.747 33.351 32.500 0.174 0.000 1.012 17 K HN 1.028 nan 8.250 nan 0.000 0.472 18 D N 1.781 122.279 120.400 0.163 0.000 2.393 18 D HA -0.074 4.594 4.640 0.047 0.000 0.246 18 D C 0.875 177.135 176.300 -0.066 0.000 1.275 18 D CA -0.229 53.693 54.000 -0.130 0.000 0.979 18 D CB 0.536 41.147 40.800 -0.315 0.000 1.101 18 D HN 0.491 nan 8.370 nan 0.000 0.505 19 I N -0.462 120.014 120.570 -0.156 0.000 2.916 19 I HA -0.151 4.048 4.170 0.047 0.000 0.267 19 I C 0.802 176.902 176.117 -0.028 0.000 1.263 19 I CA 0.503 61.772 61.300 -0.052 0.000 1.471 19 I CB -0.179 37.782 38.000 -0.065 0.000 1.089 19 I HN 0.240 nan 8.210 nan 0.000 0.468 20 N N 1.022 119.694 118.700 -0.047 0.000 2.336 20 N HA 0.102 4.870 4.740 0.047 0.000 0.189 20 N C 1.264 176.773 175.510 -0.002 0.000 1.113 20 N CA 0.926 53.960 53.050 -0.026 0.000 0.858 20 N CB 0.731 39.194 38.487 -0.040 0.000 0.970 20 N HN 0.457 nan 8.380 nan 0.000 0.471 21 G N 0.331 109.140 108.800 0.015 0.000 2.143 21 G HA2 -0.260 3.729 3.960 0.047 0.000 0.249 21 G HA3 -0.260 3.729 3.960 0.047 0.000 0.249 21 G C -0.075 174.849 174.900 0.040 0.000 0.981 21 G CA 0.073 45.195 45.100 0.036 0.000 0.665 21 G HN 0.191 nan 8.290 nan 0.000 0.528 22 V N 1.417 121.351 119.914 0.033 0.000 2.509 22 V HA 0.339 4.487 4.120 0.047 0.000 0.284 22 V C 0.304 176.442 176.094 0.073 0.000 1.047 22 V CA -0.932 61.391 62.300 0.038 0.000 0.952 22 V CB 1.617 33.450 31.823 0.016 0.000 0.988 22 V HN 0.282 nan 8.190 nan 0.000 0.469 23 D N 3.284 123.731 120.400 0.078 0.000 2.348 23 D HA 0.267 4.936 4.640 0.047 0.000 0.253 23 D C -0.613 175.758 176.300 0.118 0.000 1.161 23 D CA 0.173 54.239 54.000 0.108 0.000 0.876 23 D CB 2.009 42.860 40.800 0.085 0.000 1.160 23 D HN 0.237 nan 8.370 nan 0.000 0.459 24 V N 2.292 122.317 119.914 0.185 0.000 2.407 24 V HA 0.088 4.236 4.120 0.047 0.000 0.291 24 V C 0.427 176.652 176.094 0.218 0.000 1.018 24 V CA -0.733 61.690 62.300 0.204 0.000 0.842 24 V CB 1.688 33.698 31.823 0.312 0.000 0.996 24 V HN 0.478 nan 8.190 nan 0.000 0.426 25 S N 4.639 120.424 115.700 0.142 0.000 2.531 25 S HA 0.298 4.796 4.470 0.047 0.000 0.279 25 S C 1.042 175.754 174.600 0.188 0.000 1.305 25 S CA -0.516 57.766 58.200 0.136 0.000 1.058 25 S CB 0.389 63.630 63.200 0.068 0.000 0.899 25 S HN 0.621 nan 8.310 nan 0.000 0.493 26 L N 3.733 125.123 121.223 0.278 0.000 2.633 26 L HA 0.004 4.372 4.340 0.047 0.000 0.235 26 L C 2.369 179.475 176.870 0.394 0.000 1.163 26 L CA 0.557 55.669 54.840 0.452 0.000 0.859 26 L CB -0.523 41.813 42.059 0.461 0.000 0.973 26 L HN 0.694 nan 8.230 nan 0.000 0.451 27 E N 1.644 121.954 120.200 0.184 0.000 2.219 27 E HA -0.296 4.082 4.350 0.047 0.000 0.198 27 E C 2.058 178.566 176.600 -0.153 0.000 0.998 27 E CA 1.449 57.833 56.400 -0.027 0.000 0.818 27 E CB -0.112 29.567 29.700 -0.035 0.000 0.741 27 E HN 0.354 nan 8.360 nan 0.000 0.477 28 K N -0.789 119.524 120.400 -0.145 0.000 2.173 28 K HA -0.230 4.119 4.320 0.047 0.000 0.207 28 K C 0.909 177.280 176.600 -0.381 0.000 1.046 28 K CA 1.696 57.780 56.287 -0.337 0.000 0.929 28 K CB -0.289 31.899 32.500 -0.521 0.000 0.720 28 K HN 0.301 nan 8.250 nan 0.000 0.453 29 Y N 0.582 120.951 120.300 0.115 0.000 2.466 29 Y HA 0.166 4.742 4.550 0.043 0.000 0.272 29 Y C 0.422 176.330 175.900 0.013 0.000 1.169 29 Y CA -0.336 57.901 58.100 0.228 0.000 1.285 29 Y CB -0.056 38.624 38.460 0.366 0.000 1.078 29 Y HN -0.018 nan 8.280 nan 0.000 0.523 30 R N 0.874 121.118 120.500 -0.428 0.000 2.494 30 R HA 0.132 4.500 4.340 0.047 0.000 0.291 30 R C 1.261 177.337 176.300 -0.374 0.000 0.953 30 R CA 1.414 57.051 56.100 -0.771 0.000 1.098 30 R CB -0.317 29.541 30.300 -0.736 0.000 0.911 30 R HN 0.626 nan 8.270 nan 0.000 0.407 31 G N 2.566 111.290 108.800 -0.127 0.000 2.176 31 G HA2 -0.291 3.698 3.960 0.047 0.000 0.253 31 G HA3 -0.291 3.698 3.960 0.047 0.000 0.253 31 G C -0.246 174.594 174.900 -0.100 0.000 0.979 31 G CA 0.421 45.443 45.100 -0.131 0.000 0.641 31 G HN 0.799 nan 8.290 nan 0.000 0.530 32 H N -1.226 117.957 119.070 0.188 0.000 2.595 32 H HA 0.614 5.197 4.556 0.046 0.000 0.346 32 H C -0.151 175.292 175.328 0.192 0.000 1.181 32 H CA -0.994 55.166 56.048 0.187 0.000 1.242 32 H CB 2.140 32.040 29.762 0.230 0.000 1.652 32 H HN 0.101 nan 8.280 nan 0.000 0.548 33 V N 2.097 122.180 119.914 0.282 0.000 2.432 33 V HA 0.105 4.253 4.120 0.047 0.000 0.275 33 V C -0.249 175.934 176.094 0.149 0.000 1.043 33 V CA -0.339 62.068 62.300 0.178 0.000 0.925 33 V CB 0.521 32.418 31.823 0.123 0.000 0.985 33 V HN 0.789 nan 8.190 nan 0.000 0.466 34 C N 6.111 125.480 119.300 0.114 0.000 2.355 34 C HA 0.647 5.135 4.460 0.047 0.000 0.332 34 C C -0.059 174.948 174.990 0.028 0.000 1.255 34 C CA -0.727 58.318 59.018 0.044 0.000 1.792 34 C CB 0.989 28.728 27.740 -0.002 0.000 2.300 34 C HN 0.744 nan 8.230 nan 0.000 0.515 35 L N 4.852 126.074 121.223 -0.002 0.000 2.294 35 L HA 0.631 4.999 4.340 0.047 0.000 0.283 35 L C -0.650 176.226 176.870 0.009 0.000 1.015 35 L CA 0.031 54.870 54.840 -0.001 0.000 0.831 35 L CB 0.303 42.327 42.059 -0.059 0.000 1.217 35 L HN 0.597 nan 8.230 nan 0.000 0.420 36 I N 5.933 126.549 120.570 0.076 0.000 2.321 36 I HA 0.455 4.653 4.170 0.047 0.000 0.291 36 I C -0.786 175.468 176.117 0.229 0.000 0.998 36 I CA -0.738 60.643 61.300 0.135 0.000 1.227 36 I CB 1.540 39.551 38.000 0.018 0.000 1.368 36 I HN 0.250 nan 8.210 nan 0.000 0.466 37 V N 6.063 126.134 119.914 0.261 0.000 2.531 37 V HA 0.294 4.442 4.120 0.047 0.000 0.301 37 V C -0.277 175.979 176.094 0.270 0.000 1.034 37 V CA -0.954 61.476 62.300 0.216 0.000 0.865 37 V CB 1.927 33.799 31.823 0.082 0.000 0.995 37 V HN 0.786 nan 8.190 nan 0.000 0.424 38 N N 4.533 123.348 118.700 0.191 0.000 2.488 38 N HA 0.474 5.242 4.740 0.047 0.000 0.274 38 N C -0.465 174.851 175.510 -0.324 0.000 1.111 38 N CA -0.270 52.788 53.050 0.013 0.000 0.974 38 N CB 2.270 40.711 38.487 -0.077 0.000 1.089 38 N HN 0.590 nan 8.380 nan 0.000 0.465 39 V N -1.881 117.833 119.914 -0.334 0.000 3.113 39 V HA 1.029 5.177 4.120 0.047 0.000 0.316 39 V C -0.413 175.391 176.094 -0.482 0.000 1.125 39 V CA -1.157 60.725 62.300 -0.696 0.000 1.026 39 V CB 1.164 32.918 31.823 -0.115 0.000 1.080 39 V HN 1.064 nan 8.190 nan 0.000 0.444 40 A N 0.160 122.720 122.820 -0.434 0.000 2.566 40 A HA 0.620 4.969 4.320 0.047 0.000 0.297 40 A C 0.064 177.729 177.584 0.136 0.000 1.059 40 A CA 0.088 52.035 52.037 -0.149 0.000 0.691 40 A CB 1.266 20.127 19.000 -0.232 0.000 1.282 40 A HN 1.116 nan 8.150 nan 0.000 0.401 41 C N 0.307 119.561 119.300 -0.076 0.000 2.495 41 C HA 0.154 4.642 4.460 0.047 0.000 0.275 41 C C 1.429 176.273 174.990 -0.243 0.000 1.392 41 C CA 0.612 59.522 59.018 -0.181 0.000 1.766 41 C CB -0.852 26.439 27.740 -0.749 0.000 1.933 41 C HN 0.731 nan 8.230 nan 0.000 0.519 42 K N 1.252 121.486 120.400 -0.276 0.000 2.981 42 K HA 0.165 4.514 4.320 0.047 0.000 0.213 42 K C 0.103 176.699 176.600 -0.007 0.000 1.154 42 K CA 0.086 56.248 56.287 -0.207 0.000 1.111 42 K CB 0.452 32.730 32.500 -0.370 0.000 0.975 42 K HN 0.477 nan 8.250 nan 0.000 0.462 43 S N -2.137 113.637 115.700 0.123 0.000 2.568 43 S HA 0.402 4.900 4.470 0.047 0.000 0.293 43 S C 1.127 175.850 174.600 0.205 0.000 1.089 43 S CA -0.698 57.622 58.200 0.199 0.000 0.945 43 S CB 1.745 65.118 63.200 0.288 0.000 1.077 43 S HN 0.232 nan 8.310 nan 0.000 0.485 44 G N 0.690 109.599 108.800 0.182 0.000 2.498 44 G HA2 0.148 4.136 3.960 0.047 0.000 0.219 44 G HA3 0.148 4.136 3.960 0.047 0.000 0.219 44 G C 1.107 176.071 174.900 0.107 0.000 1.119 44 G CA 0.618 45.800 45.100 0.136 0.000 0.766 44 G HN 1.199 nan 8.290 nan 0.000 0.552 45 A N -0.317 122.576 122.820 0.122 0.000 2.238 45 A HA 0.288 4.637 4.320 0.047 0.000 0.210 45 A C 2.294 179.741 177.584 -0.228 0.000 1.179 45 A CA 1.443 53.467 52.037 -0.022 0.000 0.827 45 A CB -0.230 18.787 19.000 0.028 0.000 0.856 45 A HN 0.192 nan 8.150 nan 0.000 0.488 46 T N 0.747 115.310 114.554 0.014 0.000 2.652 46 T HA -0.157 4.222 4.350 0.047 0.000 0.267 46 T C 1.468 176.166 174.700 -0.003 0.000 1.039 46 T CA 1.853 64.011 62.100 0.098 0.000 1.153 46 T CB -0.331 68.818 68.868 0.467 0.000 0.863 46 T HN 0.442 nan 8.240 nan 0.000 0.428 47 D N 0.647 121.107 120.400 0.099 0.000 2.097 47 D HA -0.067 4.602 4.640 0.047 0.000 0.195 47 D C 2.128 178.367 176.300 -0.101 0.000 0.989 47 D CA 1.097 55.159 54.000 0.102 0.000 0.827 47 D CB -0.258 40.655 40.800 0.188 0.000 0.966 47 D HN 0.374 nan 8.370 nan 0.000 0.456 48 K N 0.425 120.742 120.400 -0.139 0.000 2.057 48 K HA -0.098 4.251 4.320 0.047 0.000 0.206 48 K C 1.845 178.256 176.600 -0.316 0.000 1.050 48 K CA 0.954 57.130 56.287 -0.186 0.000 0.935 48 K CB 0.114 32.520 32.500 -0.157 0.000 0.715 48 K HN 0.014 nan 8.250 nan 0.000 0.439 49 N N -0.116 118.293 118.700 -0.486 0.000 2.058 49 N HA -0.176 4.593 4.740 0.047 0.000 0.191 49 N C 1.921 177.138 175.510 -0.489 0.000 1.037 49 N CA 1.516 54.195 53.050 -0.619 0.000 0.848 49 N CB -0.374 37.395 38.487 -1.197 0.000 1.021 49 N HN 0.261 nan 8.380 nan 0.000 0.422 50 Y N 1.589 121.596 120.300 -0.488 0.000 2.181 50 Y HA -0.096 4.481 4.550 0.045 0.000 0.288 50 Y C 2.664 178.381 175.900 -0.305 0.000 1.146 50 Y CA 1.236 59.083 58.100 -0.422 0.000 1.164 50 Y CB -0.001 37.854 38.460 -1.009 0.000 0.982 50 Y HN 0.020 nan 8.280 nan 0.000 0.515 51 R N -0.192 120.202 120.500 -0.176 0.000 2.075 51 R HA -0.178 4.191 4.340 0.047 0.000 0.232 51 R C 2.196 178.440 176.300 -0.094 0.000 1.126 51 R CA 1.609 57.685 56.100 -0.039 0.000 0.963 51 R CB -0.316 29.986 30.300 0.003 0.000 0.858 51 R HN 0.489 nan 8.270 nan 0.000 0.435 52 Q N 0.451 120.090 119.800 -0.268 0.000 2.079 52 Q HA -0.096 4.272 4.340 0.047 0.000 0.200 52 Q C 2.284 178.093 176.000 -0.317 0.000 0.974 52 Q CA 1.114 56.609 55.803 -0.513 0.000 0.840 52 Q CB -0.069 28.177 28.738 -0.821 0.000 0.898 52 Q HN 0.341 nan 8.270 nan 0.000 0.430 53 L N 0.583 121.658 121.223 -0.248 0.000 2.042 53 L HA -0.255 4.113 4.340 0.047 0.000 0.210 53 L C 2.641 179.521 176.870 0.018 0.000 1.076 53 L CA 1.220 55.921 54.840 -0.231 0.000 0.749 53 L CB -0.377 41.420 42.059 -0.438 0.000 0.893 53 L HN 0.246 nan 8.230 nan 0.000 0.432 54 Q N 0.179 120.132 119.800 0.255 0.000 2.079 54 Q HA -0.228 4.141 4.340 0.047 0.000 0.200 54 Q C 2.081 178.243 176.000 0.271 0.000 0.974 54 Q CA 1.577 57.624 55.803 0.407 0.000 0.840 54 Q CB -0.196 28.750 28.738 0.346 0.000 0.898 54 Q HN 0.304 nan 8.270 nan 0.000 0.430 55 E N -0.166 120.130 120.200 0.160 0.000 2.077 55 E HA -0.167 4.211 4.350 0.047 0.000 0.193 55 E C 1.889 178.588 176.600 0.166 0.000 0.989 55 E CA 1.497 57.993 56.400 0.160 0.000 0.800 55 E CB -0.154 29.649 29.700 0.171 0.000 0.746 55 E HN 0.516 nan 8.360 nan 0.000 0.452 56 M N -0.653 119.030 119.600 0.139 0.000 2.117 56 M HA -0.167 4.341 4.480 0.047 0.000 0.262 56 M C 2.344 178.703 176.300 0.098 0.000 1.065 56 M CA 1.666 57.036 55.300 0.118 0.000 1.114 56 M CB -0.580 32.055 32.600 0.058 0.000 1.361 56 M HN 0.198 nan 8.290 nan 0.000 0.408 57 H N 0.354 119.459 119.070 0.057 0.000 2.289 57 H HA -0.142 4.443 4.556 0.048 0.000 0.296 57 H C 1.836 177.224 175.328 0.100 0.000 1.091 57 H CA 2.598 58.704 56.048 0.098 0.000 1.274 57 H CB -0.286 29.620 29.762 0.240 0.000 1.364 57 H HN 0.200 nan 8.280 nan 0.000 0.490 58 T N 0.012 114.628 114.554 0.103 0.000 2.720 58 T HA -0.167 4.211 4.350 0.047 0.000 0.268 58 T C 2.078 176.755 174.700 -0.038 0.000 1.037 58 T CA 1.682 63.800 62.100 0.029 0.000 1.144 58 T CB -0.241 68.703 68.868 0.126 0.000 0.864 58 T HN 0.323 nan 8.240 nan 0.000 0.444 59 R N 0.088 120.589 120.500 0.003 0.000 2.119 59 R HA 0.163 4.532 4.340 0.047 0.000 0.222 59 R C 1.620 177.904 176.300 -0.028 0.000 1.088 59 R CA 0.901 57.001 56.100 0.000 0.000 0.984 59 R CB 0.006 30.325 30.300 0.032 0.000 0.884 59 R HN 0.354 nan 8.270 nan 0.000 0.447 60 L N -0.876 120.316 121.223 -0.051 0.000 2.817 60 L HA 0.153 4.521 4.340 0.047 0.000 0.248 60 L C 1.716 178.537 176.870 -0.082 0.000 1.133 60 L CA -0.207 54.606 54.840 -0.044 0.000 0.935 60 L CB 0.702 42.754 42.059 -0.010 0.000 1.266 60 L HN -0.018 nan 8.230 nan 0.000 0.535 61 V N 0.994 120.796 119.914 -0.187 0.000 2.392 61 V HA -0.206 3.942 4.120 0.047 0.000 0.249 61 V C 2.266 178.289 176.094 -0.118 0.000 1.059 61 V CA 2.486 64.658 62.300 -0.213 0.000 1.051 61 V CB -0.336 31.197 31.823 -0.483 0.000 0.658 61 V HN 0.511 nan 8.190 nan 0.000 0.455 62 G N -0.765 107.981 108.800 -0.089 0.000 2.448 62 G HA2 -0.184 3.805 3.960 0.047 0.000 0.219 62 G HA3 -0.184 3.805 3.960 0.047 0.000 0.219 62 G C 1.522 176.416 174.900 -0.010 0.000 1.127 62 G CA 0.536 45.612 45.100 -0.040 0.000 0.766 62 G HN 0.463 nan 8.290 nan 0.000 0.552 63 K N -0.053 120.343 120.400 -0.007 0.000 2.400 63 K HA 0.173 4.522 4.320 0.047 0.000 0.194 63 K C 1.568 178.198 176.600 0.051 0.000 1.033 63 K CA 0.703 57.004 56.287 0.023 0.000 1.021 63 K CB 0.646 33.157 32.500 0.019 0.000 0.808 63 K HN 0.401 nan 8.250 nan 0.000 0.505 64 G N 1.075 109.889 108.800 0.024 0.000 2.227 64 G HA2 -0.177 3.811 3.960 0.047 0.000 0.168 64 G HA3 -0.177 3.811 3.960 0.047 0.000 0.168 64 G C -0.440 174.489 174.900 0.049 0.000 1.006 64 G CA -0.367 44.774 45.100 0.069 0.000 0.684 64 G HN 0.175 nan 8.290 nan 0.000 0.489 65 L N 2.155 123.388 121.223 0.017 0.000 2.367 65 L HA 0.747 5.116 4.340 0.047 0.000 0.275 65 L C 0.029 176.931 176.870 0.053 0.000 1.129 65 L CA -0.461 54.402 54.840 0.039 0.000 0.839 65 L CB 0.376 42.447 42.059 0.019 0.000 1.133 65 L HN 0.113 nan 8.230 nan 0.000 0.453 66 R N 6.688 127.240 120.500 0.088 0.000 2.388 66 R HA 0.449 4.818 4.340 0.047 0.000 0.314 66 R C -0.970 175.354 176.300 0.041 0.000 0.959 66 R CA -0.520 55.653 56.100 0.121 0.000 0.851 66 R CB 0.993 31.397 30.300 0.175 0.000 1.168 66 R HN 0.666 nan 8.270 nan 0.000 0.472 67 I N 4.632 125.237 120.570 0.059 0.000 2.371 67 I HA 0.271 4.469 4.170 0.047 0.000 0.290 67 I C 0.159 176.299 176.117 0.039 0.000 1.028 67 I CA -0.337 60.906 61.300 -0.096 0.000 1.345 67 I CB 0.790 38.507 38.000 -0.472 0.000 1.407 67 I HN 0.240 nan 8.210 nan 0.000 0.501 68 L N 6.941 128.185 121.223 0.034 0.000 2.342 68 L HA 0.661 5.030 4.340 0.047 0.000 0.276 68 L C -0.133 176.817 176.870 0.133 0.000 0.997 68 L CA -0.618 54.312 54.840 0.150 0.000 0.838 68 L CB 1.527 43.569 42.059 -0.029 0.000 1.224 68 L HN 0.619 nan 8.230 nan 0.000 0.416 69 A N 3.707 126.657 122.820 0.217 0.000 2.258 69 A HA 0.770 5.118 4.320 0.047 0.000 0.316 69 A C -1.051 176.552 177.584 0.032 0.000 1.279 69 A CA -0.244 51.922 52.037 0.214 0.000 0.876 69 A CB 0.242 19.501 19.000 0.431 0.000 1.170 69 A HN 0.530 nan 8.150 nan 0.000 0.520 70 F N 3.879 123.959 119.950 0.217 0.000 2.332 70 F HA 0.388 4.939 4.527 0.039 0.000 0.368 70 F C -2.205 173.630 175.800 0.060 0.000 1.110 70 F CA -2.191 55.904 58.000 0.159 0.000 1.087 70 F CB 1.749 40.807 39.000 0.097 0.000 1.235 70 F HN 0.356 nan 8.300 nan 0.000 0.470 71 P HA 0.048 nan 4.420 nan 0.000 0.266 71 P C -0.810 176.505 177.300 0.024 0.000 1.195 71 P CA -0.105 63.045 63.100 0.083 0.000 0.768 71 P CB 0.729 32.487 31.700 0.097 0.000 0.838 72 C N 3.679 122.940 119.300 -0.064 0.000 2.752 72 C HA 0.379 4.867 4.460 0.047 0.000 0.360 72 C C 0.697 175.589 174.990 -0.164 0.000 1.081 72 C CA -0.384 58.567 59.018 -0.112 0.000 1.272 72 C CB 0.334 28.009 27.740 -0.108 0.000 1.754 72 C HN 0.572 nan 8.230 nan 0.000 0.483 73 N N 2.036 120.614 118.700 -0.204 0.000 2.276 73 N HA 0.153 4.921 4.740 0.047 0.000 0.212 73 N C 1.186 176.489 175.510 -0.344 0.000 1.127 73 N CA 0.291 53.199 53.050 -0.236 0.000 0.834 73 N CB 0.182 38.563 38.487 -0.176 0.000 1.014 73 N HN 0.837 nan 8.380 nan 0.000 0.491 74 Q N -0.837 118.625 119.800 -0.562 0.000 2.403 74 Q HA 0.115 4.484 4.340 0.047 0.000 0.203 74 Q C -0.698 174.640 176.000 -1.103 0.000 0.932 74 Q CA 0.459 55.752 55.803 -0.850 0.000 0.945 74 Q CB 0.286 28.385 28.738 -1.064 0.000 1.045 74 Q HN 0.309 nan 8.270 nan 0.000 0.511 75 F N -0.105 119.564 119.950 -0.468 0.000 2.443 75 F HA 0.398 4.954 4.527 0.048 0.000 0.369 75 F C 0.915 176.281 175.800 -0.723 0.000 1.090 75 F CA -0.714 56.750 58.000 -0.892 0.000 1.129 75 F CB 1.284 39.340 39.000 -1.573 0.000 1.367 75 F HN 0.016 nan 8.300 nan 0.000 0.465 76 G N 0.993 109.728 108.800 -0.108 0.000 2.155 76 G HA2 -0.083 3.906 3.960 0.047 0.000 0.257 76 G HA3 -0.083 3.906 3.960 0.047 0.000 0.257 76 G C 1.054 175.940 174.900 -0.023 0.000 0.983 76 G CA 0.347 45.507 45.100 0.101 0.000 0.676 76 G HN 1.714 nan 8.290 nan 0.000 0.528 77 G N -0.975 107.754 108.800 -0.119 0.000 2.323 77 G HA2 -0.267 3.721 3.960 0.047 0.000 0.292 77 G HA3 -0.267 3.721 3.960 0.047 0.000 0.292 77 G C 0.600 175.401 174.900 -0.164 0.000 1.040 77 G CA 1.171 46.190 45.100 -0.136 0.000 0.942 77 G HN 0.996 nan 8.290 nan 0.000 0.506 78 Q N -1.119 118.565 119.800 -0.193 0.000 2.280 78 Q HA 0.228 4.596 4.340 0.047 0.000 0.201 78 Q C 0.958 176.770 176.000 -0.313 0.000 0.890 78 Q CA 0.443 56.117 55.803 -0.214 0.000 0.947 78 Q CB 0.609 29.270 28.738 -0.130 0.000 1.081 78 Q HN 0.476 nan 8.270 nan 0.000 0.502 79 E N 0.713 120.729 120.200 -0.306 0.000 3.896 79 E HA 0.111 4.489 4.350 0.047 0.000 0.217 79 E C -2.046 174.374 176.600 -0.299 0.000 1.150 79 E CA -1.786 54.416 56.400 -0.331 0.000 1.338 79 E CB 0.618 30.195 29.700 -0.206 0.000 1.242 79 E HN -0.014 nan 8.360 nan 0.000 0.435 80 P HA -0.048 nan 4.420 nan 0.000 0.222 80 P C -0.005 177.274 177.300 -0.034 0.000 1.153 80 P CA 0.364 63.337 63.100 -0.212 0.000 0.798 80 P CB 0.087 31.663 31.700 -0.206 0.000 0.796 81 W N 1.308 122.574 121.300 -0.056 0.000 2.112 81 W HA 0.403 5.089 4.660 0.044 0.000 0.349 81 W C 0.928 177.432 176.519 -0.026 0.000 1.289 81 W CA -1.234 56.085 57.345 -0.044 0.000 1.256 81 W CB -0.704 28.721 29.460 -0.059 0.000 1.148 81 W HN -0.055 nan 8.180 nan 0.000 0.590 82 A N 1.125 124.086 122.820 0.235 0.000 2.346 82 A HA 0.151 4.499 4.320 0.047 0.000 0.252 82 A C 1.274 178.937 177.584 0.131 0.000 1.089 82 A CA -0.091 52.024 52.037 0.130 0.000 0.797 82 A CB 0.294 19.339 19.000 0.075 0.000 1.047 82 A HN 0.665 nan 8.150 nan 0.000 0.494 83 E N 0.677 120.931 120.200 0.091 0.000 2.097 83 E HA -0.177 4.201 4.350 0.047 0.000 0.196 83 E C 2.205 178.845 176.600 0.066 0.000 1.000 83 E CA 2.217 58.666 56.400 0.082 0.000 0.804 83 E CB -0.391 29.345 29.700 0.059 0.000 0.740 83 E HN 0.750 nan 8.360 nan 0.000 0.454 84 A N 0.578 123.421 122.820 0.038 0.000 1.940 84 A HA -0.236 4.113 4.320 0.047 0.000 0.219 84 A C 1.970 179.558 177.584 0.007 0.000 1.176 84 A CA 1.810 53.853 52.037 0.011 0.000 0.631 84 A CB -0.427 18.568 19.000 -0.009 0.000 0.814 84 A HN 0.133 nan 8.150 nan 0.000 0.446 85 E N -0.167 120.038 120.200 0.008 0.000 2.107 85 E HA -0.015 4.364 4.350 0.047 0.000 0.191 85 E C 1.806 178.462 176.600 0.092 0.000 0.982 85 E CA 0.816 57.180 56.400 -0.061 0.000 0.809 85 E CB -0.282 29.289 29.700 -0.215 0.000 0.756 85 E HN 0.691 nan 8.360 nan 0.000 0.459 86 I N 0.834 121.544 120.570 0.233 0.000 2.179 86 I HA -0.310 3.888 4.170 0.047 0.000 0.242 86 I C 2.419 178.668 176.117 0.220 0.000 1.088 86 I CA 1.206 62.697 61.300 0.318 0.000 1.357 86 I CB -0.231 37.914 38.000 0.243 0.000 1.051 86 I HN 0.060 nan 8.210 nan 0.000 0.409 87 K N 1.495 121.963 120.400 0.114 0.000 2.032 87 K HA -0.274 4.074 4.320 0.047 0.000 0.209 87 K C 2.264 178.880 176.600 0.026 0.000 1.048 87 K CA 1.790 58.105 56.287 0.046 0.000 0.927 87 K CB -0.101 32.402 32.500 0.004 0.000 0.712 87 K HN 0.112 nan 8.250 nan 0.000 0.441 88 K N -0.163 120.250 120.400 0.021 0.000 2.063 88 K HA -0.202 4.146 4.320 0.047 0.000 0.208 88 K C 2.065 178.664 176.600 -0.003 0.000 1.048 88 K CA 1.668 57.944 56.287 -0.017 0.000 0.928 88 K CB -0.292 32.181 32.500 -0.046 0.000 0.713 88 K HN 0.175 nan 8.250 nan 0.000 0.442 89 F N 1.233 121.139 119.950 -0.073 0.000 2.102 89 F HA -0.223 4.333 4.527 0.047 0.000 0.298 89 F C 1.975 177.702 175.800 -0.120 0.000 1.105 89 F CA 1.815 59.781 58.000 -0.056 0.000 1.239 89 F CB -0.236 38.855 39.000 0.152 0.000 0.991 89 F HN -0.037 nan 8.300 nan 0.000 0.474 90 V N -1.567 118.393 119.914 0.077 0.000 2.548 90 V HA -0.150 3.999 4.120 0.047 0.000 0.249 90 V C 2.215 178.211 176.094 -0.164 0.000 1.055 90 V CA 2.011 64.260 62.300 -0.085 0.000 1.065 90 V CB -1.687 30.065 31.823 -0.119 0.000 0.681 90 V HN 0.562 nan 8.190 nan 0.000 0.462 91 T N -1.352 113.116 114.554 -0.143 0.000 2.812 91 T HA -0.101 4.277 4.350 0.047 0.000 0.264 91 T C 1.793 176.382 174.700 -0.185 0.000 1.042 91 T CA 1.509 63.522 62.100 -0.145 0.000 1.140 91 T CB -0.565 68.235 68.868 -0.113 0.000 0.870 91 T HN 0.623 nan 8.240 nan 0.000 0.445 92 E N 1.069 121.131 120.200 -0.230 0.000 2.072 92 E HA -0.066 4.313 4.350 0.047 0.000 0.191 92 E C 2.298 178.674 176.600 -0.374 0.000 0.985 92 E CA 0.961 57.205 56.400 -0.259 0.000 0.801 92 E CB -0.084 29.473 29.700 -0.239 0.000 0.750 92 E HN 0.522 nan 8.360 nan 0.000 0.452 93 K N -0.342 119.679 120.400 -0.631 0.000 2.137 93 K HA -0.062 4.286 4.320 0.047 0.000 0.202 93 K C 0.859 176.983 176.600 -0.794 0.000 1.052 93 K CA 0.913 56.650 56.287 -0.916 0.000 0.961 93 K CB 0.298 31.832 32.500 -1.611 0.000 0.741 93 K HN 0.098 nan 8.250 nan 0.000 0.452 94 Y N -1.318 118.849 120.300 -0.222 0.000 2.471 94 Y HA 0.305 4.883 4.550 0.046 0.000 0.249 94 Y C 0.843 176.694 175.900 -0.081 0.000 1.116 94 Y CA -0.189 57.841 58.100 -0.116 0.000 1.240 94 Y CB 1.057 39.462 38.460 -0.091 0.000 1.251 94 Y HN 0.148 nan 8.280 nan 0.000 0.527 95 G N 1.261 110.049 108.800 -0.019 0.000 2.273 95 G HA2 -0.284 3.705 3.960 0.047 0.000 0.280 95 G HA3 -0.284 3.705 3.960 0.047 0.000 0.280 95 G C -0.009 174.859 174.900 -0.054 0.000 1.047 95 G CA 0.265 45.346 45.100 -0.033 0.000 0.869 95 G HN 0.137 nan 8.290 nan 0.000 0.502 96 V N 0.474 120.317 119.914 -0.120 0.000 2.509 96 V HA 0.035 4.184 4.120 0.047 0.000 0.297 96 V C 1.303 177.169 176.094 -0.380 0.000 1.014 96 V CA 0.972 63.057 62.300 -0.358 0.000 1.127 96 V CB 1.324 32.816 31.823 -0.552 0.000 0.925 96 V HN 0.538 nan 8.190 nan 0.000 0.480 97 Q N 3.654 123.204 119.800 -0.416 0.000 2.246 97 Q HA 0.199 4.567 4.340 0.047 0.000 0.222 97 Q C 0.375 176.069 176.000 -0.510 0.000 0.851 97 Q CA 0.066 55.672 55.803 -0.328 0.000 0.945 97 Q CB 0.489 29.184 28.738 -0.071 0.000 1.122 97 Q HN 0.784 nan 8.270 nan 0.000 0.508 98 F N 0.399 120.000 119.950 -0.581 0.000 2.284 98 F HA 0.426 4.980 4.527 0.045 0.000 0.297 98 F C 0.201 175.923 175.800 -0.129 0.000 1.215 98 F CA -1.130 56.622 58.000 -0.412 0.000 1.120 98 F CB 0.186 39.021 39.000 -0.275 0.000 1.426 98 F HN -0.291 nan 8.300 nan 0.000 0.514 99 D N 1.724 122.289 120.400 0.276 0.000 2.295 99 D HA 0.244 4.912 4.640 0.047 0.000 0.248 99 D C -0.091 176.229 176.300 0.032 0.000 1.154 99 D CA 0.080 54.121 54.000 0.068 0.000 0.857 99 D CB 1.266 42.161 40.800 0.158 0.000 1.117 99 D HN 0.287 nan 8.370 nan 0.000 0.468 100 M N 2.152 121.613 119.600 -0.231 0.000 2.363 100 M HA 0.425 4.934 4.480 0.047 0.000 0.343 100 M C -0.389 175.611 176.300 -0.500 0.000 1.165 100 M CA -0.521 54.682 55.300 -0.163 0.000 1.046 100 M CB 0.857 33.401 32.600 -0.093 0.000 1.648 100 M HN 0.219 nan 8.290 nan 0.000 0.452 101 F N -0.572 119.266 119.950 -0.186 0.000 2.594 101 F HA 0.476 5.026 4.527 0.039 0.000 0.335 101 F C 0.996 176.773 175.800 -0.038 0.000 1.058 101 F CA -0.617 57.272 58.000 -0.186 0.000 0.981 101 F CB 1.362 40.032 39.000 -0.550 0.000 1.289 101 F HN 0.418 nan 8.300 nan 0.000 0.490 102 S N 0.382 116.222 115.700 0.233 0.000 2.593 102 S HA 0.109 4.608 4.470 0.047 0.000 0.269 102 S C -0.171 174.555 174.600 0.211 0.000 1.334 102 S CA -0.653 57.654 58.200 0.179 0.000 1.015 102 S CB 0.556 63.851 63.200 0.159 0.000 0.912 102 S HN 0.413 nan 8.310 nan 0.000 0.541 103 K N 1.785 122.270 120.400 0.141 0.000 2.401 103 K HA 0.267 4.616 4.320 0.047 0.000 0.278 103 K C -0.244 176.417 176.600 0.101 0.000 1.018 103 K CA 0.076 56.429 56.287 0.110 0.000 0.981 103 K CB -0.003 32.530 32.500 0.056 0.000 0.933 103 K HN 0.573 nan 8.250 nan 0.000 0.477 104 I N -0.655 119.957 120.570 0.070 0.000 3.174 104 I HA 0.467 4.665 4.170 0.047 0.000 0.313 104 I C -1.139 174.922 176.117 -0.092 0.000 1.155 104 I CA -1.339 59.967 61.300 0.009 0.000 0.977 104 I CB 1.898 39.912 38.000 0.022 0.000 1.248 104 I HN 0.336 nan 8.210 nan 0.000 0.453 105 K N 1.183 121.513 120.400 -0.116 0.000 2.143 105 K HA 0.431 4.779 4.320 0.047 0.000 0.272 105 K C 0.521 176.978 176.600 -0.239 0.000 1.001 105 K CA -0.478 55.704 56.287 -0.175 0.000 0.915 105 K CB 2.232 34.655 32.500 -0.129 0.000 1.047 105 K HN 0.635 nan 8.250 nan 0.000 0.458 106 V N -1.643 118.099 119.914 -0.286 0.000 3.635 106 V HA 0.213 4.362 4.120 0.047 0.000 0.266 106 V C 0.065 176.106 176.094 -0.088 0.000 1.316 106 V CA 0.066 62.155 62.300 -0.352 0.000 1.060 106 V CB 0.097 31.567 31.823 -0.589 0.000 0.820 106 V HN 0.514 nan 8.190 nan 0.000 0.447 107 N N 0.724 119.376 118.700 -0.079 0.000 2.328 107 N HA 0.740 5.508 4.740 0.047 0.000 0.299 107 N C 0.161 175.647 175.510 -0.041 0.000 1.179 107 N CA 0.834 53.873 53.050 -0.018 0.000 0.793 107 N CB 1.826 40.310 38.487 -0.005 0.000 1.366 107 N HN 0.720 nan 8.380 nan 0.000 0.493 108 G N -0.240 108.555 108.800 -0.009 0.000 2.756 108 G HA2 -0.234 3.754 3.960 0.047 0.000 0.678 108 G HA3 -0.234 3.754 3.960 0.047 0.000 0.678 108 G C 0.659 175.563 174.900 0.005 0.000 1.349 108 G CA 0.105 45.198 45.100 -0.011 0.000 0.847 108 G HN 0.726 nan 8.290 nan 0.000 0.548 109 S N -1.228 114.476 115.700 0.007 0.000 2.474 109 S HA 0.016 4.515 4.470 0.047 0.000 0.235 109 S C 1.138 175.754 174.600 0.026 0.000 0.997 109 S CA 1.888 60.102 58.200 0.022 0.000 0.949 109 S CB 0.173 63.383 63.200 0.017 0.000 0.766 109 S HN 0.560 nan 8.310 nan 0.000 0.517 110 D N 1.861 122.265 120.400 0.007 0.000 2.340 110 D HA 0.435 5.103 4.640 0.047 0.000 0.217 110 D C 0.669 176.966 176.300 -0.005 0.000 1.081 110 D CA 0.191 54.194 54.000 0.005 0.000 0.842 110 D CB 0.391 41.186 40.800 -0.008 0.000 0.934 110 D HN 0.559 nan 8.370 nan 0.000 0.511 111 A N 0.872 123.689 122.820 -0.006 0.000 2.520 111 A HA -0.052 4.296 4.320 0.047 0.000 0.235 111 A C 0.642 178.225 177.584 -0.002 0.000 1.065 111 A CA 0.027 52.050 52.037 -0.024 0.000 0.764 111 A CB 0.274 19.273 19.000 -0.003 0.000 1.002 111 A HN 0.074 nan 8.150 nan 0.000 0.502 112 D N 0.727 121.105 120.400 -0.037 0.000 2.472 112 D HA -0.052 4.616 4.640 0.047 0.000 0.237 112 D C 0.190 176.456 176.300 -0.057 0.000 1.141 112 D CA -0.038 53.940 54.000 -0.036 0.000 0.875 112 D CB 0.573 41.325 40.800 -0.080 0.000 1.192 112 D HN 0.494 nan 8.370 nan 0.000 0.450 113 D N 2.803 123.175 120.400 -0.046 0.000 2.158 113 D HA -0.197 4.472 4.640 0.047 0.000 0.197 113 D C 1.817 177.734 176.300 -0.637 0.000 0.995 113 D CA 0.608 54.519 54.000 -0.149 0.000 0.846 113 D CB -0.074 40.731 40.800 0.009 0.000 0.941 113 D HN 0.388 nan 8.370 nan 0.000 0.456 114 L N -0.192 120.583 121.223 -0.748 0.000 2.013 114 L HA -0.244 4.124 4.340 0.047 0.000 0.212 114 L C 2.069 178.458 176.870 -0.802 0.000 1.073 114 L CA 1.735 55.904 54.840 -1.117 0.000 0.753 114 L CB -0.829 40.734 42.059 -0.827 0.000 0.890 114 L HN 0.044 nan 8.230 nan 0.000 0.432 115 Y N -0.118 119.844 120.300 -0.564 0.000 2.314 115 Y HA -0.127 4.448 4.550 0.042 0.000 0.293 115 Y C 2.462 178.189 175.900 -0.290 0.000 1.129 115 Y CA 1.413 59.242 58.100 -0.452 0.000 1.201 115 Y CB -0.204 38.057 38.460 -0.331 0.000 0.999 115 Y HN 0.196 nan 8.280 nan 0.000 0.541 116 K N -0.570 119.810 120.400 -0.033 0.000 2.063 116 K HA -0.239 4.110 4.320 0.047 0.000 0.208 116 K C 1.989 178.682 176.600 0.155 0.000 1.048 116 K CA 1.943 58.307 56.287 0.127 0.000 0.928 116 K CB -0.577 32.118 32.500 0.326 0.000 0.713 116 K HN 0.300 nan 8.250 nan 0.000 0.442 117 F N 1.827 121.666 119.950 -0.185 0.000 2.075 117 F HA -0.191 4.364 4.527 0.048 0.000 0.297 117 F C 1.910 177.548 175.800 -0.270 0.000 1.113 117 F CA 1.216 59.120 58.000 -0.160 0.000 1.218 117 F CB -0.135 38.480 39.000 -0.642 0.000 0.984 117 F HN -0.113 nan 8.300 nan 0.000 0.472 118 L N 0.486 121.277 121.223 -0.720 0.000 2.012 118 L HA -0.275 4.093 4.340 0.047 0.000 0.210 118 L C 2.434 178.921 176.870 -0.639 0.000 1.073 118 L CA 1.800 56.034 54.840 -1.009 0.000 0.748 118 L CB -0.736 40.315 42.059 -1.680 0.000 0.891 118 L HN 0.123 nan 8.230 nan 0.000 0.431 119 K N -0.294 119.892 120.400 -0.357 0.000 2.148 119 K HA -0.126 4.222 4.320 0.047 0.000 0.204 119 K C 2.329 178.986 176.600 0.095 0.000 1.050 119 K CA 1.548 57.840 56.287 0.008 0.000 0.942 119 K CB -0.154 32.396 32.500 0.083 0.000 0.724 119 K HN 0.390 nan 8.250 nan 0.000 0.446 120 S N 0.680 116.385 115.700 0.008 0.000 2.406 120 S HA -0.033 4.465 4.470 0.047 0.000 0.228 120 S C 1.910 176.489 174.600 -0.035 0.000 1.020 120 S CA 0.481 58.739 58.200 0.097 0.000 0.965 120 S CB 0.036 63.306 63.200 0.118 0.000 0.798 120 S HN 0.148 nan 8.310 nan 0.000 0.488 121 R N 0.530 120.876 120.500 -0.256 0.000 2.189 121 R HA 0.322 4.690 4.340 0.047 0.000 0.203 121 R C 0.098 176.241 176.300 -0.262 0.000 1.012 121 R CA 0.519 56.422 56.100 -0.330 0.000 1.015 121 R CB -0.120 29.852 30.300 -0.546 0.000 0.938 121 R HN 0.459 nan 8.270 nan 0.000 0.472 122 Q N 0.673 120.396 119.800 -0.128 0.000 2.490 122 Q HA 0.237 4.605 4.340 0.047 0.000 0.255 122 Q C -0.964 175.100 176.000 0.107 0.000 0.997 122 Q CA -0.129 55.653 55.803 -0.034 0.000 0.709 122 Q CB 1.439 30.231 28.738 0.090 0.000 1.255 122 Q HN 0.370 nan 8.270 nan 0.000 0.486 123 H N -0.071 118.996 119.070 -0.004 0.000 2.679 123 H HA 0.372 4.956 4.556 0.046 0.000 0.369 123 H C 0.877 176.201 175.328 -0.005 0.000 1.178 123 H CA -0.133 55.918 56.048 0.005 0.000 1.419 123 H CB 1.093 30.849 29.762 -0.010 0.000 1.458 123 H HN 0.621 nan 8.280 nan 0.000 0.605 124 G N 0.044 108.927 108.800 0.138 0.000 2.535 124 G HA2 0.288 4.276 3.960 0.047 0.000 0.303 124 G HA3 0.288 4.276 3.960 0.047 0.000 0.303 124 G C -0.458 174.462 174.900 0.033 0.000 1.237 124 G CA -0.744 44.389 45.100 0.055 0.000 0.986 124 G HN 0.646 nan 8.290 nan 0.000 0.494 125 T N -1.299 113.260 114.554 0.009 0.000 2.780 125 T HA 0.385 4.763 4.350 0.047 0.000 0.294 125 T C 0.737 175.440 174.700 0.005 0.000 0.949 125 T CA -0.287 61.814 62.100 0.003 0.000 1.074 125 T CB 1.438 70.301 68.868 -0.009 0.000 0.910 125 T HN 1.270 nan 8.240 nan 0.000 0.501 126 L N 0.493 121.716 121.223 0.001 0.000 5.081 126 L HA -0.158 4.210 4.340 0.047 0.000 0.423 126 L C 0.193 177.061 176.870 -0.004 0.000 1.019 126 L CA 2.274 57.113 54.840 -0.002 0.000 1.223 126 L CB -2.090 39.970 42.059 0.002 0.000 1.940 126 L HN 1.541 nan 8.230 nan 0.000 0.675 127 T N -2.337 112.212 114.554 -0.008 0.000 3.101 127 T HA 0.103 4.482 4.350 0.047 0.000 0.354 127 T C 0.275 174.977 174.700 0.004 0.000 1.801 127 T CA 0.174 62.269 62.100 -0.009 0.000 1.034 127 T CB -0.451 68.424 68.868 0.011 0.000 1.882 127 T HN 0.236 nan 8.240 nan 0.000 0.525 128 N N 0.928 119.628 118.700 -0.001 0.000 2.299 128 N HA 0.134 4.903 4.740 0.047 0.000 0.187 128 N C -0.055 175.510 175.510 0.091 0.000 1.099 128 N CA -0.470 52.598 53.050 0.031 0.000 0.867 128 N CB 0.136 38.612 38.487 -0.019 0.000 0.974 128 N HN 0.381 nan 8.380 nan 0.000 0.477 129 N N 1.665 120.418 118.700 0.088 0.000 2.407 129 N HA -0.018 4.750 4.740 0.047 0.000 0.250 129 N C -0.046 175.562 175.510 0.163 0.000 1.236 129 N CA 0.286 53.415 53.050 0.131 0.000 0.879 129 N CB 0.525 39.090 38.487 0.130 0.000 1.088 129 N HN 0.055 nan 8.380 nan 0.000 0.450 130 I N 2.335 123.035 120.570 0.218 0.000 2.752 130 I HA -0.099 4.100 4.170 0.047 0.000 0.289 130 I C 1.675 177.880 176.117 0.147 0.000 1.197 130 I CA 0.320 61.734 61.300 0.190 0.000 1.432 130 I CB 0.149 38.295 38.000 0.244 0.000 1.359 130 I HN 0.347 nan 8.210 nan 0.000 0.571 131 K N 5.049 125.462 120.400 0.021 0.000 2.186 131 K HA 0.060 4.408 4.320 0.047 0.000 0.202 131 K C 0.359 177.002 176.600 0.071 0.000 1.052 131 K CA 0.929 57.263 56.287 0.078 0.000 0.965 131 K CB 0.762 33.297 32.500 0.060 0.000 0.746 131 K HN 0.694 nan 8.250 nan 0.000 0.457 132 W N 0.398 121.269 121.300 -0.715 0.000 2.799 132 W HA 0.166 4.857 4.660 0.052 0.000 0.416 132 W C -1.306 174.513 176.519 -1.166 0.000 1.108 132 W CA -0.750 56.022 57.345 -0.955 0.000 1.169 132 W CB 0.628 29.901 29.460 -0.312 0.000 1.471 132 W HN -0.239 nan 8.180 nan 0.000 0.586 133 N N 1.533 119.506 118.700 -1.213 0.000 2.395 133 N HA 0.069 4.837 4.740 0.047 0.000 0.246 133 N C -0.370 175.005 175.510 -0.225 0.000 1.246 133 N CA 1.170 53.796 53.050 -0.707 0.000 0.879 133 N CB -0.137 38.020 38.487 -0.549 0.000 1.098 133 N HN 0.399 nan 8.380 nan 0.000 0.444 134 F N -1.746 118.103 119.950 -0.169 0.000 3.058 134 F HA -0.240 4.317 4.527 0.051 0.000 0.295 134 F C 0.958 176.704 175.800 -0.089 0.000 0.875 134 F CA 0.129 58.064 58.000 -0.109 0.000 1.150 134 F CB -2.079 36.858 39.000 -0.105 0.000 1.175 134 F HN 0.269 nan 8.300 nan 0.000 0.599 135 S N -0.030 115.673 115.700 0.004 0.000 2.603 135 S HA 0.660 5.158 4.470 0.047 0.000 0.268 135 S C 0.222 174.843 174.600 0.036 0.000 1.317 135 S CA -0.278 57.919 58.200 -0.005 0.000 1.012 135 S CB 0.922 64.099 63.200 -0.038 0.000 0.926 135 S HN 0.257 nan 8.310 nan 0.000 0.539 136 K N 1.769 122.144 120.400 -0.042 0.000 2.378 136 K HA 0.559 4.907 4.320 0.047 0.000 0.252 136 K C -1.556 174.974 176.600 -0.117 0.000 0.931 136 K CA -0.167 56.135 56.287 0.024 0.000 0.794 136 K CB 1.414 33.918 32.500 0.007 0.000 1.181 136 K HN 0.423 nan 8.250 nan 0.000 0.425 137 F N 1.945 121.943 119.950 0.080 0.000 2.495 137 F HA 0.470 5.029 4.527 0.052 0.000 0.327 137 F C -0.582 175.251 175.800 0.055 0.000 1.103 137 F CA -1.151 56.867 58.000 0.029 0.000 0.949 137 F CB 1.342 40.264 39.000 -0.131 0.000 1.142 137 F HN 0.178 nan 8.300 nan 0.000 0.457 138 L N 4.087 125.467 121.223 0.262 0.000 2.295 138 L HA 0.773 5.141 4.340 0.047 0.000 0.285 138 L C -1.023 175.912 176.870 0.110 0.000 1.035 138 L CA -0.598 54.353 54.840 0.185 0.000 0.806 138 L CB 1.451 43.657 42.059 0.246 0.000 1.214 138 L HN 0.375 nan 8.230 nan 0.000 0.426 139 V N 4.301 124.260 119.914 0.075 0.000 2.531 139 V HA 0.404 4.553 4.120 0.047 0.000 0.301 139 V C -0.560 175.571 176.094 0.061 0.000 1.034 139 V CA -0.896 61.427 62.300 0.039 0.000 0.865 139 V CB 1.691 33.515 31.823 0.002 0.000 0.995 139 V HN 0.886 nan 8.190 nan 0.000 0.424 140 D N 4.209 124.640 120.400 0.052 0.000 2.414 140 D HA 0.167 4.835 4.640 0.047 0.000 0.259 140 D C 0.897 177.267 176.300 0.118 0.000 1.269 140 D CA -0.572 53.474 54.000 0.077 0.000 1.028 140 D CB 0.736 41.572 40.800 0.059 0.000 1.093 140 D HN 0.346 nan 8.370 nan 0.000 0.545 141 R N -1.344 119.235 120.500 0.132 0.000 2.339 141 R HA -0.032 4.337 4.340 0.047 0.000 0.199 141 R C 0.673 177.110 176.300 0.228 0.000 1.018 141 R CA 0.700 56.906 56.100 0.176 0.000 1.036 141 R CB -0.096 30.278 30.300 0.123 0.000 0.899 141 R HN 0.404 nan 8.270 nan 0.000 0.473 142 Q N -1.043 118.864 119.800 0.178 0.000 2.179 142 Q HA 0.219 4.587 4.340 0.047 0.000 0.213 142 Q C 0.580 176.604 176.000 0.041 0.000 0.833 142 Q CA 0.387 56.310 55.803 0.199 0.000 0.990 142 Q CB 1.569 30.377 28.738 0.117 0.000 1.132 142 Q HN 0.383 nan 8.270 nan 0.000 0.493 143 G N 0.202 108.909 108.800 -0.155 0.000 2.143 143 G HA2 -0.242 3.746 3.960 0.047 0.000 0.248 143 G HA3 -0.242 3.746 3.960 0.047 0.000 0.248 143 G C -0.219 174.552 174.900 -0.216 0.000 0.991 143 G CA -0.225 44.484 45.100 -0.651 0.000 0.689 143 G HN 0.182 nan 8.290 nan 0.000 0.522 144 Q N 0.258 120.023 119.800 -0.059 0.000 2.296 144 Q HA 0.406 4.774 4.340 0.047 0.000 0.257 144 Q C -2.562 173.429 176.000 -0.015 0.000 0.942 144 Q CA -2.117 53.692 55.803 0.009 0.000 0.939 144 Q CB 1.563 30.313 28.738 0.020 0.000 1.198 144 Q HN 0.219 nan 8.270 nan 0.000 0.429 145 P HA -0.014 nan 4.420 nan 0.000 0.271 145 P C 0.543 177.806 177.300 -0.062 0.000 1.233 145 P CA 0.090 63.138 63.100 -0.087 0.000 0.764 145 P CB 0.654 32.205 31.700 -0.247 0.000 0.825 146 V N 0.661 120.563 119.914 -0.020 0.000 3.604 146 V HA 0.411 4.559 4.120 0.047 0.000 0.277 146 V C 0.438 176.495 176.094 -0.063 0.000 1.399 146 V CA 0.515 62.796 62.300 -0.033 0.000 1.034 146 V CB -0.456 31.363 31.823 -0.006 0.000 0.824 146 V HN 0.305 nan 8.190 nan 0.000 0.439 147 K N 0.486 120.845 120.400 -0.068 0.000 2.551 147 K HA 0.654 5.002 4.320 0.047 0.000 0.269 147 K C -1.221 175.180 176.600 -0.332 0.000 0.949 147 K CA -0.661 55.480 56.287 -0.242 0.000 0.849 147 K CB 2.860 35.175 32.500 -0.309 0.000 1.411 147 K HN 0.287 nan 8.250 nan 0.000 0.432 148 R N 2.517 122.658 120.500 -0.599 0.000 2.686 148 R HA 0.464 4.833 4.340 0.047 0.000 0.283 148 R C -1.662 174.158 176.300 -0.799 0.000 0.978 148 R CA -0.496 55.182 56.100 -0.703 0.000 0.897 148 R CB 1.015 30.972 30.300 -0.570 0.000 1.192 148 R HN 0.574 nan 8.270 nan 0.000 0.457 149 Y N 0.907 120.993 120.300 -0.357 0.000 2.462 149 Y HA 0.274 4.852 4.550 0.046 0.000 0.346 149 Y C 0.320 176.101 175.900 -0.198 0.000 0.976 149 Y CA -0.902 57.071 58.100 -0.212 0.000 1.044 149 Y CB 2.302 40.671 38.460 -0.153 0.000 1.230 149 Y HN 0.699 nan 8.280 nan 0.000 0.455 150 S N 1.465 117.177 115.700 0.020 0.000 2.576 150 S HA 0.090 4.588 4.470 0.047 0.000 0.272 150 S C -2.085 172.525 174.600 0.016 0.000 1.352 150 S CA -0.835 57.361 58.200 -0.006 0.000 1.021 150 S CB 1.009 64.208 63.200 -0.001 0.000 0.887 150 S HN 0.487 nan 8.310 nan 0.000 0.542 151 P HA -0.119 nan 4.420 nan 0.000 0.217 151 P C 1.440 178.777 177.300 0.061 0.000 1.151 151 P CA 1.869 65.008 63.100 0.064 0.000 0.849 151 P CB -0.356 31.411 31.700 0.111 0.000 0.787 152 T N -6.147 108.426 114.554 0.032 0.000 3.129 152 T HA 0.060 4.438 4.350 0.047 0.000 0.251 152 T C 0.613 175.307 174.700 -0.010 0.000 1.117 152 T CA 0.081 62.186 62.100 0.008 0.000 1.034 152 T CB -1.187 67.680 68.868 -0.002 0.000 0.968 152 T HN -0.059 nan 8.240 nan 0.000 0.526 153 T N 3.656 118.209 114.554 -0.002 0.000 2.751 153 T HA 0.525 4.903 4.350 0.047 0.000 0.290 153 T C 0.623 175.276 174.700 -0.079 0.000 0.919 153 T CA -0.360 61.729 62.100 -0.019 0.000 1.136 153 T CB 0.234 69.118 68.868 0.027 0.000 0.875 153 T HN 0.578 nan 8.240 nan 0.000 0.532 154 A N 6.508 129.279 122.820 -0.082 0.000 2.498 154 A HA 0.331 4.679 4.320 0.047 0.000 0.239 154 A C -0.891 176.593 177.584 -0.166 0.000 1.068 154 A CA -1.275 50.688 52.037 -0.123 0.000 0.766 154 A CB -0.007 18.948 19.000 -0.075 0.000 1.003 154 A HN 0.483 nan 8.150 nan 0.000 0.497 155 P HA -0.215 nan 4.420 nan 0.000 0.216 155 P C 0.777 177.991 177.300 -0.142 0.000 1.154 155 P CA 1.549 64.494 63.100 -0.258 0.000 0.865 155 P CB -0.112 31.386 31.700 -0.337 0.000 0.789 156 Y N -0.065 120.158 120.300 -0.128 0.000 2.315 156 Y HA -0.160 4.418 4.550 0.048 0.000 0.288 156 Y C 1.801 177.638 175.900 -0.105 0.000 1.154 156 Y CA 0.758 58.798 58.100 -0.099 0.000 1.229 156 Y CB -1.434 36.984 38.460 -0.070 0.000 0.980 156 Y HN 0.043 nan 8.280 nan 0.000 0.540 157 D N -0.530 119.890 120.400 0.035 0.000 2.371 157 D HA -0.042 4.626 4.640 0.047 0.000 0.221 157 D C 1.621 177.867 176.300 -0.090 0.000 0.986 157 D CA 0.860 54.848 54.000 -0.020 0.000 0.899 157 D CB -0.119 40.666 40.800 -0.025 0.000 0.902 157 D HN 0.380 nan 8.370 nan 0.000 0.530 158 I N -0.177 120.287 120.570 -0.178 0.000 3.968 158 I HA 0.014 4.212 4.170 0.047 0.000 0.328 158 I C 2.041 178.090 176.117 -0.115 0.000 1.290 158 I CA 0.022 61.147 61.300 -0.292 0.000 1.163 158 I CB 0.231 37.878 38.000 -0.589 0.000 1.024 158 I HN -0.148 nan 8.210 nan 0.000 0.413 159 E N 1.940 122.116 120.200 -0.041 0.000 2.085 159 E HA -0.206 4.172 4.350 0.047 0.000 0.194 159 E C 2.313 178.911 176.600 -0.003 0.000 0.994 159 E CA 1.765 58.163 56.400 -0.004 0.000 0.801 159 E CB -0.142 29.569 29.700 0.018 0.000 0.743 159 E HN 0.477 nan 8.360 nan 0.000 0.453 160 G N 0.466 109.265 108.800 -0.001 0.000 2.418 160 G HA2 -0.275 3.713 3.960 0.047 0.000 0.217 160 G HA3 -0.275 3.713 3.960 0.047 0.000 0.217 160 G C 1.184 176.100 174.900 0.026 0.000 1.158 160 G CA 1.040 46.146 45.100 0.010 0.000 0.771 160 G HN 0.246 nan 8.290 nan 0.000 0.545 161 D N 0.556 120.981 120.400 0.041 0.000 2.144 161 D HA -0.058 4.611 4.640 0.047 0.000 0.199 161 D C 2.521 178.855 176.300 0.057 0.000 0.984 161 D CA 0.398 54.442 54.000 0.072 0.000 0.834 161 D CB -0.158 40.736 40.800 0.157 0.000 0.955 161 D HN 0.362 nan 8.370 nan 0.000 0.465 162 I N 0.512 121.102 120.570 0.033 0.000 2.179 162 I HA -0.261 3.937 4.170 0.047 0.000 0.242 162 I C 2.413 178.550 176.117 0.033 0.000 1.088 162 I CA 0.784 62.102 61.300 0.030 0.000 1.357 162 I CB -0.125 37.879 38.000 0.007 0.000 1.051 162 I HN -0.020 nan 8.210 nan 0.000 0.409 163 M N -0.035 119.580 119.600 0.024 0.000 2.108 163 M HA -0.261 4.247 4.480 0.047 0.000 0.261 163 M C 2.264 178.581 176.300 0.028 0.000 1.066 163 M CA 1.683 56.997 55.300 0.023 0.000 1.107 163 M CB -1.295 31.313 32.600 0.013 0.000 1.356 163 M HN 0.329 nan 8.290 nan 0.000 0.406 164 E N 0.509 120.728 120.200 0.030 0.000 2.097 164 E HA -0.206 4.172 4.350 0.047 0.000 0.196 164 E C 2.054 178.677 176.600 0.038 0.000 1.000 164 E CA 1.219 57.638 56.400 0.032 0.000 0.804 164 E CB -0.035 29.685 29.700 0.033 0.000 0.740 164 E HN 0.496 nan 8.360 nan 0.000 0.454 165 L N 0.426 121.677 121.223 0.046 0.000 2.179 165 L HA -0.081 4.288 4.340 0.047 0.000 0.208 165 L C 2.556 179.462 176.870 0.060 0.000 1.096 165 L CA 0.314 55.187 54.840 0.055 0.000 0.779 165 L CB -0.182 41.916 42.059 0.065 0.000 0.922 165 L HN 0.222 nan 8.230 nan 0.000 0.443 166 L N -0.442 120.815 121.223 0.056 0.000 2.275 166 L HA -0.161 4.208 4.340 0.047 0.000 0.215 166 L C 2.120 179.020 176.870 0.051 0.000 1.119 166 L CA 0.702 55.578 54.840 0.059 0.000 0.790 166 L CB -0.189 41.900 42.059 0.050 0.000 0.919 166 L HN 0.199 nan 8.230 nan 0.000 0.443 167 E N -0.069 120.155 120.200 0.041 0.000 2.435 167 E HA 0.011 4.390 4.350 0.047 0.000 0.195 167 E C 0.335 176.957 176.600 0.036 0.000 1.029 167 E CA 0.376 56.797 56.400 0.035 0.000 0.865 167 E CB 0.192 29.909 29.700 0.028 0.000 0.833 167 E HN 0.250 nan 8.360 nan 0.000 0.510 168 K N 0.552 120.977 120.400 0.042 0.000 2.154 168 K HA 0.342 4.691 4.320 0.047 0.000 0.264 168 K C 0.486 177.113 176.600 0.046 0.000 1.008 168 K CA -0.107 56.204 56.287 0.041 0.000 0.937 168 K CB 0.865 33.392 32.500 0.044 0.000 1.002 168 K HN -0.056 nan 8.250 nan 0.000 0.469 169 K N 0.000 120.424 120.400 0.040 0.000 2.780 169 K HA 0.000 4.348 4.320 0.047 0.000 0.191 169 K CA 0.000 56.310 56.287 0.039 0.000 0.838 169 K CB 0.000 32.519 32.500 0.031 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543