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 1zko_1_B DATA FIRST_RESID -4 DATA SEQUENCE HHHHHLKXKK YTKTHEWVSI EDKVATVGIT NHAQEQLGDV VYVDLPEVGR DATA SEQUENCE EVKKGEVVAS IESVKAAADV YAPLSGKIVE VNEKLDTEPE LINKDPEGEG DATA SEQUENCE WLFKXEISDE GELEDLLDEQ AYQEFCAQ 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.081 175.328 -0.412 0.000 0.993 -4 H CA 0.000 55.950 56.048 -0.164 0.000 1.023 -4 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 -3 H N -0.198 119.022 119.070 0.250 0.000 2.821 -3 H HA 0.138 4.694 4.556 0.001 0.000 0.373 -3 H C -0.753 174.694 175.328 0.198 0.000 1.165 -3 H CA -0.663 55.489 56.048 0.174 0.000 1.154 -3 H CB 2.019 31.864 29.762 0.139 0.000 1.765 -3 H HN 0.607 nan 8.280 nan 0.000 0.549 -2 H N 2.410 121.556 119.070 0.126 0.000 3.070 -2 H HA -0.000 4.556 4.556 0.001 0.000 0.313 -2 H C -0.362 175.005 175.328 0.065 0.000 0.997 -2 H CA 0.125 56.176 56.048 0.006 0.000 1.438 -2 H CB 0.343 30.077 29.762 -0.047 0.000 1.455 -2 H HN 0.578 nan 8.280 nan 0.000 0.575 -1 H N 4.510 123.448 119.070 -0.220 0.000 2.652 -1 H HA 0.072 4.629 4.556 0.001 0.000 0.349 -1 H C 0.349 175.356 175.328 -0.536 0.000 1.099 -1 H CA -0.901 54.994 56.048 -0.255 0.000 1.417 -1 H CB 0.724 30.433 29.762 -0.087 0.000 1.457 -1 H HN 0.591 nan 8.280 nan 0.000 0.568 0 H N 1.620 120.612 119.070 -0.130 0.000 2.679 0 H HA -0.006 4.551 4.556 0.001 0.000 0.369 0 H C -0.130 175.147 175.328 -0.085 0.000 1.178 0 H CA -0.404 55.556 56.048 -0.147 0.000 1.419 0 H CB 1.369 31.074 29.762 -0.096 0.000 1.458 0 H HN 0.255 nan 8.280 nan 0.000 0.605 1 L N 2.133 123.390 121.223 0.056 0.000 2.260 1 L HA 0.204 4.545 4.340 0.001 0.000 0.289 1 L C -0.211 176.679 176.870 0.034 0.000 1.057 1 L CA 0.015 54.878 54.840 0.039 0.000 0.811 1 L CB 0.331 42.406 42.059 0.027 0.000 1.184 1 L HN 0.299 nan 8.230 nan 0.000 0.429 5 K N 2.191 122.388 120.400 -0.338 0.000 2.346 5 K HA 0.547 4.867 4.320 0.001 0.000 0.238 5 K C -1.091 175.144 176.600 -0.608 0.000 1.039 5 K CA -0.695 55.425 56.287 -0.278 0.000 0.861 5 K CB 1.277 33.721 32.500 -0.094 0.000 1.278 5 K HN 0.445 nan 8.250 nan 0.000 0.460 6 Y N -0.922 119.333 120.300 -0.074 0.000 2.588 6 Y HA 0.293 4.844 4.550 0.001 0.000 0.343 6 Y C 0.326 176.142 175.900 -0.140 0.000 1.065 6 Y CA -0.912 57.072 58.100 -0.193 0.000 1.038 6 Y CB 2.100 40.260 38.460 -0.501 0.000 1.297 6 Y HN 0.627 nan 8.280 nan 0.000 0.467 7 T N -2.528 112.031 114.554 0.008 0.000 2.940 7 T HA 0.412 4.763 4.350 0.001 0.000 0.288 7 T C 0.336 174.983 174.700 -0.089 0.000 1.033 7 T CA -1.056 61.024 62.100 -0.032 0.000 1.033 7 T CB 1.758 70.620 68.868 -0.012 0.000 1.079 7 T HN 0.668 nan 8.240 nan 0.000 0.496 8 K N 0.342 120.577 120.400 -0.275 0.000 2.504 8 K HA -0.004 4.316 4.320 0.001 0.000 0.195 8 K C 1.736 178.127 176.600 -0.347 0.000 1.036 8 K CA 1.075 56.997 56.287 -0.608 0.000 0.984 8 K CB -0.225 31.828 32.500 -0.745 0.000 0.788 8 K HN 0.851 nan 8.250 nan 0.000 0.488 9 T N -1.908 112.573 114.554 -0.123 0.000 3.169 9 T HA -0.011 4.339 4.350 0.001 0.000 0.250 9 T C -0.047 174.748 174.700 0.158 0.000 1.111 9 T CA -0.181 61.950 62.100 0.051 0.000 1.010 9 T CB -0.200 68.799 68.868 0.220 0.000 0.984 9 T HN 0.231 nan 8.240 nan 0.000 0.537 10 H N 0.280 119.549 119.070 0.333 0.000 2.931 10 H HA -0.095 4.462 4.556 0.001 0.000 0.290 10 H C -0.439 175.034 175.328 0.242 0.000 1.264 10 H CA 0.835 57.125 56.048 0.403 0.000 1.140 10 H CB -2.207 27.846 29.762 0.485 0.000 1.343 10 H HN 0.678 nan 8.280 nan 0.000 0.403 11 E N 0.492 120.800 120.200 0.180 0.000 2.222 11 E HA 0.461 4.811 4.350 0.001 0.000 0.267 11 E C 0.572 177.183 176.600 0.019 0.000 0.963 11 E CA -0.909 55.514 56.400 0.039 0.000 0.837 11 E CB 1.865 31.543 29.700 -0.036 0.000 1.183 11 E HN 0.348 nan 8.360 nan 0.000 0.403 12 W N 0.817 122.042 121.300 -0.125 0.000 2.781 12 W HA 0.640 5.300 4.660 0.000 0.000 0.345 12 W C -1.120 175.212 176.519 -0.312 0.000 1.085 12 W CA -1.172 55.969 57.345 -0.340 0.000 1.198 12 W CB 0.515 29.761 29.460 -0.356 0.000 1.423 12 W HN 0.326 nan 8.180 nan 0.000 0.532 13 V N 0.229 120.089 119.914 -0.091 0.000 2.525 13 V HA 0.570 4.691 4.120 0.001 0.000 0.299 13 V C -0.936 175.175 176.094 0.028 0.000 1.034 13 V CA -0.548 61.686 62.300 -0.109 0.000 0.863 13 V CB 1.036 32.769 31.823 -0.151 0.000 0.999 13 V HN 0.662 nan 8.190 nan 0.000 0.423 14 S N 5.683 121.471 115.700 0.147 0.000 2.433 14 S HA 0.734 5.204 4.470 0.001 0.000 0.310 14 S C -0.660 173.935 174.600 -0.009 0.000 1.097 14 S CA -0.548 57.696 58.200 0.073 0.000 1.103 14 S CB 0.742 64.028 63.200 0.144 0.000 0.992 14 S HN 0.994 nan 8.310 nan 0.000 0.469 15 I N 4.165 124.716 120.570 -0.033 0.000 2.441 15 I HA 0.535 4.706 4.170 0.001 0.000 0.295 15 I C -0.505 175.592 176.117 -0.034 0.000 0.994 15 I CA -0.367 60.912 61.300 -0.035 0.000 1.144 15 I CB 1.402 39.386 38.000 -0.027 0.000 1.314 15 I HN 0.708 nan 8.210 nan 0.000 0.445 16 E N 7.107 127.286 120.200 -0.034 0.000 2.325 16 E HA 0.226 4.576 4.350 0.001 0.000 0.248 16 E C -0.632 175.973 176.600 0.008 0.000 0.912 16 E CA -0.433 55.949 56.400 -0.030 0.000 0.782 16 E CB 0.566 30.222 29.700 -0.073 0.000 1.264 16 E HN 0.800 nan 8.360 nan 0.000 0.417 17 D N 2.823 123.247 120.400 0.041 0.000 4.134 17 D HA -0.262 4.379 4.640 0.001 0.000 0.141 17 D C 0.566 176.884 176.300 0.030 0.000 0.779 17 D CA 1.243 55.274 54.000 0.052 0.000 1.126 17 D CB -0.419 40.435 40.800 0.090 0.000 0.523 17 D HN 0.499 nan 8.370 nan 0.000 0.513 18 K N 0.560 120.977 120.400 0.030 0.000 2.374 18 K HA 0.250 4.570 4.320 0.001 0.000 0.196 18 K C 0.171 176.778 176.600 0.013 0.000 1.023 18 K CA 0.194 56.494 56.287 0.022 0.000 1.103 18 K CB 0.799 33.315 32.500 0.026 0.000 0.848 18 K HN 0.197 nan 8.250 nan 0.000 0.528 19 V N 2.061 121.976 119.914 0.002 0.000 2.350 19 V HA 0.394 4.515 4.120 0.001 0.000 0.276 19 V C -0.100 175.975 176.094 -0.032 0.000 1.028 19 V CA -1.087 61.206 62.300 -0.012 0.000 0.860 19 V CB 1.071 32.880 31.823 -0.024 0.000 0.990 19 V HN 0.110 nan 8.190 nan 0.000 0.453 20 A N 3.826 126.628 122.820 -0.031 0.000 2.260 20 A HA 0.700 5.021 4.320 0.001 0.000 0.314 20 A C 0.294 177.806 177.584 -0.119 0.000 1.257 20 A CA -0.374 51.625 52.037 -0.064 0.000 0.871 20 A CB 0.551 19.519 19.000 -0.054 0.000 1.166 20 A HN 0.700 nan 8.150 nan 0.000 0.522 21 T N 2.196 116.662 114.554 -0.146 0.000 2.806 21 T HA 0.499 4.850 4.350 0.001 0.000 0.290 21 T C -0.157 174.266 174.700 -0.462 0.000 0.966 21 T CA -0.120 61.842 62.100 -0.230 0.000 1.060 21 T CB 0.889 69.667 68.868 -0.149 0.000 0.927 21 T HN 0.423 nan 8.240 nan 0.000 0.485 22 V N 2.376 121.812 119.914 -0.796 0.000 2.656 22 V HA 0.913 5.033 4.120 0.001 0.000 0.307 22 V C 0.507 175.788 176.094 -1.356 0.000 1.051 22 V CA -0.495 61.080 62.300 -1.207 0.000 0.893 22 V CB 1.837 32.843 31.823 -1.361 0.000 0.999 22 V HN 1.089 nan 8.190 nan 0.000 0.426 23 G N 3.065 110.756 108.800 -1.848 0.000 2.749 23 G HA2 0.730 4.691 3.960 0.001 0.000 0.300 23 G HA3 0.730 4.691 3.960 0.001 0.000 0.300 23 G C -1.180 173.258 174.900 -0.771 0.000 1.352 23 G CA -0.657 43.794 45.100 -1.082 0.000 0.789 23 G HN 0.941 nan 8.290 nan 0.000 0.509 24 I N -0.894 119.603 120.570 -0.121 0.000 2.566 24 I HA 0.749 4.920 4.170 0.001 0.000 0.303 24 I C 0.643 177.062 176.117 0.502 0.000 0.983 24 I CA -0.660 60.730 61.300 0.149 0.000 1.235 24 I CB 2.022 40.105 38.000 0.139 0.000 1.386 24 I HN 0.624 nan 8.210 nan 0.000 0.494 25 T N 0.657 115.522 114.554 0.519 0.000 2.816 25 T HA 0.159 4.509 4.350 0.001 0.000 0.282 25 T C 0.826 175.731 174.700 0.341 0.000 0.993 25 T CA -0.197 62.208 62.100 0.509 0.000 0.994 25 T CB 1.033 70.219 68.868 0.531 0.000 1.025 25 T HN 0.808 nan 8.240 nan 0.000 0.529 26 N N -0.043 118.813 118.700 0.260 0.000 2.094 26 N HA -0.226 4.515 4.740 0.001 0.000 0.191 26 N C 1.708 177.318 175.510 0.167 0.000 1.023 26 N CA 1.960 55.115 53.050 0.176 0.000 0.857 26 N CB -0.750 37.815 38.487 0.129 0.000 1.013 26 N HN 0.874 nan 8.380 nan 0.000 0.426 27 H N -0.521 118.629 119.070 0.132 0.000 2.352 27 H HA -0.006 4.551 4.556 0.001 0.000 0.299 27 H C 1.837 177.150 175.328 -0.024 0.000 1.097 27 H CA 2.183 58.248 56.048 0.028 0.000 1.311 27 H CB -0.414 29.354 29.762 0.011 0.000 1.377 27 H HN 0.322 nan 8.280 nan 0.000 0.504 28 A N 0.388 123.301 122.820 0.155 0.000 1.858 28 A HA -0.272 4.049 4.320 0.001 0.000 0.216 28 A C 2.363 179.974 177.584 0.045 0.000 1.190 28 A CA 2.035 54.140 52.037 0.113 0.000 0.617 28 A CB -0.771 18.383 19.000 0.255 0.000 0.827 28 A HN 0.728 nan 8.150 nan 0.000 0.443 29 Q N 0.197 120.041 119.800 0.074 0.000 2.124 29 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 29 Q C 1.514 177.514 176.000 -0.000 0.000 0.977 29 Q CA 2.107 57.938 55.803 0.047 0.000 0.850 29 Q CB -0.693 28.087 28.738 0.070 0.000 0.901 29 Q HN 0.730 nan 8.270 nan 0.000 0.429 30 E N 0.104 120.283 120.200 -0.035 0.000 2.110 30 E HA -0.185 4.166 4.350 0.001 0.000 0.193 30 E C 2.179 178.718 176.600 -0.102 0.000 0.988 30 E CA 1.208 57.564 56.400 -0.074 0.000 0.804 30 E CB -0.005 29.627 29.700 -0.113 0.000 0.745 30 E HN 0.449 nan 8.360 nan 0.000 0.458 31 Q N 0.121 119.834 119.800 -0.145 0.000 2.123 31 Q HA -0.052 4.288 4.340 0.001 0.000 0.199 31 Q C 2.336 178.308 176.000 -0.045 0.000 0.966 31 Q CA 0.783 56.513 55.803 -0.122 0.000 0.845 31 Q CB -0.007 28.639 28.738 -0.154 0.000 0.907 31 Q HN 0.366 nan 8.270 nan 0.000 0.439 32 L N -0.536 120.676 121.223 -0.019 0.000 2.109 32 L HA -0.026 4.314 4.340 0.001 0.000 0.207 32 L C 1.281 178.152 176.870 0.003 0.000 1.086 32 L CA 0.793 55.636 54.840 0.006 0.000 0.760 32 L CB -0.508 41.565 42.059 0.024 0.000 0.910 32 L HN 0.334 nan 8.230 nan 0.000 0.437 33 G N -0.095 108.703 108.800 -0.004 0.000 2.632 33 G HA2 -0.244 3.717 3.960 0.001 0.000 0.224 33 G HA3 -0.244 3.717 3.960 0.001 0.000 0.224 33 G C -0.824 174.082 174.900 0.009 0.000 1.341 33 G CA -0.399 44.700 45.100 -0.001 0.000 0.880 33 G HN 0.206 nan 8.290 nan 0.000 0.566 34 D N 0.545 120.951 120.400 0.009 0.000 2.412 34 D HA 0.361 5.001 4.640 0.001 0.000 0.257 34 D C 0.856 177.168 176.300 0.020 0.000 1.217 34 D CA 0.151 54.159 54.000 0.013 0.000 0.897 34 D CB 1.034 41.840 40.800 0.011 0.000 1.132 34 D HN 0.518 nan 8.370 nan 0.000 0.493 35 V N 3.112 123.039 119.914 0.022 0.000 2.555 35 V HA 0.090 4.211 4.120 0.001 0.000 0.286 35 V C 1.486 177.600 176.094 0.034 0.000 1.044 35 V CA -0.194 62.124 62.300 0.029 0.000 1.026 35 V CB 1.418 33.253 31.823 0.020 0.000 0.981 35 V HN 0.521 nan 8.190 nan 0.000 0.480 36 V N 2.123 122.073 119.914 0.060 0.000 3.548 36 V HA 0.478 4.599 4.120 0.001 0.000 0.279 36 V C -0.172 176.009 176.094 0.144 0.000 1.446 36 V CA 0.101 62.447 62.300 0.076 0.000 1.023 36 V CB -0.232 31.630 31.823 0.065 0.000 0.820 36 V HN 0.730 nan 8.190 nan 0.000 0.438 37 Y N -0.322 119.968 120.300 -0.016 0.000 2.474 37 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 37 Y C -1.764 174.121 175.900 -0.025 0.000 1.160 37 Y CA -0.865 57.223 58.100 -0.021 0.000 1.056 37 Y CB 2.012 40.461 38.460 -0.018 0.000 1.330 37 Y HN -0.090 nan 8.280 nan 0.000 0.447 38 V N 4.731 124.217 119.914 -0.713 0.000 2.709 38 V HA 0.369 4.490 4.120 0.001 0.000 0.308 38 V C -1.392 174.203 176.094 -0.832 0.000 1.062 38 V CA -0.763 61.202 62.300 -0.558 0.000 0.901 38 V CB 1.947 33.599 31.823 -0.286 0.000 1.003 38 V HN 0.740 nan 8.190 nan 0.000 0.425 39 D N 3.744 123.867 120.400 -0.462 0.000 2.441 39 D HA 0.513 5.154 4.640 0.001 0.000 0.231 39 D C -0.437 175.771 176.300 -0.153 0.000 1.073 39 D CA -0.136 53.708 54.000 -0.259 0.000 0.850 39 D CB 0.862 41.654 40.800 -0.012 0.000 1.062 39 D HN 0.396 nan 8.370 nan 0.000 0.524 40 L N 4.300 125.431 121.223 -0.154 0.000 2.439 40 L HA 0.489 4.829 4.340 0.001 0.000 0.261 40 L C -1.508 175.286 176.870 -0.127 0.000 1.153 40 L CA -1.664 53.107 54.840 -0.115 0.000 0.808 40 L CB 0.605 42.603 42.059 -0.102 0.000 1.126 40 L HN 0.334 nan 8.230 nan 0.000 0.460 41 P HA 0.089 nan 4.420 nan 0.000 0.273 41 P C -1.132 176.086 177.300 -0.137 0.000 1.250 41 P CA -0.407 62.564 63.100 -0.215 0.000 0.793 41 P CB 0.513 31.963 31.700 -0.417 0.000 1.011 42 E N -0.194 119.940 120.200 -0.111 0.000 2.249 42 E HA 0.255 4.605 4.350 0.001 0.000 0.280 42 E C -0.348 176.217 176.600 -0.059 0.000 1.016 42 E CA -1.021 55.339 56.400 -0.068 0.000 0.830 42 E CB 1.094 30.763 29.700 -0.051 0.000 1.081 42 E HN 0.139 nan 8.360 nan 0.000 0.395 43 V N 2.655 122.553 119.914 -0.027 0.000 2.617 43 V HA 0.088 4.209 4.120 0.001 0.000 0.304 43 V C 1.407 177.494 176.094 -0.012 0.000 1.040 43 V CA 1.861 64.158 62.300 -0.005 0.000 1.149 43 V CB 0.377 32.210 31.823 0.018 0.000 0.914 43 V HN 1.126 nan 8.190 nan 0.000 0.487 44 G N 4.003 112.797 108.800 -0.010 0.000 2.213 44 G HA2 -0.244 3.716 3.960 0.001 0.000 0.226 44 G HA3 -0.244 3.716 3.960 0.001 0.000 0.226 44 G C 0.471 175.358 174.900 -0.022 0.000 0.992 44 G CA 0.195 45.289 45.100 -0.010 0.000 0.632 44 G HN 0.761 nan 8.290 nan 0.000 0.511 45 R N 1.411 121.887 120.500 -0.040 0.000 2.489 45 R HA 0.357 4.698 4.340 0.001 0.000 0.287 45 R C -0.415 175.857 176.300 -0.047 0.000 1.053 45 R CA -0.033 56.036 56.100 -0.052 0.000 1.036 45 R CB 0.284 30.535 30.300 -0.083 0.000 0.966 45 R HN 0.220 nan 8.270 nan 0.000 0.432 46 E N 4.002 124.181 120.200 -0.034 0.000 2.227 46 E HA 0.195 4.546 4.350 0.001 0.000 0.282 46 E C -0.480 176.101 176.600 -0.031 0.000 1.015 46 E CA -0.424 55.961 56.400 -0.025 0.000 0.823 46 E CB 1.770 31.462 29.700 -0.013 0.000 1.081 46 E HN 0.467 nan 8.360 nan 0.000 0.396 47 V N -0.111 119.787 119.914 -0.027 0.000 3.040 47 V HA 0.620 4.740 4.120 0.001 0.000 0.312 47 V C -0.699 175.393 176.094 -0.003 0.000 1.115 47 V CA -1.097 61.187 62.300 -0.026 0.000 0.998 47 V CB 2.440 34.230 31.823 -0.055 0.000 1.042 47 V HN 0.317 nan 8.190 nan 0.000 0.433 48 K N 1.748 122.150 120.400 0.004 0.000 2.207 48 K HA 0.452 4.772 4.320 0.001 0.000 0.255 48 K C -0.470 176.145 176.600 0.024 0.000 0.941 48 K CA -0.814 55.480 56.287 0.012 0.000 0.825 48 K CB 1.939 34.444 32.500 0.008 0.000 1.119 48 K HN 0.937 nan 8.250 nan 0.000 0.430 49 K N 0.327 120.743 120.400 0.026 0.000 2.530 49 K HA -0.046 4.274 4.320 0.001 0.000 0.280 49 K C 0.765 177.382 176.600 0.028 0.000 1.004 49 K CA 1.691 57.998 56.287 0.033 0.000 1.071 49 K CB -0.135 32.377 32.500 0.019 0.000 0.876 49 K HN 0.808 nan 8.250 nan 0.000 0.487 50 G N 2.842 111.673 108.800 0.051 0.000 2.232 50 G HA2 -0.246 3.715 3.960 0.001 0.000 0.226 50 G HA3 -0.246 3.715 3.960 0.001 0.000 0.226 50 G C -0.218 174.738 174.900 0.093 0.000 0.996 50 G CA 0.069 45.184 45.100 0.024 0.000 0.626 50 G HN 0.668 nan 8.290 nan 0.000 0.509 51 E N 0.375 120.638 120.200 0.106 0.000 2.366 51 E HA 0.438 4.789 4.350 0.001 0.000 0.266 51 E C 0.514 177.226 176.600 0.187 0.000 1.051 51 E CA -0.446 56.025 56.400 0.118 0.000 0.884 51 E CB 1.699 31.428 29.700 0.050 0.000 1.006 51 E HN 0.124 nan 8.360 nan 0.000 0.417 52 V N 3.690 123.713 119.914 0.181 0.000 2.485 52 V HA -0.054 4.066 4.120 0.001 0.000 0.287 52 V C 1.072 177.152 176.094 -0.023 0.000 1.022 52 V CA 0.393 62.734 62.300 0.068 0.000 1.067 52 V CB 0.593 32.442 31.823 0.042 0.000 0.967 52 V HN 0.657 nan 8.190 nan 0.000 0.479 53 V N 1.673 121.539 119.914 -0.080 0.000 3.548 53 V HA 0.799 4.920 4.120 0.001 0.000 0.279 53 V C 0.473 176.451 176.094 -0.192 0.000 1.446 53 V CA 0.612 62.808 62.300 -0.173 0.000 1.023 53 V CB 0.145 31.788 31.823 -0.302 0.000 0.820 53 V HN 0.912 nan 8.190 nan 0.000 0.438 54 A N -0.140 122.609 122.820 -0.118 0.000 2.602 54 A HA 0.885 5.205 4.320 0.001 0.000 0.290 54 A C -0.767 176.771 177.584 -0.076 0.000 1.114 54 A CA 0.120 52.107 52.037 -0.083 0.000 0.683 54 A CB 1.768 20.759 19.000 -0.015 0.000 1.281 54 A HN 0.674 nan 8.150 nan 0.000 0.416 55 S N -0.344 115.331 115.700 -0.042 0.000 2.541 55 S HA 0.792 5.263 4.470 0.001 0.000 0.280 55 S C -1.418 173.195 174.600 0.021 0.000 1.112 55 S CA -0.461 57.736 58.200 -0.004 0.000 0.925 55 S CB 0.699 63.933 63.200 0.056 0.000 1.067 55 S HN 0.660 nan 8.310 nan 0.000 0.479 56 I N 3.000 123.593 120.570 0.039 0.000 2.499 56 I HA 0.450 4.621 4.170 0.001 0.000 0.288 56 I C -0.548 175.629 176.117 0.100 0.000 1.048 56 I CA -0.466 60.866 61.300 0.054 0.000 1.062 56 I CB 2.154 40.166 38.000 0.020 0.000 1.238 56 I HN 0.602 nan 8.210 nan 0.000 0.426 57 E N 4.074 124.374 120.200 0.166 0.000 2.187 57 E HA 0.560 4.911 4.350 0.001 0.000 0.268 57 E C -1.044 175.611 176.600 0.092 0.000 0.896 57 E CA -0.492 55.983 56.400 0.125 0.000 0.766 57 E CB 2.432 32.208 29.700 0.126 0.000 1.142 57 E HN 0.472 nan 8.360 nan 0.000 0.408 58 S N 0.516 116.248 115.700 0.054 0.000 2.766 58 S HA 0.180 4.651 4.470 0.001 0.000 0.307 58 S C 1.441 176.057 174.600 0.027 0.000 1.121 58 S CA -0.652 57.571 58.200 0.039 0.000 0.980 58 S CB 1.467 64.684 63.200 0.029 0.000 1.159 58 S HN 0.491 nan 8.310 nan 0.000 0.546 59 V N 0.499 120.425 119.914 0.020 0.000 2.332 59 V HA -0.072 4.049 4.120 0.001 0.000 0.248 59 V C 1.496 177.594 176.094 0.008 0.000 1.055 59 V CA 1.439 63.746 62.300 0.012 0.000 1.038 59 V CB -0.577 31.252 31.823 0.009 0.000 0.651 59 V HN 0.590 nan 8.190 nan 0.000 0.450 60 K N 0.609 121.014 120.400 0.009 0.000 2.348 60 K HA 0.601 4.922 4.320 0.001 0.000 0.194 60 K C 0.693 177.299 176.600 0.010 0.000 1.052 60 K CA 0.967 57.258 56.287 0.007 0.000 1.004 60 K CB 0.953 33.456 32.500 0.005 0.000 0.873 60 K HN 0.686 nan 8.250 nan 0.000 0.523 61 A N 0.274 123.103 122.820 0.015 0.000 2.525 61 A HA 0.843 5.164 4.320 0.001 0.000 0.291 61 A C -1.529 176.071 177.584 0.026 0.000 1.268 61 A CA -0.188 51.861 52.037 0.020 0.000 0.712 61 A CB 1.301 20.315 19.000 0.023 0.000 1.320 61 A HN 0.055 nan 8.150 nan 0.000 0.456 62 A N -1.507 121.332 122.820 0.031 0.000 2.606 62 A HA 0.957 5.278 4.320 0.001 0.000 0.293 62 A C -0.686 176.920 177.584 0.038 0.000 1.082 62 A CA 0.035 52.093 52.037 0.036 0.000 0.685 62 A CB 1.211 20.228 19.000 0.029 0.000 1.284 62 A HN 2.572 nan 8.150 nan 0.000 0.408 63 A N 1.089 123.927 122.820 0.030 0.000 2.488 63 A HA 0.685 5.006 4.320 0.001 0.000 0.298 63 A C -1.548 176.008 177.584 -0.046 0.000 1.044 63 A CA -0.549 51.496 52.037 0.013 0.000 0.693 63 A CB 1.103 20.123 19.000 0.034 0.000 1.272 63 A HN 0.677 nan 8.150 nan 0.000 0.402 64 D N 0.846 121.173 120.400 -0.122 0.000 2.304 64 D HA 0.466 5.107 4.640 0.001 0.000 0.247 64 D C -0.322 175.671 176.300 -0.511 0.000 1.089 64 D CA 0.220 54.047 54.000 -0.289 0.000 0.910 64 D CB 1.802 42.403 40.800 -0.332 0.000 1.199 64 D HN 0.193 nan 8.370 nan 0.000 0.426 65 V N 3.001 122.656 119.914 -0.432 0.000 2.417 65 V HA 0.259 4.380 4.120 0.001 0.000 0.291 65 V C -0.709 175.153 176.094 -0.386 0.000 1.024 65 V CA -0.726 61.370 62.300 -0.340 0.000 0.861 65 V CB 0.580 32.355 31.823 -0.080 0.000 0.985 65 V HN 0.342 nan 8.190 nan 0.000 0.436 66 Y N 2.071 122.407 120.300 0.060 0.000 2.361 66 Y HA 0.660 5.211 4.550 0.002 0.000 0.332 66 Y C 0.756 176.696 175.900 0.067 0.000 1.101 66 Y CA -0.919 57.208 58.100 0.046 0.000 1.137 66 Y CB 1.145 39.623 38.460 0.031 0.000 1.207 66 Y HN 0.719 nan 8.280 nan 0.000 0.463 67 A N 5.434 128.377 122.820 0.205 0.000 2.545 67 A HA 0.121 4.442 4.320 0.001 0.000 0.253 67 A C -1.615 176.051 177.584 0.137 0.000 1.074 67 A CA -0.877 51.265 52.037 0.174 0.000 0.760 67 A CB -0.225 18.836 19.000 0.102 0.000 1.005 67 A HN 0.642 nan 8.150 nan 0.000 0.506 68 P HA 0.132 nan 4.420 nan 0.000 0.240 68 P C -0.123 177.195 177.300 0.029 0.000 1.190 68 P CA 0.731 63.857 63.100 0.044 0.000 0.781 68 P CB 0.136 31.828 31.700 -0.013 0.000 0.931 69 L N -1.837 119.414 121.223 0.047 0.000 2.479 69 L HA 0.368 4.709 4.340 0.001 0.000 0.255 69 L C -0.136 176.761 176.870 0.045 0.000 1.026 69 L CA -0.925 53.936 54.840 0.034 0.000 0.842 69 L CB 2.082 44.155 42.059 0.023 0.000 1.444 69 L HN -0.393 nan 8.230 nan 0.000 0.409 70 S N -0.184 115.534 115.700 0.030 0.000 2.586 70 S HA 0.870 5.341 4.470 0.001 0.000 0.274 70 S C 0.212 174.829 174.600 0.028 0.000 1.281 70 S CA 0.196 58.411 58.200 0.026 0.000 1.035 70 S CB 1.586 64.796 63.200 0.016 0.000 0.962 70 S HN 0.963 nan 8.310 nan 0.000 0.512 71 G N 1.594 110.409 108.800 0.025 0.000 2.368 71 G HA2 0.267 4.228 3.960 0.001 0.000 0.269 71 G HA3 0.267 4.228 3.960 0.001 0.000 0.269 71 G C -1.848 173.062 174.900 0.017 0.000 1.291 71 G CA -0.855 44.260 45.100 0.025 0.000 0.903 71 G HN 0.655 nan 8.290 nan 0.000 0.483 72 K N 0.298 120.711 120.400 0.023 0.000 2.292 72 K HA 0.596 4.917 4.320 0.001 0.000 0.257 72 K C -0.113 176.503 176.600 0.026 0.000 0.940 72 K CA -0.898 55.396 56.287 0.012 0.000 0.811 72 K CB 1.040 33.547 32.500 0.012 0.000 1.120 72 K HN 0.332 nan 8.250 nan 0.000 0.428 73 I N 5.776 126.344 120.570 -0.003 0.000 2.598 73 I HA -0.055 4.116 4.170 0.001 0.000 0.284 73 I C 1.261 177.406 176.117 0.047 0.000 1.140 73 I CA 0.277 61.588 61.300 0.018 0.000 1.420 73 I CB 0.760 38.710 38.000 -0.083 0.000 1.387 73 I HN 0.610 nan 8.210 nan 0.000 0.553 74 V N 2.282 122.251 119.914 0.091 0.000 3.612 74 V HA 0.425 4.546 4.120 0.001 0.000 0.268 74 V C 0.423 176.575 176.094 0.097 0.000 1.365 74 V CA 0.173 62.518 62.300 0.074 0.000 1.044 74 V CB 0.317 32.174 31.823 0.058 0.000 0.820 74 V HN 0.824 nan 8.190 nan 0.000 0.444 75 E N 0.279 120.573 120.200 0.157 0.000 2.378 75 E HA 0.555 4.905 4.350 0.001 0.000 0.283 75 E C -1.736 175.052 176.600 0.313 0.000 0.979 75 E CA -0.416 56.110 56.400 0.209 0.000 0.795 75 E CB 2.930 32.761 29.700 0.218 0.000 1.221 75 E HN 0.383 nan 8.360 nan 0.000 0.428 76 V N 1.025 121.082 119.914 0.239 0.000 2.914 76 V HA 0.614 4.734 4.120 0.001 0.000 0.314 76 V C -0.582 175.467 176.094 -0.075 0.000 1.084 76 V CA -0.991 61.390 62.300 0.135 0.000 0.963 76 V CB 1.847 33.689 31.823 0.031 0.000 1.025 76 V HN 0.695 nan 8.190 nan 0.000 0.432 77 N N 1.926 120.303 118.700 -0.538 0.000 2.739 77 N HA 0.194 4.934 4.740 0.001 0.000 0.266 77 N C 0.842 176.115 175.510 -0.396 0.000 1.168 77 N CA 0.041 52.574 53.050 -0.862 0.000 1.055 77 N CB 0.414 37.860 38.487 -1.734 0.000 1.393 77 N HN 0.828 nan 8.380 nan 0.000 0.514 78 E N 1.240 121.319 120.200 -0.201 0.000 2.160 78 E HA -0.252 4.099 4.350 0.001 0.000 0.195 78 E C 1.480 178.003 176.600 -0.129 0.000 0.991 78 E CA 1.248 57.573 56.400 -0.126 0.000 0.810 78 E CB -0.003 29.662 29.700 -0.058 0.000 0.742 78 E HN 0.694 nan 8.360 nan 0.000 0.466 79 K N 1.037 121.355 120.400 -0.136 0.000 2.360 79 K HA -0.092 4.229 4.320 0.001 0.000 0.201 79 K C 1.689 178.215 176.600 -0.124 0.000 1.046 79 K CA 0.984 57.209 56.287 -0.105 0.000 0.945 79 K CB -0.236 32.217 32.500 -0.078 0.000 0.750 79 K HN 0.159 nan 8.250 nan 0.000 0.464 80 L N 1.464 122.580 121.223 -0.179 0.000 2.353 80 L HA -0.139 4.201 4.340 0.001 0.000 0.220 80 L C 1.373 178.151 176.870 -0.154 0.000 1.133 80 L CA 0.812 55.549 54.840 -0.172 0.000 0.798 80 L CB -0.513 41.414 42.059 -0.219 0.000 0.922 80 L HN 0.212 nan 8.230 nan 0.000 0.445 81 D N -0.363 119.950 120.400 -0.144 0.000 2.178 81 D HA -0.146 4.495 4.640 0.001 0.000 0.201 81 D C 2.147 178.400 176.300 -0.078 0.000 0.980 81 D CA 1.986 55.911 54.000 -0.125 0.000 0.842 81 D CB 0.032 40.773 40.800 -0.099 0.000 0.948 81 D HN 0.437 nan 8.370 nan 0.000 0.472 82 T N -3.063 111.453 114.554 -0.064 0.000 2.978 82 T HA 0.175 4.526 4.350 0.001 0.000 0.248 82 T C 0.797 175.477 174.700 -0.033 0.000 1.018 82 T CA -0.244 61.834 62.100 -0.037 0.000 1.026 82 T CB 0.342 69.193 68.868 -0.028 0.000 1.032 82 T HN -0.058 nan 8.240 nan 0.000 0.485 83 E N 2.355 122.527 120.200 -0.048 0.000 3.786 83 E HA 0.234 4.585 4.350 0.001 0.000 0.215 83 E C -2.140 174.429 176.600 -0.052 0.000 1.188 83 E CA -1.947 54.430 56.400 -0.039 0.000 1.248 83 E CB 1.554 31.234 29.700 -0.034 0.000 1.260 83 E HN 0.297 nan 8.360 nan 0.000 0.426 84 P HA -0.215 nan 4.420 nan 0.000 0.226 84 P C 1.133 178.415 177.300 -0.030 0.000 1.153 84 P CA 1.022 64.087 63.100 -0.058 0.000 0.777 84 P CB 0.329 32.000 31.700 -0.049 0.000 0.794 85 E N 0.841 121.032 120.200 -0.016 0.000 2.333 85 E HA -0.140 4.211 4.350 0.001 0.000 0.198 85 E C 1.927 178.527 176.600 -0.000 0.000 1.007 85 E CA 0.618 57.017 56.400 -0.002 0.000 0.845 85 E CB -1.320 28.381 29.700 0.002 0.000 0.766 85 E HN 0.305 nan 8.360 nan 0.000 0.507 86 L N 0.473 121.690 121.223 -0.011 0.000 2.187 86 L HA -0.144 4.197 4.340 0.001 0.000 0.213 86 L C 2.576 179.455 176.870 0.015 0.000 1.100 86 L CA 0.877 55.715 54.840 -0.003 0.000 0.765 86 L CB -0.396 41.648 42.059 -0.025 0.000 0.904 86 L HN 0.087 nan 8.230 nan 0.000 0.437 87 I N -0.192 120.382 120.570 0.007 0.000 2.286 87 I HA -0.296 3.874 4.170 0.001 0.000 0.248 87 I C 1.884 178.034 176.117 0.055 0.000 1.115 87 I CA 1.541 62.862 61.300 0.036 0.000 1.392 87 I CB -0.280 37.731 38.000 0.018 0.000 1.065 87 I HN 0.346 nan 8.210 nan 0.000 0.418 88 N N 0.332 119.054 118.700 0.036 0.000 2.207 88 N HA -0.100 4.641 4.740 0.001 0.000 0.182 88 N C 1.732 177.264 175.510 0.037 0.000 1.020 88 N CA 0.803 53.875 53.050 0.036 0.000 0.858 88 N CB 0.044 38.545 38.487 0.023 0.000 0.991 88 N HN 0.234 nan 8.380 nan 0.000 0.427 89 K N -0.121 120.298 120.400 0.032 0.000 2.001 89 K HA -0.062 4.259 4.320 0.001 0.000 0.208 89 K C -0.039 176.584 176.600 0.039 0.000 1.048 89 K CA 1.043 57.347 56.287 0.029 0.000 0.932 89 K CB 0.084 32.598 32.500 0.023 0.000 0.715 89 K HN 0.060 nan 8.250 nan 0.000 0.437 90 D N -0.635 119.797 120.400 0.054 0.000 2.656 90 D HA 0.129 4.769 4.640 0.001 0.000 0.303 90 D C -2.064 174.303 176.300 0.111 0.000 1.199 90 D CA -1.984 52.055 54.000 0.066 0.000 0.797 90 D CB 0.929 41.768 40.800 0.064 0.000 1.170 90 D HN -0.135 nan 8.370 nan 0.000 0.509 91 P HA -0.127 nan 4.420 nan 0.000 0.218 91 P C 0.396 177.911 177.300 0.357 0.000 1.148 91 P CA 1.050 64.287 63.100 0.228 0.000 0.822 91 P CB 0.479 32.307 31.700 0.213 0.000 0.784 92 E N -0.965 119.287 120.200 0.087 0.000 2.558 92 E HA 0.276 4.627 4.350 0.001 0.000 0.205 92 E C 1.114 177.534 176.600 -0.301 0.000 1.006 92 E CA -0.181 56.006 56.400 -0.356 0.000 0.961 92 E CB 0.608 29.986 29.700 -0.537 0.000 1.044 92 E HN 0.246 nan 8.360 nan 0.000 0.465 93 G N 0.338 109.160 108.800 0.036 0.000 3.009 93 G HA2 -0.110 3.851 3.960 0.001 0.000 0.193 93 G HA3 -0.110 3.851 3.960 0.001 0.000 0.193 93 G C 0.609 175.697 174.900 0.314 0.000 1.636 93 G CA -0.151 45.001 45.100 0.087 0.000 0.832 93 G HN 0.028 nan 8.290 nan 0.000 0.795 94 E N 0.569 120.917 120.200 0.247 0.000 2.409 94 E HA 0.048 4.398 4.350 0.001 0.000 0.198 94 E C 2.163 178.878 176.600 0.192 0.000 1.024 94 E CA 1.205 57.781 56.400 0.293 0.000 0.861 94 E CB -0.304 29.486 29.700 0.151 0.000 0.788 94 E HN 0.566 nan 8.360 nan 0.000 0.521 95 G N 0.606 109.514 108.800 0.179 0.000 3.314 95 G HA2 0.048 4.008 3.960 0.001 0.000 0.238 95 G HA3 0.048 4.008 3.960 0.001 0.000 0.238 95 G C 0.564 175.516 174.900 0.087 0.000 1.184 95 G CA -0.166 44.969 45.100 0.059 0.000 0.806 95 G HN 0.496 nan 8.290 nan 0.000 0.536 96 W N 0.226 121.631 121.300 0.176 0.000 2.253 96 W HA 0.178 4.839 4.660 0.001 0.000 0.348 96 W C -0.173 176.319 176.519 -0.045 0.000 1.267 96 W CA -0.629 56.783 57.345 0.112 0.000 1.298 96 W CB 0.292 29.852 29.460 0.167 0.000 1.181 96 W HN -0.031 nan 8.180 nan 0.000 0.585 97 L N 2.030 123.205 121.223 -0.080 0.000 2.265 97 L HA 0.203 4.543 4.340 0.001 0.000 0.195 97 L C 0.460 177.348 176.870 0.030 0.000 1.083 97 L CA 0.751 55.505 54.840 -0.144 0.000 0.798 97 L CB -0.455 41.575 42.059 -0.049 0.000 0.989 97 L HN 0.508 nan 8.230 nan 0.000 0.472 98 F N -2.213 117.834 119.950 0.162 0.000 2.685 98 F HA 0.660 5.187 4.527 0.000 0.000 0.315 98 F C -0.799 175.172 175.800 0.284 0.000 1.126 98 F CA -1.415 56.736 58.000 0.253 0.000 0.950 98 F CB 1.185 40.218 39.000 0.055 0.000 1.360 98 F HN -0.313 nan 8.300 nan 0.000 0.469 102 I N 1.661 122.248 120.570 0.028 0.000 2.638 102 I HA 0.361 4.531 4.170 0.001 0.000 0.286 102 I C 0.800 176.929 176.117 0.021 0.000 1.088 102 I CA 0.199 61.515 61.300 0.025 0.000 1.397 102 I CB 1.631 39.642 38.000 0.019 0.000 1.414 102 I HN 0.479 nan 8.210 nan 0.000 0.566 103 S N 1.419 117.130 115.700 0.019 0.000 2.505 103 S HA 0.170 4.640 4.470 0.001 0.000 0.216 103 S C 0.183 174.790 174.600 0.013 0.000 1.018 103 S CA -0.055 58.154 58.200 0.015 0.000 0.911 103 S CB -0.077 63.131 63.200 0.013 0.000 0.818 103 S HN 0.835 nan 8.310 nan 0.000 0.497 104 D N 0.840 121.248 120.400 0.013 0.000 2.336 104 D HA 0.387 5.028 4.640 0.001 0.000 0.248 104 D C 0.120 176.426 176.300 0.010 0.000 1.326 104 D CA -0.240 53.766 54.000 0.010 0.000 0.973 104 D CB 1.526 42.331 40.800 0.008 0.000 1.255 104 D HN -0.095 nan 8.370 nan 0.000 0.558 105 E N 1.331 121.538 120.200 0.011 0.000 2.160 105 E HA -0.018 4.332 4.350 0.001 0.000 0.195 105 E C 2.138 178.744 176.600 0.009 0.000 0.991 105 E CA 1.177 57.584 56.400 0.011 0.000 0.810 105 E CB -0.037 29.672 29.700 0.015 0.000 0.742 105 E HN 0.590 nan 8.360 nan 0.000 0.466 106 G N 0.822 109.627 108.800 0.008 0.000 2.462 106 G HA2 -0.319 3.642 3.960 0.001 0.000 0.220 106 G HA3 -0.319 3.642 3.960 0.001 0.000 0.220 106 G C 1.265 176.168 174.900 0.005 0.000 1.121 106 G CA 0.662 45.766 45.100 0.006 0.000 0.758 106 G HN 0.274 nan 8.290 nan 0.000 0.559 107 E N -0.218 119.985 120.200 0.004 0.000 2.265 107 E HA -0.006 4.345 4.350 0.001 0.000 0.196 107 E C 2.398 178.998 176.600 -0.000 0.000 0.996 107 E CA 0.109 56.510 56.400 0.002 0.000 0.832 107 E CB -0.126 29.576 29.700 0.004 0.000 0.756 107 E HN 0.431 nan 8.360 nan 0.000 0.491 108 L N 1.031 122.254 121.223 0.001 0.000 2.131 108 L HA -0.180 4.161 4.340 0.001 0.000 0.210 108 L C 2.033 178.904 176.870 0.002 0.000 1.092 108 L CA 0.793 55.632 54.840 -0.002 0.000 0.759 108 L CB -0.173 41.886 42.059 -0.001 0.000 0.903 108 L HN 0.045 nan 8.230 nan 0.000 0.435 109 E N -0.215 119.988 120.200 0.005 0.000 2.478 109 E HA -0.140 4.211 4.350 0.001 0.000 0.198 109 E C 0.991 177.594 176.600 0.005 0.000 1.046 109 E CA 0.664 57.068 56.400 0.008 0.000 0.870 109 E CB -0.087 29.618 29.700 0.008 0.000 0.818 109 E HN 0.483 nan 8.360 nan 0.000 0.527 110 D N -0.334 120.066 120.400 0.000 0.000 2.354 110 D HA 0.088 4.729 4.640 0.001 0.000 0.209 110 D C 0.600 176.895 176.300 -0.009 0.000 1.015 110 D CA 0.142 54.139 54.000 -0.005 0.000 0.867 110 D CB 0.415 41.209 40.800 -0.009 0.000 0.933 110 D HN 0.102 nan 8.370 nan 0.000 0.520 111 L N 0.529 121.750 121.223 -0.003 0.000 2.439 111 L HA 0.336 4.676 4.340 0.001 0.000 0.259 111 L C 0.380 177.267 176.870 0.028 0.000 1.129 111 L CA -0.819 54.022 54.840 0.001 0.000 0.803 111 L CB 1.067 43.121 42.059 -0.007 0.000 1.161 111 L HN -0.230 nan 8.230 nan 0.000 0.462 112 L N 0.992 122.251 121.223 0.060 0.000 2.350 112 L HA 0.200 4.541 4.340 0.001 0.000 0.275 112 L C -0.132 176.859 176.870 0.201 0.000 1.099 112 L CA -0.748 54.160 54.840 0.113 0.000 0.808 112 L CB 1.140 43.279 42.059 0.134 0.000 1.149 112 L HN 0.658 nan 8.230 nan 0.000 0.442 113 D N 0.564 121.068 120.400 0.173 0.000 2.433 113 D HA -0.009 4.632 4.640 0.001 0.000 0.255 113 D C 0.693 177.155 176.300 0.270 0.000 1.226 113 D CA -0.472 53.655 54.000 0.211 0.000 1.015 113 D CB 0.692 41.565 40.800 0.122 0.000 1.091 113 D HN 0.557 nan 8.370 nan 0.000 0.527 114 E N -1.198 119.162 120.200 0.267 0.000 2.077 114 E HA -0.251 4.100 4.350 0.001 0.000 0.193 114 E C 1.683 178.310 176.600 0.046 0.000 0.989 114 E CA 0.778 57.259 56.400 0.135 0.000 0.800 114 E CB 0.107 29.912 29.700 0.174 0.000 0.746 114 E HN 0.470 nan 8.360 nan 0.000 0.452 115 Q N 0.403 120.242 119.800 0.066 0.000 2.030 115 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 115 Q C 2.051 178.078 176.000 0.044 0.000 0.986 115 Q CA 1.733 57.561 55.803 0.041 0.000 0.843 115 Q CB -0.301 28.461 28.738 0.040 0.000 0.904 115 Q HN 0.314 nan 8.270 nan 0.000 0.420 116 A N -0.126 122.737 122.820 0.072 0.000 1.908 116 A HA -0.226 4.094 4.320 0.001 0.000 0.218 116 A C 1.997 179.643 177.584 0.103 0.000 1.181 116 A CA 1.643 53.729 52.037 0.081 0.000 0.627 116 A CB -1.055 17.995 19.000 0.084 0.000 0.818 116 A HN 0.587 nan 8.150 nan 0.000 0.445 117 Y N 0.411 120.685 120.300 -0.043 0.000 2.200 117 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 117 Y C 2.550 178.420 175.900 -0.051 0.000 1.137 117 Y CA 2.108 60.155 58.100 -0.088 0.000 1.163 117 Y CB -0.368 37.873 38.460 -0.366 0.000 0.988 117 Y HN 0.434 nan 8.280 nan 0.000 0.518 118 Q N -0.487 119.244 119.800 -0.114 0.000 2.084 118 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 118 Q C 2.215 178.131 176.000 -0.141 0.000 0.978 118 Q CA 1.920 57.628 55.803 -0.159 0.000 0.844 118 Q CB -0.191 28.506 28.738 -0.069 0.000 0.898 118 Q HN 0.436 nan 8.270 nan 0.000 0.426 119 E N 0.389 120.551 120.200 -0.063 0.000 2.077 119 E HA -0.183 4.168 4.350 0.001 0.000 0.193 119 E C 1.460 178.030 176.600 -0.050 0.000 0.989 119 E CA 1.072 57.448 56.400 -0.040 0.000 0.800 119 E CB -0.521 29.183 29.700 0.007 0.000 0.746 119 E HN 0.485 nan 8.360 nan 0.000 0.452 120 F N 0.573 120.406 119.950 -0.194 0.000 2.095 120 F HA -0.253 4.274 4.527 0.001 0.000 0.298 120 F C 2.380 178.024 175.800 -0.261 0.000 1.104 120 F CA 1.622 59.501 58.000 -0.201 0.000 1.232 120 F CB -0.600 38.276 39.000 -0.205 0.000 0.987 120 F HN 0.204 nan 8.300 nan 0.000 0.475 121 C N 0.280 119.343 119.300 -0.394 0.000 2.476 121 C HA 0.034 4.495 4.460 0.001 0.000 0.278 121 C C 3.160 177.954 174.990 -0.327 0.000 1.274 121 C CA 0.965 59.664 59.018 -0.531 0.000 1.713 121 C CB -1.734 25.598 27.740 -0.682 0.000 2.039 121 C HN 0.628 nan 8.230 nan 0.000 0.484 122 A N 0.085 122.771 122.820 -0.224 0.000 1.933 122 A HA 0.067 4.388 4.320 0.001 0.000 0.218 122 A C 1.642 179.148 177.584 -0.131 0.000 1.175 122 A CA 2.120 54.076 52.037 -0.135 0.000 0.628 122 A CB -0.959 17.984 19.000 -0.096 0.000 0.814 122 A HN 0.705 nan 8.150 nan 0.000 0.444 123 Q N 0.000 119.700 119.800 -0.167 0.000 2.315 123 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 123 Q CA 0.000 55.713 55.803 -0.151 0.000 1.022 123 Q CB 0.000 28.656 28.738 -0.137 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481