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 3ab6_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAGGTVSQRc LScIcKMESG cRNVGcKMDM GSLScGYFQI KEAYWIDcGR DATA SEQUENCE PGSSWKScAA SSYcASLcVQ NYMKRYAKWA GcPLRcEGFA REHNGGPRGc DATA SEQUENCE KKGSTIGYWN RLQKISGcHG VQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.745 175.800 -0.092 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 1 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 2 A N 0.684 123.386 122.820 -0.197 0.000 2.466 2 A HA 0.568 5.038 4.320 0.251 0.000 0.238 2 A C 0.448 177.980 177.584 -0.087 0.000 1.074 2 A CA 0.483 52.296 52.037 -0.374 0.000 0.774 2 A CB -0.287 18.289 19.000 -0.706 0.000 1.015 2 A HN 1.138 nan 8.150 nan 0.000 0.498 3 G N -0.910 107.877 108.800 -0.021 0.000 2.528 3 G HA2 0.680 4.791 3.960 0.251 0.000 0.289 3 G HA3 0.680 4.791 3.960 0.251 0.000 0.289 3 G C 0.280 175.152 174.900 -0.047 0.000 1.192 3 G CA 0.116 45.214 45.100 -0.003 0.000 0.921 3 G HN 1.938 nan 8.290 nan 0.000 0.512 4 G N -1.470 107.303 108.800 -0.044 0.000 2.398 4 G HA2 0.394 4.505 3.960 0.251 0.000 0.251 4 G HA3 0.394 4.505 3.960 0.251 0.000 0.251 4 G C 0.871 175.727 174.900 -0.073 0.000 1.277 4 G CA 1.050 46.107 45.100 -0.072 0.000 0.927 4 G HN 1.333 nan 8.290 nan 0.000 0.477 5 T N -1.719 112.763 114.554 -0.120 0.000 3.055 5 T HA 0.263 4.763 4.350 0.251 0.000 0.265 5 T C 0.953 175.559 174.700 -0.157 0.000 1.111 5 T CA 1.258 63.304 62.100 -0.090 0.000 1.118 5 T CB -0.037 68.794 68.868 -0.062 0.000 0.909 5 T HN 0.840 nan 8.240 nan 0.000 0.501 6 V N 3.637 123.353 119.914 -0.330 0.000 2.432 6 V HA 0.453 4.723 4.120 0.251 0.000 0.275 6 V C 0.797 176.857 176.094 -0.057 0.000 1.043 6 V CA -0.953 61.157 62.300 -0.315 0.000 0.925 6 V CB 1.027 32.571 31.823 -0.465 0.000 0.985 6 V HN 0.670 nan 8.190 nan 0.000 0.466 7 S N 4.588 120.333 115.700 0.074 0.000 2.584 7 S HA 0.110 4.730 4.470 0.251 0.000 0.270 7 S C 0.887 175.534 174.600 0.078 0.000 1.346 7 S CA -0.394 57.860 58.200 0.089 0.000 1.018 7 S CB 0.972 64.249 63.200 0.127 0.000 0.899 7 S HN 0.654 nan 8.310 nan 0.000 0.542 8 Q N 1.641 121.511 119.800 0.115 0.000 2.124 8 Q HA -0.096 4.395 4.340 0.251 0.000 0.202 8 Q C 2.274 178.386 176.000 0.187 0.000 0.977 8 Q CA 1.602 57.521 55.803 0.194 0.000 0.850 8 Q CB -0.357 28.514 28.738 0.221 0.000 0.901 8 Q HN 0.765 nan 8.270 nan 0.000 0.429 9 R N -0.290 120.300 120.500 0.149 0.000 2.092 9 R HA -0.086 4.404 4.340 0.251 0.000 0.231 9 R C 2.591 178.965 176.300 0.124 0.000 1.119 9 R CA 1.245 57.429 56.100 0.140 0.000 0.970 9 R CB -0.621 29.754 30.300 0.125 0.000 0.864 9 R HN 0.281 nan 8.270 nan 0.000 0.440 10 c N 0.926 119.602 118.600 0.126 0.000 2.453 10 c HA -0.017 4.704 4.570 0.251 0.000 0.277 10 c C 2.479 176.611 174.090 0.070 0.000 1.262 10 c CA 0.626 57.044 56.329 0.147 0.000 1.718 10 c CB -0.952 41.679 42.510 0.201 0.000 2.031 10 c HN 0.447 nan 8.230 nan 0.000 0.480 11 L N 0.628 121.824 121.223 -0.046 0.000 2.083 11 L HA -0.118 4.372 4.340 0.251 0.000 0.209 11 L C 2.942 179.610 176.870 -0.336 0.000 1.083 11 L CA 1.899 56.592 54.840 -0.245 0.000 0.752 11 L CB -0.788 40.904 42.059 -0.611 0.000 0.899 11 L HN 0.456 nan 8.230 nan 0.000 0.433 12 S N -0.882 114.732 115.700 -0.144 0.000 2.368 12 S HA -0.205 4.416 4.470 0.251 0.000 0.225 12 S C 2.169 176.790 174.600 0.034 0.000 1.030 12 S CA 1.526 59.791 58.200 0.107 0.000 0.999 12 S CB -0.274 63.096 63.200 0.284 0.000 0.844 12 S HN 0.516 nan 8.310 nan 0.000 0.459 13 c N 1.038 119.661 118.600 0.039 0.000 2.446 13 c HA 0.085 4.805 4.570 0.251 0.000 0.277 13 c C 2.438 176.530 174.090 0.002 0.000 1.275 13 c CA 0.480 56.826 56.329 0.029 0.000 1.727 13 c CB -1.404 41.146 42.510 0.068 0.000 2.010 13 c HN 0.626 nan 8.230 nan 0.000 0.486 14 I N -0.119 120.470 120.570 0.031 0.000 2.252 14 I HA -0.228 4.093 4.170 0.251 0.000 0.245 14 I C 2.740 178.765 176.117 -0.154 0.000 1.102 14 I CA 1.304 62.636 61.300 0.052 0.000 1.385 14 I CB -0.572 37.503 38.000 0.124 0.000 1.064 14 I HN 0.446 nan 8.210 nan 0.000 0.414 15 c N 1.631 119.984 118.600 -0.411 0.000 2.413 15 c HA -0.184 4.536 4.570 0.251 0.000 0.276 15 c C 2.869 176.795 174.090 -0.272 0.000 1.236 15 c CA 1.275 57.163 56.329 -0.736 0.000 1.735 15 c CB -0.819 41.291 42.510 -0.666 0.000 2.031 15 c HN 0.385 nan 8.230 nan 0.000 0.474 16 K N -0.251 120.075 120.400 -0.124 0.000 2.057 16 K HA -0.196 4.275 4.320 0.251 0.000 0.207 16 K C 1.977 178.532 176.600 -0.075 0.000 1.049 16 K CA 1.842 58.091 56.287 -0.063 0.000 0.931 16 K CB -0.392 32.092 32.500 -0.027 0.000 0.714 16 K HN 0.445 nan 8.250 nan 0.000 0.440 17 M N 1.527 121.077 119.600 -0.083 0.000 2.108 17 M HA -0.165 4.465 4.480 0.251 0.000 0.261 17 M C 1.564 177.844 176.300 -0.033 0.000 1.066 17 M CA 1.773 57.017 55.300 -0.093 0.000 1.107 17 M CB -0.018 32.487 32.600 -0.159 0.000 1.356 17 M HN -0.010 nan 8.290 nan 0.000 0.406 18 E N -0.436 119.762 120.200 -0.004 0.000 2.112 18 E HA -0.006 4.494 4.350 0.251 0.000 0.190 18 E C 1.451 178.040 176.600 -0.019 0.000 0.979 18 E CA 1.484 57.908 56.400 0.040 0.000 0.814 18 E CB -0.104 29.637 29.700 0.067 0.000 0.762 18 E HN 0.715 nan 8.360 nan 0.000 0.460 19 S N -2.653 113.003 115.700 -0.072 0.000 2.976 19 S HA 0.334 4.954 4.470 0.251 0.000 0.252 19 S C 1.133 175.682 174.600 -0.085 0.000 0.940 19 S CA 0.335 58.483 58.200 -0.087 0.000 1.283 19 S CB 0.464 63.583 63.200 -0.135 0.000 1.194 19 S HN 0.232 nan 8.310 nan 0.000 0.662 20 G N 0.859 109.620 108.800 -0.064 0.000 2.168 20 G HA2 -0.348 3.762 3.960 0.251 0.000 0.257 20 G HA3 -0.348 3.762 3.960 0.251 0.000 0.257 20 G C 0.655 175.545 174.900 -0.017 0.000 0.997 20 G CA -0.037 45.038 45.100 -0.040 0.000 0.708 20 G HN 1.767 nan 8.290 nan 0.000 0.520 21 c N -1.000 117.587 118.600 -0.021 0.000 3.690 21 c HA -0.098 4.623 4.570 0.251 0.000 0.295 21 c C 0.859 175.033 174.090 0.140 0.000 1.283 21 c CA 1.363 57.756 56.329 0.107 0.000 2.212 21 c CB -2.126 40.483 42.510 0.166 0.000 1.407 21 c HN 0.830 nan 8.230 nan 0.000 0.595 22 R N 0.759 121.148 120.500 -0.184 0.000 2.774 22 R HA 0.392 4.882 4.340 0.251 0.000 0.272 22 R C -0.407 175.291 176.300 -1.003 0.000 1.000 22 R CA -0.829 55.022 56.100 -0.414 0.000 0.906 22 R CB 0.571 30.754 30.300 -0.195 0.000 1.227 22 R HN 0.280 nan 8.270 nan 0.000 0.468 23 N N 1.522 119.650 118.700 -0.954 0.000 2.739 23 N HA 0.007 4.898 4.740 0.251 0.000 0.266 23 N C 0.678 175.980 175.510 -0.346 0.000 1.168 23 N CA -0.258 52.355 53.050 -0.729 0.000 1.055 23 N CB 0.683 38.976 38.487 -0.324 0.000 1.393 23 N HN 0.529 nan 8.380 nan 0.000 0.514 24 V N 0.608 120.338 119.914 -0.307 0.000 3.573 24 V HA 0.398 4.669 4.120 0.251 0.000 0.270 24 V C 1.213 177.227 176.094 -0.133 0.000 1.221 24 V CA 0.469 62.661 62.300 -0.179 0.000 1.163 24 V CB -1.318 30.417 31.823 -0.146 0.000 0.847 24 V HN 0.599 nan 8.190 nan 0.000 0.468 25 G N -0.497 108.218 108.800 -0.141 0.000 2.584 25 G HA2 -0.207 3.903 3.960 0.251 0.000 0.229 25 G HA3 -0.207 3.903 3.960 0.251 0.000 0.229 25 G C -0.227 174.604 174.900 -0.115 0.000 1.320 25 G CA -0.387 44.639 45.100 -0.125 0.000 0.891 25 G HN 0.847 nan 8.290 nan 0.000 0.573 26 c N -0.007 118.525 118.600 -0.114 0.000 2.399 26 c HA 0.921 5.642 4.570 0.251 0.000 0.348 26 c C 0.444 174.506 174.090 -0.046 0.000 1.183 26 c CA -0.428 55.847 56.329 -0.090 0.000 2.023 26 c CB 1.511 43.941 42.510 -0.133 0.000 2.361 26 c HN 0.958 nan 8.230 nan 0.000 0.521 27 K N 1.219 121.612 120.400 -0.012 0.000 2.498 27 K HA 0.541 5.011 4.320 0.251 0.000 0.254 27 K C -1.265 175.351 176.600 0.026 0.000 0.933 27 K CA -0.606 55.682 56.287 0.002 0.000 0.806 27 K CB 1.479 33.981 32.500 0.003 0.000 1.301 27 K HN 0.667 nan 8.250 nan 0.000 0.432 28 M N 3.406 123.021 119.600 0.025 0.000 2.184 28 M HA 0.163 4.794 4.480 0.251 0.000 0.351 28 M C -1.185 175.136 176.300 0.034 0.000 1.395 28 M CA 0.395 55.717 55.300 0.037 0.000 1.117 28 M CB 0.229 32.846 32.600 0.029 0.000 1.708 28 M HN 0.497 nan 8.290 nan 0.000 0.468 29 D N 5.286 125.711 120.400 0.041 0.000 2.542 29 D HA 0.404 5.194 4.640 0.251 0.000 0.252 29 D C -0.577 175.740 176.300 0.028 0.000 1.222 29 D CA -0.007 54.013 54.000 0.033 0.000 0.895 29 D CB 0.423 41.243 40.800 0.032 0.000 1.207 29 D HN 0.787 nan 8.370 nan 0.000 0.558 30 M N 3.471 123.085 119.600 0.024 0.000 2.212 30 M HA -0.236 4.394 4.480 0.251 0.000 0.193 30 M C 1.012 177.324 176.300 0.020 0.000 0.493 30 M CA 1.116 56.428 55.300 0.019 0.000 0.427 30 M CB -1.312 31.297 32.600 0.015 0.000 1.120 30 M HN 0.850 nan 8.290 nan 0.000 0.929 31 G N -1.152 107.662 108.800 0.024 0.000 2.232 31 G HA2 -0.198 3.913 3.960 0.251 0.000 0.226 31 G HA3 -0.198 3.913 3.960 0.251 0.000 0.226 31 G C -0.009 174.911 174.900 0.034 0.000 0.996 31 G CA 0.409 45.524 45.100 0.025 0.000 0.626 31 G HN 1.479 nan 8.290 nan 0.000 0.509 32 S N -0.791 114.936 115.700 0.044 0.000 2.596 32 S HA 0.753 5.373 4.470 0.251 0.000 0.270 32 S C -0.510 174.154 174.600 0.107 0.000 1.155 32 S CA -0.939 57.303 58.200 0.070 0.000 0.827 32 S CB 1.793 65.021 63.200 0.047 0.000 1.130 32 S HN 0.802 nan 8.310 nan 0.000 0.467 33 L N 2.032 123.366 121.223 0.184 0.000 2.416 33 L HA 0.465 4.956 4.340 0.251 0.000 0.272 33 L C 0.080 177.124 176.870 0.290 0.000 1.161 33 L CA -0.119 54.850 54.840 0.217 0.000 0.845 33 L CB 1.189 43.398 42.059 0.249 0.000 1.119 33 L HN 0.730 nan 8.230 nan 0.000 0.464 34 S N 1.427 117.232 115.700 0.174 0.000 2.473 34 S HA 0.576 5.197 4.470 0.251 0.000 0.307 34 S C -0.745 173.914 174.600 0.098 0.000 1.094 34 S CA -0.640 57.657 58.200 0.162 0.000 1.070 34 S CB 1.403 64.649 63.200 0.077 0.000 1.019 34 S HN 0.581 nan 8.310 nan 0.000 0.480 35 c N 1.802 120.465 118.600 0.104 0.000 2.707 35 c HA 0.984 5.705 4.570 0.251 0.000 0.313 35 c C 1.070 175.167 174.090 0.013 0.000 1.209 35 c CA -0.147 56.161 56.329 -0.035 0.000 1.635 35 c CB 0.516 42.863 42.510 -0.273 0.000 2.206 35 c HN 1.265 nan 8.230 nan 0.000 0.485 36 G N 0.784 109.561 108.800 -0.038 0.000 2.645 36 G HA2 -0.276 3.835 3.960 0.251 0.000 0.246 36 G HA3 -0.276 3.835 3.960 0.251 0.000 0.246 36 G C 0.084 175.000 174.900 0.027 0.000 1.322 36 G CA 0.734 45.833 45.100 -0.003 0.000 0.898 36 G HN 0.786 nan 8.290 nan 0.000 0.573 37 Y N -0.591 119.754 120.300 0.074 0.000 2.102 37 Y HA -0.063 4.637 4.550 0.249 0.000 0.280 37 Y C 2.541 178.339 175.900 -0.170 0.000 1.178 37 Y CA 2.884 60.978 58.100 -0.010 0.000 1.146 37 Y CB -0.288 38.233 38.460 0.102 0.000 0.968 37 Y HN 0.353 nan 8.280 nan 0.000 0.504 38 F N -0.890 119.194 119.950 0.224 0.000 2.653 38 F HA 0.171 4.846 4.527 0.247 0.000 0.304 38 F C 0.416 176.321 175.800 0.174 0.000 1.092 38 F CA -0.375 57.722 58.000 0.163 0.000 1.279 38 F CB 0.061 39.119 39.000 0.097 0.000 1.044 38 F HN -0.161 nan 8.300 nan 0.000 0.564 39 Q N 1.137 121.066 119.800 0.215 0.000 2.443 39 Q HA -0.208 4.282 4.340 0.251 0.000 0.337 39 Q C -0.294 175.748 176.000 0.070 0.000 1.401 39 Q CA 0.661 56.538 55.803 0.123 0.000 0.943 39 Q CB -1.814 26.980 28.738 0.094 0.000 1.177 39 Q HN 0.485 nan 8.270 nan 0.000 0.394 40 I N 0.841 121.483 120.570 0.119 0.000 2.441 40 I HA 0.096 4.416 4.170 0.251 0.000 0.287 40 I C 1.108 177.393 176.117 0.279 0.000 1.049 40 I CA 0.001 61.318 61.300 0.030 0.000 1.381 40 I CB 0.775 38.871 38.000 0.159 0.000 1.409 40 I HN -0.055 nan 8.210 nan 0.000 0.523 41 K N 4.342 124.805 120.400 0.106 0.000 2.090 41 K HA 0.137 4.607 4.320 0.251 0.000 0.250 41 K C 0.940 177.395 176.600 -0.241 0.000 1.004 41 K CA -0.536 55.814 56.287 0.105 0.000 0.919 41 K CB 1.168 33.672 32.500 0.005 0.000 1.045 41 K HN 0.555 nan 8.250 nan 0.000 0.471 42 E N 1.203 120.823 120.200 -0.967 0.000 2.110 42 E HA -0.232 4.269 4.350 0.251 0.000 0.193 42 E C 1.664 178.030 176.600 -0.391 0.000 0.988 42 E CA 1.407 56.944 56.400 -1.439 0.000 0.804 42 E CB 0.032 28.774 29.700 -1.597 0.000 0.745 42 E HN 0.691 nan 8.360 nan 0.000 0.458 43 A N 0.289 122.989 122.820 -0.201 0.000 1.902 43 A HA -0.211 4.260 4.320 0.251 0.000 0.217 43 A C 2.043 179.688 177.584 0.103 0.000 1.181 43 A CA 1.491 53.511 52.037 -0.028 0.000 0.623 43 A CB -0.959 18.036 19.000 -0.007 0.000 0.818 43 A HN 0.573 nan 8.150 nan 0.000 0.443 44 Y N -1.446 118.850 120.300 -0.006 0.000 2.181 44 Y HA -0.228 4.471 4.550 0.249 0.000 0.288 44 Y C 2.156 178.146 175.900 0.151 0.000 1.146 44 Y CA 1.953 60.087 58.100 0.056 0.000 1.164 44 Y CB -0.513 37.863 38.460 -0.140 0.000 0.982 44 Y HN 0.536 nan 8.280 nan 0.000 0.515 45 W N 0.731 122.137 121.300 0.177 0.000 2.358 45 W HA -0.215 4.595 4.660 0.249 0.000 0.303 45 W C 1.971 178.523 176.519 0.055 0.000 1.208 45 W CA 2.331 59.759 57.345 0.138 0.000 1.274 45 W CB -0.524 28.972 29.460 0.059 0.000 1.138 45 W HN 0.101 nan 8.180 nan 0.000 0.515 46 I N 0.443 120.994 120.570 -0.032 0.000 2.179 46 I HA -0.306 4.014 4.170 0.251 0.000 0.242 46 I C 1.936 177.924 176.117 -0.215 0.000 1.088 46 I CA 1.843 63.005 61.300 -0.229 0.000 1.357 46 I CB -0.660 37.298 38.000 -0.071 0.000 1.051 46 I HN -0.152 nan 8.210 nan 0.000 0.409 47 D N 0.447 120.799 120.400 -0.080 0.000 2.218 47 D HA -0.156 4.634 4.640 0.251 0.000 0.204 47 D C 1.968 178.160 176.300 -0.180 0.000 0.976 47 D CA 1.197 55.142 54.000 -0.093 0.000 0.853 47 D CB -0.295 40.558 40.800 0.088 0.000 0.939 47 D HN 0.519 nan 8.370 nan 0.000 0.481 48 c N -1.428 117.096 118.600 -0.127 0.000 2.578 48 c HA 0.653 5.374 4.570 0.251 0.000 0.285 48 c C 1.663 175.622 174.090 -0.218 0.000 1.297 48 c CA 0.013 56.260 56.329 -0.137 0.000 1.690 48 c CB -0.692 41.820 42.510 0.004 0.000 1.773 48 c HN 0.355 nan 8.230 nan 0.000 0.594 49 G N 0.715 109.333 108.800 -0.303 0.000 2.144 49 G HA2 -0.212 3.898 3.960 0.251 0.000 0.218 49 G HA3 -0.212 3.898 3.960 0.251 0.000 0.218 49 G C 0.312 174.943 174.900 -0.449 0.000 0.988 49 G CA -0.118 44.794 45.100 -0.313 0.000 0.659 49 G HN 0.688 nan 8.290 nan 0.000 0.522 50 R N -1.345 118.639 120.500 -0.860 0.000 3.251 50 R HA -0.157 4.333 4.340 0.251 0.000 0.249 50 R C -1.946 174.024 176.300 -0.549 0.000 0.949 50 R CA 0.934 56.148 56.100 -1.477 0.000 0.645 50 R CB -1.682 28.011 30.300 -1.012 0.000 1.065 50 R HN 0.576 nan 8.270 nan 0.000 0.452 51 P HA 0.247 nan 4.420 nan 0.000 0.274 51 P C 0.807 178.384 177.300 0.461 0.000 1.246 51 P CA 1.008 64.200 63.100 0.154 0.000 0.795 51 P CB 0.976 32.762 31.700 0.143 0.000 1.006 52 G N 1.043 110.032 108.800 0.315 0.000 2.782 52 G HA2 -0.207 3.904 3.960 0.251 0.000 0.228 52 G HA3 -0.207 3.904 3.960 0.251 0.000 0.228 52 G C 0.874 175.951 174.900 0.296 0.000 1.372 52 G CA 0.122 45.404 45.100 0.302 0.000 0.862 52 G HN 0.628 nan 8.290 nan 0.000 0.547 53 S N -1.086 114.739 115.700 0.208 0.000 2.461 53 S HA 0.438 5.058 4.470 0.251 0.000 0.228 53 S C 1.118 175.831 174.600 0.188 0.000 1.005 53 S CA 1.718 60.020 58.200 0.169 0.000 0.942 53 S CB -0.258 63.001 63.200 0.099 0.000 0.776 53 S HN 2.559 nan 8.310 nan 0.000 0.514 54 S N -1.508 114.290 115.700 0.163 0.000 2.627 54 S HA 0.320 4.941 4.470 0.251 0.000 0.268 54 S C -0.224 174.089 174.600 -0.478 0.000 1.130 54 S CA -0.416 57.764 58.200 -0.033 0.000 0.819 54 S CB -0.354 62.806 63.200 -0.068 0.000 1.100 54 S HN 0.282 nan 8.310 nan 0.000 0.465 55 W N 2.258 122.668 121.300 -1.484 0.000 2.333 55 W HA 0.025 4.835 4.660 0.249 0.000 0.316 55 W C 1.681 177.747 176.519 -0.754 0.000 1.215 55 W CA 2.156 58.376 57.345 -1.875 0.000 1.278 55 W CB -0.705 27.934 29.460 -1.367 0.000 1.154 55 W HN 0.843 nan 8.180 nan 0.000 0.486 56 K N 0.002 119.937 120.400 -0.775 0.000 2.155 56 K HA -0.123 4.347 4.320 0.251 0.000 0.203 56 K C 2.496 178.891 176.600 -0.341 0.000 1.052 56 K CA 1.436 57.287 56.287 -0.725 0.000 0.948 56 K CB -0.514 31.589 32.500 -0.661 0.000 0.728 56 K HN 0.137 nan 8.250 nan 0.000 0.448 57 S N 0.713 116.279 115.700 -0.224 0.000 2.371 57 S HA -0.171 4.449 4.470 0.251 0.000 0.224 57 S C 2.211 176.810 174.600 -0.001 0.000 1.029 57 S CA 1.164 59.317 58.200 -0.078 0.000 0.978 57 S CB -0.431 62.753 63.200 -0.027 0.000 0.833 57 S HN 0.523 nan 8.310 nan 0.000 0.466 58 c N 1.684 120.292 118.600 0.012 0.000 2.432 58 c HA 0.141 4.862 4.570 0.251 0.000 0.277 58 c C 2.993 177.180 174.090 0.161 0.000 1.249 58 c CA 1.117 57.539 56.329 0.154 0.000 1.725 58 c CB -1.760 40.940 42.510 0.317 0.000 2.028 58 c HN 0.676 nan 8.230 nan 0.000 0.477 59 A N 0.104 122.966 122.820 0.071 0.000 1.978 59 A HA 0.108 4.579 4.320 0.251 0.000 0.220 59 A C 2.287 179.991 177.584 0.200 0.000 1.170 59 A CA 2.016 54.130 52.037 0.129 0.000 0.636 59 A CB -0.923 18.053 19.000 -0.041 0.000 0.810 59 A HN 0.929 nan 8.150 nan 0.000 0.448 60 A N -1.002 121.893 122.820 0.124 0.000 2.238 60 A HA 0.345 4.816 4.320 0.251 0.000 0.208 60 A C 1.218 179.020 177.584 0.363 0.000 1.177 60 A CA 0.837 52.990 52.037 0.193 0.000 0.804 60 A CB -0.341 18.692 19.000 0.055 0.000 0.823 60 A HN 0.475 nan 8.150 nan 0.000 0.482 61 S N -0.210 115.661 115.700 0.286 0.000 2.433 61 S HA 0.362 4.982 4.470 0.251 0.000 0.310 61 S C 1.350 175.989 174.600 0.064 0.000 1.097 61 S CA 0.090 58.399 58.200 0.181 0.000 1.103 61 S CB 1.097 64.398 63.200 0.168 0.000 0.992 61 S HN 0.601 nan 8.310 nan 0.000 0.469 62 S N 4.760 120.247 115.700 -0.355 0.000 2.382 62 S HA -0.172 4.448 4.470 0.251 0.000 0.228 62 S C 1.573 176.232 174.600 0.098 0.000 1.027 62 S CA 0.984 58.952 58.200 -0.388 0.000 0.991 62 S CB -0.870 61.915 63.200 -0.692 0.000 0.823 62 S HN 0.873 nan 8.310 nan 0.000 0.469 63 Y N 1.059 121.353 120.300 -0.010 0.000 2.184 63 Y HA -0.073 4.628 4.550 0.252 0.000 0.290 63 Y C 2.958 178.904 175.900 0.076 0.000 1.129 63 Y CA 1.190 59.321 58.100 0.052 0.000 1.144 63 Y CB -0.963 37.504 38.460 0.011 0.000 0.995 63 Y HN 0.466 nan 8.280 nan 0.000 0.513 64 c N 0.350 119.095 118.600 0.242 0.000 2.432 64 c HA -0.118 4.602 4.570 0.251 0.000 0.277 64 c C 2.969 177.126 174.090 0.112 0.000 1.249 64 c CA 1.474 57.922 56.329 0.199 0.000 1.725 64 c CB -1.712 40.950 42.510 0.254 0.000 2.028 64 c HN 0.711 nan 8.230 nan 0.000 0.477 65 A N 0.739 123.644 122.820 0.141 0.000 1.908 65 A HA -0.162 4.309 4.320 0.251 0.000 0.218 65 A C 2.367 179.793 177.584 -0.263 0.000 1.181 65 A CA 2.694 54.797 52.037 0.110 0.000 0.627 65 A CB -1.080 18.139 19.000 0.365 0.000 0.818 65 A HN 0.882 nan 8.150 nan 0.000 0.445 66 S N -0.518 114.964 115.700 -0.362 0.000 2.402 66 S HA -0.098 4.522 4.470 0.251 0.000 0.229 66 S C 1.808 176.166 174.600 -0.404 0.000 1.021 66 S CA 1.280 59.108 58.200 -0.620 0.000 0.974 66 S CB -0.548 62.502 63.200 -0.250 0.000 0.800 66 S HN 0.409 nan 8.310 nan 0.000 0.484 67 L N 1.698 122.727 121.223 -0.323 0.000 2.093 67 L HA 0.047 4.537 4.340 0.251 0.000 0.208 67 L C 2.667 179.468 176.870 -0.115 0.000 1.085 67 L CA 1.388 56.083 54.840 -0.242 0.000 0.755 67 L CB -1.273 40.666 42.059 -0.200 0.000 0.904 67 L HN 0.599 nan 8.230 nan 0.000 0.435 68 c N -1.589 116.992 118.600 -0.032 0.000 2.432 68 c HA -0.142 4.579 4.570 0.251 0.000 0.277 68 c C 2.695 176.860 174.090 0.125 0.000 1.249 68 c CA 1.178 57.566 56.329 0.098 0.000 1.725 68 c CB -0.886 41.789 42.510 0.275 0.000 2.028 68 c HN 0.467 nan 8.230 nan 0.000 0.477 69 V N 1.092 121.019 119.914 0.022 0.000 2.343 69 V HA -0.236 4.034 4.120 0.251 0.000 0.247 69 V C 2.760 178.830 176.094 -0.040 0.000 1.051 69 V CA 2.094 64.421 62.300 0.045 0.000 1.036 69 V CB -0.830 30.796 31.823 -0.328 0.000 0.654 69 V HN 0.570 nan 8.190 nan 0.000 0.451 70 Q N 0.058 119.763 119.800 -0.158 0.000 2.096 70 Q HA -0.195 4.295 4.340 0.251 0.000 0.204 70 Q C 2.192 178.114 176.000 -0.129 0.000 0.982 70 Q CA 1.553 57.247 55.803 -0.182 0.000 0.850 70 Q CB -0.598 28.030 28.738 -0.183 0.000 0.901 70 Q HN 0.640 nan 8.270 nan 0.000 0.422 71 N N -0.036 118.610 118.700 -0.091 0.000 2.188 71 N HA -0.141 4.749 4.740 0.251 0.000 0.184 71 N C 1.623 177.060 175.510 -0.123 0.000 1.018 71 N CA 0.808 53.793 53.050 -0.108 0.000 0.858 71 N CB -0.494 37.931 38.487 -0.104 0.000 0.989 71 N HN 0.301 nan 8.380 nan 0.000 0.426 72 Y N 1.108 121.289 120.300 -0.197 0.000 2.181 72 Y HA -0.111 4.588 4.550 0.249 0.000 0.288 72 Y C 2.146 177.985 175.900 -0.102 0.000 1.146 72 Y CA 1.409 59.369 58.100 -0.233 0.000 1.164 72 Y CB 0.026 38.242 38.460 -0.407 0.000 0.982 72 Y HN -0.065 nan 8.280 nan 0.000 0.515 73 M N -0.291 119.361 119.600 0.088 0.000 2.200 73 M HA -0.118 4.512 4.480 0.251 0.000 0.265 73 M C 2.074 178.360 176.300 -0.023 0.000 1.066 73 M CA 1.393 56.728 55.300 0.058 0.000 1.127 73 M CB -1.002 31.478 32.600 -0.201 0.000 1.379 73 M HN 0.085 nan 8.290 nan 0.000 0.420 74 K N 0.607 120.940 120.400 -0.111 0.000 2.097 74 K HA -0.120 4.351 4.320 0.251 0.000 0.206 74 K C 2.130 178.635 176.600 -0.159 0.000 1.049 74 K CA 1.337 57.559 56.287 -0.109 0.000 0.933 74 K CB -0.180 32.243 32.500 -0.128 0.000 0.717 74 K HN 0.254 nan 8.250 nan 0.000 0.442 75 R N -1.588 118.729 120.500 -0.305 0.000 2.075 75 R HA -0.074 4.416 4.340 0.251 0.000 0.226 75 R C 1.189 177.157 176.300 -0.554 0.000 1.114 75 R CA 1.374 57.148 56.100 -0.544 0.000 0.972 75 R CB -0.035 29.731 30.300 -0.889 0.000 0.869 75 R HN 0.226 nan 8.270 nan 0.000 0.437 76 Y N -0.929 119.243 120.300 -0.213 0.000 2.535 76 Y HA 0.396 5.095 4.550 0.249 0.000 0.264 76 Y C 1.994 178.019 175.900 0.209 0.000 1.087 76 Y CA -0.043 58.048 58.100 -0.016 0.000 1.285 76 Y CB -0.273 38.072 38.460 -0.192 0.000 1.200 76 Y HN 0.116 nan 8.280 nan 0.000 0.514 77 A N 1.974 124.981 122.820 0.311 0.000 1.852 77 A HA -0.310 4.161 4.320 0.251 0.000 0.217 77 A C 2.278 179.986 177.584 0.208 0.000 1.215 77 A CA 2.903 55.117 52.037 0.295 0.000 0.641 77 A CB -0.788 18.463 19.000 0.419 0.000 0.838 77 A HN 0.489 nan 8.150 nan 0.000 0.450 78 K N -1.970 118.542 120.400 0.186 0.000 2.148 78 K HA -0.215 4.256 4.320 0.251 0.000 0.204 78 K C 1.969 178.647 176.600 0.129 0.000 1.050 78 K CA 1.635 57.994 56.287 0.119 0.000 0.942 78 K CB -0.501 32.059 32.500 0.101 0.000 0.724 78 K HN 0.652 nan 8.250 nan 0.000 0.446 79 W N 2.480 123.793 121.300 0.021 0.000 2.338 79 W HA -0.123 4.687 4.660 0.250 0.000 0.304 79 W C 1.997 178.530 176.519 0.023 0.000 1.212 79 W CA 2.316 59.673 57.345 0.019 0.000 1.264 79 W CB -0.182 29.298 29.460 0.033 0.000 1.142 79 W HN 0.171 nan 8.180 nan 0.000 0.512 80 A N -0.008 122.762 122.820 -0.084 0.000 2.208 80 A HA 0.364 4.835 4.320 0.251 0.000 0.209 80 A C 1.749 179.195 177.584 -0.230 0.000 1.161 80 A CA 1.035 52.865 52.037 -0.345 0.000 0.782 80 A CB -1.124 17.841 19.000 -0.059 0.000 0.816 80 A HN 1.004 nan 8.150 nan 0.000 0.477 81 G N -1.389 107.330 108.800 -0.135 0.000 2.160 81 G HA2 -0.259 3.852 3.960 0.251 0.000 0.244 81 G HA3 -0.259 3.852 3.960 0.251 0.000 0.244 81 G C 0.191 175.037 174.900 -0.089 0.000 1.022 81 G CA 0.037 45.071 45.100 -0.110 0.000 0.741 81 G HN 0.613 nan 8.290 nan 0.000 0.508 82 c N 0.403 118.965 118.600 -0.063 0.000 2.604 82 c HA 0.506 5.226 4.570 0.251 0.000 0.396 82 c C -1.169 172.834 174.090 -0.146 0.000 1.282 82 c CA -1.178 55.094 56.329 -0.095 0.000 2.292 82 c CB 0.805 43.278 42.510 -0.062 0.000 2.633 82 c HN 0.432 nan 8.230 nan 0.000 0.620 83 P HA 0.157 nan 4.420 nan 0.000 0.271 83 P C -0.358 176.714 177.300 -0.380 0.000 1.233 83 P CA 0.252 63.210 63.100 -0.236 0.000 0.764 83 P CB 0.171 31.722 31.700 -0.249 0.000 0.825 84 L N 5.133 126.179 121.223 -0.295 0.000 2.511 84 L HA 0.173 4.663 4.340 0.251 0.000 0.239 84 L C 1.197 177.782 176.870 -0.474 0.000 1.400 84 L CA 0.220 54.833 54.840 -0.379 0.000 1.226 84 L CB -1.241 40.794 42.059 -0.041 0.000 1.475 84 L HN 0.450 nan 8.230 nan 0.000 0.428 85 R N -1.749 118.249 120.500 -0.836 0.000 2.781 85 R HA 0.304 4.794 4.340 0.251 0.000 0.268 85 R C 0.519 176.453 176.300 -0.610 0.000 1.047 85 R CA -0.911 54.901 56.100 -0.480 0.000 0.925 85 R CB 0.417 30.582 30.300 -0.225 0.000 1.246 85 R HN -0.065 nan 8.270 nan 0.000 0.456 86 c N 0.295 118.816 118.600 -0.131 0.000 2.403 86 c HA -0.131 4.590 4.570 0.251 0.000 0.277 86 c C 2.417 176.252 174.090 -0.424 0.000 1.248 86 c CA 1.932 58.258 56.329 -0.005 0.000 1.762 86 c CB -1.178 41.471 42.510 0.232 0.000 2.014 86 c HN 1.004 nan 8.230 nan 0.000 0.486 87 E N -0.243 119.434 120.200 -0.873 0.000 2.097 87 E HA -0.160 4.341 4.350 0.251 0.000 0.196 87 E C 2.163 178.251 176.600 -0.854 0.000 1.000 87 E CA 1.728 57.156 56.400 -1.621 0.000 0.804 87 E CB -0.454 28.508 29.700 -1.231 0.000 0.740 87 E HN 0.706 nan 8.360 nan 0.000 0.454 88 G N -0.282 108.156 108.800 -0.604 0.000 2.395 88 G HA2 -0.190 3.920 3.960 0.251 0.000 0.214 88 G HA3 -0.190 3.920 3.960 0.251 0.000 0.214 88 G C 1.334 176.128 174.900 -0.177 0.000 1.177 88 G CA 0.475 45.330 45.100 -0.408 0.000 0.794 88 G HN 0.297 nan 8.290 nan 0.000 0.532 89 F N 1.652 121.569 119.950 -0.054 0.000 2.134 89 F HA -0.034 4.645 4.527 0.253 0.000 0.299 89 F C 3.180 179.041 175.800 0.102 0.000 1.097 89 F CA 0.508 58.538 58.000 0.049 0.000 1.264 89 F CB -0.048 38.979 39.000 0.045 0.000 1.001 89 F HN 0.243 nan 8.300 nan 0.000 0.479 90 A N 0.654 123.625 122.820 0.253 0.000 1.902 90 A HA -0.183 4.288 4.320 0.251 0.000 0.217 90 A C 2.179 179.900 177.584 0.227 0.000 1.181 90 A CA 1.476 53.726 52.037 0.354 0.000 0.623 90 A CB -0.653 18.657 19.000 0.515 0.000 0.818 90 A HN 0.302 nan 8.150 nan 0.000 0.443 91 R N -0.608 119.953 120.500 0.100 0.000 2.092 91 R HA -0.069 4.421 4.340 0.251 0.000 0.231 91 R C 2.033 178.355 176.300 0.037 0.000 1.119 91 R CA 1.167 57.288 56.100 0.036 0.000 0.970 91 R CB -0.230 30.057 30.300 -0.021 0.000 0.864 91 R HN 0.505 nan 8.270 nan 0.000 0.440 92 E N 0.040 120.318 120.200 0.129 0.000 2.077 92 E HA -0.209 4.291 4.350 0.251 0.000 0.193 92 E C 1.843 178.578 176.600 0.225 0.000 0.989 92 E CA 1.290 57.819 56.400 0.216 0.000 0.800 92 E CB -0.263 29.650 29.700 0.354 0.000 0.746 92 E HN 0.415 nan 8.360 nan 0.000 0.452 93 H N 0.983 120.127 119.070 0.123 0.000 2.319 93 H HA -0.115 4.592 4.556 0.252 0.000 0.299 93 H C 1.926 177.168 175.328 -0.143 0.000 1.092 93 H CA 2.162 58.237 56.048 0.047 0.000 1.302 93 H CB -0.065 29.730 29.762 0.056 0.000 1.373 93 H HN 0.054 nan 8.280 nan 0.000 0.497 94 N N -0.789 117.719 118.700 -0.321 0.000 2.354 94 N HA -0.015 4.875 4.740 0.251 0.000 0.179 94 N C 1.725 177.091 175.510 -0.240 0.000 1.021 94 N CA 1.180 53.929 53.050 -0.501 0.000 0.887 94 N CB -0.132 37.742 38.487 -1.022 0.000 0.974 94 N HN 0.404 nan 8.380 nan 0.000 0.437 95 G N -1.866 106.859 108.800 -0.125 0.000 3.192 95 G HA2 0.502 4.612 3.960 0.251 0.000 0.239 95 G HA3 0.502 4.612 3.960 0.251 0.000 0.239 95 G C 0.438 175.337 174.900 -0.002 0.000 1.084 95 G CA 0.149 45.219 45.100 -0.049 0.000 0.784 95 G HN 0.617 nan 8.290 nan 0.000 0.540 96 G N -0.031 108.797 108.800 0.046 0.000 2.582 96 G HA2 -0.107 4.004 3.960 0.251 0.000 0.222 96 G HA3 -0.107 4.004 3.960 0.251 0.000 0.222 96 G C -1.643 173.320 174.900 0.106 0.000 1.311 96 G CA -0.183 44.982 45.100 0.108 0.000 0.915 96 G HN -0.022 nan 8.290 nan 0.000 0.528 97 P HA -0.116 nan 4.420 nan 0.000 0.218 97 P C 1.429 178.737 177.300 0.013 0.000 1.152 97 P CA 1.965 64.795 63.100 -0.451 0.000 0.857 97 P CB -0.056 31.224 31.700 -0.702 0.000 0.787 98 R N -1.944 118.569 120.500 0.021 0.000 2.613 98 R HA 0.265 4.755 4.340 0.251 0.000 0.361 98 R C 1.865 178.166 176.300 0.001 0.000 1.072 98 R CA 0.155 56.256 56.100 0.002 0.000 1.089 98 R CB -0.051 30.224 30.300 -0.042 0.000 1.343 98 R HN 0.148 nan 8.270 nan 0.000 0.571 99 G N 0.991 109.809 108.800 0.030 0.000 2.475 99 G HA2 -0.321 3.790 3.960 0.251 0.000 0.220 99 G HA3 -0.321 3.790 3.960 0.251 0.000 0.220 99 G C 1.514 176.417 174.900 0.006 0.000 1.125 99 G CA 1.159 46.271 45.100 0.019 0.000 0.755 99 G HN 0.562 nan 8.290 nan 0.000 0.565 100 c N -0.865 117.738 118.600 0.005 0.000 2.511 100 c HA 0.392 5.112 4.570 0.251 0.000 0.277 100 c C 1.863 175.925 174.090 -0.047 0.000 1.451 100 c CA 0.008 56.317 56.329 -0.033 0.000 1.735 100 c CB -0.287 42.192 42.510 -0.052 0.000 1.704 100 c HN 0.145 nan 8.230 nan 0.000 0.571 101 K N 0.778 121.155 120.400 -0.040 0.000 2.374 101 K HA 0.234 4.704 4.320 0.251 0.000 0.202 101 K C -0.075 176.508 176.600 -0.028 0.000 1.040 101 K CA 0.215 56.474 56.287 -0.046 0.000 1.085 101 K CB 0.263 32.722 32.500 -0.068 0.000 0.873 101 K HN 0.604 nan 8.250 nan 0.000 0.539 102 K N 0.456 120.847 120.400 -0.015 0.000 2.234 102 K HA 0.215 4.685 4.320 0.251 0.000 0.277 102 K C 1.162 177.769 176.600 0.012 0.000 1.038 102 K CA -0.233 56.053 56.287 -0.003 0.000 0.888 102 K CB 1.394 33.894 32.500 0.000 0.000 1.091 102 K HN 0.011 nan 8.250 nan 0.000 0.467 103 G N 1.202 110.011 108.800 0.014 0.000 2.462 103 G HA2 -0.275 3.836 3.960 0.251 0.000 0.220 103 G HA3 -0.275 3.836 3.960 0.251 0.000 0.220 103 G C 1.465 176.391 174.900 0.043 0.000 1.121 103 G CA 1.058 46.175 45.100 0.028 0.000 0.758 103 G HN 0.627 nan 8.290 nan 0.000 0.559 104 S N 0.889 116.612 115.700 0.037 0.000 2.374 104 S HA -0.196 4.424 4.470 0.251 0.000 0.227 104 S C 2.488 177.133 174.600 0.076 0.000 1.037 104 S CA 2.462 60.691 58.200 0.047 0.000 1.024 104 S CB -0.648 62.571 63.200 0.031 0.000 0.861 104 S HN 0.587 nan 8.310 nan 0.000 0.456 105 T N -0.784 113.815 114.554 0.075 0.000 3.148 105 T HA 0.251 4.751 4.350 0.251 0.000 0.253 105 T C 1.609 176.431 174.700 0.203 0.000 1.134 105 T CA 0.344 62.518 62.100 0.123 0.000 1.051 105 T CB -0.541 68.363 68.868 0.060 0.000 0.959 105 T HN 0.462 nan 8.240 nan 0.000 0.525 106 I N 1.579 122.244 120.570 0.158 0.000 2.286 106 I HA -0.003 4.317 4.170 0.251 0.000 0.248 106 I C 2.922 179.167 176.117 0.213 0.000 1.115 106 I CA 1.302 62.714 61.300 0.188 0.000 1.392 106 I CB -0.665 37.409 38.000 0.123 0.000 1.065 106 I HN 0.445 nan 8.210 nan 0.000 0.418 107 G N -0.134 108.768 108.800 0.169 0.000 2.402 107 G HA2 -0.321 3.790 3.960 0.251 0.000 0.216 107 G HA3 -0.321 3.790 3.960 0.251 0.000 0.216 107 G C 1.623 176.622 174.900 0.164 0.000 1.162 107 G CA 0.571 45.751 45.100 0.134 0.000 0.777 107 G HN 0.365 nan 8.290 nan 0.000 0.539 108 Y N -0.072 120.296 120.300 0.113 0.000 2.128 108 Y HA -0.195 4.506 4.550 0.251 0.000 0.284 108 Y C 2.545 178.557 175.900 0.187 0.000 1.154 108 Y CA 1.959 60.138 58.100 0.132 0.000 1.149 108 Y CB -0.306 38.243 38.460 0.148 0.000 0.976 108 Y HN 0.332 nan 8.280 nan 0.000 0.505 109 W N 1.191 122.602 121.300 0.185 0.000 2.355 109 W HA -0.276 4.514 4.660 0.217 0.000 0.309 109 W C 1.657 178.146 176.519 -0.050 0.000 1.206 109 W CA 1.653 59.041 57.345 0.071 0.000 1.284 109 W CB -0.388 29.127 29.460 0.090 0.000 1.145 109 W HN 0.171 nan 8.180 nan 0.000 0.502 110 N N 0.804 119.441 118.700 -0.104 0.000 2.166 110 N HA -0.198 4.693 4.740 0.251 0.000 0.186 110 N C 1.716 177.065 175.510 -0.267 0.000 1.019 110 N CA 1.805 54.697 53.050 -0.264 0.000 0.856 110 N CB -0.666 37.766 38.487 -0.092 0.000 0.993 110 N HN 0.176 nan 8.380 nan 0.000 0.426 111 R N 1.263 121.648 120.500 -0.192 0.000 2.075 111 R HA 0.065 4.556 4.340 0.251 0.000 0.232 111 R C 2.243 178.382 176.300 -0.267 0.000 1.126 111 R CA 0.685 56.669 56.100 -0.194 0.000 0.963 111 R CB -0.697 29.509 30.300 -0.157 0.000 0.858 111 R HN 0.239 nan 8.270 nan 0.000 0.435 112 L N 0.483 121.489 121.223 -0.361 0.000 2.042 112 L HA -0.215 4.276 4.340 0.251 0.000 0.210 112 L C 1.839 178.500 176.870 -0.348 0.000 1.076 112 L CA 1.710 56.340 54.840 -0.350 0.000 0.749 112 L CB -0.227 41.640 42.059 -0.320 0.000 0.893 112 L HN 0.365 nan 8.230 nan 0.000 0.432 113 Q N -0.323 119.156 119.800 -0.534 0.000 2.437 113 Q HA -0.194 4.297 4.340 0.251 0.000 0.210 113 Q C 1.784 177.620 176.000 -0.273 0.000 0.972 113 Q CA 1.016 56.484 55.803 -0.557 0.000 0.903 113 Q CB 0.035 28.203 28.738 -0.951 0.000 0.967 113 Q HN 0.555 nan 8.270 nan 0.000 0.486 114 K N 0.287 120.563 120.400 -0.207 0.000 2.432 114 K HA 0.066 4.537 4.320 0.251 0.000 0.196 114 K C 0.367 176.920 176.600 -0.077 0.000 1.038 114 K CA 0.177 56.403 56.287 -0.102 0.000 0.986 114 K CB 0.244 32.687 32.500 -0.095 0.000 0.782 114 K HN 0.176 nan 8.250 nan 0.000 0.485 115 I N 2.009 122.519 120.570 -0.099 0.000 2.529 115 I HA -0.052 4.268 4.170 0.251 0.000 0.284 115 I C 0.214 176.309 176.117 -0.037 0.000 1.082 115 I CA -0.156 61.104 61.300 -0.066 0.000 1.406 115 I CB 1.128 39.083 38.000 -0.075 0.000 1.405 115 I HN -0.030 nan 8.210 nan 0.000 0.548 116 S N 4.934 120.622 115.700 -0.020 0.000 2.673 116 S HA 0.091 4.712 4.470 0.251 0.000 0.308 116 S C 1.146 175.751 174.600 0.008 0.000 1.246 116 S CA 0.758 58.955 58.200 -0.004 0.000 1.077 116 S CB 0.172 63.371 63.200 -0.001 0.000 0.814 116 S HN 1.127 nan 8.310 nan 0.000 0.503 117 G N 1.872 110.682 108.800 0.017 0.000 2.179 117 G HA2 -0.285 3.826 3.960 0.251 0.000 0.260 117 G HA3 -0.285 3.826 3.960 0.251 0.000 0.260 117 G C 0.602 175.524 174.900 0.037 0.000 0.977 117 G CA 0.147 45.266 45.100 0.032 0.000 0.641 117 G HN 0.762 nan 8.290 nan 0.000 0.533 118 c N 0.742 119.349 118.600 0.013 0.000 3.038 118 c HA 0.345 5.066 4.570 0.251 0.000 0.279 118 c C 1.080 175.125 174.090 -0.074 0.000 1.276 118 c CA -0.609 55.709 56.329 -0.019 0.000 1.697 118 c CB -0.759 41.712 42.510 -0.066 0.000 2.032 118 c HN 0.607 nan 8.230 nan 0.000 0.636 119 H N 1.009 120.015 119.070 -0.106 0.000 2.929 119 H HA 0.285 4.867 4.556 0.043 0.000 0.317 119 H C 1.322 176.611 175.328 -0.066 0.000 1.031 119 H CA 1.705 57.668 56.048 -0.140 0.000 1.466 119 H CB 0.423 30.122 29.762 -0.105 0.000 1.482 119 H HN 0.527 nan 8.280 nan 0.000 0.561 120 G N 4.115 112.838 108.800 -0.128 0.000 2.187 120 G HA2 -0.280 3.831 3.960 0.251 0.000 0.261 120 G HA3 -0.280 3.831 3.960 0.251 0.000 0.261 120 G C 0.544 175.554 174.900 0.184 0.000 1.000 120 G CA 0.539 45.719 45.100 0.133 0.000 0.718 120 G HN 0.686 nan 8.290 nan 0.000 0.519 121 V N 0.153 120.165 119.914 0.163 0.000 2.763 121 V HA 0.402 4.672 4.120 0.251 0.000 0.306 121 V C 0.632 176.888 176.094 0.270 0.000 1.059 121 V CA 0.302 62.723 62.300 0.201 0.000 1.138 121 V CB 1.249 33.181 31.823 0.181 0.000 0.940 121 V HN 0.485 nan 8.190 nan 0.000 0.489 122 Q N 0.000 119.913 119.800 0.188 0.000 2.315 122 Q HA 0.000 4.491 4.340 0.251 0.000 0.214 122 Q CA 0.000 55.894 55.803 0.152 0.000 1.022 122 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481