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 1jwi_1_B DATA FIRST_RESID 3 DATA SEQUENCE GcLPDWSSYK GHcYKVFKVE KTWADAEKFc KELVNGGHLM SVNSREEGEF DATA SEQUENCE ISKLALEKMR IVLVWIGLSH FWRICPLRWT DGARLDYRAL SDEPIcFVAE DATA SEQUENCE SFHNKWIQWT cNRKKSFVcK YRV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 3 G C 0.000 174.904 174.900 0.007 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 c N 0.609 119.220 118.600 0.017 0.000 2.403 4 c HA 0.694 5.260 4.570 -0.006 0.000 0.361 4 c C 1.234 175.358 174.090 0.056 0.000 1.274 4 c CA -0.646 55.694 56.329 0.019 0.000 2.433 4 c CB 0.440 42.974 42.510 0.039 0.000 2.323 4 c HN 0.397 nan 8.230 nan 0.000 0.614 5 L N 1.795 123.022 121.223 0.007 0.000 2.453 5 L HA 0.263 4.600 4.340 -0.006 0.000 0.261 5 L C -2.054 174.960 176.870 0.238 0.000 1.179 5 L CA -1.252 53.609 54.840 0.034 0.000 0.813 5 L CB -0.090 41.896 42.059 -0.122 0.000 1.110 5 L HN 0.378 nan 8.230 nan 0.000 0.466 6 P HA -0.034 nan 4.420 nan 0.000 0.264 6 P C -0.506 176.980 177.300 0.309 0.000 1.183 6 P CA 0.452 63.684 63.100 0.220 0.000 0.763 6 P CB 0.263 32.052 31.700 0.147 0.000 0.807 7 D N -0.814 119.708 120.400 0.203 0.000 3.077 7 D HA -0.164 4.472 4.640 -0.006 0.000 0.212 7 D C -0.758 175.592 176.300 0.082 0.000 1.125 7 D CA 1.082 55.144 54.000 0.103 0.000 0.970 7 D CB -1.444 39.368 40.800 0.020 0.000 1.110 7 D HN 0.389 nan 8.370 nan 0.000 0.419 8 W N 1.073 122.410 121.300 0.062 0.000 2.496 8 W HA 0.521 5.178 4.660 -0.006 0.000 0.327 8 W C 0.777 177.357 176.519 0.102 0.000 1.086 8 W CA -0.484 56.914 57.345 0.088 0.000 1.222 8 W CB 1.407 30.944 29.460 0.129 0.000 1.304 8 W HN -0.207 nan 8.180 nan 0.000 0.547 9 S N 2.086 117.997 115.700 0.350 0.000 2.554 9 S HA 0.602 5.069 4.470 -0.006 0.000 0.278 9 S C -0.072 174.787 174.600 0.432 0.000 1.242 9 S CA -0.611 57.796 58.200 0.345 0.000 1.051 9 S CB 0.368 63.765 63.200 0.328 0.000 0.986 9 S HN 0.413 nan 8.310 nan 0.000 0.502 10 S N 3.839 119.729 115.700 0.318 0.000 2.549 10 S HA 0.681 5.147 4.470 -0.006 0.000 0.297 10 S C -1.086 173.621 174.600 0.178 0.000 1.115 10 S CA -0.652 57.696 58.200 0.247 0.000 1.059 10 S CB 1.042 64.315 63.200 0.121 0.000 1.046 10 S HN 0.865 nan 8.310 nan 0.000 0.506 11 Y N 1.040 121.328 120.300 -0.021 0.000 2.299 11 Y HA 0.308 4.854 4.550 -0.006 0.000 0.318 11 Y C -0.582 175.292 175.900 -0.044 0.000 1.205 11 Y CA -0.611 57.304 58.100 -0.307 0.000 1.106 11 Y CB 0.955 38.766 38.460 -1.082 0.000 1.246 11 Y HN 0.965 nan 8.280 nan 0.000 0.415 12 K N 4.796 124.866 120.400 -0.550 0.000 3.490 12 K HA -0.240 4.076 4.320 -0.006 0.000 0.273 12 K C 0.903 177.475 176.600 -0.047 0.000 0.916 12 K CA 1.271 57.347 56.287 -0.351 0.000 0.718 12 K CB -1.482 30.721 32.500 -0.495 0.000 1.477 12 K HN 1.382 nan 8.250 nan 0.000 0.452 13 G N -0.396 108.366 108.800 -0.064 0.000 2.162 13 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.260 13 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.260 13 G C -0.069 174.683 174.900 -0.248 0.000 0.976 13 G CA 0.707 45.738 45.100 -0.115 0.000 0.655 13 G HN 0.660 nan 8.290 nan 0.000 0.533 14 H N -1.395 117.650 119.070 -0.042 0.000 2.834 14 H HA 0.611 5.163 4.556 -0.006 0.000 0.369 14 H C -0.489 174.723 175.328 -0.194 0.000 1.174 14 H CA 0.013 55.969 56.048 -0.153 0.000 1.165 14 H CB 2.024 31.703 29.762 -0.138 0.000 1.820 14 H HN 0.229 nan 8.280 nan 0.000 0.558 15 c N 2.027 120.376 118.600 -0.419 0.000 2.456 15 c HA 0.549 5.115 4.570 -0.006 0.000 0.325 15 c C -0.730 173.289 174.090 -0.118 0.000 1.217 15 c CA -0.734 55.423 56.329 -0.287 0.000 1.687 15 c CB -0.485 41.463 42.510 -0.936 0.000 2.270 15 c HN 0.621 nan 8.230 nan 0.000 0.499 16 Y N 0.643 121.191 120.300 0.413 0.000 2.512 16 Y HA 0.670 5.216 4.550 -0.007 0.000 0.348 16 Y C -0.031 175.932 175.900 0.105 0.000 0.990 16 Y CA -0.861 57.452 58.100 0.355 0.000 1.033 16 Y CB 1.600 40.228 38.460 0.282 0.000 1.259 16 Y HN 0.555 nan 8.280 nan 0.000 0.461 17 K N 1.719 122.078 120.400 -0.069 0.000 2.588 17 K HA 0.570 4.886 4.320 -0.006 0.000 0.250 17 K C -2.137 174.180 176.600 -0.472 0.000 0.972 17 K CA -0.513 55.431 56.287 -0.571 0.000 0.821 17 K CB 1.621 33.237 32.500 -1.473 0.000 1.249 17 K HN 0.524 nan 8.250 nan 0.000 0.442 18 V N 5.027 124.651 119.914 -0.483 0.000 2.461 18 V HA 0.399 4.515 4.120 -0.006 0.000 0.275 18 V C -0.539 175.136 176.094 -0.698 0.000 1.047 18 V CA -0.246 61.802 62.300 -0.420 0.000 0.955 18 V CB 0.387 32.023 31.823 -0.312 0.000 0.988 18 V HN 0.544 nan 8.190 nan 0.000 0.471 19 F N 3.556 123.144 119.950 -0.603 0.000 2.426 19 F HA 0.426 4.949 4.527 -0.006 0.000 0.348 19 F C 1.072 176.504 175.800 -0.613 0.000 1.124 19 F CA -0.570 56.996 58.000 -0.724 0.000 1.008 19 F CB 1.789 40.036 39.000 -1.256 0.000 1.139 19 F HN 0.429 nan 8.300 nan 0.000 0.452 20 K N 2.266 122.514 120.400 -0.252 0.000 2.103 20 K HA -0.002 4.314 4.320 -0.006 0.000 0.204 20 K C 0.593 177.113 176.600 -0.133 0.000 1.052 20 K CA 0.379 56.554 56.287 -0.187 0.000 0.945 20 K CB 0.198 32.609 32.500 -0.149 0.000 0.722 20 K HN 0.432 nan 8.250 nan 0.000 0.443 21 V N 3.192 123.041 119.914 -0.108 0.000 2.584 21 V HA -0.079 4.037 4.120 -0.006 0.000 0.303 21 V C -0.724 175.386 176.094 0.027 0.000 1.035 21 V CA 0.404 62.675 62.300 -0.049 0.000 1.172 21 V CB 0.232 32.019 31.823 -0.059 0.000 0.896 21 V HN 0.277 nan 8.190 nan 0.000 0.486 22 E N 6.731 126.961 120.200 0.050 0.000 2.229 22 E HA 0.503 4.849 4.350 -0.006 0.000 0.283 22 E C -0.602 176.085 176.600 0.145 0.000 1.030 22 E CA -0.408 56.059 56.400 0.112 0.000 0.836 22 E CB 1.244 30.972 29.700 0.047 0.000 1.068 22 E HN 0.683 nan 8.360 nan 0.000 0.401 23 K N 0.797 121.334 120.400 0.228 0.000 2.466 23 K HA 0.321 4.637 4.320 -0.006 0.000 0.260 23 K C -0.367 176.387 176.600 0.256 0.000 1.011 23 K CA -0.874 55.489 56.287 0.126 0.000 0.871 23 K CB 1.779 34.233 32.500 -0.077 0.000 1.404 23 K HN 0.560 nan 8.250 nan 0.000 0.450 24 T N -2.527 112.096 114.554 0.114 0.000 2.766 24 T HA 0.008 4.354 4.350 -0.006 0.000 0.295 24 T C 0.911 175.445 174.700 -0.278 0.000 1.024 24 T CA -0.381 61.784 62.100 0.108 0.000 1.018 24 T CB 0.490 69.376 68.868 0.029 0.000 1.002 24 T HN 0.776 nan 8.240 nan 0.000 0.532 25 W N 1.385 122.109 121.300 -0.959 0.000 2.333 25 W HA -0.069 4.588 4.660 -0.005 0.000 0.316 25 W C 2.556 178.652 176.519 -0.705 0.000 1.215 25 W CA 2.354 58.827 57.345 -1.452 0.000 1.278 25 W CB -0.881 27.693 29.460 -1.477 0.000 1.154 25 W HN 0.892 nan 8.180 nan 0.000 0.486 26 A N 0.100 122.831 122.820 -0.149 0.000 1.908 26 A HA -0.266 4.050 4.320 -0.006 0.000 0.218 26 A C 1.727 179.126 177.584 -0.309 0.000 1.181 26 A CA 2.303 54.245 52.037 -0.159 0.000 0.627 26 A CB -1.148 17.868 19.000 0.027 0.000 0.818 26 A HN 0.347 nan 8.150 nan 0.000 0.445 27 D N -0.192 120.048 120.400 -0.266 0.000 2.144 27 D HA -0.021 4.615 4.640 -0.006 0.000 0.199 27 D C 2.236 178.296 176.300 -0.400 0.000 0.984 27 D CA 1.435 55.288 54.000 -0.244 0.000 0.834 27 D CB -0.383 40.319 40.800 -0.163 0.000 0.955 27 D HN 0.429 nan 8.370 nan 0.000 0.465 28 A N 0.813 123.235 122.820 -0.663 0.000 1.873 28 A HA -0.196 4.120 4.320 -0.006 0.000 0.215 28 A C 2.146 179.272 177.584 -0.762 0.000 1.186 28 A CA 1.904 53.275 52.037 -1.110 0.000 0.616 28 A CB -0.545 17.651 19.000 -1.341 0.000 0.823 28 A HN 0.179 nan 8.150 nan 0.000 0.442 29 E N 0.176 119.923 120.200 -0.755 0.000 2.085 29 E HA -0.218 4.128 4.350 -0.006 0.000 0.194 29 E C 2.061 178.468 176.600 -0.322 0.000 0.994 29 E CA 1.770 57.824 56.400 -0.576 0.000 0.801 29 E CB -0.158 29.044 29.700 -0.831 0.000 0.743 29 E HN 0.325 nan 8.360 nan 0.000 0.453 30 K N -0.092 120.137 120.400 -0.285 0.000 2.057 30 K HA -0.143 4.174 4.320 -0.006 0.000 0.207 30 K C 2.117 178.635 176.600 -0.136 0.000 1.049 30 K CA 1.372 57.554 56.287 -0.174 0.000 0.931 30 K CB -0.820 31.600 32.500 -0.133 0.000 0.714 30 K HN 0.305 nan 8.250 nan 0.000 0.440 31 F N 1.182 120.960 119.950 -0.287 0.000 2.126 31 F HA -0.298 4.226 4.527 -0.006 0.000 0.299 31 F C 2.316 178.010 175.800 -0.175 0.000 1.096 31 F CA 1.732 59.590 58.000 -0.237 0.000 1.255 31 F CB -0.425 38.392 39.000 -0.304 0.000 0.997 31 F HN 0.049 nan 8.300 nan 0.000 0.479 32 c N 0.636 119.243 118.600 0.012 0.000 2.429 32 c HA -0.143 4.423 4.570 -0.006 0.000 0.277 32 c C 2.655 176.674 174.090 -0.120 0.000 1.262 32 c CA 1.196 57.549 56.329 0.039 0.000 1.733 32 c CB -1.134 41.451 42.510 0.125 0.000 2.010 32 c HN 0.442 nan 8.230 nan 0.000 0.483 33 K N 0.955 121.231 120.400 -0.205 0.000 2.097 33 K HA -0.186 4.130 4.320 -0.006 0.000 0.206 33 K C 1.907 178.368 176.600 -0.232 0.000 1.049 33 K CA 1.909 58.032 56.287 -0.273 0.000 0.933 33 K CB -0.160 32.189 32.500 -0.252 0.000 0.717 33 K HN 0.664 nan 8.250 nan 0.000 0.442 34 E N 0.659 120.716 120.200 -0.239 0.000 2.371 34 E HA -0.110 4.236 4.350 -0.006 0.000 0.194 34 E C 1.693 178.136 176.600 -0.262 0.000 1.012 34 E CA 0.451 56.712 56.400 -0.232 0.000 0.860 34 E CB -0.127 29.439 29.700 -0.224 0.000 0.811 34 E HN 0.073 nan 8.360 nan 0.000 0.502 35 L N 0.146 121.183 121.223 -0.310 0.000 2.072 35 L HA 0.224 4.560 4.340 -0.006 0.000 0.205 35 L C 0.427 177.209 176.870 -0.146 0.000 1.079 35 L CA 1.059 55.755 54.840 -0.239 0.000 0.752 35 L CB 0.411 42.358 42.059 -0.188 0.000 0.906 35 L HN 0.194 nan 8.230 nan 0.000 0.436 36 V N -1.081 118.719 119.914 -0.190 0.000 3.120 36 V HA 0.355 4.471 4.120 -0.006 0.000 0.303 36 V C -1.046 174.858 176.094 -0.317 0.000 1.238 36 V CA -1.104 61.000 62.300 -0.326 0.000 1.008 36 V CB 1.959 33.413 31.823 -0.615 0.000 1.064 36 V HN 0.325 nan 8.190 nan 0.000 0.434 37 N N 3.286 121.791 118.700 -0.325 0.000 2.452 37 N HA 0.461 5.198 4.740 -0.006 0.000 0.266 37 N C 0.798 176.177 175.510 -0.218 0.000 1.209 37 N CA 1.816 54.724 53.050 -0.236 0.000 0.929 37 N CB 0.927 39.297 38.487 -0.194 0.000 1.063 37 N HN 1.512 nan 8.380 nan 0.000 0.472 38 G N 1.737 110.446 108.800 -0.152 0.000 2.141 38 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.242 38 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.242 38 G C 0.398 175.282 174.900 -0.025 0.000 0.982 38 G CA -0.095 44.983 45.100 -0.038 0.000 0.662 38 G HN 0.894 nan 8.290 nan 0.000 0.527 39 G N -0.462 108.225 108.800 -0.189 0.000 2.415 39 G HA2 0.591 4.548 3.960 -0.006 0.000 0.269 39 G HA3 0.591 4.548 3.960 -0.006 0.000 0.269 39 G C -0.354 174.342 174.900 -0.339 0.000 1.209 39 G CA -0.054 44.996 45.100 -0.084 0.000 0.835 39 G HN 0.493 nan 8.290 nan 0.000 0.534 40 H N 0.072 119.218 119.070 0.127 0.000 2.981 40 H HA 0.204 4.756 4.556 -0.006 0.000 0.327 40 H C -0.884 174.495 175.328 0.086 0.000 1.342 40 H CA -0.807 55.274 56.048 0.055 0.000 1.123 40 H CB 1.689 31.472 29.762 0.036 0.000 1.851 40 H HN 0.338 nan 8.280 nan 0.000 0.531 41 L N 1.679 122.986 121.223 0.141 0.000 2.483 41 L HA 0.032 4.368 4.340 -0.006 0.000 0.276 41 L C 0.942 177.907 176.870 0.159 0.000 1.213 41 L CA 0.553 55.449 54.840 0.092 0.000 0.843 41 L CB -0.047 41.944 42.059 -0.114 0.000 1.107 41 L HN 0.605 nan 8.230 nan 0.000 0.487 42 M N 3.212 122.926 119.600 0.191 0.000 2.250 42 M HA 0.117 4.593 4.480 -0.006 0.000 0.337 42 M C 0.018 176.375 176.300 0.094 0.000 1.161 42 M CA 0.267 55.672 55.300 0.176 0.000 1.088 42 M CB 0.382 33.125 32.600 0.239 0.000 1.639 42 M HN 0.789 nan 8.290 nan 0.000 0.447 43 S N 4.082 119.828 115.700 0.076 0.000 2.509 43 S HA 0.679 5.145 4.470 -0.006 0.000 0.297 43 S C -0.752 173.880 174.600 0.053 0.000 1.118 43 S CA -1.046 57.164 58.200 0.016 0.000 1.074 43 S CB 1.742 64.947 63.200 0.008 0.000 1.038 43 S HN 0.604 nan 8.310 nan 0.000 0.498 44 V N 3.075 123.006 119.914 0.028 0.000 2.313 44 V HA 0.370 4.486 4.120 -0.006 0.000 0.278 44 V C 0.140 176.364 176.094 0.216 0.000 1.017 44 V CA -0.632 61.765 62.300 0.162 0.000 0.823 44 V CB 0.416 32.402 31.823 0.272 0.000 1.010 44 V HN 1.063 nan 8.190 nan 0.000 0.443 45 N N 2.375 121.173 118.700 0.163 0.000 2.203 45 N HA 0.165 4.902 4.740 -0.006 0.000 0.207 45 N C 0.091 175.681 175.510 0.133 0.000 1.130 45 N CA 0.104 53.236 53.050 0.136 0.000 0.861 45 N CB 0.669 39.201 38.487 0.074 0.000 1.005 45 N HN 0.736 nan 8.380 nan 0.000 0.507 46 S N -1.315 114.480 115.700 0.158 0.000 2.578 46 S HA 0.232 4.698 4.470 -0.006 0.000 0.272 46 S C 0.272 174.956 174.600 0.138 0.000 1.145 46 S CA -0.994 57.283 58.200 0.129 0.000 0.835 46 S CB 2.102 65.371 63.200 0.116 0.000 1.104 46 S HN 0.094 nan 8.310 nan 0.000 0.458 47 R N 0.699 121.259 120.500 0.100 0.000 2.096 47 R HA -0.114 4.223 4.340 -0.006 0.000 0.235 47 R C 1.251 177.612 176.300 0.102 0.000 1.127 47 R CA 2.267 58.419 56.100 0.087 0.000 0.968 47 R CB -0.462 29.869 30.300 0.052 0.000 0.861 47 R HN 0.785 nan 8.270 nan 0.000 0.440 48 E N 0.455 120.727 120.200 0.120 0.000 2.110 48 E HA -0.195 4.151 4.350 -0.006 0.000 0.193 48 E C 1.767 178.455 176.600 0.146 0.000 0.988 48 E CA 1.533 58.022 56.400 0.149 0.000 0.804 48 E CB -0.090 29.730 29.700 0.199 0.000 0.745 48 E HN 0.481 nan 8.360 nan 0.000 0.458 49 E N -0.021 120.295 120.200 0.193 0.000 2.072 49 E HA -0.140 4.206 4.350 -0.006 0.000 0.191 49 E C 2.149 178.789 176.600 0.067 0.000 0.985 49 E CA 1.113 57.600 56.400 0.145 0.000 0.801 49 E CB -0.264 29.574 29.700 0.231 0.000 0.750 49 E HN 0.311 nan 8.360 nan 0.000 0.452 50 G N 0.942 109.815 108.800 0.122 0.000 2.446 50 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.217 50 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.217 50 G C 1.326 176.251 174.900 0.042 0.000 1.168 50 G CA 0.944 46.120 45.100 0.126 0.000 0.771 50 G HN 0.323 nan 8.290 nan 0.000 0.551 51 E N -0.410 119.808 120.200 0.029 0.000 2.110 51 E HA -0.112 4.235 4.350 -0.006 0.000 0.193 51 E C 2.103 178.647 176.600 -0.094 0.000 0.988 51 E CA 0.751 57.142 56.400 -0.015 0.000 0.804 51 E CB -0.238 29.471 29.700 0.013 0.000 0.745 51 E HN 0.475 nan 8.360 nan 0.000 0.458 52 F N 1.600 121.367 119.950 -0.305 0.000 2.095 52 F HA -0.227 4.296 4.527 -0.006 0.000 0.298 52 F C 2.200 177.765 175.800 -0.392 0.000 1.104 52 F CA 1.158 58.868 58.000 -0.483 0.000 1.232 52 F CB -0.219 38.154 39.000 -1.046 0.000 0.987 52 F HN -0.057 nan 8.300 nan 0.000 0.475 53 I N -0.133 120.188 120.570 -0.414 0.000 2.315 53 I HA -0.217 3.949 4.170 -0.006 0.000 0.248 53 I C 2.386 178.303 176.117 -0.333 0.000 1.117 53 I CA 1.550 62.601 61.300 -0.415 0.000 1.404 53 I CB -0.832 37.076 38.000 -0.154 0.000 1.071 53 I HN 0.125 nan 8.210 nan 0.000 0.419 54 S N 0.322 115.884 115.700 -0.229 0.000 2.368 54 S HA -0.200 4.266 4.470 -0.006 0.000 0.225 54 S C 1.975 176.427 174.600 -0.246 0.000 1.030 54 S CA 1.366 59.446 58.200 -0.199 0.000 0.999 54 S CB -0.252 62.872 63.200 -0.126 0.000 0.844 54 S HN 0.322 nan 8.310 nan 0.000 0.459 55 K N 1.084 121.318 120.400 -0.276 0.000 2.097 55 K HA 0.058 4.375 4.320 -0.006 0.000 0.206 55 K C 1.899 178.312 176.600 -0.312 0.000 1.049 55 K CA 0.579 56.708 56.287 -0.262 0.000 0.933 55 K CB -0.550 31.799 32.500 -0.251 0.000 0.717 55 K HN 0.165 nan 8.250 nan 0.000 0.442 56 L N 0.244 121.198 121.223 -0.448 0.000 2.027 56 L HA -0.073 4.263 4.340 -0.006 0.000 0.206 56 L C 1.998 178.687 176.870 -0.303 0.000 1.074 56 L CA 2.004 56.590 54.840 -0.424 0.000 0.745 56 L CB -0.858 40.846 42.059 -0.592 0.000 0.898 56 L HN 0.177 nan 8.230 nan 0.000 0.433 57 A N -1.037 121.610 122.820 -0.290 0.000 1.898 57 A HA -0.152 4.164 4.320 -0.006 0.000 0.216 57 A C 2.176 179.624 177.584 -0.227 0.000 1.181 57 A CA 1.896 53.786 52.037 -0.245 0.000 0.620 57 A CB -0.865 17.997 19.000 -0.230 0.000 0.819 57 A HN 0.448 nan 8.150 nan 0.000 0.442 58 L N -0.020 121.065 121.223 -0.231 0.000 2.022 58 L HA -0.038 4.298 4.340 -0.006 0.000 0.204 58 L C 2.260 179.040 176.870 -0.150 0.000 1.076 58 L CA 2.376 57.092 54.840 -0.207 0.000 0.749 58 L CB -0.812 41.112 42.059 -0.225 0.000 0.903 58 L HN 0.498 nan 8.230 nan 0.000 0.439 59 E N -0.498 119.618 120.200 -0.141 0.000 2.106 59 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 59 E C 1.818 178.350 176.600 -0.113 0.000 0.984 59 E CA 1.026 57.360 56.400 -0.109 0.000 0.806 59 E CB -0.052 29.585 29.700 -0.104 0.000 0.750 59 E HN 0.394 nan 8.360 nan 0.000 0.458 60 K N -0.228 120.086 120.400 -0.143 0.000 2.262 60 K HA 0.131 4.448 4.320 -0.006 0.000 0.200 60 K C 1.633 178.151 176.600 -0.136 0.000 1.049 60 K CA 0.726 56.932 56.287 -0.136 0.000 0.979 60 K CB 0.326 32.731 32.500 -0.158 0.000 0.773 60 K HN 0.195 nan 8.250 nan 0.000 0.474 61 M N -0.255 119.253 119.600 -0.153 0.000 2.289 61 M HA 0.207 4.683 4.480 -0.006 0.000 0.335 61 M C -0.690 175.528 176.300 -0.138 0.000 0.961 61 M CA -0.072 55.138 55.300 -0.151 0.000 1.018 61 M CB 0.966 33.455 32.600 -0.184 0.000 1.678 61 M HN -0.065 nan 8.290 nan 0.000 0.589 62 R N 1.322 121.742 120.500 -0.132 0.000 3.336 62 R HA -0.131 4.206 4.340 -0.006 0.000 0.260 62 R C -0.978 175.238 176.300 -0.140 0.000 1.032 62 R CA 0.593 56.623 56.100 -0.117 0.000 0.693 62 R CB -2.459 27.791 30.300 -0.082 0.000 1.134 62 R HN 0.407 nan 8.270 nan 0.000 0.433 63 I N 0.312 120.773 120.570 -0.183 0.000 2.406 63 I HA 0.130 4.296 4.170 -0.006 0.000 0.290 63 I C 1.620 177.576 176.117 -0.269 0.000 0.999 63 I CA -0.596 60.580 61.300 -0.206 0.000 1.124 63 I CB 1.877 39.752 38.000 -0.209 0.000 1.289 63 I HN -0.001 nan 8.210 nan 0.000 0.441 64 V N 4.815 124.556 119.914 -0.288 0.000 3.125 64 V HA 0.326 4.442 4.120 -0.006 0.000 0.249 64 V C 0.405 176.289 176.094 -0.349 0.000 1.113 64 V CA 0.516 62.573 62.300 -0.406 0.000 1.106 64 V CB -0.047 31.549 31.823 -0.378 0.000 0.768 64 V HN 0.489 nan 8.190 nan 0.000 0.468 65 L N 2.445 123.477 121.223 -0.320 0.000 2.385 65 L HA 0.811 5.147 4.340 -0.006 0.000 0.273 65 L C -0.943 175.707 176.870 -0.366 0.000 0.990 65 L CA -0.876 53.744 54.840 -0.367 0.000 0.821 65 L CB 2.078 43.819 42.059 -0.530 0.000 1.279 65 L HN 0.185 nan 8.230 nan 0.000 0.412 66 V N -1.874 117.865 119.914 -0.292 0.000 2.925 66 V HA 0.546 4.662 4.120 -0.006 0.000 0.311 66 V C -1.020 175.021 176.094 -0.090 0.000 1.104 66 V CA -0.973 61.212 62.300 -0.191 0.000 0.954 66 V CB 1.677 33.459 31.823 -0.069 0.000 1.022 66 V HN 0.728 nan 8.190 nan 0.000 0.427 67 W N 3.131 124.459 121.300 0.045 0.000 2.190 67 W HA 0.667 5.323 4.660 -0.007 0.000 0.330 67 W C 0.328 176.907 176.519 0.100 0.000 1.299 67 W CA -0.432 56.977 57.345 0.106 0.000 1.215 67 W CB 1.050 30.570 29.460 0.100 0.000 1.147 67 W HN 0.797 nan 8.180 nan 0.000 0.563 68 I N -0.152 120.680 120.570 0.436 0.000 2.846 68 I HA 0.692 4.858 4.170 -0.006 0.000 0.307 68 I C 0.837 177.142 176.117 0.313 0.000 1.053 68 I CA -1.360 60.060 61.300 0.201 0.000 1.050 68 I CB 1.827 39.775 38.000 -0.086 0.000 1.239 68 I HN 0.537 nan 8.210 nan 0.000 0.439 69 G N 3.672 112.576 108.800 0.174 0.000 3.325 69 G HA2 0.336 4.292 3.960 -0.006 0.000 0.242 69 G HA3 0.336 4.292 3.960 -0.006 0.000 0.242 69 G C -0.483 174.598 174.900 0.301 0.000 1.120 69 G CA 0.163 45.412 45.100 0.249 0.000 1.778 69 G HN 0.348 nan 8.290 nan 0.000 0.610 70 L N 0.574 121.995 121.223 0.330 0.000 2.381 70 L HA 0.770 5.107 4.340 -0.006 0.000 0.274 70 L C -0.413 176.491 176.870 0.057 0.000 0.988 70 L CA -0.530 54.395 54.840 0.143 0.000 0.824 70 L CB 2.307 44.319 42.059 -0.077 0.000 1.263 70 L HN 0.067 nan 8.230 nan 0.000 0.410 71 S N 2.723 118.361 115.700 -0.104 0.000 2.552 71 S HA 0.840 5.307 4.470 -0.006 0.000 0.272 71 S C -1.697 172.760 174.600 -0.238 0.000 1.150 71 S CA -0.414 57.500 58.200 -0.477 0.000 0.849 71 S CB 0.803 63.180 63.200 -1.372 0.000 1.113 71 S HN 0.975 nan 8.310 nan 0.000 0.458 72 H N 0.111 118.937 119.070 -0.406 0.000 3.003 72 H HA 0.731 5.282 4.556 -0.007 0.000 0.327 72 H C -2.008 173.031 175.328 -0.482 0.000 1.353 72 H CA -0.832 55.049 56.048 -0.278 0.000 1.142 72 H CB 0.097 29.759 29.762 -0.166 0.000 1.864 72 H HN 0.394 nan 8.280 nan 0.000 0.529 73 F N 0.179 120.050 119.950 -0.132 0.000 2.507 73 F HA 0.293 4.816 4.527 -0.007 0.000 0.327 73 F C 0.538 176.323 175.800 -0.026 0.000 1.068 73 F CA -0.702 57.181 58.000 -0.194 0.000 0.965 73 F CB 1.109 40.057 39.000 -0.086 0.000 1.192 73 F HN 0.662 nan 8.300 nan 0.000 0.476 74 W N 0.991 122.453 121.300 0.270 0.000 2.374 74 W HA -0.113 4.546 4.660 -0.001 0.000 0.288 74 W C 2.485 179.072 176.519 0.113 0.000 1.218 74 W CA 0.502 57.950 57.345 0.172 0.000 1.245 74 W CB -0.118 29.390 29.460 0.079 0.000 1.126 74 W HN 0.482 nan 8.180 nan 0.000 0.545 75 R N 2.007 122.702 120.500 0.325 0.000 2.170 75 R HA -0.198 4.138 4.340 -0.006 0.000 0.242 75 R C 1.460 177.837 176.300 0.127 0.000 1.145 75 R CA 1.906 58.106 56.100 0.168 0.000 0.984 75 R CB -0.742 29.605 30.300 0.078 0.000 0.869 75 R HN 0.443 nan 8.270 nan 0.000 0.455 76 I N -2.097 118.568 120.570 0.158 0.000 3.904 76 I HA 0.248 4.414 4.170 -0.006 0.000 0.333 76 I C -0.372 175.799 176.117 0.090 0.000 1.361 76 I CA -0.734 60.628 61.300 0.104 0.000 1.116 76 I CB 0.076 38.137 38.000 0.101 0.000 1.028 76 I HN -0.100 nan 8.210 nan 0.000 0.398 77 C N 2.836 122.216 119.300 0.134 0.000 2.391 77 C HA 0.465 4.921 4.460 -0.006 0.000 0.339 77 C C -1.830 173.204 174.990 0.073 0.000 1.205 77 C CA -1.017 58.065 59.018 0.107 0.000 1.937 77 C CB 1.174 29.049 27.740 0.226 0.000 2.341 77 C HN 0.320 nan 8.230 nan 0.000 0.516 78 P HA 0.152 nan 4.420 nan 0.000 0.241 78 P C -0.808 176.476 177.300 -0.026 0.000 1.760 78 P CA 0.488 63.592 63.100 0.006 0.000 1.081 78 P CB -0.216 31.486 31.700 0.005 0.000 1.975 79 L N 3.775 124.964 121.223 -0.056 0.000 2.319 79 L HA 0.368 4.705 4.340 -0.006 0.000 0.280 79 L C 1.052 177.797 176.870 -0.208 0.000 1.099 79 L CA -0.294 54.450 54.840 -0.161 0.000 0.828 79 L CB 0.489 42.410 42.059 -0.230 0.000 1.150 79 L HN 0.108 nan 8.230 nan 0.000 0.442 80 R N 2.459 122.826 120.500 -0.221 0.000 2.744 80 R HA 0.357 4.693 4.340 -0.006 0.000 0.279 80 R C -1.410 174.777 176.300 -0.187 0.000 0.977 80 R CA -0.744 55.256 56.100 -0.167 0.000 0.906 80 R CB 1.541 31.814 30.300 -0.044 0.000 1.197 80 R HN 0.490 nan 8.270 nan 0.000 0.463 81 W N 0.561 121.860 121.300 -0.001 0.000 2.261 81 W HA 0.148 4.805 4.660 -0.004 0.000 0.323 81 W C 1.683 178.201 176.519 -0.000 0.000 1.243 81 W CA -0.209 57.134 57.345 -0.002 0.000 1.210 81 W CB 1.241 30.704 29.460 0.004 0.000 1.149 81 W HN 0.543 nan 8.180 nan 0.000 0.562 82 T N 1.122 115.859 114.554 0.304 0.000 2.977 82 T HA -0.209 4.137 4.350 -0.006 0.000 0.271 82 T C 1.109 175.886 174.700 0.129 0.000 1.105 82 T CA 1.903 64.101 62.100 0.163 0.000 1.116 82 T CB -0.263 68.685 68.868 0.133 0.000 0.878 82 T HN 0.514 nan 8.240 nan 0.000 0.509 83 D N -0.979 119.508 120.400 0.146 0.000 2.340 83 D HA 0.265 4.901 4.640 -0.006 0.000 0.217 83 D C 1.449 177.797 176.300 0.080 0.000 1.081 83 D CA 0.727 54.771 54.000 0.074 0.000 0.842 83 D CB -0.544 40.263 40.800 0.011 0.000 0.934 83 D HN 0.399 nan 8.370 nan 0.000 0.511 84 G N -0.035 108.843 108.800 0.129 0.000 2.253 84 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.251 84 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.251 84 G C 0.699 175.679 174.900 0.134 0.000 0.998 84 G CA 0.265 45.432 45.100 0.112 0.000 0.621 84 G HN 0.868 nan 8.290 nan 0.000 0.524 85 A N 0.623 123.527 122.820 0.139 0.000 2.536 85 A HA 0.511 4.827 4.320 -0.006 0.000 0.234 85 A C 0.960 178.710 177.584 0.277 0.000 1.076 85 A CA 0.506 52.617 52.037 0.123 0.000 0.769 85 A CB 0.214 19.183 19.000 -0.051 0.000 1.020 85 A HN 0.458 nan 8.150 nan 0.000 0.508 86 R N -0.162 120.465 120.500 0.211 0.000 2.490 86 R HA 0.221 4.557 4.340 -0.006 0.000 0.278 86 R C -0.651 175.853 176.300 0.340 0.000 1.069 86 R CA -0.727 55.505 56.100 0.219 0.000 1.080 86 R CB 0.862 31.240 30.300 0.129 0.000 1.030 86 R HN 0.578 nan 8.270 nan 0.000 0.491 87 L N 3.852 125.228 121.223 0.254 0.000 2.401 87 L HA 0.083 4.419 4.340 -0.006 0.000 0.283 87 L C 0.453 177.437 176.870 0.190 0.000 1.151 87 L CA 0.534 55.522 54.840 0.246 0.000 0.942 87 L CB -0.161 41.889 42.059 -0.014 0.000 1.283 87 L HN 0.490 nan 8.230 nan 0.000 0.442 88 D N 2.397 122.944 120.400 0.246 0.000 2.454 88 D HA -0.052 4.584 4.640 -0.006 0.000 0.247 88 D C -0.278 176.138 176.300 0.194 0.000 1.143 88 D CA 0.611 54.719 54.000 0.181 0.000 0.972 88 D CB -0.055 40.847 40.800 0.170 0.000 1.070 88 D HN 0.401 nan 8.370 nan 0.000 0.433 89 Y N 2.355 122.733 120.300 0.130 0.000 2.425 89 Y HA 0.214 4.760 4.550 -0.006 0.000 0.331 89 Y C 0.204 176.193 175.900 0.148 0.000 1.157 89 Y CA -0.108 58.060 58.100 0.113 0.000 1.372 89 Y CB 0.391 38.906 38.460 0.091 0.000 1.253 89 Y HN -0.019 nan 8.280 nan 0.000 0.536 90 R N 4.168 124.266 120.500 -0.670 0.000 2.651 90 R HA 0.784 5.120 4.340 -0.006 0.000 0.278 90 R C -1.737 174.182 176.300 -0.634 0.000 1.010 90 R CA -0.615 55.217 56.100 -0.447 0.000 0.896 90 R CB 1.401 31.581 30.300 -0.200 0.000 1.211 90 R HN 0.702 nan 8.270 nan 0.000 0.456 91 A N 4.328 126.952 122.820 -0.327 0.000 2.855 91 A HA 0.344 4.660 4.320 -0.006 0.000 0.301 91 A C -0.312 177.217 177.584 -0.093 0.000 1.076 91 A CA -0.597 51.333 52.037 -0.179 0.000 1.004 91 A CB 0.132 19.133 19.000 0.002 0.000 1.152 91 A HN 0.570 nan 8.150 nan 0.000 0.531 92 L N -0.059 121.101 121.223 -0.106 0.000 2.352 92 L HA 0.489 4.825 4.340 -0.006 0.000 0.269 92 L C 1.004 177.904 176.870 0.050 0.000 1.034 92 L CA -0.773 54.030 54.840 -0.062 0.000 0.806 92 L CB 1.706 43.680 42.059 -0.141 0.000 1.244 92 L HN 0.310 nan 8.230 nan 0.000 0.447 93 S N -0.121 115.658 115.700 0.133 0.000 2.549 93 S HA 0.008 4.475 4.470 -0.006 0.000 0.283 93 S C 0.247 174.974 174.600 0.210 0.000 1.320 93 S CA -0.432 57.858 58.200 0.150 0.000 1.058 93 S CB 0.368 63.657 63.200 0.149 0.000 0.882 93 S HN 0.689 nan 8.310 nan 0.000 0.498 94 D N 1.703 122.189 120.400 0.143 0.000 2.388 94 D HA 0.251 4.887 4.640 -0.006 0.000 0.221 94 D C 0.059 176.483 176.300 0.206 0.000 1.133 94 D CA -0.277 53.832 54.000 0.182 0.000 0.831 94 D CB 0.103 40.976 40.800 0.122 0.000 0.962 94 D HN 0.407 nan 8.370 nan 0.000 0.502 95 E N 1.771 122.020 120.200 0.081 0.000 2.277 95 E HA 0.326 4.672 4.350 -0.006 0.000 0.274 95 E C -2.241 174.146 176.600 -0.355 0.000 1.022 95 E CA -2.506 53.862 56.400 -0.053 0.000 0.853 95 E CB 1.041 30.698 29.700 -0.072 0.000 1.086 95 E HN 0.003 nan 8.360 nan 0.000 0.397 96 P HA 0.137 nan 4.420 nan 0.000 0.272 96 P C -0.610 176.165 177.300 -0.875 0.000 1.240 96 P CA -0.193 62.144 63.100 -1.273 0.000 0.791 96 P CB 0.729 31.480 31.700 -1.580 0.000 0.978 97 I N 0.871 120.818 120.570 -1.038 0.000 2.404 97 I HA 0.280 4.447 4.170 -0.006 0.000 0.293 97 I C 0.322 175.930 176.117 -0.849 0.000 0.992 97 I CA -0.593 60.166 61.300 -0.903 0.000 1.149 97 I CB 1.002 38.314 38.000 -1.148 0.000 1.315 97 I HN 0.360 nan 8.210 nan 0.000 0.446 98 c N 5.602 123.805 118.600 -0.661 0.000 2.667 98 c HA 0.698 5.264 4.570 -0.006 0.000 0.323 98 c C -0.315 173.605 174.090 -0.283 0.000 1.214 98 c CA -0.564 55.427 56.329 -0.563 0.000 1.721 98 c CB 1.865 43.975 42.510 -0.666 0.000 2.275 98 c HN 0.540 nan 8.230 nan 0.000 0.491 99 F N 1.025 121.036 119.950 0.102 0.000 2.532 99 F HA 0.687 5.210 4.527 -0.007 0.000 0.321 99 F C 0.260 176.262 175.800 0.335 0.000 1.089 99 F CA -0.628 57.513 58.000 0.236 0.000 0.926 99 F CB 1.589 40.668 39.000 0.131 0.000 1.168 99 F HN 0.465 nan 8.300 nan 0.000 0.459 100 V N -0.110 120.022 119.914 0.364 0.000 2.960 100 V HA 0.990 5.106 4.120 -0.006 0.000 0.315 100 V C -0.674 175.502 176.094 0.136 0.000 1.087 100 V CA -1.187 61.168 62.300 0.092 0.000 0.982 100 V CB 1.369 32.975 31.823 -0.362 0.000 1.039 100 V HN 0.961 nan 8.190 nan 0.000 0.437 101 A N 2.385 125.234 122.820 0.049 0.000 2.330 101 A HA 0.855 5.171 4.320 -0.006 0.000 0.327 101 A C -0.317 177.285 177.584 0.031 0.000 1.155 101 A CA -0.562 51.563 52.037 0.146 0.000 0.803 101 A CB 1.100 20.170 19.000 0.117 0.000 1.208 101 A HN 1.253 nan 8.150 nan 0.000 0.477 102 E N 1.581 121.826 120.200 0.075 0.000 2.197 102 E HA 0.495 4.841 4.350 -0.006 0.000 0.281 102 E C 0.192 176.723 176.600 -0.115 0.000 0.995 102 E CA -0.354 56.018 56.400 -0.047 0.000 0.808 102 E CB 1.409 31.139 29.700 0.050 0.000 1.093 102 E HN 0.241 nan 8.360 nan 0.000 0.394 103 S N 2.089 117.591 115.700 -0.330 0.000 2.442 103 S HA -0.088 4.379 4.470 -0.006 0.000 0.236 103 S C 0.927 175.315 174.600 -0.354 0.000 1.007 103 S CA 0.874 58.844 58.200 -0.384 0.000 0.965 103 S CB -0.579 62.319 63.200 -0.504 0.000 0.773 103 S HN 0.575 nan 8.310 nan 0.000 0.504 104 F N 0.346 120.230 119.950 -0.109 0.000 2.098 104 F HA -0.008 4.514 4.527 -0.007 0.000 0.294 104 F C 2.430 177.994 175.800 -0.394 0.000 1.107 104 F CA 0.858 58.705 58.000 -0.255 0.000 1.234 104 F CB -0.122 38.711 39.000 -0.277 0.000 1.002 104 F HN 0.286 nan 8.300 nan 0.000 0.472 105 H N -0.418 118.765 119.070 0.189 0.000 2.784 105 H HA 0.183 4.735 4.556 -0.006 0.000 0.273 105 H C 0.032 175.404 175.328 0.073 0.000 1.112 105 H CA 0.181 56.295 56.048 0.111 0.000 1.162 105 H CB -0.001 29.822 29.762 0.102 0.000 1.586 105 H HN 0.199 nan 8.280 nan 0.000 0.548 106 N N 0.879 119.670 118.700 0.152 0.000 2.753 106 N HA -0.167 4.569 4.740 -0.006 0.000 0.251 106 N C -0.144 175.485 175.510 0.198 0.000 1.097 106 N CA 0.668 53.815 53.050 0.161 0.000 0.786 106 N CB -0.851 37.712 38.487 0.127 0.000 1.137 106 N HN 0.299 nan 8.380 nan 0.000 0.566 107 K N 0.186 120.698 120.400 0.186 0.000 2.126 107 K HA 0.273 4.589 4.320 -0.006 0.000 0.257 107 K C 0.518 177.340 176.600 0.371 0.000 1.007 107 K CA -0.094 56.262 56.287 0.115 0.000 0.928 107 K CB 0.676 33.245 32.500 0.114 0.000 1.013 107 K HN 0.069 nan 8.250 nan 0.000 0.473 108 W N 2.630 124.019 121.300 0.148 0.000 2.433 108 W HA 0.469 5.125 4.660 -0.007 0.000 0.315 108 W C 0.118 176.841 176.519 0.339 0.000 1.087 108 W CA -0.912 56.569 57.345 0.227 0.000 1.205 108 W CB -0.169 29.395 29.460 0.172 0.000 1.288 108 W HN 0.272 nan 8.180 nan 0.000 0.504 109 I N 2.238 123.156 120.570 0.580 0.000 2.509 109 I HA 0.188 4.354 4.170 -0.006 0.000 0.293 109 I C 0.392 176.707 176.117 0.329 0.000 1.020 109 I CA -1.253 60.314 61.300 0.445 0.000 1.088 109 I CB 1.843 40.071 38.000 0.379 0.000 1.267 109 I HN 0.202 nan 8.210 nan 0.000 0.430 110 Q N 4.526 124.364 119.800 0.063 0.000 2.330 110 Q HA 0.100 4.436 4.340 -0.006 0.000 0.279 110 Q C -1.338 174.658 176.000 -0.007 0.000 1.024 110 Q CA 0.634 56.223 55.803 -0.355 0.000 0.900 110 Q CB 1.452 30.004 28.738 -0.310 0.000 1.221 110 Q HN 0.497 nan 8.270 nan 0.000 0.396 111 W N 1.291 122.441 121.300 -0.251 0.000 3.217 111 W HA 0.179 4.837 4.660 -0.004 0.000 0.323 111 W C -1.045 175.453 176.519 -0.034 0.000 1.216 111 W CA -0.548 56.753 57.345 -0.073 0.000 1.194 111 W CB 2.041 31.498 29.460 -0.006 0.000 1.397 111 W HN 0.421 nan 8.180 nan 0.000 0.537 112 T N 3.335 117.888 114.554 -0.003 0.000 2.853 112 T HA 0.022 4.368 4.350 -0.006 0.000 0.298 112 T C 1.114 176.001 174.700 0.311 0.000 0.978 112 T CA 0.115 62.244 62.100 0.049 0.000 1.152 112 T CB 0.715 69.560 68.868 -0.039 0.000 0.914 112 T HN 0.461 nan 8.240 nan 0.000 0.539 113 c N 2.740 121.383 118.600 0.070 0.000 2.419 113 c HA -0.092 4.475 4.570 -0.006 0.000 0.281 113 c C 2.326 176.476 174.090 0.099 0.000 1.336 113 c CA 0.601 56.922 56.329 -0.014 0.000 1.770 113 c CB -1.568 40.777 42.510 -0.275 0.000 1.929 113 c HN 1.011 nan 8.230 nan 0.000 0.509 114 N N 0.138 118.907 118.700 0.115 0.000 2.449 114 N HA -0.015 4.721 4.740 -0.006 0.000 0.191 114 N C 0.500 176.136 175.510 0.210 0.000 1.161 114 N CA -0.110 53.013 53.050 0.123 0.000 0.863 114 N CB 0.124 38.650 38.487 0.065 0.000 0.980 114 N HN 0.427 nan 8.380 nan 0.000 0.458 115 R N 1.045 121.761 120.500 0.360 0.000 2.583 115 R HA 0.280 4.617 4.340 -0.006 0.000 0.268 115 R C -0.383 176.172 176.300 0.424 0.000 1.101 115 R CA -0.369 55.957 56.100 0.376 0.000 1.180 115 R CB 0.554 31.161 30.300 0.512 0.000 1.128 115 R HN 0.074 nan 8.270 nan 0.000 0.568 116 K N 1.084 121.647 120.400 0.271 0.000 2.213 116 K HA 0.332 4.648 4.320 -0.006 0.000 0.270 116 K C -0.657 175.984 176.600 0.069 0.000 1.002 116 K CA -0.334 56.090 56.287 0.228 0.000 0.868 116 K CB 1.217 33.799 32.500 0.136 0.000 1.093 116 K HN 0.181 nan 8.250 nan 0.000 0.454 117 K N 0.259 120.682 120.400 0.038 0.000 2.536 117 K HA 0.472 4.789 4.320 -0.006 0.000 0.269 117 K C -0.917 175.628 176.600 -0.093 0.000 0.965 117 K CA -0.590 55.489 56.287 -0.347 0.000 0.860 117 K CB 1.898 33.668 32.500 -1.216 0.000 1.423 117 K HN 0.498 nan 8.250 nan 0.000 0.438 118 S N 0.817 116.426 115.700 -0.153 0.000 2.608 118 S HA 0.633 5.099 4.470 -0.006 0.000 0.261 118 S C -0.550 174.128 174.600 0.130 0.000 1.314 118 S CA -0.314 57.864 58.200 -0.037 0.000 0.992 118 S CB 0.000 63.101 63.200 -0.166 0.000 0.935 118 S HN 0.436 nan 8.310 nan 0.000 0.564 119 F N -2.272 117.688 119.950 0.018 0.000 2.745 119 F HA 0.792 5.315 4.527 -0.006 0.000 0.316 119 F C -1.596 174.282 175.800 0.130 0.000 1.155 119 F CA -1.317 56.743 58.000 0.100 0.000 0.937 119 F CB 0.816 39.927 39.000 0.186 0.000 1.361 119 F HN 0.232 nan 8.300 nan 0.000 0.472 120 V N 1.119 121.243 119.914 0.349 0.000 2.531 120 V HA 0.480 4.596 4.120 -0.006 0.000 0.301 120 V C -0.659 175.675 176.094 0.400 0.000 1.034 120 V CA -0.757 61.701 62.300 0.263 0.000 0.865 120 V CB 1.332 33.267 31.823 0.187 0.000 0.995 120 V HN 1.088 nan 8.190 nan 0.000 0.424 121 c N 4.402 123.260 118.600 0.431 0.000 2.364 121 c HA 0.766 5.332 4.570 -0.006 0.000 0.356 121 c C 0.149 174.510 174.090 0.451 0.000 1.201 121 c CA -0.677 55.936 56.329 0.474 0.000 2.227 121 c CB 1.027 43.904 42.510 0.611 0.000 2.387 121 c HN 0.964 nan 8.230 nan 0.000 0.546 122 K N 1.678 122.321 120.400 0.405 0.000 2.498 122 K HA 0.649 4.965 4.320 -0.006 0.000 0.254 122 K C -1.838 174.936 176.600 0.289 0.000 0.933 122 K CA -0.384 56.024 56.287 0.201 0.000 0.806 122 K CB 1.925 34.407 32.500 -0.030 0.000 1.301 122 K HN 0.850 nan 8.250 nan 0.000 0.432 123 Y N -0.254 120.079 120.300 0.056 0.000 2.571 123 Y HA 0.482 5.029 4.550 -0.006 0.000 0.341 123 Y C -1.515 174.371 175.900 -0.023 0.000 1.076 123 Y CA -1.210 56.898 58.100 0.012 0.000 1.029 123 Y CB 1.188 39.579 38.460 -0.115 0.000 1.308 123 Y HN 0.605 nan 8.280 nan 0.000 0.461 124 R N 3.161 123.741 120.500 0.133 0.000 2.308 124 R HA 0.599 4.935 4.340 -0.006 0.000 0.305 124 R C -0.074 176.169 176.300 -0.094 0.000 1.053 124 R CA -0.541 55.443 56.100 -0.195 0.000 0.957 124 R CB 0.994 31.185 30.300 -0.182 0.000 1.022 124 R HN 0.883 nan 8.270 nan 0.000 0.461 125 V N 0.000 119.766 119.914 -0.246 0.000 2.409 125 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 125 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 125 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556