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 1jf8_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKKTIYFIST GNSARSQMAE GWGKEILGEG WNVYSAGIET HGVNPKAIEA DATA SEQUENCE MKEVDIDISN HTSDLIDNDI LKQSDLVVTL CSDADNNCPI LPPNVKKEHW DATA SEQUENCE GFDDPAGKEW SEFQRVRDEI KLAIEKFKLR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.219 176.300 -0.135 0.000 2.045 2 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 2 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 3 K N 2.097 122.421 120.400 -0.127 0.000 2.276 3 K HA 0.315 4.634 4.320 -0.001 0.000 0.283 3 K C 0.073 176.525 176.600 -0.247 0.000 1.044 3 K CA -0.008 56.171 56.287 -0.180 0.000 0.944 3 K CB 1.908 34.355 32.500 -0.088 0.000 1.012 3 K HN 0.026 nan 8.250 nan 0.000 0.472 4 K N 0.968 121.069 120.400 -0.498 0.000 2.098 4 K HA 0.274 4.593 4.320 -0.001 0.000 0.244 4 K C -0.264 176.200 176.600 -0.227 0.000 1.014 4 K CA -0.447 55.499 56.287 -0.568 0.000 0.917 4 K CB 1.196 32.946 32.500 -1.250 0.000 1.072 4 K HN 0.394 nan 8.250 nan 0.000 0.477 5 T N 1.314 115.883 114.554 0.025 0.000 2.812 5 T HA 0.415 4.765 4.350 -0.001 0.000 0.282 5 T C -0.818 174.124 174.700 0.403 0.000 0.990 5 T CA -0.582 61.674 62.100 0.259 0.000 0.960 5 T CB 0.645 69.619 68.868 0.177 0.000 0.948 5 T HN 0.406 nan 8.240 nan 0.000 0.438 6 I N 3.500 124.276 120.570 0.345 0.000 2.474 6 I HA 0.549 4.719 4.170 -0.001 0.000 0.294 6 I C -1.546 174.526 176.117 -0.076 0.000 1.005 6 I CA -1.178 60.107 61.300 -0.026 0.000 1.113 6 I CB 1.515 39.252 38.000 -0.438 0.000 1.289 6 I HN 0.725 nan 8.210 nan 0.000 0.436 7 Y N 7.392 127.475 120.300 -0.361 0.000 2.332 7 Y HA 0.444 4.994 4.550 -0.001 0.000 0.326 7 Y C -1.367 174.303 175.900 -0.385 0.000 0.978 7 Y CA -1.072 56.900 58.100 -0.214 0.000 1.205 7 Y CB 1.202 39.623 38.460 -0.067 0.000 1.131 7 Y HN 0.433 nan 8.280 nan 0.000 0.462 8 F N 6.549 126.500 119.950 0.001 0.000 2.411 8 F HA 0.387 4.914 4.527 0.000 0.000 0.355 8 F C -0.246 175.413 175.800 -0.234 0.000 1.117 8 F CA -0.639 57.265 58.000 -0.160 0.000 1.139 8 F CB 0.704 39.644 39.000 -0.100 0.000 1.120 8 F HN 0.225 nan 8.300 nan 0.000 0.493 9 I N 2.985 123.506 120.570 -0.082 0.000 2.433 9 I HA 0.416 4.586 4.170 -0.001 0.000 0.292 9 I C -0.093 175.996 176.117 -0.046 0.000 1.001 9 I CA -0.492 60.716 61.300 -0.155 0.000 1.119 9 I CB 1.506 39.352 38.000 -0.256 0.000 1.289 9 I HN 0.596 nan 8.210 nan 0.000 0.438 10 S N 2.765 118.437 115.700 -0.048 0.000 2.740 10 S HA 0.483 4.953 4.470 -0.001 0.000 0.300 10 S C 0.712 175.277 174.600 -0.059 0.000 1.147 10 S CA -0.402 57.788 58.200 -0.017 0.000 0.871 10 S CB 1.761 64.967 63.200 0.010 0.000 1.173 10 S HN 0.538 nan 8.310 nan 0.000 0.510 11 T N 0.617 115.141 114.554 -0.050 0.000 2.746 11 T HA 0.124 4.474 4.350 -0.001 0.000 0.267 11 T C 1.374 175.906 174.700 -0.280 0.000 1.039 11 T CA 1.793 63.832 62.100 -0.100 0.000 1.142 11 T CB -0.775 68.081 68.868 -0.020 0.000 0.866 11 T HN 0.955 nan 8.240 nan 0.000 0.444 12 G N -0.032 108.560 108.800 -0.346 0.000 3.695 12 G HA2 0.197 4.157 3.960 -0.001 0.000 0.277 12 G HA3 0.197 4.157 3.960 -0.001 0.000 0.277 12 G C 0.221 174.997 174.900 -0.206 0.000 1.001 12 G CA -0.282 44.454 45.100 -0.607 0.000 0.837 12 G HN 0.532 nan 8.290 nan 0.000 0.492 13 N N 0.212 118.856 118.700 -0.094 0.000 2.725 13 N HA -0.260 4.480 4.740 -0.001 0.000 0.251 13 N C 1.101 176.634 175.510 0.038 0.000 1.031 13 N CA 0.456 53.498 53.050 -0.013 0.000 0.720 13 N CB -0.540 37.944 38.487 -0.006 0.000 0.930 13 N HN 0.323 nan 8.380 nan 0.000 0.543 14 S N -1.279 114.455 115.700 0.057 0.000 2.452 14 S HA 0.437 4.907 4.470 -0.001 0.000 0.225 14 S C 1.228 175.898 174.600 0.117 0.000 1.057 14 S CA 1.082 59.346 58.200 0.107 0.000 0.949 14 S CB 0.351 63.643 63.200 0.154 0.000 0.836 14 S HN 0.609 nan 8.310 nan 0.000 0.518 15 A N 0.902 123.784 122.820 0.104 0.000 1.808 15 A HA 0.456 4.776 4.320 -0.001 0.000 0.190 15 A C 1.739 179.349 177.584 0.045 0.000 1.822 15 A CA 0.100 52.208 52.037 0.118 0.000 1.090 15 A CB -0.444 18.673 19.000 0.195 0.000 1.004 15 A HN 0.329 nan 8.150 nan 0.000 0.602 16 R N 1.357 121.859 120.500 0.004 0.000 2.103 16 R HA -0.147 4.192 4.340 -0.001 0.000 0.242 16 R C 2.422 178.666 176.300 -0.094 0.000 1.142 16 R CA 2.137 58.198 56.100 -0.065 0.000 0.960 16 R CB -0.391 29.894 30.300 -0.026 0.000 0.858 16 R HN 0.660 nan 8.270 nan 0.000 0.439 17 S N 0.330 116.011 115.700 -0.032 0.000 2.428 17 S HA -0.080 4.390 4.470 -0.001 0.000 0.230 17 S C 1.825 176.415 174.600 -0.016 0.000 1.014 17 S CA 0.500 58.681 58.200 -0.031 0.000 0.957 17 S CB 0.009 63.230 63.200 0.036 0.000 0.784 17 S HN 0.210 nan 8.310 nan 0.000 0.499 18 Q N 1.018 120.837 119.800 0.032 0.000 2.083 18 Q HA 0.168 4.508 4.340 -0.001 0.000 0.198 18 Q C 2.268 178.286 176.000 0.030 0.000 0.969 18 Q CA 1.110 56.980 55.803 0.111 0.000 0.838 18 Q CB -0.432 28.383 28.738 0.128 0.000 0.900 18 Q HN 0.625 nan 8.270 nan 0.000 0.436 19 M N -0.092 119.477 119.600 -0.052 0.000 2.175 19 M HA -0.076 4.404 4.480 -0.001 0.000 0.264 19 M C 2.250 178.490 176.300 -0.100 0.000 1.063 19 M CA 1.308 56.544 55.300 -0.106 0.000 1.119 19 M CB -0.361 32.205 32.600 -0.057 0.000 1.377 19 M HN 0.124 nan 8.290 nan 0.000 0.415 20 A N 0.160 122.833 122.820 -0.244 0.000 1.898 20 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 20 A C 2.003 179.297 177.584 -0.484 0.000 1.181 20 A CA 1.845 53.525 52.037 -0.596 0.000 0.620 20 A CB -0.708 17.512 19.000 -1.300 0.000 0.819 20 A HN 0.554 nan 8.150 nan 0.000 0.442 21 E N -0.518 119.572 120.200 -0.184 0.000 2.072 21 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 21 E C 2.070 178.749 176.600 0.132 0.000 0.985 21 E CA 0.954 57.412 56.400 0.098 0.000 0.801 21 E CB -0.380 29.414 29.700 0.157 0.000 0.750 21 E HN 0.515 nan 8.360 nan 0.000 0.452 22 G N 0.291 109.141 108.800 0.084 0.000 2.421 22 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 22 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 22 G C 1.141 176.002 174.900 -0.065 0.000 1.171 22 G CA 0.696 45.769 45.100 -0.047 0.000 0.775 22 G HN 0.379 nan 8.290 nan 0.000 0.543 23 W N 0.797 122.066 121.300 -0.052 0.000 2.381 23 W HA 0.101 4.761 4.660 -0.001 0.000 0.301 23 W C 2.821 179.343 176.519 0.004 0.000 1.205 23 W CA 0.562 57.880 57.345 -0.045 0.000 1.285 23 W CB -0.213 29.190 29.460 -0.095 0.000 1.133 23 W HN 0.231 nan 8.180 nan 0.000 0.521 24 G N 0.520 109.471 108.800 0.252 0.000 2.440 24 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 24 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 24 G C 1.384 176.402 174.900 0.197 0.000 1.154 24 G CA 1.060 46.307 45.100 0.245 0.000 0.767 24 G HN 0.199 nan 8.290 nan 0.000 0.552 25 K N -0.098 120.398 120.400 0.159 0.000 2.148 25 K HA -0.024 4.295 4.320 -0.001 0.000 0.204 25 K C 2.346 179.020 176.600 0.123 0.000 1.050 25 K CA 1.276 57.637 56.287 0.122 0.000 0.942 25 K CB -0.031 32.525 32.500 0.093 0.000 0.724 25 K HN 0.410 nan 8.250 nan 0.000 0.446 26 E N 0.496 120.776 120.200 0.134 0.000 2.122 26 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 26 E C 1.749 178.443 176.600 0.158 0.000 0.977 26 E CA 0.556 57.036 56.400 0.132 0.000 0.820 26 E CB 0.230 30.004 29.700 0.123 0.000 0.770 26 E HN 0.182 nan 8.360 nan 0.000 0.462 27 I N 0.260 120.945 120.570 0.193 0.000 2.339 27 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 27 I C 1.580 177.792 176.117 0.157 0.000 1.096 27 I CA 0.763 62.164 61.300 0.167 0.000 1.408 27 I CB 0.160 38.258 38.000 0.165 0.000 1.092 27 I HN 0.100 nan 8.210 nan 0.000 0.423 28 L N 0.317 121.644 121.223 0.174 0.000 2.667 28 L HA 0.295 4.635 4.340 -0.001 0.000 0.232 28 L C 2.306 179.350 176.870 0.289 0.000 1.138 28 L CA 0.040 55.009 54.840 0.214 0.000 0.921 28 L CB -0.534 41.569 42.059 0.074 0.000 1.180 28 L HN 0.192 nan 8.230 nan 0.000 0.487 29 G N 0.976 109.898 108.800 0.203 0.000 2.624 29 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.221 29 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.221 29 G C 1.275 176.272 174.900 0.161 0.000 1.169 29 G CA 1.351 46.551 45.100 0.167 0.000 0.771 29 G HN 0.396 nan 8.290 nan 0.000 0.598 30 E N -0.339 119.953 120.200 0.153 0.000 2.026 30 E HA -0.062 4.287 4.350 -0.001 0.000 0.206 30 E C 2.480 179.136 176.600 0.094 0.000 1.028 30 E CA 1.481 57.948 56.400 0.113 0.000 0.845 30 E CB -0.491 29.272 29.700 0.104 0.000 0.772 30 E HN 0.368 nan 8.360 nan 0.000 0.462 31 G N -1.446 107.427 108.800 0.121 0.000 3.434 31 G HA2 0.171 4.131 3.960 -0.001 0.000 0.258 31 G HA3 0.171 4.131 3.960 -0.001 0.000 0.258 31 G C -1.012 173.773 174.900 -0.192 0.000 1.128 31 G CA -0.420 44.656 45.100 -0.040 0.000 0.792 31 G HN 0.043 nan 8.290 nan 0.000 0.539 32 W N 0.142 121.471 121.300 0.049 0.000 2.998 32 W HA 0.452 5.112 4.660 0.000 0.000 0.335 32 W C -0.679 175.829 176.519 -0.018 0.000 1.110 32 W CA -1.042 56.328 57.345 0.043 0.000 1.230 32 W CB 1.254 30.772 29.460 0.097 0.000 1.405 32 W HN -0.204 nan 8.180 nan 0.000 0.493 33 N N 2.039 120.838 118.700 0.164 0.000 2.426 33 N HA 0.453 5.193 4.740 -0.001 0.000 0.275 33 N C -1.250 174.145 175.510 -0.192 0.000 1.019 33 N CA -0.295 52.704 53.050 -0.085 0.000 0.941 33 N CB 1.956 40.411 38.487 -0.054 0.000 1.123 33 N HN 0.106 nan 8.380 nan 0.000 0.486 34 V N 3.793 123.482 119.914 -0.375 0.000 2.409 34 V HA 0.465 4.585 4.120 -0.001 0.000 0.291 34 V C -0.855 174.968 176.094 -0.451 0.000 1.020 34 V CA -0.643 61.517 62.300 -0.234 0.000 0.848 34 V CB 0.241 32.092 31.823 0.047 0.000 0.990 34 V HN 0.506 nan 8.190 nan 0.000 0.430 35 Y N 1.758 122.151 120.300 0.155 0.000 2.602 35 Y HA 0.777 5.326 4.550 -0.001 0.000 0.342 35 Y C 0.391 176.499 175.900 0.347 0.000 1.029 35 Y CA -0.838 57.364 58.100 0.171 0.000 1.080 35 Y CB 2.466 40.953 38.460 0.044 0.000 1.284 35 Y HN 0.647 nan 8.280 nan 0.000 0.485 36 S N 0.613 116.591 115.700 0.463 0.000 2.564 36 S HA 0.990 5.460 4.470 -0.001 0.000 0.274 36 S C -1.117 173.618 174.600 0.224 0.000 1.124 36 S CA -0.378 58.012 58.200 0.316 0.000 0.869 36 S CB 2.136 65.461 63.200 0.208 0.000 1.105 36 S HN 1.279 nan 8.310 nan 0.000 0.472 37 A N 0.808 123.638 122.820 0.017 0.000 2.581 37 A HA 0.997 5.317 4.320 -0.001 0.000 0.290 37 A C -0.232 177.286 177.584 -0.110 0.000 1.119 37 A CA -0.472 51.547 52.037 -0.031 0.000 0.670 37 A CB 0.849 19.840 19.000 -0.016 0.000 1.280 37 A HN 1.906 nan 8.150 nan 0.000 0.425 38 G N -0.943 107.802 108.800 -0.091 0.000 2.642 38 G HA2 0.521 4.480 3.960 -0.001 0.000 0.293 38 G HA3 0.521 4.480 3.960 -0.001 0.000 0.293 38 G C 0.300 175.136 174.900 -0.107 0.000 1.341 38 G CA -0.519 44.511 45.100 -0.117 0.000 0.916 38 G HN 0.469 nan 8.290 nan 0.000 0.474 39 I N -0.411 120.092 120.570 -0.111 0.000 2.286 39 I HA -0.005 4.165 4.170 -0.001 0.000 0.248 39 I C 1.142 177.217 176.117 -0.071 0.000 1.115 39 I CA 1.513 62.766 61.300 -0.078 0.000 1.392 39 I CB -0.778 37.184 38.000 -0.064 0.000 1.065 39 I HN 0.495 nan 8.210 nan 0.000 0.418 40 E N -0.161 119.963 120.200 -0.126 0.000 2.393 40 E HA 0.358 4.708 4.350 -0.001 0.000 0.265 40 E C -0.396 176.106 176.600 -0.164 0.000 0.941 40 E CA -0.573 55.761 56.400 -0.109 0.000 0.801 40 E CB 1.895 31.545 29.700 -0.084 0.000 1.313 40 E HN 0.043 nan 8.360 nan 0.000 0.435 41 T N -1.678 112.849 114.554 -0.044 0.000 2.809 41 T HA 0.380 4.730 4.350 -0.001 0.000 0.296 41 T C -0.178 174.613 174.700 0.152 0.000 1.015 41 T CA -0.643 61.458 62.100 0.002 0.000 0.954 41 T CB 0.313 69.203 68.868 0.037 0.000 0.950 41 T HN 0.521 nan 8.240 nan 0.000 0.450 42 H N 2.064 121.154 119.070 0.034 0.000 2.594 42 H HA 0.473 5.029 4.556 -0.000 0.000 0.279 42 H C 1.443 176.795 175.328 0.041 0.000 1.042 42 H CA -0.368 55.702 56.048 0.037 0.000 1.177 42 H CB 0.486 30.272 29.762 0.040 0.000 1.524 42 H HN 1.175 nan 8.280 nan 0.000 0.537 43 G N 0.900 109.789 108.800 0.149 0.000 2.758 43 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.686 43 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.686 43 G C -0.633 174.329 174.900 0.105 0.000 1.389 43 G CA -0.609 44.554 45.100 0.104 0.000 0.845 43 G HN 0.120 nan 8.290 nan 0.000 0.572 44 V N 2.234 122.199 119.914 0.086 0.000 2.408 44 V HA 0.273 4.393 4.120 -0.001 0.000 0.267 44 V C 0.986 177.126 176.094 0.076 0.000 1.047 44 V CA -0.748 61.604 62.300 0.087 0.000 0.937 44 V CB 1.344 33.215 31.823 0.081 0.000 0.999 44 V HN 0.819 nan 8.190 nan 0.000 0.472 45 N N 7.115 125.873 118.700 0.098 0.000 2.440 45 N HA 0.069 4.808 4.740 -0.001 0.000 0.265 45 N C -1.607 173.925 175.510 0.038 0.000 1.239 45 N CA -1.294 51.812 53.050 0.094 0.000 0.909 45 N CB 1.718 40.314 38.487 0.182 0.000 1.066 45 N HN 0.288 nan 8.380 nan 0.000 0.474 46 P HA -0.110 nan 4.420 nan 0.000 0.218 46 P C 0.671 177.921 177.300 -0.083 0.000 1.148 46 P CA 1.531 64.604 63.100 -0.045 0.000 0.822 46 P CB 0.308 31.973 31.700 -0.057 0.000 0.784 47 K N -0.801 119.506 120.400 -0.155 0.000 2.211 47 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 47 K C 2.044 178.581 176.600 -0.106 0.000 1.050 47 K CA 1.117 57.242 56.287 -0.270 0.000 0.945 47 K CB -0.399 31.576 32.500 -0.875 0.000 0.732 47 K HN 0.065 nan 8.250 nan 0.000 0.451 48 A N 1.290 124.114 122.820 0.007 0.000 1.929 48 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 48 A C 2.048 179.643 177.584 0.018 0.000 1.176 48 A CA 1.008 53.110 52.037 0.108 0.000 0.628 48 A CB -0.414 18.667 19.000 0.135 0.000 0.816 48 A HN 0.137 nan 8.150 nan 0.000 0.444 49 I N -0.329 120.231 120.570 -0.016 0.000 2.226 49 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 49 I C 2.447 178.543 176.117 -0.036 0.000 1.100 49 I CA 1.586 62.849 61.300 -0.061 0.000 1.374 49 I CB -0.462 37.501 38.000 -0.062 0.000 1.057 49 I HN 0.411 nan 8.210 nan 0.000 0.413 50 E N 0.998 121.205 120.200 0.010 0.000 2.106 50 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 50 E C 2.363 179.105 176.600 0.237 0.000 0.984 50 E CA 1.200 57.638 56.400 0.063 0.000 0.806 50 E CB -0.177 29.502 29.700 -0.035 0.000 0.750 50 E HN 0.512 nan 8.360 nan 0.000 0.458 51 A N 1.130 124.124 122.820 0.290 0.000 1.902 51 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 51 A C 2.113 179.704 177.584 0.013 0.000 1.181 51 A CA 1.278 53.410 52.037 0.159 0.000 0.623 51 A CB -0.228 18.781 19.000 0.015 0.000 0.818 51 A HN 0.111 nan 8.150 nan 0.000 0.443 52 M N -0.544 119.009 119.600 -0.078 0.000 2.200 52 M HA -0.017 4.462 4.480 -0.001 0.000 0.265 52 M C 2.006 178.198 176.300 -0.178 0.000 1.066 52 M CA 1.560 56.721 55.300 -0.232 0.000 1.127 52 M CB -1.148 31.262 32.600 -0.318 0.000 1.379 52 M HN 0.550 nan 8.290 nan 0.000 0.420 53 K N 0.742 121.086 120.400 -0.092 0.000 2.147 53 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 53 K C 1.882 178.464 176.600 -0.030 0.000 1.049 53 K CA 1.545 57.792 56.287 -0.067 0.000 0.936 53 K CB -0.005 32.468 32.500 -0.044 0.000 0.722 53 K HN 0.350 nan 8.250 nan 0.000 0.446 54 E N 0.317 120.529 120.200 0.021 0.000 2.153 54 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 54 E C 1.196 177.814 176.600 0.031 0.000 0.988 54 E CA 1.330 57.768 56.400 0.063 0.000 0.811 54 E CB 0.224 30.021 29.700 0.161 0.000 0.746 54 E HN 0.290 nan 8.360 nan 0.000 0.466 55 V N -2.211 117.690 119.914 -0.021 0.000 3.342 55 V HA 0.163 4.283 4.120 -0.001 0.000 0.322 55 V C -0.387 175.665 176.094 -0.071 0.000 1.370 55 V CA 0.144 62.433 62.300 -0.017 0.000 1.170 55 V CB -0.088 31.740 31.823 0.008 0.000 1.101 55 V HN 0.108 nan 8.190 nan 0.000 0.442 56 D N 0.595 120.953 120.400 -0.070 0.000 2.800 56 D HA -0.171 4.469 4.640 -0.001 0.000 0.232 56 D C -0.078 176.152 176.300 -0.116 0.000 1.137 56 D CA 1.009 54.967 54.000 -0.069 0.000 0.718 56 D CB -1.059 39.725 40.800 -0.027 0.000 1.084 56 D HN 0.583 nan 8.370 nan 0.000 0.432 57 I N 0.686 121.140 120.570 -0.194 0.000 2.418 57 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 57 I C 0.176 176.165 176.117 -0.213 0.000 1.008 57 I CA -0.785 60.371 61.300 -0.240 0.000 1.104 57 I CB 1.975 39.714 38.000 -0.435 0.000 1.264 57 I HN -0.261 nan 8.210 nan 0.000 0.438 58 D N 7.367 127.670 120.400 -0.161 0.000 2.347 58 D HA 0.297 4.936 4.640 -0.001 0.000 0.235 58 D C 0.361 176.535 176.300 -0.211 0.000 1.149 58 D CA -0.208 53.703 54.000 -0.148 0.000 0.850 58 D CB 0.914 41.663 40.800 -0.085 0.000 1.061 58 D HN 0.535 nan 8.370 nan 0.000 0.487 59 I N 0.931 121.317 120.570 -0.306 0.000 3.833 59 I HA 0.191 4.360 4.170 -0.001 0.000 0.328 59 I C 1.207 177.116 176.117 -0.346 0.000 1.554 59 I CA -0.398 60.541 61.300 -0.602 0.000 1.116 59 I CB 0.321 37.779 38.000 -0.904 0.000 1.182 59 I HN 0.170 nan 8.210 nan 0.000 0.459 60 S N 1.375 116.982 115.700 -0.155 0.000 2.442 60 S HA -0.192 4.277 4.470 -0.001 0.000 0.236 60 S C 1.475 176.075 174.600 0.000 0.000 1.007 60 S CA 1.387 59.548 58.200 -0.065 0.000 0.965 60 S CB -0.991 62.179 63.200 -0.049 0.000 0.773 60 S HN 0.831 nan 8.310 nan 0.000 0.504 61 N N 0.109 118.835 118.700 0.043 0.000 2.336 61 N HA -0.020 4.719 4.740 -0.001 0.000 0.189 61 N C 0.038 175.656 175.510 0.181 0.000 1.113 61 N CA -0.284 52.825 53.050 0.098 0.000 0.858 61 N CB -0.422 38.121 38.487 0.092 0.000 0.970 61 N HN 0.516 nan 8.380 nan 0.000 0.471 62 H N 1.548 120.627 119.070 0.015 0.000 2.790 62 H HA 0.065 4.621 4.556 -0.000 0.000 0.358 62 H C 0.362 175.710 175.328 0.034 0.000 1.103 62 H CA 0.286 56.350 56.048 0.028 0.000 1.426 62 H CB 1.048 30.823 29.762 0.021 0.000 1.424 62 H HN 0.232 nan 8.280 nan 0.000 0.599 63 T N -0.523 114.106 114.554 0.124 0.000 2.908 63 T HA 0.239 4.589 4.350 -0.001 0.000 0.290 63 T C -0.025 174.720 174.700 0.076 0.000 1.034 63 T CA -1.136 61.015 62.100 0.085 0.000 1.010 63 T CB 1.916 70.819 68.868 0.057 0.000 1.068 63 T HN 0.420 nan 8.240 nan 0.000 0.481 64 S N 1.455 117.197 115.700 0.070 0.000 2.411 64 S HA 0.380 4.849 4.470 -0.001 0.000 0.294 64 S C -1.020 173.607 174.600 0.045 0.000 1.115 64 S CA -0.678 57.558 58.200 0.060 0.000 1.071 64 S CB -0.583 62.656 63.200 0.065 0.000 0.967 64 S HN 0.650 nan 8.310 nan 0.000 0.488 65 D N 3.834 124.259 120.400 0.042 0.000 2.342 65 D HA 0.341 4.981 4.640 -0.001 0.000 0.243 65 D C -0.038 176.279 176.300 0.028 0.000 1.019 65 D CA -0.486 53.538 54.000 0.041 0.000 0.864 65 D CB 1.406 42.242 40.800 0.061 0.000 1.315 65 D HN 0.417 nan 8.370 nan 0.000 0.468 66 L N 1.113 122.350 121.223 0.024 0.000 2.436 66 L HA 0.277 4.616 4.340 -0.001 0.000 0.265 66 L C 0.861 177.754 176.870 0.038 0.000 1.168 66 L CA -0.583 54.264 54.840 0.013 0.000 0.815 66 L CB 0.569 42.636 42.059 0.012 0.000 1.109 66 L HN 0.208 nan 8.230 nan 0.000 0.462 67 I N 1.549 122.130 120.570 0.017 0.000 2.775 67 I HA -0.101 4.068 4.170 -0.001 0.000 0.290 67 I C -0.010 176.163 176.117 0.095 0.000 1.203 67 I CA 0.606 61.941 61.300 0.058 0.000 1.433 67 I CB 0.429 38.418 38.000 -0.019 0.000 1.354 67 I HN 0.613 nan 8.210 nan 0.000 0.579 68 D N 4.628 125.132 120.400 0.172 0.000 2.391 68 D HA 0.201 4.840 4.640 -0.001 0.000 0.245 68 D C 0.789 177.123 176.300 0.057 0.000 1.069 68 D CA -0.525 53.517 54.000 0.068 0.000 0.831 68 D CB 0.994 41.793 40.800 -0.002 0.000 1.204 68 D HN 0.317 nan 8.370 nan 0.000 0.503 69 N N 2.525 121.237 118.700 0.020 0.000 2.223 69 N HA -0.140 4.600 4.740 -0.001 0.000 0.185 69 N C 0.623 176.121 175.510 -0.021 0.000 1.016 69 N CA 0.861 53.917 53.050 0.010 0.000 0.863 69 N CB 0.103 38.591 38.487 0.002 0.000 0.983 69 N HN 0.580 nan 8.380 nan 0.000 0.429 70 D N 0.662 121.030 120.400 -0.054 0.000 2.149 70 D HA -0.003 4.636 4.640 -0.001 0.000 0.201 70 D C 2.064 178.277 176.300 -0.147 0.000 0.972 70 D CA 0.466 54.414 54.000 -0.087 0.000 0.835 70 D CB 0.081 40.825 40.800 -0.093 0.000 0.966 70 D HN 0.314 nan 8.370 nan 0.000 0.476 71 I N 0.776 121.207 120.570 -0.232 0.000 2.353 71 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 71 I C 2.480 178.425 176.117 -0.286 0.000 1.119 71 I CA 0.481 61.519 61.300 -0.438 0.000 1.417 71 I CB -0.146 37.312 38.000 -0.903 0.000 1.078 71 I HN -0.050 nan 8.210 nan 0.000 0.421 72 L N 0.512 121.695 121.223 -0.066 0.000 2.012 72 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 72 L C 2.538 179.418 176.870 0.015 0.000 1.073 72 L CA 1.419 56.305 54.840 0.076 0.000 0.748 72 L CB -0.490 41.638 42.059 0.116 0.000 0.891 72 L HN 0.126 nan 8.230 nan 0.000 0.431 73 K N -0.414 119.977 120.400 -0.016 0.000 2.147 73 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 73 K C 1.930 178.515 176.600 -0.024 0.000 1.049 73 K CA 1.004 57.281 56.287 -0.017 0.000 0.936 73 K CB -0.036 32.450 32.500 -0.024 0.000 0.722 73 K HN 0.206 nan 8.250 nan 0.000 0.446 74 Q N -0.204 119.566 119.800 -0.050 0.000 2.319 74 Q HA 0.192 4.532 4.340 -0.001 0.000 0.202 74 Q C -0.209 175.777 176.000 -0.024 0.000 0.896 74 Q CA 0.088 55.864 55.803 -0.045 0.000 0.942 74 Q CB 0.804 29.500 28.738 -0.070 0.000 1.083 74 Q HN 0.035 nan 8.270 nan 0.000 0.510 75 S N 1.342 117.035 115.700 -0.011 0.000 2.565 75 S HA 0.093 4.563 4.470 -0.001 0.000 0.276 75 S C 0.728 175.367 174.600 0.066 0.000 1.326 75 S CA -0.304 57.919 58.200 0.038 0.000 1.045 75 S CB 0.954 64.194 63.200 0.066 0.000 0.918 75 S HN 0.185 nan 8.310 nan 0.000 0.505 76 D N 0.963 121.431 120.400 0.115 0.000 2.240 76 D HA 0.145 4.785 4.640 -0.001 0.000 0.206 76 D C 0.070 176.473 176.300 0.171 0.000 0.963 76 D CA 0.757 54.840 54.000 0.140 0.000 0.863 76 D CB 0.389 41.284 40.800 0.157 0.000 0.973 76 D HN 0.240 nan 8.370 nan 0.000 0.501 77 L N 1.431 122.751 121.223 0.161 0.000 2.505 77 L HA 0.284 4.624 4.340 -0.001 0.000 0.266 77 L C -1.572 175.242 176.870 -0.094 0.000 0.954 77 L CA -0.472 54.389 54.840 0.035 0.000 0.852 77 L CB 2.753 44.814 42.059 0.002 0.000 1.282 77 L HN -0.338 nan 8.230 nan 0.000 0.403 78 V N 5.103 124.952 119.914 -0.108 0.000 2.370 78 V HA 0.430 4.549 4.120 -0.001 0.000 0.283 78 V C -0.171 175.746 176.094 -0.295 0.000 1.023 78 V CA -0.535 61.678 62.300 -0.145 0.000 0.857 78 V CB 1.967 33.766 31.823 -0.040 0.000 0.985 78 V HN 0.439 nan 8.190 nan 0.000 0.443 79 V N 4.504 124.137 119.914 -0.467 0.000 2.384 79 V HA 0.465 4.585 4.120 -0.001 0.000 0.287 79 V C 0.388 176.318 176.094 -0.273 0.000 1.020 79 V CA -0.492 61.471 62.300 -0.562 0.000 0.850 79 V CB 2.072 33.254 31.823 -1.068 0.000 0.987 79 V HN 0.998 nan 8.190 nan 0.000 0.436 80 T N 3.047 117.518 114.554 -0.139 0.000 2.837 80 T HA 0.650 5.000 4.350 -0.001 0.000 0.285 80 T C 0.495 175.234 174.700 0.066 0.000 0.984 80 T CA -0.566 61.548 62.100 0.023 0.000 1.049 80 T CB 1.381 70.321 68.868 0.119 0.000 0.947 80 T HN 0.362 nan 8.240 nan 0.000 0.472 81 L N 1.336 122.622 121.223 0.106 0.000 2.664 81 L HA 0.342 4.682 4.340 -0.001 0.000 0.233 81 L C 0.675 177.644 176.870 0.164 0.000 1.113 81 L CA -0.442 54.482 54.840 0.140 0.000 0.896 81 L CB 0.198 42.382 42.059 0.208 0.000 1.163 81 L HN 0.908 nan 8.230 nan 0.000 0.497 82 C N -3.909 115.531 119.300 0.234 0.000 3.173 82 C HA 0.474 4.933 4.460 -0.001 0.000 0.310 82 C C 1.892 177.020 174.990 0.229 0.000 1.306 82 C CA -0.419 58.735 59.018 0.227 0.000 1.426 82 C CB 1.324 29.135 27.740 0.119 0.000 1.800 82 C HN 0.280 nan 8.230 nan 0.000 0.470 83 S N 0.194 115.964 115.700 0.118 0.000 2.382 83 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 83 S C 1.041 175.615 174.600 -0.043 0.000 1.027 83 S CA 2.184 60.360 58.200 -0.040 0.000 0.991 83 S CB -0.565 62.608 63.200 -0.044 0.000 0.823 83 S HN 0.854 nan 8.310 nan 0.000 0.469 84 D N 2.087 122.486 120.400 -0.001 0.000 2.144 84 D HA 0.025 4.665 4.640 -0.001 0.000 0.199 84 D C 2.309 178.600 176.300 -0.015 0.000 0.984 84 D CA 1.389 55.385 54.000 -0.006 0.000 0.834 84 D CB -0.507 40.300 40.800 0.012 0.000 0.955 84 D HN 0.605 nan 8.370 nan 0.000 0.465 85 A N 0.964 123.782 122.820 -0.004 0.000 1.930 85 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 85 A C 1.953 179.521 177.584 -0.027 0.000 1.175 85 A CA 1.763 53.789 52.037 -0.017 0.000 0.627 85 A CB -0.431 18.566 19.000 -0.004 0.000 0.815 85 A HN 0.083 nan 8.150 nan 0.000 0.443 86 D N -0.122 120.260 120.400 -0.031 0.000 2.117 86 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 86 D C 1.635 177.890 176.300 -0.075 0.000 0.987 86 D CA 1.435 55.392 54.000 -0.072 0.000 0.829 86 D CB -0.081 40.580 40.800 -0.232 0.000 0.961 86 D HN 0.389 nan 8.370 nan 0.000 0.460 87 N N -0.145 118.513 118.700 -0.071 0.000 2.376 87 N HA -0.030 4.710 4.740 -0.001 0.000 0.177 87 N C 0.971 176.459 175.510 -0.037 0.000 1.024 87 N CA 0.415 53.433 53.050 -0.054 0.000 0.893 87 N CB -0.117 38.339 38.487 -0.051 0.000 0.980 87 N HN 0.213 nan 8.380 nan 0.000 0.439 88 N N 0.393 119.073 118.700 -0.034 0.000 2.373 88 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 88 N C 0.257 175.748 175.510 -0.031 0.000 1.082 88 N CA -0.059 52.975 53.050 -0.027 0.000 0.885 88 N CB 0.125 38.598 38.487 -0.024 0.000 0.977 88 N HN 0.118 nan 8.380 nan 0.000 0.462 89 C N 3.216 122.493 119.300 -0.038 0.000 2.634 89 C HA 0.190 4.650 4.460 -0.001 0.000 0.418 89 C C -1.756 173.219 174.990 -0.026 0.000 1.373 89 C CA -1.199 57.794 59.018 -0.041 0.000 1.756 89 C CB -0.297 27.414 27.740 -0.049 0.000 2.589 89 C HN 0.247 nan 8.230 nan 0.000 0.602 90 P HA 0.184 nan 4.420 nan 0.000 0.270 90 P C -0.391 176.906 177.300 -0.004 0.000 1.223 90 P CA 0.053 63.149 63.100 -0.007 0.000 0.785 90 P CB 0.280 31.981 31.700 0.001 0.000 0.923 91 I N 1.590 122.159 120.570 -0.002 0.000 2.662 91 I HA -0.029 4.141 4.170 -0.001 0.000 0.285 91 I C 0.633 176.753 176.117 0.005 0.000 1.161 91 I CA 0.272 61.572 61.300 -0.000 0.000 1.415 91 I CB -0.305 37.695 38.000 -0.000 0.000 1.385 91 I HN 0.094 nan 8.210 nan 0.000 0.552 92 L N 8.007 129.235 121.223 0.007 0.000 2.421 92 L HA 0.397 4.736 4.340 -0.001 0.000 0.263 92 L C -2.007 174.871 176.870 0.013 0.000 1.122 92 L CA -1.832 53.016 54.840 0.014 0.000 0.804 92 L CB 0.101 42.170 42.059 0.017 0.000 1.150 92 L HN 0.325 nan 8.230 nan 0.000 0.457 93 P HA 0.095 nan 4.420 nan 0.000 0.269 93 P C -2.078 175.231 177.300 0.015 0.000 1.215 93 P CA -0.876 62.231 63.100 0.012 0.000 0.780 93 P CB 0.149 31.856 31.700 0.011 0.000 0.898 94 P HA -0.168 nan 4.420 nan 0.000 0.219 94 P C 0.831 178.143 177.300 0.020 0.000 1.146 94 P CA 1.280 64.389 63.100 0.015 0.000 0.808 94 P CB -0.192 31.515 31.700 0.012 0.000 0.779 95 N N -1.108 117.604 118.700 0.020 0.000 2.353 95 N HA -0.009 4.731 4.740 -0.001 0.000 0.185 95 N C -0.149 175.381 175.510 0.033 0.000 1.098 95 N CA 0.309 53.373 53.050 0.024 0.000 0.872 95 N CB -0.355 38.143 38.487 0.018 0.000 0.970 95 N HN -0.027 nan 8.380 nan 0.000 0.467 96 V N 1.739 121.672 119.914 0.032 0.000 2.364 96 V HA 0.195 4.314 4.120 -0.001 0.000 0.272 96 V C 0.370 176.489 176.094 0.043 0.000 1.036 96 V CA -0.825 61.499 62.300 0.040 0.000 0.880 96 V CB 0.923 32.767 31.823 0.036 0.000 0.991 96 V HN 0.083 nan 8.190 nan 0.000 0.460 97 K N 4.140 124.574 120.400 0.057 0.000 2.270 97 K HA 0.423 4.743 4.320 -0.001 0.000 0.276 97 K C -0.222 176.396 176.600 0.030 0.000 1.023 97 K CA -0.413 55.909 56.287 0.058 0.000 0.955 97 K CB 1.115 33.671 32.500 0.093 0.000 0.975 97 K HN 0.496 nan 8.250 nan 0.000 0.471 98 K N 2.775 123.191 120.400 0.025 0.000 2.397 98 K HA 0.229 4.548 4.320 -0.001 0.000 0.253 98 K C -1.217 175.394 176.600 0.018 0.000 0.932 98 K CA -0.406 55.879 56.287 -0.003 0.000 0.795 98 K CB 1.373 33.874 32.500 0.002 0.000 1.159 98 K HN 0.574 nan 8.250 nan 0.000 0.424 99 E N 1.739 121.922 120.200 -0.028 0.000 2.293 99 E HA 0.139 4.488 4.350 -0.001 0.000 0.270 99 E C -1.697 174.911 176.600 0.013 0.000 0.879 99 E CA -0.950 55.476 56.400 0.044 0.000 0.756 99 E CB 1.910 31.684 29.700 0.124 0.000 1.208 99 E HN 0.463 nan 8.360 nan 0.000 0.428 100 H N 2.208 121.317 119.070 0.065 0.000 2.581 100 H HA 0.295 4.851 4.556 -0.001 0.000 0.308 100 H C -1.468 174.006 175.328 0.244 0.000 1.040 100 H CA -0.642 55.443 56.048 0.062 0.000 1.231 100 H CB 0.421 30.204 29.762 0.036 0.000 1.396 100 H HN 0.314 nan 8.280 nan 0.000 0.467 101 W N 4.657 125.682 121.300 -0.458 0.000 2.347 101 W HA 0.439 5.099 4.660 -0.001 0.000 0.321 101 W C 0.314 176.353 176.519 -0.801 0.000 0.971 101 W CA -1.497 55.558 57.345 -0.484 0.000 1.508 101 W CB 0.658 30.040 29.460 -0.130 0.000 1.299 101 W HN 0.818 nan 8.180 nan 0.000 0.399 102 G N 2.199 110.542 108.800 -0.762 0.000 2.380 102 G HA2 0.520 4.480 3.960 -0.001 0.000 0.262 102 G HA3 0.520 4.480 3.960 -0.001 0.000 0.262 102 G C -1.324 173.156 174.900 -0.700 0.000 1.243 102 G CA -0.016 44.738 45.100 -0.577 0.000 0.865 102 G HN 0.211 nan 8.290 nan 0.000 0.513 103 F N 0.219 120.146 119.950 -0.038 0.000 2.576 103 F HA 0.279 4.805 4.527 -0.001 0.000 0.313 103 F C -0.000 175.778 175.800 -0.036 0.000 1.078 103 F CA -1.075 56.904 58.000 -0.036 0.000 0.921 103 F CB 2.093 41.070 39.000 -0.038 0.000 1.232 103 F HN 0.273 nan 8.300 nan 0.000 0.459 104 D N 1.050 121.527 120.400 0.127 0.000 2.443 104 D HA -0.004 4.636 4.640 -0.001 0.000 0.239 104 D C -0.450 175.853 176.300 0.005 0.000 1.136 104 D CA 0.276 54.300 54.000 0.040 0.000 0.879 104 D CB 0.642 41.444 40.800 0.003 0.000 1.195 104 D HN 0.362 nan 8.370 nan 0.000 0.443 105 D N 1.670 122.058 120.400 -0.020 0.000 2.339 105 D HA 0.073 4.713 4.640 -0.001 0.000 0.256 105 D C -1.503 174.699 176.300 -0.164 0.000 1.214 105 D CA -1.660 52.303 54.000 -0.062 0.000 0.877 105 D CB 1.107 41.898 40.800 -0.015 0.000 1.111 105 D HN 0.099 nan 8.370 nan 0.000 0.478 106 P HA 0.094 nan 4.420 nan 0.000 0.245 106 P C 0.021 176.981 177.300 -0.566 0.000 1.206 106 P CA -0.138 62.564 63.100 -0.664 0.000 0.781 106 P CB 0.191 31.101 31.700 -1.318 0.000 0.994 107 A N 0.680 123.364 122.820 -0.228 0.000 2.524 107 A HA 0.413 4.733 4.320 -0.001 0.000 0.250 107 A C 1.564 179.209 177.584 0.102 0.000 1.078 107 A CA 0.716 52.803 52.037 0.084 0.000 0.761 107 A CB -1.155 17.911 19.000 0.110 0.000 1.012 107 A HN 0.358 nan 8.150 nan 0.000 0.500 108 G N 1.720 110.638 108.800 0.197 0.000 2.179 108 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.260 108 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.260 108 G C 0.421 175.401 174.900 0.133 0.000 0.977 108 G CA 0.789 45.974 45.100 0.142 0.000 0.641 108 G HN 0.747 nan 8.290 nan 0.000 0.533 109 K N 0.746 121.233 120.400 0.146 0.000 2.240 109 K HA 0.503 4.822 4.320 -0.001 0.000 0.237 109 K C 0.742 177.467 176.600 0.209 0.000 1.027 109 K CA -0.654 55.703 56.287 0.116 0.000 0.937 109 K CB 0.539 33.054 32.500 0.025 0.000 1.171 109 K HN 0.469 nan 8.250 nan 0.000 0.479 110 E N 0.598 120.898 120.200 0.167 0.000 2.404 110 E HA -0.088 4.261 4.350 -0.001 0.000 0.261 110 E C 0.827 177.627 176.600 0.333 0.000 1.074 110 E CA -0.110 56.419 56.400 0.216 0.000 0.917 110 E CB 0.519 30.308 29.700 0.147 0.000 0.965 110 E HN 0.563 nan 8.360 nan 0.000 0.433 111 W N 2.880 124.282 121.300 0.170 0.000 2.331 111 W HA -0.255 4.405 4.660 -0.001 0.000 0.291 111 W C 1.666 178.306 176.519 0.202 0.000 1.214 111 W CA 1.798 59.261 57.345 0.197 0.000 1.228 111 W CB -0.064 29.433 29.460 0.062 0.000 1.135 111 W HN 0.591 nan 8.180 nan 0.000 0.537 112 S N 0.362 116.100 115.700 0.062 0.000 2.419 112 S HA -0.234 4.236 4.470 -0.001 0.000 0.235 112 S C 1.424 175.959 174.600 -0.109 0.000 1.019 112 S CA 1.472 59.629 58.200 -0.071 0.000 0.982 112 S CB -0.577 62.636 63.200 0.023 0.000 0.789 112 S HN 0.307 nan 8.310 nan 0.000 0.490 113 E N 0.525 120.694 120.200 -0.052 0.000 2.216 113 E HA 0.081 4.431 4.350 -0.001 0.000 0.192 113 E C 1.525 177.993 176.600 -0.220 0.000 0.988 113 E CA 0.523 56.853 56.400 -0.116 0.000 0.834 113 E CB -0.356 29.277 29.700 -0.110 0.000 0.772 113 E HN 0.649 nan 8.360 nan 0.000 0.479 114 F N 1.860 121.653 119.950 -0.262 0.000 2.186 114 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 114 F C 2.597 178.141 175.800 -0.427 0.000 1.090 114 F CA 1.146 58.945 58.000 -0.336 0.000 1.307 114 F CB -0.098 38.636 39.000 -0.443 0.000 1.019 114 F HN -0.003 nan 8.300 nan 0.000 0.489 115 Q N -0.296 119.263 119.800 -0.401 0.000 2.079 115 Q HA -0.216 4.123 4.340 -0.001 0.000 0.200 115 Q C 2.338 178.244 176.000 -0.158 0.000 0.974 115 Q CA 1.480 57.084 55.803 -0.331 0.000 0.840 115 Q CB -0.308 28.204 28.738 -0.377 0.000 0.898 115 Q HN 0.356 nan 8.270 nan 0.000 0.430 116 R N 0.459 120.873 120.500 -0.142 0.000 2.070 116 R HA -0.139 4.200 4.340 -0.001 0.000 0.233 116 R C 2.143 178.394 176.300 -0.081 0.000 1.137 116 R CA 1.464 57.510 56.100 -0.090 0.000 0.945 116 R CB -0.197 30.058 30.300 -0.075 0.000 0.845 116 R HN 0.094 nan 8.270 nan 0.000 0.430 117 V N 1.646 121.495 119.914 -0.107 0.000 2.407 117 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 117 V C 2.644 178.649 176.094 -0.148 0.000 1.055 117 V CA 2.077 64.310 62.300 -0.111 0.000 1.049 117 V CB -0.772 30.962 31.823 -0.149 0.000 0.662 117 V HN 0.434 nan 8.190 nan 0.000 0.455 118 R N 0.376 120.830 120.500 -0.076 0.000 2.083 118 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 118 R C 1.934 178.279 176.300 0.075 0.000 1.137 118 R CA 2.306 58.447 56.100 0.068 0.000 0.951 118 R CB -0.400 29.967 30.300 0.112 0.000 0.851 118 R HN 0.486 nan 8.270 nan 0.000 0.434 119 D N 0.242 120.630 120.400 -0.019 0.000 2.224 119 D HA -0.107 4.533 4.640 -0.001 0.000 0.205 119 D C 1.684 177.863 176.300 -0.203 0.000 0.965 119 D CA 1.015 54.944 54.000 -0.118 0.000 0.852 119 D CB -0.086 40.674 40.800 -0.066 0.000 0.947 119 D HN 0.464 nan 8.370 nan 0.000 0.494 120 E N 0.209 120.327 120.200 -0.136 0.000 2.106 120 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 120 E C 2.229 178.748 176.600 -0.134 0.000 0.984 120 E CA 0.356 56.726 56.400 -0.050 0.000 0.806 120 E CB 0.071 29.851 29.700 0.133 0.000 0.750 120 E HN 0.292 nan 8.360 nan 0.000 0.458 121 I N 1.302 121.606 120.570 -0.443 0.000 2.315 121 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 121 I C 2.578 178.395 176.117 -0.500 0.000 1.117 121 I CA 1.000 61.934 61.300 -0.611 0.000 1.404 121 I CB -0.187 37.429 38.000 -0.640 0.000 1.071 121 I HN 0.033 nan 8.210 nan 0.000 0.419 122 K N 1.581 121.478 120.400 -0.839 0.000 2.009 122 K HA -0.194 4.126 4.320 -0.001 0.000 0.210 122 K C 2.174 178.431 176.600 -0.572 0.000 1.049 122 K CA 1.573 57.134 56.287 -1.210 0.000 0.929 122 K CB -0.150 31.367 32.500 -1.637 0.000 0.714 122 K HN 0.266 nan 8.250 nan 0.000 0.440 123 L N 0.415 121.404 121.223 -0.390 0.000 2.083 123 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 123 L C 2.654 179.415 176.870 -0.182 0.000 1.083 123 L CA 1.165 55.864 54.840 -0.234 0.000 0.752 123 L CB -0.554 41.404 42.059 -0.168 0.000 0.899 123 L HN 0.327 nan 8.230 nan 0.000 0.433 124 A N 0.210 122.937 122.820 -0.156 0.000 1.930 124 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 124 A C 2.186 179.645 177.584 -0.208 0.000 1.175 124 A CA 1.224 53.130 52.037 -0.218 0.000 0.627 124 A CB -0.478 18.489 19.000 -0.056 0.000 0.815 124 A HN 0.351 nan 8.150 nan 0.000 0.443 125 I N -0.604 119.945 120.570 -0.035 0.000 2.439 125 I HA -0.189 3.980 4.170 -0.001 0.000 0.251 125 I C 2.358 178.529 176.117 0.090 0.000 1.139 125 I CA 1.147 62.533 61.300 0.143 0.000 1.438 125 I CB -0.332 37.759 38.000 0.151 0.000 1.085 125 I HN 0.406 nan 8.210 nan 0.000 0.427 126 E N 0.854 121.028 120.200 -0.043 0.000 2.106 126 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 126 E C 2.105 178.682 176.600 -0.039 0.000 0.984 126 E CA 0.871 57.244 56.400 -0.045 0.000 0.806 126 E CB 0.006 29.644 29.700 -0.103 0.000 0.750 126 E HN 0.335 nan 8.360 nan 0.000 0.458 127 K N 0.389 120.748 120.400 -0.068 0.000 2.097 127 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 127 K C 1.960 178.535 176.600 -0.041 0.000 1.050 127 K CA 0.840 57.079 56.287 -0.081 0.000 0.938 127 K CB -0.108 32.308 32.500 -0.141 0.000 0.718 127 K HN 0.040 nan 8.250 nan 0.000 0.442 128 F N 2.148 122.021 119.950 -0.129 0.000 2.134 128 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 128 F C 2.132 177.928 175.800 -0.006 0.000 1.097 128 F CA 1.557 59.531 58.000 -0.044 0.000 1.264 128 F CB -0.146 38.898 39.000 0.073 0.000 1.001 128 F HN -0.096 nan 8.300 nan 0.000 0.479 129 K N -0.030 120.306 120.400 -0.106 0.000 2.152 129 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 129 K C 1.893 178.412 176.600 -0.135 0.000 1.048 129 K CA 1.329 57.539 56.287 -0.128 0.000 0.933 129 K CB -0.398 32.106 32.500 0.006 0.000 0.721 129 K HN 0.328 nan 8.250 nan 0.000 0.447 130 L N 1.289 122.444 121.223 -0.113 0.000 2.610 130 L HA 0.039 4.379 4.340 -0.001 0.000 0.232 130 L C 0.727 177.537 176.870 -0.099 0.000 1.149 130 L CA 0.712 55.502 54.840 -0.084 0.000 0.872 130 L CB -0.215 41.807 42.059 -0.061 0.000 0.992 130 L HN 0.058 nan 8.230 nan 0.000 0.447 131 R N 0.000 120.400 120.500 -0.167 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 131 R CA 0.000 56.016 56.100 -0.139 0.000 0.921 131 R CB 0.000 30.181 30.300 -0.199 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535