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 3lbe_1_B DATA FIRST_RESID 4 DATA SEQUENCE NHLHEIRVFE NFDMVSFEKG HVIVTTEVVD KSLNYYGFAH GGYIFTLCDQ DATA SEQUENCE ISGLVSISTG FDAVTLQSSI NYLKSGKLGD TLLIDGRCVH DGRTTKVVDV DATA SEQUENCE TVTNQLKQEV AKATFTMFVT GKRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.335 175.510 -0.292 0.000 1.280 4 N CA 0.000 52.874 53.050 -0.293 0.000 0.885 4 N CB 0.000 38.312 38.487 -0.292 0.000 1.341 5 H N -0.529 118.382 119.070 -0.264 0.000 3.132 5 H HA -0.116 4.440 4.556 0.000 0.000 0.237 5 H C -0.664 174.524 175.328 -0.233 0.000 1.189 5 H CA 0.637 56.469 56.048 -0.360 0.000 1.129 5 H CB -1.191 28.182 29.762 -0.649 0.000 1.225 5 H HN 0.113 nan 8.280 nan 0.000 0.323 6 L N 0.568 121.665 121.223 -0.210 0.000 2.421 6 L HA 0.239 4.579 4.340 0.000 0.000 0.263 6 L C 1.572 178.231 176.870 -0.352 0.000 1.122 6 L CA 0.939 55.554 54.840 -0.375 0.000 0.804 6 L CB 0.253 41.920 42.059 -0.653 0.000 1.150 6 L HN 0.532 nan 8.230 nan 0.000 0.457 7 H N -1.143 117.898 119.070 -0.049 0.000 3.641 7 H HA -0.175 4.381 4.556 0.000 0.000 0.193 7 H C 1.021 176.338 175.328 -0.018 0.000 1.013 7 H CA 0.912 56.934 56.048 -0.044 0.000 1.212 7 H CB -0.620 29.108 29.762 -0.057 0.000 1.089 7 H HN 0.664 nan 8.280 nan 0.000 0.339 8 E N 0.948 121.196 120.200 0.080 0.000 2.106 8 E HA 0.023 4.373 4.350 0.000 0.000 0.192 8 E C 1.333 177.991 176.600 0.096 0.000 0.984 8 E CA 1.596 58.046 56.400 0.084 0.000 0.806 8 E CB 0.323 30.075 29.700 0.086 0.000 0.750 8 E HN 0.726 nan 8.360 nan 0.000 0.458 9 I N -2.901 117.729 120.570 0.100 0.000 2.969 9 I HA 0.427 4.598 4.170 0.000 0.000 0.307 9 I C -0.173 175.960 176.117 0.026 0.000 1.149 9 I CA -1.403 59.950 61.300 0.089 0.000 1.008 9 I CB 2.354 40.430 38.000 0.126 0.000 1.232 9 I HN -0.336 nan 8.210 nan 0.000 0.435 10 R N 2.456 122.929 120.500 -0.044 0.000 2.442 10 R HA 0.452 4.792 4.340 0.000 0.000 0.291 10 R C -1.209 174.838 176.300 -0.421 0.000 1.069 10 R CA -0.339 55.600 56.100 -0.268 0.000 1.022 10 R CB 0.956 31.012 30.300 -0.407 0.000 0.976 10 R HN 0.629 nan 8.270 nan 0.000 0.443 11 V N 7.239 126.930 119.914 -0.371 0.000 2.368 11 V HA 0.126 4.246 4.120 0.000 0.000 0.266 11 V C 0.220 176.114 176.094 -0.334 0.000 1.045 11 V CA -0.031 62.133 62.300 -0.227 0.000 0.899 11 V CB 0.834 32.531 31.823 -0.209 0.000 1.006 11 V HN 0.785 nan 8.190 nan 0.000 0.470 12 F N 1.217 121.242 119.950 0.124 0.000 2.446 12 F HA 0.278 4.806 4.527 0.000 0.000 0.292 12 F C 1.218 177.103 175.800 0.141 0.000 1.096 12 F CA 0.231 58.303 58.000 0.119 0.000 1.438 12 F CB 0.466 39.540 39.000 0.124 0.000 1.107 12 F HN 0.351 nan 8.300 nan 0.000 0.546 13 E N 0.939 121.335 120.200 0.326 0.000 2.191 13 E HA 0.207 4.557 4.350 0.000 0.000 0.263 13 E C -0.989 175.764 176.600 0.255 0.000 0.881 13 E CA -0.537 56.035 56.400 0.288 0.000 0.757 13 E CB 0.959 30.806 29.700 0.246 0.000 1.147 13 E HN 0.256 nan 8.360 nan 0.000 0.414 14 N N 2.357 121.157 118.700 0.167 0.000 2.353 14 N HA 0.143 4.883 4.740 0.000 0.000 0.248 14 N C -0.437 175.159 175.510 0.144 0.000 1.240 14 N CA 0.640 53.712 53.050 0.036 0.000 0.862 14 N CB 0.206 38.706 38.487 0.022 0.000 1.086 14 N HN 0.330 nan 8.380 nan 0.000 0.453 15 F N -1.591 118.373 119.950 0.023 0.000 2.713 15 F HA 0.496 5.023 4.527 0.000 0.000 0.311 15 F C -1.601 174.199 175.800 0.000 0.000 1.141 15 F CA -1.384 56.624 58.000 0.013 0.000 0.939 15 F CB 1.251 40.246 39.000 -0.007 0.000 1.325 15 F HN 0.142 nan 8.300 nan 0.000 0.453 16 D N 2.356 122.902 120.400 0.242 0.000 2.278 16 D HA 0.329 4.969 4.640 0.000 0.000 0.245 16 D C -0.701 175.759 176.300 0.267 0.000 1.052 16 D CA -0.294 53.792 54.000 0.144 0.000 0.834 16 D CB 2.213 43.058 40.800 0.075 0.000 1.194 16 D HN 0.659 nan 8.370 nan 0.000 0.481 17 M N 2.636 122.372 119.600 0.227 0.000 2.238 17 M HA 0.024 4.504 4.480 0.000 0.000 0.350 17 M C -0.150 176.215 176.300 0.107 0.000 1.321 17 M CA 0.276 55.701 55.300 0.208 0.000 1.097 17 M CB 0.942 33.650 32.600 0.180 0.000 1.713 17 M HN 0.219 nan 8.290 nan 0.000 0.455 18 V N 2.170 122.126 119.914 0.070 0.000 2.743 18 V HA 0.311 4.431 4.120 0.000 0.000 0.237 18 V C 0.416 176.519 176.094 0.015 0.000 1.113 18 V CA 0.730 63.047 62.300 0.029 0.000 1.141 18 V CB 0.611 32.434 31.823 0.001 0.000 0.873 18 V HN 0.859 nan 8.190 nan 0.000 0.486 19 S N -0.949 114.744 115.700 -0.012 0.000 2.533 19 S HA 0.650 5.121 4.470 0.000 0.000 0.271 19 S C -2.003 172.586 174.600 -0.018 0.000 1.143 19 S CA -0.403 57.781 58.200 -0.027 0.000 0.891 19 S CB 1.712 64.842 63.200 -0.117 0.000 1.105 19 S HN 0.207 nan 8.310 nan 0.000 0.468 20 F N 3.279 123.142 119.950 -0.146 0.000 2.659 20 F HA 0.600 5.127 4.527 0.000 0.000 0.342 20 F C -0.476 175.220 175.800 -0.174 0.000 1.168 20 F CA -0.156 57.708 58.000 -0.227 0.000 1.003 20 F CB 1.057 39.822 39.000 -0.393 0.000 1.267 20 F HN 0.681 nan 8.300 nan 0.000 0.463 21 E N 3.113 123.104 120.200 -0.348 0.000 2.433 21 E HA 0.258 4.608 4.350 0.000 0.000 0.273 21 E C -1.413 175.020 176.600 -0.279 0.000 0.950 21 E CA -1.508 54.785 56.400 -0.178 0.000 0.796 21 E CB 1.897 31.559 29.700 -0.062 0.000 1.330 21 E HN 0.385 nan 8.360 nan 0.000 0.455 22 K N 0.675 121.000 120.400 -0.125 0.000 2.402 22 K HA 0.058 4.378 4.320 0.000 0.000 0.279 22 K C 0.566 177.104 176.600 -0.104 0.000 1.082 22 K CA 1.231 57.452 56.287 -0.109 0.000 1.080 22 K CB -0.425 32.055 32.500 -0.034 0.000 0.899 22 K HN 0.773 nan 8.250 nan 0.000 0.469 23 G N 3.329 112.043 108.800 -0.143 0.000 2.162 23 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 23 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 23 G C -0.244 174.622 174.900 -0.056 0.000 0.976 23 G CA 0.577 45.617 45.100 -0.100 0.000 0.655 23 G HN 0.860 nan 8.290 nan 0.000 0.533 24 H N -1.272 117.644 119.070 -0.257 0.000 3.224 24 H HA 0.493 5.050 4.556 0.000 0.000 0.331 24 H C -1.407 173.746 175.328 -0.292 0.000 1.002 24 H CA -0.525 55.389 56.048 -0.222 0.000 1.473 24 H CB 1.694 31.366 29.762 -0.150 0.000 1.830 24 H HN 0.153 nan 8.280 nan 0.000 0.485 25 V N 7.007 126.715 119.914 -0.343 0.000 2.656 25 V HA 0.453 4.574 4.120 0.000 0.000 0.307 25 V C -0.139 175.755 176.094 -0.333 0.000 1.051 25 V CA -0.625 61.433 62.300 -0.403 0.000 0.893 25 V CB 2.198 33.804 31.823 -0.361 0.000 0.999 25 V HN 0.580 nan 8.190 nan 0.000 0.426 26 I N 4.772 125.171 120.570 -0.285 0.000 2.533 26 I HA 0.735 4.905 4.170 0.000 0.000 0.290 26 I C -0.567 175.478 176.117 -0.119 0.000 1.056 26 I CA -0.889 60.292 61.300 -0.199 0.000 1.057 26 I CB 2.107 39.990 38.000 -0.195 0.000 1.240 26 I HN 0.546 nan 8.210 nan 0.000 0.423 27 V N 1.652 121.495 119.914 -0.118 0.000 3.160 27 V HA 0.810 4.930 4.120 0.000 0.000 0.310 27 V C -0.754 175.336 176.094 -0.007 0.000 1.181 27 V CA -0.400 61.871 62.300 -0.047 0.000 1.047 27 V CB 2.122 33.840 31.823 -0.176 0.000 1.068 27 V HN 0.762 nan 8.190 nan 0.000 0.441 28 T N 0.480 115.080 114.554 0.078 0.000 2.906 28 T HA 0.768 5.118 4.350 0.000 0.000 0.295 28 T C -0.753 174.025 174.700 0.129 0.000 1.061 28 T CA 0.316 62.462 62.100 0.075 0.000 1.000 28 T CB 1.844 70.749 68.868 0.061 0.000 1.103 28 T HN 1.466 nan 8.240 nan 0.000 0.486 29 T N 1.615 116.240 114.554 0.118 0.000 2.792 29 T HA 0.531 4.882 4.350 0.000 0.000 0.303 29 T C -1.897 172.889 174.700 0.143 0.000 1.310 29 T CA -0.592 61.600 62.100 0.153 0.000 1.007 29 T CB 1.945 70.937 68.868 0.206 0.000 1.335 29 T HN 0.716 nan 8.240 nan 0.000 0.504 30 E N 1.441 121.729 120.200 0.147 0.000 2.199 30 E HA 0.593 4.943 4.350 0.000 0.000 0.269 30 E C -0.985 175.697 176.600 0.137 0.000 0.899 30 E CA -0.748 55.725 56.400 0.122 0.000 0.772 30 E CB 1.600 31.349 29.700 0.082 0.000 1.155 30 E HN 0.433 nan 8.360 nan 0.000 0.408 31 V N 5.396 125.380 119.914 0.117 0.000 2.439 31 V HA 0.119 4.239 4.120 0.000 0.000 0.271 31 V C 0.479 176.574 176.094 0.001 0.000 1.040 31 V CA -0.086 62.243 62.300 0.048 0.000 1.002 31 V CB 0.261 32.123 31.823 0.065 0.000 1.000 31 V HN 0.493 nan 8.190 nan 0.000 0.477 32 V N 1.720 121.602 119.914 -0.053 0.000 3.204 32 V HA 0.548 4.668 4.120 0.000 0.000 0.316 32 V C 1.067 177.126 176.094 -0.059 0.000 1.160 32 V CA -0.341 61.940 62.300 -0.031 0.000 1.044 32 V CB 1.672 33.492 31.823 -0.005 0.000 1.136 32 V HN 0.621 nan 8.190 nan 0.000 0.455 33 D N 0.442 120.826 120.400 -0.027 0.000 2.133 33 D HA -0.272 4.369 4.640 0.000 0.000 0.195 33 D C 1.903 178.177 176.300 -0.043 0.000 0.997 33 D CA 2.301 56.286 54.000 -0.024 0.000 0.840 33 D CB -0.045 40.752 40.800 -0.005 0.000 0.947 33 D HN 0.785 nan 8.370 nan 0.000 0.452 34 K N -0.488 119.887 120.400 -0.041 0.000 2.228 34 K HA -0.133 4.187 4.320 0.000 0.000 0.205 34 K C 1.350 177.916 176.600 -0.056 0.000 1.045 34 K CA 1.540 57.806 56.287 -0.035 0.000 0.931 34 K CB -0.010 32.487 32.500 -0.004 0.000 0.727 34 K HN 0.097 nan 8.250 nan 0.000 0.458 35 S N 0.204 115.820 115.700 -0.140 0.000 2.556 35 S HA 0.184 4.654 4.470 0.000 0.000 0.216 35 S C 0.253 174.839 174.600 -0.023 0.000 0.970 35 S CA -0.283 57.811 58.200 -0.177 0.000 0.912 35 S CB 0.187 62.846 63.200 -0.903 0.000 0.790 35 S HN 0.154 nan 8.310 nan 0.000 0.504 36 L N 3.705 124.896 121.223 -0.052 0.000 2.349 36 L HA 0.309 4.649 4.340 0.000 0.000 0.275 36 L C 0.457 177.272 176.870 -0.091 0.000 1.115 36 L CA -0.766 54.061 54.840 -0.022 0.000 0.820 36 L CB 0.282 42.331 42.059 -0.017 0.000 1.135 36 L HN 0.239 nan 8.230 nan 0.000 0.445 37 N N 1.064 119.720 118.700 -0.073 0.000 2.405 37 N HA 0.018 4.758 4.740 0.000 0.000 0.269 37 N C 0.298 175.669 175.510 -0.230 0.000 1.249 37 N CA -0.285 52.616 53.050 -0.249 0.000 0.974 37 N CB 0.229 38.610 38.487 -0.177 0.000 1.204 37 N HN 0.314 nan 8.380 nan 0.000 0.565 38 Y N -1.664 118.463 120.300 -0.288 0.000 2.578 38 Y HA 0.061 4.611 4.550 0.000 0.000 0.297 38 Y C 0.628 176.364 175.900 -0.275 0.000 1.176 38 Y CA 0.163 58.096 58.100 -0.280 0.000 1.315 38 Y CB -0.667 37.619 38.460 -0.291 0.000 1.031 38 Y HN 0.481 nan 8.280 nan 0.000 0.524 39 Y N -0.815 119.412 120.300 -0.121 0.000 2.490 39 Y HA 0.328 4.878 4.550 0.001 0.000 0.281 39 Y C 2.040 177.517 175.900 -0.705 0.000 1.174 39 Y CA -0.190 57.674 58.100 -0.393 0.000 1.295 39 Y CB -0.251 37.930 38.460 -0.465 0.000 1.062 39 Y HN 0.134 nan 8.280 nan 0.000 0.522 40 G N -0.656 107.973 108.800 -0.286 0.000 2.132 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 40 G C -0.306 174.540 174.900 -0.089 0.000 0.989 40 G CA -0.250 44.723 45.100 -0.212 0.000 0.676 40 G HN 0.109 nan 8.290 nan 0.000 0.522 41 F N 0.621 120.636 119.950 0.109 0.000 2.507 41 F HA 0.821 5.348 4.527 0.000 0.000 0.327 41 F C 0.723 176.569 175.800 0.077 0.000 1.068 41 F CA -1.671 56.385 58.000 0.094 0.000 0.965 41 F CB 1.396 40.463 39.000 0.112 0.000 1.192 41 F HN 0.325 nan 8.300 nan 0.000 0.476 42 A N 1.210 124.201 122.820 0.285 0.000 2.524 42 A HA 0.235 4.555 4.320 0.000 0.000 0.250 42 A C -0.069 177.656 177.584 0.235 0.000 1.078 42 A CA -0.183 51.965 52.037 0.184 0.000 0.761 42 A CB -1.152 17.978 19.000 0.217 0.000 1.012 42 A HN 0.916 nan 8.150 nan 0.000 0.500 43 H N 0.491 119.642 119.070 0.135 0.000 2.679 43 H HA 0.465 5.021 4.556 0.000 0.000 0.369 43 H C 1.295 176.708 175.328 0.142 0.000 1.178 43 H CA -0.124 55.987 56.048 0.105 0.000 1.419 43 H CB 0.741 30.524 29.762 0.035 0.000 1.458 43 H HN 0.452 nan 8.280 nan 0.000 0.605 44 G N 1.369 110.180 108.800 0.017 0.000 2.442 44 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 44 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 44 G C 1.625 176.600 174.900 0.125 0.000 1.141 44 G CA 0.443 45.474 45.100 -0.116 0.000 0.763 44 G HN 0.840 nan 8.290 nan 0.000 0.554 45 G N -0.424 108.413 108.800 0.061 0.000 2.421 45 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 45 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 45 G C 1.560 176.441 174.900 -0.032 0.000 1.143 45 G CA 1.009 46.173 45.100 0.106 0.000 0.784 45 G HN 0.460 nan 8.290 nan 0.000 0.541 46 Y N 1.252 121.123 120.300 -0.715 0.000 2.133 46 Y HA -0.015 4.535 4.550 0.000 0.000 0.287 46 Y C 2.500 178.380 175.900 -0.032 0.000 1.134 46 Y CA 1.286 59.182 58.100 -0.341 0.000 1.133 46 Y CB -0.230 37.976 38.460 -0.424 0.000 0.987 46 Y HN 0.157 nan 8.280 nan 0.000 0.502 47 I N -0.637 119.910 120.570 -0.037 0.000 2.226 47 I HA -0.300 3.870 4.170 0.000 0.000 0.245 47 I C 2.283 178.428 176.117 0.046 0.000 1.100 47 I CA 1.726 63.020 61.300 -0.009 0.000 1.374 47 I CB -0.575 37.589 38.000 0.273 0.000 1.057 47 I HN 0.284 nan 8.210 nan 0.000 0.413 48 F N 1.602 121.600 119.950 0.079 0.000 2.126 48 F HA -0.271 4.256 4.527 0.000 0.000 0.299 48 F C 2.559 178.410 175.800 0.084 0.000 1.096 48 F CA 2.087 60.161 58.000 0.124 0.000 1.255 48 F CB -0.445 38.656 39.000 0.168 0.000 0.997 48 F HN -0.061 nan 8.300 nan 0.000 0.479 49 T N 1.453 116.115 114.554 0.179 0.000 2.788 49 T HA -0.167 4.183 4.350 0.000 0.000 0.268 49 T C 2.107 176.744 174.700 -0.106 0.000 1.044 49 T CA 1.630 63.778 62.100 0.079 0.000 1.139 49 T CB -0.484 68.466 68.868 0.137 0.000 0.867 49 T HN 0.242 nan 8.240 nan 0.000 0.454 50 L N 0.362 121.460 121.223 -0.208 0.000 2.079 50 L HA -0.133 4.207 4.340 0.000 0.000 0.210 50 L C 2.795 179.474 176.870 -0.318 0.000 1.081 50 L CA 0.968 55.652 54.840 -0.260 0.000 0.752 50 L CB -0.667 41.199 42.059 -0.321 0.000 0.896 50 L HN 0.392 nan 8.230 nan 0.000 0.433 51 C N -0.726 118.370 119.300 -0.341 0.000 2.457 51 C HA -0.126 4.334 4.460 0.000 0.000 0.278 51 C C 2.498 176.935 174.990 -0.922 0.000 1.309 51 C CA 0.607 59.340 59.018 -0.474 0.000 1.735 51 C CB -0.611 26.985 27.740 -0.241 0.000 1.992 51 C HN 0.555 nan 8.230 nan 0.000 0.493 52 D N 0.356 120.247 120.400 -0.849 0.000 2.117 52 D HA -0.139 4.501 4.640 0.000 0.000 0.198 52 D C 2.269 178.287 176.300 -0.470 0.000 0.982 52 D CA 1.369 54.873 54.000 -0.827 0.000 0.828 52 D CB -0.221 40.422 40.800 -0.263 0.000 0.967 52 D HN 0.519 nan 8.370 nan 0.000 0.464 53 Q N -0.126 119.508 119.800 -0.278 0.000 2.061 53 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 53 Q C 2.472 178.303 176.000 -0.280 0.000 0.984 53 Q CA 1.108 56.813 55.803 -0.164 0.000 0.846 53 Q CB -0.161 28.522 28.738 -0.091 0.000 0.902 53 Q HN 0.410 nan 8.270 nan 0.000 0.421 54 I N 0.162 120.488 120.570 -0.407 0.000 2.493 54 I HA -0.232 3.939 4.170 0.000 0.000 0.254 54 I C 1.783 177.693 176.117 -0.345 0.000 1.160 54 I CA 0.730 61.797 61.300 -0.388 0.000 1.445 54 I CB 0.123 37.887 38.000 -0.393 0.000 1.086 54 I HN 0.118 nan 8.210 nan 0.000 0.433 55 S N 0.397 115.811 115.700 -0.478 0.000 2.383 55 S HA -0.088 4.382 4.470 0.000 0.000 0.227 55 S C 1.943 176.417 174.600 -0.209 0.000 1.026 55 S CA 1.141 59.097 58.200 -0.407 0.000 0.981 55 S CB -0.498 62.279 63.200 -0.705 0.000 0.818 55 S HN 0.683 nan 8.310 nan 0.000 0.472 56 G N 1.728 110.425 108.800 -0.171 0.000 2.402 56 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 56 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 56 G C 1.325 176.221 174.900 -0.007 0.000 1.162 56 G CA 0.477 45.552 45.100 -0.041 0.000 0.777 56 G HN 0.425 nan 8.290 nan 0.000 0.539 57 L N 0.241 121.444 121.223 -0.034 0.000 2.046 57 L HA -0.098 4.242 4.340 0.000 0.000 0.208 57 L C 2.996 179.834 176.870 -0.054 0.000 1.077 57 L CA 0.498 55.365 54.840 0.046 0.000 0.747 57 L CB -0.462 41.615 42.059 0.031 0.000 0.896 57 L HN 0.092 nan 8.230 nan 0.000 0.432 58 V N -0.988 118.838 119.914 -0.147 0.000 2.343 58 V HA -0.268 3.852 4.120 0.000 0.000 0.247 58 V C 2.568 178.604 176.094 -0.097 0.000 1.051 58 V CA 1.948 64.136 62.300 -0.186 0.000 1.036 58 V CB -0.365 31.361 31.823 -0.160 0.000 0.654 58 V HN 0.381 nan 8.190 nan 0.000 0.451 59 S N 0.110 115.790 115.700 -0.033 0.000 2.359 59 S HA -0.204 4.267 4.470 0.000 0.000 0.223 59 S C 1.893 176.549 174.600 0.093 0.000 1.039 59 S CA 1.981 60.205 58.200 0.040 0.000 1.042 59 S CB -0.435 62.800 63.200 0.059 0.000 0.915 59 S HN 0.507 nan 8.310 nan 0.000 0.439 60 I N 1.968 122.597 120.570 0.099 0.000 2.264 60 I HA -0.211 3.959 4.170 0.000 0.000 0.248 60 I C 2.650 178.863 176.117 0.160 0.000 1.111 60 I CA 1.413 62.803 61.300 0.150 0.000 1.382 60 I CB -0.474 37.647 38.000 0.200 0.000 1.060 60 I HN 0.389 nan 8.210 nan 0.000 0.418 61 S N -0.180 115.551 115.700 0.053 0.000 2.442 61 S HA -0.164 4.306 4.470 0.000 0.000 0.236 61 S C 1.922 176.504 174.600 -0.030 0.000 1.007 61 S CA 1.421 59.553 58.200 -0.114 0.000 0.965 61 S CB -0.936 61.843 63.200 -0.701 0.000 0.773 61 S HN 0.599 nan 8.310 nan 0.000 0.504 62 T N -3.026 111.548 114.554 0.033 0.000 3.129 62 T HA 0.480 4.830 4.350 0.000 0.000 0.251 62 T C 1.470 176.274 174.700 0.173 0.000 1.117 62 T CA 0.595 62.762 62.100 0.111 0.000 1.034 62 T CB -0.198 68.756 68.868 0.144 0.000 0.968 62 T HN 1.279 nan 8.240 nan 0.000 0.526 63 G N 0.452 109.283 108.800 0.052 0.000 2.138 63 G HA2 -0.086 3.874 3.960 0.000 0.000 0.193 63 G HA3 -0.086 3.874 3.960 0.000 0.000 0.193 63 G C -0.264 174.284 174.900 -0.587 0.000 0.998 63 G CA -0.436 44.519 45.100 -0.241 0.000 0.668 63 G HN 0.529 nan 8.290 nan 0.000 0.516 64 F N 0.453 120.414 119.950 0.018 0.000 2.588 64 F HA 0.514 5.042 4.527 0.000 0.000 0.310 64 F C -0.106 175.711 175.800 0.028 0.000 1.082 64 F CA -1.135 56.873 58.000 0.013 0.000 0.929 64 F CB 1.592 40.584 39.000 -0.013 0.000 1.254 64 F HN -0.126 nan 8.300 nan 0.000 0.455 65 D N 1.610 122.136 120.400 0.210 0.000 2.304 65 D HA 0.648 5.289 4.640 0.000 0.000 0.247 65 D C -0.604 175.797 176.300 0.169 0.000 1.089 65 D CA 0.260 54.356 54.000 0.160 0.000 0.910 65 D CB 1.873 42.748 40.800 0.124 0.000 1.199 65 D HN 0.677 nan 8.370 nan 0.000 0.426 66 A N 0.871 123.777 122.820 0.144 0.000 2.604 66 A HA 0.541 4.861 4.320 0.000 0.000 0.295 66 A C -0.821 176.856 177.584 0.155 0.000 1.067 66 A CA -0.777 51.347 52.037 0.145 0.000 0.683 66 A CB 1.240 20.306 19.000 0.110 0.000 1.281 66 A HN 0.321 nan 8.150 nan 0.000 0.407 67 V N -0.945 119.086 119.914 0.194 0.000 2.769 67 V HA 0.823 4.943 4.120 0.000 0.000 0.312 67 V C 0.106 176.313 176.094 0.188 0.000 1.058 67 V CA -0.531 61.873 62.300 0.174 0.000 0.952 67 V CB 1.302 33.218 31.823 0.155 0.000 1.019 67 V HN 0.883 nan 8.190 nan 0.000 0.445 68 T N 4.426 119.088 114.554 0.179 0.000 2.834 68 T HA 0.264 4.614 4.350 0.000 0.000 0.298 68 T C 0.654 175.454 174.700 0.167 0.000 0.966 68 T CA 0.371 62.600 62.100 0.215 0.000 1.141 68 T CB 1.086 70.127 68.868 0.288 0.000 0.905 68 T HN 0.819 nan 8.240 nan 0.000 0.535 69 L N 2.212 123.530 121.223 0.159 0.000 2.286 69 L HA 0.391 4.731 4.340 0.000 0.000 0.203 69 L C 0.526 177.435 176.870 0.066 0.000 1.068 69 L CA 1.210 56.111 54.840 0.102 0.000 0.811 69 L CB 0.161 42.306 42.059 0.143 0.000 0.989 69 L HN 0.513 nan 8.230 nan 0.000 0.467 70 Q N -0.414 119.425 119.800 0.065 0.000 2.426 70 Q HA 0.406 4.746 4.340 0.000 0.000 0.278 70 Q C -1.854 174.105 176.000 -0.068 0.000 1.007 70 Q CA -0.257 55.550 55.803 0.006 0.000 0.850 70 Q CB 2.118 30.854 28.738 -0.003 0.000 1.427 70 Q HN 0.114 nan 8.270 nan 0.000 0.391 71 S N 1.094 116.709 115.700 -0.141 0.000 2.536 71 S HA 0.707 5.177 4.470 0.000 0.000 0.271 71 S C -1.792 172.671 174.600 -0.230 0.000 1.134 71 S CA -0.252 57.719 58.200 -0.382 0.000 0.897 71 S CB 1.773 64.534 63.200 -0.732 0.000 1.094 71 S HN 0.501 nan 8.310 nan 0.000 0.473 72 S N 3.679 119.220 115.700 -0.265 0.000 2.532 72 S HA 0.787 5.257 4.470 0.000 0.000 0.299 72 S C -1.092 173.415 174.600 -0.155 0.000 1.105 72 S CA -0.668 57.444 58.200 -0.146 0.000 1.018 72 S CB 0.759 63.895 63.200 -0.105 0.000 1.021 72 S HN 0.736 nan 8.310 nan 0.000 0.483 73 I N 4.394 124.899 120.570 -0.109 0.000 2.647 73 I HA 0.531 4.701 4.170 0.000 0.000 0.295 73 I C -1.295 174.670 176.117 -0.253 0.000 1.078 73 I CA -0.641 60.547 61.300 -0.188 0.000 1.048 73 I CB 1.789 39.684 38.000 -0.175 0.000 1.239 73 I HN 0.603 nan 8.210 nan 0.000 0.421 74 N N 6.005 124.531 118.700 -0.291 0.000 2.342 74 N HA 0.335 5.075 4.740 0.000 0.000 0.293 74 N C -1.855 173.462 175.510 -0.323 0.000 1.026 74 N CA -0.391 52.530 53.050 -0.215 0.000 0.857 74 N CB 1.723 40.155 38.487 -0.093 0.000 1.256 74 N HN 0.416 nan 8.380 nan 0.000 0.484 75 Y N 2.382 122.694 120.300 0.019 0.000 2.434 75 Y HA 0.258 4.808 4.550 0.000 0.000 0.341 75 Y C 1.389 177.281 175.900 -0.013 0.000 0.965 75 Y CA -0.417 57.689 58.100 0.010 0.000 1.205 75 Y CB 0.911 39.383 38.460 0.019 0.000 1.121 75 Y HN 0.412 nan 8.280 nan 0.000 0.507 76 L N 1.966 123.237 121.223 0.080 0.000 2.253 76 L HA 0.215 4.555 4.340 0.000 0.000 0.205 76 L C 0.673 177.550 176.870 0.011 0.000 1.078 76 L CA 0.604 55.462 54.840 0.031 0.000 0.805 76 L CB 0.298 42.361 42.059 0.006 0.000 0.963 76 L HN 0.373 nan 8.230 nan 0.000 0.459 77 K N -0.459 119.946 120.400 0.009 0.000 2.527 77 K HA 0.351 4.671 4.320 0.000 0.000 0.260 77 K C -1.033 175.527 176.600 -0.066 0.000 0.937 77 K CA -0.494 55.768 56.287 -0.041 0.000 0.826 77 K CB 2.248 34.734 32.500 -0.023 0.000 1.359 77 K HN -0.216 nan 8.250 nan 0.000 0.434 78 S N 0.654 116.235 115.700 -0.198 0.000 2.576 78 S HA 0.303 4.773 4.470 0.000 0.000 0.276 78 S C 0.071 174.635 174.600 -0.059 0.000 1.339 78 S CA -0.435 57.606 58.200 -0.265 0.000 1.039 78 S CB 1.187 63.864 63.200 -0.873 0.000 0.902 78 S HN 0.663 nan 8.310 nan 0.000 0.516 79 G N 2.435 111.264 108.800 0.049 0.000 2.372 79 G HA2 0.486 4.446 3.960 0.000 0.000 0.283 79 G HA3 0.486 4.446 3.960 0.000 0.000 0.283 79 G C -0.510 174.488 174.900 0.164 0.000 1.177 79 G CA -0.553 44.619 45.100 0.120 0.000 0.842 79 G HN 0.401 nan 8.290 nan 0.000 0.503 80 K N 1.009 121.496 120.400 0.145 0.000 2.295 80 K HA 0.378 4.698 4.320 0.000 0.000 0.239 80 K C -0.412 176.254 176.600 0.109 0.000 0.991 80 K CA -1.320 55.064 56.287 0.162 0.000 0.845 80 K CB 2.406 34.996 32.500 0.151 0.000 1.197 80 K HN 0.375 nan 8.250 nan 0.000 0.441 81 L N 1.280 122.558 121.223 0.092 0.000 2.578 81 L HA 0.091 4.431 4.340 0.000 0.000 0.279 81 L C 1.127 178.031 176.870 0.056 0.000 1.227 81 L CA 2.239 57.114 54.840 0.057 0.000 0.900 81 L CB -0.495 41.591 42.059 0.046 0.000 1.144 81 L HN 0.982 nan 8.230 nan 0.000 0.496 82 G N 2.392 111.221 108.800 0.049 0.000 2.199 82 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 82 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 82 G C 0.223 175.158 174.900 0.058 0.000 0.982 82 G CA 0.182 45.311 45.100 0.049 0.000 0.632 82 G HN 0.706 nan 8.290 nan 0.000 0.529 83 D N 1.149 121.591 120.400 0.070 0.000 2.423 83 D HA 0.469 5.109 4.640 0.000 0.000 0.238 83 D C 0.550 176.898 176.300 0.080 0.000 1.142 83 D CA 0.853 54.898 54.000 0.075 0.000 0.884 83 D CB 0.843 41.696 40.800 0.088 0.000 1.199 83 D HN 0.099 nan 8.370 nan 0.000 0.438 84 T N 2.269 116.865 114.554 0.070 0.000 2.771 84 T HA 0.471 4.821 4.350 0.000 0.000 0.281 84 T C 0.085 174.827 174.700 0.071 0.000 0.982 84 T CA -0.607 61.537 62.100 0.072 0.000 0.978 84 T CB 0.486 69.388 68.868 0.056 0.000 0.930 84 T HN 0.067 nan 8.240 nan 0.000 0.447 85 L N 3.755 125.027 121.223 0.082 0.000 2.307 85 L HA 0.603 4.943 4.340 0.000 0.000 0.284 85 L C -0.672 176.222 176.870 0.041 0.000 1.023 85 L CA -1.146 53.733 54.840 0.066 0.000 0.810 85 L CB 1.514 43.623 42.059 0.084 0.000 1.231 85 L HN 0.367 nan 8.230 nan 0.000 0.423 86 L N 4.708 125.943 121.223 0.021 0.000 2.287 86 L HA 0.555 4.895 4.340 0.000 0.000 0.287 86 L C -0.748 176.109 176.870 -0.022 0.000 1.022 86 L CA 0.021 54.862 54.840 0.003 0.000 0.814 86 L CB 1.170 43.233 42.059 0.006 0.000 1.217 86 L HN 0.358 nan 8.230 nan 0.000 0.420 87 I N 5.024 125.562 120.570 -0.053 0.000 2.362 87 I HA 0.408 4.579 4.170 0.000 0.000 0.289 87 I C -0.502 175.554 176.117 -0.103 0.000 0.994 87 I CA -0.178 61.068 61.300 -0.092 0.000 1.158 87 I CB 1.518 39.429 38.000 -0.148 0.000 1.315 87 I HN 0.495 nan 8.210 nan 0.000 0.451 88 D N 5.365 125.720 120.400 -0.074 0.000 2.492 88 D HA 0.513 5.153 4.640 0.000 0.000 0.248 88 D C -0.587 175.689 176.300 -0.041 0.000 1.101 88 D CA -0.375 53.603 54.000 -0.038 0.000 0.840 88 D CB 2.176 42.998 40.800 0.036 0.000 1.209 88 D HN 0.673 nan 8.370 nan 0.000 0.524 89 G N 3.079 111.848 108.800 -0.051 0.000 2.470 89 G HA2 0.618 4.578 3.960 0.000 0.000 0.320 89 G HA3 0.618 4.578 3.960 0.000 0.000 0.320 89 G C -0.592 174.321 174.900 0.022 0.000 1.245 89 G CA -0.690 44.370 45.100 -0.066 0.000 0.935 89 G HN 0.418 nan 8.290 nan 0.000 0.476 90 R N 1.063 121.555 120.500 -0.014 0.000 2.575 90 R HA 0.355 4.695 4.340 0.000 0.000 0.293 90 R C -0.863 175.407 176.300 -0.049 0.000 0.983 90 R CA -0.623 55.454 56.100 -0.039 0.000 0.887 90 R CB 2.145 32.376 30.300 -0.115 0.000 1.184 90 R HN 0.556 nan 8.270 nan 0.000 0.445 91 C N 4.206 123.473 119.300 -0.055 0.000 2.566 91 C HA 0.194 4.654 4.460 0.000 0.000 0.393 91 C C 1.749 176.719 174.990 -0.034 0.000 1.309 91 C CA -0.273 58.721 59.018 -0.042 0.000 1.801 91 C CB -0.574 27.134 27.740 -0.054 0.000 2.493 91 C HN 0.801 nan 8.230 nan 0.000 0.575 92 V N 2.681 122.595 119.914 -0.001 0.000 3.643 92 V HA 0.346 4.467 4.120 0.000 0.000 0.280 92 V C 0.213 176.355 176.094 0.079 0.000 1.351 92 V CA 0.574 62.883 62.300 0.015 0.000 1.073 92 V CB -1.011 30.818 31.823 0.010 0.000 0.863 92 V HN 0.950 nan 8.190 nan 0.000 0.436 93 H N 0.360 119.404 119.070 -0.042 0.000 3.149 93 H HA 0.581 5.138 4.556 0.000 0.000 0.334 93 H C -1.693 173.598 175.328 -0.061 0.000 1.000 93 H CA -0.312 55.707 56.048 -0.048 0.000 1.415 93 H CB 1.605 31.342 29.762 -0.043 0.000 1.819 93 H HN 0.187 nan 8.280 nan 0.000 0.486 94 D N 3.745 123.854 120.400 -0.484 0.000 2.590 94 D HA 0.286 4.926 4.640 0.000 0.000 0.280 94 D C 0.331 176.308 176.300 -0.539 0.000 1.197 94 D CA -0.040 53.733 54.000 -0.380 0.000 0.967 94 D CB -0.066 40.615 40.800 -0.198 0.000 0.987 94 D HN 0.744 nan 8.370 nan 0.000 0.508 95 G N 0.943 109.325 108.800 -0.696 0.000 2.502 95 G HA2 0.173 4.133 3.960 0.000 0.000 0.305 95 G HA3 0.173 4.133 3.960 0.000 0.000 0.305 95 G C 0.924 175.595 174.900 -0.382 0.000 1.190 95 G CA -0.657 44.130 45.100 -0.522 0.000 0.933 95 G HN 0.383 nan 8.290 nan 0.000 0.503 96 R N -1.053 119.283 120.500 -0.274 0.000 2.081 96 R HA -0.073 4.267 4.340 0.000 0.000 0.235 96 R C 1.866 177.965 176.300 -0.336 0.000 1.131 96 R CA 2.283 58.211 56.100 -0.287 0.000 0.960 96 R CB -0.228 29.975 30.300 -0.162 0.000 0.856 96 R HN 0.497 nan 8.270 nan 0.000 0.436 97 T N -1.072 113.316 114.554 -0.276 0.000 2.990 97 T HA 0.077 4.427 4.350 0.000 0.000 0.249 97 T C 0.159 174.615 174.700 -0.407 0.000 1.039 97 T CA 0.652 62.523 62.100 -0.383 0.000 1.036 97 T CB 0.767 69.446 68.868 -0.314 0.000 0.994 97 T HN 0.491 nan 8.240 nan 0.000 0.489 98 T N 0.648 115.083 114.554 -0.199 0.000 2.900 98 T HA 0.683 5.033 4.350 0.000 0.000 0.295 98 T C -1.445 173.237 174.700 -0.030 0.000 1.044 98 T CA -1.023 61.031 62.100 -0.077 0.000 0.995 98 T CB 2.396 71.294 68.868 0.050 0.000 1.072 98 T HN -0.250 nan 8.240 nan 0.000 0.473 99 K N 1.944 122.342 120.400 -0.004 0.000 2.259 99 K HA 0.691 5.011 4.320 0.000 0.000 0.252 99 K C -1.122 175.532 176.600 0.089 0.000 0.936 99 K CA -0.860 55.433 56.287 0.009 0.000 0.810 99 K CB 2.565 35.044 32.500 -0.035 0.000 1.143 99 K HN 0.561 nan 8.250 nan 0.000 0.427 100 V N 2.254 122.237 119.914 0.116 0.000 2.448 100 V HA 0.399 4.519 4.120 0.000 0.000 0.295 100 V C -0.433 175.703 176.094 0.069 0.000 1.025 100 V CA -0.961 61.399 62.300 0.100 0.000 0.859 100 V CB 1.934 33.810 31.823 0.089 0.000 0.988 100 V HN 0.435 nan 8.190 nan 0.000 0.431 101 V N 3.260 123.221 119.914 0.078 0.000 2.487 101 V HA 0.478 4.598 4.120 0.000 0.000 0.298 101 V C -0.746 175.387 176.094 0.065 0.000 1.028 101 V CA -0.720 61.605 62.300 0.042 0.000 0.860 101 V CB 2.029 33.851 31.823 -0.001 0.000 0.991 101 V HN 0.785 nan 8.190 nan 0.000 0.427 102 D N 3.060 123.472 120.400 0.021 0.000 2.249 102 D HA 0.559 5.199 4.640 0.000 0.000 0.246 102 D C -0.520 175.778 176.300 -0.003 0.000 1.114 102 D CA 0.117 54.127 54.000 0.016 0.000 0.854 102 D CB 2.041 42.834 40.800 -0.011 0.000 1.132 102 D HN 0.282 nan 8.370 nan 0.000 0.461 103 V N 2.029 121.949 119.914 0.010 0.000 2.604 103 V HA 0.582 4.702 4.120 0.000 0.000 0.305 103 V C 0.312 176.388 176.094 -0.031 0.000 1.043 103 V CA -0.794 61.486 62.300 -0.033 0.000 0.888 103 V CB 1.995 33.779 31.823 -0.064 0.000 0.995 103 V HN 0.695 nan 8.190 nan 0.000 0.429 104 T N 1.012 115.541 114.554 -0.041 0.000 2.887 104 T HA 0.829 5.180 4.350 0.000 0.000 0.288 104 T C -0.921 173.754 174.700 -0.041 0.000 1.021 104 T CA -0.776 61.303 62.100 -0.035 0.000 1.000 104 T CB 1.889 70.743 68.868 -0.023 0.000 1.034 104 T HN 0.352 nan 8.240 nan 0.000 0.467 105 V N 2.097 121.992 119.914 -0.031 0.000 2.483 105 V HA 0.728 4.848 4.120 0.000 0.000 0.297 105 V C 0.102 176.195 176.094 -0.001 0.000 1.027 105 V CA -0.590 61.697 62.300 -0.021 0.000 0.855 105 V CB 1.477 33.290 31.823 -0.016 0.000 0.995 105 V HN 1.201 nan 8.190 nan 0.000 0.424 106 T N 3.629 118.186 114.554 0.005 0.000 2.900 106 T HA 0.540 4.890 4.350 0.000 0.000 0.295 106 T C -0.404 174.311 174.700 0.024 0.000 1.044 106 T CA -0.663 61.445 62.100 0.013 0.000 0.995 106 T CB 1.478 70.351 68.868 0.008 0.000 1.072 106 T HN 0.867 nan 8.240 nan 0.000 0.473 107 N N 2.785 121.502 118.700 0.028 0.000 2.448 107 N HA 0.239 4.979 4.740 0.000 0.000 0.274 107 N C 0.919 176.447 175.510 0.030 0.000 1.239 107 N CA -0.567 52.505 53.050 0.036 0.000 0.982 107 N CB 0.292 38.804 38.487 0.041 0.000 1.199 107 N HN 0.617 nan 8.380 nan 0.000 0.576 108 Q N -0.942 118.878 119.800 0.033 0.000 2.291 108 Q HA 0.179 4.520 4.340 0.000 0.000 0.205 108 Q C 0.949 176.963 176.000 0.024 0.000 0.970 108 Q CA 1.113 56.934 55.803 0.029 0.000 0.876 108 Q CB -0.252 28.505 28.738 0.032 0.000 0.935 108 Q HN 0.655 nan 8.270 nan 0.000 0.455 109 L N 0.104 121.341 121.223 0.023 0.000 2.612 109 L HA 0.051 4.391 4.340 0.000 0.000 0.230 109 L C 0.000 176.880 176.870 0.016 0.000 1.140 109 L CA -0.091 54.760 54.840 0.019 0.000 0.896 109 L CB 0.068 42.139 42.059 0.020 0.000 1.065 109 L HN 0.079 nan 8.230 nan 0.000 0.447 110 K N 0.272 120.681 120.400 0.016 0.000 3.069 110 K HA -0.206 4.115 4.320 0.000 0.000 0.267 110 K C -0.168 176.438 176.600 0.010 0.000 1.082 110 K CA 0.864 57.158 56.287 0.012 0.000 0.782 110 K CB -2.024 30.483 32.500 0.010 0.000 1.230 110 K HN 0.526 nan 8.250 nan 0.000 0.488 111 Q N 0.861 120.669 119.800 0.012 0.000 2.241 111 Q HA 0.230 4.571 4.340 0.000 0.000 0.254 111 Q C 0.023 176.028 176.000 0.009 0.000 0.917 111 Q CA -0.778 55.030 55.803 0.009 0.000 0.919 111 Q CB 1.231 29.975 28.738 0.010 0.000 1.237 111 Q HN -0.016 nan 8.270 nan 0.000 0.434 112 E N 2.039 122.241 120.200 0.004 0.000 2.257 112 E HA 0.013 4.364 4.350 0.000 0.000 0.278 112 E C 0.188 176.792 176.600 0.007 0.000 1.049 112 E CA 0.023 56.424 56.400 0.002 0.000 0.876 112 E CB 1.242 30.939 29.700 -0.005 0.000 1.035 112 E HN 0.405 nan 8.360 nan 0.000 0.419 113 V N 1.514 121.437 119.914 0.015 0.000 2.575 113 V HA 0.165 4.285 4.120 0.000 0.000 0.242 113 V C 0.659 176.775 176.094 0.036 0.000 1.045 113 V CA 1.521 63.841 62.300 0.032 0.000 1.065 113 V CB 0.070 31.925 31.823 0.053 0.000 0.717 113 V HN 0.747 nan 8.190 nan 0.000 0.467 114 A N 0.329 123.151 122.820 0.003 0.000 2.612 114 A HA 0.765 5.085 4.320 0.000 0.000 0.293 114 A C -1.163 176.378 177.584 -0.071 0.000 1.075 114 A CA -0.693 51.312 52.037 -0.052 0.000 0.680 114 A CB 1.653 20.612 19.000 -0.067 0.000 1.279 114 A HN 0.317 nan 8.150 nan 0.000 0.411 115 K N 0.138 120.472 120.400 -0.109 0.000 2.498 115 K HA 0.884 5.204 4.320 0.000 0.000 0.254 115 K C -0.830 175.715 176.600 -0.092 0.000 0.933 115 K CA -0.318 55.922 56.287 -0.077 0.000 0.806 115 K CB 2.379 34.846 32.500 -0.056 0.000 1.301 115 K HN 1.722 nan 8.250 nan 0.000 0.432 116 A N 1.340 124.139 122.820 -0.036 0.000 2.556 116 A HA 0.747 5.067 4.320 0.000 0.000 0.294 116 A C -1.267 176.340 177.584 0.039 0.000 1.091 116 A CA -0.791 51.236 52.037 -0.018 0.000 0.704 116 A CB 2.183 21.225 19.000 0.069 0.000 1.300 116 A HN 0.628 nan 8.150 nan 0.000 0.406 117 T N 1.184 115.717 114.554 -0.035 0.000 2.841 117 T HA 0.612 4.962 4.350 0.000 0.000 0.285 117 T C -1.221 173.436 174.700 -0.072 0.000 0.991 117 T CA 0.103 62.214 62.100 0.018 0.000 0.966 117 T CB 0.320 69.173 68.868 -0.025 0.000 0.962 117 T HN 0.349 nan 8.240 nan 0.000 0.438 118 F N 1.650 121.573 119.950 -0.045 0.000 2.458 118 F HA 0.455 4.982 4.527 0.000 0.000 0.336 118 F C 0.845 176.645 175.800 0.001 0.000 1.114 118 F CA -0.790 57.195 58.000 -0.026 0.000 0.987 118 F CB 1.880 40.842 39.000 -0.063 0.000 1.130 118 F HN 0.348 nan 8.300 nan 0.000 0.458 119 T N 5.423 120.059 114.554 0.136 0.000 2.758 119 T HA 0.473 4.824 4.350 0.000 0.000 0.285 119 T C -0.159 174.639 174.700 0.163 0.000 0.981 119 T CA -0.663 61.508 62.100 0.119 0.000 0.965 119 T CB 0.624 69.535 68.868 0.072 0.000 0.927 119 T HN 0.229 nan 8.240 nan 0.000 0.448 120 M N 3.355 123.047 119.600 0.153 0.000 2.364 120 M HA 0.469 4.949 4.480 0.000 0.000 0.334 120 M C -0.815 175.585 176.300 0.167 0.000 1.107 120 M CA -1.147 54.251 55.300 0.163 0.000 0.988 120 M CB 1.461 34.130 32.600 0.114 0.000 1.673 120 M HN 0.564 nan 8.290 nan 0.000 0.441 121 F N 2.626 122.607 119.950 0.051 0.000 2.404 121 F HA 0.486 5.013 4.527 0.000 0.000 0.354 121 F C -0.266 175.554 175.800 0.033 0.000 1.122 121 F CA -0.660 57.360 58.000 0.034 0.000 1.080 121 F CB 0.850 39.872 39.000 0.038 0.000 1.131 121 F HN 0.293 nan 8.300 nan 0.000 0.471 122 V N 5.682 125.384 119.914 -0.353 0.000 2.572 122 V HA 0.070 4.190 4.120 0.000 0.000 0.291 122 V C 0.920 176.971 176.094 -0.071 0.000 1.039 122 V CA 0.862 63.052 62.300 -0.184 0.000 1.055 122 V CB 0.967 32.600 31.823 -0.316 0.000 0.969 122 V HN 0.961 nan 8.190 nan 0.000 0.482 123 T N 0.460 115.076 114.554 0.104 0.000 2.985 123 T HA 0.524 4.874 4.350 0.000 0.000 0.254 123 T C 0.605 175.385 174.700 0.133 0.000 1.021 123 T CA 0.394 62.587 62.100 0.155 0.000 0.957 123 T CB 0.641 69.619 68.868 0.183 0.000 1.047 123 T HN 1.191 nan 8.240 nan 0.000 0.511 124 G N 0.543 109.440 108.800 0.162 0.000 2.328 124 G HA2 0.441 4.401 3.960 0.000 0.000 0.295 124 G HA3 0.441 4.401 3.960 0.000 0.000 0.295 124 G C -2.051 172.982 174.900 0.222 0.000 1.413 124 G CA -1.095 44.105 45.100 0.165 0.000 0.817 124 G HN 0.284 nan 8.290 nan 0.000 0.546 125 K N 0.166 120.628 120.400 0.104 0.000 2.249 125 K HA 0.603 4.923 4.320 0.000 0.000 0.280 125 K C 0.524 177.050 176.600 -0.124 0.000 1.033 125 K CA -0.647 55.556 56.287 -0.141 0.000 0.946 125 K CB 0.865 33.264 32.500 -0.169 0.000 1.005 125 K HN 0.583 nan 8.250 nan 0.000 0.469 126 R N 3.732 124.108 120.500 -0.207 0.000 2.590 126 R HA 0.098 4.438 4.340 0.000 0.000 0.274 126 R C -0.349 175.910 176.300 -0.069 0.000 1.061 126 R CA 0.366 56.412 56.100 -0.090 0.000 1.081 126 R CB 0.193 30.447 30.300 -0.077 0.000 0.984 126 R HN 0.700 nan 8.270 nan 0.000 0.448 127 K N 0.000 120.384 120.400 -0.026 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 127 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543