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 2a8g_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.307 56.287 0.034 0.000 0.838 3 K CB 0.000 32.525 32.500 0.041 0.000 1.064 4 c N 3.624 122.256 118.600 0.053 0.000 2.255 4 c HA 0.725 5.293 4.570 -0.004 0.000 0.326 4 c C 0.363 174.483 174.090 0.049 0.000 1.258 4 c CA -0.116 56.260 56.329 0.078 0.000 1.676 4 c CB -0.410 42.154 42.510 0.089 0.000 2.314 4 c HN 0.414 nan 8.230 nan 0.000 0.509 5 S N 4.772 120.513 115.700 0.069 0.000 2.482 5 S HA 0.541 5.008 4.470 -0.004 0.000 0.303 5 S C 0.650 175.287 174.600 0.063 0.000 1.091 5 S CA -0.764 57.450 58.200 0.023 0.000 1.057 5 S CB 1.018 64.223 63.200 0.009 0.000 1.031 5 S HN 0.778 nan 8.310 nan 0.000 0.485 6 L N 2.746 123.900 121.223 -0.115 0.000 2.341 6 L HA 0.086 4.424 4.340 -0.004 0.000 0.214 6 L C 1.024 177.871 176.870 -0.038 0.000 1.115 6 L CA 0.396 55.080 54.840 -0.260 0.000 0.820 6 L CB -0.627 40.960 42.059 -0.787 0.000 0.944 6 L HN 0.603 nan 8.230 nan 0.000 0.452 7 T N 0.993 115.497 114.554 -0.082 0.000 2.908 7 T HA 0.397 4.745 4.350 -0.004 0.000 0.301 7 T C 0.545 175.218 174.700 -0.046 0.000 1.019 7 T CA 0.800 62.856 62.100 -0.073 0.000 1.152 7 T CB 0.783 69.605 68.868 -0.077 0.000 0.966 7 T HN 0.602 nan 8.240 nan 0.000 0.540 8 G N 2.758 111.507 108.800 -0.085 0.000 2.293 8 G HA2 0.121 4.078 3.960 -0.004 0.000 0.282 8 G HA3 0.121 4.078 3.960 -0.004 0.000 0.282 8 G C -1.765 172.970 174.900 -0.274 0.000 1.299 8 G CA -1.044 43.920 45.100 -0.228 0.000 1.018 8 G HN 0.635 nan 8.290 nan 0.000 0.478 9 K N -0.458 119.663 120.400 -0.465 0.000 2.292 9 K HA 0.608 4.925 4.320 -0.004 0.000 0.257 9 K C -1.452 174.853 176.600 -0.491 0.000 0.940 9 K CA -0.389 55.705 56.287 -0.322 0.000 0.811 9 K CB 2.069 34.442 32.500 -0.212 0.000 1.120 9 K HN 0.467 nan 8.250 nan 0.000 0.428 10 W N 0.193 121.433 121.300 -0.099 0.000 2.962 10 W HA 0.436 5.097 4.660 0.001 0.000 0.341 10 W C -0.087 176.482 176.519 0.083 0.000 1.155 10 W CA -0.651 56.691 57.345 -0.006 0.000 1.165 10 W CB 2.189 31.610 29.460 -0.067 0.000 1.435 10 W HN 0.326 nan 8.180 nan 0.000 0.546 11 T N 1.739 116.554 114.554 0.434 0.000 2.903 11 T HA 0.469 4.817 4.350 -0.004 0.000 0.299 11 T C -0.706 174.145 174.700 0.252 0.000 1.093 11 T CA -0.575 61.691 62.100 0.276 0.000 1.002 11 T CB 0.802 69.741 68.868 0.118 0.000 1.127 11 T HN 0.522 nan 8.240 nan 0.000 0.488 12 N N 1.242 119.962 118.700 0.033 0.000 2.815 12 N HA 0.358 5.096 4.740 -0.004 0.000 0.315 12 N C 0.736 176.192 175.510 -0.089 0.000 1.320 12 N CA -0.515 52.393 53.050 -0.237 0.000 0.846 12 N CB 0.409 38.403 38.487 -0.822 0.000 1.344 12 N HN 0.621 nan 8.380 nan 0.000 0.593 13 D N -0.600 119.740 120.400 -0.101 0.000 2.312 13 D HA -0.089 4.548 4.640 -0.004 0.000 0.211 13 D C 1.114 177.420 176.300 0.010 0.000 0.964 13 D CA 0.785 54.774 54.000 -0.019 0.000 0.877 13 D CB -0.050 40.749 40.800 -0.001 0.000 0.924 13 D HN 0.479 nan 8.370 nan 0.000 0.515 14 L N -0.439 120.792 121.223 0.015 0.000 2.607 14 L HA 0.323 4.660 4.340 -0.004 0.000 0.228 14 L C 1.623 178.514 176.870 0.035 0.000 1.123 14 L CA 0.333 55.197 54.840 0.040 0.000 0.890 14 L CB 0.189 42.290 42.059 0.070 0.000 1.103 14 L HN 0.202 nan 8.230 nan 0.000 0.468 15 G N -0.447 108.368 108.800 0.025 0.000 2.176 15 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.253 15 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.253 15 G C 0.340 175.261 174.900 0.034 0.000 0.979 15 G CA 0.264 45.380 45.100 0.026 0.000 0.641 15 G HN 0.322 nan 8.290 nan 0.000 0.530 16 S N 0.914 116.645 115.700 0.052 0.000 2.579 16 S HA 0.517 4.984 4.470 -0.004 0.000 0.275 16 S C 0.328 174.923 174.600 -0.009 0.000 1.345 16 S CA -0.221 58.002 58.200 0.039 0.000 1.031 16 S CB 0.879 64.152 63.200 0.122 0.000 0.892 16 S HN 0.485 nan 8.310 nan 0.000 0.529 17 N N 1.585 120.231 118.700 -0.090 0.000 2.335 17 N HA 0.629 5.367 4.740 -0.004 0.000 0.304 17 N C -0.680 174.683 175.510 -0.245 0.000 1.135 17 N CA -0.623 52.383 53.050 -0.073 0.000 0.817 17 N CB 1.698 40.164 38.487 -0.035 0.000 1.294 17 N HN 0.727 nan 8.380 nan 0.000 0.497 18 M N -1.092 118.416 119.600 -0.153 0.000 2.433 18 M HA 0.547 5.025 4.480 -0.004 0.000 0.290 18 M C -1.533 174.712 176.300 -0.091 0.000 1.173 18 M CA -0.395 54.765 55.300 -0.234 0.000 0.905 18 M CB 2.197 34.532 32.600 -0.442 0.000 1.692 18 M HN 0.172 nan 8.290 nan 0.000 0.462 19 T N 4.327 118.814 114.554 -0.110 0.000 2.823 19 T HA 0.730 5.078 4.350 -0.004 0.000 0.279 19 T C -0.604 174.020 174.700 -0.127 0.000 0.998 19 T CA -0.498 61.552 62.100 -0.084 0.000 0.994 19 T CB 1.347 70.168 68.868 -0.078 0.000 0.960 19 T HN 0.618 nan 8.240 nan 0.000 0.448 20 I N 1.855 122.356 120.570 -0.115 0.000 2.498 20 I HA 0.506 4.674 4.170 -0.004 0.000 0.290 20 I C 1.012 177.061 176.117 -0.114 0.000 1.032 20 I CA -0.851 60.344 61.300 -0.176 0.000 1.073 20 I CB 1.993 39.771 38.000 -0.370 0.000 1.251 20 I HN 0.757 nan 8.210 nan 0.000 0.426 21 G N 3.549 112.307 108.800 -0.069 0.000 2.489 21 G HA2 0.549 4.506 3.960 -0.004 0.000 0.271 21 G HA3 0.549 4.506 3.960 -0.004 0.000 0.271 21 G C -0.083 174.800 174.900 -0.030 0.000 1.427 21 G CA -0.365 44.711 45.100 -0.039 0.000 1.057 21 G HN 0.745 nan 8.290 nan 0.000 0.532 22 A N -1.288 121.529 122.820 -0.005 0.000 2.425 22 A HA 0.448 4.765 4.320 -0.004 0.000 0.249 22 A C 0.285 177.895 177.584 0.045 0.000 1.084 22 A CA -0.074 51.964 52.037 0.002 0.000 0.781 22 A CB 0.673 19.676 19.000 0.004 0.000 1.019 22 A HN 1.630 nan 8.150 nan 0.000 0.490 23 V N 4.118 124.056 119.914 0.040 0.000 2.432 23 V HA 0.409 4.527 4.120 -0.004 0.000 0.275 23 V C 0.295 176.432 176.094 0.072 0.000 1.043 23 V CA -0.711 61.650 62.300 0.102 0.000 0.925 23 V CB 0.400 32.297 31.823 0.123 0.000 0.985 23 V HN 1.120 nan 8.190 nan 0.000 0.466 24 N N 4.963 123.710 118.700 0.078 0.000 2.285 24 N HA 0.112 4.849 4.740 -0.004 0.000 0.262 24 N C 1.185 176.724 175.510 0.048 0.000 1.299 24 N CA 0.308 53.389 53.050 0.050 0.000 0.930 24 N CB 0.145 38.656 38.487 0.040 0.000 1.157 24 N HN 0.736 nan 8.380 nan 0.000 0.532 25 S N -1.367 114.353 115.700 0.034 0.000 2.453 25 S HA -0.018 4.450 4.470 -0.004 0.000 0.231 25 S C 1.348 175.968 174.600 0.033 0.000 1.005 25 S CA 0.275 58.492 58.200 0.030 0.000 0.949 25 S CB -0.338 62.874 63.200 0.021 0.000 0.774 25 S HN 0.582 nan 8.310 nan 0.000 0.510 26 R N 0.876 121.396 120.500 0.033 0.000 2.313 26 R HA 0.264 4.602 4.340 -0.004 0.000 0.199 26 R C 1.545 177.873 176.300 0.047 0.000 0.958 26 R CA 0.424 56.543 56.100 0.031 0.000 1.047 26 R CB -0.291 30.020 30.300 0.019 0.000 0.955 26 R HN 0.586 nan 8.270 nan 0.000 0.481 27 G N 1.369 110.211 108.800 0.071 0.000 2.159 27 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.256 27 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.256 27 G C -0.298 174.695 174.900 0.156 0.000 0.977 27 G CA -0.085 45.087 45.100 0.120 0.000 0.652 27 G HN 0.396 nan 8.290 nan 0.000 0.531 28 E N -0.279 119.970 120.200 0.081 0.000 2.331 28 E HA 0.616 4.963 4.350 -0.004 0.000 0.272 28 E C 0.103 176.758 176.600 0.092 0.000 1.036 28 E CA -0.169 56.226 56.400 -0.008 0.000 0.864 28 E CB 0.574 30.257 29.700 -0.028 0.000 1.035 28 E HN 0.653 nan 8.360 nan 0.000 0.408 29 F N -1.485 118.467 119.950 0.004 0.000 2.645 29 F HA 0.659 5.182 4.527 -0.007 0.000 0.310 29 F C -0.719 175.048 175.800 -0.055 0.000 1.102 29 F CA -0.950 57.026 58.000 -0.041 0.000 0.952 29 F CB 1.291 40.237 39.000 -0.089 0.000 1.326 29 F HN 0.146 nan 8.300 nan 0.000 0.456 30 T N 0.185 114.823 114.554 0.141 0.000 2.930 30 T HA 0.918 5.265 4.350 -0.004 0.000 0.290 30 T C -0.339 174.337 174.700 -0.040 0.000 1.052 30 T CA -0.419 61.650 62.100 -0.052 0.000 1.017 30 T CB 1.787 70.623 68.868 -0.053 0.000 1.137 30 T HN 1.249 nan 8.240 nan 0.000 0.511 31 G N -0.027 108.663 108.800 -0.183 0.000 2.554 31 G HA2 0.597 4.554 3.960 -0.004 0.000 0.306 31 G HA3 0.597 4.554 3.960 -0.004 0.000 0.306 31 G C -1.583 173.215 174.900 -0.170 0.000 1.320 31 G CA -0.569 44.432 45.100 -0.165 0.000 0.800 31 G HN 0.728 nan 8.290 nan 0.000 0.481 32 T N -0.341 114.141 114.554 -0.121 0.000 2.900 32 T HA 0.575 4.922 4.350 -0.004 0.000 0.295 32 T C -1.887 172.814 174.700 0.002 0.000 1.044 32 T CA -0.224 61.846 62.100 -0.051 0.000 0.995 32 T CB 1.890 70.744 68.868 -0.023 0.000 1.072 32 T HN 0.486 nan 8.240 nan 0.000 0.473 33 Y N 1.684 121.963 120.300 -0.035 0.000 2.331 33 Y HA 0.511 5.059 4.550 -0.005 0.000 0.334 33 Y C -0.437 175.571 175.900 0.180 0.000 0.960 33 Y CA -0.488 57.639 58.100 0.045 0.000 1.130 33 Y CB 1.418 39.881 38.460 0.004 0.000 1.164 33 Y HN 0.589 nan 8.280 nan 0.000 0.458 34 T N 4.826 119.434 114.554 0.090 0.000 2.792 34 T HA 0.573 4.921 4.350 -0.004 0.000 0.280 34 T C -0.702 174.097 174.700 0.163 0.000 0.990 34 T CA -0.622 61.571 62.100 0.154 0.000 0.960 34 T CB 1.128 70.023 68.868 0.045 0.000 0.939 34 T HN 0.599 nan 8.240 nan 0.000 0.439 35 T N 1.527 116.216 114.554 0.225 0.000 2.907 35 T HA 0.759 5.107 4.350 -0.004 0.000 0.292 35 T C 0.187 174.891 174.700 0.006 0.000 1.043 35 T CA -0.869 61.310 62.100 0.131 0.000 1.003 35 T CB 1.717 70.696 68.868 0.184 0.000 1.084 35 T HN 0.737 nan 8.240 nan 0.000 0.483 36 A N 0.664 123.477 122.820 -0.012 0.000 2.346 36 A HA 0.698 5.015 4.320 -0.004 0.000 0.252 36 A C 0.150 177.678 177.584 -0.092 0.000 1.089 36 A CA -0.512 51.496 52.037 -0.048 0.000 0.797 36 A CB 0.351 19.338 19.000 -0.022 0.000 1.047 36 A HN 1.254 nan 8.150 nan 0.000 0.494 37 V N 1.401 121.258 119.914 -0.095 0.000 5.349 37 V HA 0.313 4.431 4.120 -0.004 0.000 0.311 37 V C 0.137 176.183 176.094 -0.080 0.000 1.082 37 V CA 0.722 62.956 62.300 -0.110 0.000 1.755 37 V CB 0.087 31.795 31.823 -0.192 0.000 0.289 37 V HN 1.729 nan 8.190 nan 0.000 0.452 38 T N 0.027 114.548 114.554 -0.054 0.000 3.792 38 T HA 0.524 4.871 4.350 -0.004 0.000 0.290 38 T C 0.894 175.577 174.700 -0.028 0.000 0.946 38 T CA 0.601 62.676 62.100 -0.042 0.000 1.172 38 T CB 0.224 69.070 68.868 -0.037 0.000 1.095 38 T HN 1.665 nan 8.240 nan 0.000 0.453 39 A N 2.807 125.613 122.820 -0.024 0.000 2.407 39 A HA 0.564 4.882 4.320 -0.004 0.000 0.248 39 A C 1.955 179.530 177.584 -0.016 0.000 1.082 39 A CA 0.537 52.565 52.037 -0.016 0.000 0.785 39 A CB -0.169 18.823 19.000 -0.014 0.000 1.020 39 A HN 1.075 nan 8.150 nan 0.000 0.489 40 T N 0.362 114.909 114.554 -0.011 0.000 2.908 40 T HA -0.268 4.080 4.350 -0.004 0.000 0.242 40 T C 1.029 175.720 174.700 -0.014 0.000 1.094 40 T CA 2.212 64.305 62.100 -0.011 0.000 1.140 40 T CB -1.239 67.624 68.868 -0.008 0.000 0.807 40 T HN 0.647 nan 8.240 nan 0.000 0.500 41 S N 2.385 118.077 115.700 -0.015 0.000 2.499 41 S HA 0.526 4.993 4.470 -0.004 0.000 0.275 41 S C 0.675 175.261 174.600 -0.024 0.000 1.257 41 S CA -0.403 57.786 58.200 -0.017 0.000 1.050 41 S CB 1.346 64.537 63.200 -0.015 0.000 0.937 41 S HN 0.648 nan 8.310 nan 0.000 0.490 42 N N 3.344 122.027 118.700 -0.028 0.000 3.189 42 N HA 0.263 5.001 4.740 -0.004 0.000 0.204 42 N C 0.468 175.963 175.510 -0.025 0.000 1.231 42 N CA 0.106 53.143 53.050 -0.023 0.000 1.130 42 N CB 0.347 38.821 38.487 -0.021 0.000 1.393 42 N HN 0.584 nan 8.380 nan 0.000 0.540 43 E N -1.171 119.012 120.200 -0.030 0.000 3.508 43 E HA 0.422 4.769 4.350 -0.004 0.000 0.199 43 E C -0.781 175.790 176.600 -0.047 0.000 0.811 43 E CA -0.705 55.677 56.400 -0.030 0.000 1.314 43 E CB 1.156 30.844 29.700 -0.020 0.000 1.856 43 E HN 0.357 nan 8.360 nan 0.000 0.373 44 I N -1.605 118.940 120.570 -0.041 0.000 3.108 44 I HA 0.585 4.752 4.170 -0.004 0.000 0.312 44 I C -1.276 174.807 176.117 -0.056 0.000 1.095 44 I CA -0.820 60.453 61.300 -0.045 0.000 1.000 44 I CB 1.664 39.659 38.000 -0.009 0.000 1.229 44 I HN 0.083 nan 8.210 nan 0.000 0.454 45 K N 1.162 121.525 120.400 -0.062 0.000 2.316 45 K HA 0.601 4.919 4.320 -0.004 0.000 0.251 45 K C -1.249 175.447 176.600 0.159 0.000 0.934 45 K CA -0.506 55.781 56.287 0.000 0.000 0.802 45 K CB 1.893 34.267 32.500 -0.210 0.000 1.171 45 K HN 0.603 nan 8.250 nan 0.000 0.426 46 E N 0.889 121.208 120.200 0.198 0.000 2.176 46 E HA 0.454 4.802 4.350 -0.004 0.000 0.267 46 E C -1.053 175.708 176.600 0.268 0.000 0.893 46 E CA -0.531 55.996 56.400 0.213 0.000 0.761 46 E CB 1.790 31.562 29.700 0.121 0.000 1.133 46 E HN 0.443 nan 8.360 nan 0.000 0.409 47 S N 3.569 119.445 115.700 0.293 0.000 2.526 47 S HA 0.540 5.008 4.470 -0.004 0.000 0.293 47 S C -2.545 172.084 174.600 0.048 0.000 1.092 47 S CA -1.368 56.950 58.200 0.197 0.000 0.980 47 S CB 1.776 65.123 63.200 0.244 0.000 1.048 47 S HN 0.385 nan 8.310 nan 0.000 0.483 48 P HA 0.373 nan 4.420 nan 0.000 0.276 48 P C -1.027 176.155 177.300 -0.196 0.000 1.244 48 P CA -0.657 62.383 63.100 -0.099 0.000 0.801 48 P CB 0.489 32.164 31.700 -0.042 0.000 1.006 49 L N 1.090 122.112 121.223 -0.335 0.000 2.370 49 L HA 0.656 4.993 4.340 -0.004 0.000 0.266 49 L C -1.393 175.105 176.870 -0.620 0.000 1.002 49 L CA -0.613 54.037 54.840 -0.317 0.000 0.818 49 L CB 2.319 44.248 42.059 -0.218 0.000 1.325 49 L HN 0.448 nan 8.230 nan 0.000 0.418 50 H N 1.906 120.937 119.070 -0.065 0.000 2.759 50 H HA 0.774 5.327 4.556 -0.005 0.000 0.354 50 H C -0.464 174.718 175.328 -0.244 0.000 1.074 50 H CA -0.279 55.671 56.048 -0.164 0.000 1.226 50 H CB 2.444 32.130 29.762 -0.126 0.000 1.648 50 H HN 1.083 nan 8.280 nan 0.000 0.529 51 G N 0.563 109.005 108.800 -0.597 0.000 2.663 51 G HA2 0.555 4.513 3.960 -0.004 0.000 0.299 51 G HA3 0.555 4.513 3.960 -0.004 0.000 0.299 51 G C -1.112 173.174 174.900 -1.022 0.000 1.372 51 G CA -0.672 43.989 45.100 -0.733 0.000 0.781 51 G HN 0.640 nan 8.290 nan 0.000 0.491 52 T N -2.453 111.828 114.554 -0.455 0.000 2.956 52 T HA 0.676 5.024 4.350 -0.004 0.000 0.312 52 T C -1.018 173.871 174.700 0.316 0.000 1.151 52 T CA -0.685 61.359 62.100 -0.093 0.000 1.024 52 T CB 2.434 71.291 68.868 -0.019 0.000 1.140 52 T HN 0.772 nan 8.240 nan 0.000 0.473 53 E N 2.405 122.850 120.200 0.409 0.000 2.191 53 E HA 0.246 4.593 4.350 -0.004 0.000 0.274 53 E C -0.621 176.096 176.600 0.195 0.000 0.948 53 E CA -0.833 55.788 56.400 0.368 0.000 0.802 53 E CB 1.167 31.059 29.700 0.321 0.000 1.137 53 E HN 0.649 nan 8.360 nan 0.000 0.397 54 N N 2.593 121.384 118.700 0.152 0.000 2.475 54 N HA -0.021 4.716 4.740 -0.004 0.000 0.267 54 N C 0.234 175.786 175.510 0.071 0.000 1.169 54 N CA 0.400 53.502 53.050 0.087 0.000 0.947 54 N CB 1.091 39.611 38.487 0.056 0.000 1.061 54 N HN 0.609 nan 8.380 nan 0.000 0.466 55 T N 0.915 115.503 114.554 0.056 0.000 3.105 55 T HA 0.195 4.543 4.350 -0.004 0.000 0.253 55 T C 0.967 175.685 174.700 0.031 0.000 1.047 55 T CA -0.442 61.685 62.100 0.044 0.000 0.944 55 T CB 0.003 68.897 68.868 0.043 0.000 1.016 55 T HN 0.284 nan 8.240 nan 0.000 0.544 56 I N 3.692 124.278 120.570 0.027 0.000 2.598 56 I HA 0.183 4.351 4.170 -0.004 0.000 0.284 56 I C 0.470 176.598 176.117 0.017 0.000 1.140 56 I CA -0.014 61.298 61.300 0.020 0.000 1.420 56 I CB -0.865 37.144 38.000 0.016 0.000 1.387 56 I HN 0.344 nan 8.210 nan 0.000 0.553 57 N N 4.573 123.283 118.700 0.016 0.000 2.800 57 N HA -0.197 4.541 4.740 -0.004 0.000 0.250 57 N C 0.072 175.591 175.510 0.016 0.000 1.078 57 N CA 0.448 53.507 53.050 0.015 0.000 0.804 57 N CB -0.788 37.707 38.487 0.014 0.000 1.135 57 N HN 0.516 nan 8.380 nan 0.000 0.565 58 K N -0.139 120.272 120.400 0.018 0.000 3.415 58 K HA -0.238 4.080 4.320 -0.004 0.000 0.271 58 K C -0.009 176.602 176.600 0.017 0.000 0.876 58 K CA 0.886 57.184 56.287 0.019 0.000 0.670 58 K CB -0.703 31.808 32.500 0.017 0.000 1.510 58 K HN 0.340 nan 8.250 nan 0.000 0.455 59 R N -0.168 120.342 120.500 0.016 0.000 2.679 59 R HA -0.013 4.324 4.340 -0.004 0.000 0.268 59 R C 2.028 178.335 176.300 0.011 0.000 1.044 59 R CA 0.705 56.812 56.100 0.011 0.000 1.105 59 R CB -0.109 30.193 30.300 0.003 0.000 0.989 59 R HN 0.469 nan 8.270 nan 0.000 0.447 60 T N -1.253 113.309 114.554 0.013 0.000 2.995 60 T HA -0.076 4.272 4.350 -0.004 0.000 0.269 60 T C 0.490 175.194 174.700 0.006 0.000 1.091 60 T CA 0.810 62.920 62.100 0.017 0.000 1.128 60 T CB 0.190 69.075 68.868 0.029 0.000 0.891 60 T HN 0.561 nan 8.240 nan 0.000 0.492 61 Q N 2.416 122.203 119.800 -0.022 0.000 2.907 61 Q HA 0.360 4.697 4.340 -0.004 0.000 0.262 61 Q C -2.820 173.112 176.000 -0.114 0.000 0.997 61 Q CA -2.169 53.578 55.803 -0.094 0.000 0.797 61 Q CB 1.823 30.463 28.738 -0.164 0.000 1.228 61 Q HN 0.410 nan 8.270 nan 0.000 0.466 62 P HA 0.031 nan 4.420 nan 0.000 0.276 62 P C 0.029 177.339 177.300 0.016 0.000 1.244 62 P CA -0.102 62.998 63.100 0.000 0.000 0.801 62 P CB 1.093 32.824 31.700 0.052 0.000 1.006 63 T N -0.606 113.946 114.554 -0.004 0.000 2.882 63 T HA 0.636 4.984 4.350 -0.004 0.000 0.287 63 T C -0.060 174.692 174.700 0.088 0.000 1.014 63 T CA -0.260 61.803 62.100 -0.063 0.000 1.049 63 T CB 0.056 68.862 68.868 -0.103 0.000 1.001 63 T HN 0.465 nan 8.240 nan 0.000 0.525 64 F N -2.163 117.821 119.950 0.057 0.000 2.711 64 F HA 0.851 5.382 4.527 0.007 0.000 0.313 64 F C -0.493 175.403 175.800 0.160 0.000 1.141 64 F CA -1.218 56.872 58.000 0.151 0.000 0.941 64 F CB 1.164 40.289 39.000 0.208 0.000 1.349 64 F HN 0.966 nan 8.300 nan 0.000 0.464 65 G N 0.405 109.462 108.800 0.429 0.000 2.696 65 G HA2 0.735 4.692 3.960 -0.004 0.000 0.295 65 G HA3 0.735 4.692 3.960 -0.004 0.000 0.295 65 G C -2.196 172.969 174.900 0.441 0.000 1.398 65 G CA -0.869 44.387 45.100 0.261 0.000 0.920 65 G HN 1.316 nan 8.290 nan 0.000 0.492 66 F N -1.289 118.828 119.950 0.278 0.000 2.693 66 F HA 0.813 5.339 4.527 -0.000 0.000 0.309 66 F C -0.701 175.191 175.800 0.154 0.000 1.129 66 F CA -1.174 56.916 58.000 0.149 0.000 0.948 66 F CB 1.578 40.689 39.000 0.185 0.000 1.315 66 F HN 0.455 nan 8.300 nan 0.000 0.447 67 T N 2.246 116.966 114.554 0.276 0.000 2.797 67 T HA 0.626 4.973 4.350 -0.004 0.000 0.279 67 T C -0.916 173.842 174.700 0.097 0.000 0.991 67 T CA -0.668 61.512 62.100 0.133 0.000 0.979 67 T CB 1.751 70.653 68.868 0.057 0.000 0.943 67 T HN 0.577 nan 8.240 nan 0.000 0.444 68 V N 3.881 123.738 119.914 -0.095 0.000 2.370 68 V HA 0.383 4.501 4.120 -0.004 0.000 0.283 68 V C 0.414 176.127 176.094 -0.635 0.000 1.023 68 V CA -0.945 61.080 62.300 -0.459 0.000 0.857 68 V CB 1.355 32.595 31.823 -0.971 0.000 0.985 68 V HN 0.897 nan 8.190 nan 0.000 0.443 69 N N 4.928 123.375 118.700 -0.422 0.000 2.801 69 N HA 0.193 4.930 4.740 -0.004 0.000 0.235 69 N C -0.591 174.762 175.510 -0.262 0.000 1.069 69 N CA -0.639 52.255 53.050 -0.260 0.000 0.946 69 N CB 0.407 38.851 38.487 -0.072 0.000 1.212 69 N HN 0.673 nan 8.380 nan 0.000 0.509 70 W N 3.268 124.487 121.300 -0.136 0.000 2.347 70 W HA 0.033 4.689 4.660 -0.006 0.000 0.333 70 W C 1.406 177.763 176.519 -0.269 0.000 1.383 70 W CA -0.781 56.374 57.345 -0.317 0.000 1.283 70 W CB 0.588 29.678 29.460 -0.616 0.000 1.253 70 W HN 0.246 nan 8.180 nan 0.000 0.563 71 K N 2.870 123.340 120.400 0.117 0.000 2.426 71 K HA 0.029 4.347 4.320 -0.004 0.000 0.193 71 K C 0.703 177.419 176.600 0.193 0.000 1.028 71 K CA 0.425 56.809 56.287 0.161 0.000 1.047 71 K CB -0.200 32.435 32.500 0.225 0.000 0.821 71 K HN 0.620 nan 8.250 nan 0.000 0.513 72 F N -1.212 118.834 119.950 0.161 0.000 2.724 72 F HA 0.357 4.881 4.527 -0.004 0.000 0.310 72 F C 0.273 176.108 175.800 0.058 0.000 1.107 72 F CA -0.957 57.096 58.000 0.088 0.000 1.218 72 F CB 0.085 39.123 39.000 0.063 0.000 1.042 72 F HN -0.165 nan 8.300 nan 0.000 0.540 73 S N -0.957 114.619 115.700 -0.208 0.000 2.643 73 S HA 0.375 4.842 4.470 -0.004 0.000 0.270 73 S C -0.191 174.366 174.600 -0.071 0.000 1.166 73 S CA -0.775 57.342 58.200 -0.138 0.000 0.815 73 S CB 1.509 64.561 63.200 -0.247 0.000 1.139 73 S HN 0.215 nan 8.310 nan 0.000 0.472 74 E N 0.604 120.780 120.200 -0.039 0.000 2.479 74 E HA 0.237 4.585 4.350 -0.004 0.000 0.193 74 E C -0.060 176.542 176.600 0.004 0.000 1.049 74 E CA -0.075 56.318 56.400 -0.013 0.000 0.870 74 E CB 0.435 30.129 29.700 -0.010 0.000 0.944 74 E HN 0.482 nan 8.360 nan 0.000 0.492 75 S N 0.464 116.172 115.700 0.013 0.000 2.632 75 S HA 0.303 4.770 4.470 -0.004 0.000 0.267 75 S C 0.136 174.857 174.600 0.203 0.000 1.276 75 S CA -0.191 58.056 58.200 0.079 0.000 0.998 75 S CB 1.474 64.691 63.200 0.028 0.000 0.953 75 S HN -0.029 nan 8.310 nan 0.000 0.547 76 T N 1.858 116.518 114.554 0.177 0.000 2.916 76 T HA 0.508 4.855 4.350 -0.004 0.000 0.298 76 T C -0.774 174.009 174.700 0.138 0.000 1.031 76 T CA -0.551 61.605 62.100 0.093 0.000 0.993 76 T CB 1.724 70.598 68.868 0.011 0.000 1.045 76 T HN 0.502 nan 8.240 nan 0.000 0.454 77 T N 2.408 117.003 114.554 0.068 0.000 2.823 77 T HA 0.677 5.024 4.350 -0.004 0.000 0.279 77 T C 0.010 174.696 174.700 -0.023 0.000 0.998 77 T CA -0.707 61.431 62.100 0.064 0.000 0.994 77 T CB 1.256 70.231 68.868 0.177 0.000 0.960 77 T HN 0.599 nan 8.240 nan 0.000 0.448 78 V N 0.419 120.300 119.914 -0.054 0.000 2.667 78 V HA 0.870 4.987 4.120 -0.004 0.000 0.308 78 V C -1.299 174.686 176.094 -0.181 0.000 1.048 78 V CA -1.031 61.243 62.300 -0.044 0.000 0.928 78 V CB 1.179 32.985 31.823 -0.029 0.000 1.004 78 V HN 0.704 nan 8.190 nan 0.000 0.444 79 F N 1.201 120.948 119.950 -0.338 0.000 2.532 79 F HA 0.799 5.323 4.527 -0.005 0.000 0.321 79 F C 0.387 175.985 175.800 -0.336 0.000 1.089 79 F CA -0.381 57.401 58.000 -0.363 0.000 0.926 79 F CB 2.428 40.905 39.000 -0.873 0.000 1.168 79 F HN 0.754 nan 8.300 nan 0.000 0.459 80 T N 1.131 115.652 114.554 -0.056 0.000 2.912 80 T HA 0.834 5.182 4.350 -0.004 0.000 0.299 80 T C -0.395 174.108 174.700 -0.330 0.000 1.052 80 T CA -0.194 61.774 62.100 -0.221 0.000 0.996 80 T CB 1.469 70.241 68.868 -0.159 0.000 1.070 80 T HN 1.005 nan 8.240 nan 0.000 0.465 81 G N 1.914 110.219 108.800 -0.824 0.000 2.435 81 G HA2 0.533 4.491 3.960 -0.004 0.000 0.296 81 G HA3 0.533 4.491 3.960 -0.004 0.000 0.296 81 G C -1.912 172.519 174.900 -0.781 0.000 1.240 81 G CA -0.501 44.236 45.100 -0.605 0.000 0.872 81 G HN 0.785 nan 8.290 nan 0.000 0.480 82 Q N -1.268 118.367 119.800 -0.275 0.000 2.359 82 Q HA 0.517 4.854 4.340 -0.004 0.000 0.274 82 Q C -1.413 174.575 176.000 -0.020 0.000 1.074 82 Q CA -0.690 54.984 55.803 -0.214 0.000 0.810 82 Q CB 2.601 31.075 28.738 -0.439 0.000 1.342 82 Q HN 0.731 nan 8.270 nan 0.000 0.427 83 c N 4.834 123.431 118.600 -0.005 0.000 2.349 83 c HA 0.562 5.129 4.570 -0.004 0.000 0.348 83 c C -0.927 173.054 174.090 -0.181 0.000 1.223 83 c CA -0.292 56.036 56.329 -0.001 0.000 1.746 83 c CB -1.433 41.079 42.510 0.003 0.000 2.360 83 c HN 0.655 nan 8.230 nan 0.000 0.533 84 F N 5.789 125.820 119.950 0.136 0.000 2.470 84 F HA 0.600 5.118 4.527 -0.014 0.000 0.329 84 F C 0.486 176.356 175.800 0.116 0.000 1.072 84 F CA -1.012 57.056 58.000 0.112 0.000 0.989 84 F CB 0.881 39.941 39.000 0.100 0.000 1.193 84 F HN 0.241 nan 8.300 nan 0.000 0.481 85 I N 1.759 122.514 120.570 0.309 0.000 2.371 85 I HA 0.131 4.298 4.170 -0.004 0.000 0.290 85 I C 0.020 176.258 176.117 0.202 0.000 1.028 85 I CA -0.388 61.042 61.300 0.217 0.000 1.345 85 I CB 0.523 38.611 38.000 0.148 0.000 1.407 85 I HN 0.565 nan 8.210 nan 0.000 0.501 86 D N 4.976 125.466 120.400 0.151 0.000 2.423 86 D HA 0.089 4.726 4.640 -0.004 0.000 0.255 86 D C 0.965 177.303 176.300 0.064 0.000 1.174 86 D CA -0.465 53.589 54.000 0.089 0.000 1.008 86 D CB 0.866 41.713 40.800 0.078 0.000 1.101 86 D HN 0.373 nan 8.370 nan 0.000 0.516 87 R N 1.035 121.558 120.500 0.037 0.000 2.566 87 R HA -0.121 4.217 4.340 -0.004 0.000 0.220 87 R C -0.610 175.711 176.300 0.034 0.000 1.547 87 R CA 0.597 56.714 56.100 0.030 0.000 1.430 87 R CB -1.328 28.982 30.300 0.016 0.000 0.806 87 R HN 0.379 nan 8.270 nan 0.000 0.500 88 N N -1.546 117.181 118.700 0.045 0.000 7.337 88 N HA -0.072 4.666 4.740 -0.004 0.000 0.135 88 N C -0.034 175.501 175.510 0.043 0.000 0.942 88 N CA 0.346 53.421 53.050 0.041 0.000 1.299 88 N CB -0.440 38.065 38.487 0.029 0.000 1.355 88 N HN 0.308 nan 8.380 nan 0.000 1.260 89 G N 1.664 110.495 108.800 0.050 0.000 2.527 89 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.218 89 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.218 89 G C 0.023 174.955 174.900 0.053 0.000 1.177 89 G CA 0.575 45.701 45.100 0.044 0.000 0.695 89 G HN 0.732 nan 8.290 nan 0.000 0.517 90 K N 1.887 122.324 120.400 0.062 0.000 2.298 90 K HA 0.583 4.901 4.320 -0.004 0.000 0.280 90 K C -0.316 176.361 176.600 0.130 0.000 1.032 90 K CA -0.233 56.100 56.287 0.075 0.000 0.958 90 K CB 1.211 33.753 32.500 0.070 0.000 0.978 90 K HN 0.429 nan 8.250 nan 0.000 0.472 91 E N 1.745 122.041 120.200 0.160 0.000 2.301 91 E HA 0.269 4.617 4.350 -0.004 0.000 0.275 91 E C -1.186 175.647 176.600 0.388 0.000 1.030 91 E CA -0.807 55.758 56.400 0.274 0.000 0.852 91 E CB 2.001 31.898 29.700 0.330 0.000 1.060 91 E HN 0.381 nan 8.360 nan 0.000 0.401 92 V N 4.589 124.735 119.914 0.387 0.000 2.733 92 V HA 0.325 4.442 4.120 -0.004 0.000 0.306 92 V C -1.494 174.797 176.094 0.329 0.000 1.084 92 V CA -0.679 61.850 62.300 0.383 0.000 0.905 92 V CB 1.334 33.336 31.823 0.298 0.000 1.010 92 V HN 0.525 nan 8.190 nan 0.000 0.424 93 L N 7.238 128.605 121.223 0.241 0.000 2.257 93 L HA 0.591 4.928 4.340 -0.004 0.000 0.290 93 L C -0.103 177.019 176.870 0.419 0.000 1.044 93 L CA -0.619 54.367 54.840 0.242 0.000 0.810 93 L CB 1.159 43.191 42.059 -0.044 0.000 1.193 93 L HN 0.447 nan 8.230 nan 0.000 0.425 94 K N 3.369 124.027 120.400 0.430 0.000 2.281 94 K HA 0.426 4.743 4.320 -0.004 0.000 0.272 94 K C 0.014 176.805 176.600 0.317 0.000 1.048 94 K CA -0.278 56.226 56.287 0.360 0.000 0.898 94 K CB 1.780 34.496 32.500 0.360 0.000 1.128 94 K HN 0.684 nan 8.250 nan 0.000 0.460 95 T N 0.004 114.770 114.554 0.352 0.000 2.916 95 T HA 0.722 5.069 4.350 -0.004 0.000 0.292 95 T C 0.075 174.907 174.700 0.219 0.000 1.064 95 T CA -0.932 61.363 62.100 0.325 0.000 1.011 95 T CB 1.572 70.826 68.868 0.642 0.000 1.152 95 T HN 0.362 nan 8.240 nan 0.000 0.510 96 M N 1.951 121.612 119.600 0.101 0.000 2.591 96 M HA 0.613 5.090 4.480 -0.004 0.000 0.306 96 M C -1.246 175.010 176.300 -0.073 0.000 1.190 96 M CA -0.834 54.426 55.300 -0.066 0.000 0.889 96 M CB 2.564 35.077 32.600 -0.145 0.000 1.728 96 M HN 0.824 nan 8.290 nan 0.000 0.458 97 W N 1.729 122.896 121.300 -0.222 0.000 2.962 97 W HA 0.781 5.443 4.660 0.004 0.000 0.341 97 W C -2.621 173.726 176.519 -0.286 0.000 1.155 97 W CA -1.010 56.062 57.345 -0.454 0.000 1.165 97 W CB 0.834 29.715 29.460 -0.966 0.000 1.435 97 W HN 0.506 nan 8.180 nan 0.000 0.546 98 L N 3.480 124.767 121.223 0.108 0.000 2.356 98 L HA 0.397 4.734 4.340 -0.004 0.000 0.277 98 L C -0.788 176.226 176.870 0.240 0.000 0.996 98 L CA -1.037 53.887 54.840 0.140 0.000 0.822 98 L CB 1.853 43.921 42.059 0.014 0.000 1.256 98 L HN 0.286 nan 8.230 nan 0.000 0.413 99 L N 4.256 125.692 121.223 0.354 0.000 2.265 99 L HA 0.517 4.855 4.340 -0.004 0.000 0.289 99 L C -0.253 176.684 176.870 0.112 0.000 1.033 99 L CA -0.298 54.657 54.840 0.192 0.000 0.814 99 L CB 1.036 43.177 42.059 0.137 0.000 1.203 99 L HN 0.508 nan 8.230 nan 0.000 0.423 100 R N 3.411 123.957 120.500 0.077 0.000 2.215 100 R HA 0.537 4.874 4.340 -0.004 0.000 0.336 100 R C -0.716 175.596 176.300 0.020 0.000 0.996 100 R CA -0.026 56.096 56.100 0.036 0.000 0.847 100 R CB 0.630 30.946 30.300 0.026 0.000 1.127 100 R HN 0.770 nan 8.270 nan 0.000 0.465 101 S N 2.001 117.694 115.700 -0.012 0.000 2.580 101 S HA 0.165 4.633 4.470 -0.004 0.000 0.274 101 S C -0.316 174.265 174.600 -0.032 0.000 1.329 101 S CA -0.443 57.739 58.200 -0.031 0.000 1.036 101 S CB 1.217 64.383 63.200 -0.057 0.000 0.919 101 S HN 0.667 nan 8.310 nan 0.000 0.515 102 S N 1.877 117.561 115.700 -0.028 0.000 2.531 102 S HA 0.393 4.860 4.470 -0.004 0.000 0.279 102 S C -0.183 174.395 174.600 -0.037 0.000 1.305 102 S CA -0.770 57.415 58.200 -0.026 0.000 1.058 102 S CB -0.383 62.806 63.200 -0.018 0.000 0.899 102 S HN 0.585 nan 8.310 nan 0.000 0.493 103 V N 3.811 123.702 119.914 -0.038 0.000 2.815 103 V HA 0.618 4.735 4.120 -0.004 0.000 0.314 103 V C 0.633 176.714 176.094 -0.022 0.000 1.064 103 V CA -0.916 61.359 62.300 -0.042 0.000 0.952 103 V CB 1.783 33.566 31.823 -0.065 0.000 1.020 103 V HN 0.785 nan 8.190 nan 0.000 0.439 104 N N 0.839 119.529 118.700 -0.016 0.000 2.333 104 N HA 0.021 4.759 4.740 -0.004 0.000 0.178 104 N C 0.219 175.731 175.510 0.003 0.000 1.018 104 N CA 0.984 54.031 53.050 -0.005 0.000 0.882 104 N CB 0.106 38.592 38.487 -0.002 0.000 0.984 104 N HN 0.889 nan 8.380 nan 0.000 0.434 105 D N 0.255 120.659 120.400 0.007 0.000 2.256 105 D HA 0.144 4.782 4.640 -0.004 0.000 0.246 105 D C 1.029 177.344 176.300 0.026 0.000 1.042 105 D CA -0.461 53.551 54.000 0.020 0.000 0.841 105 D CB 2.187 43.005 40.800 0.030 0.000 1.223 105 D HN -0.095 nan 8.370 nan 0.000 0.470 106 I N 2.758 123.347 120.570 0.031 0.000 2.530 106 I HA -0.181 3.987 4.170 -0.004 0.000 0.257 106 I C 1.863 178.025 176.117 0.075 0.000 1.179 106 I CA 1.271 62.596 61.300 0.041 0.000 1.440 106 I CB 0.151 38.172 38.000 0.035 0.000 1.087 106 I HN 0.541 nan 8.210 nan 0.000 0.440 107 G N -0.317 108.534 108.800 0.087 0.000 2.471 107 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.219 107 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.219 107 G C 1.066 176.112 174.900 0.243 0.000 1.125 107 G CA 0.661 45.845 45.100 0.140 0.000 0.775 107 G HN 0.377 nan 8.290 nan 0.000 0.548 108 D N -0.087 120.394 120.400 0.136 0.000 2.349 108 D HA 0.038 4.675 4.640 -0.004 0.000 0.214 108 D C 1.557 177.768 176.300 -0.149 0.000 1.063 108 D CA 0.078 54.088 54.000 0.017 0.000 0.847 108 D CB 0.306 41.075 40.800 -0.051 0.000 0.933 108 D HN 0.277 nan 8.370 nan 0.000 0.513 109 D N 0.767 121.174 120.400 0.011 0.000 2.158 109 D HA -0.189 4.448 4.640 -0.004 0.000 0.197 109 D C 2.058 178.333 176.300 -0.041 0.000 0.995 109 D CA 1.089 55.082 54.000 -0.011 0.000 0.846 109 D CB -0.093 40.740 40.800 0.055 0.000 0.941 109 D HN 0.362 nan 8.370 nan 0.000 0.456 110 W N 1.690 122.990 121.300 0.001 0.000 2.392 110 W HA -0.119 4.537 4.660 -0.007 0.000 0.279 110 W C 0.925 177.445 176.519 0.001 0.000 1.225 110 W CA 1.084 58.429 57.345 -0.000 0.000 1.233 110 W CB -0.719 28.740 29.460 -0.002 0.000 1.122 110 W HN 0.181 nan 8.180 nan 0.000 0.561 111 K N 0.296 120.045 120.400 -1.086 0.000 2.399 111 K HA 0.531 4.849 4.320 -0.004 0.000 0.204 111 K C 1.523 177.839 176.600 -0.473 0.000 1.023 111 K CA 0.544 56.208 56.287 -1.038 0.000 1.127 111 K CB 0.115 31.557 32.500 -1.762 0.000 0.856 111 K HN -0.050 nan 8.250 nan 0.000 0.514 112 A N 1.077 123.714 122.820 -0.305 0.000 2.251 112 A HA 0.093 4.411 4.320 -0.004 0.000 0.209 112 A C 0.168 177.701 177.584 -0.086 0.000 1.187 112 A CA 0.218 52.154 52.037 -0.169 0.000 0.823 112 A CB 0.012 18.938 19.000 -0.123 0.000 0.846 112 A HN 0.244 nan 8.150 nan 0.000 0.486 113 T N 0.877 115.390 114.554 -0.069 0.000 2.815 113 T HA 0.470 4.817 4.350 -0.004 0.000 0.289 113 T C -0.231 174.471 174.700 0.004 0.000 1.000 113 T CA -0.485 61.606 62.100 -0.014 0.000 0.958 113 T CB 1.290 70.154 68.868 -0.006 0.000 0.944 113 T HN 0.374 nan 8.240 nan 0.000 0.442 114 R N 1.316 121.855 120.500 0.065 0.000 2.573 114 R HA 0.817 5.155 4.340 -0.004 0.000 0.272 114 R C -0.795 175.534 176.300 0.049 0.000 1.009 114 R CA -0.849 55.312 56.100 0.101 0.000 1.059 114 R CB 1.757 32.198 30.300 0.234 0.000 1.112 114 R HN 0.384 nan 8.270 nan 0.000 0.517 115 V N 0.625 120.419 119.914 -0.200 0.000 2.876 115 V HA 0.908 5.026 4.120 -0.004 0.000 0.312 115 V C -0.521 174.891 176.094 -1.137 0.000 1.085 115 V CA -0.065 61.882 62.300 -0.588 0.000 0.945 115 V CB 1.947 33.565 31.823 -0.343 0.000 1.017 115 V HN 0.956 nan 8.190 nan 0.000 0.428 116 G N 4.390 112.061 108.800 -1.882 0.000 2.490 116 G HA2 0.559 4.517 3.960 -0.004 0.000 0.308 116 G HA3 0.559 4.517 3.960 -0.004 0.000 0.308 116 G C -1.553 172.605 174.900 -1.236 0.000 1.286 116 G CA -0.128 44.110 45.100 -1.437 0.000 0.825 116 G HN 1.441 nan 8.290 nan 0.000 0.479 117 I N -2.498 117.807 120.570 -0.441 0.000 2.957 117 I HA 0.852 5.020 4.170 -0.004 0.000 0.310 117 I C -0.803 175.516 176.117 0.336 0.000 1.063 117 I CA -1.153 60.103 61.300 -0.073 0.000 1.033 117 I CB 2.498 40.492 38.000 -0.010 0.000 1.230 117 I HN 0.473 nan 8.210 nan 0.000 0.447 118 N N 2.652 121.582 118.700 0.383 0.000 2.264 118 N HA 0.649 5.387 4.740 -0.004 0.000 0.288 118 N C -1.615 173.985 175.510 0.150 0.000 1.094 118 N CA -0.577 52.630 53.050 0.262 0.000 0.817 118 N CB 2.589 41.271 38.487 0.325 0.000 1.604 118 N HN 0.517 nan 8.380 nan 0.000 0.473 119 I N 2.298 122.862 120.570 -0.010 0.000 2.378 119 I HA 0.425 4.593 4.170 -0.004 0.000 0.291 119 I C -1.057 175.009 176.117 -0.085 0.000 0.992 119 I CA -0.473 60.864 61.300 0.061 0.000 1.154 119 I CB 0.867 38.920 38.000 0.088 0.000 1.315 119 I HN 0.322 nan 8.210 nan 0.000 0.448 120 F N 3.360 123.433 119.950 0.205 0.000 2.480 120 F HA 0.604 5.127 4.527 -0.007 0.000 0.329 120 F C 0.575 176.589 175.800 0.355 0.000 1.091 120 F CA -0.535 57.605 58.000 0.234 0.000 0.972 120 F CB 2.201 41.271 39.000 0.116 0.000 1.150 120 F HN 0.378 nan 8.300 nan 0.000 0.467 121 T N -0.191 114.705 114.554 0.569 0.000 2.930 121 T HA 0.543 4.890 4.350 -0.004 0.000 0.290 121 T C -0.229 174.679 174.700 0.347 0.000 1.052 121 T CA -1.284 61.098 62.100 0.470 0.000 1.017 121 T CB 1.562 70.571 68.868 0.235 0.000 1.137 121 T HN 0.335 nan 8.240 nan 0.000 0.511 122 R N 1.027 121.509 120.500 -0.030 0.000 2.570 122 R HA 0.263 4.600 4.340 -0.004 0.000 0.277 122 R C 0.012 176.197 176.300 -0.192 0.000 1.039 122 R CA -0.562 55.285 56.100 -0.423 0.000 1.065 122 R CB 0.251 30.231 30.300 -0.533 0.000 0.964 122 R HN 0.526 nan 8.270 nan 0.000 0.428 123 L N 0.000 121.090 121.223 -0.222 0.000 2.949 123 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 123 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 123 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502