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 2dqh_1_Y DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 5.135 125.027 119.914 -0.037 0.000 2.347 2 V HA 0.444 4.564 4.120 0.000 0.000 0.280 2 V C -0.199 175.897 176.094 0.003 0.000 1.021 2 V CA -0.618 61.721 62.300 0.066 0.000 0.847 2 V CB 0.447 32.318 31.823 0.079 0.000 0.990 2 V HN 0.561 nan 8.190 nan 0.000 0.444 3 F N 2.409 122.371 119.950 0.021 0.000 2.406 3 F HA 0.593 5.120 4.527 0.000 0.000 0.327 3 F C 1.278 176.975 175.800 -0.172 0.000 1.153 3 F CA 0.542 58.483 58.000 -0.098 0.000 1.218 3 F CB 0.814 39.698 39.000 -0.193 0.000 1.215 3 F HN 0.552 nan 8.300 nan 0.000 0.570 4 G N 0.976 109.774 108.800 -0.003 0.000 2.451 4 G HA2 0.282 4.242 3.960 0.000 0.000 0.303 4 G HA3 0.282 4.242 3.960 0.000 0.000 0.303 4 G C 0.628 175.343 174.900 -0.309 0.000 1.166 4 G CA -0.647 44.403 45.100 -0.083 0.000 0.884 4 G HN 0.750 nan 8.290 nan 0.000 0.514 5 R N 0.016 120.326 120.500 -0.317 0.000 2.094 5 R HA -0.144 4.197 4.340 0.000 0.000 0.239 5 R C 2.221 178.418 176.300 -0.172 0.000 1.137 5 R CA 2.261 58.146 56.100 -0.358 0.000 0.943 5 R CB -0.643 29.709 30.300 0.086 0.000 0.850 5 R HN 0.525 nan 8.270 nan 0.000 0.433 6 c N 0.572 119.135 118.600 -0.060 0.000 2.435 6 c HA -0.014 4.556 4.570 0.000 0.000 0.279 6 c C 2.533 176.614 174.090 -0.016 0.000 1.321 6 c CA 0.705 57.023 56.329 -0.018 0.000 1.752 6 c CB -0.740 41.772 42.510 0.003 0.000 1.959 6 c HN 0.655 nan 8.230 nan 0.000 0.500 7 E N 0.622 120.820 120.200 -0.003 0.000 2.077 7 E HA -0.233 4.117 4.350 0.000 0.000 0.193 7 E C 2.045 178.711 176.600 0.110 0.000 0.989 7 E CA 1.108 57.562 56.400 0.090 0.000 0.800 7 E CB -0.164 29.621 29.700 0.142 0.000 0.746 7 E HN 0.495 nan 8.360 nan 0.000 0.452 8 L N 0.803 121.996 121.223 -0.048 0.000 2.109 8 L HA -0.001 4.340 4.340 0.000 0.000 0.207 8 L C 2.263 178.995 176.870 -0.229 0.000 1.086 8 L CA 1.999 56.613 54.840 -0.378 0.000 0.760 8 L CB -0.710 40.980 42.059 -0.616 0.000 0.910 8 L HN 0.173 nan 8.230 nan 0.000 0.437 9 A N -0.358 122.388 122.820 -0.124 0.000 1.908 9 A HA -0.160 4.160 4.320 0.000 0.000 0.218 9 A C 2.446 180.018 177.584 -0.020 0.000 1.181 9 A CA 2.002 54.018 52.037 -0.036 0.000 0.627 9 A CB -1.167 17.846 19.000 0.020 0.000 0.818 9 A HN 0.561 nan 8.150 nan 0.000 0.445 10 A N -0.382 122.433 122.820 -0.009 0.000 1.898 10 A HA 0.229 4.550 4.320 0.000 0.000 0.216 10 A C 2.498 180.091 177.584 0.016 0.000 1.181 10 A CA 1.934 53.978 52.037 0.012 0.000 0.620 10 A CB -0.963 18.052 19.000 0.025 0.000 0.819 10 A HN 1.049 nan 8.150 nan 0.000 0.442 11 A N -0.519 122.310 122.820 0.015 0.000 1.930 11 A HA -0.084 4.236 4.320 0.000 0.000 0.217 11 A C 2.235 179.858 177.584 0.066 0.000 1.175 11 A CA 1.707 53.782 52.037 0.065 0.000 0.627 11 A CB -0.523 18.498 19.000 0.036 0.000 0.815 11 A HN 0.520 nan 8.150 nan 0.000 0.443 12 M N -1.030 118.523 119.600 -0.079 0.000 2.229 12 M HA -0.104 4.377 4.480 0.000 0.000 0.264 12 M C 2.231 178.493 176.300 -0.064 0.000 1.063 12 M CA 1.573 56.800 55.300 -0.121 0.000 1.114 12 M CB -0.262 32.234 32.600 -0.172 0.000 1.387 12 M HN 0.433 nan 8.290 nan 0.000 0.420 13 K N 0.594 120.980 120.400 -0.023 0.000 2.057 13 K HA -0.155 4.165 4.320 0.000 0.000 0.206 13 K C 2.096 178.681 176.600 -0.025 0.000 1.050 13 K CA 1.179 57.460 56.287 -0.010 0.000 0.935 13 K CB 0.007 32.513 32.500 0.010 0.000 0.715 13 K HN 0.148 nan 8.250 nan 0.000 0.439 14 R N -0.355 120.132 120.500 -0.022 0.000 2.148 14 R HA -0.093 4.247 4.340 0.000 0.000 0.227 14 R C 0.991 177.175 176.300 -0.194 0.000 1.103 14 R CA 1.155 57.205 56.100 -0.084 0.000 0.983 14 R CB 0.018 30.277 30.300 -0.068 0.000 0.874 14 R HN 0.333 nan 8.270 nan 0.000 0.451 15 H N -0.948 118.048 119.070 -0.124 0.000 2.568 15 H HA 0.133 4.689 4.556 0.000 0.000 0.302 15 H C 0.490 175.698 175.328 -0.200 0.000 1.065 15 H CA 0.529 56.479 56.048 -0.163 0.000 1.140 15 H CB 0.603 30.239 29.762 -0.210 0.000 1.474 15 H HN 0.501 nan 8.280 nan 0.000 0.545 16 G N 1.603 110.352 108.800 -0.085 0.000 2.305 16 G HA2 -0.281 3.679 3.960 0.000 0.000 0.287 16 G HA3 -0.281 3.679 3.960 0.000 0.000 0.287 16 G C 0.932 175.765 174.900 -0.112 0.000 1.036 16 G CA 0.310 45.368 45.100 -0.070 0.000 0.887 16 G HN 0.474 nan 8.290 nan 0.000 0.505 17 L N -0.628 120.477 121.223 -0.198 0.000 2.567 17 L HA 0.179 4.519 4.340 0.000 0.000 0.225 17 L C 1.108 177.982 176.870 0.006 0.000 1.119 17 L CA -0.061 54.565 54.840 -0.357 0.000 0.871 17 L CB 0.171 41.739 42.059 -0.819 0.000 1.036 17 L HN 0.184 nan 8.230 nan 0.000 0.459 18 D N 1.194 121.636 120.400 0.070 0.000 2.344 18 D HA -0.002 4.638 4.640 0.000 0.000 0.253 18 D C 0.542 176.950 176.300 0.180 0.000 1.255 18 D CA 0.295 54.386 54.000 0.151 0.000 0.894 18 D CB 0.162 41.020 40.800 0.095 0.000 1.067 18 D HN 0.069 nan 8.370 nan 0.000 0.492 19 N N 3.011 121.858 118.700 0.246 0.000 2.818 19 N HA -0.281 4.459 4.740 0.000 0.000 0.250 19 N C -1.298 174.340 175.510 0.212 0.000 1.108 19 N CA 0.312 53.481 53.050 0.199 0.000 0.745 19 N CB -2.094 36.462 38.487 0.115 0.000 1.104 19 N HN 0.467 nan 8.380 nan 0.000 0.557 20 Y N 1.916 122.330 120.300 0.189 0.000 2.393 20 Y HA 0.356 4.906 4.550 0.000 0.000 0.338 20 Y C 0.723 176.761 175.900 0.230 0.000 1.029 20 Y CA -0.195 57.998 58.100 0.155 0.000 1.239 20 Y CB 0.496 39.009 38.460 0.089 0.000 1.170 20 Y HN 0.157 nan 8.280 nan 0.000 0.515 21 R N 4.379 124.682 120.500 -0.328 0.000 3.416 21 R HA -0.208 4.133 4.340 0.000 0.000 0.263 21 R C 0.970 177.222 176.300 -0.080 0.000 1.053 21 R CA 0.940 56.914 56.100 -0.210 0.000 0.705 21 R CB -2.262 27.918 30.300 -0.200 0.000 1.124 21 R HN 1.454 nan 8.270 nan 0.000 0.444 22 G N -1.983 106.773 108.800 -0.073 0.000 2.159 22 G HA2 -0.374 3.586 3.960 0.000 0.000 0.256 22 G HA3 -0.374 3.586 3.960 0.000 0.000 0.256 22 G C -0.308 174.460 174.900 -0.221 0.000 0.977 22 G CA 0.483 45.485 45.100 -0.163 0.000 0.652 22 G HN 0.375 nan 8.290 nan 0.000 0.531 23 Y N 2.004 122.375 120.300 0.117 0.000 2.331 23 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 23 Y C 1.065 177.068 175.900 0.172 0.000 0.992 23 Y CA -0.494 57.663 58.100 0.094 0.000 1.121 23 Y CB 1.601 40.058 38.460 -0.005 0.000 1.184 23 Y HN 0.350 nan 8.280 nan 0.000 0.469 24 S N 2.575 118.436 115.700 0.267 0.000 2.585 24 S HA 0.062 4.532 4.470 0.000 0.000 0.273 24 S C 1.127 175.895 174.600 0.280 0.000 1.339 24 S CA -0.778 57.562 58.200 0.232 0.000 1.028 24 S CB 0.914 64.216 63.200 0.170 0.000 0.906 24 S HN 0.769 nan 8.310 nan 0.000 0.528 25 L N 2.803 124.195 121.223 0.282 0.000 2.089 25 L HA -0.002 4.338 4.340 0.000 0.000 0.213 25 L C 2.381 179.411 176.870 0.266 0.000 1.079 25 L CA 2.481 57.511 54.840 0.317 0.000 0.758 25 L CB -1.447 40.730 42.059 0.196 0.000 0.891 25 L HN 0.996 nan 8.230 nan 0.000 0.433 26 G N -0.979 107.949 108.800 0.214 0.000 2.462 26 G HA2 -0.311 3.650 3.960 0.000 0.000 0.220 26 G HA3 -0.311 3.650 3.960 0.000 0.000 0.220 26 G C 1.477 176.466 174.900 0.148 0.000 1.121 26 G CA 0.832 46.069 45.100 0.228 0.000 0.758 26 G HN 0.498 nan 8.290 nan 0.000 0.559 27 N N 0.224 118.957 118.700 0.053 0.000 2.120 27 N HA -0.113 4.627 4.740 0.000 0.000 0.188 27 N C 1.961 177.252 175.510 -0.365 0.000 1.024 27 N CA 1.235 54.224 53.050 -0.102 0.000 0.852 27 N CB -0.283 38.007 38.487 -0.327 0.000 1.003 27 N HN 0.613 nan 8.380 nan 0.000 0.424 28 W N 1.023 122.236 121.300 -0.144 0.000 2.418 28 W HA -0.006 4.654 4.660 0.000 0.000 0.292 28 W C 2.327 178.712 176.519 -0.223 0.000 1.213 28 W CA -0.020 57.156 57.345 -0.281 0.000 1.283 28 W CB -0.691 28.607 29.460 -0.270 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.370 119.589 119.914 0.076 0.000 2.323 29 V HA -0.316 3.804 4.120 0.000 0.000 0.244 29 V C 2.198 178.197 176.094 -0.158 0.000 1.041 29 V CA 1.722 64.059 62.300 0.062 0.000 1.025 29 V CB -1.237 30.684 31.823 0.163 0.000 0.656 29 V HN 0.414 nan 8.190 nan 0.000 0.451 30 c N 0.526 118.870 118.600 -0.426 0.000 2.413 30 c HA -0.146 4.424 4.570 0.000 0.000 0.276 30 c C 3.108 176.953 174.090 -0.407 0.000 1.236 30 c CA 0.990 56.761 56.329 -0.930 0.000 1.735 30 c CB -1.225 40.895 42.510 -0.650 0.000 2.031 30 c HN 0.585 nan 8.230 nan 0.000 0.474 31 A N 0.451 123.170 122.820 -0.168 0.000 1.883 31 A HA 0.040 4.360 4.320 0.000 0.000 0.217 31 A C 2.507 179.970 177.584 -0.200 0.000 1.186 31 A CA 2.509 54.477 52.037 -0.115 0.000 0.624 31 A CB -1.313 17.457 19.000 -0.382 0.000 0.822 31 A HN 0.897 nan 8.150 nan 0.000 0.444 32 A N -0.193 122.502 122.820 -0.208 0.000 1.933 32 A HA -0.164 4.156 4.320 0.000 0.000 0.218 32 A C 2.056 179.424 177.584 -0.360 0.000 1.175 32 A CA 2.468 54.417 52.037 -0.145 0.000 0.628 32 A CB -0.436 18.588 19.000 0.040 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.412 119.558 120.400 -0.716 0.000 2.009 33 K HA -0.127 4.194 4.320 0.000 0.000 0.210 33 K C 1.231 177.221 176.600 -1.017 0.000 1.049 33 K CA 2.029 57.435 56.287 -1.467 0.000 0.929 33 K CB -0.685 30.758 32.500 -1.761 0.000 0.714 33 K HN 0.372 nan 8.250 nan 0.000 0.440 34 F N 0.954 120.651 119.950 -0.422 0.000 2.710 34 F HA 0.147 4.674 4.527 0.000 0.000 0.298 34 F C 1.976 177.695 175.800 -0.136 0.000 1.137 34 F CA 0.436 58.294 58.000 -0.237 0.000 1.444 34 F CB 0.139 39.026 39.000 -0.188 0.000 1.111 34 F HN 0.090 nan 8.300 nan 0.000 0.580 35 E N -0.461 119.734 120.200 -0.007 0.000 2.140 35 E HA -0.008 4.343 4.350 0.000 0.000 0.191 35 E C 1.767 178.371 176.600 0.007 0.000 0.973 35 E CA 1.420 57.849 56.400 0.048 0.000 0.829 35 E CB -0.120 29.621 29.700 0.067 0.000 0.781 35 E HN 0.380 nan 8.360 nan 0.000 0.466 36 S N -0.741 114.918 115.700 -0.067 0.000 2.820 36 S HA 0.109 4.579 4.470 0.000 0.000 0.265 36 S C 0.354 174.894 174.600 -0.101 0.000 1.043 36 S CA 0.128 58.302 58.200 -0.044 0.000 1.245 36 S CB 0.114 63.322 63.200 0.013 0.000 1.187 36 S HN 0.084 nan 8.310 nan 0.000 0.673 37 N N 1.182 119.716 118.700 -0.276 0.000 2.735 37 N HA -0.223 4.517 4.740 0.000 0.000 0.248 37 N C -0.369 175.014 175.510 -0.211 0.000 1.083 37 N CA 0.919 53.733 53.050 -0.394 0.000 0.703 37 N CB -2.331 36.048 38.487 -0.180 0.000 1.005 37 N HN 0.591 nan 8.380 nan 0.000 0.550 38 F N -3.981 115.944 119.950 -0.043 0.000 2.953 38 F HA -0.270 4.258 4.527 0.000 0.000 0.292 38 F C 0.804 176.670 175.800 0.109 0.000 0.747 38 F CA 0.708 58.726 58.000 0.030 0.000 1.222 38 F CB -2.074 36.970 39.000 0.072 0.000 1.457 38 F HN 0.421 nan 8.300 nan 0.000 0.383 39 N N 1.059 119.883 118.700 0.207 0.000 2.414 39 N HA 0.258 4.998 4.740 0.000 0.000 0.256 39 N C 1.222 176.822 175.510 0.150 0.000 1.029 39 N CA 0.741 53.886 53.050 0.158 0.000 0.948 39 N CB 1.217 39.756 38.487 0.087 0.000 1.102 39 N HN 0.247 nan 8.380 nan 0.000 0.496 40 T N 0.431 115.090 114.554 0.175 0.000 3.035 40 T HA -0.044 4.306 4.350 0.000 0.000 0.268 40 T C 0.838 175.607 174.700 0.114 0.000 1.109 40 T CA 0.911 63.104 62.100 0.156 0.000 1.119 40 T CB 0.094 69.073 68.868 0.185 0.000 0.900 40 T HN 0.394 nan 8.240 nan 0.000 0.503 41 Q N 0.842 120.698 119.800 0.093 0.000 2.247 41 Q HA 0.503 4.843 4.340 0.000 0.000 0.204 41 Q C 0.722 176.762 176.000 0.067 0.000 0.872 41 Q CA -0.028 55.823 55.803 0.081 0.000 0.951 41 Q CB 0.181 28.955 28.738 0.061 0.000 1.099 41 Q HN 0.705 nan 8.270 nan 0.000 0.501 42 A N 1.915 124.772 122.820 0.062 0.000 2.477 42 A HA 0.387 4.707 4.320 0.000 0.000 0.246 42 A C 0.401 177.987 177.584 0.003 0.000 1.078 42 A CA 0.281 52.338 52.037 0.033 0.000 0.770 42 A CB 0.080 19.100 19.000 0.033 0.000 1.011 42 A HN 0.241 nan 8.150 nan 0.000 0.494 43 T N -0.136 114.390 114.554 -0.047 0.000 2.909 43 T HA 0.630 4.980 4.350 0.000 0.000 0.299 43 T C -0.929 173.693 174.700 -0.130 0.000 1.073 43 T CA -0.896 61.108 62.100 -0.159 0.000 0.999 43 T CB 1.596 70.335 68.868 -0.215 0.000 1.098 43 T HN 0.668 nan 8.240 nan 0.000 0.477 44 N N 0.516 119.116 118.700 -0.168 0.000 2.500 44 N HA 0.313 5.053 4.740 0.000 0.000 0.291 44 N C -1.022 174.427 175.510 -0.101 0.000 1.092 44 N CA -0.652 52.342 53.050 -0.093 0.000 0.890 44 N CB 2.049 40.513 38.487 -0.038 0.000 1.466 44 N HN 0.755 nan 8.380 nan 0.000 0.507 45 R N 3.170 123.627 120.500 -0.071 0.000 2.267 45 R HA 0.298 4.638 4.340 0.000 0.000 0.319 45 R C -0.545 175.745 176.300 -0.015 0.000 1.067 45 R CA -0.304 55.768 56.100 -0.047 0.000 0.936 45 R CB 0.182 30.464 30.300 -0.031 0.000 1.006 45 R HN 0.604 nan 8.270 nan 0.000 0.452 46 N N 1.754 120.454 118.700 0.000 0.000 2.458 46 N HA 0.088 4.829 4.740 0.000 0.000 0.271 46 N C 0.627 176.147 175.510 0.016 0.000 1.210 46 N CA -0.319 52.742 53.050 0.018 0.000 0.978 46 N CB 1.315 39.826 38.487 0.040 0.000 1.206 46 N HN 0.523 nan 8.380 nan 0.000 0.536 47 T N -0.391 114.176 114.554 0.020 0.000 2.788 47 T HA -0.170 4.180 4.350 0.000 0.000 0.268 47 T C 0.862 175.570 174.700 0.013 0.000 1.044 47 T CA 1.331 63.440 62.100 0.016 0.000 1.139 47 T CB -0.320 68.558 68.868 0.018 0.000 0.867 47 T HN 0.641 nan 8.240 nan 0.000 0.454 48 D N 1.119 121.530 120.400 0.018 0.000 2.338 48 D HA 0.196 4.836 4.640 0.000 0.000 0.239 48 D C 1.494 177.792 176.300 -0.004 0.000 1.095 48 D CA 0.549 54.552 54.000 0.006 0.000 0.888 48 D CB -0.999 39.807 40.800 0.011 0.000 0.899 48 D HN 0.492 nan 8.370 nan 0.000 0.525 49 G N -0.065 108.737 108.800 0.003 0.000 2.184 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 49 G C 0.388 175.297 174.900 0.014 0.000 0.975 49 G CA 0.568 45.670 45.100 0.003 0.000 0.642 49 G HN 0.867 nan 8.290 nan 0.000 0.536 50 S N -0.646 115.067 115.700 0.022 0.000 2.646 50 S HA 0.803 5.273 4.470 0.000 0.000 0.276 50 S C -0.131 174.505 174.600 0.061 0.000 1.222 50 S CA 0.392 58.624 58.200 0.052 0.000 1.014 50 S CB 2.371 65.604 63.200 0.054 0.000 0.991 50 S HN 0.599 nan 8.310 nan 0.000 0.533 51 T N 1.855 116.473 114.554 0.107 0.000 2.861 51 T HA 0.443 4.793 4.350 0.000 0.000 0.287 51 T C -1.453 173.222 174.700 -0.041 0.000 1.003 51 T CA -0.701 61.365 62.100 -0.057 0.000 0.977 51 T CB 1.286 69.989 68.868 -0.274 0.000 0.996 51 T HN 0.624 nan 8.240 nan 0.000 0.448 52 D N 1.904 122.231 120.400 -0.122 0.000 2.225 52 D HA 0.363 5.003 4.640 0.000 0.000 0.248 52 D C -0.800 175.421 176.300 -0.132 0.000 1.096 52 D CA 0.088 54.105 54.000 0.028 0.000 0.863 52 D CB 0.910 41.751 40.800 0.068 0.000 1.156 52 D HN 0.401 nan 8.370 nan 0.000 0.450 53 Y N 0.302 120.670 120.300 0.114 0.000 2.429 53 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 53 Y C 1.174 177.131 175.900 0.094 0.000 1.004 53 Y CA -0.478 57.678 58.100 0.094 0.000 1.075 53 Y CB 2.027 40.538 38.460 0.086 0.000 1.214 53 Y HN 0.627 nan 8.280 nan 0.000 0.455 54 G N 1.503 110.438 108.800 0.225 0.000 2.782 54 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 54 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 54 G C 0.488 175.456 174.900 0.113 0.000 1.372 54 G CA -0.107 45.087 45.100 0.156 0.000 0.862 54 G HN 0.847 nan 8.290 nan 0.000 0.547 55 I N -0.355 120.267 120.570 0.087 0.000 2.315 55 I HA -0.052 4.118 4.170 0.000 0.000 0.251 55 I C 1.931 178.063 176.117 0.025 0.000 1.125 55 I CA 2.072 63.406 61.300 0.056 0.000 1.392 55 I CB -0.138 37.864 38.000 0.004 0.000 1.065 55 I HN 0.412 nan 8.210 nan 0.000 0.424 56 L N 0.700 121.953 121.223 0.051 0.000 3.066 56 L HA 0.243 4.583 4.340 0.000 0.000 0.265 56 L C 0.024 177.067 176.870 0.289 0.000 1.232 56 L CA -0.266 54.619 54.840 0.075 0.000 1.031 56 L CB -0.026 42.037 42.059 0.007 0.000 1.379 56 L HN 0.126 nan 8.230 nan 0.000 0.563 57 Q N 1.324 121.253 119.800 0.214 0.000 2.426 57 Q HA -0.190 4.150 4.340 0.000 0.000 0.359 57 Q C -0.153 176.015 176.000 0.279 0.000 1.381 57 Q CA 1.076 57.014 55.803 0.224 0.000 1.060 57 Q CB -1.444 27.412 28.738 0.196 0.000 1.253 57 Q HN 0.520 nan 8.270 nan 0.000 0.363 58 I N 1.170 121.915 120.570 0.292 0.000 2.416 58 I HA 0.021 4.191 4.170 0.000 0.000 0.288 58 I C 1.088 177.427 176.117 0.370 0.000 1.051 58 I CA -0.293 61.172 61.300 0.274 0.000 1.375 58 I CB 0.587 38.726 38.000 0.231 0.000 1.407 58 I HN 0.169 nan 8.210 nan 0.000 0.516 59 N N 3.394 122.346 118.700 0.421 0.000 2.497 59 N HA -0.019 4.721 4.740 0.000 0.000 0.268 59 N C 1.099 176.855 175.510 0.410 0.000 1.171 59 N CA 0.103 53.411 53.050 0.431 0.000 0.948 59 N CB 0.916 39.679 38.487 0.461 0.000 1.069 59 N HN 0.597 nan 8.380 nan 0.000 0.460 60 S N 2.956 118.855 115.700 0.331 0.000 2.522 60 S HA -0.087 4.383 4.470 0.000 0.000 0.227 60 S C 1.720 176.350 174.600 0.049 0.000 0.986 60 S CA 0.373 58.704 58.200 0.218 0.000 0.929 60 S CB -0.098 63.283 63.200 0.301 0.000 0.769 60 S HN 0.721 nan 8.310 nan 0.000 0.529 61 R N -0.396 120.103 120.500 -0.002 0.000 2.127 61 R HA 0.101 4.441 4.340 0.000 0.000 0.217 61 R C 1.098 177.064 176.300 -0.557 0.000 1.074 61 R CA 1.244 57.165 56.100 -0.298 0.000 0.991 61 R CB -0.082 29.986 30.300 -0.386 0.000 0.895 61 R HN 0.579 nan 8.270 nan 0.000 0.450 62 W N -2.301 118.803 121.300 -0.327 0.000 2.968 62 W HA 0.298 4.958 4.660 0.000 0.000 0.253 62 W C 1.067 177.061 176.519 -0.875 0.000 1.150 62 W CA -0.685 56.223 57.345 -0.729 0.000 1.463 62 W CB -0.210 28.550 29.460 -1.166 0.000 0.906 62 W HN 0.001 nan 8.180 nan 0.000 0.650 63 W N 0.126 121.546 121.300 0.200 0.000 2.699 63 W HA 0.245 4.906 4.660 0.000 0.000 0.265 63 W C 0.905 177.456 176.519 0.053 0.000 1.210 63 W CA 0.330 57.740 57.345 0.109 0.000 1.414 63 W CB -0.521 28.992 29.460 0.089 0.000 1.043 63 W HN -0.308 nan 8.180 nan 0.000 0.599 64 c N -0.104 118.622 118.600 0.210 0.000 2.971 64 c HA 0.701 5.271 4.570 0.000 0.000 0.310 64 c C -0.518 173.568 174.090 -0.007 0.000 1.285 64 c CA -1.259 55.116 56.329 0.076 0.000 1.593 64 c CB 1.034 43.558 42.510 0.023 0.000 2.076 64 c HN 0.194 nan 8.230 nan 0.000 0.472 65 N N 0.942 119.612 118.700 -0.050 0.000 2.424 65 N HA 0.436 5.176 4.740 0.000 0.000 0.271 65 N C -0.095 175.353 175.510 -0.104 0.000 0.985 65 N CA -0.156 52.856 53.050 -0.063 0.000 0.921 65 N CB 1.069 39.528 38.487 -0.047 0.000 1.149 65 N HN 0.859 nan 8.380 nan 0.000 0.492 66 D N 2.211 122.559 120.400 -0.086 0.000 2.479 66 D HA 0.182 4.822 4.640 0.000 0.000 0.218 66 D C 1.007 177.295 176.300 -0.019 0.000 1.177 66 D CA 0.067 54.015 54.000 -0.086 0.000 0.830 66 D CB -0.478 40.292 40.800 -0.050 0.000 1.014 66 D HN 0.703 nan 8.370 nan 0.000 0.503 67 G N 1.500 110.286 108.800 -0.024 0.000 2.180 67 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 67 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 67 G C 0.872 175.770 174.900 -0.003 0.000 0.989 67 G CA 0.505 45.596 45.100 -0.016 0.000 0.692 67 G HN 0.493 nan 8.290 nan 0.000 0.526 68 R N -0.594 119.913 120.500 0.011 0.000 2.590 68 R HA 0.217 4.557 4.340 0.000 0.000 0.410 68 R C -0.398 175.909 176.300 0.010 0.000 1.010 68 R CA 0.151 56.261 56.100 0.017 0.000 1.155 68 R CB 0.875 31.200 30.300 0.042 0.000 1.455 68 R HN 0.248 nan 8.270 nan 0.000 0.567 69 T N 1.777 116.326 114.554 -0.008 0.000 2.815 69 T HA 0.244 4.594 4.350 0.000 0.000 0.289 69 T C -2.044 172.613 174.700 -0.071 0.000 1.000 69 T CA -1.474 60.607 62.100 -0.031 0.000 0.958 69 T CB 2.384 71.238 68.868 -0.024 0.000 0.944 69 T HN -0.171 nan 8.240 nan 0.000 0.442 70 P HA -0.159 nan 4.420 nan 0.000 0.222 70 P C 1.347 178.568 177.300 -0.131 0.000 0.846 70 P CA 0.959 64.005 63.100 -0.090 0.000 1.068 70 P CB -0.112 31.538 31.700 -0.083 0.000 0.669 71 G N -0.395 108.298 108.800 -0.179 0.000 3.325 71 G HA2 0.098 4.058 3.960 0.000 0.000 0.242 71 G HA3 0.098 4.058 3.960 0.000 0.000 0.242 71 G C 0.316 175.019 174.900 -0.329 0.000 1.120 71 G CA -0.027 44.928 45.100 -0.241 0.000 1.778 71 G HN 0.369 nan 8.290 nan 0.000 0.610 72 S N -0.576 114.976 115.700 -0.246 0.000 2.568 72 S HA 0.237 4.707 4.470 0.000 0.000 0.282 72 S C 1.467 175.923 174.600 -0.241 0.000 1.338 72 S CA -0.086 57.966 58.200 -0.248 0.000 1.045 72 S CB 0.831 63.943 63.200 -0.146 0.000 0.873 72 S HN 0.569 nan 8.310 nan 0.000 0.516 73 R N 1.851 122.201 120.500 -0.249 0.000 2.507 73 R HA 0.262 4.602 4.340 0.000 0.000 0.230 73 R C 0.215 176.446 176.300 -0.114 0.000 0.897 73 R CA 0.204 56.192 56.100 -0.187 0.000 1.006 73 R CB -0.198 29.971 30.300 -0.218 0.000 1.341 73 R HN 0.936 nan 8.270 nan 0.000 0.604 74 N N 1.632 120.274 118.700 -0.097 0.000 2.705 74 N HA -0.191 4.549 4.740 0.000 0.000 0.255 74 N C 0.474 175.992 175.510 0.014 0.000 1.008 74 N CA -0.317 52.719 53.050 -0.023 0.000 0.742 74 N CB -0.489 37.986 38.487 -0.020 0.000 0.906 74 N HN 0.231 nan 8.380 nan 0.000 0.541 75 L N -0.881 120.341 121.223 -0.001 0.000 2.187 75 L HA -0.206 4.134 4.340 0.000 0.000 0.213 75 L C 2.016 179.012 176.870 0.210 0.000 1.100 75 L CA 1.208 56.091 54.840 0.071 0.000 0.765 75 L CB -0.136 41.888 42.059 -0.058 0.000 0.904 75 L HN 0.585 nan 8.230 nan 0.000 0.437 76 c N 0.279 119.035 118.600 0.259 0.000 2.697 76 c HA 0.113 4.683 4.570 0.000 0.000 0.267 76 c C 0.861 175.019 174.090 0.114 0.000 1.278 76 c CA -0.791 55.665 56.329 0.211 0.000 1.708 76 c CB -1.657 40.993 42.510 0.234 0.000 1.860 76 c HN 0.597 nan 8.230 nan 0.000 0.589 77 N N 1.153 119.903 118.700 0.085 0.000 2.699 77 N HA -0.207 4.533 4.740 0.000 0.000 0.256 77 N C -0.568 174.962 175.510 0.034 0.000 0.993 77 N CA 1.076 54.154 53.050 0.046 0.000 0.759 77 N CB -0.979 37.533 38.487 0.042 0.000 0.906 77 N HN 0.663 nan 8.380 nan 0.000 0.541 78 I N -0.715 119.873 120.570 0.031 0.000 2.842 78 I HA 0.333 4.503 4.170 0.000 0.000 0.297 78 I C -2.463 173.646 176.117 -0.014 0.000 1.380 78 I CA -1.937 59.370 61.300 0.012 0.000 1.018 78 I CB 2.991 41.003 38.000 0.021 0.000 1.311 78 I HN -0.215 nan 8.210 nan 0.000 0.439 79 P HA 0.131 nan 4.420 nan 0.000 0.276 79 P C 0.530 177.753 177.300 -0.128 0.000 1.230 79 P CA -0.119 62.937 63.100 -0.074 0.000 0.776 79 P CB 1.175 32.841 31.700 -0.057 0.000 0.888 80 c N 2.056 120.508 118.600 -0.247 0.000 2.410 80 c HA -0.130 4.440 4.570 0.000 0.000 0.281 80 c C 2.912 176.766 174.090 -0.395 0.000 1.318 80 c CA 1.871 57.908 56.329 -0.488 0.000 1.776 80 c CB -1.904 39.917 42.510 -1.149 0.000 1.942 80 c HN 0.712 nan 8.230 nan 0.000 0.508 81 S N 1.396 116.956 115.700 -0.235 0.000 2.474 81 S HA -0.024 4.446 4.470 0.000 0.000 0.235 81 S C 1.756 176.335 174.600 -0.034 0.000 0.997 81 S CA 1.170 59.318 58.200 -0.087 0.000 0.949 81 S CB -0.376 62.798 63.200 -0.043 0.000 0.766 81 S HN 0.648 nan 8.310 nan 0.000 0.517 82 A N 1.247 124.039 122.820 -0.047 0.000 2.167 82 A HA 0.391 4.711 4.320 0.000 0.000 0.214 82 A C 1.864 179.450 177.584 0.003 0.000 1.151 82 A CA 0.459 52.487 52.037 -0.015 0.000 0.735 82 A CB -0.509 18.481 19.000 -0.016 0.000 0.802 82 A HN 0.589 nan 8.150 nan 0.000 0.467 83 L N -1.262 119.966 121.223 0.007 0.000 2.628 83 L HA 0.212 4.552 4.340 0.000 0.000 0.229 83 L C 0.963 177.890 176.870 0.095 0.000 1.137 83 L CA -0.151 54.719 54.840 0.050 0.000 0.909 83 L CB 0.181 42.287 42.059 0.079 0.000 1.137 83 L HN 0.171 nan 8.230 nan 0.000 0.470 84 L N -0.916 120.360 121.223 0.089 0.000 2.857 84 L HA 0.271 4.612 4.340 0.000 0.000 0.249 84 L C 1.016 177.934 176.870 0.079 0.000 1.172 84 L CA 0.399 55.307 54.840 0.113 0.000 0.980 84 L CB 0.281 42.425 42.059 0.142 0.000 1.299 84 L HN 0.037 nan 8.230 nan 0.000 0.535 85 S N -1.818 113.918 115.700 0.060 0.000 2.632 85 S HA 0.168 4.638 4.470 0.000 0.000 0.267 85 S C 1.481 176.121 174.600 0.067 0.000 1.276 85 S CA -0.080 58.150 58.200 0.050 0.000 0.998 85 S CB 1.157 64.378 63.200 0.035 0.000 0.953 85 S HN 0.262 nan 8.310 nan 0.000 0.547 86 S N 1.219 116.953 115.700 0.055 0.000 2.489 86 S HA 0.024 4.494 4.470 0.000 0.000 0.228 86 S C 0.342 175.009 174.600 0.112 0.000 0.995 86 S CA 0.207 58.446 58.200 0.065 0.000 0.934 86 S CB -0.188 63.010 63.200 -0.002 0.000 0.771 86 S HN 0.777 nan 8.310 nan 0.000 0.522 87 D N 1.916 122.361 120.400 0.075 0.000 2.316 87 D HA 0.096 4.736 4.640 0.000 0.000 0.245 87 D C 1.005 177.315 176.300 0.017 0.000 1.171 87 D CA -0.386 53.655 54.000 0.068 0.000 0.856 87 D CB 0.595 41.425 40.800 0.051 0.000 1.090 87 D HN 0.327 nan 8.370 nan 0.000 0.476 88 I N 0.947 121.478 120.570 -0.066 0.000 3.646 88 I HA -0.020 4.151 4.170 0.000 0.000 0.301 88 I C 1.262 177.193 176.117 -0.311 0.000 1.276 88 I CA -0.240 60.929 61.300 -0.219 0.000 1.254 88 I CB -0.230 37.539 38.000 -0.386 0.000 1.020 88 I HN 0.094 nan 8.210 nan 0.000 0.473 89 T N 2.131 116.574 114.554 -0.186 0.000 2.597 89 T HA -0.267 4.083 4.350 0.000 0.000 0.267 89 T C 2.148 176.807 174.700 -0.068 0.000 1.053 89 T CA 2.400 64.465 62.100 -0.058 0.000 1.165 89 T CB -0.310 68.601 68.868 0.071 0.000 0.863 89 T HN 0.658 nan 8.240 nan 0.000 0.427 90 A N 0.942 123.734 122.820 -0.046 0.000 1.902 90 A HA -0.074 4.246 4.320 0.000 0.000 0.217 90 A C 2.636 180.190 177.584 -0.050 0.000 1.181 90 A CA 1.976 53.993 52.037 -0.032 0.000 0.623 90 A CB -0.834 18.160 19.000 -0.011 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.553 115.105 115.700 -0.070 0.000 2.382 91 S HA -0.110 4.360 4.470 0.000 0.000 0.228 91 S C 1.881 176.397 174.600 -0.140 0.000 1.027 91 S CA 1.409 59.568 58.200 -0.068 0.000 0.991 91 S CB -0.338 62.822 63.200 -0.067 0.000 0.823 91 S HN 0.349 nan 8.310 nan 0.000 0.469 92 V N 2.707 122.483 119.914 -0.230 0.000 2.379 92 V HA -0.128 3.993 4.120 0.000 0.000 0.245 92 V C 2.106 178.031 176.094 -0.282 0.000 1.044 92 V CA 1.407 63.506 62.300 -0.334 0.000 1.036 92 V CB -0.784 30.812 31.823 -0.379 0.000 0.664 92 V HN 0.392 nan 8.190 nan 0.000 0.453 93 N N -0.296 118.302 118.700 -0.171 0.000 2.069 93 N HA -0.200 4.540 4.740 0.000 0.000 0.191 93 N C 1.900 177.350 175.510 -0.099 0.000 1.031 93 N CA 1.880 54.855 53.050 -0.125 0.000 0.852 93 N CB -0.944 37.509 38.487 -0.056 0.000 1.018 93 N HN 0.558 nan 8.380 nan 0.000 0.423 94 c N 0.880 119.443 118.600 -0.062 0.000 2.453 94 c HA 0.123 4.694 4.570 0.000 0.000 0.277 94 c C 2.768 176.810 174.090 -0.080 0.000 1.262 94 c CA 1.044 57.358 56.329 -0.025 0.000 1.718 94 c CB -1.275 41.249 42.510 0.024 0.000 2.031 94 c HN 0.473 nan 8.230 nan 0.000 0.480 95 A N 0.423 123.207 122.820 -0.059 0.000 1.908 95 A HA -0.222 4.098 4.320 0.000 0.000 0.218 95 A C 2.204 179.804 177.584 0.026 0.000 1.181 95 A CA 2.018 54.113 52.037 0.096 0.000 0.627 95 A CB -0.648 18.351 19.000 -0.001 0.000 0.818 95 A HN 0.776 nan 8.150 nan 0.000 0.445 96 K N -0.563 119.708 120.400 -0.216 0.000 2.097 96 K HA -0.173 4.147 4.320 0.000 0.000 0.206 96 K C 2.187 178.830 176.600 0.071 0.000 1.049 96 K CA 1.655 57.788 56.287 -0.257 0.000 0.933 96 K CB -0.123 31.997 32.500 -0.633 0.000 0.717 96 K HN 0.559 nan 8.250 nan 0.000 0.442 97 K N 1.336 121.746 120.400 0.017 0.000 2.062 97 K HA -0.065 4.256 4.320 0.000 0.000 0.205 97 K C 1.999 178.602 176.600 0.006 0.000 1.051 97 K CA 0.876 57.208 56.287 0.075 0.000 0.941 97 K CB 0.011 32.571 32.500 0.100 0.000 0.719 97 K HN 0.009 nan 8.250 nan 0.000 0.440 98 I N 0.581 120.995 120.570 -0.260 0.000 2.127 98 I HA -0.275 3.895 4.170 0.000 0.000 0.241 98 I C 2.276 178.255 176.117 -0.231 0.000 1.075 98 I CA 1.082 61.977 61.300 -0.675 0.000 1.334 98 I CB -0.284 37.019 38.000 -1.162 0.000 1.040 98 I HN 0.063 nan 8.210 nan 0.000 0.405 99 V N 0.003 119.944 119.914 0.045 0.000 2.913 99 V HA -0.186 3.934 4.120 0.000 0.000 0.260 99 V C 2.169 178.395 176.094 0.220 0.000 1.098 99 V CA 1.824 64.250 62.300 0.210 0.000 1.121 99 V CB -0.104 32.008 31.823 0.482 0.000 0.714 99 V HN 0.362 nan 8.190 nan 0.000 0.487 100 S N -0.382 115.440 115.700 0.203 0.000 2.607 100 S HA -0.009 4.461 4.470 0.000 0.000 0.224 100 S C 0.583 175.252 174.600 0.116 0.000 0.969 100 S CA 0.318 58.618 58.200 0.166 0.000 0.927 100 S CB -0.289 63.016 63.200 0.175 0.000 0.772 100 S HN 0.836 nan 8.310 nan 0.000 0.533 101 D N -0.143 120.319 120.400 0.104 0.000 2.312 101 D HA 0.442 5.082 4.640 0.000 0.000 0.248 101 D C 1.518 177.859 176.300 0.068 0.000 1.086 101 D CA 0.052 54.106 54.000 0.090 0.000 0.948 101 D CB 0.747 41.611 40.800 0.108 0.000 1.162 101 D HN -0.008 nan 8.370 nan 0.000 0.446 102 G N 1.345 110.175 108.800 0.051 0.000 2.485 102 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 102 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 102 G C 1.099 176.027 174.900 0.047 0.000 1.115 102 G CA 0.427 45.553 45.100 0.043 0.000 0.751 102 G HN 0.589 nan 8.290 nan 0.000 0.567 103 N N 1.368 120.087 118.700 0.031 0.000 2.515 103 N HA 0.033 4.774 4.740 0.000 0.000 0.185 103 N C 1.864 177.403 175.510 0.048 0.000 1.109 103 N CA 0.841 53.906 53.050 0.026 0.000 0.903 103 N CB 0.040 38.514 38.487 -0.021 0.000 0.969 103 N HN 0.430 nan 8.380 nan 0.000 0.450 104 G N 2.100 110.944 108.800 0.073 0.000 2.614 104 G HA2 -0.372 3.588 3.960 0.000 0.000 0.303 104 G HA3 -0.372 3.588 3.960 0.000 0.000 0.303 104 G C 0.820 175.679 174.900 -0.069 0.000 1.270 104 G CA 0.586 45.764 45.100 0.130 0.000 0.988 104 G HN 0.270 nan 8.290 nan 0.000 0.551 105 M N 1.594 120.979 119.600 -0.358 0.000 2.619 105 M HA 0.035 4.516 4.480 0.000 0.000 0.251 105 M C 1.969 178.066 176.300 -0.339 0.000 1.106 105 M CA 0.518 55.385 55.300 -0.722 0.000 1.086 105 M CB -0.327 30.943 32.600 -2.216 0.000 1.465 105 M HN 0.461 nan 8.290 nan 0.000 0.506 106 N N 0.992 119.687 118.700 -0.010 0.000 2.585 106 N HA -0.078 4.662 4.740 0.000 0.000 0.188 106 N C 1.499 177.051 175.510 0.071 0.000 1.102 106 N CA 0.954 54.145 53.050 0.235 0.000 0.920 106 N CB 0.028 38.633 38.487 0.198 0.000 0.963 106 N HN 0.354 nan 8.380 nan 0.000 0.447 107 A N -0.027 122.712 122.820 -0.135 0.000 2.066 107 A HA -0.071 4.249 4.320 0.000 0.000 0.218 107 A C 0.660 178.037 177.584 -0.346 0.000 1.157 107 A CA 0.294 52.130 52.037 -0.335 0.000 0.670 107 A CB -0.132 18.467 19.000 -0.667 0.000 0.804 107 A HN 0.276 nan 8.150 nan 0.000 0.453 108 W N 0.707 121.985 121.300 -0.037 0.000 2.316 108 W HA 0.360 5.020 4.660 0.000 0.000 0.339 108 W C 0.670 177.269 176.519 0.133 0.000 1.002 108 W CA -0.912 56.447 57.345 0.024 0.000 1.465 108 W CB 0.684 30.117 29.460 -0.045 0.000 1.300 108 W HN 0.007 nan 8.180 nan 0.000 0.378 109 V N 3.634 123.682 119.914 0.223 0.000 2.282 109 V HA -0.370 3.750 4.120 0.000 0.000 0.249 109 V C 2.335 178.513 176.094 0.139 0.000 1.057 109 V CA 2.802 65.193 62.300 0.153 0.000 1.032 109 V CB -1.009 30.869 31.823 0.091 0.000 0.645 109 V HN 0.642 nan 8.190 nan 0.000 0.447 110 A N -1.154 121.769 122.820 0.171 0.000 1.933 110 A HA -0.280 4.040 4.320 0.000 0.000 0.218 110 A C 1.950 179.577 177.584 0.071 0.000 1.175 110 A CA 1.903 54.004 52.037 0.107 0.000 0.628 110 A CB -0.897 18.200 19.000 0.162 0.000 0.814 110 A HN 0.769 nan 8.150 nan 0.000 0.444 111 W N 0.585 121.888 121.300 0.005 0.000 2.358 111 W HA -0.137 4.523 4.660 0.000 0.000 0.303 111 W C 2.348 178.819 176.519 -0.079 0.000 1.208 111 W CA 1.819 59.124 57.345 -0.068 0.000 1.274 111 W CB -0.150 29.257 29.460 -0.088 0.000 1.138 111 W HN 0.183 nan 8.180 nan 0.000 0.515 112 R N 0.279 120.785 120.500 0.010 0.000 2.080 112 R HA -0.189 4.151 4.340 0.000 0.000 0.236 112 R C 1.895 178.002 176.300 -0.323 0.000 1.137 112 R CA 2.197 58.168 56.100 -0.215 0.000 0.943 112 R CB -1.035 29.297 30.300 0.054 0.000 0.846 112 R HN 0.419 nan 8.270 nan 0.000 0.431 113 N N -0.408 118.168 118.700 -0.207 0.000 2.244 113 N HA -0.099 4.641 4.740 0.000 0.000 0.183 113 N C 1.355 176.666 175.510 -0.332 0.000 1.016 113 N CA 0.725 53.642 53.050 -0.221 0.000 0.866 113 N CB 0.148 38.545 38.487 -0.150 0.000 0.980 113 N HN 0.101 nan 8.380 nan 0.000 0.430 114 R N -0.839 119.383 120.500 -0.462 0.000 2.394 114 R HA 0.291 4.631 4.340 0.000 0.000 0.220 114 R C 0.948 176.918 176.300 -0.551 0.000 0.887 114 R CA 0.251 55.956 56.100 -0.658 0.000 1.034 114 R CB -0.053 29.429 30.300 -1.364 0.000 1.179 114 R HN 0.280 nan 8.270 nan 0.000 0.561 115 c N 0.638 118.886 118.600 -0.588 0.000 2.478 115 c HA 0.248 4.818 4.570 0.000 0.000 0.397 115 c C 1.193 174.893 174.090 -0.649 0.000 1.360 115 c CA -0.531 55.479 56.329 -0.531 0.000 2.191 115 c CB 0.300 42.493 42.510 -0.528 0.000 2.654 115 c HN 0.261 nan 8.230 nan 0.000 0.548 116 K N 1.404 121.106 120.400 -1.164 0.000 2.453 116 K HA 0.309 4.630 4.320 0.000 0.000 0.280 116 K C 1.077 177.443 176.600 -0.391 0.000 1.045 116 K CA 1.256 57.000 56.287 -0.905 0.000 1.059 116 K CB -0.272 31.545 32.500 -1.139 0.000 0.901 116 K HN 0.680 nan 8.250 nan 0.000 0.475 117 G N 2.479 111.162 108.800 -0.195 0.000 2.159 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 117 G C 0.237 175.090 174.900 -0.078 0.000 0.977 117 G CA 0.418 45.456 45.100 -0.105 0.000 0.652 117 G HN 0.676 nan 8.290 nan 0.000 0.531 118 T N -0.179 114.328 114.554 -0.079 0.000 2.948 118 T HA 0.485 4.836 4.350 0.000 0.000 0.285 118 T C -0.284 174.445 174.700 0.047 0.000 1.019 118 T CA 0.168 62.257 62.100 -0.019 0.000 1.013 118 T CB 1.374 70.229 68.868 -0.021 0.000 1.117 118 T HN 0.163 nan 8.240 nan 0.000 0.533 119 D N 2.028 122.471 120.400 0.072 0.000 2.508 119 D HA 0.093 4.733 4.640 0.000 0.000 0.224 119 D C 1.618 178.021 176.300 0.171 0.000 1.171 119 D CA -0.398 53.655 54.000 0.088 0.000 1.006 119 D CB -0.284 40.545 40.800 0.048 0.000 1.073 119 D HN 0.302 nan 8.370 nan 0.000 0.513 120 V N 1.467 121.509 119.914 0.212 0.000 2.594 120 V HA -0.223 3.897 4.120 0.000 0.000 0.253 120 V C 2.081 178.379 176.094 0.341 0.000 1.069 120 V CA 1.263 63.767 62.300 0.340 0.000 1.082 120 V CB -0.870 31.105 31.823 0.253 0.000 0.680 120 V HN 0.312 nan 8.190 nan 0.000 0.469 121 Q N 1.042 120.967 119.800 0.208 0.000 2.291 121 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 121 Q C 2.197 178.280 176.000 0.139 0.000 0.976 121 Q CA 1.615 57.520 55.803 0.169 0.000 0.875 121 Q CB -0.766 28.039 28.738 0.112 0.000 0.927 121 Q HN 0.771 nan 8.270 nan 0.000 0.450 122 A N -0.880 121.993 122.820 0.089 0.000 2.024 122 A HA -0.184 4.136 4.320 0.000 0.000 0.220 122 A C 1.414 178.940 177.584 -0.096 0.000 1.164 122 A CA 1.274 53.279 52.037 -0.052 0.000 0.643 122 A CB -1.030 17.872 19.000 -0.162 0.000 0.806 122 A HN 0.640 nan 8.150 nan 0.000 0.451 123 W N -0.068 121.280 121.300 0.081 0.000 2.825 123 W HA 0.106 4.766 4.660 0.000 0.000 0.243 123 W C 1.610 178.172 176.519 0.072 0.000 1.293 123 W CA 0.884 58.285 57.345 0.094 0.000 1.403 123 W CB -0.135 29.400 29.460 0.126 0.000 1.134 123 W HN 0.548 nan 8.180 nan 0.000 0.666 124 I N -2.923 117.777 120.570 0.217 0.000 4.240 124 I HA 0.341 4.511 4.170 0.000 0.000 0.331 124 I C 1.016 177.181 176.117 0.080 0.000 1.381 124 I CA -0.558 60.828 61.300 0.144 0.000 1.136 124 I CB -0.225 37.858 38.000 0.139 0.000 1.137 124 I HN -0.336 nan 8.210 nan 0.000 0.411 125 R N 2.242 122.774 120.500 0.053 0.000 2.543 125 R HA 0.391 4.731 4.340 0.000 0.000 0.277 125 R C 1.006 177.309 176.300 0.005 0.000 1.074 125 R CA 1.107 57.219 56.100 0.020 0.000 1.076 125 R CB 0.591 30.889 30.300 -0.003 0.000 0.993 125 R HN 0.502 nan 8.270 nan 0.000 0.459 126 G N 2.402 111.204 108.800 0.005 0.000 2.160 126 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 126 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 126 G C -0.447 174.458 174.900 0.008 0.000 1.022 126 G CA 0.049 45.149 45.100 -0.000 0.000 0.741 126 G HN 0.623 nan 8.290 nan 0.000 0.508 127 c N 0.226 118.835 118.600 0.016 0.000 2.563 127 c HA 0.727 5.297 4.570 0.000 0.000 0.314 127 c C 0.431 174.531 174.090 0.018 0.000 1.199 127 c CA -1.459 54.882 56.329 0.019 0.000 1.564 127 c CB 1.678 44.206 42.510 0.029 0.000 2.173 127 c HN 0.461 nan 8.230 nan 0.000 0.485 128 R N 2.904 123.413 120.500 0.014 0.000 2.248 128 R HA 0.471 4.811 4.340 0.000 0.000 0.337 128 R C -0.392 175.918 176.300 0.016 0.000 1.085 128 R CA 0.140 56.248 56.100 0.013 0.000 0.934 128 R CB -0.079 30.227 30.300 0.010 0.000 1.034 128 R HN 0.661 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.019 0.000 0.813 129 L CB 0.000 42.075 42.059 0.026 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502