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 3d12_1_B DATA FIRST_RESID 29 DATA SEQUENCE SLEPVYWNSA NKRFQAEGGY VLYPQIGDRL DLLcPRARPP GPHSSPSYEF DATA SEQUENCE YKLYLVEGAQ GRRcEAPPAP NLLLTcDRPD LDLRFTIKFQ EYSPNLWGHE DATA SEQUENCE FRSHHDYYII ATSDGTREGL ESLQGGVcLT RGMKVLLRVG Q 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.602 174.600 0.003 0.000 1.055 29 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 29 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 30 L N 2.338 123.562 121.223 0.001 0.000 2.307 30 L HA 0.562 4.902 4.340 0.000 0.000 0.282 30 L C 0.048 176.930 176.870 0.019 0.000 1.051 30 L CA -0.515 54.331 54.840 0.010 0.000 0.804 30 L CB 1.219 43.282 42.059 0.005 0.000 1.197 30 L HN 0.584 nan 8.230 nan 0.000 0.431 31 E N 3.005 123.225 120.200 0.033 0.000 2.248 31 E HA 0.370 4.720 4.350 0.000 0.000 0.272 31 E C -2.276 174.336 176.600 0.021 0.000 1.008 31 E CA -1.834 54.588 56.400 0.037 0.000 0.856 31 E CB 1.132 30.868 29.700 0.060 0.000 1.120 31 E HN 0.306 nan 8.360 nan 0.000 0.397 32 P HA 0.006 nan 4.420 nan 0.000 0.265 32 P C -0.691 176.553 177.300 -0.093 0.000 1.193 32 P CA 0.001 63.022 63.100 -0.130 0.000 0.765 32 P CB 0.408 31.931 31.700 -0.294 0.000 0.823 33 V N 5.164 125.029 119.914 -0.080 0.000 2.348 33 V HA 0.139 4.259 4.120 0.000 0.000 0.270 33 V C -0.220 175.889 176.094 0.025 0.000 1.037 33 V CA -0.345 61.971 62.300 0.027 0.000 0.872 33 V CB -0.713 31.123 31.823 0.021 0.000 1.002 33 V HN 0.407 nan 8.190 nan 0.000 0.464 34 Y N 3.371 123.730 120.300 0.099 0.000 2.336 34 Y HA 0.190 4.740 4.550 0.000 0.000 0.335 34 Y C 0.421 176.461 175.900 0.233 0.000 1.046 34 Y CA -0.102 58.078 58.100 0.135 0.000 1.198 34 Y CB 0.931 39.420 38.460 0.048 0.000 1.182 34 Y HN 0.658 nan 8.280 nan 0.000 0.502 35 W N 7.842 129.280 121.300 0.230 0.000 1.928 35 W HA 0.180 4.840 4.660 0.000 0.000 0.341 35 W C -1.074 175.500 176.519 0.093 0.000 0.789 35 W CA -0.412 57.020 57.345 0.146 0.000 1.680 35 W CB 0.023 29.473 29.460 -0.017 0.000 1.882 35 W HN 0.800 nan 8.180 nan 0.000 0.315 36 N N -1.419 117.388 118.700 0.177 0.000 2.972 36 N HA 0.177 4.917 4.740 0.000 0.000 0.262 36 N C 0.518 176.094 175.510 0.110 0.000 1.478 36 N CA -0.188 52.978 53.050 0.194 0.000 0.841 36 N CB 0.479 39.095 38.487 0.214 0.000 1.512 36 N HN -0.135 nan 8.380 nan 0.000 0.548 37 S N -1.446 114.329 115.700 0.125 0.000 2.402 37 S HA -0.079 4.391 4.470 0.000 0.000 0.229 37 S C 1.761 176.421 174.600 0.101 0.000 1.021 37 S CA 0.780 59.032 58.200 0.088 0.000 0.974 37 S CB -0.972 62.281 63.200 0.087 0.000 0.800 37 S HN 0.811 nan 8.310 nan 0.000 0.484 38 A N 2.435 125.316 122.820 0.102 0.000 2.125 38 A HA -0.120 4.200 4.320 0.000 0.000 0.219 38 A C 2.115 179.742 177.584 0.071 0.000 1.156 38 A CA 1.439 53.520 52.037 0.075 0.000 0.671 38 A CB -0.933 18.107 19.000 0.066 0.000 0.794 38 A HN 0.591 nan 8.150 nan 0.000 0.459 39 N N -0.048 118.724 118.700 0.120 0.000 2.028 39 N HA -0.229 4.511 4.740 0.000 0.000 0.194 39 N C 1.177 176.687 175.510 -0.000 0.000 1.050 39 N CA 2.025 55.122 53.050 0.078 0.000 0.848 39 N CB -0.241 38.318 38.487 0.119 0.000 1.038 39 N HN 0.564 nan 8.380 nan 0.000 0.423 40 K N -1.750 118.686 120.400 0.061 0.000 3.612 40 K HA -0.215 4.105 4.320 0.000 0.000 0.274 40 K C 1.230 177.762 176.600 -0.114 0.000 1.123 40 K CA 1.071 57.361 56.287 0.005 0.000 1.059 40 K CB -1.009 31.481 32.500 -0.018 0.000 1.330 40 K HN 0.058 nan 8.250 nan 0.000 0.477 41 R N 0.491 120.806 120.500 -0.309 0.000 2.241 41 R HA -0.003 4.337 4.340 0.000 0.000 0.224 41 R C 1.565 177.502 176.300 -0.605 0.000 1.101 41 R CA 1.718 57.442 56.100 -0.627 0.000 0.995 41 R CB -0.484 29.151 30.300 -1.107 0.000 0.870 41 R HN 0.416 nan 8.270 nan 0.000 0.463 42 F N 0.569 120.410 119.950 -0.181 0.000 2.128 42 F HA -0.091 4.436 4.527 0.000 0.000 0.295 42 F C 1.969 177.741 175.800 -0.047 0.000 1.100 42 F CA 0.844 58.819 58.000 -0.042 0.000 1.260 42 F CB -0.126 38.833 39.000 -0.068 0.000 1.009 42 F HN -0.001 nan 8.300 nan 0.000 0.476 43 Q N 0.738 120.615 119.800 0.129 0.000 2.408 43 Q HA 0.175 4.515 4.340 0.000 0.000 0.214 43 Q C 0.278 176.288 176.000 0.016 0.000 0.957 43 Q CA -0.200 55.641 55.803 0.063 0.000 0.965 43 Q CB -0.197 28.567 28.738 0.043 0.000 0.991 43 Q HN 0.291 nan 8.270 nan 0.000 0.505 44 A N 0.560 123.372 122.820 -0.012 0.000 2.257 44 A HA 0.162 4.482 4.320 0.000 0.000 0.289 44 A C 0.954 178.536 177.584 -0.003 0.000 1.095 44 A CA -0.670 51.343 52.037 -0.040 0.000 0.836 44 A CB 0.699 19.631 19.000 -0.114 0.000 1.111 44 A HN 0.094 nan 8.150 nan 0.000 0.497 45 E N 1.036 121.232 120.200 -0.006 0.000 2.002 45 E HA -0.223 4.127 4.350 0.000 0.000 0.213 45 E C 2.039 178.657 176.600 0.030 0.000 1.024 45 E CA 1.899 58.306 56.400 0.011 0.000 0.876 45 E CB -1.063 28.640 29.700 0.006 0.000 0.799 45 E HN 0.843 nan 8.360 nan 0.000 0.497 46 G N -0.130 108.689 108.800 0.033 0.000 2.442 46 G HA2 -0.061 3.899 3.960 0.000 0.000 0.219 46 G HA3 -0.061 3.899 3.960 0.000 0.000 0.219 46 G C 0.945 175.891 174.900 0.076 0.000 1.141 46 G CA 1.306 46.438 45.100 0.054 0.000 0.763 46 G HN 0.593 nan 8.290 nan 0.000 0.554 47 G N -1.973 106.873 108.800 0.076 0.000 2.338 47 G HA2 -0.066 3.894 3.960 0.000 0.000 0.115 47 G HA3 -0.066 3.894 3.960 0.000 0.000 0.115 47 G C 0.059 175.084 174.900 0.209 0.000 1.053 47 G CA -0.074 45.104 45.100 0.131 0.000 0.733 47 G HN 1.121 nan 8.290 nan 0.000 0.482 48 Y N -2.039 118.247 120.300 -0.022 0.000 2.903 48 Y HA -0.200 4.350 4.550 0.000 0.000 0.119 48 Y C -0.036 175.816 175.900 -0.080 0.000 1.882 48 Y CA 0.235 58.283 58.100 -0.085 0.000 1.019 48 Y CB -0.715 37.658 38.460 -0.144 0.000 1.646 48 Y HN 0.505 nan 8.280 nan 0.000 0.329 49 V N 6.780 126.761 119.914 0.112 0.000 2.409 49 V HA 0.456 4.576 4.120 0.000 0.000 0.291 49 V C 0.092 176.045 176.094 -0.235 0.000 1.020 49 V CA -0.665 61.552 62.300 -0.139 0.000 0.848 49 V CB 1.686 33.370 31.823 -0.232 0.000 0.990 49 V HN 0.353 nan 8.190 nan 0.000 0.430 50 L N 5.041 126.074 121.223 -0.317 0.000 2.325 50 L HA 0.565 4.905 4.340 0.000 0.000 0.278 50 L C -1.132 175.438 176.870 -0.501 0.000 1.023 50 L CA -0.616 54.062 54.840 -0.271 0.000 0.811 50 L CB 1.338 43.316 42.059 -0.136 0.000 1.249 50 L HN 0.554 nan 8.230 nan 0.000 0.431 51 Y N 2.055 122.287 120.300 -0.114 0.000 2.919 51 Y HA 0.346 4.896 4.550 0.000 0.000 0.341 51 Y C -2.180 173.576 175.900 -0.241 0.000 1.045 51 Y CA -2.437 55.566 58.100 -0.161 0.000 1.218 51 Y CB 0.227 38.618 38.460 -0.116 0.000 1.137 51 Y HN 0.380 nan 8.280 nan 0.000 0.577 52 P HA 0.123 nan 4.420 nan 0.000 0.275 52 P C -0.404 176.632 177.300 -0.440 0.000 1.228 52 P CA -0.397 62.390 63.100 -0.521 0.000 0.786 52 P CB 0.924 31.864 31.700 -1.266 0.000 0.927 53 Q N 1.369 120.983 119.800 -0.311 0.000 2.230 53 Q HA 0.347 4.687 4.340 0.000 0.000 0.248 53 Q C 0.328 176.212 176.000 -0.194 0.000 0.915 53 Q CA -0.742 54.941 55.803 -0.201 0.000 0.900 53 Q CB 1.098 29.768 28.738 -0.112 0.000 1.229 53 Q HN 0.488 nan 8.270 nan 0.000 0.439 54 I N 1.381 121.878 120.570 -0.122 0.000 2.752 54 I HA -0.054 4.116 4.170 0.000 0.000 0.286 54 I C 1.152 177.259 176.117 -0.017 0.000 1.180 54 I CA 1.377 62.649 61.300 -0.047 0.000 1.404 54 I CB -0.123 37.860 38.000 -0.028 0.000 1.389 54 I HN 0.982 nan 8.210 nan 0.000 0.549 55 G N 4.092 112.911 108.800 0.032 0.000 2.211 55 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 55 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 55 G C -0.094 174.835 174.900 0.048 0.000 0.997 55 G CA -0.611 44.503 45.100 0.025 0.000 0.652 55 G HN 0.535 nan 8.290 nan 0.000 0.500 56 D N 0.809 121.255 120.400 0.078 0.000 2.304 56 D HA 0.599 5.239 4.640 0.000 0.000 0.247 56 D C 0.980 177.422 176.300 0.236 0.000 1.089 56 D CA 0.013 54.069 54.000 0.093 0.000 0.910 56 D CB 0.719 41.497 40.800 -0.037 0.000 1.199 56 D HN 0.341 nan 8.370 nan 0.000 0.426 57 R N 0.985 121.554 120.500 0.116 0.000 2.596 57 R HA 0.745 5.085 4.340 0.000 0.000 0.267 57 R C -0.619 175.740 176.300 0.098 0.000 1.026 57 R CA -0.892 55.247 56.100 0.065 0.000 1.087 57 R CB 1.342 31.633 30.300 -0.014 0.000 1.132 57 R HN 0.344 nan 8.270 nan 0.000 0.531 58 L N 0.923 122.155 121.223 0.014 0.000 2.513 58 L HA 0.389 4.729 4.340 0.000 0.000 0.261 58 L C -1.761 175.060 176.870 -0.083 0.000 0.945 58 L CA -0.647 54.210 54.840 0.027 0.000 0.848 58 L CB 2.482 44.633 42.059 0.153 0.000 1.334 58 L HN 0.647 nan 8.230 nan 0.000 0.407 59 D N 5.540 125.903 120.400 -0.061 0.000 2.498 59 D HA 0.521 5.161 4.640 0.000 0.000 0.247 59 D C -0.895 175.381 176.300 -0.040 0.000 1.070 59 D CA -0.268 53.679 54.000 -0.088 0.000 0.842 59 D CB 2.896 43.630 40.800 -0.111 0.000 1.361 59 D HN 0.314 nan 8.370 nan 0.000 0.484 60 L N 2.055 123.292 121.223 0.023 0.000 2.325 60 L HA 0.508 4.848 4.340 0.000 0.000 0.281 60 L C -0.500 176.390 176.870 0.033 0.000 1.004 60 L CA -0.750 54.136 54.840 0.077 0.000 0.823 60 L CB 1.281 43.431 42.059 0.151 0.000 1.236 60 L HN 0.113 nan 8.230 nan 0.000 0.415 61 L N 2.494 123.702 121.223 -0.026 0.000 2.346 61 L HA 0.541 4.881 4.340 0.000 0.000 0.276 61 L C -0.705 176.241 176.870 0.126 0.000 1.006 61 L CA -0.479 54.340 54.840 -0.036 0.000 0.817 61 L CB 2.406 44.293 42.059 -0.288 0.000 1.272 61 L HN 0.606 nan 8.230 nan 0.000 0.421 62 c N 2.898 121.588 118.600 0.149 0.000 2.621 62 c HA 0.350 4.920 4.570 0.000 0.000 0.272 62 c C -2.280 171.958 174.090 0.246 0.000 1.119 62 c CA -1.491 54.962 56.329 0.207 0.000 1.593 62 c CB 0.089 42.699 42.510 0.167 0.000 1.749 62 c HN 0.463 nan 8.230 nan 0.000 0.420 63 P HA 0.127 nan 4.420 nan 0.000 0.267 63 P C 1.112 178.572 177.300 0.267 0.000 1.209 63 P CA 0.274 63.539 63.100 0.275 0.000 0.763 63 P CB 0.476 32.380 31.700 0.340 0.000 0.816 64 R N 4.606 125.222 120.500 0.194 0.000 2.310 64 R HA -0.370 3.970 4.340 0.000 0.000 0.200 64 R C 1.073 177.479 176.300 0.177 0.000 1.076 64 R CA 2.788 58.967 56.100 0.131 0.000 0.499 64 R CB -1.933 28.421 30.300 0.089 0.000 0.797 64 R HN 0.677 nan 8.270 nan 0.000 0.279 65 A N -0.335 122.594 122.820 0.181 0.000 2.783 65 A HA -0.275 4.045 4.320 0.000 0.000 0.292 65 A C 1.126 178.785 177.584 0.125 0.000 1.495 65 A CA 2.088 54.239 52.037 0.189 0.000 0.787 65 A CB -0.811 18.367 19.000 0.297 0.000 1.017 65 A HN 0.539 nan 8.150 nan 0.000 0.516 66 R N -0.669 119.866 120.500 0.057 0.000 3.199 66 R HA 0.266 4.606 4.340 0.000 0.000 0.158 66 R C -2.319 173.996 176.300 0.026 0.000 1.302 66 R CA 0.602 56.712 56.100 0.018 0.000 1.139 66 R CB -0.243 30.033 30.300 -0.039 0.000 1.304 66 R HN 0.321 nan 8.270 nan 0.000 0.483 67 P HA 0.279 nan 4.420 nan 0.000 0.268 67 P C -2.573 174.750 177.300 0.039 0.000 1.541 67 P CA -1.108 62.008 63.100 0.027 0.000 1.093 67 P CB 0.592 32.305 31.700 0.021 0.000 1.551 68 P HA 0.114 nan 4.420 nan 0.000 0.267 68 P C 0.787 178.109 177.300 0.038 0.000 1.328 68 P CA 0.394 63.524 63.100 0.050 0.000 0.990 68 P CB 0.462 32.190 31.700 0.045 0.000 1.168 69 G N 4.585 113.413 108.800 0.047 0.000 2.531 69 G HA2 0.487 4.447 3.960 0.000 0.000 0.281 69 G HA3 0.487 4.447 3.960 0.000 0.000 0.281 69 G C -2.489 172.415 174.900 0.008 0.000 1.382 69 G CA -1.348 43.771 45.100 0.032 0.000 1.045 69 G HN 0.219 nan 8.290 nan 0.000 0.533 70 P HA 0.212 nan 4.420 nan 0.000 0.272 70 P C -0.001 177.234 177.300 -0.107 0.000 1.240 70 P CA 0.026 63.037 63.100 -0.149 0.000 0.791 70 P CB 0.403 31.957 31.700 -0.244 0.000 0.978 71 H N -3.031 115.948 119.070 -0.150 0.000 4.392 71 H HA -0.151 4.405 4.556 0.000 0.000 0.131 71 H C 0.472 175.741 175.328 -0.098 0.000 0.736 71 H CA 1.444 57.319 56.048 -0.287 0.000 1.251 71 H CB -2.055 27.317 29.762 -0.650 0.000 0.781 71 H HN 0.593 nan 8.280 nan 0.000 0.503 72 S N 1.266 117.023 115.700 0.095 0.000 2.632 72 S HA 0.538 5.008 4.470 0.000 0.000 0.267 72 S C 0.911 175.566 174.600 0.091 0.000 1.276 72 S CA -0.079 58.197 58.200 0.126 0.000 0.998 72 S CB 2.731 66.012 63.200 0.136 0.000 0.953 72 S HN 0.527 nan 8.310 nan 0.000 0.547 73 S N -0.031 115.734 115.700 0.109 0.000 2.718 73 S HA 0.573 5.043 4.470 0.000 0.000 0.300 73 S C -2.017 172.633 174.600 0.083 0.000 1.117 73 S CA -1.383 56.871 58.200 0.090 0.000 1.002 73 S CB 0.310 63.572 63.200 0.103 0.000 1.092 73 S HN 0.473 nan 8.310 nan 0.000 0.542 74 P HA -0.140 nan 4.420 nan 0.000 0.221 74 P C 0.523 177.871 177.300 0.080 0.000 1.160 74 P CA 2.048 65.186 63.100 0.063 0.000 0.933 74 P CB -0.194 31.540 31.700 0.057 0.000 0.793 75 S N -4.502 111.256 115.700 0.096 0.000 2.618 75 S HA 0.398 4.868 4.470 0.000 0.000 0.277 75 S C -1.075 173.621 174.600 0.161 0.000 1.138 75 S CA -1.031 57.248 58.200 0.131 0.000 0.844 75 S CB 0.639 63.914 63.200 0.125 0.000 1.127 75 S HN -0.017 nan 8.310 nan 0.000 0.474 76 Y N 1.530 121.867 120.300 0.062 0.000 2.632 76 Y HA 0.214 4.764 4.550 0.000 0.000 0.329 76 Y C 0.222 176.136 175.900 0.023 0.000 1.174 76 Y CA 0.579 58.677 58.100 -0.004 0.000 1.469 76 Y CB 0.272 38.661 38.460 -0.118 0.000 1.242 76 Y HN 0.723 nan 8.280 nan 0.000 0.540 77 E N 6.555 126.480 120.200 -0.459 0.000 2.102 77 E HA 0.186 4.536 4.350 0.000 0.000 0.263 77 E C -1.343 174.778 176.600 -0.798 0.000 0.894 77 E CA -0.565 55.584 56.400 -0.418 0.000 0.746 77 E CB 0.487 30.036 29.700 -0.251 0.000 1.129 77 E HN 0.401 nan 8.360 nan 0.000 0.416 78 F N 3.014 122.622 119.950 -0.570 0.000 2.519 78 F HA 0.142 4.669 4.527 0.000 0.000 0.375 78 F C -0.085 175.420 175.800 -0.492 0.000 1.084 78 F CA 0.202 57.983 58.000 -0.364 0.000 1.147 78 F CB -0.176 38.758 39.000 -0.110 0.000 1.088 78 F HN 0.385 nan 8.300 nan 0.000 0.555 79 Y N 1.494 121.807 120.300 0.022 0.000 2.570 79 Y HA 0.550 5.100 4.550 0.000 0.000 0.345 79 Y C -0.119 175.696 175.900 -0.142 0.000 1.014 79 Y CA -1.355 56.722 58.100 -0.038 0.000 1.063 79 Y CB 2.140 40.555 38.460 -0.075 0.000 1.272 79 Y HN 0.250 nan 8.280 nan 0.000 0.477 80 K N 2.996 123.376 120.400 -0.033 0.000 2.463 80 K HA 0.539 4.859 4.320 0.000 0.000 0.255 80 K C -1.633 174.570 176.600 -0.662 0.000 0.942 80 K CA -0.552 55.517 56.287 -0.362 0.000 0.814 80 K CB 1.592 33.875 32.500 -0.363 0.000 1.122 80 K HN 0.508 nan 8.250 nan 0.000 0.425 81 L N 4.069 124.810 121.223 -0.804 0.000 2.282 81 L HA 0.487 4.827 4.340 0.000 0.000 0.288 81 L C -0.815 175.575 176.870 -0.799 0.000 1.033 81 L CA -0.973 53.369 54.840 -0.829 0.000 0.807 81 L CB 0.200 41.691 42.059 -0.947 0.000 1.209 81 L HN 0.486 nan 8.230 nan 0.000 0.423 82 Y N 2.461 122.612 120.300 -0.248 0.000 2.468 82 Y HA 0.513 5.063 4.550 0.000 0.000 0.342 82 Y C -0.214 175.611 175.900 -0.125 0.000 1.021 82 Y CA -0.999 56.989 58.100 -0.186 0.000 1.079 82 Y CB 2.057 40.438 38.460 -0.132 0.000 1.226 82 Y HN 0.365 nan 8.280 nan 0.000 0.460 83 L N 3.060 124.297 121.223 0.024 0.000 2.276 83 L HA 0.717 5.057 4.340 0.000 0.000 0.286 83 L C -1.059 175.859 176.870 0.081 0.000 1.061 83 L CA -0.303 54.563 54.840 0.044 0.000 0.807 83 L CB 0.719 42.743 42.059 -0.058 0.000 1.177 83 L HN 0.516 nan 8.230 nan 0.000 0.429 84 V N 4.652 124.682 119.914 0.193 0.000 2.876 84 V HA 0.342 4.462 4.120 0.000 0.000 0.312 84 V C 0.786 177.026 176.094 0.244 0.000 1.085 84 V CA -0.696 61.708 62.300 0.174 0.000 0.945 84 V CB 2.063 33.965 31.823 0.132 0.000 1.017 84 V HN 0.744 nan 8.190 nan 0.000 0.428 85 E N 2.084 122.362 120.200 0.131 0.000 2.501 85 E HA -0.085 4.265 4.350 0.000 0.000 0.203 85 E C 1.648 178.228 176.600 -0.033 0.000 1.072 85 E CA 1.081 57.497 56.400 0.026 0.000 0.885 85 E CB -0.147 29.560 29.700 0.013 0.000 0.813 85 E HN 1.111 nan 8.360 nan 0.000 0.556 86 G N 0.609 109.512 108.800 0.172 0.000 2.900 86 G HA2 -0.466 3.494 3.960 0.000 0.000 0.223 86 G HA3 -0.466 3.494 3.960 0.000 0.000 0.223 86 G C 1.435 176.432 174.900 0.161 0.000 1.293 86 G CA 0.989 46.308 45.100 0.365 0.000 0.792 86 G HN 0.526 nan 8.290 nan 0.000 0.527 87 A N 0.420 123.256 122.820 0.027 0.000 1.865 87 A HA 0.008 4.328 4.320 0.000 0.000 0.217 87 A C 2.264 179.816 177.584 -0.052 0.000 1.191 87 A CA 2.509 54.535 52.037 -0.018 0.000 0.623 87 A CB -0.627 18.356 19.000 -0.029 0.000 0.826 87 A HN 0.770 nan 8.150 nan 0.000 0.444 88 Q N -0.519 119.255 119.800 -0.043 0.000 2.224 88 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 88 Q C 2.087 178.013 176.000 -0.124 0.000 0.970 88 Q CA 0.975 56.737 55.803 -0.067 0.000 0.865 88 Q CB -0.480 28.230 28.738 -0.046 0.000 0.922 88 Q HN 0.636 nan 8.270 nan 0.000 0.445 89 G N 1.429 110.138 108.800 -0.153 0.000 2.440 89 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 89 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 89 G C 1.393 175.857 174.900 -0.728 0.000 1.154 89 G CA 0.678 45.513 45.100 -0.442 0.000 0.767 89 G HN 0.181 nan 8.290 nan 0.000 0.552 90 R N -0.066 120.067 120.500 -0.612 0.000 2.070 90 R HA 0.027 4.367 4.340 0.000 0.000 0.233 90 R C 2.621 178.790 176.300 -0.220 0.000 1.137 90 R CA 1.137 57.005 56.100 -0.386 0.000 0.945 90 R CB -0.289 29.904 30.300 -0.178 0.000 0.845 90 R HN 0.203 nan 8.270 nan 0.000 0.430 91 R N -0.027 120.377 120.500 -0.160 0.000 2.357 91 R HA -0.004 4.336 4.340 0.000 0.000 0.202 91 R C 0.226 176.467 176.300 -0.097 0.000 1.047 91 R CA 0.320 56.358 56.100 -0.103 0.000 1.034 91 R CB -0.497 29.756 30.300 -0.078 0.000 0.875 91 R HN 0.297 nan 8.270 nan 0.000 0.473 92 c N 1.883 120.405 118.600 -0.129 0.000 3.896 92 c HA -0.140 4.430 4.570 0.000 0.000 0.300 92 c C 0.133 174.184 174.090 -0.064 0.000 1.322 92 c CA 0.806 57.082 56.329 -0.088 0.000 2.130 92 c CB -1.904 40.572 42.510 -0.056 0.000 1.363 92 c HN 0.558 nan 8.230 nan 0.000 0.642 93 E N 0.069 120.222 120.200 -0.078 0.000 2.334 93 E HA 0.540 4.890 4.350 0.000 0.000 0.280 93 E C -0.173 176.361 176.600 -0.110 0.000 0.899 93 E CA 0.019 56.368 56.400 -0.084 0.000 0.813 93 E CB 1.463 31.117 29.700 -0.076 0.000 1.318 93 E HN 0.648 nan 8.360 nan 0.000 0.399 94 A N 5.166 127.885 122.820 -0.169 0.000 2.425 94 A HA 0.489 4.809 4.320 0.000 0.000 0.249 94 A C -2.326 175.126 177.584 -0.219 0.000 1.084 94 A CA -0.856 51.020 52.037 -0.270 0.000 0.781 94 A CB 0.020 18.662 19.000 -0.597 0.000 1.019 94 A HN 0.414 nan 8.150 nan 0.000 0.490 95 P HA 0.402 nan 4.420 nan 0.000 0.277 95 P C -2.645 174.555 177.300 -0.166 0.000 1.271 95 P CA -1.429 61.587 63.100 -0.141 0.000 0.795 95 P CB -0.372 31.265 31.700 -0.104 0.000 1.101 96 P HA 0.186 nan 4.420 nan 0.000 0.274 96 P C -0.547 176.673 177.300 -0.132 0.000 1.231 96 P CA 0.115 63.143 63.100 -0.120 0.000 0.790 96 P CB -0.075 31.575 31.700 -0.083 0.000 0.951 97 A N 1.189 123.929 122.820 -0.133 0.000 2.312 97 A HA -0.139 4.181 4.320 0.000 0.000 0.286 97 A C -1.744 175.732 177.584 -0.180 0.000 1.425 97 A CA -0.142 51.804 52.037 -0.151 0.000 0.748 97 A CB -2.604 16.301 19.000 -0.158 0.000 1.126 97 A HN 0.422 nan 8.150 nan 0.000 0.368 98 P HA 0.229 nan 4.420 nan 0.000 0.277 98 P C 0.249 177.481 177.300 -0.113 0.000 1.276 98 P CA -0.672 62.316 63.100 -0.188 0.000 0.788 98 P CB 0.376 31.832 31.700 -0.407 0.000 1.114 99 N N 0.862 119.503 118.700 -0.098 0.000 3.034 99 N HA 0.096 4.836 4.740 0.000 0.000 0.265 99 N C -0.929 174.548 175.510 -0.054 0.000 1.166 99 N CA -0.390 52.553 53.050 -0.178 0.000 1.081 99 N CB -1.149 37.111 38.487 -0.379 0.000 1.378 99 N HN 0.258 nan 8.380 nan 0.000 0.520 100 L N 3.611 124.826 121.223 -0.014 0.000 2.500 100 L HA 0.149 4.489 4.340 0.000 0.000 0.272 100 L C 0.712 177.377 176.870 -0.343 0.000 1.149 100 L CA 0.370 55.105 54.840 -0.175 0.000 0.897 100 L CB 0.348 42.325 42.059 -0.136 0.000 1.178 100 L HN 0.440 nan 8.230 nan 0.000 0.473 101 L N 4.737 125.645 121.223 -0.524 0.000 2.168 101 L HA 0.222 4.562 4.340 0.000 0.000 0.203 101 L C 0.000 176.346 176.870 -0.875 0.000 1.078 101 L CA 0.243 54.567 54.840 -0.860 0.000 0.780 101 L CB -0.105 41.421 42.059 -0.888 0.000 0.939 101 L HN 0.571 nan 8.230 nan 0.000 0.451 102 L N -1.122 119.738 121.223 -0.605 0.000 2.505 102 L HA 0.464 4.804 4.340 0.000 0.000 0.259 102 L C -1.334 175.343 176.870 -0.322 0.000 0.952 102 L CA 0.053 54.653 54.840 -0.401 0.000 0.840 102 L CB 2.356 44.222 42.059 -0.322 0.000 1.358 102 L HN -0.231 nan 8.230 nan 0.000 0.409 103 T N 2.916 117.361 114.554 -0.182 0.000 2.963 103 T HA 0.256 4.606 4.350 0.000 0.000 0.328 103 T C -0.365 174.320 174.700 -0.025 0.000 1.048 103 T CA -0.243 61.788 62.100 -0.116 0.000 1.033 103 T CB 0.219 69.039 68.868 -0.080 0.000 1.010 103 T HN 0.685 nan 8.240 nan 0.000 0.469 104 c N 3.475 122.074 118.600 -0.001 0.000 3.183 104 c HA 0.130 4.700 4.570 0.000 0.000 0.545 104 c C 1.646 175.807 174.090 0.119 0.000 1.044 104 c CA -0.816 55.556 56.329 0.072 0.000 1.117 104 c CB -1.985 40.534 42.510 0.015 0.000 1.393 104 c HN 0.784 nan 8.230 nan 0.000 0.611 105 D N 1.317 121.784 120.400 0.112 0.000 2.123 105 D HA -0.043 4.597 4.640 0.000 0.000 0.200 105 D C 1.156 177.464 176.300 0.013 0.000 0.976 105 D CA 1.181 55.264 54.000 0.139 0.000 0.831 105 D CB 0.100 40.961 40.800 0.100 0.000 0.974 105 D HN 0.509 nan 8.370 nan 0.000 0.469 106 R N 1.159 121.615 120.500 -0.074 0.000 2.215 106 R HA 0.258 4.598 4.340 0.000 0.000 0.337 106 R C -2.137 173.726 176.300 -0.729 0.000 1.010 106 R CA -1.712 54.237 56.100 -0.251 0.000 0.871 106 R CB 0.647 30.881 30.300 -0.109 0.000 1.134 106 R HN 0.022 nan 8.270 nan 0.000 0.477 107 P HA -0.011 nan 4.420 nan 0.000 0.229 107 P C 0.234 177.177 177.300 -0.596 0.000 1.160 107 P CA 0.639 62.772 63.100 -1.612 0.000 0.777 107 P CB 0.430 31.549 31.700 -0.967 0.000 0.814 108 D N -0.609 119.582 120.400 -0.348 0.000 2.162 108 D HA 0.036 4.676 4.640 0.000 0.000 0.203 108 D C 0.799 177.040 176.300 -0.099 0.000 0.967 108 D CA 0.904 54.808 54.000 -0.160 0.000 0.840 108 D CB -0.074 40.664 40.800 -0.103 0.000 0.972 108 D HN 0.198 nan 8.370 nan 0.000 0.482 109 L N 0.504 121.666 121.223 -0.100 0.000 2.333 109 L HA 0.420 4.760 4.340 0.000 0.000 0.269 109 L C -0.501 176.385 176.870 0.027 0.000 1.010 109 L CA -1.190 53.636 54.840 -0.024 0.000 0.818 109 L CB 1.650 43.699 42.059 -0.017 0.000 1.306 109 L HN -0.323 nan 8.230 nan 0.000 0.430 110 D N 2.255 122.689 120.400 0.058 0.000 2.390 110 D HA 0.470 5.110 4.640 0.000 0.000 0.249 110 D C -0.599 175.748 176.300 0.079 0.000 1.144 110 D CA 0.174 54.230 54.000 0.094 0.000 0.880 110 D CB 0.840 41.696 40.800 0.093 0.000 1.182 110 D HN 0.235 nan 8.370 nan 0.000 0.451 111 L N 2.480 123.762 121.223 0.098 0.000 2.334 111 L HA 0.723 5.063 4.340 0.000 0.000 0.273 111 L C 0.157 177.070 176.870 0.070 0.000 1.013 111 L CA -1.102 53.785 54.840 0.078 0.000 0.816 111 L CB 1.552 43.661 42.059 0.084 0.000 1.278 111 L HN 0.468 nan 8.230 nan 0.000 0.431 112 R N 1.343 121.882 120.500 0.065 0.000 2.764 112 R HA 0.775 5.115 4.340 0.000 0.000 0.270 112 R C -1.736 174.646 176.300 0.137 0.000 1.014 112 R CA -0.779 55.361 56.100 0.066 0.000 0.904 112 R CB 1.937 32.247 30.300 0.016 0.000 1.236 112 R HN 0.372 nan 8.270 nan 0.000 0.466 113 F N 0.323 120.241 119.950 -0.053 0.000 2.581 113 F HA 0.611 5.138 4.527 0.000 0.000 0.311 113 F C -1.742 174.023 175.800 -0.058 0.000 1.113 113 F CA -0.234 57.732 58.000 -0.057 0.000 0.935 113 F CB 2.843 41.797 39.000 -0.077 0.000 1.232 113 F HN 0.661 nan 8.300 nan 0.000 0.445 114 T N 7.071 121.093 114.554 -0.888 0.000 2.824 114 T HA 0.673 5.023 4.350 0.000 0.000 0.282 114 T C -0.411 173.670 174.700 -1.032 0.000 0.993 114 T CA -0.427 61.229 62.100 -0.739 0.000 0.967 114 T CB 1.379 70.035 68.868 -0.353 0.000 0.960 114 T HN 0.473 nan 8.240 nan 0.000 0.441 115 I N 2.164 122.284 120.570 -0.750 0.000 2.607 115 I HA 0.590 4.760 4.170 0.000 0.000 0.305 115 I C -0.013 175.842 176.117 -0.436 0.000 0.995 115 I CA -1.040 59.905 61.300 -0.592 0.000 1.148 115 I CB 1.837 39.489 38.000 -0.581 0.000 1.323 115 I HN 0.398 nan 8.210 nan 0.000 0.461 116 K N 4.070 124.243 120.400 -0.379 0.000 2.345 116 K HA 0.472 4.792 4.320 0.000 0.000 0.255 116 K C -1.463 174.940 176.600 -0.329 0.000 0.934 116 K CA -0.526 55.615 56.287 -0.244 0.000 0.801 116 K CB 1.079 33.514 32.500 -0.108 0.000 1.137 116 K HN 0.334 nan 8.250 nan 0.000 0.424 117 F N 4.244 124.122 119.950 -0.121 0.000 2.509 117 F HA 0.220 4.747 4.527 0.000 0.000 0.350 117 F C 0.594 176.334 175.800 -0.100 0.000 1.220 117 F CA 0.189 58.093 58.000 -0.160 0.000 1.151 117 F CB 0.298 39.141 39.000 -0.263 0.000 1.379 117 F HN 0.484 nan 8.300 nan 0.000 0.610 118 Q N 1.100 120.909 119.800 0.014 0.000 2.630 118 Q HA 0.224 4.564 4.340 0.000 0.000 0.295 118 Q C -0.191 175.793 176.000 -0.027 0.000 0.944 118 Q CA -0.568 55.218 55.803 -0.028 0.000 0.766 118 Q CB 1.611 30.317 28.738 -0.053 0.000 1.471 118 Q HN 0.380 nan 8.270 nan 0.000 0.416 119 E N -0.290 119.833 120.200 -0.127 0.000 2.299 119 E HA 0.126 4.476 4.350 0.000 0.000 0.193 119 E C -0.609 176.017 176.600 0.043 0.000 0.998 119 E CA 0.745 57.088 56.400 -0.095 0.000 0.851 119 E CB 0.284 29.856 29.700 -0.213 0.000 0.795 119 E HN 0.391 nan 8.360 nan 0.000 0.492 120 Y N -0.776 119.534 120.300 0.016 0.000 2.376 120 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 120 Y C 0.237 176.138 175.900 0.001 0.000 1.199 120 Y CA -1.024 57.080 58.100 0.006 0.000 1.206 120 Y CB 1.902 40.360 38.460 -0.002 0.000 1.229 120 Y HN -0.217 nan 8.280 nan 0.000 0.480 121 S N 1.071 116.878 115.700 0.178 0.000 2.580 121 S HA 0.290 4.760 4.470 0.000 0.000 0.281 121 S C -2.746 171.890 174.600 0.059 0.000 1.129 121 S CA -1.177 57.080 58.200 0.094 0.000 0.862 121 S CB 1.156 64.414 63.200 0.096 0.000 1.090 121 S HN 0.416 nan 8.310 nan 0.000 0.451 122 P HA 0.181 nan 4.420 nan 0.000 0.247 122 P C -0.234 177.091 177.300 0.041 0.000 1.225 122 P CA 0.206 63.322 63.100 0.027 0.000 0.768 122 P CB -0.475 31.243 31.700 0.030 0.000 1.020 123 N N 0.640 119.385 118.700 0.075 0.000 2.488 123 N HA 0.109 4.849 4.740 0.000 0.000 0.274 123 N C 0.438 175.949 175.510 0.002 0.000 1.111 123 N CA -0.097 53.016 53.050 0.106 0.000 0.974 123 N CB 0.347 38.959 38.487 0.208 0.000 1.089 123 N HN -0.109 nan 8.380 nan 0.000 0.465 124 L N 2.327 123.468 121.223 -0.137 0.000 2.700 124 L HA 0.264 4.604 4.340 0.000 0.000 0.234 124 L C 0.362 176.937 176.870 -0.491 0.000 1.156 124 L CA -0.184 54.458 54.840 -0.330 0.000 0.946 124 L CB -0.054 41.738 42.059 -0.445 0.000 1.216 124 L HN 0.642 nan 8.230 nan 0.000 0.493 125 W N 0.023 121.235 121.300 -0.148 0.000 2.872 125 W HA 0.266 4.926 4.660 0.000 0.000 0.266 125 W C 1.570 177.847 176.519 -0.403 0.000 1.276 125 W CA 0.487 57.639 57.345 -0.322 0.000 1.471 125 W CB 0.429 29.580 29.460 -0.515 0.000 1.071 125 W HN 0.228 nan 8.180 nan 0.000 0.619 126 G N 1.201 109.929 108.800 -0.120 0.000 2.248 126 G HA2 -0.241 3.719 3.960 0.000 0.000 0.263 126 G HA3 -0.241 3.719 3.960 0.000 0.000 0.263 126 G C -0.126 174.724 174.900 -0.082 0.000 1.082 126 G CA -0.406 44.652 45.100 -0.071 0.000 0.863 126 G HN 0.288 nan 8.290 nan 0.000 0.495 127 H N 0.421 119.542 119.070 0.085 0.000 2.607 127 H HA 0.532 5.088 4.556 0.000 0.000 0.367 127 H C 0.741 176.047 175.328 -0.038 0.000 1.181 127 H CA 0.728 56.777 56.048 0.001 0.000 1.402 127 H CB 1.332 31.061 29.762 -0.055 0.000 1.474 127 H HN 0.812 nan 8.280 nan 0.000 0.596 128 E N 0.756 120.981 120.200 0.042 0.000 2.356 128 E HA 0.341 4.691 4.350 0.000 0.000 0.275 128 E C -1.687 174.851 176.600 -0.102 0.000 0.904 128 E CA -0.766 55.640 56.400 0.009 0.000 0.757 128 E CB 1.161 30.902 29.700 0.069 0.000 1.232 128 E HN 0.294 nan 8.360 nan 0.000 0.442 129 F N 2.718 122.658 119.950 -0.017 0.000 2.384 129 F HA 0.311 4.838 4.527 0.000 0.000 0.359 129 F C 0.539 176.405 175.800 0.110 0.000 1.143 129 F CA -0.940 57.020 58.000 -0.066 0.000 1.216 129 F CB 0.695 39.665 39.000 -0.051 0.000 1.512 129 F HN 0.182 nan 8.300 nan 0.000 0.573 130 R N 1.771 122.489 120.500 0.364 0.000 2.583 130 R HA 0.036 4.376 4.340 0.000 0.000 0.274 130 R C 0.266 176.760 176.300 0.323 0.000 0.998 130 R CA 0.030 56.254 56.100 0.207 0.000 1.081 130 R CB 0.220 30.431 30.300 -0.149 0.000 0.940 130 R HN 0.389 nan 8.270 nan 0.000 0.413 131 S N 1.723 117.563 115.700 0.233 0.000 2.617 131 S HA 0.133 4.603 4.470 0.000 0.000 0.269 131 S C 0.454 175.276 174.600 0.370 0.000 1.292 131 S CA -0.517 57.832 58.200 0.249 0.000 1.010 131 S CB 0.435 63.769 63.200 0.223 0.000 0.944 131 S HN 0.749 nan 8.310 nan 0.000 0.536 132 H N -0.260 118.929 119.070 0.198 0.000 2.958 132 H HA -0.155 4.401 4.556 0.000 0.000 0.274 132 H C -0.547 174.980 175.328 0.331 0.000 1.184 132 H CA 0.906 57.080 56.048 0.210 0.000 1.143 132 H CB -1.509 28.359 29.762 0.176 0.000 1.297 132 H HN 0.548 nan 8.280 nan 0.000 0.356 133 H N 0.150 119.322 119.070 0.170 0.000 2.679 133 H HA 0.348 4.904 4.556 0.000 0.000 0.367 133 H C -0.051 175.280 175.328 0.006 0.000 1.162 133 H CA -0.631 55.454 56.048 0.061 0.000 1.181 133 H CB 1.210 30.990 29.762 0.029 0.000 1.693 133 H HN 0.069 nan 8.280 nan 0.000 0.538 134 D N 1.738 122.070 120.400 -0.113 0.000 2.193 134 D HA 0.200 4.840 4.640 0.000 0.000 0.244 134 D C -0.604 175.536 176.300 -0.267 0.000 1.064 134 D CA -0.013 53.911 54.000 -0.126 0.000 0.845 134 D CB 1.124 41.857 40.800 -0.112 0.000 1.148 134 D HN 0.362 nan 8.370 nan 0.000 0.464 135 Y N 0.863 121.180 120.300 0.028 0.000 2.499 135 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 135 Y C -0.547 175.323 175.900 -0.049 0.000 0.987 135 Y CA -0.953 57.212 58.100 0.108 0.000 1.044 135 Y CB 1.542 40.154 38.460 0.254 0.000 1.245 135 Y HN 0.248 nan 8.280 nan 0.000 0.461 136 Y N 2.154 122.603 120.300 0.248 0.000 2.393 136 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 136 Y C -0.388 175.623 175.900 0.185 0.000 0.988 136 Y CA -1.006 57.204 58.100 0.184 0.000 1.078 136 Y CB 1.501 40.038 38.460 0.128 0.000 1.203 136 Y HN 0.375 nan 8.280 nan 0.000 0.453 137 I N 6.057 126.823 120.570 0.327 0.000 2.291 137 I HA 0.320 4.490 4.170 0.000 0.000 0.290 137 I C -0.275 176.038 176.117 0.328 0.000 1.050 137 I CA -0.318 61.125 61.300 0.238 0.000 1.245 137 I CB 0.061 38.172 38.000 0.186 0.000 1.405 137 I HN 0.463 nan 8.210 nan 0.000 0.478 138 I N 3.094 123.794 120.570 0.217 0.000 2.693 138 I HA 0.912 5.082 4.170 0.000 0.000 0.303 138 I C -0.542 175.667 176.117 0.153 0.000 1.025 138 I CA -0.749 60.702 61.300 0.252 0.000 1.086 138 I CB 2.233 40.345 38.000 0.187 0.000 1.268 138 I HN 0.488 nan 8.210 nan 0.000 0.440 139 A N 2.960 125.914 122.820 0.224 0.000 2.310 139 A HA 0.525 4.845 4.320 0.000 0.000 0.304 139 A C 0.389 178.099 177.584 0.211 0.000 1.231 139 A CA -0.240 51.898 52.037 0.168 0.000 0.799 139 A CB 0.637 19.741 19.000 0.175 0.000 1.162 139 A HN 0.874 nan 8.150 nan 0.000 0.486 140 T N -0.753 113.937 114.554 0.228 0.000 3.107 140 T HA 0.177 4.527 4.350 0.000 0.000 0.249 140 T C 0.926 175.719 174.700 0.156 0.000 1.096 140 T CA 0.591 62.785 62.100 0.157 0.000 1.012 140 T CB -0.209 68.716 68.868 0.094 0.000 0.977 140 T HN 0.661 nan 8.240 nan 0.000 0.527 141 S N 2.093 117.920 115.700 0.212 0.000 2.592 141 S HA 0.168 4.638 4.470 0.000 0.000 0.271 141 S C 0.952 175.647 174.600 0.159 0.000 1.326 141 S CA -0.301 58.000 58.200 0.169 0.000 1.024 141 S CB 0.559 63.864 63.200 0.175 0.000 0.921 141 S HN 0.535 nan 8.310 nan 0.000 0.527 142 D N 1.546 121.994 120.400 0.081 0.000 2.349 142 D HA 0.180 4.820 4.640 0.000 0.000 0.224 142 D C 1.210 177.524 176.300 0.025 0.000 1.029 142 D CA 0.684 54.720 54.000 0.061 0.000 0.879 142 D CB -0.654 40.161 40.800 0.027 0.000 0.906 142 D HN 0.921 nan 8.370 nan 0.000 0.528 143 G N -0.231 108.536 108.800 -0.055 0.000 2.132 143 G HA2 -0.214 3.746 3.960 0.000 0.000 0.234 143 G HA3 -0.214 3.746 3.960 0.000 0.000 0.234 143 G C 0.313 175.124 174.900 -0.149 0.000 0.989 143 G CA 0.422 45.332 45.100 -0.317 0.000 0.676 143 G HN 0.865 nan 8.290 nan 0.000 0.522 144 T N -3.413 111.090 114.554 -0.086 0.000 2.932 144 T HA 0.671 5.021 4.350 0.000 0.000 0.289 144 T C 1.090 175.646 174.700 -0.240 0.000 1.039 144 T CA 0.116 62.137 62.100 -0.132 0.000 1.024 144 T CB 2.127 70.932 68.868 -0.106 0.000 1.090 144 T HN 0.224 nan 8.240 nan 0.000 0.496 145 R N 0.136 120.297 120.500 -0.565 0.000 2.120 145 R HA -0.090 4.250 4.340 0.000 0.000 0.234 145 R C 1.313 177.471 176.300 -0.237 0.000 1.123 145 R CA 1.834 57.581 56.100 -0.589 0.000 0.975 145 R CB -0.111 29.708 30.300 -0.802 0.000 0.866 145 R HN 0.778 nan 8.270 nan 0.000 0.446 146 E N -1.612 118.478 120.200 -0.182 0.000 2.385 146 E HA 0.055 4.405 4.350 0.000 0.000 0.194 146 E C 1.295 177.860 176.600 -0.059 0.000 1.013 146 E CA 0.881 57.220 56.400 -0.101 0.000 0.866 146 E CB 0.385 30.033 29.700 -0.087 0.000 0.832 146 E HN 0.436 nan 8.360 nan 0.000 0.500 147 G N 0.148 108.915 108.800 -0.056 0.000 3.126 147 G HA2 0.007 3.967 3.960 0.000 0.000 0.224 147 G HA3 0.007 3.967 3.960 0.000 0.000 0.224 147 G C 1.167 176.074 174.900 0.012 0.000 1.142 147 G CA -0.275 44.815 45.100 -0.017 0.000 0.759 147 G HN 0.107 nan 8.290 nan 0.000 0.550 148 L N 0.889 122.117 121.223 0.009 0.000 1.989 148 L HA -0.036 4.304 4.340 0.000 0.000 0.211 148 L C 2.204 179.121 176.870 0.078 0.000 1.071 148 L CA 1.745 56.617 54.840 0.053 0.000 0.749 148 L CB -0.082 42.013 42.059 0.060 0.000 0.890 148 L HN 0.111 nan 8.230 nan 0.000 0.431 149 E N -0.396 119.838 120.200 0.057 0.000 2.516 149 E HA -0.018 4.332 4.350 0.000 0.000 0.199 149 E C 0.970 177.606 176.600 0.060 0.000 1.069 149 E CA 0.250 56.690 56.400 0.067 0.000 0.876 149 E CB -0.466 29.256 29.700 0.037 0.000 0.843 149 E HN 0.434 nan 8.360 nan 0.000 0.530 150 S N 0.720 116.453 115.700 0.055 0.000 2.575 150 S HA -0.025 4.445 4.470 0.000 0.000 0.295 150 S C 0.946 175.564 174.600 0.030 0.000 1.267 150 S CA -0.041 58.180 58.200 0.035 0.000 1.074 150 S CB 0.215 63.440 63.200 0.041 0.000 0.829 150 S HN 0.235 nan 8.310 nan 0.000 0.497 151 L N 3.773 124.975 121.223 -0.036 0.000 2.693 151 L HA 0.319 4.659 4.340 0.000 0.000 0.235 151 L C 0.893 177.697 176.870 -0.111 0.000 1.127 151 L CA 0.134 54.897 54.840 -0.128 0.000 0.914 151 L CB 0.124 42.079 42.059 -0.173 0.000 1.193 151 L HN 0.634 nan 8.230 nan 0.000 0.502 152 Q N 0.497 120.268 119.800 -0.049 0.000 2.323 152 Q HA 0.294 4.634 4.340 0.000 0.000 0.271 152 Q C -0.205 175.789 176.000 -0.010 0.000 1.048 152 Q CA -0.469 55.310 55.803 -0.041 0.000 0.792 152 Q CB 2.603 31.316 28.738 -0.041 0.000 1.280 152 Q HN 0.236 nan 8.270 nan 0.000 0.441 153 G N 2.353 111.146 108.800 -0.010 0.000 2.925 153 G HA2 -0.105 3.855 3.960 0.000 0.000 0.316 153 G HA3 -0.105 3.855 3.960 0.000 0.000 0.316 153 G C 0.462 175.378 174.900 0.026 0.000 0.265 153 G CA 0.796 45.901 45.100 0.008 0.000 1.208 153 G HN 0.711 nan 8.290 nan 0.000 0.208 154 G N 1.058 109.891 108.800 0.055 0.000 2.754 154 G HA2 0.204 4.164 3.960 0.000 0.000 0.210 154 G HA3 0.204 4.164 3.960 0.000 0.000 0.210 154 G C 1.477 176.419 174.900 0.070 0.000 2.092 154 G CA 0.437 45.577 45.100 0.066 0.000 0.766 154 G HN 0.635 nan 8.290 nan 0.000 0.745 155 V N 0.801 120.785 119.914 0.116 0.000 2.720 155 V HA -0.172 3.948 4.120 0.000 0.000 0.256 155 V C 2.893 178.999 176.094 0.021 0.000 1.082 155 V CA 1.542 63.899 62.300 0.095 0.000 1.101 155 V CB -0.621 31.332 31.823 0.216 0.000 0.693 155 V HN 0.663 nan 8.190 nan 0.000 0.479 156 c N -0.505 118.123 118.600 0.048 0.000 2.403 156 c HA -0.166 4.404 4.570 0.000 0.000 0.277 156 c C 2.389 176.482 174.090 0.004 0.000 1.248 156 c CA 1.386 57.731 56.329 0.027 0.000 1.762 156 c CB -0.898 41.643 42.510 0.051 0.000 2.014 156 c HN 0.560 nan 8.230 nan 0.000 0.486 157 L N -0.378 120.851 121.223 0.009 0.000 2.194 157 L HA 0.036 4.376 4.340 0.000 0.000 0.197 157 L C 2.731 179.604 176.870 0.005 0.000 1.106 157 L CA 1.527 56.369 54.840 0.003 0.000 0.785 157 L CB -1.473 40.588 42.059 0.003 0.000 0.960 157 L HN 0.187 nan 8.230 nan 0.000 0.465 158 T N 0.586 115.147 114.554 0.012 0.000 2.321 158 T HA -0.345 4.005 4.350 0.000 0.000 0.224 158 T C 1.599 176.301 174.700 0.003 0.000 1.498 158 T CA 1.980 64.088 62.100 0.013 0.000 1.144 158 T CB -0.474 68.410 68.868 0.027 0.000 0.853 158 T HN 0.285 nan 8.240 nan 0.000 0.411 159 R N 1.251 121.743 120.500 -0.014 0.000 2.334 159 R HA 0.359 4.699 4.340 0.000 0.000 0.220 159 R C 1.408 177.670 176.300 -0.062 0.000 0.917 159 R CA 0.404 56.481 56.100 -0.039 0.000 1.073 159 R CB 0.143 30.403 30.300 -0.067 0.000 1.056 159 R HN 0.618 nan 8.270 nan 0.000 0.506 160 G N 2.092 110.866 108.800 -0.044 0.000 2.295 160 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 160 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 160 G C 0.149 175.005 174.900 -0.073 0.000 1.055 160 G CA 0.010 45.102 45.100 -0.013 0.000 0.922 160 G HN 0.279 nan 8.290 nan 0.000 0.503 161 M N 0.559 120.009 119.600 -0.251 0.000 3.213 161 M HA 0.243 4.723 4.480 0.000 0.000 0.275 161 M C 0.701 176.932 176.300 -0.114 0.000 1.424 161 M CA 0.431 55.347 55.300 -0.639 0.000 1.561 161 M CB -0.002 32.090 32.600 -0.847 0.000 1.109 161 M HN 0.512 nan 8.290 nan 0.000 0.552 162 K N 0.499 120.983 120.400 0.139 0.000 2.512 162 K HA 0.837 5.157 4.320 0.000 0.000 0.263 162 K C -1.349 175.503 176.600 0.420 0.000 0.966 162 K CA -1.082 55.422 56.287 0.361 0.000 0.851 162 K CB 2.279 34.965 32.500 0.310 0.000 1.395 162 K HN 0.101 nan 8.250 nan 0.000 0.440 163 V N 1.881 122.031 119.914 0.394 0.000 2.525 163 V HA 0.264 4.384 4.120 0.000 0.000 0.299 163 V C -0.956 175.162 176.094 0.040 0.000 1.034 163 V CA -0.977 61.411 62.300 0.146 0.000 0.863 163 V CB 1.375 33.140 31.823 -0.097 0.000 0.999 163 V HN 0.719 nan 8.190 nan 0.000 0.423 164 L N 6.267 127.408 121.223 -0.136 0.000 2.380 164 L HA 0.538 4.878 4.340 0.000 0.000 0.273 164 L C -0.612 176.073 176.870 -0.309 0.000 1.138 164 L CA 0.381 54.928 54.840 -0.489 0.000 0.832 164 L CB 0.690 42.456 42.059 -0.488 0.000 1.124 164 L HN 0.576 nan 8.230 nan 0.000 0.454 165 L N 6.366 127.445 121.223 -0.239 0.000 2.342 165 L HA 0.549 4.889 4.340 0.000 0.000 0.276 165 L C -0.268 176.541 176.870 -0.102 0.000 0.997 165 L CA -0.503 54.255 54.840 -0.137 0.000 0.838 165 L CB 1.222 43.317 42.059 0.059 0.000 1.224 165 L HN 0.571 nan 8.230 nan 0.000 0.416 166 R N 3.159 123.534 120.500 -0.208 0.000 2.275 166 R HA 0.487 4.827 4.340 0.000 0.000 0.326 166 R C -0.974 175.284 176.300 -0.071 0.000 0.973 166 R CA -0.652 55.403 56.100 -0.074 0.000 0.854 166 R CB 1.891 32.184 30.300 -0.013 0.000 1.156 166 R HN 0.299 nan 8.270 nan 0.000 0.487 167 V N 2.092 121.957 119.914 -0.082 0.000 2.432 167 V HA 0.291 4.411 4.120 0.000 0.000 0.275 167 V C 1.218 177.228 176.094 -0.139 0.000 1.043 167 V CA -0.990 61.188 62.300 -0.203 0.000 0.925 167 V CB 1.312 32.976 31.823 -0.266 0.000 0.985 167 V HN 0.904 nan 8.190 nan 0.000 0.466 168 G N 4.404 113.110 108.800 -0.155 0.000 2.168 168 G HA2 -0.038 3.922 3.960 0.000 0.000 0.240 168 G HA3 -0.038 3.922 3.960 0.000 0.000 0.240 168 G C 0.294 175.131 174.900 -0.105 0.000 1.080 168 G CA -0.021 45.007 45.100 -0.121 0.000 0.877 168 G HN 0.838 nan 8.290 nan 0.000 0.446 169 Q N 0.000 119.723 119.800 -0.129 0.000 2.315 169 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 169 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 169 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 169 Q HN 0.000 nan 8.270 nan 0.000 0.481