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 3erw_1_B DATA FIRST_RESID 31 DATA SEQUENCE PAVPAVFLXK TIEGEDISIP NKGQKTILHF WTSWCPPCKK ELPQFQSFYD DATA SEQUENCE AHPSDSVKLV TVNLVNSEQN QQVVEDFIKA NKLTFPIVLD SKGELXKEYH DATA SEQUENCE IITIPTSFLL NEKGEIEKTK IGPXTAEQLK EWTE 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.203 177.300 -0.162 0.000 1.155 31 P CA 0.000 62.898 63.100 -0.337 0.000 0.800 31 P CB 0.000 31.383 31.700 -0.529 0.000 0.726 32 A N 0.703 123.381 122.820 -0.237 0.000 1.873 32 A HA 0.086 4.402 4.320 -0.006 0.000 0.218 32 A C 0.769 178.320 177.584 -0.054 0.000 1.193 32 A CA 1.902 53.903 52.037 -0.060 0.000 0.629 32 A CB -0.407 18.511 19.000 -0.138 0.000 0.826 32 A HN 0.362 nan 8.150 nan 0.000 0.447 33 V N -0.275 119.578 119.914 -0.102 0.000 2.823 33 V HA 0.415 4.531 4.120 -0.006 0.000 0.312 33 V C -2.788 173.243 176.094 -0.104 0.000 1.072 33 V CA -1.815 60.436 62.300 -0.082 0.000 0.937 33 V CB 1.849 33.626 31.823 -0.075 0.000 1.013 33 V HN 0.167 nan 8.190 nan 0.000 0.430 34 P HA 0.570 nan 4.420 nan 0.000 0.280 34 P C -0.908 176.317 177.300 -0.125 0.000 1.300 34 P CA 0.088 63.135 63.100 -0.088 0.000 0.785 34 P CB 0.776 32.440 31.700 -0.061 0.000 0.874 35 A N 2.845 125.562 122.820 -0.172 0.000 2.582 35 A HA 0.551 4.867 4.320 -0.006 0.000 0.297 35 A C -0.787 176.564 177.584 -0.387 0.000 1.059 35 A CA -0.640 51.218 52.037 -0.299 0.000 0.705 35 A CB 1.133 19.886 19.000 -0.413 0.000 1.279 35 A HN 0.390 nan 8.150 nan 0.000 0.404 36 V N -0.213 119.490 119.914 -0.352 0.000 2.732 36 V HA 0.956 5.072 4.120 -0.006 0.000 0.310 36 V C -0.995 174.852 176.094 -0.412 0.000 1.053 36 V CA -0.907 61.243 62.300 -0.250 0.000 0.957 36 V CB 1.262 33.055 31.823 -0.050 0.000 1.018 36 V HN 0.726 nan 8.190 nan 0.000 0.452 37 F N 4.084 124.067 119.950 0.054 0.000 2.436 37 F HA 0.746 5.269 4.527 -0.006 0.000 0.340 37 F C 0.186 176.011 175.800 0.042 0.000 1.113 37 F CA -0.543 57.487 58.000 0.051 0.000 1.022 37 F CB 1.605 40.649 39.000 0.073 0.000 1.128 37 F HN 0.413 nan 8.300 nan 0.000 0.466 41 T N 3.229 117.802 114.554 0.031 0.000 2.855 41 T HA 0.051 4.397 4.350 -0.006 0.000 0.314 41 T C 1.504 176.215 174.700 0.017 0.000 1.077 41 T CA -0.077 62.039 62.100 0.027 0.000 1.095 41 T CB 0.360 69.249 68.868 0.035 0.000 0.987 41 T HN 0.485 nan 8.240 nan 0.000 0.546 42 I N 1.621 122.199 120.570 0.013 0.000 2.361 42 I HA -0.073 4.093 4.170 -0.006 0.000 0.251 42 I C 1.799 177.918 176.117 0.003 0.000 1.133 42 I CA 1.511 62.816 61.300 0.008 0.000 1.413 42 I CB -0.278 37.729 38.000 0.012 0.000 1.073 42 I HN 0.644 nan 8.210 nan 0.000 0.424 43 E N -0.084 120.116 120.200 -0.001 0.000 2.445 43 E HA 0.282 4.629 4.350 -0.006 0.000 0.189 43 E C 1.581 178.187 176.600 0.010 0.000 1.069 43 E CA 0.666 57.065 56.400 -0.002 0.000 0.871 43 E CB -0.270 29.425 29.700 -0.009 0.000 0.991 43 E HN 0.428 nan 8.360 nan 0.000 0.481 44 G N 1.062 109.871 108.800 0.014 0.000 2.241 44 G HA2 -0.390 3.566 3.960 -0.006 0.000 0.244 44 G HA3 -0.390 3.566 3.960 -0.006 0.000 0.244 44 G C 0.256 175.170 174.900 0.025 0.000 0.998 44 G CA 0.211 45.321 45.100 0.018 0.000 0.621 44 G HN 0.412 nan 8.290 nan 0.000 0.519 45 E N 1.286 121.504 120.200 0.030 0.000 2.415 45 E HA 0.253 4.600 4.350 -0.006 0.000 0.262 45 E C -0.827 175.799 176.600 0.043 0.000 1.038 45 E CA -0.258 56.166 56.400 0.040 0.000 0.921 45 E CB 0.247 29.978 29.700 0.051 0.000 0.950 45 E HN 0.217 nan 8.360 nan 0.000 0.438 46 D N 4.010 124.437 120.400 0.044 0.000 2.316 46 D HA 0.233 4.869 4.640 -0.006 0.000 0.245 46 D C -0.408 175.926 176.300 0.058 0.000 1.171 46 D CA -0.177 53.851 54.000 0.047 0.000 0.856 46 D CB 0.664 41.489 40.800 0.042 0.000 1.090 46 D HN 0.237 nan 8.370 nan 0.000 0.476 47 I N 1.268 121.877 120.570 0.064 0.000 2.693 47 I HA 0.280 4.446 4.170 -0.006 0.000 0.303 47 I C 0.308 176.478 176.117 0.089 0.000 1.025 47 I CA -0.847 60.499 61.300 0.077 0.000 1.086 47 I CB 1.836 39.881 38.000 0.075 0.000 1.268 47 I HN 0.278 nan 8.210 nan 0.000 0.440 48 S N 5.128 120.888 115.700 0.099 0.000 2.632 48 S HA 0.866 5.333 4.470 -0.006 0.000 0.289 48 S C -0.850 173.838 174.600 0.146 0.000 1.115 48 S CA -0.702 57.572 58.200 0.122 0.000 0.889 48 S CB 1.854 65.113 63.200 0.097 0.000 1.116 48 S HN 0.331 nan 8.310 nan 0.000 0.486 49 I N 1.642 122.340 120.570 0.213 0.000 2.531 49 I HA 0.381 4.548 4.170 -0.006 0.000 0.283 49 I C -2.806 173.497 176.117 0.310 0.000 1.083 49 I CA -2.080 59.368 61.300 0.246 0.000 1.071 49 I CB 2.359 40.506 38.000 0.245 0.000 1.210 49 I HN 0.443 nan 8.210 nan 0.000 0.450 50 P HA 0.119 nan 4.420 nan 0.000 0.277 50 P C -0.810 176.559 177.300 0.115 0.000 1.271 50 P CA -0.536 62.652 63.100 0.147 0.000 0.795 50 P CB 0.643 32.414 31.700 0.118 0.000 1.101 51 N N 0.747 119.507 118.700 0.100 0.000 2.518 51 N HA 0.045 4.781 4.740 -0.006 0.000 0.283 51 N C -0.198 175.353 175.510 0.068 0.000 1.119 51 N CA -0.303 52.798 53.050 0.086 0.000 0.983 51 N CB 0.502 39.043 38.487 0.090 0.000 1.139 51 N HN 0.272 nan 8.380 nan 0.000 0.465 52 K N 2.242 122.678 120.400 0.059 0.000 2.473 52 K HA -0.041 4.275 4.320 -0.006 0.000 0.277 52 K C 0.618 177.244 176.600 0.044 0.000 1.052 52 K CA 0.793 57.108 56.287 0.046 0.000 1.114 52 K CB -0.350 32.175 32.500 0.041 0.000 0.869 52 K HN 0.739 nan 8.250 nan 0.000 0.481 53 G N 3.473 112.295 108.800 0.038 0.000 2.424 53 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.294 53 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.294 53 G C -0.313 174.611 174.900 0.040 0.000 0.939 53 G CA 1.045 46.166 45.100 0.034 0.000 1.143 53 G HN 0.715 nan 8.290 nan 0.000 0.507 54 Q N -1.672 118.156 119.800 0.047 0.000 2.527 54 Q HA 0.416 4.752 4.340 -0.006 0.000 0.280 54 Q C -0.599 175.437 176.000 0.060 0.000 0.977 54 Q CA -0.972 54.863 55.803 0.054 0.000 0.837 54 Q CB 1.369 30.145 28.738 0.063 0.000 1.454 54 Q HN 0.260 nan 8.270 nan 0.000 0.387 55 K N 0.623 121.059 120.400 0.060 0.000 2.154 55 K HA 0.491 4.807 4.320 -0.006 0.000 0.264 55 K C -1.112 175.543 176.600 0.091 0.000 1.008 55 K CA 0.136 56.461 56.287 0.063 0.000 0.937 55 K CB 1.174 33.704 32.500 0.050 0.000 1.002 55 K HN 0.507 nan 8.250 nan 0.000 0.469 56 T N 3.041 117.654 114.554 0.097 0.000 2.848 56 T HA 0.416 4.762 4.350 -0.006 0.000 0.285 56 T C -0.292 174.501 174.700 0.155 0.000 0.995 56 T CA -0.631 61.547 62.100 0.129 0.000 0.970 56 T CB 0.671 69.612 68.868 0.120 0.000 0.976 56 T HN 0.365 nan 8.240 nan 0.000 0.441 57 I N 3.686 124.386 120.570 0.216 0.000 2.297 57 I HA 0.330 4.496 4.170 -0.006 0.000 0.291 57 I C -0.695 175.580 176.117 0.262 0.000 1.033 57 I CA -0.767 60.705 61.300 0.286 0.000 1.253 57 I CB 1.008 39.225 38.000 0.362 0.000 1.396 57 I HN 0.285 nan 8.210 nan 0.000 0.476 58 L N 7.874 129.252 121.223 0.258 0.000 2.282 58 L HA 0.462 4.798 4.340 -0.006 0.000 0.288 58 L C -0.756 176.243 176.870 0.215 0.000 1.033 58 L CA -0.140 54.786 54.840 0.144 0.000 0.807 58 L CB 0.853 42.941 42.059 0.049 0.000 1.209 58 L HN 0.471 nan 8.230 nan 0.000 0.423 59 H N 4.022 123.024 119.070 -0.113 0.000 2.589 59 H HA 0.576 5.128 4.556 -0.006 0.000 0.351 59 H C -1.745 173.448 175.328 -0.225 0.000 1.074 59 H CA -0.579 55.392 56.048 -0.130 0.000 1.203 59 H CB 1.042 30.567 29.762 -0.395 0.000 1.558 59 H HN 0.461 nan 8.280 nan 0.000 0.522 60 F N 6.005 125.657 119.950 -0.496 0.000 2.458 60 F HA 0.431 4.954 4.527 -0.006 0.000 0.336 60 F C -0.610 174.934 175.800 -0.427 0.000 1.114 60 F CA -0.341 57.443 58.000 -0.360 0.000 0.987 60 F CB 1.093 39.978 39.000 -0.192 0.000 1.130 60 F HN 0.539 nan 8.300 nan 0.000 0.458 61 W N 1.314 122.401 121.300 -0.355 0.000 3.005 61 W HA 0.667 5.325 4.660 -0.004 0.000 0.343 61 W C -1.840 174.499 176.519 -0.300 0.000 1.243 61 W CA -1.100 56.033 57.345 -0.354 0.000 1.186 61 W CB 0.843 30.082 29.460 -0.369 0.000 1.453 61 W HN 0.582 nan 8.180 nan 0.000 0.575 62 T N -2.039 112.370 114.554 -0.242 0.000 2.901 62 T HA 0.385 4.731 4.350 -0.006 0.000 0.293 62 T C 0.854 175.405 174.700 -0.248 0.000 1.084 62 T CA 0.146 61.949 62.100 -0.494 0.000 1.008 62 T CB 1.668 70.045 68.868 -0.820 0.000 1.170 62 T HN 0.660 nan 8.240 nan 0.000 0.509 63 S N 0.179 115.643 115.700 -0.393 0.000 2.406 63 S HA -0.072 4.394 4.470 -0.006 0.000 0.228 63 S C 1.709 176.102 174.600 -0.345 0.000 1.020 63 S CA 0.573 58.360 58.200 -0.688 0.000 0.965 63 S CB -0.751 61.739 63.200 -1.185 0.000 0.798 63 S HN 0.911 nan 8.310 nan 0.000 0.488 64 W N 0.679 121.885 121.300 -0.158 0.000 2.812 64 W HA 0.385 5.042 4.660 -0.006 0.000 0.263 64 W C 0.787 177.305 176.519 -0.003 0.000 1.284 64 W CA -0.697 56.615 57.345 -0.055 0.000 1.430 64 W CB -1.249 28.183 29.460 -0.047 0.000 1.088 64 W HN 0.273 nan 8.180 nan 0.000 0.623 65 C N 6.057 125.008 119.300 -0.581 0.000 2.601 65 C HA 0.029 4.485 4.460 -0.006 0.000 0.405 65 C C -0.255 174.682 174.990 -0.088 0.000 1.441 65 C CA -0.989 57.761 59.018 -0.448 0.000 1.555 65 C CB -0.030 27.352 27.740 -0.596 0.000 2.450 65 C HN 0.032 nan 8.230 nan 0.000 0.614 66 P HA -0.076 nan 4.420 nan 0.000 0.215 66 P C -1.529 175.793 177.300 0.037 0.000 1.157 66 P CA 2.174 65.311 63.100 0.062 0.000 0.874 66 P CB -0.750 30.999 31.700 0.081 0.000 0.790 67 P HA -0.057 nan 4.420 nan 0.000 0.219 67 P C 1.179 178.495 177.300 0.027 0.000 1.150 67 P CA 1.108 64.220 63.100 0.019 0.000 0.814 67 P CB -0.544 31.162 31.700 0.010 0.000 0.787 68 C N -0.194 119.115 119.300 0.015 0.000 2.436 68 C HA -0.098 4.358 4.460 -0.006 0.000 0.277 68 C C 2.635 177.654 174.990 0.048 0.000 1.241 68 C CA 0.846 59.890 59.018 0.044 0.000 1.721 68 C CB -1.356 26.409 27.740 0.042 0.000 2.043 68 C HN 0.251 nan 8.230 nan 0.000 0.472 69 K N 1.376 121.817 120.400 0.068 0.000 2.059 69 K HA -0.248 4.069 4.320 -0.006 0.000 0.212 69 K C 1.994 178.656 176.600 0.104 0.000 1.050 69 K CA 2.038 58.408 56.287 0.139 0.000 0.927 69 K CB -0.149 32.446 32.500 0.157 0.000 0.714 69 K HN 0.675 nan 8.250 nan 0.000 0.447 70 K N -0.341 120.100 120.400 0.069 0.000 2.459 70 K HA -0.075 4.242 4.320 -0.006 0.000 0.193 70 K C 1.650 178.268 176.600 0.032 0.000 1.030 70 K CA 1.123 57.438 56.287 0.047 0.000 1.026 70 K CB 0.287 32.808 32.500 0.035 0.000 0.809 70 K HN 0.193 nan 8.250 nan 0.000 0.504 71 E N 0.579 120.802 120.200 0.037 0.000 2.340 71 E HA -0.031 4.315 4.350 -0.006 0.000 0.194 71 E C 1.497 178.136 176.600 0.066 0.000 0.996 71 E CA -0.030 56.395 56.400 0.041 0.000 0.869 71 E CB 0.230 29.970 29.700 0.066 0.000 0.835 71 E HN 0.172 nan 8.360 nan 0.000 0.493 72 L N 1.371 122.608 121.223 0.024 0.000 2.079 72 L HA -0.103 4.233 4.340 -0.006 0.000 0.210 72 L C -0.852 176.076 176.870 0.095 0.000 1.081 72 L CA 1.621 56.460 54.840 -0.002 0.000 0.752 72 L CB -1.569 40.470 42.059 -0.033 0.000 0.896 72 L HN 0.160 nan 8.230 nan 0.000 0.433 73 P HA -0.156 nan 4.420 nan 0.000 0.220 73 P C 1.636 178.967 177.300 0.051 0.000 1.148 73 P CA 0.814 63.956 63.100 0.070 0.000 0.803 73 P CB 0.174 31.893 31.700 0.033 0.000 0.782 74 Q N -1.379 118.425 119.800 0.007 0.000 2.119 74 Q HA -0.084 4.253 4.340 -0.006 0.000 0.201 74 Q C 1.716 177.613 176.000 -0.171 0.000 0.972 74 Q CA 1.692 57.435 55.803 -0.100 0.000 0.847 74 Q CB -0.970 27.663 28.738 -0.175 0.000 0.903 74 Q HN 0.220 nan 8.270 nan 0.000 0.433 75 F N -0.669 119.131 119.950 -0.250 0.000 2.259 75 F HA -0.109 4.415 4.527 -0.006 0.000 0.298 75 F C 2.367 178.077 175.800 -0.150 0.000 1.088 75 F CA 0.890 58.674 58.000 -0.360 0.000 1.358 75 F CB -0.061 38.386 39.000 -0.921 0.000 1.040 75 F HN 0.133 nan 8.300 nan 0.000 0.505 76 Q N 0.336 120.265 119.800 0.216 0.000 2.050 76 Q HA -0.178 4.158 4.340 -0.006 0.000 0.202 76 Q C 2.461 178.620 176.000 0.264 0.000 0.980 76 Q CA 2.145 58.192 55.803 0.407 0.000 0.840 76 Q CB -0.666 28.280 28.738 0.346 0.000 0.898 76 Q HN 0.239 nan 8.270 nan 0.000 0.424 77 S N -0.783 115.007 115.700 0.150 0.000 2.353 77 S HA -0.187 4.279 4.470 -0.006 0.000 0.222 77 S C 1.811 176.471 174.600 0.101 0.000 1.035 77 S CA 1.391 59.648 58.200 0.094 0.000 1.025 77 S CB -0.751 62.474 63.200 0.042 0.000 0.902 77 S HN 0.556 nan 8.310 nan 0.000 0.440 78 F N 1.185 121.101 119.950 -0.058 0.000 2.095 78 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 78 F C 2.063 177.880 175.800 0.029 0.000 1.104 78 F CA 1.863 59.813 58.000 -0.084 0.000 1.232 78 F CB -1.132 37.724 39.000 -0.239 0.000 0.987 78 F HN 0.407 nan 8.300 nan 0.000 0.475 79 Y N 1.355 121.496 120.300 -0.265 0.000 2.181 79 Y HA -0.200 4.346 4.550 -0.005 0.000 0.288 79 Y C 2.174 178.009 175.900 -0.108 0.000 1.146 79 Y CA 2.145 60.101 58.100 -0.240 0.000 1.164 79 Y CB -0.762 37.753 38.460 0.090 0.000 0.982 79 Y HN 0.094 nan 8.280 nan 0.000 0.515 80 D N -0.148 120.251 120.400 -0.001 0.000 2.144 80 D HA -0.114 4.522 4.640 -0.006 0.000 0.200 80 D C 2.177 178.410 176.300 -0.112 0.000 0.978 80 D CA 1.368 55.332 54.000 -0.059 0.000 0.833 80 D CB -0.420 40.406 40.800 0.044 0.000 0.961 80 D HN 0.466 nan 8.370 nan 0.000 0.470 81 A N -0.104 122.654 122.820 -0.105 0.000 2.067 81 A HA -0.119 4.197 4.320 -0.006 0.000 0.217 81 A C 0.544 178.074 177.584 -0.091 0.000 1.156 81 A CA 0.837 52.824 52.037 -0.083 0.000 0.683 81 A CB -0.682 18.287 19.000 -0.052 0.000 0.808 81 A HN 0.391 nan 8.150 nan 0.000 0.455 82 H N -0.817 118.044 119.070 -0.347 0.000 2.496 82 H HA -0.108 4.443 4.556 -0.007 0.000 0.323 82 H C -1.773 173.424 175.328 -0.217 0.000 1.054 82 H CA 0.404 56.239 56.048 -0.354 0.000 1.095 82 H CB -1.242 28.338 29.762 -0.303 0.000 1.595 82 H HN 0.333 nan 8.280 nan 0.000 0.388 83 P HA -0.055 nan 4.420 nan 0.000 0.217 83 P C 0.157 177.326 177.300 -0.217 0.000 1.150 83 P CA 1.477 64.476 63.100 -0.169 0.000 0.832 83 P CB 0.486 32.175 31.700 -0.018 0.000 0.787 84 S N -1.535 113.949 115.700 -0.359 0.000 2.542 84 S HA 0.279 4.745 4.470 -0.006 0.000 0.293 84 S C 0.100 174.468 174.600 -0.387 0.000 1.089 84 S CA -0.685 57.363 58.200 -0.253 0.000 0.961 84 S CB 0.931 64.084 63.200 -0.078 0.000 1.062 84 S HN -0.170 nan 8.310 nan 0.000 0.483 85 D N 1.277 121.592 120.400 -0.142 0.000 2.389 85 D HA 0.102 4.738 4.640 -0.006 0.000 0.206 85 D C 1.172 177.483 176.300 0.019 0.000 1.055 85 D CA 0.533 54.529 54.000 -0.007 0.000 0.856 85 D CB 0.393 41.233 40.800 0.067 0.000 0.957 85 D HN 0.538 nan 8.370 nan 0.000 0.509 86 S N -0.410 115.293 115.700 0.005 0.000 2.577 86 S HA 0.226 4.692 4.470 -0.006 0.000 0.219 86 S C 0.443 175.069 174.600 0.043 0.000 0.962 86 S CA -0.427 57.790 58.200 0.029 0.000 0.921 86 S CB 0.734 63.948 63.200 0.024 0.000 0.789 86 S HN -0.158 nan 8.310 nan 0.000 0.497 87 V N 1.798 121.739 119.914 0.045 0.000 2.638 87 V HA 0.509 4.626 4.120 -0.006 0.000 0.306 87 V C -0.549 175.616 176.094 0.117 0.000 1.052 87 V CA -0.743 61.612 62.300 0.091 0.000 0.885 87 V CB 2.096 33.995 31.823 0.127 0.000 0.999 87 V HN 0.105 nan 8.190 nan 0.000 0.424 88 K N 3.611 124.100 120.400 0.149 0.000 2.307 88 K HA 0.513 4.829 4.320 -0.006 0.000 0.263 88 K C -1.147 175.588 176.600 0.226 0.000 0.973 88 K CA -0.804 55.588 56.287 0.176 0.000 0.846 88 K CB 1.802 34.390 32.500 0.147 0.000 1.100 88 K HN 0.581 nan 8.250 nan 0.000 0.438 89 L N 5.574 126.968 121.223 0.284 0.000 2.278 89 L HA 0.296 4.632 4.340 -0.006 0.000 0.287 89 L C -0.722 176.292 176.870 0.240 0.000 1.072 89 L CA -0.274 54.761 54.840 0.324 0.000 0.819 89 L CB 1.002 43.331 42.059 0.449 0.000 1.176 89 L HN 0.287 nan 8.230 nan 0.000 0.435 90 V N 4.277 124.300 119.914 0.181 0.000 2.540 90 V HA 0.681 4.797 4.120 -0.006 0.000 0.302 90 V C -0.358 175.773 176.094 0.062 0.000 1.035 90 V CA 0.017 62.387 62.300 0.116 0.000 0.873 90 V CB 2.064 33.929 31.823 0.070 0.000 0.992 90 V HN 0.845 nan 8.190 nan 0.000 0.428 91 T N 5.524 120.132 114.554 0.090 0.000 2.829 91 T HA 0.657 5.004 4.350 -0.006 0.000 0.280 91 T C -0.827 173.887 174.700 0.023 0.000 0.999 91 T CA -0.294 61.879 62.100 0.122 0.000 0.983 91 T CB 1.496 70.577 68.868 0.354 0.000 0.968 91 T HN 0.748 nan 8.240 nan 0.000 0.446 92 V N 5.268 125.052 119.914 -0.216 0.000 2.350 92 V HA 0.401 4.517 4.120 -0.006 0.000 0.285 92 V C 0.331 176.065 176.094 -0.600 0.000 1.014 92 V CA -1.166 60.869 62.300 -0.441 0.000 0.831 92 V CB 1.347 32.646 31.823 -0.873 0.000 1.000 92 V HN 0.796 nan 8.190 nan 0.000 0.433 93 N N 4.806 123.115 118.700 -0.651 0.000 2.458 93 N HA 0.259 4.995 4.740 -0.006 0.000 0.270 93 N C -0.406 174.784 175.510 -0.533 0.000 1.102 93 N CA -0.458 51.982 53.050 -1.016 0.000 0.967 93 N CB 1.249 39.160 38.487 -0.960 0.000 1.078 93 N HN 0.643 nan 8.380 nan 0.000 0.471 94 L N 5.103 126.041 121.223 -0.475 0.000 2.399 94 L HA 0.087 4.423 4.340 -0.006 0.000 0.257 94 L C 1.854 178.613 176.870 -0.185 0.000 1.236 94 L CA -0.313 54.394 54.840 -0.222 0.000 1.144 94 L CB 0.525 42.498 42.059 -0.143 0.000 1.379 94 L HN 0.451 nan 8.230 nan 0.000 0.414 95 V N 2.920 122.731 119.914 -0.172 0.000 2.469 95 V HA -0.288 3.828 4.120 -0.006 0.000 0.251 95 V C 1.759 177.824 176.094 -0.049 0.000 1.064 95 V CA 2.272 64.500 62.300 -0.121 0.000 1.066 95 V CB -0.207 31.554 31.823 -0.104 0.000 0.667 95 V HN 0.843 nan 8.190 nan 0.000 0.461 96 N N -0.441 118.239 118.700 -0.033 0.000 2.550 96 N HA -0.031 4.705 4.740 -0.006 0.000 0.186 96 N C 1.163 176.686 175.510 0.021 0.000 1.110 96 N CA 0.841 53.888 53.050 -0.007 0.000 0.912 96 N CB 0.037 38.521 38.487 -0.006 0.000 0.968 96 N HN 0.369 nan 8.380 nan 0.000 0.448 97 S N 0.031 115.760 115.700 0.049 0.000 2.582 97 S HA 0.156 4.623 4.470 -0.006 0.000 0.234 97 S C -0.059 174.699 174.600 0.264 0.000 0.961 97 S CA 0.018 58.311 58.200 0.155 0.000 0.953 97 S CB 0.283 63.606 63.200 0.205 0.000 0.800 97 S HN 0.218 nan 8.310 nan 0.000 0.471 98 E N 0.667 120.942 120.200 0.124 0.000 2.249 98 E HA 0.278 4.624 4.350 -0.006 0.000 0.263 98 E C 0.563 177.179 176.600 0.027 0.000 0.950 98 E CA -0.590 55.881 56.400 0.120 0.000 0.827 98 E CB 0.748 30.473 29.700 0.043 0.000 1.220 98 E HN -0.103 nan 8.360 nan 0.000 0.411 99 Q N 1.159 120.964 119.800 0.007 0.000 2.029 99 Q HA -0.211 4.125 4.340 -0.006 0.000 0.209 99 Q C 0.097 176.092 176.000 -0.007 0.000 0.999 99 Q CA 2.262 58.054 55.803 -0.019 0.000 0.857 99 Q CB -0.001 28.732 28.738 -0.010 0.000 0.926 99 Q HN 0.688 nan 8.270 nan 0.000 0.415 100 N N -3.948 114.755 118.700 0.004 0.000 3.308 100 N HA 0.060 4.796 4.740 -0.006 0.000 0.276 100 N C -0.295 175.217 175.510 0.003 0.000 1.533 100 N CA -0.202 52.849 53.050 0.001 0.000 0.878 100 N CB -0.064 38.424 38.487 0.002 0.000 1.566 100 N HN -0.012 nan 8.380 nan 0.000 0.546 101 Q N -1.133 118.667 119.800 -0.000 0.000 2.172 101 Q HA -0.128 4.208 4.340 -0.006 0.000 0.200 101 Q C 1.347 177.357 176.000 0.016 0.000 0.964 101 Q CA 1.403 57.204 55.803 -0.002 0.000 0.855 101 Q CB -0.010 28.725 28.738 -0.006 0.000 0.918 101 Q HN 0.619 nan 8.270 nan 0.000 0.444 102 Q N 0.079 119.892 119.800 0.021 0.000 2.124 102 Q HA -0.113 4.223 4.340 -0.006 0.000 0.202 102 Q C 1.899 177.931 176.000 0.054 0.000 0.977 102 Q CA 1.728 57.550 55.803 0.032 0.000 0.850 102 Q CB -0.317 28.437 28.738 0.026 0.000 0.901 102 Q HN 0.314 nan 8.270 nan 0.000 0.429 103 V N -0.553 119.394 119.914 0.055 0.000 2.332 103 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 103 V C 2.234 178.405 176.094 0.128 0.000 1.055 103 V CA 1.699 64.049 62.300 0.085 0.000 1.038 103 V CB -0.576 31.287 31.823 0.067 0.000 0.651 103 V HN 0.266 nan 8.190 nan 0.000 0.450 104 V N -0.554 119.412 119.914 0.087 0.000 2.261 104 V HA -0.271 3.845 4.120 -0.006 0.000 0.246 104 V C 2.413 178.615 176.094 0.179 0.000 1.047 104 V CA 2.123 64.490 62.300 0.113 0.000 1.015 104 V CB -0.740 31.082 31.823 -0.000 0.000 0.642 104 V HN 0.497 nan 8.190 nan 0.000 0.446 105 E N 0.632 120.895 120.200 0.105 0.000 2.086 105 E HA -0.273 4.073 4.350 -0.006 0.000 0.205 105 E C 1.913 178.575 176.600 0.103 0.000 1.027 105 E CA 2.101 58.554 56.400 0.088 0.000 0.830 105 E CB -0.382 29.349 29.700 0.052 0.000 0.751 105 E HN 0.638 nan 8.360 nan 0.000 0.456 106 D N -0.743 119.724 120.400 0.111 0.000 2.117 106 D HA -0.172 4.465 4.640 -0.006 0.000 0.197 106 D C 1.778 178.154 176.300 0.127 0.000 0.987 106 D CA 0.804 54.864 54.000 0.100 0.000 0.829 106 D CB -0.512 40.347 40.800 0.098 0.000 0.961 106 D HN 0.175 nan 8.370 nan 0.000 0.460 107 F N 1.348 121.335 119.950 0.061 0.000 2.095 107 F HA -0.179 4.345 4.527 -0.005 0.000 0.298 107 F C 2.208 178.046 175.800 0.064 0.000 1.104 107 F CA 1.287 59.336 58.000 0.082 0.000 1.232 107 F CB -0.248 38.835 39.000 0.138 0.000 0.987 107 F HN -0.134 nan 8.300 nan 0.000 0.475 108 I N 0.232 120.937 120.570 0.224 0.000 2.179 108 I HA -0.330 3.836 4.170 -0.006 0.000 0.242 108 I C 2.548 178.616 176.117 -0.082 0.000 1.088 108 I CA 1.726 63.063 61.300 0.062 0.000 1.357 108 I CB -0.597 37.472 38.000 0.115 0.000 1.051 108 I HN 0.129 nan 8.210 nan 0.000 0.409 109 K N 1.147 121.526 120.400 -0.036 0.000 2.002 109 K HA -0.198 4.118 4.320 -0.006 0.000 0.209 109 K C 2.225 178.772 176.600 -0.089 0.000 1.048 109 K CA 1.655 57.911 56.287 -0.053 0.000 0.930 109 K CB -0.179 32.312 32.500 -0.016 0.000 0.714 109 K HN 0.293 nan 8.250 nan 0.000 0.438 110 A N 1.329 124.087 122.820 -0.103 0.000 1.972 110 A HA -0.127 4.189 4.320 -0.006 0.000 0.219 110 A C 1.519 178.990 177.584 -0.188 0.000 1.169 110 A CA 1.560 53.523 52.037 -0.123 0.000 0.635 110 A CB -0.382 18.557 19.000 -0.102 0.000 0.810 110 A HN 0.424 nan 8.150 nan 0.000 0.446 111 N N -0.319 118.197 118.700 -0.307 0.000 2.322 111 N HA 0.030 4.766 4.740 -0.006 0.000 0.194 111 N C -0.602 174.782 175.510 -0.209 0.000 1.126 111 N CA 0.219 53.078 53.050 -0.319 0.000 0.845 111 N CB 0.130 38.276 38.487 -0.567 0.000 0.976 111 N HN 0.407 nan 8.380 nan 0.000 0.475 112 K N 0.732 121.030 120.400 -0.170 0.000 3.077 112 K HA -0.175 4.141 4.320 -0.006 0.000 0.264 112 K C -0.856 175.646 176.600 -0.162 0.000 1.008 112 K CA 0.295 56.505 56.287 -0.129 0.000 0.740 112 K CB -1.179 31.272 32.500 -0.081 0.000 1.273 112 K HN 0.074 nan 8.250 nan 0.000 0.477 113 L N 0.612 121.682 121.223 -0.254 0.000 2.361 113 L HA 0.055 4.391 4.340 -0.006 0.000 0.278 113 L C 1.536 178.085 176.870 -0.535 0.000 1.113 113 L CA 0.950 55.507 54.840 -0.473 0.000 0.849 113 L CB 1.076 42.791 42.059 -0.573 0.000 1.155 113 L HN 0.124 nan 8.230 nan 0.000 0.452 114 T N 2.763 116.986 114.554 -0.552 0.000 2.975 114 T HA 0.203 4.549 4.350 -0.006 0.000 0.257 114 T C 0.458 174.851 174.700 -0.511 0.000 1.003 114 T CA -0.211 61.690 62.100 -0.332 0.000 0.932 114 T CB -0.038 68.806 68.868 -0.040 0.000 1.087 114 T HN 0.319 nan 8.240 nan 0.000 0.512 115 F N 1.729 121.335 119.950 -0.574 0.000 2.435 115 F HA 0.529 5.051 4.527 -0.008 0.000 0.316 115 F C -2.728 172.825 175.800 -0.413 0.000 1.220 115 F CA -3.130 54.255 58.000 -1.025 0.000 1.241 115 F CB -1.031 37.526 39.000 -0.738 0.000 1.234 115 F HN -0.246 nan 8.300 nan 0.000 0.569 116 P HA 0.220 nan 4.420 nan 0.000 0.266 116 P C -0.717 176.675 177.300 0.154 0.000 1.215 116 P CA 0.403 63.538 63.100 0.058 0.000 0.763 116 P CB 0.417 32.181 31.700 0.107 0.000 0.806 117 I N 3.442 124.069 120.570 0.094 0.000 2.436 117 I HA 0.332 4.498 4.170 -0.006 0.000 0.289 117 I C -0.292 175.862 176.117 0.061 0.000 1.010 117 I CA -0.960 60.431 61.300 0.152 0.000 1.098 117 I CB 2.132 40.250 38.000 0.196 0.000 1.266 117 I HN -0.022 nan 8.210 nan 0.000 0.434 118 V N 6.882 126.807 119.914 0.018 0.000 2.513 118 V HA 0.396 4.512 4.120 -0.006 0.000 0.299 118 V C -0.350 175.684 176.094 -0.099 0.000 1.035 118 V CA -0.710 61.567 62.300 -0.039 0.000 0.889 118 V CB 2.150 33.938 31.823 -0.058 0.000 0.988 118 V HN 0.348 nan 8.190 nan 0.000 0.440 119 L N 3.835 125.008 121.223 -0.083 0.000 2.276 119 L HA 0.397 4.733 4.340 -0.006 0.000 0.286 119 L C 0.383 177.199 176.870 -0.090 0.000 1.061 119 L CA -0.006 54.768 54.840 -0.111 0.000 0.807 119 L CB 0.850 42.864 42.059 -0.075 0.000 1.177 119 L HN 0.590 nan 8.230 nan 0.000 0.429 120 D N 0.987 121.323 120.400 -0.106 0.000 2.688 120 D HA 0.087 4.723 4.640 -0.006 0.000 0.228 120 D C 0.986 177.264 176.300 -0.037 0.000 1.116 120 D CA 0.297 54.262 54.000 -0.059 0.000 1.023 120 D CB 0.429 41.210 40.800 -0.031 0.000 1.100 120 D HN 0.501 nan 8.370 nan 0.000 0.487 121 S N 0.997 116.681 115.700 -0.026 0.000 2.383 121 S HA -0.091 4.375 4.470 -0.006 0.000 0.227 121 S C 1.662 176.262 174.600 -0.001 0.000 1.026 121 S CA 0.773 58.964 58.200 -0.015 0.000 0.981 121 S CB 0.213 63.408 63.200 -0.008 0.000 0.818 121 S HN 0.334 nan 8.310 nan 0.000 0.472 122 K N 0.220 120.626 120.400 0.011 0.000 2.367 122 K HA 0.261 4.577 4.320 -0.006 0.000 0.194 122 K C 1.312 177.925 176.600 0.022 0.000 1.027 122 K CA 0.625 56.924 56.287 0.021 0.000 1.075 122 K CB -0.125 32.398 32.500 0.038 0.000 0.845 122 K HN 0.429 nan 8.250 nan 0.000 0.529 123 G N 1.799 110.608 108.800 0.015 0.000 2.143 123 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.248 123 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.248 123 G C 0.797 175.711 174.900 0.022 0.000 0.991 123 G CA 0.517 45.625 45.100 0.013 0.000 0.689 123 G HN 0.255 nan 8.290 nan 0.000 0.522 124 E N -0.880 119.346 120.200 0.043 0.000 2.107 124 E HA 0.075 4.421 4.350 -0.006 0.000 0.191 124 E C 1.785 178.406 176.600 0.035 0.000 0.982 124 E CA 0.404 56.854 56.400 0.084 0.000 0.809 124 E CB -0.046 29.773 29.700 0.199 0.000 0.756 124 E HN 0.451 nan 8.360 nan 0.000 0.459 128 E N 0.257 120.344 120.200 -0.188 0.000 2.110 128 E HA -0.110 4.237 4.350 -0.006 0.000 0.193 128 E C 0.798 176.973 176.600 -0.708 0.000 0.988 128 E CA 1.772 57.967 56.400 -0.342 0.000 0.804 128 E CB -0.030 29.631 29.700 -0.065 0.000 0.745 128 E HN 0.509 nan 8.360 nan 0.000 0.458 129 Y N -0.691 119.372 120.300 -0.395 0.000 2.485 129 Y HA 0.239 4.786 4.550 -0.006 0.000 0.260 129 Y C -0.355 175.403 175.900 -0.236 0.000 1.173 129 Y CA 0.298 58.167 58.100 -0.385 0.000 1.252 129 Y CB -0.144 38.074 38.460 -0.404 0.000 1.123 129 Y HN 0.123 nan 8.280 nan 0.000 0.524 130 H N -0.685 118.367 119.070 -0.030 0.000 2.692 130 H HA -0.154 4.398 4.556 -0.006 0.000 0.316 130 H C -0.539 174.774 175.328 -0.025 0.000 1.176 130 H CA 0.019 56.054 56.048 -0.022 0.000 1.142 130 H CB -1.584 28.176 29.762 -0.004 0.000 1.475 130 H HN 0.096 nan 8.280 nan 0.000 0.423 131 I N 1.841 122.382 120.570 -0.048 0.000 2.436 131 I HA -0.041 4.126 4.170 -0.006 0.000 0.289 131 I C 1.350 177.431 176.117 -0.060 0.000 1.083 131 I CA 0.204 61.428 61.300 -0.128 0.000 1.372 131 I CB 0.417 38.158 38.000 -0.431 0.000 1.408 131 I HN 0.436 nan 8.210 nan 0.000 0.516 132 I N 4.090 124.649 120.570 -0.019 0.000 4.323 132 I HA 0.088 4.254 4.170 -0.006 0.000 0.328 132 I C 0.621 176.733 176.117 -0.009 0.000 1.310 132 I CA 0.625 61.922 61.300 -0.004 0.000 1.186 132 I CB 0.206 38.216 38.000 0.017 0.000 1.130 132 I HN 0.386 nan 8.210 nan 0.000 0.411 133 T N 4.533 119.073 114.554 -0.023 0.000 2.876 133 T HA 0.729 5.075 4.350 -0.006 0.000 0.289 133 T C -0.162 174.510 174.700 -0.045 0.000 1.014 133 T CA -0.374 61.712 62.100 -0.022 0.000 0.986 133 T CB 2.747 71.610 68.868 -0.009 0.000 1.021 133 T HN 0.102 nan 8.240 nan 0.000 0.458 134 I N -0.257 120.283 120.570 -0.051 0.000 2.647 134 I HA 0.717 4.883 4.170 -0.006 0.000 0.295 134 I C -3.109 172.982 176.117 -0.043 0.000 1.078 134 I CA -3.230 58.034 61.300 -0.060 0.000 1.048 134 I CB 2.347 40.282 38.000 -0.107 0.000 1.239 134 I HN 0.304 nan 8.210 nan 0.000 0.421 135 P HA 0.368 nan 4.420 nan 0.000 0.275 135 P C -0.857 176.462 177.300 0.031 0.000 1.228 135 P CA -0.078 63.042 63.100 0.034 0.000 0.786 135 P CB 1.071 32.882 31.700 0.185 0.000 0.927 136 T N 1.031 115.600 114.554 0.025 0.000 2.921 136 T HA 0.512 4.859 4.350 -0.006 0.000 0.297 136 T C -0.779 173.932 174.700 0.019 0.000 1.013 136 T CA -0.477 61.596 62.100 -0.046 0.000 0.990 136 T CB 0.940 69.725 68.868 -0.137 0.000 1.023 136 T HN 0.185 nan 8.240 nan 0.000 0.447 137 S N 1.970 117.628 115.700 -0.070 0.000 2.526 137 S HA 0.817 5.283 4.470 -0.006 0.000 0.293 137 S C -1.286 173.272 174.600 -0.070 0.000 1.092 137 S CA -0.741 57.534 58.200 0.125 0.000 0.980 137 S CB 0.872 64.279 63.200 0.345 0.000 1.048 137 S HN 0.531 nan 8.310 nan 0.000 0.483 138 F N 1.277 121.448 119.950 0.369 0.000 2.546 138 F HA 0.541 5.064 4.527 -0.006 0.000 0.320 138 F C -0.235 175.555 175.800 -0.015 0.000 1.076 138 F CA -0.949 57.142 58.000 0.152 0.000 0.928 138 F CB 1.121 40.186 39.000 0.109 0.000 1.189 138 F HN 0.239 nan 8.300 nan 0.000 0.465 139 L N 4.457 125.554 121.223 -0.211 0.000 2.280 139 L HA 0.555 4.891 4.340 -0.006 0.000 0.287 139 L C -1.237 175.586 176.870 -0.078 0.000 1.023 139 L CA -0.488 54.177 54.840 -0.291 0.000 0.819 139 L CB 0.909 42.485 42.059 -0.804 0.000 1.212 139 L HN 0.565 nan 8.230 nan 0.000 0.420 140 L N 4.055 125.291 121.223 0.022 0.000 2.331 140 L HA 0.450 4.786 4.340 -0.006 0.000 0.275 140 L C 0.002 176.889 176.870 0.028 0.000 1.022 140 L CA -0.969 53.900 54.840 0.048 0.000 0.812 140 L CB 1.685 43.805 42.059 0.102 0.000 1.257 140 L HN 0.630 nan 8.230 nan 0.000 0.435 141 N N 0.246 118.959 118.700 0.023 0.000 2.418 141 N HA 0.074 4.810 4.740 -0.006 0.000 0.283 141 N C 0.369 175.903 175.510 0.039 0.000 1.267 141 N CA -0.561 52.502 53.050 0.021 0.000 0.975 141 N CB 0.258 38.751 38.487 0.009 0.000 1.167 141 N HN 0.542 nan 8.380 nan 0.000 0.581 142 E N -0.784 119.436 120.200 0.033 0.000 2.333 142 E HA -0.115 4.231 4.350 -0.006 0.000 0.198 142 E C 0.502 177.125 176.600 0.037 0.000 1.007 142 E CA 0.898 57.321 56.400 0.038 0.000 0.845 142 E CB -0.136 29.583 29.700 0.031 0.000 0.766 142 E HN 0.552 nan 8.360 nan 0.000 0.507 143 K N -0.548 119.871 120.400 0.031 0.000 2.374 143 K HA 0.139 4.455 4.320 -0.006 0.000 0.196 143 K C 0.994 177.614 176.600 0.033 0.000 1.023 143 K CA 0.447 56.749 56.287 0.025 0.000 1.103 143 K CB 0.934 33.443 32.500 0.015 0.000 0.848 143 K HN 0.171 nan 8.250 nan 0.000 0.528 144 G N 2.145 110.978 108.800 0.054 0.000 2.143 144 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.249 144 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.249 144 G C -0.397 174.542 174.900 0.065 0.000 0.981 144 G CA -0.019 45.129 45.100 0.082 0.000 0.665 144 G HN 0.405 nan 8.290 nan 0.000 0.528 145 E N -0.225 119.999 120.200 0.040 0.000 2.354 145 E HA 0.450 4.796 4.350 -0.006 0.000 0.269 145 E C 0.692 177.315 176.600 0.039 0.000 1.036 145 E CA -0.485 55.932 56.400 0.029 0.000 0.876 145 E CB 1.037 30.745 29.700 0.015 0.000 1.009 145 E HN 0.378 nan 8.360 nan 0.000 0.416 146 I N 3.322 123.918 120.570 0.044 0.000 2.363 146 I HA -0.015 4.151 4.170 -0.006 0.000 0.292 146 I C 1.080 177.214 176.117 0.028 0.000 1.075 146 I CA 0.270 61.610 61.300 0.067 0.000 1.333 146 I CB 0.421 38.492 38.000 0.119 0.000 1.415 146 I HN 0.622 nan 8.210 nan 0.000 0.502 147 E N 5.027 125.210 120.200 -0.028 0.000 2.102 147 E HA 0.062 4.408 4.350 -0.006 0.000 0.190 147 E C -0.065 176.457 176.600 -0.130 0.000 0.971 147 E CA 0.673 57.023 56.400 -0.084 0.000 0.821 147 E CB 0.416 30.036 29.700 -0.134 0.000 0.777 147 E HN 0.456 nan 8.360 nan 0.000 0.460 148 K N 1.041 121.299 120.400 -0.237 0.000 2.422 148 K HA 0.424 4.740 4.320 -0.006 0.000 0.251 148 K C -0.874 175.676 176.600 -0.084 0.000 0.933 148 K CA -0.401 55.718 56.287 -0.280 0.000 0.798 148 K CB 2.236 34.230 32.500 -0.844 0.000 1.238 148 K HN -0.162 nan 8.250 nan 0.000 0.428 149 T N 1.805 116.420 114.554 0.101 0.000 2.848 149 T HA 0.361 4.707 4.350 -0.006 0.000 0.285 149 T C -0.728 174.070 174.700 0.163 0.000 0.995 149 T CA -0.767 61.409 62.100 0.126 0.000 0.970 149 T CB 1.569 70.544 68.868 0.178 0.000 0.976 149 T HN 0.139 nan 8.240 nan 0.000 0.441 150 K N 3.649 124.122 120.400 0.121 0.000 2.545 150 K HA 0.473 4.789 4.320 -0.006 0.000 0.252 150 K C -1.147 175.442 176.600 -0.018 0.000 0.948 150 K CA -0.584 55.764 56.287 0.102 0.000 0.827 150 K CB 1.061 33.629 32.500 0.112 0.000 1.128 150 K HN 0.636 nan 8.250 nan 0.000 0.429 151 I N 3.038 123.600 120.570 -0.013 0.000 2.321 151 I HA 0.451 4.617 4.170 -0.006 0.000 0.291 151 I C 0.751 176.864 176.117 -0.008 0.000 0.998 151 I CA -0.107 61.181 61.300 -0.020 0.000 1.227 151 I CB 1.279 39.274 38.000 -0.009 0.000 1.368 151 I HN 0.805 nan 8.210 nan 0.000 0.466 152 G N 6.671 115.471 108.800 0.000 0.000 2.541 152 G HA2 -0.074 3.882 3.960 -0.006 0.000 0.686 152 G HA3 -0.074 3.882 3.960 -0.006 0.000 0.686 152 G C -3.150 171.753 174.900 0.004 0.000 1.286 152 G CA -1.237 43.864 45.100 0.002 0.000 0.894 152 G HN 0.393 nan 8.290 nan 0.000 0.575 156 A N 0.278 122.894 122.820 -0.340 0.000 2.032 156 A HA -0.055 4.261 4.320 -0.006 0.000 0.221 156 A C 2.054 179.484 177.584 -0.257 0.000 1.165 156 A CA 2.468 54.329 52.037 -0.293 0.000 0.645 156 A CB -0.987 17.948 19.000 -0.107 0.000 0.807 156 A HN 0.928 nan 8.150 nan 0.000 0.453 157 E N -0.078 119.987 120.200 -0.225 0.000 2.076 157 E HA -0.115 4.232 4.350 -0.006 0.000 0.190 157 E C 2.170 178.624 176.600 -0.244 0.000 0.979 157 E CA 1.393 57.687 56.400 -0.176 0.000 0.807 157 E CB -0.284 29.338 29.700 -0.130 0.000 0.761 157 E HN 0.728 nan 8.360 nan 0.000 0.454 158 Q N -0.241 119.350 119.800 -0.350 0.000 2.119 158 Q HA -0.090 4.246 4.340 -0.006 0.000 0.201 158 Q C 2.280 177.881 176.000 -0.665 0.000 0.972 158 Q CA 1.125 56.648 55.803 -0.467 0.000 0.847 158 Q CB -0.077 28.338 28.738 -0.538 0.000 0.903 158 Q HN 0.305 nan 8.270 nan 0.000 0.433 159 L N 0.758 121.513 121.223 -0.780 0.000 2.046 159 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 159 L C 2.566 179.084 176.870 -0.586 0.000 1.077 159 L CA 1.249 55.488 54.840 -1.002 0.000 0.747 159 L CB -0.371 40.654 42.059 -1.724 0.000 0.896 159 L HN 0.162 nan 8.230 nan 0.000 0.432 160 K N -0.071 120.151 120.400 -0.298 0.000 2.057 160 K HA -0.234 4.082 4.320 -0.006 0.000 0.207 160 K C 2.173 178.786 176.600 0.023 0.000 1.049 160 K CA 1.278 57.578 56.287 0.022 0.000 0.931 160 K CB -0.028 32.501 32.500 0.049 0.000 0.714 160 K HN 0.151 nan 8.250 nan 0.000 0.440 161 E N 0.129 120.306 120.200 -0.037 0.000 2.110 161 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 161 E C 1.553 178.262 176.600 0.180 0.000 0.988 161 E CA 1.057 57.480 56.400 0.039 0.000 0.804 161 E CB -0.159 29.540 29.700 -0.002 0.000 0.745 161 E HN 0.404 nan 8.360 nan 0.000 0.458 162 W N 1.059 122.303 121.300 -0.093 0.000 2.421 162 W HA -0.052 4.605 4.660 -0.006 0.000 0.270 162 W C 2.244 178.750 176.519 -0.022 0.000 1.233 162 W CA 1.331 58.636 57.345 -0.067 0.000 1.226 162 W CB -0.823 28.570 29.460 -0.111 0.000 1.121 162 W HN 0.068 nan 8.180 nan 0.000 0.579 163 T N -0.412 114.270 114.554 0.214 0.000 3.014 163 T HA -0.024 4.322 4.350 -0.006 0.000 0.263 163 T C 0.606 175.362 174.700 0.094 0.000 1.078 163 T CA 0.576 62.769 62.100 0.155 0.000 1.135 163 T CB 0.215 69.192 68.868 0.181 0.000 0.895 163 T HN 0.057 nan 8.240 nan 0.000 0.480 164 E N 0.000 120.252 120.200 0.086 0.000 2.725 164 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 164 E CA 0.000 56.433 56.400 0.055 0.000 0.976 164 E CB 0.000 29.729 29.700 0.048 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440