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 2wwp_1_B DATA FIRST_RESID 28 DATA SEQUENCE VSVQPNFQQD KFLGRWFSAG LASNSSWLXX XXXXLSMCKS VVAPATDGGL DATA SEQUENCE NLTSTFLRKN QCETRTMLLQ PAGSLGSYSY RSPHWGSTYS VSVVETDYDQ DATA SEQUENCE YALLYSQGSK GPGEDFRMAT LYSRTQTPRA ELKEKFTAFC KAQGFTEDTI DATA SEQUENCE VFLPQ 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 176.074 176.094 -0.033 0.000 1.182 28 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 28 V CB 0.000 31.838 31.823 0.025 0.000 1.184 29 S N 3.207 118.884 115.700 -0.038 0.000 2.549 29 S HA 0.572 5.040 4.470 -0.003 0.000 0.283 29 S C -0.314 174.269 174.600 -0.029 0.000 1.320 29 S CA -0.141 58.045 58.200 -0.023 0.000 1.058 29 S CB 0.756 63.952 63.200 -0.007 0.000 0.882 29 S HN 0.713 nan 8.310 nan 0.000 0.498 30 V N 5.151 125.034 119.914 -0.052 0.000 2.581 30 V HA 0.363 4.482 4.120 -0.003 0.000 0.303 30 V C 0.047 176.096 176.094 -0.076 0.000 1.041 30 V CA -0.995 61.243 62.300 -0.103 0.000 0.907 30 V CB 1.669 33.407 31.823 -0.141 0.000 0.994 30 V HN 0.926 nan 8.190 nan 0.000 0.442 31 Q N 5.742 125.478 119.800 -0.106 0.000 2.264 31 Q HA 0.080 4.419 4.340 -0.003 0.000 0.296 31 Q C -2.471 173.575 176.000 0.076 0.000 1.103 31 Q CA -0.269 55.529 55.803 -0.009 0.000 0.967 31 Q CB 0.375 29.127 28.738 0.024 0.000 1.090 31 Q HN 0.459 nan 8.270 nan 0.000 0.379 32 P HA 0.020 nan 4.420 nan 0.000 0.269 32 P C -0.756 176.629 177.300 0.141 0.000 1.209 32 P CA 0.160 63.312 63.100 0.087 0.000 0.776 32 P CB 0.458 32.196 31.700 0.064 0.000 0.876 33 N N 0.992 119.769 118.700 0.127 0.000 2.725 33 N HA -0.242 4.496 4.740 -0.003 0.000 0.251 33 N C -0.906 174.718 175.510 0.191 0.000 1.031 33 N CA 0.218 53.344 53.050 0.128 0.000 0.720 33 N CB -1.742 36.800 38.487 0.093 0.000 0.930 33 N HN 0.286 nan 8.380 nan 0.000 0.543 34 F N 0.985 120.982 119.950 0.078 0.000 2.578 34 F HA 0.206 4.731 4.527 -0.004 0.000 0.376 34 F C 0.548 176.420 175.800 0.120 0.000 1.085 34 F CA 0.161 58.241 58.000 0.134 0.000 1.260 34 F CB 0.587 39.614 39.000 0.045 0.000 1.095 34 F HN 0.156 nan 8.300 nan 0.000 0.573 35 Q N 6.831 126.267 119.800 -0.606 0.000 2.560 35 Q HA 0.057 4.395 4.340 -0.003 0.000 0.238 35 Q C 0.933 176.472 176.000 -0.767 0.000 1.079 35 Q CA -0.191 55.257 55.803 -0.592 0.000 0.866 35 Q CB 1.244 29.617 28.738 -0.609 0.000 1.153 35 Q HN 0.924 nan 8.270 nan 0.000 0.530 36 Q N 2.282 121.735 119.800 -0.579 0.000 2.135 36 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 36 Q C 1.133 177.138 176.000 0.008 0.000 0.981 36 Q CA 2.197 57.881 55.803 -0.198 0.000 0.856 36 Q CB 0.422 29.277 28.738 0.194 0.000 0.902 36 Q HN 0.627 nan 8.270 nan 0.000 0.425 37 D N -0.028 120.334 120.400 -0.064 0.000 2.178 37 D HA -0.202 4.436 4.640 -0.003 0.000 0.202 37 D C 1.213 177.490 176.300 -0.037 0.000 0.974 37 D CA 1.111 55.096 54.000 -0.025 0.000 0.841 37 D CB -0.213 40.555 40.800 -0.053 0.000 0.953 37 D HN 0.290 nan 8.370 nan 0.000 0.478 38 K N -0.830 119.477 120.400 -0.154 0.000 2.366 38 K HA -0.012 4.306 4.320 -0.003 0.000 0.198 38 K C 1.532 178.252 176.600 0.200 0.000 1.044 38 K CA 0.132 56.324 56.287 -0.159 0.000 0.973 38 K CB -0.109 32.008 32.500 -0.639 0.000 0.767 38 K HN 0.104 nan 8.250 nan 0.000 0.475 39 F N 1.798 121.859 119.950 0.184 0.000 2.710 39 F HA 0.121 4.646 4.527 -0.002 0.000 0.298 39 F C 0.531 176.620 175.800 0.481 0.000 1.137 39 F CA -0.086 58.210 58.000 0.494 0.000 1.444 39 F CB 0.136 39.421 39.000 0.475 0.000 1.111 39 F HN -0.199 nan 8.300 nan 0.000 0.580 40 L N 0.065 121.435 121.223 0.245 0.000 2.476 40 L HA 0.406 4.744 4.340 -0.003 0.000 0.264 40 L C 1.088 177.939 176.870 -0.031 0.000 1.224 40 L CA 0.422 55.331 54.840 0.116 0.000 0.821 40 L CB -0.530 41.575 42.059 0.077 0.000 1.101 40 L HN 0.352 nan 8.230 nan 0.000 0.488 41 G N 0.658 109.420 108.800 -0.063 0.000 2.472 41 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.205 41 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.205 41 G C -0.756 173.984 174.900 -0.266 0.000 1.270 41 G CA -0.460 44.532 45.100 -0.179 0.000 0.974 41 G HN 0.729 nan 8.290 nan 0.000 0.542 42 R N -0.272 119.995 120.500 -0.388 0.000 2.298 42 R HA 0.530 4.868 4.340 -0.003 0.000 0.310 42 R C -0.801 175.076 176.300 -0.704 0.000 1.068 42 R CA -0.305 55.514 56.100 -0.467 0.000 0.957 42 R CB 0.284 30.340 30.300 -0.408 0.000 1.003 42 R HN 0.491 nan 8.270 nan 0.000 0.454 43 W N 3.960 124.881 121.300 -0.632 0.000 2.902 43 W HA 0.450 5.109 4.660 -0.003 0.000 0.346 43 W C -1.076 174.871 176.519 -0.952 0.000 1.139 43 W CA -0.603 56.345 57.345 -0.662 0.000 1.139 43 W CB 1.354 30.404 29.460 -0.683 0.000 1.439 43 W HN 0.338 nan 8.180 nan 0.000 0.558 44 F N 1.246 121.159 119.950 -0.062 0.000 2.518 44 F HA 0.327 4.852 4.527 -0.003 0.000 0.323 44 F C 0.382 176.085 175.800 -0.161 0.000 1.129 44 F CA -1.257 56.672 58.000 -0.118 0.000 0.920 44 F CB 1.746 40.725 39.000 -0.035 0.000 1.160 44 F HN 0.148 nan 8.300 nan 0.000 0.440 45 S N 1.380 117.071 115.700 -0.016 0.000 2.414 45 S HA 0.507 4.976 4.470 -0.003 0.000 0.290 45 S C 0.526 175.188 174.600 0.103 0.000 1.160 45 S CA -0.119 58.118 58.200 0.061 0.000 1.069 45 S CB 1.076 64.329 63.200 0.089 0.000 1.012 45 S HN 0.813 nan 8.310 nan 0.000 0.510 46 A N 3.364 126.236 122.820 0.087 0.000 2.229 46 A HA 0.705 5.024 4.320 -0.003 0.000 0.211 46 A C 1.012 178.619 177.584 0.038 0.000 1.193 46 A CA 0.226 52.313 52.037 0.082 0.000 0.879 46 A CB 0.056 19.121 19.000 0.109 0.000 0.911 46 A HN 1.308 nan 8.150 nan 0.000 0.492 47 G N -0.751 107.953 108.800 -0.159 0.000 2.632 47 G HA2 0.598 4.557 3.960 -0.003 0.000 0.292 47 G HA3 0.598 4.557 3.960 -0.003 0.000 0.292 47 G C -1.495 173.242 174.900 -0.271 0.000 1.465 47 G CA -0.018 44.903 45.100 -0.299 0.000 0.824 47 G HN 1.095 nan 8.290 nan 0.000 0.509 48 L N -1.829 119.360 121.223 -0.057 0.000 2.540 48 L HA 1.036 5.374 4.340 -0.003 0.000 0.256 48 L C -0.510 176.325 176.870 -0.058 0.000 1.001 48 L CA -1.169 53.696 54.840 0.041 0.000 0.843 48 L CB 1.753 43.776 42.059 -0.059 0.000 1.436 48 L HN 1.553 nan 8.230 nan 0.000 0.410 49 A N 0.962 123.616 122.820 -0.277 0.000 2.422 49 A HA 0.934 5.252 4.320 -0.003 0.000 0.302 49 A C -0.817 176.206 177.584 -0.935 0.000 1.041 49 A CA -0.052 51.602 52.037 -0.638 0.000 0.708 49 A CB 1.780 20.234 19.000 -0.910 0.000 1.257 49 A HN 1.158 nan 8.150 nan 0.000 0.414 50 S N 0.365 115.680 115.700 -0.642 0.000 2.570 50 S HA 0.469 4.937 4.470 -0.003 0.000 0.270 50 S C -0.256 174.262 174.600 -0.138 0.000 1.149 50 S CA -0.240 57.689 58.200 -0.452 0.000 0.837 50 S CB 1.122 64.117 63.200 -0.342 0.000 1.124 50 S HN 1.052 nan 8.310 nan 0.000 0.465 51 N N 1.369 120.044 118.700 -0.042 0.000 2.313 51 N HA 0.094 4.832 4.740 -0.003 0.000 0.207 51 N C -0.221 175.255 175.510 -0.057 0.000 1.141 51 N CA -0.101 52.945 53.050 -0.008 0.000 0.830 51 N CB 0.344 38.829 38.487 -0.003 0.000 1.008 51 N HN 0.325 nan 8.380 nan 0.000 0.481 52 S N -0.147 115.480 115.700 -0.121 0.000 2.566 52 S HA 0.318 4.786 4.470 -0.003 0.000 0.324 52 S C 1.066 175.508 174.600 -0.263 0.000 1.081 52 S CA -0.319 57.756 58.200 -0.209 0.000 1.105 52 S CB 0.851 63.842 63.200 -0.348 0.000 0.981 52 S HN 0.278 nan 8.310 nan 0.000 0.464 53 S N 5.532 121.156 115.700 -0.127 0.000 2.365 53 S HA -0.163 4.305 4.470 -0.003 0.000 0.225 53 S C 1.939 176.530 174.600 -0.014 0.000 1.039 53 S CA 1.185 59.361 58.200 -0.040 0.000 1.033 53 S CB -1.105 62.123 63.200 0.047 0.000 0.887 53 S HN 1.001 nan 8.310 nan 0.000 0.447 54 W N 3.246 124.560 121.300 0.023 0.000 2.363 54 W HA 0.203 4.862 4.660 -0.001 0.000 0.296 54 W C 1.365 177.888 176.519 0.006 0.000 1.212 54 W CA 0.346 57.702 57.345 0.018 0.000 1.260 54 W CB -1.197 28.281 29.460 0.030 0.000 1.131 54 W HN 0.438 nan 8.180 nan 0.000 0.530 63 S N -0.452 115.277 115.700 0.048 0.000 2.667 63 S HA 0.683 5.152 4.470 -0.003 0.000 0.292 63 S C -0.671 173.972 174.600 0.070 0.000 1.126 63 S CA -0.809 57.427 58.200 0.060 0.000 0.881 63 S CB 2.154 65.394 63.200 0.066 0.000 1.132 63 S HN 0.657 nan 8.310 nan 0.000 0.492 64 M N 1.329 120.973 119.600 0.075 0.000 2.239 64 M HA 0.354 4.832 4.480 -0.003 0.000 0.348 64 M C -1.258 175.116 176.300 0.124 0.000 1.239 64 M CA 0.052 55.409 55.300 0.094 0.000 1.114 64 M CB -0.382 32.265 32.600 0.077 0.000 1.641 64 M HN 0.835 nan 8.290 nan 0.000 0.453 65 C N 4.467 123.849 119.300 0.137 0.000 2.561 65 C HA 0.510 4.969 4.460 -0.003 0.000 0.319 65 C C -0.165 174.906 174.990 0.135 0.000 1.198 65 C CA -1.050 58.052 59.018 0.141 0.000 1.665 65 C CB 1.837 29.647 27.740 0.117 0.000 2.258 65 C HN 0.860 nan 8.230 nan 0.000 0.493 66 K N 1.562 122.021 120.400 0.098 0.000 2.234 66 K HA 0.467 4.785 4.320 -0.003 0.000 0.282 66 K C -0.506 175.993 176.600 -0.168 0.000 1.039 66 K CA 0.265 56.487 56.287 -0.107 0.000 0.928 66 K CB 0.544 32.998 32.500 -0.077 0.000 1.039 66 K HN 0.804 nan 8.250 nan 0.000 0.470 67 S N 2.204 117.718 115.700 -0.310 0.000 2.500 67 S HA 0.437 4.905 4.470 -0.003 0.000 0.301 67 S C -1.206 173.278 174.600 -0.194 0.000 1.092 67 S CA -0.823 57.245 58.200 -0.219 0.000 1.030 67 S CB 1.863 64.892 63.200 -0.286 0.000 1.031 67 S HN 0.373 nan 8.310 nan 0.000 0.483 68 V N 3.216 123.070 119.914 -0.100 0.000 2.448 68 V HA 0.463 4.581 4.120 -0.003 0.000 0.295 68 V C -0.504 175.590 176.094 0.001 0.000 1.025 68 V CA -0.681 61.576 62.300 -0.071 0.000 0.859 68 V CB 1.694 33.471 31.823 -0.075 0.000 0.988 68 V HN 0.675 nan 8.190 nan 0.000 0.431 69 V N 4.422 124.362 119.914 0.045 0.000 2.370 69 V HA 0.849 4.967 4.120 -0.003 0.000 0.279 69 V C 0.376 176.512 176.094 0.069 0.000 1.029 69 V CA -0.154 62.197 62.300 0.086 0.000 0.870 69 V CB 1.314 33.218 31.823 0.135 0.000 0.984 69 V HN 1.027 nan 8.190 nan 0.000 0.451 70 A N 7.069 129.928 122.820 0.065 0.000 2.454 70 A HA 0.974 5.292 4.320 -0.003 0.000 0.302 70 A C -3.035 174.594 177.584 0.075 0.000 1.079 70 A CA -2.040 50.031 52.037 0.057 0.000 0.731 70 A CB 1.977 20.995 19.000 0.031 0.000 1.299 70 A HN 0.602 nan 8.150 nan 0.000 0.413 71 P HA 0.366 nan 4.420 nan 0.000 0.268 71 P C -0.378 176.965 177.300 0.071 0.000 1.204 71 P CA 0.291 63.442 63.100 0.085 0.000 0.768 71 P CB 0.916 32.660 31.700 0.073 0.000 0.842 72 A N 2.725 125.593 122.820 0.081 0.000 2.295 72 A HA 0.383 4.701 4.320 -0.003 0.000 0.318 72 A C 1.492 179.118 177.584 0.071 0.000 1.134 72 A CA -0.192 51.889 52.037 0.072 0.000 0.827 72 A CB -0.149 18.900 19.000 0.081 0.000 1.136 72 A HN 0.507 nan 8.150 nan 0.000 0.493 73 T N 0.810 115.400 114.554 0.059 0.000 2.778 73 T HA -0.159 4.190 4.350 -0.003 0.000 0.269 73 T C 1.157 175.893 174.700 0.059 0.000 1.050 73 T CA 2.112 64.244 62.100 0.052 0.000 1.137 73 T CB -0.339 68.555 68.868 0.044 0.000 0.860 73 T HN 0.885 nan 8.240 nan 0.000 0.468 74 D N 0.262 120.704 120.400 0.070 0.000 2.336 74 D HA 0.184 4.823 4.640 -0.003 0.000 0.229 74 D C 1.470 177.824 176.300 0.090 0.000 1.061 74 D CA 0.717 54.762 54.000 0.075 0.000 0.875 74 D CB -0.708 40.140 40.800 0.079 0.000 0.904 74 D HN 0.448 nan 8.370 nan 0.000 0.525 75 G N -1.106 107.753 108.800 0.097 0.000 2.199 75 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.254 75 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.254 75 G C 0.720 175.724 174.900 0.174 0.000 0.982 75 G CA 0.260 45.429 45.100 0.115 0.000 0.632 75 G HN 0.807 nan 8.290 nan 0.000 0.529 76 G N -0.676 108.238 108.800 0.191 0.000 2.829 76 G HA2 0.692 4.650 3.960 -0.003 0.000 0.173 76 G HA3 0.692 4.650 3.960 -0.003 0.000 0.173 76 G C -0.146 174.858 174.900 0.174 0.000 1.476 76 G CA -0.484 44.782 45.100 0.276 0.000 1.072 76 G HN 0.790 nan 8.290 nan 0.000 0.577 77 L N 0.122 121.382 121.223 0.063 0.000 2.401 77 L HA 0.398 4.737 4.340 -0.003 0.000 0.266 77 L C -1.064 175.812 176.870 0.010 0.000 0.991 77 L CA -1.009 53.840 54.840 0.015 0.000 0.818 77 L CB 2.314 44.319 42.059 -0.089 0.000 1.321 77 L HN 0.281 nan 8.230 nan 0.000 0.413 78 N N 2.742 121.463 118.700 0.035 0.000 2.422 78 N HA 0.380 5.118 4.740 -0.003 0.000 0.266 78 N C -1.126 174.396 175.510 0.021 0.000 1.007 78 N CA -0.404 52.663 53.050 0.029 0.000 0.941 78 N CB 2.329 40.838 38.487 0.037 0.000 1.115 78 N HN 0.309 nan 8.380 nan 0.000 0.492 79 L N 2.810 124.035 121.223 0.002 0.000 2.277 79 L HA 0.381 4.719 4.340 -0.003 0.000 0.284 79 L C -0.437 176.434 176.870 0.003 0.000 1.028 79 L CA -0.138 54.706 54.840 0.007 0.000 0.835 79 L CB 0.789 42.839 42.059 -0.014 0.000 1.215 79 L HN 0.335 nan 8.230 nan 0.000 0.425 80 T N 3.252 117.809 114.554 0.005 0.000 2.756 80 T HA 0.537 4.885 4.350 -0.003 0.000 0.290 80 T C -0.179 174.519 174.700 -0.003 0.000 0.985 80 T CA -0.345 61.757 62.100 0.004 0.000 0.955 80 T CB 0.915 69.782 68.868 -0.002 0.000 0.930 80 T HN 0.602 nan 8.240 nan 0.000 0.451 81 S N 2.291 118.006 115.700 0.026 0.000 2.568 81 S HA 0.818 5.286 4.470 -0.003 0.000 0.302 81 S C 0.175 174.825 174.600 0.083 0.000 1.082 81 S CA -0.942 57.285 58.200 0.046 0.000 1.009 81 S CB 1.648 64.894 63.200 0.078 0.000 1.069 81 S HN 0.855 nan 8.310 nan 0.000 0.500 82 T N 0.142 114.747 114.554 0.085 0.000 2.893 82 T HA 0.843 5.191 4.350 -0.003 0.000 0.291 82 T C -0.822 173.987 174.700 0.180 0.000 1.028 82 T CA -0.819 61.315 62.100 0.057 0.000 0.995 82 T CB 0.934 69.793 68.868 -0.014 0.000 1.051 82 T HN 0.554 nan 8.240 nan 0.000 0.470 83 F N -0.603 119.363 119.950 0.026 0.000 2.626 83 F HA 0.840 5.365 4.527 -0.003 0.000 0.311 83 F C -0.838 174.981 175.800 0.031 0.000 1.088 83 F CA -1.898 56.123 58.000 0.034 0.000 0.949 83 F CB 0.674 39.698 39.000 0.041 0.000 1.322 83 F HN 0.730 nan 8.300 nan 0.000 0.461 84 L N 2.045 123.368 121.223 0.168 0.000 2.292 84 L HA 0.864 5.202 4.340 -0.003 0.000 0.284 84 L C -0.332 176.635 176.870 0.161 0.000 1.065 84 L CA -0.840 54.042 54.840 0.071 0.000 0.806 84 L CB 0.995 43.100 42.059 0.078 0.000 1.175 84 L HN 0.943 nan 8.230 nan 0.000 0.431 85 R N 3.159 123.695 120.500 0.060 0.000 2.502 85 R HA 0.512 4.851 4.340 -0.003 0.000 0.300 85 R C 0.342 176.670 176.300 0.047 0.000 0.984 85 R CA -0.340 55.825 56.100 0.109 0.000 0.882 85 R CB 0.948 31.347 30.300 0.164 0.000 1.180 85 R HN 1.045 nan 8.270 nan 0.000 0.444 86 K N 1.223 121.654 120.400 0.051 0.000 1.902 86 K HA -0.317 4.001 4.320 -0.003 0.000 0.144 86 K C 0.272 176.883 176.600 0.018 0.000 0.912 86 K CA 2.163 58.468 56.287 0.031 0.000 0.315 86 K CB -0.877 31.637 32.500 0.025 0.000 0.723 86 K HN 0.654 nan 8.250 nan 0.000 0.785 87 N N 2.306 121.010 118.700 0.006 0.000 2.203 87 N HA 0.001 4.739 4.740 -0.003 0.000 0.207 87 N C -0.394 175.107 175.510 -0.014 0.000 1.130 87 N CA 0.375 53.424 53.050 -0.001 0.000 0.861 87 N CB 0.664 39.151 38.487 -0.001 0.000 1.005 87 N HN 0.409 nan 8.380 nan 0.000 0.507 88 Q N -0.699 119.085 119.800 -0.026 0.000 2.423 88 Q HA 0.493 4.832 4.340 -0.003 0.000 0.278 88 Q C -1.250 174.692 176.000 -0.096 0.000 1.097 88 Q CA -0.732 55.039 55.803 -0.054 0.000 0.809 88 Q CB 1.632 30.337 28.738 -0.056 0.000 1.391 88 Q HN -0.107 nan 8.270 nan 0.000 0.428 89 C N 2.635 121.866 119.300 -0.116 0.000 2.223 89 C HA 0.397 4.856 4.460 -0.003 0.000 0.324 89 C C -0.037 174.797 174.990 -0.261 0.000 1.196 89 C CA -0.516 58.398 59.018 -0.173 0.000 1.628 89 C CB -0.189 27.490 27.740 -0.101 0.000 2.229 89 C HN 0.679 nan 8.230 nan 0.000 0.486 90 E N 1.811 121.702 120.200 -0.514 0.000 2.343 90 E HA 0.352 4.700 4.350 -0.003 0.000 0.269 90 E C -0.113 176.236 176.600 -0.419 0.000 1.047 90 E CA 0.262 56.314 56.400 -0.580 0.000 0.874 90 E CB 1.104 30.147 29.700 -1.095 0.000 1.033 90 E HN 0.575 nan 8.360 nan 0.000 0.409 91 T N 3.475 117.912 114.554 -0.194 0.000 2.824 91 T HA 0.513 4.861 4.350 -0.003 0.000 0.282 91 T C -0.154 174.559 174.700 0.022 0.000 0.993 91 T CA -0.923 61.139 62.100 -0.064 0.000 0.967 91 T CB 1.237 70.077 68.868 -0.047 0.000 0.960 91 T HN 0.083 nan 8.240 nan 0.000 0.441 92 R N 1.738 122.286 120.500 0.079 0.000 2.750 92 R HA 0.719 5.058 4.340 -0.003 0.000 0.281 92 R C -0.915 175.423 176.300 0.062 0.000 0.972 92 R CA -0.790 55.372 56.100 0.102 0.000 0.912 92 R CB 1.944 32.347 30.300 0.171 0.000 1.187 92 R HN 0.578 nan 8.270 nan 0.000 0.464 93 T N 2.722 117.308 114.554 0.054 0.000 2.841 93 T HA 0.540 4.888 4.350 -0.003 0.000 0.285 93 T C 0.024 174.751 174.700 0.044 0.000 0.991 93 T CA -0.575 61.547 62.100 0.038 0.000 0.966 93 T CB 1.407 70.299 68.868 0.040 0.000 0.962 93 T HN 0.282 nan 8.240 nan 0.000 0.438 94 M N 3.292 122.889 119.600 -0.005 0.000 2.294 94 M HA 0.475 4.953 4.480 -0.003 0.000 0.335 94 M C -0.987 175.329 176.300 0.027 0.000 1.079 94 M CA -1.053 54.222 55.300 -0.042 0.000 0.982 94 M CB 1.924 34.295 32.600 -0.382 0.000 1.651 94 M HN 0.346 nan 8.290 nan 0.000 0.437 95 L N 5.375 126.704 121.223 0.176 0.000 2.260 95 L HA 0.457 4.796 4.340 -0.003 0.000 0.289 95 L C -1.288 175.706 176.870 0.205 0.000 1.057 95 L CA 0.016 54.950 54.840 0.156 0.000 0.811 95 L CB 0.413 42.565 42.059 0.155 0.000 1.184 95 L HN 0.629 nan 8.230 nan 0.000 0.429 96 L N 6.116 127.391 121.223 0.087 0.000 2.270 96 L HA 0.394 4.732 4.340 -0.003 0.000 0.286 96 L C 0.070 177.057 176.870 0.194 0.000 1.059 96 L CA -0.353 54.538 54.840 0.085 0.000 0.839 96 L CB 0.690 42.609 42.059 -0.233 0.000 1.221 96 L HN 0.656 nan 8.230 nan 0.000 0.431 97 Q N 4.409 124.363 119.800 0.257 0.000 2.293 97 Q HA 0.282 4.620 4.340 -0.003 0.000 0.251 97 Q C -2.224 173.955 176.000 0.298 0.000 0.930 97 Q CA -1.976 53.970 55.803 0.238 0.000 0.893 97 Q CB 0.718 29.552 28.738 0.160 0.000 1.215 97 Q HN 0.320 nan 8.270 nan 0.000 0.425 98 P HA -0.080 nan 4.420 nan 0.000 0.264 98 P C -0.736 176.576 177.300 0.020 0.000 1.183 98 P CA 0.388 63.540 63.100 0.087 0.000 0.763 98 P CB 0.609 32.349 31.700 0.066 0.000 0.807 99 A N 2.840 125.612 122.820 -0.080 0.000 2.535 99 A HA 0.524 4.842 4.320 -0.003 0.000 0.273 99 A C 1.422 178.970 177.584 -0.061 0.000 1.267 99 A CA 0.466 52.476 52.037 -0.045 0.000 0.940 99 A CB -0.856 18.123 19.000 -0.035 0.000 1.101 99 A HN 0.674 nan 8.150 nan 0.000 0.521 100 G N -1.314 107.442 108.800 -0.072 0.000 2.195 100 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.224 100 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.224 100 G C 0.122 174.985 174.900 -0.062 0.000 0.990 100 G CA 0.181 45.251 45.100 -0.050 0.000 0.639 100 G HN 0.935 nan 8.290 nan 0.000 0.514 101 S N 0.111 115.748 115.700 -0.105 0.000 2.541 101 S HA 0.664 5.133 4.470 -0.003 0.000 0.280 101 S C -0.006 174.497 174.600 -0.162 0.000 1.112 101 S CA -0.801 57.339 58.200 -0.101 0.000 0.925 101 S CB 1.948 65.094 63.200 -0.091 0.000 1.067 101 S HN 0.478 nan 8.310 nan 0.000 0.479 102 L N 2.537 123.710 121.223 -0.083 0.000 2.513 102 L HA 0.318 4.656 4.340 -0.003 0.000 0.272 102 L C 1.446 178.204 176.870 -0.187 0.000 1.187 102 L CA 0.780 55.603 54.840 -0.029 0.000 0.895 102 L CB -0.251 41.894 42.059 0.143 0.000 1.147 102 L HN 1.183 nan 8.230 nan 0.000 0.483 103 G N 2.275 110.774 108.800 -0.501 0.000 2.176 103 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 103 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 103 G C 0.235 174.648 174.900 -0.810 0.000 0.986 103 G CA 0.174 44.594 45.100 -1.134 0.000 0.643 103 G HN 0.625 nan 8.290 nan 0.000 0.522 104 S N -0.216 115.016 115.700 -0.781 0.000 2.454 104 S HA 0.859 5.327 4.470 -0.003 0.000 0.306 104 S C -0.599 173.556 174.600 -0.742 0.000 1.100 104 S CA -0.552 57.330 58.200 -0.531 0.000 1.087 104 S CB 0.959 63.991 63.200 -0.280 0.000 1.019 104 S HN 0.415 nan 8.310 nan 0.000 0.480 105 Y N 1.079 121.353 120.300 -0.044 0.000 2.638 105 Y HA 0.663 5.212 4.550 -0.003 0.000 0.339 105 Y C 0.186 176.120 175.900 0.055 0.000 1.084 105 Y CA -0.946 57.160 58.100 0.010 0.000 1.068 105 Y CB 1.962 40.429 38.460 0.011 0.000 1.294 105 Y HN 0.548 nan 8.280 nan 0.000 0.480 106 S N 0.568 116.436 115.700 0.279 0.000 2.538 106 S HA 0.577 5.045 4.470 -0.003 0.000 0.288 106 S C -2.262 172.511 174.600 0.289 0.000 1.108 106 S CA -0.455 57.880 58.200 0.225 0.000 0.971 106 S CB 0.640 63.923 63.200 0.138 0.000 1.041 106 S HN 0.509 nan 8.310 nan 0.000 0.483 107 Y N 3.697 124.095 120.300 0.164 0.000 2.391 107 Y HA 0.725 5.273 4.550 -0.003 0.000 0.341 107 Y C -0.677 175.348 175.900 0.209 0.000 0.965 107 Y CA -0.963 57.234 58.100 0.162 0.000 1.067 107 Y CB 1.140 39.683 38.460 0.139 0.000 1.199 107 Y HN 0.677 nan 8.280 nan 0.000 0.450 108 R N 3.307 123.493 120.500 -0.523 0.000 2.255 108 R HA 0.480 4.818 4.340 -0.003 0.000 0.326 108 R C -1.258 174.568 176.300 -0.790 0.000 0.986 108 R CA -0.279 55.551 56.100 -0.449 0.000 0.847 108 R CB 1.182 31.365 30.300 -0.196 0.000 1.111 108 R HN 0.574 nan 8.270 nan 0.000 0.452 109 S N 6.380 121.837 115.700 -0.405 0.000 2.488 109 S HA 0.376 4.844 4.470 -0.003 0.000 0.310 109 S C -1.867 172.740 174.600 0.012 0.000 1.093 109 S CA -1.763 56.349 58.200 -0.145 0.000 1.129 109 S CB 0.943 64.304 63.200 0.268 0.000 0.989 109 S HN 0.569 nan 8.310 nan 0.000 0.479 110 P HA -0.108 nan 4.420 nan 0.000 0.216 110 P C 0.827 178.184 177.300 0.096 0.000 1.150 110 P CA 1.393 64.497 63.100 0.007 0.000 0.837 110 P CB -0.041 31.652 31.700 -0.013 0.000 0.786 111 H N -3.214 115.836 119.070 -0.032 0.000 2.421 111 H HA -0.080 4.475 4.556 -0.003 0.000 0.298 111 H C 1.044 176.176 175.328 -0.326 0.000 1.087 111 H CA 0.732 56.657 56.048 -0.206 0.000 1.330 111 H CB -0.313 29.275 29.762 -0.289 0.000 1.388 111 H HN 0.266 nan 8.280 nan 0.000 0.526 112 W N -0.116 121.282 121.300 0.164 0.000 3.278 112 W HA 0.256 4.916 4.660 -0.001 0.000 0.308 112 W C 1.247 177.811 176.519 0.075 0.000 1.253 112 W CA 0.370 57.792 57.345 0.129 0.000 1.759 112 W CB 0.535 30.105 29.460 0.184 0.000 1.093 112 W HN 0.132 nan 8.180 nan 0.000 0.648 113 G N 1.495 110.408 108.800 0.190 0.000 2.321 113 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.287 113 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.287 113 G C -0.022 174.913 174.900 0.058 0.000 1.018 113 G CA 0.677 45.834 45.100 0.096 0.000 0.855 113 G HN 0.146 nan 8.290 nan 0.000 0.507 114 S N -1.228 114.501 115.700 0.049 0.000 2.569 114 S HA 0.846 5.314 4.470 -0.003 0.000 0.280 114 S C -0.032 174.422 174.600 -0.244 0.000 1.111 114 S CA -0.090 58.030 58.200 -0.133 0.000 0.887 114 S CB 2.332 65.394 63.200 -0.230 0.000 1.095 114 S HN 1.121 nan 8.310 nan 0.000 0.476 115 T N 0.035 114.362 114.554 -0.378 0.000 2.885 115 T HA 0.792 5.140 4.350 -0.003 0.000 0.285 115 T C -1.424 172.988 174.700 -0.479 0.000 1.019 115 T CA -0.529 61.403 62.100 -0.280 0.000 1.010 115 T CB 0.651 69.445 68.868 -0.125 0.000 1.022 115 T HN 0.482 nan 8.240 nan 0.000 0.466 116 Y N 0.485 120.824 120.300 0.065 0.000 2.477 116 Y HA 0.593 5.141 4.550 -0.004 0.000 0.347 116 Y C 0.549 176.522 175.900 0.121 0.000 0.981 116 Y CA -1.121 57.050 58.100 0.117 0.000 1.033 116 Y CB 2.317 40.889 38.460 0.187 0.000 1.245 116 Y HN 0.898 nan 8.280 nan 0.000 0.455 117 S N 1.763 117.602 115.700 0.232 0.000 2.508 117 S HA 0.787 5.255 4.470 -0.003 0.000 0.284 117 S C -1.175 173.521 174.600 0.161 0.000 1.192 117 S CA -0.438 57.862 58.200 0.167 0.000 1.070 117 S CB 0.801 64.068 63.200 0.112 0.000 1.004 117 S HN 0.442 nan 8.310 nan 0.000 0.493 118 V N 3.643 123.652 119.914 0.158 0.000 2.525 118 V HA 0.575 4.693 4.120 -0.003 0.000 0.299 118 V C -0.435 175.730 176.094 0.120 0.000 1.034 118 V CA -0.626 61.744 62.300 0.116 0.000 0.863 118 V CB 1.815 33.699 31.823 0.101 0.000 0.999 118 V HN 0.997 nan 8.190 nan 0.000 0.423 119 S N 2.978 118.717 115.700 0.065 0.000 2.500 119 S HA 0.569 5.037 4.470 -0.003 0.000 0.301 119 S C -0.358 174.179 174.600 -0.104 0.000 1.092 119 S CA -0.622 57.567 58.200 -0.018 0.000 1.030 119 S CB 2.064 65.279 63.200 0.026 0.000 1.031 119 S HN 0.439 nan 8.310 nan 0.000 0.483 120 V N 4.110 123.846 119.914 -0.297 0.000 2.338 120 V HA 0.087 4.205 4.120 -0.003 0.000 0.255 120 V C 1.166 177.080 176.094 -0.299 0.000 1.082 120 V CA -0.023 62.030 62.300 -0.411 0.000 0.951 120 V CB 0.250 31.593 31.823 -0.800 0.000 1.102 120 V HN 0.858 nan 8.190 nan 0.000 0.489 121 V N 3.336 123.149 119.914 -0.168 0.000 2.379 121 V HA -0.019 4.100 4.120 -0.003 0.000 0.245 121 V C 0.951 176.975 176.094 -0.118 0.000 1.044 121 V CA 1.512 63.754 62.300 -0.098 0.000 1.036 121 V CB -0.129 31.698 31.823 0.007 0.000 0.664 121 V HN 0.918 nan 8.190 nan 0.000 0.453 122 E N -1.291 118.813 120.200 -0.160 0.000 2.321 122 E HA 0.490 4.838 4.350 -0.003 0.000 0.281 122 E C -1.138 175.352 176.600 -0.182 0.000 0.910 122 E CA -0.156 56.184 56.400 -0.100 0.000 0.770 122 E CB 2.273 31.973 29.700 -0.001 0.000 1.225 122 E HN 0.147 nan 8.360 nan 0.000 0.417 123 T N 1.620 115.978 114.554 -0.327 0.000 2.942 123 T HA 0.185 4.534 4.350 -0.003 0.000 0.327 123 T C -1.054 173.200 174.700 -0.744 0.000 1.360 123 T CA -0.478 61.241 62.100 -0.636 0.000 1.055 123 T CB 1.129 69.763 68.868 -0.391 0.000 1.261 123 T HN 0.583 nan 8.240 nan 0.000 0.485 124 D N 1.732 121.655 120.400 -0.794 0.000 2.395 124 D HA 0.120 4.758 4.640 -0.003 0.000 0.213 124 D C 0.722 176.988 176.300 -0.056 0.000 1.110 124 D CA -0.034 53.766 54.000 -0.335 0.000 0.835 124 D CB -0.335 40.389 40.800 -0.127 0.000 0.965 124 D HN 0.679 nan 8.370 nan 0.000 0.505 125 Y N -0.053 120.319 120.300 0.121 0.000 3.035 125 Y HA -0.323 4.225 4.550 -0.002 0.000 0.474 125 Y C 1.162 177.118 175.900 0.093 0.000 1.222 125 Y CA 1.583 59.823 58.100 0.233 0.000 2.575 125 Y CB -1.637 36.898 38.460 0.126 0.000 0.874 125 Y HN 0.174 nan 8.280 nan 0.000 0.516 126 D N -0.661 119.836 120.400 0.161 0.000 2.367 126 D HA 0.064 4.703 4.640 -0.003 0.000 0.207 126 D C 1.754 178.066 176.300 0.020 0.000 1.034 126 D CA 0.962 54.985 54.000 0.039 0.000 0.861 126 D CB 0.227 41.065 40.800 0.062 0.000 0.943 126 D HN 0.545 nan 8.370 nan 0.000 0.515 127 Q N -0.951 118.921 119.800 0.120 0.000 2.519 127 Q HA 0.113 4.452 4.340 -0.003 0.000 0.248 127 Q C 0.045 176.301 176.000 0.427 0.000 0.804 127 Q CA 0.278 56.208 55.803 0.212 0.000 0.979 127 Q CB 1.399 30.297 28.738 0.265 0.000 1.282 127 Q HN 0.375 nan 8.270 nan 0.000 0.558 128 Y N -1.267 119.270 120.300 0.395 0.000 2.597 128 Y HA 0.831 5.378 4.550 -0.005 0.000 0.340 128 Y C -1.714 174.368 175.900 0.302 0.000 1.097 128 Y CA -1.595 56.740 58.100 0.392 0.000 1.037 128 Y CB 1.350 39.924 38.460 0.189 0.000 1.305 128 Y HN -0.046 nan 8.280 nan 0.000 0.463 129 A N 3.270 126.186 122.820 0.160 0.000 2.427 129 A HA 0.725 5.043 4.320 -0.003 0.000 0.298 129 A C -2.026 175.552 177.584 -0.010 0.000 1.036 129 A CA -0.869 51.110 52.037 -0.096 0.000 0.701 129 A CB 1.169 19.962 19.000 -0.346 0.000 1.250 129 A HN 0.805 nan 8.150 nan 0.000 0.412 130 L N 2.755 123.932 121.223 -0.077 0.000 2.287 130 L HA 0.590 4.929 4.340 -0.003 0.000 0.287 130 L C -1.146 175.568 176.870 -0.259 0.000 1.022 130 L CA -0.569 54.120 54.840 -0.252 0.000 0.814 130 L CB 1.132 42.789 42.059 -0.670 0.000 1.217 130 L HN 0.574 nan 8.230 nan 0.000 0.420 131 L N 3.613 124.761 121.223 -0.125 0.000 2.342 131 L HA 0.534 4.872 4.340 -0.003 0.000 0.271 131 L C -0.928 176.084 176.870 0.237 0.000 1.008 131 L CA -0.449 54.357 54.840 -0.056 0.000 0.818 131 L CB 1.830 43.737 42.059 -0.254 0.000 1.296 131 L HN 0.289 nan 8.230 nan 0.000 0.427 132 Y N 0.649 121.011 120.300 0.103 0.000 2.406 132 Y HA 0.728 5.279 4.550 0.002 0.000 0.340 132 Y C -0.874 175.070 175.900 0.073 0.000 0.975 132 Y CA -0.554 57.637 58.100 0.152 0.000 1.056 132 Y CB 2.081 40.673 38.460 0.219 0.000 1.210 132 Y HN 0.610 nan 8.280 nan 0.000 0.448 133 S N 5.941 121.258 115.700 -0.637 0.000 2.521 133 S HA 0.566 5.034 4.470 -0.003 0.000 0.295 133 S C -1.470 172.813 174.600 -0.527 0.000 1.098 133 S CA -0.982 56.998 58.200 -0.367 0.000 0.999 133 S CB 1.709 64.846 63.200 -0.106 0.000 1.034 133 S HN 0.648 nan 8.310 nan 0.000 0.483 134 Q N 0.855 120.571 119.800 -0.140 0.000 2.379 134 Q HA 0.698 5.036 4.340 -0.003 0.000 0.278 134 Q C -0.129 176.018 176.000 0.246 0.000 1.068 134 Q CA -1.250 54.562 55.803 0.014 0.000 0.816 134 Q CB 1.401 30.144 28.738 0.009 0.000 1.387 134 Q HN 0.686 nan 8.270 nan 0.000 0.413 135 G N 0.859 109.844 108.800 0.309 0.000 2.484 135 G HA2 0.244 4.203 3.960 -0.003 0.000 0.235 135 G HA3 0.244 4.203 3.960 -0.003 0.000 0.235 135 G C 0.451 175.336 174.900 -0.024 0.000 1.282 135 G CA 0.233 45.362 45.100 0.048 0.000 0.857 135 G HN 0.782 nan 8.290 nan 0.000 0.571 136 S N -0.376 115.251 115.700 -0.121 0.000 2.665 136 S HA 0.301 4.769 4.470 -0.003 0.000 0.240 136 S C 0.607 175.157 174.600 -0.083 0.000 1.081 136 S CA -0.007 58.155 58.200 -0.064 0.000 0.887 136 S CB 0.650 63.831 63.200 -0.031 0.000 0.805 136 S HN 0.592 nan 8.310 nan 0.000 0.486 137 K N 0.598 120.913 120.400 -0.142 0.000 2.508 137 K HA 0.797 5.115 4.320 -0.003 0.000 0.260 137 K C 0.172 176.694 176.600 -0.130 0.000 0.949 137 K CA -0.464 55.760 56.287 -0.104 0.000 0.834 137 K CB 0.776 33.230 32.500 -0.078 0.000 1.365 137 K HN 1.267 nan 8.250 nan 0.000 0.437 138 G N 1.353 110.113 108.800 -0.067 0.000 2.728 138 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.294 138 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.294 138 G C -2.045 172.849 174.900 -0.009 0.000 1.342 138 G CA -0.245 44.834 45.100 -0.035 0.000 0.866 138 G HN 0.557 nan 8.290 nan 0.000 0.534 139 P HA 0.001 nan 4.420 nan 0.000 0.218 139 P C 1.721 179.074 177.300 0.088 0.000 1.146 139 P CA 2.125 65.279 63.100 0.089 0.000 0.813 139 P CB -0.146 31.651 31.700 0.162 0.000 0.778 140 G N -0.546 108.285 108.800 0.052 0.000 3.181 140 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.219 140 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.219 140 G C 1.254 176.179 174.900 0.043 0.000 1.182 140 G CA -0.150 44.987 45.100 0.062 0.000 0.791 140 G HN 0.269 nan 8.290 nan 0.000 0.537 141 E N 0.593 120.790 120.200 -0.006 0.000 2.160 141 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 141 E C 1.091 177.722 176.600 0.051 0.000 0.991 141 E CA 1.188 57.582 56.400 -0.010 0.000 0.810 141 E CB 0.149 29.840 29.700 -0.015 0.000 0.742 141 E HN 0.284 nan 8.360 nan 0.000 0.466 142 D N -0.393 120.056 120.400 0.080 0.000 2.348 142 D HA -0.038 4.600 4.640 -0.003 0.000 0.211 142 D C 0.172 176.535 176.300 0.105 0.000 0.998 142 D CA 0.056 54.100 54.000 0.072 0.000 0.873 142 D CB -0.186 40.647 40.800 0.055 0.000 0.925 142 D HN 0.120 nan 8.370 nan 0.000 0.524 143 F N 2.337 122.300 119.950 0.022 0.000 2.563 143 F HA 0.127 4.654 4.527 -0.001 0.000 0.363 143 F C 0.390 176.196 175.800 0.010 0.000 1.123 143 F CA 0.095 58.104 58.000 0.014 0.000 1.307 143 F CB 0.407 39.452 39.000 0.075 0.000 1.115 143 F HN -0.335 nan 8.300 nan 0.000 0.592 144 R N 6.807 126.769 120.500 -0.896 0.000 2.604 144 R HA 0.602 4.941 4.340 -0.003 0.000 0.281 144 R C -1.486 174.313 176.300 -0.835 0.000 1.020 144 R CA -1.050 54.660 56.100 -0.649 0.000 0.899 144 R CB 2.289 32.496 30.300 -0.155 0.000 1.205 144 R HN 0.839 nan 8.270 nan 0.000 0.450 145 M N 1.631 120.837 119.600 -0.657 0.000 2.325 145 M HA 0.538 5.016 4.480 -0.003 0.000 0.285 145 M C -1.872 174.242 176.300 -0.310 0.000 1.119 145 M CA -0.401 54.566 55.300 -0.556 0.000 0.959 145 M CB 2.358 34.650 32.600 -0.512 0.000 1.737 145 M HN 0.818 nan 8.290 nan 0.000 0.486 146 A N 2.778 125.416 122.820 -0.303 0.000 2.305 146 A HA 0.887 5.205 4.320 -0.003 0.000 0.322 146 A C -0.772 176.946 177.584 0.223 0.000 1.187 146 A CA -0.390 51.731 52.037 0.139 0.000 0.825 146 A CB 1.127 20.181 19.000 0.091 0.000 1.164 146 A HN 0.743 nan 8.150 nan 0.000 0.498 147 T N 2.138 116.862 114.554 0.283 0.000 2.861 147 T HA 0.499 4.847 4.350 -0.003 0.000 0.287 147 T C -1.024 173.631 174.700 -0.075 0.000 1.003 147 T CA -0.313 61.822 62.100 0.058 0.000 0.977 147 T CB 1.264 70.058 68.868 -0.124 0.000 0.996 147 T HN 0.595 nan 8.240 nan 0.000 0.448 148 L N 3.759 124.703 121.223 -0.465 0.000 2.287 148 L HA 0.614 4.952 4.340 -0.003 0.000 0.287 148 L C -1.726 175.155 176.870 0.019 0.000 1.022 148 L CA -0.546 53.995 54.840 -0.499 0.000 0.814 148 L CB 0.287 41.663 42.059 -1.139 0.000 1.217 148 L HN 0.527 nan 8.230 nan 0.000 0.420 149 Y N 3.001 123.223 120.300 -0.131 0.000 2.377 149 Y HA 0.659 5.208 4.550 -0.002 0.000 0.339 149 Y C 0.170 176.227 175.900 0.262 0.000 1.011 149 Y CA -0.933 57.153 58.100 -0.024 0.000 1.093 149 Y CB 2.158 40.380 38.460 -0.397 0.000 1.201 149 Y HN 0.655 nan 8.280 nan 0.000 0.455 150 S N 3.138 119.158 115.700 0.534 0.000 2.526 150 S HA 0.487 4.955 4.470 -0.003 0.000 0.293 150 S C 0.700 175.604 174.600 0.508 0.000 1.092 150 S CA -0.780 57.727 58.200 0.510 0.000 0.980 150 S CB 1.069 64.452 63.200 0.305 0.000 1.048 150 S HN 0.684 nan 8.310 nan 0.000 0.483 151 R N 1.375 122.029 120.500 0.258 0.000 2.189 151 R HA 0.057 4.395 4.340 -0.003 0.000 0.218 151 R C 1.120 177.548 176.300 0.213 0.000 1.074 151 R CA 0.890 56.973 56.100 -0.028 0.000 0.991 151 R CB -0.816 29.344 30.300 -0.233 0.000 0.883 151 R HN 0.833 nan 8.270 nan 0.000 0.457 152 T N -3.323 111.351 114.554 0.200 0.000 2.940 152 T HA 0.253 4.602 4.350 -0.003 0.000 0.288 152 T C 0.821 175.415 174.700 -0.178 0.000 1.045 152 T CA -0.748 61.377 62.100 0.040 0.000 1.018 152 T CB 2.164 71.021 68.868 -0.018 0.000 1.151 152 T HN -0.031 nan 8.240 nan 0.000 0.529 153 Q N 0.404 119.882 119.800 -0.535 0.000 2.472 153 Q HA 0.108 4.446 4.340 -0.003 0.000 0.208 153 Q C 0.348 176.202 176.000 -0.244 0.000 0.958 153 Q CA 0.630 56.071 55.803 -0.603 0.000 0.932 153 Q CB 0.155 28.464 28.738 -0.714 0.000 1.007 153 Q HN 0.868 nan 8.270 nan 0.000 0.508 154 T N -0.839 113.625 114.554 -0.150 0.000 3.060 154 T HA 0.432 4.781 4.350 -0.003 0.000 0.367 154 T C -2.787 171.893 174.700 -0.034 0.000 1.229 154 T CA -2.213 59.838 62.100 -0.082 0.000 1.104 154 T CB 1.120 69.942 68.868 -0.076 0.000 1.083 154 T HN -0.192 nan 8.240 nan 0.000 0.524 155 P HA 0.205 nan 4.420 nan 0.000 0.271 155 P C 0.443 177.734 177.300 -0.016 0.000 1.220 155 P CA -0.511 62.601 63.100 0.020 0.000 0.768 155 P CB 0.568 32.297 31.700 0.049 0.000 0.848 156 R N 2.370 122.869 120.500 -0.001 0.000 2.738 156 R HA 0.400 4.738 4.340 -0.003 0.000 0.268 156 R C 1.077 177.354 176.300 -0.038 0.000 1.062 156 R CA -0.206 55.883 56.100 -0.019 0.000 1.158 156 R CB -0.057 30.242 30.300 -0.001 0.000 1.046 156 R HN 0.370 nan 8.270 nan 0.000 0.493 157 A N 1.948 124.739 122.820 -0.049 0.000 1.917 157 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 157 A C 1.873 179.433 177.584 -0.039 0.000 1.182 157 A CA 1.993 53.992 52.037 -0.063 0.000 0.633 157 A CB -0.586 18.384 19.000 -0.051 0.000 0.819 157 A HN 0.920 nan 8.150 nan 0.000 0.448 158 E N -0.820 119.367 120.200 -0.022 0.000 2.153 158 E HA -0.122 4.227 4.350 -0.003 0.000 0.194 158 E C 1.803 178.390 176.600 -0.021 0.000 0.988 158 E CA 1.046 57.436 56.400 -0.016 0.000 0.811 158 E CB -0.225 29.466 29.700 -0.015 0.000 0.746 158 E HN 0.547 nan 8.360 nan 0.000 0.466 159 L N 0.904 122.114 121.223 -0.021 0.000 2.131 159 L HA -0.033 4.305 4.340 -0.003 0.000 0.206 159 L C 1.518 178.448 176.870 0.100 0.000 1.087 159 L CA 1.652 56.478 54.840 -0.023 0.000 0.767 159 L CB -0.027 42.029 42.059 -0.005 0.000 0.917 159 L HN -0.109 nan 8.230 nan 0.000 0.441 160 K N -0.269 120.182 120.400 0.085 0.000 2.097 160 K HA -0.182 4.136 4.320 -0.003 0.000 0.206 160 K C 1.902 178.666 176.600 0.272 0.000 1.049 160 K CA 1.821 58.209 56.287 0.170 0.000 0.933 160 K CB -0.148 32.146 32.500 -0.344 0.000 0.717 160 K HN 0.447 nan 8.250 nan 0.000 0.442 161 E N 1.063 121.333 120.200 0.116 0.000 2.051 161 E HA -0.198 4.150 4.350 -0.003 0.000 0.192 161 E C 2.019 178.696 176.600 0.127 0.000 0.991 161 E CA 1.167 57.632 56.400 0.107 0.000 0.799 161 E CB 0.012 29.738 29.700 0.043 0.000 0.748 161 E HN 0.201 nan 8.360 nan 0.000 0.449 162 K N 0.360 120.819 120.400 0.098 0.000 2.032 162 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 162 K C 2.016 178.737 176.600 0.201 0.000 1.048 162 K CA 1.384 57.718 56.287 0.078 0.000 0.927 162 K CB -0.215 32.244 32.500 -0.069 0.000 0.712 162 K HN 0.069 nan 8.250 nan 0.000 0.441 163 F N 1.863 121.889 119.950 0.127 0.000 2.146 163 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 163 F C 2.102 178.025 175.800 0.206 0.000 1.096 163 F CA 1.749 59.871 58.000 0.203 0.000 1.275 163 F CB -0.666 38.456 39.000 0.204 0.000 1.008 163 F HN 0.022 nan 8.300 nan 0.000 0.480 164 T N 0.466 115.119 114.554 0.165 0.000 2.720 164 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 164 T C 2.202 176.879 174.700 -0.040 0.000 1.037 164 T CA 1.592 63.703 62.100 0.019 0.000 1.144 164 T CB -0.811 68.151 68.868 0.157 0.000 0.864 164 T HN 0.347 nan 8.240 nan 0.000 0.444 165 A N 0.803 123.645 122.820 0.036 0.000 1.930 165 A HA 0.038 4.357 4.320 -0.003 0.000 0.217 165 A C 1.997 179.597 177.584 0.026 0.000 1.175 165 A CA 1.147 53.199 52.037 0.026 0.000 0.627 165 A CB -0.849 18.183 19.000 0.053 0.000 0.815 165 A HN 0.498 nan 8.150 nan 0.000 0.443 166 F N 0.546 120.441 119.950 -0.093 0.000 2.134 166 F HA -0.211 4.312 4.527 -0.007 0.000 0.299 166 F C 2.351 178.069 175.800 -0.136 0.000 1.097 166 F CA 1.473 59.418 58.000 -0.091 0.000 1.264 166 F CB -0.823 38.158 39.000 -0.033 0.000 1.001 166 F HN 0.286 nan 8.300 nan 0.000 0.479 167 C N 0.924 119.961 119.300 -0.438 0.000 2.432 167 C HA -0.172 4.287 4.460 -0.003 0.000 0.277 167 C C 2.790 177.656 174.990 -0.206 0.000 1.249 167 C CA 1.504 60.271 59.018 -0.418 0.000 1.725 167 C CB -1.193 26.240 27.740 -0.510 0.000 2.028 167 C HN 0.551 nan 8.230 nan 0.000 0.477 168 K N 1.057 121.351 120.400 -0.177 0.000 2.063 168 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 168 K C 2.063 178.560 176.600 -0.172 0.000 1.048 168 K CA 1.630 57.838 56.287 -0.131 0.000 0.928 168 K CB -0.298 32.152 32.500 -0.084 0.000 0.713 168 K HN 0.422 nan 8.250 nan 0.000 0.442 169 A N 0.562 123.263 122.820 -0.197 0.000 1.972 169 A HA -0.143 4.176 4.320 -0.003 0.000 0.219 169 A C 1.666 179.064 177.584 -0.309 0.000 1.169 169 A CA 1.252 53.163 52.037 -0.209 0.000 0.635 169 A CB -0.213 18.696 19.000 -0.153 0.000 0.810 169 A HN 0.353 nan 8.150 nan 0.000 0.446 170 Q N -1.365 118.179 119.800 -0.428 0.000 2.280 170 Q HA 0.228 4.566 4.340 -0.003 0.000 0.202 170 Q C 1.055 176.684 176.000 -0.617 0.000 0.903 170 Q CA 0.641 56.125 55.803 -0.531 0.000 0.948 170 Q CB 0.158 28.539 28.738 -0.594 0.000 1.058 170 Q HN 0.945 nan 8.270 nan 0.000 0.493 171 G N 0.733 109.265 108.800 -0.446 0.000 2.159 171 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.256 171 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.256 171 G C -0.208 174.430 174.900 -0.437 0.000 0.977 171 G CA -0.284 44.566 45.100 -0.415 0.000 0.652 171 G HN 0.272 nan 8.290 nan 0.000 0.531 172 F N 2.576 122.405 119.950 -0.202 0.000 2.427 172 F HA 0.502 5.027 4.527 -0.003 0.000 0.352 172 F C 1.508 177.212 175.800 -0.161 0.000 1.100 172 F CA 0.182 58.070 58.000 -0.187 0.000 1.191 172 F CB 0.921 39.781 39.000 -0.233 0.000 1.128 172 F HN 0.154 nan 8.300 nan 0.000 0.533 173 T N -1.611 112.976 114.554 0.056 0.000 2.882 173 T HA 0.103 4.452 4.350 -0.003 0.000 0.287 173 T C 1.111 175.812 174.700 0.002 0.000 1.014 173 T CA -0.417 61.686 62.100 0.005 0.000 1.049 173 T CB 1.580 70.444 68.868 -0.005 0.000 1.001 173 T HN 0.584 nan 8.240 nan 0.000 0.525 174 E N 1.183 121.378 120.200 -0.009 0.000 2.171 174 E HA -0.235 4.113 4.350 -0.003 0.000 0.197 174 E C 1.671 178.268 176.600 -0.005 0.000 0.997 174 E CA 1.946 58.342 56.400 -0.006 0.000 0.810 174 E CB -1.022 28.682 29.700 0.008 0.000 0.738 174 E HN 0.939 nan 8.360 nan 0.000 0.467 175 D N -0.311 120.088 120.400 -0.002 0.000 2.264 175 D HA -0.130 4.509 4.640 -0.003 0.000 0.208 175 D C 1.937 178.229 176.300 -0.014 0.000 0.966 175 D CA 1.757 55.757 54.000 -0.001 0.000 0.864 175 D CB -1.054 39.748 40.800 0.003 0.000 0.933 175 D HN 0.561 nan 8.370 nan 0.000 0.499 176 T N -2.243 112.296 114.554 -0.026 0.000 3.081 176 T HA 0.209 4.557 4.350 -0.003 0.000 0.250 176 T C 0.982 175.605 174.700 -0.128 0.000 1.100 176 T CA -0.470 61.594 62.100 -0.060 0.000 1.038 176 T CB -0.393 68.460 68.868 -0.025 0.000 0.962 176 T HN 0.085 nan 8.240 nan 0.000 0.516 177 I N 2.430 122.927 120.570 -0.121 0.000 2.416 177 I HA 0.372 4.541 4.170 -0.003 0.000 0.288 177 I C -0.723 175.301 176.117 -0.155 0.000 1.051 177 I CA -0.769 60.418 61.300 -0.188 0.000 1.375 177 I CB 1.376 39.257 38.000 -0.198 0.000 1.407 177 I HN -0.034 nan 8.210 nan 0.000 0.516 178 V N 7.284 127.081 119.914 -0.194 0.000 2.483 178 V HA 0.352 4.471 4.120 -0.003 0.000 0.297 178 V C -0.461 175.504 176.094 -0.214 0.000 1.027 178 V CA -0.629 61.597 62.300 -0.124 0.000 0.855 178 V CB 1.429 33.216 31.823 -0.061 0.000 0.995 178 V HN 0.337 nan 8.190 nan 0.000 0.424 179 F N 4.694 124.692 119.950 0.081 0.000 2.420 179 F HA 0.509 5.033 4.527 -0.004 0.000 0.352 179 F C 0.372 176.191 175.800 0.032 0.000 1.108 179 F CA -0.509 57.527 58.000 0.059 0.000 1.162 179 F CB 1.027 40.063 39.000 0.060 0.000 1.118 179 F HN 0.230 nan 8.300 nan 0.000 0.510 180 L N 6.533 127.862 121.223 0.177 0.000 2.260 180 L HA 0.367 4.705 4.340 -0.003 0.000 0.289 180 L C -2.124 174.807 176.870 0.102 0.000 1.057 180 L CA -1.995 52.909 54.840 0.107 0.000 0.811 180 L CB 0.533 42.635 42.059 0.072 0.000 1.184 180 L HN 0.354 nan 8.230 nan 0.000 0.429 181 P HA 0.098 nan 4.420 nan 0.000 0.278 181 P C -0.813 176.505 177.300 0.030 0.000 1.238 181 P CA -0.505 62.626 63.100 0.050 0.000 0.794 181 P CB 1.208 32.934 31.700 0.045 0.000 0.955 182 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 182 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 182 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 182 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481