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 2idr_1_A DATA FIRST_RESID 39 DATA SEQUENCE AHPLENAWTF WFDNPQGKSR QVAWGSTIHP IHTFSTVEDF WGLYNNIHNP DATA SEQUENCE SKLNVGADFH CFKNKIEPKW EDPIcANGGK WTISCGRGKS DTFWLHTLLA DATA SEQUENCE MIGEQFDFGD EIcGAVVSVR QKQERVAIWT KNAANEAAQI SIGKQWKEFL DATA SEQUENCE DYKDSIGFIV HEDAKRSDKG PKNRYTV 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.589 177.584 0.009 0.000 1.274 39 A CA 0.000 52.100 52.037 0.106 0.000 0.836 39 A CB 0.000 19.099 19.000 0.164 0.000 0.831 40 H N 1.287 120.414 119.070 0.095 0.000 2.685 40 H HA 0.492 5.046 4.556 -0.003 0.000 0.286 40 H C -2.435 172.954 175.328 0.101 0.000 1.102 40 H CA -1.496 54.605 56.048 0.089 0.000 1.254 40 H CB 0.459 30.277 29.762 0.093 0.000 1.397 40 H HN 0.415 nan 8.280 nan 0.000 0.473 41 P HA 0.021 nan 4.420 nan 0.000 0.271 41 P C -0.211 177.172 177.300 0.139 0.000 1.216 41 P CA -0.166 63.015 63.100 0.135 0.000 0.776 41 P CB 1.491 33.242 31.700 0.085 0.000 0.881 42 L N 1.726 123.040 121.223 0.151 0.000 2.439 42 L HA 0.223 4.562 4.340 -0.003 0.000 0.259 42 L C 2.265 179.210 176.870 0.124 0.000 1.129 42 L CA -0.367 54.563 54.840 0.150 0.000 0.803 42 L CB 0.278 42.465 42.059 0.213 0.000 1.161 42 L HN 0.458 nan 8.230 nan 0.000 0.462 43 E N 0.669 120.944 120.200 0.125 0.000 2.077 43 E HA -0.118 4.230 4.350 -0.003 0.000 0.193 43 E C 0.057 176.693 176.600 0.059 0.000 0.989 43 E CA 1.024 57.477 56.400 0.089 0.000 0.800 43 E CB 0.383 30.140 29.700 0.096 0.000 0.746 43 E HN 0.549 nan 8.360 nan 0.000 0.452 44 N N -1.141 117.610 118.700 0.084 0.000 2.405 44 N HA 0.387 5.125 4.740 -0.003 0.000 0.285 44 N C -1.400 174.021 175.510 -0.148 0.000 1.262 44 N CA -0.305 52.688 53.050 -0.095 0.000 0.773 44 N CB 1.805 40.120 38.487 -0.287 0.000 1.490 44 N HN 0.066 nan 8.380 nan 0.000 0.486 45 A N 0.282 122.924 122.820 -0.297 0.000 2.316 45 A HA 0.672 4.991 4.320 -0.003 0.000 0.284 45 A C -1.264 175.945 177.584 -0.625 0.000 1.115 45 A CA -0.214 51.653 52.037 -0.284 0.000 0.812 45 A CB 0.175 19.068 19.000 -0.178 0.000 1.064 45 A HN 0.583 nan 8.150 nan 0.000 0.489 46 W N -0.430 120.506 121.300 -0.607 0.000 2.882 46 W HA 0.632 5.291 4.660 -0.003 0.000 0.345 46 W C -0.357 175.800 176.519 -0.603 0.000 1.125 46 W CA -0.162 56.781 57.345 -0.670 0.000 1.167 46 W CB 2.109 30.991 29.460 -0.965 0.000 1.431 46 W HN 0.551 nan 8.180 nan 0.000 0.543 47 T N 2.321 116.877 114.554 0.002 0.000 2.879 47 T HA 0.493 4.841 4.350 -0.003 0.000 0.290 47 T C -1.436 173.456 174.700 0.319 0.000 0.993 47 T CA -0.477 61.746 62.100 0.205 0.000 0.975 47 T CB 0.721 69.751 68.868 0.270 0.000 0.981 47 T HN -0.013 nan 8.240 nan 0.000 0.439 48 F N 3.332 123.516 119.950 0.390 0.000 2.425 48 F HA 0.783 5.309 4.527 -0.003 0.000 0.331 48 F C -0.471 175.307 175.800 -0.036 0.000 1.085 48 F CA -1.263 56.834 58.000 0.163 0.000 1.028 48 F CB 1.329 40.454 39.000 0.209 0.000 1.177 48 F HN 0.706 nan 8.300 nan 0.000 0.487 49 W N 3.592 124.750 121.300 -0.238 0.000 3.363 49 W HA 0.708 5.367 4.660 -0.002 0.000 0.306 49 W C -2.718 173.441 176.519 -0.599 0.000 1.253 49 W CA -1.992 55.034 57.345 -0.531 0.000 1.195 49 W CB 0.306 29.675 29.460 -0.152 0.000 1.366 49 W HN 0.288 nan 8.180 nan 0.000 0.551 50 F N 2.678 122.789 119.950 0.268 0.000 2.493 50 F HA 0.323 4.848 4.527 -0.003 0.000 0.329 50 F C -0.091 175.772 175.800 0.106 0.000 1.126 50 F CA -0.894 57.149 58.000 0.071 0.000 0.937 50 F CB 1.789 40.587 39.000 -0.337 0.000 1.146 50 F HN 0.337 nan 8.300 nan 0.000 0.442 51 D N 3.059 123.587 120.400 0.213 0.000 2.485 51 D HA 0.137 4.775 4.640 -0.003 0.000 0.221 51 D C -0.833 175.577 176.300 0.184 0.000 1.112 51 D CA -0.323 53.614 54.000 -0.105 0.000 0.911 51 D CB 0.104 40.781 40.800 -0.205 0.000 1.019 51 D HN 0.363 nan 8.370 nan 0.000 0.516 52 N N 4.759 123.601 118.700 0.236 0.000 2.426 52 N HA 0.164 4.902 4.740 -0.003 0.000 0.257 52 N C -1.455 174.149 175.510 0.157 0.000 1.002 52 N CA -1.127 52.046 53.050 0.206 0.000 0.942 52 N CB 1.946 40.564 38.487 0.217 0.000 1.112 52 N HN 0.327 nan 8.380 nan 0.000 0.499 53 P HA -0.158 nan 4.420 nan 0.000 0.214 53 P C 0.955 178.305 177.300 0.084 0.000 1.162 53 P CA 1.648 64.806 63.100 0.096 0.000 0.879 53 P CB 0.352 32.092 31.700 0.067 0.000 0.786 54 Q N 0.689 120.530 119.800 0.068 0.000 2.444 54 Q HA 0.255 4.593 4.340 -0.003 0.000 0.206 54 Q C 1.449 177.491 176.000 0.069 0.000 0.948 54 Q CA 0.598 56.435 55.803 0.056 0.000 0.946 54 Q CB -1.406 27.355 28.738 0.037 0.000 1.027 54 Q HN 0.430 nan 8.270 nan 0.000 0.513 55 G N 0.576 109.434 108.800 0.096 0.000 2.321 55 G HA2 0.429 4.388 3.960 -0.003 0.000 0.237 55 G HA3 0.429 4.388 3.960 -0.003 0.000 0.237 55 G C 0.228 175.182 174.900 0.090 0.000 1.282 55 G CA 0.341 45.505 45.100 0.107 0.000 0.886 55 G HN 0.845 nan 8.290 nan 0.000 0.528 56 K N 0.363 120.810 120.400 0.078 0.000 2.098 56 K HA 0.644 4.962 4.320 -0.003 0.000 0.261 56 K C 1.039 177.681 176.600 0.070 0.000 0.987 56 K CA 0.131 56.457 56.287 0.065 0.000 0.916 56 K CB 0.394 32.925 32.500 0.052 0.000 1.039 56 K HN 1.472 nan 8.250 nan 0.000 0.455 57 S N -0.116 115.619 115.700 0.059 0.000 3.749 57 S HA -0.131 4.337 4.470 -0.003 0.000 0.348 57 S C 0.063 174.703 174.600 0.067 0.000 1.045 57 S CA 0.941 59.175 58.200 0.057 0.000 1.051 57 S CB -1.418 61.815 63.200 0.056 0.000 0.898 57 S HN 0.712 nan 8.310 nan 0.000 0.472 58 R N 1.467 122.010 120.500 0.071 0.000 2.538 58 R HA 0.109 4.447 4.340 -0.003 0.000 0.282 58 R C 0.630 176.961 176.300 0.051 0.000 1.009 58 R CA 0.340 56.488 56.100 0.080 0.000 1.063 58 R CB 0.317 30.667 30.300 0.083 0.000 0.945 58 R HN 0.471 nan 8.270 nan 0.000 0.414 59 Q N 2.832 122.657 119.800 0.041 0.000 2.296 59 Q HA 0.141 4.480 4.340 -0.003 0.000 0.263 59 Q C -0.937 175.060 176.000 -0.005 0.000 1.026 59 Q CA -0.319 55.494 55.803 0.017 0.000 0.912 59 Q CB 0.829 29.572 28.738 0.007 0.000 1.198 59 Q HN 0.344 nan 8.270 nan 0.000 0.407 60 V N 3.381 123.300 119.914 0.008 0.000 2.465 60 V HA 0.682 4.800 4.120 -0.003 0.000 0.279 60 V C 0.033 176.144 176.094 0.028 0.000 1.045 60 V CA -0.231 62.072 62.300 0.004 0.000 0.938 60 V CB 0.983 32.811 31.823 0.007 0.000 0.986 60 V HN 0.895 nan 8.190 nan 0.000 0.467 61 A N 4.207 127.046 122.820 0.033 0.000 2.485 61 A HA 0.607 4.925 4.320 -0.003 0.000 0.292 61 A C -0.752 176.920 177.584 0.147 0.000 1.147 61 A CA -0.747 51.355 52.037 0.108 0.000 0.750 61 A CB 1.153 20.214 19.000 0.101 0.000 1.331 61 A HN 0.905 nan 8.150 nan 0.000 0.419 62 W N 1.362 122.680 121.300 0.030 0.000 2.607 62 W HA 0.315 4.974 4.660 -0.002 0.000 0.336 62 W C 1.072 177.588 176.519 -0.006 0.000 1.439 62 W CA 2.017 59.376 57.345 0.023 0.000 1.346 62 W CB 0.002 29.493 29.460 0.051 0.000 1.425 62 W HN 1.588 nan 8.180 nan 0.000 0.565 63 G N 3.797 112.410 108.800 -0.311 0.000 2.179 63 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.257 63 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.257 63 G C -0.026 174.801 174.900 -0.122 0.000 1.010 63 G CA 0.670 45.628 45.100 -0.236 0.000 0.736 63 G HN 1.119 nan 8.290 nan 0.000 0.513 64 S N -2.448 113.199 115.700 -0.088 0.000 2.615 64 S HA 0.784 5.252 4.470 -0.003 0.000 0.269 64 S C -0.820 173.724 174.600 -0.093 0.000 1.161 64 S CA 0.069 58.215 58.200 -0.090 0.000 0.817 64 S CB 2.155 65.294 63.200 -0.102 0.000 1.131 64 S HN 0.752 nan 8.310 nan 0.000 0.467 65 T N 2.161 116.626 114.554 -0.149 0.000 2.792 65 T HA 0.533 4.882 4.350 -0.003 0.000 0.280 65 T C -0.549 173.897 174.700 -0.425 0.000 0.990 65 T CA -0.554 61.426 62.100 -0.200 0.000 0.960 65 T CB 0.592 69.383 68.868 -0.128 0.000 0.939 65 T HN 0.558 nan 8.240 nan 0.000 0.439 66 I N 4.102 124.493 120.570 -0.299 0.000 2.325 66 I HA 0.285 4.453 4.170 -0.003 0.000 0.291 66 I C 0.498 176.440 176.117 -0.293 0.000 1.019 66 I CA -0.565 60.550 61.300 -0.308 0.000 1.302 66 I CB 0.238 38.160 38.000 -0.131 0.000 1.401 66 I HN 0.681 nan 8.210 nan 0.000 0.485 67 H N 6.156 125.194 119.070 -0.054 0.000 2.483 67 H HA 0.347 4.902 4.556 -0.002 0.000 0.338 67 H C -1.970 173.365 175.328 0.012 0.000 1.152 67 H CA -1.684 54.387 56.048 0.038 0.000 1.264 67 H CB 0.650 30.497 29.762 0.142 0.000 1.510 67 H HN 0.405 nan 8.280 nan 0.000 0.530 68 P HA 0.010 nan 4.420 nan 0.000 0.267 68 P C -0.625 176.633 177.300 -0.070 0.000 1.209 68 P CA 0.436 63.597 63.100 0.102 0.000 0.763 68 P CB 0.770 32.661 31.700 0.318 0.000 0.816 69 I N 4.136 124.512 120.570 -0.324 0.000 2.569 69 I HA 0.449 4.617 4.170 -0.003 0.000 0.296 69 I C -0.981 174.778 176.117 -0.596 0.000 1.028 69 I CA -0.802 60.334 61.300 -0.274 0.000 1.082 69 I CB 1.657 39.592 38.000 -0.108 0.000 1.264 69 I HN 0.373 nan 8.210 nan 0.000 0.429 70 H N 4.583 123.792 119.070 0.232 0.000 2.934 70 H HA 0.304 4.858 4.556 -0.003 0.000 0.340 70 H C -1.109 174.442 175.328 0.372 0.000 1.008 70 H CA -0.648 55.572 56.048 0.286 0.000 1.317 70 H CB 2.020 31.978 29.762 0.327 0.000 1.670 70 H HN 0.513 nan 8.280 nan 0.000 0.516 71 T N 4.266 119.042 114.554 0.371 0.000 2.867 71 T HA 0.523 4.871 4.350 -0.003 0.000 0.282 71 T C -0.202 174.728 174.700 0.383 0.000 1.000 71 T CA -0.563 61.702 62.100 0.275 0.000 1.042 71 T CB 0.426 69.368 68.868 0.123 0.000 0.973 71 T HN 0.446 nan 8.240 nan 0.000 0.465 72 F N -0.674 119.416 119.950 0.235 0.000 2.601 72 F HA 0.692 5.217 4.527 -0.003 0.000 0.309 72 F C 0.269 176.200 175.800 0.219 0.000 1.089 72 F CA -1.138 56.998 58.000 0.226 0.000 0.940 72 F CB 1.486 40.645 39.000 0.264 0.000 1.273 72 F HN 0.454 nan 8.300 nan 0.000 0.450 73 S N -0.760 115.127 115.700 0.312 0.000 3.053 73 S HA 0.366 4.834 4.470 -0.003 0.000 0.255 73 S C -0.296 174.458 174.600 0.257 0.000 0.976 73 S CA 0.313 58.635 58.200 0.205 0.000 1.159 73 S CB -0.421 62.841 63.200 0.104 0.000 1.110 73 S HN 1.174 nan 8.310 nan 0.000 0.633 74 T N -2.362 112.402 114.554 0.350 0.000 2.896 74 T HA 0.626 4.974 4.350 -0.003 0.000 0.297 74 T C 0.952 175.842 174.700 0.317 0.000 1.108 74 T CA -0.476 61.796 62.100 0.288 0.000 1.004 74 T CB 1.287 70.302 68.868 0.244 0.000 1.159 74 T HN -0.118 nan 8.240 nan 0.000 0.499 75 V N 1.193 121.264 119.914 0.263 0.000 2.343 75 V HA -0.093 4.026 4.120 -0.003 0.000 0.247 75 V C 2.637 178.932 176.094 0.336 0.000 1.051 75 V CA 2.064 64.508 62.300 0.240 0.000 1.036 75 V CB -1.038 30.911 31.823 0.209 0.000 0.654 75 V HN 0.923 nan 8.190 nan 0.000 0.451 76 E N 0.389 120.777 120.200 0.314 0.000 2.058 76 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 76 E C 1.957 178.704 176.600 0.245 0.000 0.997 76 E CA 1.576 58.153 56.400 0.296 0.000 0.801 76 E CB -0.353 29.483 29.700 0.227 0.000 0.746 76 E HN 0.578 nan 8.360 nan 0.000 0.450 77 D N -0.502 120.033 120.400 0.226 0.000 2.224 77 D HA -0.116 4.522 4.640 -0.003 0.000 0.205 77 D C 1.647 177.946 176.300 -0.001 0.000 0.965 77 D CA 0.427 54.534 54.000 0.179 0.000 0.852 77 D CB -0.223 40.746 40.800 0.281 0.000 0.947 77 D HN 0.155 nan 8.370 nan 0.000 0.494 78 F N 0.165 119.959 119.950 -0.261 0.000 2.102 78 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 78 F C 1.905 177.438 175.800 -0.446 0.000 1.105 78 F CA 1.376 58.885 58.000 -0.819 0.000 1.239 78 F CB -0.665 37.849 39.000 -0.811 0.000 0.991 78 F HN -0.077 nan 8.300 nan 0.000 0.474 79 W N 0.706 121.807 121.300 -0.333 0.000 2.388 79 W HA 0.015 4.674 4.660 -0.003 0.000 0.294 79 W C 2.704 179.082 176.519 -0.235 0.000 1.212 79 W CA 1.048 58.197 57.345 -0.327 0.000 1.271 79 W CB -1.073 28.346 29.460 -0.068 0.000 1.126 79 W HN 0.164 nan 8.180 nan 0.000 0.535 80 G N 0.487 109.317 108.800 0.050 0.000 2.450 80 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.220 80 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.220 80 G C 1.403 176.253 174.900 -0.084 0.000 1.130 80 G CA 1.004 46.110 45.100 0.009 0.000 0.760 80 G HN 0.216 nan 8.290 nan 0.000 0.557 81 L N -1.635 119.486 121.223 -0.170 0.000 2.084 81 L HA 0.111 4.450 4.340 -0.003 0.000 0.202 81 L C 2.499 179.194 176.870 -0.291 0.000 1.074 81 L CA 0.708 55.427 54.840 -0.203 0.000 0.757 81 L CB -0.546 41.454 42.059 -0.099 0.000 0.918 81 L HN 0.204 nan 8.230 nan 0.000 0.444 82 Y N 1.531 121.509 120.300 -0.537 0.000 2.165 82 Y HA -0.250 4.298 4.550 -0.003 0.000 0.286 82 Y C 2.314 178.087 175.900 -0.212 0.000 1.155 82 Y CA 1.639 59.459 58.100 -0.467 0.000 1.164 82 Y CB -0.194 37.789 38.460 -0.795 0.000 0.978 82 Y HN 0.222 nan 8.280 nan 0.000 0.513 83 N N 0.155 118.798 118.700 -0.094 0.000 2.515 83 N HA -0.100 4.638 4.740 -0.003 0.000 0.185 83 N C 0.277 175.673 175.510 -0.189 0.000 1.109 83 N CA 0.696 53.687 53.050 -0.098 0.000 0.903 83 N CB -0.212 38.297 38.487 0.038 0.000 0.969 83 N HN 0.486 nan 8.380 nan 0.000 0.450 84 N N 0.625 119.180 118.700 -0.241 0.000 2.234 84 N HA 0.163 4.902 4.740 -0.003 0.000 0.227 84 N C -0.046 175.238 175.510 -0.376 0.000 1.151 84 N CA 0.023 52.916 53.050 -0.261 0.000 0.865 84 N CB 1.265 39.630 38.487 -0.203 0.000 1.066 84 N HN 0.358 nan 8.380 nan 0.000 0.515 85 I N -3.158 117.145 120.570 -0.444 0.000 2.969 85 I HA 0.449 4.617 4.170 -0.003 0.000 0.307 85 I C -0.495 175.395 176.117 -0.378 0.000 1.149 85 I CA -0.866 60.128 61.300 -0.509 0.000 1.008 85 I CB 1.942 39.538 38.000 -0.673 0.000 1.232 85 I HN -0.199 nan 8.210 nan 0.000 0.435 86 H N 2.719 121.706 119.070 -0.138 0.000 2.615 86 H HA 0.350 4.904 4.556 -0.003 0.000 0.363 86 H C -0.446 174.813 175.328 -0.115 0.000 1.148 86 H CA -0.166 55.808 56.048 -0.125 0.000 1.401 86 H CB 0.753 30.447 29.762 -0.113 0.000 1.461 86 H HN 0.555 nan 8.280 nan 0.000 0.588 87 N N 2.309 121.025 118.700 0.026 0.000 2.483 87 N HA 0.050 4.788 4.740 -0.003 0.000 0.269 87 N C -1.570 173.869 175.510 -0.119 0.000 1.209 87 N CA -1.589 51.470 53.050 0.016 0.000 0.969 87 N CB 0.434 38.965 38.487 0.074 0.000 1.173 87 N HN 0.275 nan 8.380 nan 0.000 0.475 88 P HA -0.194 nan 4.420 nan 0.000 0.217 88 P C 1.218 178.392 177.300 -0.211 0.000 1.151 88 P CA 1.818 64.728 63.100 -0.318 0.000 0.849 88 P CB 0.089 31.620 31.700 -0.281 0.000 0.787 89 S N -1.044 114.582 115.700 -0.123 0.000 2.440 89 S HA -0.130 4.338 4.470 -0.003 0.000 0.238 89 S C 1.464 175.984 174.600 -0.133 0.000 1.010 89 S CA 1.103 59.241 58.200 -0.104 0.000 0.972 89 S CB -0.805 62.360 63.200 -0.059 0.000 0.774 89 S HN 0.245 nan 8.310 nan 0.000 0.501 90 K N 0.383 120.681 120.400 -0.170 0.000 2.399 90 K HA 0.392 4.711 4.320 -0.003 0.000 0.204 90 K C -0.251 176.175 176.600 -0.290 0.000 1.023 90 K CA -0.157 55.980 56.287 -0.249 0.000 1.127 90 K CB 0.283 32.581 32.500 -0.336 0.000 0.856 90 K HN 0.376 nan 8.250 nan 0.000 0.514 91 L N 1.242 122.315 121.223 -0.250 0.000 2.399 91 L HA 0.244 4.582 4.340 -0.003 0.000 0.265 91 L C 0.349 177.113 176.870 -0.177 0.000 1.089 91 L CA -0.879 53.814 54.840 -0.245 0.000 0.802 91 L CB 0.621 42.447 42.059 -0.387 0.000 1.180 91 L HN 0.073 nan 8.230 nan 0.000 0.454 92 N N -0.133 118.490 118.700 -0.127 0.000 2.476 92 N HA 0.246 4.984 4.740 -0.003 0.000 0.275 92 N C -0.634 174.830 175.510 -0.076 0.000 1.190 92 N CA -0.558 52.441 53.050 -0.085 0.000 0.977 92 N CB 1.682 40.140 38.487 -0.048 0.000 1.200 92 N HN 0.150 nan 8.380 nan 0.000 0.515 93 V N 0.769 120.650 119.914 -0.054 0.000 2.557 93 V HA 0.196 4.314 4.120 -0.003 0.000 0.301 93 V C 1.489 177.571 176.094 -0.021 0.000 1.026 93 V CA 1.369 63.645 62.300 -0.040 0.000 1.137 93 V CB 0.045 31.852 31.823 -0.026 0.000 0.917 93 V HN 1.061 nan 8.190 nan 0.000 0.484 94 G N 3.501 112.291 108.800 -0.018 0.000 2.213 94 G HA2 -0.074 3.885 3.960 -0.003 0.000 0.226 94 G HA3 -0.074 3.885 3.960 -0.003 0.000 0.226 94 G C 0.377 175.287 174.900 0.018 0.000 0.992 94 G CA 0.082 45.189 45.100 0.011 0.000 0.632 94 G HN 1.487 nan 8.290 nan 0.000 0.511 95 A N 0.024 122.830 122.820 -0.024 0.000 2.388 95 A HA 0.622 4.940 4.320 -0.003 0.000 0.257 95 A C -0.307 177.241 177.584 -0.061 0.000 1.095 95 A CA 0.554 52.577 52.037 -0.024 0.000 0.791 95 A CB 0.431 19.362 19.000 -0.116 0.000 1.029 95 A HN 0.294 nan 8.150 nan 0.000 0.489 96 D N 0.393 120.824 120.400 0.051 0.000 2.863 96 D HA 0.489 5.127 4.640 -0.003 0.000 0.245 96 D C -1.174 175.220 176.300 0.158 0.000 1.211 96 D CA 0.183 54.164 54.000 -0.031 0.000 0.888 96 D CB 1.091 41.896 40.800 0.008 0.000 1.483 96 D HN 0.441 nan 8.370 nan 0.000 0.533 97 F N 1.568 121.297 119.950 -0.368 0.000 2.443 97 F HA 0.469 4.994 4.527 -0.003 0.000 0.335 97 F C 0.176 175.735 175.800 -0.401 0.000 1.104 97 F CA -0.900 57.014 58.000 -0.142 0.000 1.013 97 F CB 1.386 40.370 39.000 -0.026 0.000 1.136 97 F HN 0.280 nan 8.300 nan 0.000 0.470 98 H N 0.832 119.918 119.070 0.026 0.000 2.637 98 H HA 0.449 5.003 4.556 -0.003 0.000 0.363 98 H C -1.298 173.979 175.328 -0.084 0.000 1.131 98 H CA -1.025 54.879 56.048 -0.240 0.000 1.183 98 H CB 2.039 31.113 29.762 -1.148 0.000 1.637 98 H HN 0.598 nan 8.280 nan 0.000 0.531 99 C N 4.768 124.048 119.300 -0.035 0.000 2.571 99 C HA 0.648 5.106 4.460 -0.003 0.000 0.343 99 C C -1.643 173.214 174.990 -0.223 0.000 1.082 99 C CA -0.574 58.338 59.018 -0.176 0.000 1.339 99 C CB -1.664 25.808 27.740 -0.447 0.000 1.893 99 C HN 0.670 nan 8.230 nan 0.000 0.445 100 F N 3.301 123.263 119.950 0.020 0.000 2.561 100 F HA 0.538 5.064 4.527 -0.002 0.000 0.321 100 F C 0.235 176.046 175.800 0.019 0.000 1.065 100 F CA -0.748 57.315 58.000 0.105 0.000 0.934 100 F CB 1.408 40.442 39.000 0.057 0.000 1.215 100 F HN 0.410 nan 8.300 nan 0.000 0.471 101 K N 1.597 121.912 120.400 -0.143 0.000 2.349 101 K HA 0.112 4.430 4.320 -0.003 0.000 0.288 101 K C 0.532 176.919 176.600 -0.354 0.000 1.058 101 K CA -0.095 55.703 56.287 -0.814 0.000 0.953 101 K CB 0.533 32.422 32.500 -1.019 0.000 0.997 101 K HN 0.590 nan 8.250 nan 0.000 0.477 102 N N 3.372 121.849 118.700 -0.372 0.000 2.137 102 N HA -0.176 4.562 4.740 -0.003 0.000 0.190 102 N C 0.781 176.200 175.510 -0.153 0.000 1.017 102 N CA 1.460 54.397 53.050 -0.188 0.000 0.859 102 N CB 0.043 38.421 38.487 -0.182 0.000 1.002 102 N HN 0.536 nan 8.380 nan 0.000 0.428 103 K N -0.015 120.261 120.400 -0.207 0.000 2.218 103 K HA -0.112 4.206 4.320 -0.003 0.000 0.205 103 K C 0.886 177.437 176.600 -0.081 0.000 1.046 103 K CA 1.042 57.247 56.287 -0.137 0.000 0.933 103 K CB -0.198 32.209 32.500 -0.155 0.000 0.728 103 K HN 0.394 nan 8.250 nan 0.000 0.454 104 I N -1.486 119.043 120.570 -0.068 0.000 3.891 104 I HA 0.137 4.305 4.170 -0.003 0.000 0.331 104 I C 0.067 176.190 176.117 0.010 0.000 1.406 104 I CA -0.406 60.892 61.300 -0.004 0.000 1.139 104 I CB -0.250 37.777 38.000 0.046 0.000 1.056 104 I HN -0.080 nan 8.210 nan 0.000 0.399 105 E N 3.166 123.356 120.200 -0.016 0.000 2.480 105 E HA 0.133 4.481 4.350 -0.003 0.000 0.258 105 E C -1.890 174.698 176.600 -0.020 0.000 0.984 105 E CA -1.299 55.086 56.400 -0.025 0.000 0.930 105 E CB 0.580 30.257 29.700 -0.038 0.000 0.936 105 E HN 0.250 nan 8.360 nan 0.000 0.466 106 P HA 0.131 nan 4.420 nan 0.000 0.277 106 P C -1.058 176.240 177.300 -0.002 0.000 1.271 106 P CA -0.436 62.654 63.100 -0.016 0.000 0.795 106 P CB 0.530 32.211 31.700 -0.032 0.000 1.101 107 K N -0.359 120.049 120.400 0.013 0.000 2.295 107 K HA 0.056 4.374 4.320 -0.003 0.000 0.270 107 K C -0.297 176.354 176.600 0.086 0.000 1.011 107 K CA -0.297 56.022 56.287 0.052 0.000 0.953 107 K CB 0.121 32.649 32.500 0.047 0.000 0.956 107 K HN 0.422 nan 8.250 nan 0.000 0.477 108 W N 3.642 124.900 121.300 -0.071 0.000 2.568 108 W HA -0.250 4.409 4.660 -0.002 0.000 0.341 108 W C 0.192 176.666 176.519 -0.075 0.000 1.009 108 W CA 1.402 58.698 57.345 -0.081 0.000 1.098 108 W CB -0.560 28.857 29.460 -0.071 0.000 1.095 108 W HN 0.879 nan 8.180 nan 0.000 0.566 109 E N 0.523 120.410 120.200 -0.523 0.000 3.870 109 E HA -0.344 4.004 4.350 -0.003 0.000 0.329 109 E C 0.144 176.564 176.600 -0.301 0.000 0.702 109 E CA 1.404 57.460 56.400 -0.573 0.000 1.174 109 E CB -1.115 28.042 29.700 -0.905 0.000 1.619 109 E HN 0.476 nan 8.360 nan 0.000 0.441 110 D N 1.426 121.715 120.400 -0.186 0.000 2.357 110 D HA 0.143 4.781 4.640 -0.003 0.000 0.242 110 D C -1.822 174.418 176.300 -0.100 0.000 1.153 110 D CA -0.996 52.936 54.000 -0.114 0.000 0.918 110 D CB 0.271 41.035 40.800 -0.059 0.000 1.181 110 D HN -0.008 nan 8.370 nan 0.000 0.435 111 P HA 0.149 nan 4.420 nan 0.000 0.272 111 P C -0.154 177.134 177.300 -0.020 0.000 1.223 111 P CA -0.177 62.895 63.100 -0.046 0.000 0.784 111 P CB 0.721 32.391 31.700 -0.051 0.000 0.923 112 I N 1.751 122.329 120.570 0.014 0.000 2.416 112 I HA 0.039 4.208 4.170 -0.003 0.000 0.288 112 I C 0.651 176.882 176.117 0.191 0.000 1.051 112 I CA -0.276 61.055 61.300 0.051 0.000 1.375 112 I CB -0.092 37.843 38.000 -0.107 0.000 1.407 112 I HN 0.479 nan 8.210 nan 0.000 0.516 113 c N 5.585 124.291 118.600 0.177 0.000 3.349 113 c HA -0.204 4.364 4.570 -0.003 0.000 0.275 113 c C 1.993 176.214 174.090 0.218 0.000 1.322 113 c CA 0.429 56.891 56.329 0.222 0.000 2.261 113 c CB -2.614 40.099 42.510 0.338 0.000 1.446 113 c HN 0.997 nan 8.230 nan 0.000 0.533 114 A N 1.627 124.517 122.820 0.117 0.000 1.978 114 A HA -0.201 4.117 4.320 -0.003 0.000 0.220 114 A C 1.791 179.456 177.584 0.135 0.000 1.170 114 A CA 1.904 53.989 52.037 0.080 0.000 0.636 114 A CB -0.476 18.542 19.000 0.030 0.000 0.810 114 A HN 1.023 nan 8.150 nan 0.000 0.448 115 N N -1.180 117.596 118.700 0.126 0.000 2.370 115 N HA 0.257 4.995 4.740 -0.003 0.000 0.198 115 N C 0.842 176.428 175.510 0.126 0.000 1.156 115 N CA 0.400 53.513 53.050 0.104 0.000 0.839 115 N CB 0.140 38.674 38.487 0.078 0.000 0.989 115 N HN 0.327 nan 8.380 nan 0.000 0.468 116 G N -0.545 108.373 108.800 0.195 0.000 3.019 116 G HA2 0.702 4.660 3.960 -0.003 0.000 0.152 116 G HA3 0.702 4.660 3.960 -0.003 0.000 0.152 116 G C -0.196 174.599 174.900 -0.175 0.000 1.320 116 G CA -0.205 44.989 45.100 0.155 0.000 1.013 116 G HN 0.364 nan 8.290 nan 0.000 0.593 117 G N -1.406 107.090 108.800 -0.506 0.000 2.500 117 G HA2 0.573 4.531 3.960 -0.003 0.000 0.299 117 G HA3 0.573 4.531 3.960 -0.003 0.000 0.299 117 G C -1.672 172.526 174.900 -1.169 0.000 1.242 117 G CA -0.085 44.111 45.100 -1.507 0.000 0.859 117 G HN 0.955 nan 8.290 nan 0.000 0.481 118 K N -1.287 118.311 120.400 -1.337 0.000 2.527 118 K HA 0.522 4.840 4.320 -0.003 0.000 0.260 118 K C -2.021 174.337 176.600 -0.404 0.000 0.937 118 K CA -1.008 54.904 56.287 -0.625 0.000 0.826 118 K CB 2.094 34.216 32.500 -0.630 0.000 1.359 118 K HN 0.472 nan 8.250 nan 0.000 0.434 119 W N 1.686 123.046 121.300 0.101 0.000 2.390 119 W HA 0.377 5.035 4.660 -0.003 0.000 0.312 119 W C -0.452 176.250 176.519 0.305 0.000 1.123 119 W CA -0.146 57.370 57.345 0.284 0.000 1.202 119 W CB 2.314 31.978 29.460 0.341 0.000 1.251 119 W HN 0.430 nan 8.180 nan 0.000 0.511 120 T N 4.736 119.629 114.554 0.565 0.000 2.876 120 T HA 0.628 4.977 4.350 -0.003 0.000 0.289 120 T C -0.758 174.161 174.700 0.366 0.000 1.014 120 T CA -0.667 61.700 62.100 0.446 0.000 0.986 120 T CB 1.235 70.243 68.868 0.233 0.000 1.021 120 T HN 0.124 nan 8.240 nan 0.000 0.458 121 I N 1.805 122.537 120.570 0.270 0.000 2.466 121 I HA 0.435 4.604 4.170 -0.003 0.000 0.289 121 I C -0.102 176.070 176.117 0.091 0.000 1.026 121 I CA -0.729 60.578 61.300 0.011 0.000 1.078 121 I CB 2.080 39.856 38.000 -0.374 0.000 1.249 121 I HN 0.503 nan 8.210 nan 0.000 0.429 122 S N 5.260 121.015 115.700 0.092 0.000 2.442 122 S HA 0.572 5.040 4.470 -0.003 0.000 0.297 122 S C -0.617 174.040 174.600 0.095 0.000 1.131 122 S CA -0.369 57.892 58.200 0.100 0.000 1.092 122 S CB 0.424 63.685 63.200 0.102 0.000 0.998 122 S HN 0.671 nan 8.310 nan 0.000 0.478 123 C N 3.414 122.752 119.300 0.063 0.000 2.562 123 C HA 0.853 5.311 4.460 -0.003 0.000 0.332 123 C C 1.288 176.284 174.990 0.010 0.000 1.201 123 C CA -0.952 58.083 59.018 0.027 0.000 1.803 123 C CB 0.810 28.527 27.740 -0.038 0.000 2.328 123 C HN 0.995 nan 8.230 nan 0.000 0.500 124 G N 0.948 109.746 108.800 -0.003 0.000 2.606 124 G HA2 0.383 4.341 3.960 -0.003 0.000 0.252 124 G HA3 0.383 4.341 3.960 -0.003 0.000 0.252 124 G C -0.203 174.680 174.900 -0.028 0.000 1.206 124 G CA -0.357 44.738 45.100 -0.009 0.000 0.861 124 G HN 0.684 nan 8.290 nan 0.000 0.561 125 R N -0.168 120.314 120.500 -0.029 0.000 2.538 125 R HA 0.214 4.552 4.340 -0.003 0.000 0.282 125 R C 1.381 177.651 176.300 -0.050 0.000 1.009 125 R CA 0.711 56.786 56.100 -0.043 0.000 1.063 125 R CB -0.002 30.274 30.300 -0.040 0.000 0.945 125 R HN 1.401 nan 8.270 nan 0.000 0.414 126 G N 2.355 111.118 108.800 -0.062 0.000 2.155 126 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.257 126 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.257 126 G C 0.436 175.300 174.900 -0.061 0.000 0.983 126 G CA 0.706 45.769 45.100 -0.061 0.000 0.676 126 G HN 0.599 nan 8.290 nan 0.000 0.528 127 K N -0.017 120.337 120.400 -0.076 0.000 2.478 127 K HA 0.294 4.613 4.320 -0.003 0.000 0.205 127 K C 1.724 178.213 176.600 -0.185 0.000 1.033 127 K CA 0.593 56.810 56.287 -0.116 0.000 1.091 127 K CB 0.660 33.093 32.500 -0.112 0.000 0.844 127 K HN 0.431 nan 8.250 nan 0.000 0.507 128 S N -0.819 114.818 115.700 -0.105 0.000 2.539 128 S HA 0.044 4.513 4.470 -0.003 0.000 0.221 128 S C 0.861 175.520 174.600 0.097 0.000 0.987 128 S CA -0.126 58.041 58.200 -0.056 0.000 0.929 128 S CB 0.177 63.389 63.200 0.019 0.000 0.832 128 S HN 0.029 nan 8.310 nan 0.000 0.492 129 D N 3.036 123.489 120.400 0.088 0.000 2.133 129 D HA -0.084 4.554 4.640 -0.003 0.000 0.195 129 D C 1.788 178.273 176.300 0.308 0.000 0.997 129 D CA 1.955 56.090 54.000 0.225 0.000 0.840 129 D CB -0.725 40.169 40.800 0.157 0.000 0.947 129 D HN 0.474 nan 8.370 nan 0.000 0.452 130 T N 0.075 114.748 114.554 0.199 0.000 2.737 130 T HA -0.070 4.278 4.350 -0.003 0.000 0.265 130 T C 2.012 176.991 174.700 0.466 0.000 1.038 130 T CA 0.622 62.883 62.100 0.269 0.000 1.144 130 T CB -0.574 68.408 68.868 0.190 0.000 0.866 130 T HN 0.222 nan 8.240 nan 0.000 0.434 131 F N 0.090 120.172 119.950 0.221 0.000 2.126 131 F HA -0.143 4.382 4.527 -0.003 0.000 0.299 131 F C 2.539 178.567 175.800 0.380 0.000 1.096 131 F CA 0.633 58.770 58.000 0.230 0.000 1.255 131 F CB -0.229 38.847 39.000 0.126 0.000 0.997 131 F HN 0.312 nan 8.300 nan 0.000 0.479 132 W N 1.496 123.034 121.300 0.396 0.000 2.354 132 W HA -0.237 4.421 4.660 -0.003 0.000 0.315 132 W C 2.235 178.938 176.519 0.308 0.000 1.206 132 W CA 1.220 58.766 57.345 0.336 0.000 1.290 132 W CB -0.596 29.040 29.460 0.293 0.000 1.152 132 W HN 0.011 nan 8.180 nan 0.000 0.489 133 L N 0.082 121.436 121.223 0.219 0.000 2.017 133 L HA -0.306 4.032 4.340 -0.003 0.000 0.208 133 L C 2.743 179.592 176.870 -0.035 0.000 1.073 133 L CA 2.312 57.120 54.840 -0.054 0.000 0.745 133 L CB -1.079 41.029 42.059 0.081 0.000 0.894 133 L HN 0.118 nan 8.230 nan 0.000 0.432 134 H N -1.298 117.789 119.070 0.029 0.000 2.353 134 H HA -0.174 4.380 4.556 -0.003 0.000 0.300 134 H C 2.074 177.382 175.328 -0.033 0.000 1.090 134 H CA 1.682 57.721 56.048 -0.014 0.000 1.327 134 H CB 0.333 30.137 29.762 0.069 0.000 1.383 134 H HN 0.305 nan 8.280 nan 0.000 0.508 135 T N 1.039 115.729 114.554 0.226 0.000 2.684 135 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 135 T C 2.152 176.786 174.700 -0.109 0.000 1.036 135 T CA 1.340 63.558 62.100 0.196 0.000 1.148 135 T CB -0.265 68.822 68.868 0.364 0.000 0.863 135 T HN 0.245 nan 8.240 nan 0.000 0.436 136 L N 0.349 121.374 121.223 -0.330 0.000 2.012 136 L HA -0.088 4.251 4.340 -0.003 0.000 0.210 136 L C 2.525 179.013 176.870 -0.636 0.000 1.073 136 L CA 1.268 55.768 54.840 -0.567 0.000 0.748 136 L CB -0.683 41.003 42.059 -0.621 0.000 0.891 136 L HN 0.256 nan 8.230 nan 0.000 0.431 137 L N -0.409 120.494 121.223 -0.534 0.000 2.046 137 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 137 L C 2.901 179.541 176.870 -0.384 0.000 1.077 137 L CA 1.232 55.748 54.840 -0.539 0.000 0.747 137 L CB -0.824 41.011 42.059 -0.373 0.000 0.896 137 L HN 0.246 nan 8.230 nan 0.000 0.432 138 A N -0.344 122.334 122.820 -0.237 0.000 1.902 138 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 138 A C 2.341 179.895 177.584 -0.050 0.000 1.181 138 A CA 1.761 53.656 52.037 -0.236 0.000 0.623 138 A CB -0.421 18.434 19.000 -0.242 0.000 0.818 138 A HN 0.320 nan 8.150 nan 0.000 0.443 139 M N -0.371 119.171 119.600 -0.096 0.000 2.064 139 M HA -0.076 4.402 4.480 -0.003 0.000 0.260 139 M C 2.323 178.372 176.300 -0.420 0.000 1.073 139 M CA 2.053 57.237 55.300 -0.194 0.000 1.124 139 M CB -0.645 31.640 32.600 -0.526 0.000 1.326 139 M HN 0.667 nan 8.290 nan 0.000 0.410 140 I N -2.185 117.879 120.570 -0.845 0.000 2.614 140 I HA -0.014 4.154 4.170 -0.003 0.000 0.258 140 I C 1.881 177.839 176.117 -0.266 0.000 1.189 140 I CA 1.534 62.357 61.300 -0.796 0.000 1.462 140 I CB -1.024 36.379 38.000 -0.995 0.000 1.092 140 I HN 0.214 nan 8.210 nan 0.000 0.442 141 G N 0.462 109.106 108.800 -0.260 0.000 2.920 141 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.208 141 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.208 141 G C 0.503 175.383 174.900 -0.032 0.000 1.159 141 G CA -0.024 44.991 45.100 -0.142 0.000 0.784 141 G HN 0.508 nan 8.290 nan 0.000 0.535 142 E N -0.365 119.862 120.200 0.045 0.000 2.360 142 E HA -0.238 4.110 4.350 -0.003 0.000 0.238 142 E C 1.029 177.693 176.600 0.106 0.000 1.186 142 E CA 0.790 57.271 56.400 0.135 0.000 0.719 142 E CB -1.823 27.949 29.700 0.119 0.000 1.236 142 E HN 0.703 nan 8.360 nan 0.000 0.386 143 Q N -1.249 118.589 119.800 0.063 0.000 2.432 143 Q HA 0.076 4.415 4.340 -0.003 0.000 0.205 143 Q C 0.370 176.409 176.000 0.064 0.000 0.945 143 Q CA 0.347 56.144 55.803 -0.010 0.000 0.924 143 Q CB 0.210 28.804 28.738 -0.239 0.000 1.016 143 Q HN 0.212 nan 8.270 nan 0.000 0.503 144 F N 1.260 121.326 119.950 0.194 0.000 2.412 144 F HA 0.019 4.544 4.527 -0.003 0.000 0.348 144 F C 1.166 177.023 175.800 0.095 0.000 1.102 144 F CA -0.469 57.635 58.000 0.173 0.000 1.196 144 F CB 0.760 39.848 39.000 0.147 0.000 1.144 144 F HN -0.098 nan 8.300 nan 0.000 0.541 145 D N 1.962 122.496 120.400 0.223 0.000 2.116 145 D HA -0.220 4.418 4.640 -0.003 0.000 0.193 145 D C 1.072 177.335 176.300 -0.062 0.000 0.998 145 D CA 1.984 56.009 54.000 0.042 0.000 0.836 145 D CB -0.214 40.599 40.800 0.021 0.000 0.951 145 D HN 0.353 nan 8.370 nan 0.000 0.449 146 F N 0.242 120.259 119.950 0.111 0.000 2.986 146 F HA 0.345 4.870 4.527 -0.003 0.000 0.297 146 F C 1.910 177.762 175.800 0.087 0.000 1.210 146 F CA -0.558 57.486 58.000 0.072 0.000 1.346 146 F CB 0.334 39.354 39.000 0.033 0.000 1.007 146 F HN -0.126 nan 8.300 nan 0.000 0.512 147 G N -0.235 108.709 108.800 0.240 0.000 2.499 147 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.221 147 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.221 147 G C 1.356 176.347 174.900 0.150 0.000 1.109 147 G CA 0.897 46.127 45.100 0.217 0.000 0.749 147 G HN 0.280 nan 8.290 nan 0.000 0.568 148 D N 0.186 120.663 120.400 0.130 0.000 2.263 148 D HA -0.029 4.609 4.640 -0.003 0.000 0.208 148 D C 2.138 178.500 176.300 0.103 0.000 0.971 148 D CA 0.652 54.711 54.000 0.097 0.000 0.867 148 D CB 0.150 41.001 40.800 0.084 0.000 0.929 148 D HN 0.268 nan 8.370 nan 0.000 0.492 149 E N -0.209 120.069 120.200 0.130 0.000 2.474 149 E HA 0.042 4.391 4.350 -0.003 0.000 0.195 149 E C 0.402 177.065 176.600 0.104 0.000 1.039 149 E CA -0.082 56.389 56.400 0.117 0.000 0.881 149 E CB 0.679 30.450 29.700 0.119 0.000 0.970 149 E HN 0.286 nan 8.360 nan 0.000 0.486 150 I N 1.052 121.667 120.570 0.074 0.000 2.471 150 I HA -0.035 4.133 4.170 -0.003 0.000 0.286 150 I C 1.203 177.388 176.117 0.113 0.000 1.079 150 I CA -0.057 61.268 61.300 0.043 0.000 1.398 150 I CB 0.777 38.758 38.000 -0.030 0.000 1.403 150 I HN 0.036 nan 8.210 nan 0.000 0.530 151 c N 4.363 123.063 118.600 0.166 0.000 2.535 151 c HA 0.525 5.094 4.570 -0.003 0.000 0.310 151 c C 1.151 175.333 174.090 0.154 0.000 1.344 151 c CA 0.375 56.843 56.329 0.232 0.000 1.831 151 c CB 0.298 43.060 42.510 0.419 0.000 2.284 151 c HN 0.975 nan 8.230 nan 0.000 0.523 152 G N -0.637 108.102 108.800 -0.101 0.000 2.321 152 G HA2 0.580 4.539 3.960 -0.003 0.000 0.296 152 G HA3 0.580 4.539 3.960 -0.003 0.000 0.296 152 G C -2.220 172.309 174.900 -0.617 0.000 1.287 152 G CA 0.307 45.008 45.100 -0.663 0.000 0.846 152 G HN 0.600 nan 8.290 nan 0.000 0.508 153 A N -1.160 121.252 122.820 -0.680 0.000 2.475 153 A HA 0.901 5.219 4.320 -0.003 0.000 0.301 153 A C -1.210 176.335 177.584 -0.066 0.000 1.059 153 A CA -0.618 51.288 52.037 -0.219 0.000 0.710 153 A CB 2.125 21.097 19.000 -0.047 0.000 1.288 153 A HN 1.723 nan 8.150 nan 0.000 0.408 154 V N 1.174 121.173 119.914 0.141 0.000 2.760 154 V HA 0.652 4.771 4.120 -0.003 0.000 0.309 154 V C -0.725 175.400 176.094 0.053 0.000 1.077 154 V CA -0.674 61.660 62.300 0.057 0.000 0.910 154 V CB 1.701 33.537 31.823 0.022 0.000 1.008 154 V HN 1.040 nan 8.190 nan 0.000 0.424 155 V N 3.801 123.528 119.914 -0.311 0.000 2.495 155 V HA 0.726 4.845 4.120 -0.003 0.000 0.298 155 V C -0.217 175.694 176.094 -0.305 0.000 1.031 155 V CA 0.171 62.252 62.300 -0.366 0.000 0.871 155 V CB 2.189 33.480 31.823 -0.887 0.000 0.988 155 V HN 0.948 nan 8.190 nan 0.000 0.432 156 S N 5.593 121.206 115.700 -0.145 0.000 2.640 156 S HA 0.544 5.012 4.470 -0.003 0.000 0.320 156 S C -0.591 173.949 174.600 -0.099 0.000 1.097 156 S CA -0.459 57.682 58.200 -0.099 0.000 1.092 156 S CB 1.504 64.709 63.200 0.008 0.000 0.988 156 S HN 0.657 nan 8.310 nan 0.000 0.470 157 V N 5.429 125.261 119.914 -0.138 0.000 2.406 157 V HA 0.502 4.620 4.120 -0.003 0.000 0.272 157 V C 0.350 176.405 176.094 -0.064 0.000 1.043 157 V CA -0.421 61.807 62.300 -0.120 0.000 0.915 157 V CB 0.601 32.318 31.823 -0.176 0.000 0.988 157 V HN 0.693 nan 8.190 nan 0.000 0.466 158 R N 2.578 123.053 120.500 -0.042 0.000 3.029 158 R HA 0.409 4.747 4.340 -0.003 0.000 0.239 158 R C 0.870 177.156 176.300 -0.022 0.000 1.351 158 R CA -1.031 55.057 56.100 -0.019 0.000 1.052 158 R CB 0.528 30.828 30.300 -0.000 0.000 1.354 158 R HN 0.554 nan 8.270 nan 0.000 0.499 159 Q N 1.508 121.302 119.800 -0.011 0.000 2.014 159 Q HA -0.179 4.159 4.340 -0.003 0.000 0.207 159 Q C 1.278 177.269 176.000 -0.014 0.000 0.993 159 Q CA 3.142 58.938 55.803 -0.012 0.000 0.850 159 Q CB -0.138 28.597 28.738 -0.005 0.000 0.916 159 Q HN 0.624 nan 8.270 nan 0.000 0.417 160 K N 0.086 120.482 120.400 -0.007 0.000 2.438 160 K HA 0.268 4.586 4.320 -0.003 0.000 0.205 160 K C -0.004 176.595 176.600 -0.002 0.000 1.033 160 K CA 0.471 56.755 56.287 -0.005 0.000 1.089 160 K CB 0.135 32.636 32.500 0.001 0.000 0.857 160 K HN 0.628 nan 8.250 nan 0.000 0.522 161 Q N -1.465 118.333 119.800 -0.003 0.000 2.522 161 Q HA 0.521 4.859 4.340 -0.003 0.000 0.285 161 Q C -1.705 174.290 176.000 -0.008 0.000 0.982 161 Q CA -0.939 54.866 55.803 0.002 0.000 0.805 161 Q CB 1.226 29.977 28.738 0.021 0.000 1.457 161 Q HN 0.167 nan 8.270 nan 0.000 0.394 162 E N 1.202 121.399 120.200 -0.006 0.000 2.218 162 E HA 0.447 4.796 4.350 -0.003 0.000 0.263 162 E C -1.224 175.391 176.600 0.024 0.000 0.879 162 E CA -0.764 55.624 56.400 -0.020 0.000 0.762 162 E CB 2.284 31.953 29.700 -0.053 0.000 1.166 162 E HN 0.335 nan 8.360 nan 0.000 0.415 163 R N 1.647 122.172 120.500 0.041 0.000 2.393 163 R HA 0.512 4.851 4.340 -0.003 0.000 0.310 163 R C -0.712 175.677 176.300 0.149 0.000 0.968 163 R CA -0.810 55.353 56.100 0.105 0.000 0.867 163 R CB 1.815 32.184 30.300 0.114 0.000 1.124 163 R HN 0.203 nan 8.270 nan 0.000 0.450 164 V N 1.941 122.009 119.914 0.257 0.000 2.459 164 V HA 0.707 4.825 4.120 -0.003 0.000 0.295 164 V C -0.223 176.172 176.094 0.502 0.000 1.029 164 V CA -0.689 61.843 62.300 0.387 0.000 0.874 164 V CB 1.572 33.715 31.823 0.534 0.000 0.985 164 V HN 0.942 nan 8.190 nan 0.000 0.438 165 A N 5.471 128.553 122.820 0.437 0.000 2.449 165 A HA 0.866 5.185 4.320 -0.003 0.000 0.302 165 A C -1.012 176.717 177.584 0.242 0.000 1.048 165 A CA -0.542 51.727 52.037 0.386 0.000 0.708 165 A CB 1.282 20.518 19.000 0.394 0.000 1.274 165 A HN 0.741 nan 8.150 nan 0.000 0.410 166 I N 1.921 122.466 120.570 -0.043 0.000 2.330 166 I HA 0.251 4.419 4.170 -0.003 0.000 0.289 166 I C -1.012 175.225 176.117 0.200 0.000 1.001 166 I CA -0.297 60.914 61.300 -0.148 0.000 1.193 166 I CB 1.043 38.623 38.000 -0.699 0.000 1.345 166 I HN 0.656 nan 8.210 nan 0.000 0.461 167 W N 5.659 126.935 121.300 -0.041 0.000 2.316 167 W HA 0.435 5.094 4.660 -0.003 0.000 0.311 167 W C 0.640 177.236 176.519 0.128 0.000 1.217 167 W CA -0.456 56.966 57.345 0.129 0.000 1.199 167 W CB 1.303 30.953 29.460 0.317 0.000 1.202 167 W HN 0.403 nan 8.180 nan 0.000 0.528 168 T N 0.056 114.825 114.554 0.358 0.000 2.907 168 T HA 0.783 5.131 4.350 -0.003 0.000 0.290 168 T C -0.474 174.398 174.700 0.287 0.000 1.066 168 T CA -1.224 61.047 62.100 0.284 0.000 1.012 168 T CB 2.333 71.359 68.868 0.262 0.000 1.184 168 T HN 0.413 nan 8.240 nan 0.000 0.522 169 K N 0.104 120.638 120.400 0.224 0.000 2.280 169 K HA 0.577 4.895 4.320 -0.003 0.000 0.234 169 K C -0.749 175.943 176.600 0.153 0.000 1.028 169 K CA -1.091 55.314 56.287 0.197 0.000 0.882 169 K CB 0.567 33.167 32.500 0.167 0.000 1.194 169 K HN 0.544 nan 8.250 nan 0.000 0.458 170 N N -0.353 118.425 118.700 0.130 0.000 2.648 170 N HA -0.206 4.532 4.740 -0.003 0.000 0.265 170 N C 0.460 176.031 175.510 0.102 0.000 1.100 170 N CA 0.810 53.919 53.050 0.099 0.000 0.715 170 N CB -1.189 37.344 38.487 0.078 0.000 0.881 170 N HN 0.834 nan 8.380 nan 0.000 0.548 171 A N 0.100 123.006 122.820 0.143 0.000 2.070 171 A HA 0.069 4.387 4.320 -0.003 0.000 0.220 171 A C 2.260 179.929 177.584 0.143 0.000 1.159 171 A CA 1.918 54.077 52.037 0.203 0.000 0.656 171 A CB -0.224 18.922 19.000 0.244 0.000 0.800 171 A HN 0.725 nan 8.150 nan 0.000 0.453 172 A N 0.090 122.965 122.820 0.092 0.000 2.019 172 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 172 A C 1.411 179.026 177.584 0.052 0.000 1.164 172 A CA 1.088 53.169 52.037 0.074 0.000 0.644 172 A CB -0.499 18.531 19.000 0.051 0.000 0.805 172 A HN 0.458 nan 8.150 nan 0.000 0.449 173 N N 0.795 119.504 118.700 0.014 0.000 2.605 173 N HA -0.007 4.732 4.740 -0.003 0.000 0.282 173 N C 0.848 176.271 175.510 -0.146 0.000 1.206 173 N CA 0.263 53.282 53.050 -0.052 0.000 1.074 173 N CB 0.102 38.555 38.487 -0.056 0.000 1.434 173 N HN 0.638 nan 8.380 nan 0.000 0.506 174 E N 2.672 122.802 120.200 -0.117 0.000 2.070 174 E HA -0.256 4.092 4.350 -0.003 0.000 0.197 174 E C 1.470 177.812 176.600 -0.430 0.000 1.004 174 E CA 1.540 57.775 56.400 -0.276 0.000 0.805 174 E CB 0.075 29.705 29.700 -0.118 0.000 0.744 174 E HN 0.635 nan 8.360 nan 0.000 0.451 175 A N 1.144 123.762 122.820 -0.335 0.000 1.883 175 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 175 A C 2.423 179.559 177.584 -0.747 0.000 1.186 175 A CA 2.205 53.995 52.037 -0.412 0.000 0.624 175 A CB -0.961 17.875 19.000 -0.273 0.000 0.822 175 A HN 0.456 nan 8.150 nan 0.000 0.444 176 A N -1.257 121.015 122.820 -0.913 0.000 1.877 176 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 176 A C 2.140 179.376 177.584 -0.579 0.000 1.186 176 A CA 1.740 53.060 52.037 -1.195 0.000 0.620 176 A CB -0.506 18.122 19.000 -0.621 0.000 0.822 176 A HN 0.499 nan 8.150 nan 0.000 0.443 177 Q N -0.274 119.270 119.800 -0.427 0.000 2.050 177 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 177 Q C 2.174 178.091 176.000 -0.138 0.000 0.980 177 Q CA 1.162 56.786 55.803 -0.299 0.000 0.840 177 Q CB -0.570 27.788 28.738 -0.632 0.000 0.898 177 Q HN 0.632 nan 8.270 nan 0.000 0.424 178 I N 0.511 120.875 120.570 -0.344 0.000 2.226 178 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 178 I C 2.440 178.400 176.117 -0.263 0.000 1.100 178 I CA 1.171 62.317 61.300 -0.257 0.000 1.374 178 I CB -1.356 36.453 38.000 -0.319 0.000 1.057 178 I HN 0.164 nan 8.210 nan 0.000 0.413 179 S N 0.981 116.517 115.700 -0.272 0.000 2.359 179 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 179 S C 2.137 176.677 174.600 -0.099 0.000 1.035 179 S CA 1.233 59.347 58.200 -0.143 0.000 1.018 179 S CB -0.216 62.955 63.200 -0.048 0.000 0.876 179 S HN 0.341 nan 8.310 nan 0.000 0.448 180 I N 1.204 121.705 120.570 -0.114 0.000 2.179 180 I HA -0.098 4.070 4.170 -0.003 0.000 0.242 180 I C 2.751 178.679 176.117 -0.316 0.000 1.088 180 I CA 1.213 62.461 61.300 -0.086 0.000 1.357 180 I CB -0.950 36.971 38.000 -0.132 0.000 1.051 180 I HN 0.466 nan 8.210 nan 0.000 0.409 181 G N 0.828 109.124 108.800 -0.841 0.000 2.446 181 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 181 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 181 G C 1.740 176.287 174.900 -0.588 0.000 1.168 181 G CA 0.717 44.974 45.100 -1.406 0.000 0.771 181 G HN 0.312 nan 8.290 nan 0.000 0.551 182 K N -0.175 119.970 120.400 -0.425 0.000 2.026 182 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 182 K C 2.591 179.049 176.600 -0.236 0.000 1.048 182 K CA 1.392 57.523 56.287 -0.260 0.000 0.929 182 K CB -0.198 32.184 32.500 -0.197 0.000 0.713 182 K HN 0.400 nan 8.250 nan 0.000 0.439 183 Q N -0.213 119.445 119.800 -0.236 0.000 2.124 183 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 183 Q C 1.838 177.532 176.000 -0.510 0.000 0.977 183 Q CA 1.359 56.897 55.803 -0.441 0.000 0.850 183 Q CB -0.087 28.413 28.738 -0.395 0.000 0.901 183 Q HN 0.405 nan 8.270 nan 0.000 0.429 184 W N 1.578 122.730 121.300 -0.247 0.000 2.379 184 W HA -0.131 4.528 4.660 -0.003 0.000 0.307 184 W C 2.042 178.460 176.519 -0.169 0.000 1.200 184 W CA 1.663 58.989 57.345 -0.030 0.000 1.297 184 W CB -0.365 29.128 29.460 0.056 0.000 1.140 184 W HN 0.044 nan 8.180 nan 0.000 0.507 185 K N 0.246 120.530 120.400 -0.194 0.000 2.063 185 K HA -0.234 4.085 4.320 -0.003 0.000 0.208 185 K C 2.224 178.696 176.600 -0.212 0.000 1.048 185 K CA 2.542 58.661 56.287 -0.280 0.000 0.928 185 K CB -0.316 32.085 32.500 -0.164 0.000 0.713 185 K HN 0.206 nan 8.250 nan 0.000 0.442 186 E N 0.568 120.641 120.200 -0.212 0.000 2.072 186 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 186 E C 1.746 178.303 176.600 -0.072 0.000 0.985 186 E CA 1.312 57.612 56.400 -0.166 0.000 0.801 186 E CB -0.995 28.569 29.700 -0.228 0.000 0.750 186 E HN 0.505 nan 8.360 nan 0.000 0.452 187 F N 0.185 120.022 119.950 -0.189 0.000 2.095 187 F HA -0.076 4.449 4.527 -0.003 0.000 0.298 187 F C 2.275 177.885 175.800 -0.316 0.000 1.104 187 F CA 0.931 58.767 58.000 -0.273 0.000 1.232 187 F CB 0.055 38.798 39.000 -0.427 0.000 0.987 187 F HN 0.104 nan 8.300 nan 0.000 0.475 188 L N -0.659 120.442 121.223 -0.203 0.000 2.591 188 L HA -0.019 4.320 4.340 -0.003 0.000 0.228 188 L C -0.110 176.744 176.870 -0.026 0.000 1.133 188 L CA 0.174 54.864 54.840 -0.249 0.000 0.880 188 L CB -0.470 41.051 42.059 -0.896 0.000 1.033 188 L HN 0.128 nan 8.230 nan 0.000 0.450 189 D N -0.564 119.831 120.400 -0.008 0.000 2.772 189 D HA -0.263 4.376 4.640 -0.003 0.000 0.233 189 D C -0.255 176.098 176.300 0.089 0.000 1.143 189 D CA 0.858 54.888 54.000 0.049 0.000 0.700 189 D CB -1.206 39.656 40.800 0.102 0.000 1.076 189 D HN 0.274 nan 8.370 nan 0.000 0.430 190 Y N -0.048 120.164 120.300 -0.148 0.000 2.316 190 Y HA 0.388 4.937 4.550 -0.003 0.000 0.331 190 Y C 1.371 177.225 175.900 -0.077 0.000 1.083 190 Y CA 0.724 58.761 58.100 -0.105 0.000 1.206 190 Y CB 0.801 39.065 38.460 -0.327 0.000 1.195 190 Y HN 0.033 nan 8.280 nan 0.000 0.497 191 K N 3.213 123.335 120.400 -0.462 0.000 2.202 191 K HA 0.097 4.415 4.320 -0.003 0.000 0.201 191 K C 0.325 176.655 176.600 -0.449 0.000 1.051 191 K CA 1.122 57.197 56.287 -0.354 0.000 0.977 191 K CB -0.492 31.874 32.500 -0.223 0.000 0.792 191 K HN 0.738 nan 8.250 nan 0.000 0.469 192 D N 0.418 120.314 120.400 -0.841 0.000 2.362 192 D HA 0.112 4.751 4.640 -0.003 0.000 0.238 192 D C -0.039 176.160 176.300 -0.167 0.000 1.212 192 D CA 0.021 53.730 54.000 -0.485 0.000 0.902 192 D CB 1.061 41.600 40.800 -0.435 0.000 1.180 192 D HN 0.243 nan 8.370 nan 0.000 0.445 193 S N -0.377 115.332 115.700 0.014 0.000 2.565 193 S HA 0.449 4.918 4.470 -0.003 0.000 0.276 193 S C -0.048 174.701 174.600 0.248 0.000 1.326 193 S CA -0.718 57.553 58.200 0.118 0.000 1.045 193 S CB -0.057 63.203 63.200 0.100 0.000 0.918 193 S HN 0.354 nan 8.310 nan 0.000 0.505 194 I N 1.355 122.101 120.570 0.294 0.000 2.646 194 I HA 0.933 5.102 4.170 -0.003 0.000 0.299 194 I C 0.201 176.630 176.117 0.520 0.000 1.036 194 I CA -1.043 60.491 61.300 0.390 0.000 1.074 194 I CB 1.886 40.116 38.000 0.384 0.000 1.258 194 I HN 0.637 nan 8.210 nan 0.000 0.430 195 G N 3.438 112.513 108.800 0.459 0.000 2.454 195 G HA2 0.638 4.596 3.960 -0.003 0.000 0.329 195 G HA3 0.638 4.596 3.960 -0.003 0.000 0.329 195 G C -1.940 173.049 174.900 0.148 0.000 1.177 195 G CA -0.583 44.719 45.100 0.336 0.000 0.951 195 G HN 0.608 nan 8.290 nan 0.000 0.485 196 F N 1.221 120.882 119.950 -0.481 0.000 2.467 196 F HA 0.684 5.209 4.527 -0.003 0.000 0.336 196 F C -0.439 175.045 175.800 -0.526 0.000 1.123 196 F CA -1.268 56.174 58.000 -0.930 0.000 0.964 196 F CB 1.323 39.324 39.000 -1.665 0.000 1.136 196 F HN 0.199 nan 8.300 nan 0.000 0.447 197 I N 6.973 126.966 120.570 -0.962 0.000 2.362 197 I HA 0.307 4.475 4.170 -0.003 0.000 0.289 197 I C -0.768 174.734 176.117 -1.024 0.000 0.994 197 I CA -1.136 59.724 61.300 -0.733 0.000 1.158 197 I CB 1.766 39.490 38.000 -0.460 0.000 1.315 197 I HN 0.230 nan 8.210 nan 0.000 0.451 198 V N 6.318 125.805 119.914 -0.712 0.000 2.555 198 V HA 0.019 4.137 4.120 -0.003 0.000 0.286 198 V C 1.360 177.195 176.094 -0.432 0.000 1.044 198 V CA -0.218 61.728 62.300 -0.590 0.000 1.026 198 V CB 0.610 32.260 31.823 -0.288 0.000 0.981 198 V HN 0.685 nan 8.190 nan 0.000 0.480 199 H N 2.478 121.349 119.070 -0.331 0.000 2.319 199 H HA -0.113 4.441 4.556 -0.002 0.000 0.299 199 H C 2.007 177.237 175.328 -0.163 0.000 1.092 199 H CA 1.866 57.759 56.048 -0.258 0.000 1.302 199 H CB 0.188 29.819 29.762 -0.219 0.000 1.373 199 H HN 0.655 nan 8.280 nan 0.000 0.497 200 E N 0.793 120.992 120.200 -0.000 0.000 2.160 200 E HA -0.128 4.221 4.350 -0.003 0.000 0.195 200 E C 1.542 178.113 176.600 -0.049 0.000 0.991 200 E CA 0.732 57.120 56.400 -0.020 0.000 0.810 200 E CB -0.167 29.522 29.700 -0.019 0.000 0.742 200 E HN 0.510 nan 8.360 nan 0.000 0.466 201 D N 0.386 120.734 120.400 -0.086 0.000 2.351 201 D HA -0.077 4.561 4.640 -0.003 0.000 0.216 201 D C 1.594 177.848 176.300 -0.078 0.000 0.968 201 D CA 0.770 54.715 54.000 -0.091 0.000 0.899 201 D CB -0.112 40.611 40.800 -0.129 0.000 0.907 201 D HN 0.136 nan 8.370 nan 0.000 0.514 202 A N 0.777 123.556 122.820 -0.069 0.000 2.067 202 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 202 A C 1.888 179.450 177.584 -0.036 0.000 1.158 202 A CA 0.868 52.874 52.037 -0.052 0.000 0.661 202 A CB -0.239 18.739 19.000 -0.036 0.000 0.801 202 A HN 0.130 nan 8.150 nan 0.000 0.452 203 K N -0.600 119.780 120.400 -0.033 0.000 2.525 203 K HA 0.040 4.358 4.320 -0.003 0.000 0.192 203 K C 0.437 177.021 176.600 -0.027 0.000 1.029 203 K CA 0.089 56.360 56.287 -0.026 0.000 1.029 203 K CB 0.061 32.547 32.500 -0.023 0.000 0.814 203 K HN 0.257 nan 8.250 nan 0.000 0.503 204 R N 0.760 121.240 120.500 -0.033 0.000 2.531 204 R HA 0.245 4.584 4.340 -0.003 0.000 0.260 204 R C 1.100 177.384 176.300 -0.027 0.000 1.144 204 R CA 0.322 56.403 56.100 -0.032 0.000 1.171 204 R CB -0.069 30.206 30.300 -0.041 0.000 1.199 204 R HN 0.115 nan 8.270 nan 0.000 0.594 205 S N -0.447 115.238 115.700 -0.024 0.000 2.229 205 S HA 0.210 4.678 4.470 -0.003 0.000 0.221 205 S C 1.263 175.851 174.600 -0.020 0.000 1.316 205 S CA 0.832 59.021 58.200 -0.019 0.000 1.002 205 S CB -0.801 62.389 63.200 -0.017 0.000 0.854 205 S HN 0.621 nan 8.310 nan 0.000 0.451 206 D N -1.331 119.060 120.400 -0.016 0.000 2.597 206 D HA 0.470 5.109 4.640 -0.003 0.000 0.261 206 D C 1.074 177.365 176.300 -0.015 0.000 1.023 206 D CA 0.979 54.970 54.000 -0.015 0.000 0.927 206 D CB -0.997 39.797 40.800 -0.009 0.000 1.168 206 D HN 0.907 nan 8.370 nan 0.000 0.491 207 K N 1.217 121.608 120.400 -0.014 0.000 2.405 207 K HA 0.514 4.832 4.320 -0.003 0.000 0.276 207 K C 0.975 177.565 176.600 -0.018 0.000 1.099 207 K CA 0.192 56.471 56.287 -0.013 0.000 1.120 207 K CB -0.799 31.694 32.500 -0.012 0.000 0.877 207 K HN 0.717 nan 8.250 nan 0.000 0.472 208 G N 3.110 111.900 108.800 -0.016 0.000 2.570 208 G HA2 0.474 4.432 3.960 -0.003 0.000 0.276 208 G HA3 0.474 4.432 3.960 -0.003 0.000 0.276 208 G C -1.222 173.667 174.900 -0.019 0.000 1.346 208 G CA -0.352 44.736 45.100 -0.020 0.000 1.034 208 G HN 0.791 nan 8.290 nan 0.000 0.512 209 P HA 0.357 nan 4.420 nan 0.000 0.270 209 P C 0.127 177.401 177.300 -0.043 0.000 1.223 209 P CA 0.209 63.294 63.100 -0.025 0.000 0.785 209 P CB 1.155 32.842 31.700 -0.022 0.000 0.923 210 K N 0.422 120.792 120.400 -0.049 0.000 2.436 210 K HA 0.103 4.421 4.320 -0.003 0.000 0.198 210 K C 0.873 177.407 176.600 -0.110 0.000 1.174 210 K CA 0.132 56.372 56.287 -0.077 0.000 0.951 210 K CB -0.327 32.132 32.500 -0.069 0.000 1.040 210 K HN 0.507 nan 8.250 nan 0.000 0.536 211 N N 1.278 119.929 118.700 -0.083 0.000 2.497 211 N HA 0.105 4.843 4.740 -0.003 0.000 0.271 211 N C 0.729 176.160 175.510 -0.133 0.000 1.142 211 N CA -0.102 52.889 53.050 -0.098 0.000 0.965 211 N CB 1.682 40.160 38.487 -0.015 0.000 1.077 211 N HN 0.451 nan 8.380 nan 0.000 0.462 212 R N 2.501 122.871 120.500 -0.215 0.000 2.100 212 R HA 0.019 4.357 4.340 -0.003 0.000 0.220 212 R C -0.271 175.738 176.300 -0.486 0.000 1.091 212 R CA 1.082 56.949 56.100 -0.387 0.000 0.986 212 R CB 0.280 30.285 30.300 -0.492 0.000 0.888 212 R HN 0.591 nan 8.270 nan 0.000 0.444 213 Y N -1.089 119.218 120.300 0.011 0.000 2.576 213 Y HA 0.418 4.966 4.550 -0.003 0.000 0.346 213 Y C -0.735 175.256 175.900 0.152 0.000 1.018 213 Y CA -1.257 56.878 58.100 0.058 0.000 1.050 213 Y CB 2.860 41.339 38.460 0.033 0.000 1.280 213 Y HN -0.206 nan 8.280 nan 0.000 0.474 214 T N 2.370 117.181 114.554 0.430 0.000 2.971 214 T HA 0.596 4.944 4.350 -0.003 0.000 0.304 214 T C -1.012 173.890 174.700 0.336 0.000 1.038 214 T CA -0.748 61.585 62.100 0.389 0.000 1.007 214 T CB 1.260 70.263 68.868 0.225 0.000 1.055 214 T HN 0.612 nan 8.240 nan 0.000 0.451 215 V N 0.000 120.105 119.914 0.319 0.000 2.409 215 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 215 V CA 0.000 62.375 62.300 0.124 0.000 1.235 215 V CB 0.000 31.808 31.823 -0.024 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556