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 2v8w_1_A DATA FIRST_RESID 32 DATA SEQUENCE EHYIKHPLQN RWALWFFKND KSKTWQANLR LISKFDTVED FWALYNHIQL DATA SEQUENCE SSNLMPGCDY SLFKDGIEPM WEDEKNKRGG RWLITLNKQQ RRSDLDRFWL DATA SEQUENCE ETLLCLIGES FDDYSDDVCG AVVNVRAKGD KIAIWTTECE NREAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXT KNRFVV 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.397 176.600 -0.338 0.000 1.382 32 E CA 0.000 56.139 56.400 -0.436 0.000 0.976 32 E CB 0.000 29.484 29.700 -0.360 0.000 0.812 33 H N -0.599 118.431 119.070 -0.067 0.000 2.539 33 H HA 0.079 4.646 4.556 0.018 0.000 0.267 33 H C 1.235 176.622 175.328 0.099 0.000 0.982 33 H CA 1.329 57.405 56.048 0.046 0.000 1.146 33 H CB 0.276 30.105 29.762 0.111 0.000 1.382 33 H HN 0.281 nan 8.280 nan 0.000 0.577 34 Y N -2.883 117.451 120.300 0.057 0.000 2.563 34 Y HA 0.370 4.946 4.550 0.043 0.000 0.273 34 Y C -0.292 175.606 175.900 -0.003 0.000 1.034 34 Y CA -0.591 57.532 58.100 0.038 0.000 1.217 34 Y CB 0.215 38.702 38.460 0.045 0.000 1.380 34 Y HN -0.139 nan 8.280 nan 0.000 0.568 35 I N 3.294 123.568 120.570 -0.493 0.000 2.365 35 I HA 0.228 4.434 4.170 0.060 0.000 0.291 35 I C -0.031 175.936 176.117 -0.250 0.000 1.004 35 I CA -0.620 60.459 61.300 -0.368 0.000 1.311 35 I CB 1.408 39.093 38.000 -0.524 0.000 1.401 35 I HN 0.093 nan 8.210 nan 0.000 0.491 36 K N 4.161 124.497 120.400 -0.106 0.000 2.276 36 K HA 0.150 4.506 4.320 0.060 0.000 0.259 36 K C -0.652 175.886 176.600 -0.103 0.000 1.001 36 K CA -0.273 55.993 56.287 -0.035 0.000 0.927 36 K CB 0.311 32.850 32.500 0.065 0.000 0.969 36 K HN 0.430 nan 8.250 nan 0.000 0.490 37 H N 2.514 121.611 119.070 0.046 0.000 2.782 37 H HA 0.140 4.733 4.556 0.060 0.000 0.285 37 H C -2.116 173.247 175.328 0.058 0.000 1.093 37 H CA -1.620 54.451 56.048 0.038 0.000 1.410 37 H CB 0.316 30.107 29.762 0.049 0.000 1.439 37 H HN 0.328 nan 8.280 nan 0.000 0.469 38 P HA 0.076 nan 4.420 nan 0.000 0.278 38 P C -0.391 176.980 177.300 0.119 0.000 1.238 38 P CA -0.327 62.834 63.100 0.102 0.000 0.794 38 P CB 1.372 33.103 31.700 0.052 0.000 0.955 39 L N 1.783 123.087 121.223 0.136 0.000 2.375 39 L HA 0.245 4.621 4.340 0.060 0.000 0.268 39 L C 2.136 179.070 176.870 0.106 0.000 1.058 39 L CA -0.534 54.394 54.840 0.146 0.000 0.803 39 L CB 0.823 43.027 42.059 0.243 0.000 1.212 39 L HN 0.332 nan 8.230 nan 0.000 0.451 40 Q N 1.633 121.495 119.800 0.104 0.000 2.135 40 Q HA -0.119 4.257 4.340 0.060 0.000 0.204 40 Q C -0.241 175.767 176.000 0.014 0.000 0.981 40 Q CA 1.771 57.610 55.803 0.060 0.000 0.856 40 Q CB 0.112 28.892 28.738 0.069 0.000 0.902 40 Q HN 0.675 nan 8.270 nan 0.000 0.425 41 N N -0.855 117.857 118.700 0.021 0.000 2.312 41 N HA 0.341 5.117 4.740 0.060 0.000 0.296 41 N C -1.538 173.810 175.510 -0.270 0.000 1.193 41 N CA -0.812 52.093 53.050 -0.241 0.000 0.773 41 N CB 1.501 39.603 38.487 -0.640 0.000 1.435 41 N HN 0.024 nan 8.380 nan 0.000 0.484 42 R N 0.867 121.160 120.500 -0.346 0.000 2.357 42 R HA 0.368 4.744 4.340 0.060 0.000 0.296 42 R C -1.400 174.564 176.300 -0.560 0.000 1.052 42 R CA -0.218 55.703 56.100 -0.299 0.000 0.988 42 R CB 0.590 30.791 30.300 -0.165 0.000 1.025 42 R HN 0.534 nan 8.270 nan 0.000 0.469 43 W N 2.422 123.414 121.300 -0.514 0.000 2.781 43 W HA 0.647 5.342 4.660 0.058 0.000 0.345 43 W C -0.810 175.423 176.519 -0.478 0.000 1.085 43 W CA -0.685 56.346 57.345 -0.523 0.000 1.198 43 W CB 2.213 31.182 29.460 -0.818 0.000 1.423 43 W HN 0.651 nan 8.180 nan 0.000 0.532 44 A N 2.652 125.555 122.820 0.137 0.000 2.356 44 A HA 0.762 5.118 4.320 0.060 0.000 0.310 44 A C -1.951 175.788 177.584 0.259 0.000 1.075 44 A CA -0.748 51.345 52.037 0.093 0.000 0.746 44 A CB 1.133 20.168 19.000 0.059 0.000 1.221 44 A HN 0.657 nan 8.150 nan 0.000 0.443 45 L N 2.079 123.414 121.223 0.188 0.000 2.295 45 L HA 0.800 5.176 4.340 0.060 0.000 0.285 45 L C -1.354 175.591 176.870 0.124 0.000 1.035 45 L CA -0.122 54.920 54.840 0.336 0.000 0.806 45 L CB 0.548 42.835 42.059 0.381 0.000 1.214 45 L HN 0.716 nan 8.230 nan 0.000 0.426 46 W N 4.588 126.102 121.300 0.357 0.000 2.706 46 W HA 0.546 5.242 4.660 0.060 0.000 0.346 46 W C -0.997 175.753 176.519 0.385 0.000 1.071 46 W CA -0.347 57.166 57.345 0.281 0.000 1.206 46 W CB 1.483 31.034 29.460 0.152 0.000 1.413 46 W HN 0.326 nan 8.180 nan 0.000 0.542 47 F N 3.175 123.341 119.950 0.360 0.000 2.520 47 F HA 0.611 5.173 4.527 0.060 0.000 0.322 47 F C -1.640 174.237 175.800 0.129 0.000 1.103 47 F CA -1.979 56.134 58.000 0.188 0.000 0.926 47 F CB 0.971 40.024 39.000 0.089 0.000 1.154 47 F HN 0.188 nan 8.300 nan 0.000 0.453 48 F N 6.729 126.139 119.950 -0.899 0.000 2.467 48 F HA 0.518 5.080 4.527 0.060 0.000 0.336 48 F C -1.076 174.063 175.800 -1.101 0.000 1.123 48 F CA -0.550 56.969 58.000 -0.802 0.000 0.964 48 F CB 0.941 39.610 39.000 -0.553 0.000 1.136 48 F HN 0.488 nan 8.300 nan 0.000 0.447 49 K N 4.924 124.680 120.400 -1.072 0.000 2.376 49 K HA 0.273 4.629 4.320 0.060 0.000 0.257 49 K C -0.976 175.168 176.600 -0.761 0.000 0.939 49 K CA -0.950 54.947 56.287 -0.650 0.000 0.809 49 K CB 1.161 33.543 32.500 -0.197 0.000 1.121 49 K HN 0.670 nan 8.250 nan 0.000 0.425 50 N N 2.739 121.204 118.700 -0.391 0.000 2.468 50 N HA -0.031 4.745 4.740 0.060 0.000 0.265 50 N C -1.429 173.971 175.510 -0.185 0.000 1.199 50 N CA 0.612 53.530 53.050 -0.221 0.000 0.928 50 N CB 0.682 39.226 38.487 0.095 0.000 1.059 50 N HN 0.526 nan 8.380 nan 0.000 0.467 51 D N 2.813 123.101 120.400 -0.187 0.000 2.479 51 D HA 0.182 4.858 4.640 0.060 0.000 0.246 51 D C -0.121 176.142 176.300 -0.062 0.000 1.336 51 D CA -0.351 53.580 54.000 -0.115 0.000 0.967 51 D CB 0.849 41.562 40.800 -0.145 0.000 1.275 51 D HN 0.470 nan 8.370 nan 0.000 0.577 52 K N 0.698 121.087 120.400 -0.018 0.000 2.504 52 K HA -0.030 4.326 4.320 0.060 0.000 0.195 52 K C 1.574 178.180 176.600 0.009 0.000 1.036 52 K CA 0.640 56.936 56.287 0.014 0.000 0.984 52 K CB 0.294 32.808 32.500 0.023 0.000 0.788 52 K HN 0.349 nan 8.250 nan 0.000 0.488 53 S N -0.131 115.563 115.700 -0.009 0.000 2.558 53 S HA 0.094 4.600 4.470 0.060 0.000 0.217 53 S C 0.379 174.972 174.600 -0.011 0.000 0.975 53 S CA -0.129 58.066 58.200 -0.008 0.000 0.912 53 S CB 0.196 63.388 63.200 -0.013 0.000 0.776 53 S HN 0.028 nan 8.310 nan 0.000 0.526 54 K N 1.861 122.247 120.400 -0.023 0.000 2.238 54 K HA 0.424 4.780 4.320 0.060 0.000 0.239 54 K C -0.188 176.414 176.600 0.004 0.000 0.987 54 K CA -0.553 55.716 56.287 -0.029 0.000 0.857 54 K CB 1.502 33.956 32.500 -0.076 0.000 1.154 54 K HN 0.317 nan 8.250 nan 0.000 0.439 55 T N -2.184 112.381 114.554 0.019 0.000 2.900 55 T HA -0.025 4.360 4.350 0.060 0.000 0.307 55 T C 1.021 175.786 174.700 0.108 0.000 1.065 55 T CA -0.450 61.698 62.100 0.081 0.000 1.105 55 T CB 0.463 69.381 68.868 0.083 0.000 0.979 55 T HN 0.810 nan 8.240 nan 0.000 0.544 56 W N 1.943 123.262 121.300 0.032 0.000 2.317 56 W HA -0.210 4.486 4.660 0.060 0.000 0.318 56 W C 2.556 179.144 176.519 0.116 0.000 1.227 56 W CA 1.682 59.092 57.345 0.108 0.000 1.269 56 W CB -0.347 29.127 29.460 0.024 0.000 1.155 56 W HN 0.865 nan 8.180 nan 0.000 0.484 57 Q N -0.440 119.453 119.800 0.155 0.000 2.152 57 Q HA -0.236 4.140 4.340 0.060 0.000 0.206 57 Q C 2.350 178.232 176.000 -0.197 0.000 0.985 57 Q CA 1.913 57.671 55.803 -0.075 0.000 0.863 57 Q CB -0.647 28.153 28.738 0.103 0.000 0.904 57 Q HN 0.422 nan 8.270 nan 0.000 0.422 58 A N 0.888 123.632 122.820 -0.127 0.000 2.067 58 A HA -0.127 4.229 4.320 0.060 0.000 0.219 58 A C 1.447 178.901 177.584 -0.217 0.000 1.158 58 A CA 1.022 52.985 52.037 -0.123 0.000 0.661 58 A CB -0.161 18.795 19.000 -0.074 0.000 0.801 58 A HN 0.292 nan 8.150 nan 0.000 0.452 59 N N -0.601 117.861 118.700 -0.396 0.000 2.461 59 N HA 0.058 4.834 4.740 0.060 0.000 0.188 59 N C -0.400 174.732 175.510 -0.630 0.000 1.134 59 N CA 0.223 52.888 53.050 -0.642 0.000 0.878 59 N CB 0.032 37.834 38.487 -1.142 0.000 0.972 59 N HN 0.319 nan 8.380 nan 0.000 0.456 60 L N 1.699 122.692 121.223 -0.383 0.000 2.255 60 L HA 0.282 4.658 4.340 0.060 0.000 0.289 60 L C -0.085 176.848 176.870 0.106 0.000 1.046 60 L CA -0.135 54.610 54.840 -0.159 0.000 0.816 60 L CB 0.311 42.192 42.059 -0.298 0.000 1.197 60 L HN -0.178 nan 8.230 nan 0.000 0.427 61 R N 3.940 124.564 120.500 0.207 0.000 2.387 61 R HA 0.392 4.768 4.340 0.060 0.000 0.314 61 R C -1.036 175.390 176.300 0.211 0.000 0.958 61 R CA -1.250 54.979 56.100 0.215 0.000 0.846 61 R CB 1.774 32.159 30.300 0.142 0.000 1.147 61 R HN 0.452 nan 8.270 nan 0.000 0.447 62 L N 5.156 126.321 121.223 -0.097 0.000 2.562 62 L HA 0.051 4.427 4.340 0.060 0.000 0.271 62 L C 0.801 177.538 176.870 -0.223 0.000 1.167 62 L CA 0.800 55.287 54.840 -0.589 0.000 0.917 62 L CB 0.215 41.805 42.059 -0.780 0.000 1.187 62 L HN 0.725 nan 8.230 nan 0.000 0.482 63 I N 2.245 122.736 120.570 -0.132 0.000 2.188 63 I HA 0.005 4.211 4.170 0.060 0.000 0.237 63 I C 0.916 177.021 176.117 -0.020 0.000 1.073 63 I CA 0.860 62.161 61.300 0.001 0.000 1.359 63 I CB -0.108 37.959 38.000 0.112 0.000 1.083 63 I HN 0.723 nan 8.210 nan 0.000 0.412 64 S N -0.806 114.880 115.700 -0.024 0.000 2.578 64 S HA 0.398 4.904 4.470 0.060 0.000 0.272 64 S C -1.531 173.117 174.600 0.079 0.000 1.145 64 S CA -0.882 57.346 58.200 0.047 0.000 0.835 64 S CB 1.313 64.603 63.200 0.150 0.000 1.104 64 S HN 0.049 nan 8.310 nan 0.000 0.458 65 K N 1.586 122.040 120.400 0.089 0.000 2.208 65 K HA 0.780 5.136 4.320 0.060 0.000 0.247 65 K C -1.217 175.515 176.600 0.220 0.000 0.953 65 K CA -0.659 55.671 56.287 0.072 0.000 0.837 65 K CB 1.434 33.925 32.500 -0.015 0.000 1.131 65 K HN 0.533 nan 8.250 nan 0.000 0.431 66 F N -0.820 119.218 119.950 0.147 0.000 2.668 66 F HA 0.392 4.954 4.527 0.059 0.000 0.309 66 F C -0.835 175.076 175.800 0.185 0.000 1.117 66 F CA -1.107 56.986 58.000 0.155 0.000 0.951 66 F CB 1.343 40.448 39.000 0.175 0.000 1.323 66 F HN 0.519 nan 8.300 nan 0.000 0.451 67 D N -0.519 120.069 120.400 0.312 0.000 2.651 67 D HA 0.205 4.881 4.640 0.060 0.000 0.280 67 D C -0.415 176.045 176.300 0.266 0.000 1.496 67 D CA 0.282 54.416 54.000 0.222 0.000 0.792 67 D CB 0.118 40.970 40.800 0.087 0.000 1.144 67 D HN 0.832 nan 8.370 nan 0.000 0.470 68 T N -3.681 111.085 114.554 0.353 0.000 2.896 68 T HA 0.441 4.827 4.350 0.060 0.000 0.297 68 T C 1.084 175.956 174.700 0.286 0.000 1.108 68 T CA -0.509 61.753 62.100 0.269 0.000 1.004 68 T CB 1.679 70.670 68.868 0.206 0.000 1.159 68 T HN -0.251 nan 8.240 nan 0.000 0.499 69 V N 1.288 121.340 119.914 0.230 0.000 2.295 69 V HA -0.114 4.042 4.120 0.060 0.000 0.246 69 V C 2.677 178.945 176.094 0.290 0.000 1.049 69 V CA 2.187 64.607 62.300 0.201 0.000 1.024 69 V CB -1.016 30.918 31.823 0.185 0.000 0.648 69 V HN 0.949 nan 8.190 nan 0.000 0.447 70 E N 0.174 120.546 120.200 0.287 0.000 2.077 70 E HA -0.201 4.184 4.350 0.060 0.000 0.193 70 E C 1.984 178.703 176.600 0.198 0.000 0.989 70 E CA 1.476 58.036 56.400 0.267 0.000 0.800 70 E CB -0.308 29.518 29.700 0.209 0.000 0.746 70 E HN 0.568 nan 8.360 nan 0.000 0.452 71 D N -0.553 119.950 120.400 0.173 0.000 2.183 71 D HA -0.115 4.561 4.640 0.060 0.000 0.203 71 D C 1.636 177.900 176.300 -0.061 0.000 0.969 71 D CA 0.451 54.526 54.000 0.125 0.000 0.842 71 D CB -0.198 40.739 40.800 0.228 0.000 0.957 71 D HN 0.146 nan 8.370 nan 0.000 0.484 72 F N 0.001 119.728 119.950 -0.372 0.000 2.102 72 F HA -0.166 4.396 4.527 0.058 0.000 0.298 72 F C 1.977 177.433 175.800 -0.574 0.000 1.105 72 F CA 1.457 58.863 58.000 -0.990 0.000 1.239 72 F CB -0.632 37.756 39.000 -1.021 0.000 0.991 72 F HN -0.054 nan 8.300 nan 0.000 0.474 73 W N 0.312 121.347 121.300 -0.443 0.000 2.388 73 W HA -0.009 4.686 4.660 0.059 0.000 0.294 73 W C 2.651 179.010 176.519 -0.267 0.000 1.212 73 W CA 1.286 58.368 57.345 -0.439 0.000 1.271 73 W CB -0.762 28.617 29.460 -0.135 0.000 1.126 73 W HN 0.125 nan 8.180 nan 0.000 0.535 74 A N 0.227 123.088 122.820 0.067 0.000 1.917 74 A HA -0.250 4.106 4.320 0.060 0.000 0.219 74 A C 1.892 179.512 177.584 0.061 0.000 1.182 74 A CA 1.970 54.041 52.037 0.056 0.000 0.633 74 A CB -1.013 18.019 19.000 0.053 0.000 0.819 74 A HN 0.319 nan 8.150 nan 0.000 0.448 75 L N -2.052 119.137 121.223 -0.057 0.000 2.044 75 L HA -0.057 4.319 4.340 0.060 0.000 0.205 75 L C 2.332 179.089 176.870 -0.189 0.000 1.075 75 L CA 2.339 57.183 54.840 0.006 0.000 0.747 75 L CB -0.898 41.103 42.059 -0.097 0.000 0.903 75 L HN 0.481 nan 8.230 nan 0.000 0.435 76 Y N 0.569 120.539 120.300 -0.549 0.000 2.207 76 Y HA -0.270 4.316 4.550 0.060 0.000 0.287 76 Y C 2.259 178.019 175.900 -0.234 0.000 1.156 76 Y CA 2.090 59.880 58.100 -0.517 0.000 1.182 76 Y CB -0.312 37.590 38.460 -0.931 0.000 0.979 76 Y HN 0.363 nan 8.280 nan 0.000 0.521 77 N N -0.654 118.028 118.700 -0.031 0.000 2.381 77 N HA -0.176 4.600 4.740 0.060 0.000 0.182 77 N C 1.603 177.071 175.510 -0.070 0.000 1.025 77 N CA 1.578 54.621 53.050 -0.011 0.000 0.888 77 N CB -0.576 37.969 38.487 0.098 0.000 0.965 77 N HN 0.727 nan 8.380 nan 0.000 0.438 78 H N -0.577 118.414 119.070 -0.133 0.000 2.586 78 H HA 0.171 4.762 4.556 0.060 0.000 0.273 78 H C 0.521 175.779 175.328 -0.117 0.000 0.997 78 H CA -0.278 55.708 56.048 -0.103 0.000 1.177 78 H CB 0.188 29.908 29.762 -0.070 0.000 1.471 78 H HN 0.139 nan 8.280 nan 0.000 0.538 79 I N -0.612 119.615 120.570 -0.571 0.000 2.607 79 I HA 0.320 4.526 4.170 0.060 0.000 0.305 79 I C -0.254 175.706 176.117 -0.263 0.000 0.995 79 I CA -1.317 59.707 61.300 -0.461 0.000 1.148 79 I CB 1.995 39.706 38.000 -0.482 0.000 1.323 79 I HN -0.182 nan 8.210 nan 0.000 0.461 80 Q N 4.054 123.800 119.800 -0.089 0.000 2.333 80 Q HA 0.209 4.585 4.340 0.060 0.000 0.299 80 Q C -0.420 175.611 176.000 0.052 0.000 1.067 80 Q CA 0.230 56.033 55.803 -0.001 0.000 0.943 80 Q CB 0.896 29.670 28.738 0.060 0.000 1.233 80 Q HN 0.603 nan 8.270 nan 0.000 0.401 81 L N 1.657 122.894 121.223 0.023 0.000 2.485 81 L HA -0.076 4.300 4.340 0.060 0.000 0.275 81 L C 1.593 178.577 176.870 0.191 0.000 1.207 81 L CA -0.029 54.867 54.840 0.094 0.000 0.855 81 L CB 0.341 42.445 42.059 0.074 0.000 1.114 81 L HN 0.728 nan 8.230 nan 0.000 0.485 82 S N 0.422 116.274 115.700 0.253 0.000 2.383 82 S HA -0.192 4.314 4.470 0.060 0.000 0.229 82 S C 1.905 176.566 174.600 0.102 0.000 1.030 82 S CA 1.574 59.888 58.200 0.189 0.000 1.002 82 S CB -0.214 63.033 63.200 0.079 0.000 0.829 82 S HN 0.902 nan 8.310 nan 0.000 0.467 83 S N 1.653 117.413 115.700 0.101 0.000 2.469 83 S HA -0.027 4.479 4.470 0.060 0.000 0.238 83 S C 1.189 175.821 174.600 0.053 0.000 0.998 83 S CA 1.125 59.365 58.200 0.067 0.000 0.957 83 S CB -0.414 62.823 63.200 0.062 0.000 0.764 83 S HN 0.495 nan 8.310 nan 0.000 0.514 84 N N 0.079 118.816 118.700 0.061 0.000 2.236 84 N HA 0.380 5.156 4.740 0.060 0.000 0.196 84 N C -0.269 175.266 175.510 0.042 0.000 1.114 84 N CA -0.112 52.965 53.050 0.045 0.000 0.859 84 N CB 0.101 38.611 38.487 0.038 0.000 0.982 84 N HN 0.388 nan 8.380 nan 0.000 0.493 85 L N 0.864 122.116 121.223 0.048 0.000 2.436 85 L HA 0.276 4.652 4.340 0.060 0.000 0.265 85 L C 0.597 177.489 176.870 0.036 0.000 1.168 85 L CA -0.427 54.440 54.840 0.044 0.000 0.815 85 L CB 0.693 42.766 42.059 0.023 0.000 1.109 85 L HN 0.065 nan 8.230 nan 0.000 0.462 86 M N 2.561 122.189 119.600 0.047 0.000 2.249 86 M HA 0.102 4.618 4.480 0.060 0.000 0.340 86 M C -2.087 174.226 176.300 0.023 0.000 1.166 86 M CA -1.313 54.008 55.300 0.035 0.000 1.115 86 M CB 0.092 32.717 32.600 0.042 0.000 1.606 86 M HN 0.236 nan 8.290 nan 0.000 0.448 87 P HA 0.074 nan 4.420 nan 0.000 0.266 87 P C 0.609 177.920 177.300 0.019 0.000 1.195 87 P CA 0.631 63.740 63.100 0.016 0.000 0.768 87 P CB 0.556 32.268 31.700 0.020 0.000 0.838 88 G N 0.576 109.388 108.800 0.020 0.000 2.194 88 G HA2 -0.221 3.774 3.960 0.060 0.000 0.236 88 G HA3 -0.221 3.774 3.960 0.060 0.000 0.236 88 G C 0.163 175.096 174.900 0.054 0.000 0.987 88 G CA -0.180 44.950 45.100 0.049 0.000 0.635 88 G HN 0.663 nan 8.290 nan 0.000 0.520 89 C N 1.693 120.973 119.300 -0.035 0.000 2.398 89 C HA 0.773 5.268 4.460 0.060 0.000 0.364 89 C C -0.074 174.788 174.990 -0.213 0.000 1.219 89 C CA -0.722 58.185 59.018 -0.184 0.000 2.312 89 C CB 1.174 28.791 27.740 -0.206 0.000 2.428 89 C HN 0.488 nan 8.230 nan 0.000 0.564 90 D N -0.538 119.659 120.400 -0.337 0.000 2.490 90 D HA 0.427 5.103 4.640 0.060 0.000 0.232 90 D C -1.267 174.850 176.300 -0.305 0.000 1.053 90 D CA -0.195 53.646 54.000 -0.265 0.000 0.914 90 D CB 1.151 41.845 40.800 -0.177 0.000 1.431 90 D HN 0.521 nan 8.370 nan 0.000 0.483 91 Y N -0.016 120.233 120.300 -0.085 0.000 2.409 91 Y HA 0.465 5.052 4.550 0.061 0.000 0.339 91 Y C 0.293 176.282 175.900 0.148 0.000 1.033 91 Y CA -0.489 57.671 58.100 0.100 0.000 1.094 91 Y CB 1.966 40.497 38.460 0.118 0.000 1.210 91 Y HN 0.094 nan 8.280 nan 0.000 0.456 92 S N 3.330 119.373 115.700 0.572 0.000 2.521 92 S HA 0.512 5.018 4.470 0.060 0.000 0.295 92 S C -1.629 173.456 174.600 0.808 0.000 1.098 92 S CA -0.674 57.892 58.200 0.609 0.000 0.999 92 S CB 1.739 65.152 63.200 0.355 0.000 1.034 92 S HN 0.495 nan 8.310 nan 0.000 0.483 93 L N 3.568 125.247 121.223 0.761 0.000 2.319 93 L HA 0.722 5.098 4.340 0.060 0.000 0.281 93 L C -1.890 175.323 176.870 0.571 0.000 1.005 93 L CA -0.154 55.063 54.840 0.628 0.000 0.828 93 L CB 0.219 42.473 42.059 0.324 0.000 1.227 93 L HN 0.570 nan 8.230 nan 0.000 0.415 94 F N 2.928 123.198 119.950 0.533 0.000 2.563 94 F HA 0.507 5.070 4.527 0.060 0.000 0.316 94 F C 0.242 176.229 175.800 0.311 0.000 1.076 94 F CA -0.919 57.334 58.000 0.422 0.000 0.921 94 F CB 1.772 40.900 39.000 0.214 0.000 1.209 94 F HN 0.285 nan 8.300 nan 0.000 0.462 95 K N 1.407 121.831 120.400 0.041 0.000 2.530 95 K HA -0.056 4.300 4.320 0.060 0.000 0.280 95 K C -0.500 176.068 176.600 -0.054 0.000 1.004 95 K CA 0.233 56.277 56.287 -0.405 0.000 1.071 95 K CB 0.102 32.323 32.500 -0.465 0.000 0.876 95 K HN 0.543 nan 8.250 nan 0.000 0.487 96 D N 1.379 121.696 120.400 -0.137 0.000 2.525 96 D HA 0.005 4.681 4.640 0.060 0.000 0.235 96 D C 1.151 177.463 176.300 0.019 0.000 1.137 96 D CA 1.956 55.950 54.000 -0.010 0.000 0.868 96 D CB 0.368 41.120 40.800 -0.080 0.000 1.180 96 D HN 0.636 nan 8.370 nan 0.000 0.465 97 G N 2.809 111.666 108.800 0.094 0.000 2.217 97 G HA2 -0.240 3.756 3.960 0.060 0.000 0.246 97 G HA3 -0.240 3.756 3.960 0.060 0.000 0.246 97 G C 0.451 175.412 174.900 0.101 0.000 0.990 97 G CA 0.230 45.380 45.100 0.084 0.000 0.627 97 G HN 0.568 nan 8.290 nan 0.000 0.522 98 I N 1.513 122.167 120.570 0.140 0.000 2.328 98 I HA 0.422 4.628 4.170 0.060 0.000 0.287 98 I C 0.260 176.399 176.117 0.036 0.000 1.012 98 I CA -0.786 60.600 61.300 0.144 0.000 1.195 98 I CB 1.563 39.726 38.000 0.272 0.000 1.350 98 I HN 0.084 nan 8.210 nan 0.000 0.464 99 E N 8.536 128.657 120.200 -0.131 0.000 2.373 99 E HA 0.145 4.531 4.350 0.060 0.000 0.267 99 E C -2.008 174.090 176.600 -0.836 0.000 1.032 99 E CA -1.437 54.681 56.400 -0.470 0.000 0.889 99 E CB 0.755 30.269 29.700 -0.311 0.000 0.984 99 E HN 0.273 nan 8.360 nan 0.000 0.425 100 P HA 0.045 nan 4.420 nan 0.000 0.218 100 P C -1.088 175.636 177.300 -0.959 0.000 1.793 100 P CA 0.327 62.314 63.100 -1.855 0.000 0.941 100 P CB -0.677 30.029 31.700 -1.657 0.000 1.919 101 M N -3.151 116.145 119.600 -0.507 0.000 2.465 101 M HA 0.396 4.912 4.480 0.060 0.000 0.284 101 M C 0.059 176.399 176.300 0.067 0.000 1.212 101 M CA -0.986 54.215 55.300 -0.164 0.000 0.910 101 M CB 1.157 33.723 32.600 -0.056 0.000 1.725 101 M HN -0.289 nan 8.290 nan 0.000 0.477 102 W N 0.962 122.232 121.300 -0.051 0.000 2.308 102 W HA -0.152 4.544 4.660 0.060 0.000 0.301 102 W C 1.440 177.908 176.519 -0.084 0.000 1.220 102 W CA 2.006 59.226 57.345 -0.208 0.000 1.240 102 W CB -1.164 28.125 29.460 -0.285 0.000 1.142 102 W HN 0.850 nan 8.180 nan 0.000 0.521 103 E N -0.106 120.195 120.200 0.168 0.000 2.204 103 E HA -0.139 4.247 4.350 0.060 0.000 0.195 103 E C 0.909 177.561 176.600 0.085 0.000 0.990 103 E CA 0.807 57.272 56.400 0.108 0.000 0.821 103 E CB -0.389 29.353 29.700 0.070 0.000 0.750 103 E HN 0.058 nan 8.360 nan 0.000 0.477 104 D N 0.450 120.898 120.400 0.080 0.000 2.472 104 D HA -0.101 4.575 4.640 0.060 0.000 0.237 104 D C 0.904 177.264 176.300 0.100 0.000 1.141 104 D CA 0.083 54.127 54.000 0.073 0.000 0.875 104 D CB 0.783 41.621 40.800 0.063 0.000 1.192 104 D HN -0.028 nan 8.370 nan 0.000 0.450 105 E N 2.725 122.975 120.200 0.083 0.000 2.114 105 E HA -0.216 4.170 4.350 0.060 0.000 0.199 105 E C 1.533 178.198 176.600 0.108 0.000 1.008 105 E CA 1.217 57.667 56.400 0.083 0.000 0.810 105 E CB 0.093 29.833 29.700 0.067 0.000 0.739 105 E HN 0.453 nan 8.360 nan 0.000 0.456 106 K N 0.364 120.844 120.400 0.133 0.000 2.366 106 K HA 0.008 4.364 4.320 0.060 0.000 0.198 106 K C 1.344 178.086 176.600 0.237 0.000 1.044 106 K CA 0.338 56.726 56.287 0.169 0.000 0.973 106 K CB 0.066 32.672 32.500 0.177 0.000 0.767 106 K HN 0.075 nan 8.250 nan 0.000 0.475 107 N N 0.641 119.495 118.700 0.257 0.000 2.414 107 N HA -0.043 4.733 4.740 0.060 0.000 0.177 107 N C 1.466 177.141 175.510 0.274 0.000 1.062 107 N CA 0.470 53.728 53.050 0.347 0.000 0.890 107 N CB 0.234 38.966 38.487 0.408 0.000 1.070 107 N HN 0.331 nan 8.380 nan 0.000 0.454 108 K N 0.949 121.453 120.400 0.173 0.000 2.211 108 K HA 0.024 4.380 4.320 0.060 0.000 0.203 108 K C 1.220 177.862 176.600 0.070 0.000 1.050 108 K CA 0.968 57.322 56.287 0.111 0.000 0.945 108 K CB -0.015 32.530 32.500 0.076 0.000 0.732 108 K HN -0.023 nan 8.250 nan 0.000 0.451 109 R N 1.036 121.584 120.500 0.080 0.000 2.334 109 R HA 0.150 4.526 4.340 0.060 0.000 0.220 109 R C 0.876 177.201 176.300 0.042 0.000 0.917 109 R CA 0.043 56.167 56.100 0.041 0.000 1.073 109 R CB 0.818 31.142 30.300 0.040 0.000 1.056 109 R HN 0.312 nan 8.270 nan 0.000 0.506 110 G N -0.700 108.155 108.800 0.093 0.000 2.606 110 G HA2 0.636 4.632 3.960 0.060 0.000 0.262 110 G HA3 0.636 4.632 3.960 0.060 0.000 0.262 110 G C -0.222 174.469 174.900 -0.349 0.000 1.394 110 G CA -0.050 45.077 45.100 0.046 0.000 1.044 110 G HN 0.255 nan 8.290 nan 0.000 0.553 111 G N -1.426 106.980 108.800 -0.657 0.000 2.561 111 G HA2 0.607 4.602 3.960 0.060 0.000 0.310 111 G HA3 0.607 4.602 3.960 0.060 0.000 0.310 111 G C -1.490 172.648 174.900 -1.270 0.000 1.292 111 G CA -0.643 43.596 45.100 -1.436 0.000 0.811 111 G HN 0.929 nan 8.290 nan 0.000 0.482 112 R N -0.988 118.633 120.500 -1.466 0.000 2.604 112 R HA 0.396 4.772 4.340 0.060 0.000 0.281 112 R C -1.840 174.059 176.300 -0.667 0.000 1.020 112 R CA -0.981 54.705 56.100 -0.691 0.000 0.899 112 R CB 1.359 31.392 30.300 -0.446 0.000 1.205 112 R HN 0.501 nan 8.270 nan 0.000 0.450 113 W N 3.763 125.086 121.300 0.038 0.000 2.356 113 W HA 0.261 4.957 4.660 0.060 0.000 0.311 113 W C 0.074 176.717 176.519 0.206 0.000 1.328 113 W CA -0.514 56.953 57.345 0.203 0.000 1.251 113 W CB 0.921 30.567 29.460 0.311 0.000 1.280 113 W HN 0.179 nan 8.180 nan 0.000 0.524 114 L N 6.778 128.229 121.223 0.380 0.000 2.313 114 L HA 0.484 4.860 4.340 0.060 0.000 0.283 114 L C -0.842 176.191 176.870 0.271 0.000 1.013 114 L CA -0.844 54.167 54.840 0.286 0.000 0.816 114 L CB 1.020 43.167 42.059 0.148 0.000 1.236 114 L HN 0.241 nan 8.230 nan 0.000 0.419 115 I N 4.066 124.790 120.570 0.256 0.000 2.339 115 I HA 0.304 4.510 4.170 0.060 0.000 0.290 115 I C 0.361 176.591 176.117 0.188 0.000 0.994 115 I CA -0.382 61.027 61.300 0.181 0.000 1.191 115 I CB 1.270 39.355 38.000 0.142 0.000 1.343 115 I HN 0.449 nan 8.210 nan 0.000 0.458 116 T N 7.538 122.185 114.554 0.154 0.000 2.795 116 T HA 0.687 5.073 4.350 0.060 0.000 0.282 116 T C 0.140 174.927 174.700 0.145 0.000 0.980 116 T CA -0.385 61.797 62.100 0.137 0.000 1.012 116 T CB 1.327 70.257 68.868 0.104 0.000 0.936 116 T HN 0.282 nan 8.240 nan 0.000 0.457 117 L N 4.183 125.490 121.223 0.140 0.000 2.346 117 L HA 0.528 4.904 4.340 0.060 0.000 0.274 117 L C 0.928 177.852 176.870 0.091 0.000 1.007 117 L CA -1.070 53.851 54.840 0.135 0.000 0.818 117 L CB 1.388 43.536 42.059 0.148 0.000 1.284 117 L HN 0.705 nan 8.230 nan 0.000 0.424 118 N N 1.477 120.222 118.700 0.075 0.000 2.405 118 N HA 0.219 4.995 4.740 0.060 0.000 0.269 118 N C 0.040 175.576 175.510 0.044 0.000 1.249 118 N CA -0.833 52.250 53.050 0.054 0.000 0.974 118 N CB 1.222 39.737 38.487 0.047 0.000 1.204 118 N HN 0.529 nan 8.380 nan 0.000 0.565 119 K N -0.458 119.963 120.400 0.035 0.000 2.147 119 K HA -0.116 4.240 4.320 0.060 0.000 0.205 119 K C 1.836 178.448 176.600 0.021 0.000 1.049 119 K CA 1.073 57.377 56.287 0.028 0.000 0.936 119 K CB -0.065 32.450 32.500 0.025 0.000 0.722 119 K HN 0.467 nan 8.250 nan 0.000 0.446 120 Q N 1.183 120.995 119.800 0.019 0.000 2.170 120 Q HA -0.138 4.238 4.340 0.060 0.000 0.203 120 Q C 1.889 177.889 176.000 0.001 0.000 0.976 120 Q CA 1.441 57.251 55.803 0.011 0.000 0.858 120 Q CB -0.004 28.742 28.738 0.012 0.000 0.907 120 Q HN 0.509 nan 8.270 nan 0.000 0.433 121 Q N -0.242 119.561 119.800 0.005 0.000 2.378 121 Q HA -0.039 4.337 4.340 0.060 0.000 0.205 121 Q C 1.963 177.947 176.000 -0.027 0.000 0.954 121 Q CA 0.203 55.994 55.803 -0.021 0.000 0.901 121 Q CB -0.016 28.729 28.738 0.011 0.000 0.981 121 Q HN 0.226 nan 8.270 nan 0.000 0.483 122 R N 1.359 121.862 120.500 0.005 0.000 2.091 122 R HA -0.199 4.177 4.340 0.060 0.000 0.238 122 R C 2.275 178.576 176.300 0.001 0.000 1.136 122 R CA 1.709 57.817 56.100 0.014 0.000 0.959 122 R CB -0.021 30.293 30.300 0.025 0.000 0.856 122 R HN 0.104 nan 8.270 nan 0.000 0.437 123 R N -0.081 120.416 120.500 -0.006 0.000 2.057 123 R HA -0.077 4.298 4.340 0.060 0.000 0.229 123 R C 2.259 178.540 176.300 -0.032 0.000 1.136 123 R CA 2.008 58.103 56.100 -0.009 0.000 0.952 123 R CB -0.222 30.075 30.300 -0.005 0.000 0.848 123 R HN 0.335 nan 8.270 nan 0.000 0.430 124 S N -1.098 114.567 115.700 -0.059 0.000 2.458 124 S HA 0.030 4.536 4.470 0.060 0.000 0.223 124 S C 0.787 175.278 174.600 -0.182 0.000 1.019 124 S CA 0.844 58.990 58.200 -0.090 0.000 0.937 124 S CB 0.391 63.547 63.200 -0.074 0.000 0.788 124 S HN 0.379 nan 8.310 nan 0.000 0.511 125 D N -0.123 120.116 120.400 -0.268 0.000 2.318 125 D HA 0.239 4.914 4.640 0.060 0.000 0.294 125 D C 1.505 177.505 176.300 -0.500 0.000 1.091 125 D CA 0.045 53.659 54.000 -0.643 0.000 0.883 125 D CB -0.485 39.732 40.800 -0.972 0.000 1.545 125 D HN 0.252 nan 8.370 nan 0.000 0.513 126 L N 2.010 123.144 121.223 -0.147 0.000 1.978 126 L HA -0.189 4.187 4.340 0.060 0.000 0.218 126 L C 1.268 178.257 176.870 0.198 0.000 1.075 126 L CA 2.129 57.011 54.840 0.072 0.000 0.767 126 L CB -0.449 41.661 42.059 0.086 0.000 0.890 126 L HN -0.121 nan 8.230 nan 0.000 0.434 127 D N -1.169 119.330 120.400 0.166 0.000 2.178 127 D HA -0.178 4.498 4.640 0.060 0.000 0.202 127 D C 2.251 178.724 176.300 0.289 0.000 0.974 127 D CA 1.192 55.360 54.000 0.280 0.000 0.841 127 D CB -0.221 40.711 40.800 0.220 0.000 0.953 127 D HN 0.412 nan 8.370 nan 0.000 0.478 128 R N 0.113 120.708 120.500 0.158 0.000 2.066 128 R HA -0.072 4.304 4.340 0.060 0.000 0.232 128 R C 2.365 178.853 176.300 0.313 0.000 1.131 128 R CA 0.950 57.145 56.100 0.159 0.000 0.955 128 R CB -0.389 29.927 30.300 0.027 0.000 0.851 128 R HN 0.156 nan 8.270 nan 0.000 0.432 129 F N -0.684 119.378 119.950 0.187 0.000 2.134 129 F HA -0.259 4.304 4.527 0.059 0.000 0.299 129 F C 2.415 178.398 175.800 0.305 0.000 1.097 129 F CA 0.325 58.446 58.000 0.202 0.000 1.264 129 F CB -0.344 38.772 39.000 0.193 0.000 1.001 129 F HN 0.316 nan 8.300 nan 0.000 0.479 130 W N 1.143 122.655 121.300 0.353 0.000 2.358 130 W HA -0.240 4.457 4.660 0.061 0.000 0.303 130 W C 2.146 178.785 176.519 0.201 0.000 1.208 130 W CA 0.874 58.385 57.345 0.276 0.000 1.274 130 W CB -0.364 29.259 29.460 0.272 0.000 1.138 130 W HN 0.042 nan 8.180 nan 0.000 0.515 131 L N 1.896 123.190 121.223 0.119 0.000 2.046 131 L HA -0.197 4.178 4.340 0.060 0.000 0.208 131 L C 2.336 179.110 176.870 -0.159 0.000 1.077 131 L CA 2.531 57.294 54.840 -0.129 0.000 0.747 131 L CB -1.305 40.751 42.059 -0.004 0.000 0.896 131 L HN -0.098 nan 8.230 nan 0.000 0.432 132 E N -0.821 119.388 120.200 0.015 0.000 2.085 132 E HA -0.188 4.197 4.350 0.060 0.000 0.194 132 E C 2.040 178.609 176.600 -0.051 0.000 0.994 132 E CA 1.974 58.379 56.400 0.008 0.000 0.801 132 E CB -0.414 29.359 29.700 0.122 0.000 0.743 132 E HN 0.542 nan 8.360 nan 0.000 0.453 133 T N 0.848 115.403 114.554 0.001 0.000 2.746 133 T HA -0.112 4.274 4.350 0.060 0.000 0.267 133 T C 1.880 176.351 174.700 -0.382 0.000 1.039 133 T CA 1.288 63.361 62.100 -0.046 0.000 1.142 133 T CB -0.283 68.651 68.868 0.110 0.000 0.866 133 T HN 0.129 nan 8.240 nan 0.000 0.444 134 L N 0.422 121.270 121.223 -0.624 0.000 2.042 134 L HA -0.092 4.284 4.340 0.060 0.000 0.210 134 L C 2.490 178.887 176.870 -0.787 0.000 1.076 134 L CA 1.282 55.653 54.840 -0.782 0.000 0.749 134 L CB -0.635 40.956 42.059 -0.780 0.000 0.893 134 L HN 0.274 nan 8.230 nan 0.000 0.432 135 L N -1.533 119.320 121.223 -0.617 0.000 2.109 135 L HA -0.195 4.181 4.340 0.060 0.000 0.207 135 L C 2.712 179.307 176.870 -0.460 0.000 1.086 135 L CA 0.728 55.234 54.840 -0.556 0.000 0.760 135 L CB -0.580 41.266 42.059 -0.355 0.000 0.910 135 L HN 0.389 nan 8.230 nan 0.000 0.437 136 C N -0.029 119.035 119.300 -0.393 0.000 2.429 136 C HA -0.143 4.353 4.460 0.060 0.000 0.277 136 C C 2.738 177.444 174.990 -0.474 0.000 1.262 136 C CA 0.520 59.268 59.018 -0.450 0.000 1.733 136 C CB -0.717 26.822 27.740 -0.335 0.000 2.010 136 C HN 0.404 nan 8.230 nan 0.000 0.483 137 L N 1.342 122.303 121.223 -0.437 0.000 1.973 137 L HA -0.110 4.266 4.340 0.060 0.000 0.208 137 L C 2.556 179.103 176.870 -0.538 0.000 1.073 137 L CA 2.054 56.618 54.840 -0.461 0.000 0.746 137 L CB -1.101 40.481 42.059 -0.793 0.000 0.891 137 L HN 0.434 nan 8.230 nan 0.000 0.433 138 I N -1.571 118.498 120.570 -0.834 0.000 2.361 138 I HA -0.082 4.123 4.170 0.060 0.000 0.251 138 I C 2.129 178.099 176.117 -0.245 0.000 1.133 138 I CA 1.710 62.640 61.300 -0.616 0.000 1.413 138 I CB -0.904 36.611 38.000 -0.808 0.000 1.073 138 I HN 0.152 nan 8.210 nan 0.000 0.424 139 G N 0.309 108.926 108.800 -0.304 0.000 2.920 139 G HA2 -0.001 3.995 3.960 0.060 0.000 0.208 139 G HA3 -0.001 3.995 3.960 0.060 0.000 0.208 139 G C 0.387 175.199 174.900 -0.147 0.000 1.159 139 G CA -0.018 44.962 45.100 -0.200 0.000 0.784 139 G HN 0.545 nan 8.290 nan 0.000 0.535 140 E N 0.019 120.146 120.200 -0.122 0.000 2.252 140 E HA -0.160 4.226 4.350 0.060 0.000 0.199 140 E C 0.835 177.331 176.600 -0.174 0.000 1.352 140 E CA 0.794 57.159 56.400 -0.058 0.000 0.682 140 E CB -1.990 27.727 29.700 0.028 0.000 1.142 140 E HN 0.432 nan 8.360 nan 0.000 0.367 141 S N -1.021 114.409 115.700 -0.450 0.000 2.593 141 S HA 0.083 4.589 4.470 0.060 0.000 0.217 141 S C 0.782 175.073 174.600 -0.516 0.000 0.966 141 S CA 0.034 57.904 58.200 -0.551 0.000 0.914 141 S CB -0.072 62.696 63.200 -0.720 0.000 0.776 141 S HN 0.327 nan 8.310 nan 0.000 0.523 142 F N 2.204 122.183 119.950 0.049 0.000 2.923 142 F HA 0.283 4.847 4.527 0.061 0.000 0.314 142 F C 0.675 176.618 175.800 0.238 0.000 1.196 142 F CA -0.841 57.238 58.000 0.131 0.000 1.320 142 F CB -0.444 38.633 39.000 0.129 0.000 0.953 142 F HN -0.036 nan 8.300 nan 0.000 0.505 143 D N 0.701 121.235 120.400 0.224 0.000 3.608 143 D HA -0.333 4.342 4.640 0.060 0.000 0.152 143 D C 0.530 176.835 176.300 0.009 0.000 0.971 143 D CA 2.029 56.087 54.000 0.097 0.000 1.072 143 D CB -0.624 40.227 40.800 0.084 0.000 0.507 143 D HN 0.293 nan 8.370 nan 0.000 0.520 144 D N -0.434 119.852 120.400 -0.191 0.000 2.219 144 D HA -0.086 4.590 4.640 0.060 0.000 0.205 144 D C 1.607 177.757 176.300 -0.250 0.000 0.970 144 D CA 1.066 54.874 54.000 -0.319 0.000 0.851 144 D CB -0.274 40.161 40.800 -0.607 0.000 0.943 144 D HN 0.433 nan 8.370 nan 0.000 0.488 145 Y N 0.125 120.496 120.300 0.119 0.000 2.471 145 Y HA 0.164 4.750 4.550 0.060 0.000 0.286 145 Y C 2.087 178.099 175.900 0.187 0.000 1.188 145 Y CA -0.344 57.836 58.100 0.133 0.000 1.286 145 Y CB 0.306 38.855 38.460 0.147 0.000 1.072 145 Y HN -0.120 nan 8.280 nan 0.000 0.517 146 S N 0.062 115.964 115.700 0.337 0.000 2.423 146 S HA -0.162 4.343 4.470 0.060 0.000 0.231 146 S C 1.315 176.056 174.600 0.235 0.000 1.014 146 S CA 1.198 59.609 58.200 0.351 0.000 0.965 146 S CB -0.181 63.183 63.200 0.274 0.000 0.785 146 S HN 0.498 nan 8.310 nan 0.000 0.495 147 D N 1.381 121.878 120.400 0.162 0.000 2.218 147 D HA -0.071 4.605 4.640 0.060 0.000 0.204 147 D C 1.181 177.563 176.300 0.136 0.000 0.976 147 D CA 0.875 54.944 54.000 0.116 0.000 0.853 147 D CB -0.397 40.447 40.800 0.075 0.000 0.939 147 D HN 0.337 nan 8.370 nan 0.000 0.481 148 D N -0.528 119.980 120.400 0.181 0.000 2.348 148 D HA -0.022 4.654 4.640 0.060 0.000 0.216 148 D C 0.093 176.488 176.300 0.158 0.000 0.970 148 D CA 0.175 54.272 54.000 0.161 0.000 0.889 148 D CB 0.459 41.353 40.800 0.157 0.000 0.912 148 D HN -0.014 nan 8.370 nan 0.000 0.524 149 V N 0.708 120.727 119.914 0.175 0.000 2.521 149 V HA -0.047 4.109 4.120 0.060 0.000 0.286 149 V C 1.172 177.367 176.094 0.169 0.000 1.034 149 V CA -0.250 62.159 62.300 0.182 0.000 1.045 149 V CB 1.411 33.384 31.823 0.250 0.000 0.974 149 V HN 0.337 nan 8.190 nan 0.000 0.480 150 C N 3.415 122.814 119.300 0.165 0.000 2.524 150 C HA 0.590 5.086 4.460 0.060 0.000 0.284 150 C C 1.324 176.187 174.990 -0.212 0.000 1.346 150 C CA 0.596 59.690 59.018 0.128 0.000 1.739 150 C CB -0.637 27.326 27.740 0.372 0.000 2.119 150 C HN 1.134 nan 8.230 nan 0.000 0.501 151 G N -0.812 107.692 108.800 -0.493 0.000 2.367 151 G HA2 0.556 4.552 3.960 0.060 0.000 0.272 151 G HA3 0.556 4.552 3.960 0.060 0.000 0.272 151 G C -2.116 172.397 174.900 -0.645 0.000 1.271 151 G CA 0.319 44.947 45.100 -0.786 0.000 0.893 151 G HN 0.814 nan 8.290 nan 0.000 0.485 152 A N -1.636 120.901 122.820 -0.472 0.000 2.606 152 A HA 0.995 5.351 4.320 0.060 0.000 0.293 152 A C -1.073 176.702 177.584 0.318 0.000 1.082 152 A CA 0.006 52.061 52.037 0.029 0.000 0.685 152 A CB 1.716 20.810 19.000 0.157 0.000 1.284 152 A HN 2.303 nan 8.150 nan 0.000 0.408 153 V N 0.469 120.608 119.914 0.375 0.000 2.841 153 V HA 0.839 4.995 4.120 0.060 0.000 0.310 153 V C -1.476 174.691 176.094 0.122 0.000 1.090 153 V CA -0.555 61.903 62.300 0.264 0.000 0.930 153 V CB 1.591 33.476 31.823 0.104 0.000 1.014 153 V HN 1.738 nan 8.190 nan 0.000 0.425 154 V N 5.919 125.649 119.914 -0.308 0.000 2.378 154 V HA 0.616 4.771 4.120 0.060 0.000 0.288 154 V C -0.299 175.684 176.094 -0.185 0.000 1.016 154 V CA -0.363 61.725 62.300 -0.353 0.000 0.840 154 V CB 1.381 32.654 31.823 -0.917 0.000 0.994 154 V HN 1.083 nan 8.190 nan 0.000 0.431 155 N N 4.888 123.553 118.700 -0.059 0.000 2.422 155 N HA 0.507 5.283 4.740 0.060 0.000 0.266 155 N C -0.919 174.570 175.510 -0.034 0.000 1.007 155 N CA -0.528 52.493 53.050 -0.048 0.000 0.941 155 N CB 2.011 40.500 38.487 0.004 0.000 1.115 155 N HN 0.493 nan 8.380 nan 0.000 0.492 156 V N 3.631 123.513 119.914 -0.052 0.000 2.348 156 V HA 0.419 4.575 4.120 0.060 0.000 0.270 156 V C 0.081 176.174 176.094 -0.003 0.000 1.037 156 V CA -0.331 61.956 62.300 -0.022 0.000 0.872 156 V CB 0.024 31.828 31.823 -0.033 0.000 1.002 156 V HN 0.630 nan 8.190 nan 0.000 0.464 157 R N 3.121 123.630 120.500 0.015 0.000 2.673 157 R HA 0.599 4.975 4.340 0.060 0.000 0.281 157 R C 0.779 177.094 176.300 0.026 0.000 0.991 157 R CA -0.324 55.789 56.100 0.022 0.000 0.896 157 R CB 1.903 32.219 30.300 0.027 0.000 1.201 157 R HN 0.606 nan 8.270 nan 0.000 0.457 158 A N 2.630 125.465 122.820 0.025 0.000 1.972 158 A HA -0.183 4.173 4.320 0.060 0.000 0.219 158 A C 1.595 179.195 177.584 0.026 0.000 1.169 158 A CA 1.595 53.646 52.037 0.024 0.000 0.635 158 A CB -0.234 18.780 19.000 0.022 0.000 0.810 158 A HN 0.686 nan 8.150 nan 0.000 0.446 159 K N -1.178 119.238 120.400 0.028 0.000 2.366 159 K HA 0.272 4.628 4.320 0.060 0.000 0.198 159 K C 0.545 177.165 176.600 0.035 0.000 1.044 159 K CA 0.850 57.155 56.287 0.029 0.000 0.973 159 K CB -0.220 32.297 32.500 0.028 0.000 0.767 159 K HN 0.751 nan 8.250 nan 0.000 0.475 160 G N 1.569 110.392 108.800 0.039 0.000 2.220 160 G HA2 -0.001 3.995 3.960 0.060 0.000 0.232 160 G HA3 -0.001 3.995 3.960 0.060 0.000 0.232 160 G C -1.917 173.017 174.900 0.056 0.000 1.680 160 G CA -0.931 44.199 45.100 0.049 0.000 0.922 160 G HN 0.081 nan 8.290 nan 0.000 0.723 161 D N 0.980 121.419 120.400 0.065 0.000 2.339 161 D HA 0.522 5.198 4.640 0.060 0.000 0.245 161 D C 0.330 176.692 176.300 0.103 0.000 1.115 161 D CA 0.335 54.378 54.000 0.071 0.000 0.917 161 D CB 1.607 42.449 40.800 0.070 0.000 1.192 161 D HN 0.405 nan 8.370 nan 0.000 0.428 162 K N 0.706 121.171 120.400 0.108 0.000 2.422 162 K HA 0.594 4.950 4.320 0.060 0.000 0.251 162 K C -0.690 176.023 176.600 0.189 0.000 0.933 162 K CA -0.626 55.754 56.287 0.154 0.000 0.798 162 K CB 2.196 34.783 32.500 0.144 0.000 1.238 162 K HN 0.268 nan 8.250 nan 0.000 0.428 163 I N 1.764 122.499 120.570 0.275 0.000 2.509 163 I HA 0.607 4.813 4.170 0.060 0.000 0.293 163 I C -0.732 175.643 176.117 0.430 0.000 1.020 163 I CA -0.778 60.747 61.300 0.375 0.000 1.088 163 I CB 2.062 40.361 38.000 0.497 0.000 1.267 163 I HN 0.660 nan 8.210 nan 0.000 0.430 164 A N 6.722 129.834 122.820 0.487 0.000 2.475 164 A HA 0.818 5.174 4.320 0.060 0.000 0.301 164 A C -1.017 176.877 177.584 0.517 0.000 1.059 164 A CA -0.507 51.847 52.037 0.528 0.000 0.710 164 A CB 1.400 20.746 19.000 0.576 0.000 1.288 164 A HN 0.646 nan 8.150 nan 0.000 0.408 165 I N 1.577 122.410 120.570 0.438 0.000 2.336 165 I HA 0.281 4.487 4.170 0.060 0.000 0.292 165 I C -1.043 175.371 176.117 0.495 0.000 0.991 165 I CA -0.323 61.150 61.300 0.288 0.000 1.227 165 I CB 1.170 39.123 38.000 -0.079 0.000 1.366 165 I HN 0.633 nan 8.210 nan 0.000 0.466 166 W N 5.352 126.721 121.300 0.115 0.000 2.390 166 W HA 0.450 5.146 4.660 0.060 0.000 0.312 166 W C 0.581 177.196 176.519 0.161 0.000 1.123 166 W CA -0.788 56.676 57.345 0.199 0.000 1.202 166 W CB 1.377 31.053 29.460 0.360 0.000 1.251 166 W HN 0.381 nan 8.180 nan 0.000 0.511 167 T N -1.643 113.130 114.554 0.364 0.000 2.940 167 T HA 0.326 4.712 4.350 0.060 0.000 0.288 167 T C 0.570 175.425 174.700 0.259 0.000 1.045 167 T CA -0.445 61.820 62.100 0.275 0.000 1.018 167 T CB 1.997 71.003 68.868 0.229 0.000 1.151 167 T HN 0.298 nan 8.240 nan 0.000 0.529 168 T N -0.509 114.166 114.554 0.202 0.000 3.054 168 T HA 0.170 4.556 4.350 0.060 0.000 0.259 168 T C 0.019 174.803 174.700 0.141 0.000 1.092 168 T CA 0.684 62.897 62.100 0.189 0.000 1.121 168 T CB -0.359 68.603 68.868 0.158 0.000 0.912 168 T HN 0.735 nan 8.240 nan 0.000 0.489 169 E N -0.040 120.225 120.200 0.110 0.000 2.378 169 E HA 0.249 4.635 4.350 0.060 0.000 0.282 169 E C 0.716 177.350 176.600 0.057 0.000 0.910 169 E CA -0.504 55.938 56.400 0.071 0.000 0.816 169 E CB -0.070 29.661 29.700 0.052 0.000 1.359 169 E HN 0.211 nan 8.360 nan 0.000 0.397 170 C N 3.452 122.800 119.300 0.080 0.000 2.449 170 C HA 0.154 4.650 4.460 0.060 0.000 0.283 170 C C 1.296 176.335 174.990 0.080 0.000 1.453 170 C CA -0.019 59.075 59.018 0.128 0.000 1.779 170 C CB -0.254 27.592 27.740 0.178 0.000 1.779 170 C HN 0.625 nan 8.230 nan 0.000 0.546 171 E N 1.238 121.461 120.200 0.039 0.000 2.385 171 E HA 0.020 4.406 4.350 0.060 0.000 0.194 171 E C -0.203 176.406 176.600 0.015 0.000 1.013 171 E CA 0.258 56.680 56.400 0.037 0.000 0.866 171 E CB -0.430 29.280 29.700 0.015 0.000 0.832 171 E HN 0.680 nan 8.360 nan 0.000 0.500 172 N N 2.412 121.092 118.700 -0.034 0.000 2.819 172 N HA 0.001 4.777 4.740 0.060 0.000 0.284 172 N C 0.979 176.362 175.510 -0.213 0.000 1.196 172 N CA 0.108 53.101 53.050 -0.095 0.000 1.114 172 N CB 0.271 38.705 38.487 -0.089 0.000 1.437 172 N HN 0.157 nan 8.380 nan 0.000 0.518 173 R N 1.383 121.787 120.500 -0.160 0.000 2.096 173 R HA -0.205 4.171 4.340 0.060 0.000 0.240 173 R C 1.584 177.629 176.300 -0.424 0.000 1.139 173 R CA 1.625 57.554 56.100 -0.286 0.000 0.952 173 R CB 0.142 30.407 30.300 -0.058 0.000 0.854 173 R HN 0.541 nan 8.270 nan 0.000 0.436 174 E N -0.540 119.465 120.200 -0.324 0.000 2.072 174 E HA -0.147 4.239 4.350 0.060 0.000 0.190 174 E C 1.825 178.010 176.600 -0.692 0.000 0.982 174 E CA 0.949 57.121 56.400 -0.379 0.000 0.803 174 E CB -0.102 29.454 29.700 -0.240 0.000 0.755 174 E HN 0.468 nan 8.360 nan 0.000 0.453 175 A N 0.654 122.934 122.820 -0.902 0.000 1.851 175 A HA -0.183 4.172 4.320 0.060 0.000 0.216 175 A C 2.433 179.720 177.584 -0.494 0.000 1.195 175 A CA 1.786 53.211 52.037 -1.021 0.000 0.622 175 A CB -0.969 17.730 19.000 -0.502 0.000 0.831 175 A HN 0.232 nan 8.150 nan 0.000 0.444 176 V N -0.851 118.796 119.914 -0.445 0.000 2.343 176 V HA -0.223 3.933 4.120 0.060 0.000 0.247 176 V C 2.741 178.739 176.094 -0.160 0.000 1.051 176 V CA 2.518 64.586 62.300 -0.386 0.000 1.036 176 V CB -1.072 30.199 31.823 -0.919 0.000 0.654 176 V HN 0.640 nan 8.190 nan 0.000 0.451 177 T N -1.531 112.788 114.554 -0.391 0.000 2.821 177 T HA -0.207 4.179 4.350 0.060 0.000 0.267 177 T C 1.887 176.485 174.700 -0.171 0.000 1.046 177 T CA 1.797 63.745 62.100 -0.252 0.000 1.139 177 T CB -0.233 68.420 68.868 -0.358 0.000 0.871 177 T HN 0.729 nan 8.240 nan 0.000 0.454 178 H N 0.388 119.297 119.070 -0.268 0.000 2.389 178 H HA 0.119 4.711 4.556 0.059 0.000 0.299 178 H C 1.964 177.205 175.328 -0.145 0.000 1.081 178 H CA 1.403 57.364 56.048 -0.144 0.000 1.345 178 H CB -0.331 29.406 29.762 -0.042 0.000 1.393 178 H HN 0.366 nan 8.280 nan 0.000 0.520 179 I N -0.288 120.106 120.570 -0.293 0.000 2.202 179 I HA -0.169 4.037 4.170 0.060 0.000 0.242 179 I C 2.773 178.477 176.117 -0.687 0.000 1.091 179 I CA 1.238 62.170 61.300 -0.613 0.000 1.368 179 I CB -0.610 37.017 38.000 -0.621 0.000 1.058 179 I HN 0.449 nan 8.210 nan 0.000 0.410 180 G N 0.589 108.830 108.800 -0.932 0.000 2.446 180 G HA2 -0.265 3.731 3.960 0.060 0.000 0.217 180 G HA3 -0.265 3.731 3.960 0.060 0.000 0.217 180 G C 1.828 176.264 174.900 -0.774 0.000 1.168 180 G CA 0.433 44.559 45.100 -1.623 0.000 0.771 180 G HN 0.164 nan 8.290 nan 0.000 0.551 181 R N 0.181 120.379 120.500 -0.503 0.000 2.080 181 R HA -0.072 4.303 4.340 0.060 0.000 0.236 181 R C 2.690 178.860 176.300 -0.217 0.000 1.137 181 R CA 1.769 57.690 56.100 -0.298 0.000 0.943 181 R CB -0.805 29.372 30.300 -0.206 0.000 0.846 181 R HN 0.301 nan 8.270 nan 0.000 0.431 182 V N 0.449 120.243 119.914 -0.200 0.000 2.358 182 V HA -0.229 3.927 4.120 0.060 0.000 0.246 182 V C 2.155 178.307 176.094 0.097 0.000 1.047 182 V CA 1.647 63.918 62.300 -0.048 0.000 1.035 182 V CB -0.830 31.000 31.823 0.012 0.000 0.658 182 V HN 0.329 nan 8.190 nan 0.000 0.452 183 Y N 1.343 121.627 120.300 -0.026 0.000 2.145 183 Y HA -0.225 4.361 4.550 0.060 0.000 0.286 183 Y C 2.581 178.394 175.900 -0.145 0.000 1.145 183 Y CA 1.865 59.956 58.100 -0.016 0.000 1.148 183 Y CB -0.454 37.928 38.460 -0.129 0.000 0.981 183 Y HN 0.139 nan 8.280 nan 0.000 0.507 184 K N 0.344 120.585 120.400 -0.265 0.000 2.032 184 K HA -0.229 4.127 4.320 0.060 0.000 0.209 184 K C 1.933 178.396 176.600 -0.228 0.000 1.048 184 K CA 2.031 58.114 56.287 -0.341 0.000 0.927 184 K CB -0.140 32.190 32.500 -0.284 0.000 0.712 184 K HN 0.514 nan 8.250 nan 0.000 0.441 185 E N -0.017 120.098 120.200 -0.142 0.000 2.058 185 E HA -0.212 4.174 4.350 0.060 0.000 0.194 185 E C 2.184 178.736 176.600 -0.081 0.000 0.997 185 E CA 0.910 57.254 56.400 -0.092 0.000 0.801 185 E CB -0.074 29.588 29.700 -0.064 0.000 0.746 185 E HN 0.172 nan 8.360 nan 0.000 0.450 186 R N 0.617 121.077 120.500 -0.066 0.000 2.096 186 R HA -0.081 4.294 4.340 0.060 0.000 0.235 186 R C 2.391 178.648 176.300 -0.072 0.000 1.127 186 R CA 0.904 56.980 56.100 -0.040 0.000 0.968 186 R CB -0.571 29.745 30.300 0.026 0.000 0.861 186 R HN 0.279 nan 8.270 nan 0.000 0.440 187 L N -0.491 120.603 121.223 -0.214 0.000 2.376 187 L HA 0.056 4.432 4.340 0.060 0.000 0.219 187 L C 1.239 178.036 176.870 -0.122 0.000 1.133 187 L CA 0.724 55.369 54.840 -0.326 0.000 0.816 187 L CB -0.360 41.183 42.059 -0.860 0.000 0.933 187 L HN 0.376 nan 8.230 nan 0.000 0.449 188 G N 0.883 109.629 108.800 -0.091 0.000 2.198 188 G HA2 -0.292 3.703 3.960 0.060 0.000 0.260 188 G HA3 -0.292 3.703 3.960 0.060 0.000 0.260 188 G C 0.235 175.128 174.900 -0.013 0.000 1.025 188 G CA -0.116 44.973 45.100 -0.019 0.000 0.769 188 G HN 0.253 nan 8.290 nan 0.000 0.507 189 L N 1.436 122.602 121.223 -0.096 0.000 2.453 189 L HA 0.302 4.678 4.340 0.060 0.000 0.272 189 L C -0.819 176.031 176.870 -0.033 0.000 1.182 189 L CA -1.572 53.233 54.840 -0.059 0.000 0.858 189 L CB 0.243 42.217 42.059 -0.143 0.000 1.120 189 L HN 0.078 nan 8.230 nan 0.000 0.474 190 P HA 0.202 nan 4.420 nan 0.000 0.274 190 P C -2.312 174.984 177.300 -0.007 0.000 1.237 190 P CA -1.694 61.407 63.100 0.002 0.000 0.793 190 P CB 0.258 31.969 31.700 0.018 0.000 0.977 191 P HA -0.162 nan 4.420 nan 0.000 0.218 191 P C 1.559 178.861 177.300 0.005 0.000 1.146 191 P CA 1.532 64.629 63.100 -0.005 0.000 0.813 191 P CB -0.000 31.699 31.700 -0.002 0.000 0.778 192 K N -0.436 119.970 120.400 0.010 0.000 2.097 192 K HA -0.071 4.284 4.320 0.060 0.000 0.206 192 K C 0.816 177.429 176.600 0.022 0.000 1.049 192 K CA 0.809 57.107 56.287 0.017 0.000 0.933 192 K CB -0.395 32.117 32.500 0.021 0.000 0.717 192 K HN 0.112 nan 8.250 nan 0.000 0.442 193 I N 2.011 122.593 120.570 0.020 0.000 2.529 193 I HA 0.030 4.236 4.170 0.060 0.000 0.284 193 I C 0.182 176.311 176.117 0.019 0.000 1.082 193 I CA -0.228 61.086 61.300 0.024 0.000 1.406 193 I CB 0.962 38.975 38.000 0.022 0.000 1.405 193 I HN -0.294 nan 8.210 nan 0.000 0.548 194 V N 7.393 127.331 119.914 0.040 0.000 2.487 194 V HA 0.483 4.639 4.120 0.060 0.000 0.298 194 V C 0.052 176.202 176.094 0.094 0.000 1.028 194 V CA -0.653 61.683 62.300 0.060 0.000 0.860 194 V CB 2.329 34.192 31.823 0.066 0.000 0.991 194 V HN 0.595 nan 8.190 nan 0.000 0.427 195 I N 2.375 123.026 120.570 0.135 0.000 2.562 195 I HA 0.989 5.194 4.170 0.060 0.000 0.301 195 I C 0.307 176.665 176.117 0.403 0.000 1.003 195 I CA -0.507 60.929 61.300 0.228 0.000 1.127 195 I CB 2.079 40.201 38.000 0.203 0.000 1.304 195 I HN 0.616 nan 8.210 nan 0.000 0.446 196 G N 3.075 112.079 108.800 0.340 0.000 2.454 196 G HA2 0.503 4.499 3.960 0.060 0.000 0.329 196 G HA3 0.503 4.499 3.960 0.060 0.000 0.329 196 G C -2.108 172.827 174.900 0.058 0.000 1.177 196 G CA -0.607 44.633 45.100 0.233 0.000 0.951 196 G HN 0.707 nan 8.290 nan 0.000 0.485 197 Y N 0.484 120.518 120.300 -0.444 0.000 2.335 197 Y HA 0.587 5.173 4.550 0.060 0.000 0.338 197 Y C -0.026 175.602 175.900 -0.453 0.000 0.977 197 Y CA -0.669 56.950 58.100 -0.801 0.000 1.114 197 Y CB 1.647 39.236 38.460 -1.450 0.000 1.182 197 Y HN 0.465 nan 8.280 nan 0.000 0.463 198 Q N 3.456 122.774 119.800 -0.804 0.000 2.337 198 Q HA 0.387 4.763 4.340 0.060 0.000 0.266 198 Q C -0.708 174.805 176.000 -0.811 0.000 1.023 198 Q CA -1.048 54.404 55.803 -0.585 0.000 0.829 198 Q CB 1.968 30.456 28.738 -0.418 0.000 1.306 198 Q HN 0.785 nan 8.270 nan 0.000 0.449 199 S N 1.225 116.605 115.700 -0.532 0.000 2.576 199 S HA 0.106 4.612 4.470 0.060 0.000 0.276 199 S C 0.545 174.802 174.600 -0.571 0.000 1.339 199 S CA -0.328 57.557 58.200 -0.524 0.000 1.039 199 S CB 0.578 63.608 63.200 -0.283 0.000 0.902 199 S HN 0.661 nan 8.310 nan 0.000 0.516 200 H N 2.528 121.292 119.070 -0.510 0.000 2.457 200 H HA 0.047 4.639 4.556 0.060 0.000 0.294 200 H C 2.358 177.234 175.328 -0.754 0.000 1.064 200 H CA 1.467 57.081 56.048 -0.724 0.000 1.330 200 H CB -0.937 28.424 29.762 -0.668 0.000 1.395 200 H HN 0.806 nan 8.280 nan 0.000 0.541 201 A N 1.397 123.991 122.820 -0.376 0.000 1.865 201 A HA -0.190 4.165 4.320 0.060 0.000 0.217 201 A C 2.103 179.472 177.584 -0.358 0.000 1.191 201 A CA 1.955 53.793 52.037 -0.332 0.000 0.623 201 A CB -0.307 18.564 19.000 -0.215 0.000 0.826 201 A HN 0.273 nan 8.150 nan 0.000 0.444 202 D N -0.502 119.702 120.400 -0.326 0.000 2.097 202 D HA -0.098 4.578 4.640 0.060 0.000 0.195 202 D C 2.074 178.172 176.300 -0.335 0.000 0.989 202 D CA 1.938 55.765 54.000 -0.289 0.000 0.827 202 D CB -0.895 39.755 40.800 -0.251 0.000 0.966 202 D HN 0.425 nan 8.370 nan 0.000 0.456 203 T N 0.841 115.142 114.554 -0.421 0.000 2.759 203 T HA -0.116 4.270 4.350 0.060 0.000 0.269 203 T C 1.937 176.302 174.700 -0.558 0.000 1.042 203 T CA 1.483 63.338 62.100 -0.409 0.000 1.140 203 T CB -0.229 68.423 68.868 -0.360 0.000 0.864 203 T HN 0.208 nan 8.240 nan 0.000 0.455 204 A N 0.773 123.040 122.820 -0.921 0.000 2.167 204 A HA 0.167 4.523 4.320 0.060 0.000 0.214 204 A C 1.534 178.878 177.584 -0.399 0.000 1.151 204 A CA 0.579 52.037 52.037 -0.966 0.000 0.735 204 A CB -0.327 17.959 19.000 -1.191 0.000 0.802 204 A HN 0.414 nan 8.150 nan 0.000 0.467 212 K N 3.701 124.031 120.400 -0.118 0.000 2.202 212 K HA 0.528 4.884 4.320 0.060 0.000 0.264 212 K C -0.150 176.367 176.600 -0.139 0.000 1.010 212 K CA -0.819 55.400 56.287 -0.113 0.000 0.940 212 K CB 0.437 32.867 32.500 -0.116 0.000 0.983 212 K HN 0.338 nan 8.250 nan 0.000 0.475 213 N N 1.772 120.400 118.700 -0.120 0.000 2.434 213 N HA 0.110 4.886 4.740 0.060 0.000 0.272 213 N C 0.472 175.863 175.510 -0.197 0.000 1.040 213 N CA -0.495 52.478 53.050 -0.129 0.000 0.956 213 N CB 1.389 39.844 38.487 -0.054 0.000 1.108 213 N HN 0.469 nan 8.380 nan 0.000 0.481 214 R N 1.446 121.774 120.500 -0.286 0.000 2.115 214 R HA 0.136 4.512 4.340 0.060 0.000 0.226 214 R C -0.078 175.663 176.300 -0.932 0.000 1.100 214 R CA 1.022 56.759 56.100 -0.606 0.000 0.980 214 R CB -0.140 29.738 30.300 -0.702 0.000 0.875 214 R HN 0.464 nan 8.270 nan 0.000 0.445 215 F N -1.278 118.630 119.950 -0.071 0.000 2.645 215 F HA 0.424 4.987 4.527 0.060 0.000 0.310 215 F C -0.210 175.649 175.800 0.100 0.000 1.102 215 F CA -1.515 56.481 58.000 -0.007 0.000 0.952 215 F CB 1.678 40.666 39.000 -0.021 0.000 1.326 215 F HN -0.287 nan 8.300 nan 0.000 0.456 216 V N 0.105 120.269 119.914 0.416 0.000 3.040 216 V HA 0.972 5.128 4.120 0.060 0.000 0.312 216 V C -1.778 174.549 176.094 0.388 0.000 1.115 216 V CA -0.714 61.838 62.300 0.420 0.000 0.998 216 V CB 1.696 33.652 31.823 0.223 0.000 1.042 216 V HN 0.906 nan 8.190 nan 0.000 0.433 217 V N 0.000 120.083 119.914 0.282 0.000 2.409 217 V HA 0.000 4.156 4.120 0.060 0.000 0.244 217 V CA 0.000 62.330 62.300 0.049 0.000 1.235 217 V CB 0.000 31.713 31.823 -0.184 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556