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 1ejh_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 NRDAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXX 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 0.000 176.682 176.600 0.137 0.000 1.382 32 E CA 0.000 56.454 56.400 0.089 0.000 0.976 32 E CB 0.000 29.746 29.700 0.077 0.000 0.812 33 H N -2.068 117.102 119.070 0.167 0.000 3.566 33 H HA 0.491 5.047 4.556 0.001 0.000 0.259 33 H C 1.218 176.684 175.328 0.230 0.000 1.184 33 H CA 1.065 57.249 56.048 0.226 0.000 1.107 33 H CB -0.351 29.512 29.762 0.167 0.000 1.726 33 H HN 0.451 nan 8.280 nan 0.000 0.743 34 Y N 1.222 121.558 120.300 0.060 0.000 2.397 34 Y HA 0.403 4.954 4.550 0.001 0.000 0.292 34 Y C 0.535 176.453 175.900 0.030 0.000 1.115 34 Y CA -0.204 57.922 58.100 0.043 0.000 1.208 34 Y CB 0.124 38.599 38.460 0.025 0.000 1.046 34 Y HN 0.353 nan 8.280 nan 0.000 0.552 35 I N 2.399 122.880 120.570 -0.149 0.000 2.519 35 I HA 0.094 4.265 4.170 0.001 0.000 0.287 35 I C 0.270 176.264 176.117 -0.206 0.000 1.047 35 I CA -0.427 60.712 61.300 -0.269 0.000 1.381 35 I CB 0.879 38.757 38.000 -0.205 0.000 1.417 35 I HN -0.047 nan 8.210 nan 0.000 0.540 36 K N 3.794 124.096 120.400 -0.164 0.000 2.168 36 K HA 0.254 4.574 4.320 0.001 0.000 0.258 36 K C -0.891 175.646 176.600 -0.106 0.000 1.010 36 K CA -0.458 55.813 56.287 -0.027 0.000 0.929 36 K CB 0.420 32.926 32.500 0.010 0.000 0.998 36 K HN 0.445 nan 8.250 nan 0.000 0.479 37 H N 2.208 121.304 119.070 0.044 0.000 2.661 37 H HA 0.179 4.736 4.556 0.001 0.000 0.290 37 H C -2.200 173.166 175.328 0.064 0.000 1.082 37 H CA -1.951 54.127 56.048 0.049 0.000 1.234 37 H CB 0.409 30.206 29.762 0.058 0.000 1.387 37 H HN 0.344 nan 8.280 nan 0.000 0.476 38 P HA 0.020 nan 4.420 nan 0.000 0.271 38 P C -0.274 177.101 177.300 0.125 0.000 1.216 38 P CA -0.139 63.027 63.100 0.110 0.000 0.776 38 P CB 1.489 33.225 31.700 0.059 0.000 0.881 39 L N 1.865 123.176 121.223 0.148 0.000 2.454 39 L HA 0.211 4.552 4.340 0.001 0.000 0.256 39 L C 2.199 179.143 176.870 0.123 0.000 1.136 39 L CA -0.481 54.456 54.840 0.162 0.000 0.804 39 L CB 0.261 42.480 42.059 0.267 0.000 1.181 39 L HN 0.326 nan 8.230 nan 0.000 0.469 40 Q N 0.886 120.760 119.800 0.124 0.000 2.172 40 Q HA -0.022 4.319 4.340 0.001 0.000 0.200 40 Q C -0.276 175.736 176.000 0.020 0.000 0.964 40 Q CA 1.500 57.344 55.803 0.069 0.000 0.855 40 Q CB 0.209 28.992 28.738 0.074 0.000 0.918 40 Q HN 0.691 nan 8.270 nan 0.000 0.444 41 N N -0.850 117.864 118.700 0.023 0.000 2.380 41 N HA 0.368 5.109 4.740 0.001 0.000 0.290 41 N C -1.539 173.825 175.510 -0.243 0.000 1.236 41 N CA -0.823 52.096 53.050 -0.219 0.000 0.780 41 N CB 1.494 39.631 38.487 -0.583 0.000 1.438 41 N HN -0.039 nan 8.380 nan 0.000 0.491 42 R N 0.697 120.986 120.500 -0.350 0.000 2.312 42 R HA 0.399 4.740 4.340 0.001 0.000 0.311 42 R C -1.413 174.581 176.300 -0.510 0.000 1.004 42 R CA -0.382 55.557 56.100 -0.269 0.000 0.902 42 R CB 0.619 30.820 30.300 -0.164 0.000 1.073 42 R HN 0.536 nan 8.270 nan 0.000 0.457 43 W N 2.196 123.187 121.300 -0.515 0.000 2.706 43 W HA 0.642 5.303 4.660 0.001 0.000 0.346 43 W C -0.669 175.575 176.519 -0.457 0.000 1.071 43 W CA -0.631 56.414 57.345 -0.499 0.000 1.206 43 W CB 1.975 31.028 29.460 -0.680 0.000 1.413 43 W HN 0.592 nan 8.180 nan 0.000 0.542 44 A N 2.452 125.363 122.820 0.152 0.000 2.343 44 A HA 0.754 5.075 4.320 0.001 0.000 0.316 44 A C -1.871 175.909 177.584 0.327 0.000 1.104 44 A CA -0.782 51.332 52.037 0.129 0.000 0.768 44 A CB 1.085 20.146 19.000 0.102 0.000 1.213 44 A HN 0.689 nan 8.150 nan 0.000 0.456 45 L N 2.305 123.679 121.223 0.251 0.000 2.275 45 L HA 0.776 5.117 4.340 0.001 0.000 0.288 45 L C -1.320 175.725 176.870 0.291 0.000 1.046 45 L CA -0.124 54.960 54.840 0.407 0.000 0.805 45 L CB 0.331 42.629 42.059 0.398 0.000 1.193 45 L HN 0.707 nan 8.230 nan 0.000 0.426 46 W N 4.729 126.249 121.300 0.368 0.000 2.647 46 W HA 0.593 5.254 4.660 0.001 0.000 0.353 46 W C -0.916 175.864 176.519 0.434 0.000 1.080 46 W CA -0.306 57.218 57.345 0.298 0.000 1.208 46 W CB 1.378 30.926 29.460 0.148 0.000 1.396 46 W HN 0.353 nan 8.180 nan 0.000 0.573 47 F N 2.632 122.817 119.950 0.392 0.000 2.578 47 F HA 0.622 5.150 4.527 0.001 0.000 0.311 47 F C -1.828 174.048 175.800 0.127 0.000 1.094 47 F CA -2.010 56.108 58.000 0.197 0.000 0.923 47 F CB 1.189 40.241 39.000 0.086 0.000 1.230 47 F HN 0.159 nan 8.300 nan 0.000 0.450 48 F N 4.657 124.054 119.950 -0.921 0.000 2.507 48 F HA 0.711 5.238 4.527 0.001 0.000 0.325 48 F C -1.001 174.154 175.800 -1.075 0.000 1.116 48 F CA -0.347 57.185 58.000 -0.781 0.000 0.930 48 F CB 1.098 39.740 39.000 -0.596 0.000 1.146 48 F HN 0.687 nan 8.300 nan 0.000 0.447 49 K N 3.774 123.333 120.400 -1.401 0.000 2.307 49 K HA 0.331 4.652 4.320 0.001 0.000 0.263 49 K C -0.648 175.280 176.600 -1.121 0.000 0.973 49 K CA -0.744 54.984 56.287 -0.932 0.000 0.846 49 K CB 0.728 32.995 32.500 -0.389 0.000 1.100 49 K HN 0.891 nan 8.250 nan 0.000 0.438 50 N N 2.857 121.176 118.700 -0.635 0.000 3.103 50 N HA -0.052 4.689 4.740 0.001 0.000 0.305 50 N C -0.949 174.434 175.510 -0.211 0.000 1.232 50 N CA -0.117 52.736 53.050 -0.328 0.000 1.190 50 N CB 0.186 38.698 38.487 0.041 0.000 1.461 50 N HN 0.698 nan 8.380 nan 0.000 0.538 51 D N 1.637 121.867 120.400 -0.284 0.000 2.317 51 D HA 0.056 4.696 4.640 0.001 0.000 0.234 51 D C -0.273 175.967 176.300 -0.101 0.000 1.112 51 D CA -0.348 53.559 54.000 -0.155 0.000 0.840 51 D CB 0.905 41.611 40.800 -0.157 0.000 1.078 51 D HN 0.275 nan 8.370 nan 0.000 0.486 52 K N 2.208 122.581 120.400 -0.044 0.000 2.686 52 K HA 0.082 4.402 4.320 0.001 0.000 0.244 52 K C -0.056 176.537 176.600 -0.013 0.000 1.262 52 K CA -0.072 56.210 56.287 -0.009 0.000 1.199 52 K CB -0.098 32.407 32.500 0.007 0.000 1.428 52 K HN 0.086 nan 8.250 nan 0.000 0.247 53 S N 2.159 117.843 115.700 -0.027 0.000 2.397 53 S HA 0.186 4.657 4.470 0.001 0.000 0.190 53 S C -1.482 173.102 174.600 -0.026 0.000 1.100 53 S CA -0.714 57.473 58.200 -0.023 0.000 1.150 53 S CB 0.085 63.267 63.200 -0.030 0.000 1.302 53 S HN 0.547 nan 8.310 nan 0.000 0.417 54 K N 2.082 122.480 120.400 -0.002 0.000 5.333 54 K HA -0.118 4.203 4.320 0.001 0.000 0.821 54 K C -0.137 176.486 176.600 0.037 0.000 2.144 54 K CA 0.473 56.766 56.287 0.010 0.000 1.648 54 K CB -1.314 31.182 32.500 -0.007 0.000 3.100 54 K HN 0.956 nan 8.250 nan 0.000 0.215 55 T N 0.943 115.535 114.554 0.063 0.000 2.785 55 T HA -0.183 4.168 4.350 0.001 0.000 0.339 55 T C 1.185 175.990 174.700 0.174 0.000 1.047 55 T CA 1.055 63.225 62.100 0.116 0.000 1.135 55 T CB 0.209 69.141 68.868 0.106 0.000 1.085 55 T HN 0.659 nan 8.240 nan 0.000 0.510 56 W N 1.948 123.281 121.300 0.055 0.000 2.302 56 W HA -0.220 4.441 4.660 0.001 0.000 0.320 56 W C 2.498 179.087 176.519 0.116 0.000 1.241 56 W CA 1.703 59.100 57.345 0.087 0.000 1.264 56 W CB -0.381 29.006 29.460 -0.121 0.000 1.154 56 W HN 0.843 nan 8.180 nan 0.000 0.483 57 Q N -0.228 119.706 119.800 0.222 0.000 2.425 57 Q HA 0.062 4.403 4.340 0.001 0.000 0.213 57 Q C 1.125 177.107 176.000 -0.030 0.000 0.950 57 Q CA 0.517 56.336 55.803 0.025 0.000 0.979 57 Q CB -0.228 28.606 28.738 0.160 0.000 0.997 57 Q HN 0.392 nan 8.270 nan 0.000 0.509 58 A N -0.053 122.743 122.820 -0.040 0.000 2.042 58 A HA 0.076 4.396 4.320 0.001 0.000 0.204 58 A C 1.384 178.917 177.584 -0.084 0.000 1.712 58 A CA -0.028 51.990 52.037 -0.031 0.000 0.890 58 A CB 0.005 19.000 19.000 -0.009 0.000 1.176 58 A HN 0.376 nan 8.150 nan 0.000 0.573 59 N N 0.486 119.080 118.700 -0.176 0.000 2.635 59 N HA -0.054 4.687 4.740 0.001 0.000 0.191 59 N C -0.113 175.215 175.510 -0.304 0.000 1.155 59 N CA 0.363 53.195 53.050 -0.364 0.000 0.927 59 N CB -0.219 37.779 38.487 -0.815 0.000 0.976 59 N HN 0.329 nan 8.380 nan 0.000 0.448 60 L N 2.262 123.415 121.223 -0.118 0.000 2.315 60 L HA 0.180 4.521 4.340 0.001 0.000 0.283 60 L C -0.198 176.768 176.870 0.160 0.000 1.089 60 L CA 0.202 55.038 54.840 -0.007 0.000 0.833 60 L CB 0.170 42.100 42.059 -0.215 0.000 1.170 60 L HN -0.145 nan 8.230 nan 0.000 0.442 61 R N 4.324 124.977 120.500 0.255 0.000 2.686 61 R HA 0.486 4.827 4.340 0.001 0.000 0.283 61 R C -1.394 175.001 176.300 0.159 0.000 0.978 61 R CA -1.069 55.161 56.100 0.217 0.000 0.897 61 R CB 1.820 32.191 30.300 0.118 0.000 1.192 61 R HN 0.487 nan 8.270 nan 0.000 0.457 62 L N 3.745 124.798 121.223 -0.284 0.000 2.281 62 L HA 0.339 4.680 4.340 0.001 0.000 0.285 62 L C 0.822 177.512 176.870 -0.301 0.000 1.074 62 L CA 0.386 54.751 54.840 -0.792 0.000 0.817 62 L CB 0.410 41.697 42.059 -1.288 0.000 1.168 62 L HN 0.731 nan 8.230 nan 0.000 0.434 63 I N 2.083 122.564 120.570 -0.150 0.000 2.385 63 I HA 0.070 4.240 4.170 0.001 0.000 0.244 63 I C 0.779 176.877 176.117 -0.032 0.000 1.089 63 I CA 0.747 62.034 61.300 -0.022 0.000 1.410 63 I CB 0.090 38.149 38.000 0.100 0.000 1.117 63 I HN 0.735 nan 8.210 nan 0.000 0.429 64 S N -0.451 115.240 115.700 -0.016 0.000 2.595 64 S HA 0.416 4.886 4.470 0.001 0.000 0.270 64 S C -1.586 173.060 174.600 0.077 0.000 1.145 64 S CA -0.892 57.329 58.200 0.035 0.000 0.825 64 S CB 1.437 64.697 63.200 0.100 0.000 1.107 64 S HN 0.043 nan 8.310 nan 0.000 0.461 65 K N 1.185 121.634 120.400 0.081 0.000 2.328 65 K HA 0.787 5.108 4.320 0.001 0.000 0.246 65 K C -1.391 175.313 176.600 0.173 0.000 0.955 65 K CA -0.675 55.636 56.287 0.041 0.000 0.817 65 K CB 1.615 34.098 32.500 -0.028 0.000 1.208 65 K HN 0.559 nan 8.250 nan 0.000 0.432 66 F N -0.740 119.295 119.950 0.141 0.000 2.641 66 F HA 0.387 4.914 4.527 0.001 0.000 0.308 66 F C -0.914 174.994 175.800 0.180 0.000 1.105 66 F CA -1.159 56.925 58.000 0.142 0.000 0.964 66 F CB 1.263 40.354 39.000 0.153 0.000 1.294 66 F HN 0.501 nan 8.300 nan 0.000 0.442 67 D N -0.782 119.808 120.400 0.318 0.000 2.594 67 D HA 0.232 4.872 4.640 0.001 0.000 0.256 67 D C -0.190 176.271 176.300 0.268 0.000 1.393 67 D CA 0.232 54.373 54.000 0.234 0.000 0.797 67 D CB 0.284 41.142 40.800 0.097 0.000 1.110 67 D HN 0.790 nan 8.370 nan 0.000 0.495 68 T N -3.656 111.102 114.554 0.341 0.000 2.901 68 T HA 0.459 4.810 4.350 0.001 0.000 0.293 68 T C 1.019 175.867 174.700 0.247 0.000 1.084 68 T CA -0.626 61.623 62.100 0.249 0.000 1.008 68 T CB 1.708 70.688 68.868 0.188 0.000 1.170 68 T HN -0.239 nan 8.240 nan 0.000 0.509 69 V N 1.201 121.231 119.914 0.193 0.000 2.358 69 V HA -0.084 4.037 4.120 0.001 0.000 0.246 69 V C 2.647 178.874 176.094 0.223 0.000 1.047 69 V CA 2.003 64.389 62.300 0.144 0.000 1.035 69 V CB -1.039 30.867 31.823 0.138 0.000 0.658 69 V HN 0.918 nan 8.190 nan 0.000 0.452 70 E N 0.463 120.807 120.200 0.240 0.000 2.058 70 E HA -0.206 4.145 4.350 0.001 0.000 0.194 70 E C 1.980 178.685 176.600 0.174 0.000 0.997 70 E CA 1.600 58.144 56.400 0.239 0.000 0.801 70 E CB -0.375 29.437 29.700 0.186 0.000 0.746 70 E HN 0.581 nan 8.360 nan 0.000 0.450 71 D N -0.351 120.130 120.400 0.136 0.000 2.178 71 D HA -0.131 4.510 4.640 0.001 0.000 0.202 71 D C 1.719 177.953 176.300 -0.109 0.000 0.974 71 D CA 0.509 54.560 54.000 0.085 0.000 0.841 71 D CB -0.272 40.633 40.800 0.175 0.000 0.953 71 D HN 0.144 nan 8.370 nan 0.000 0.478 72 F N 0.443 120.132 119.950 -0.435 0.000 2.069 72 F HA -0.197 4.331 4.527 0.001 0.000 0.298 72 F C 2.025 177.467 175.800 -0.596 0.000 1.113 72 F CA 1.527 58.875 58.000 -1.087 0.000 1.214 72 F CB -0.782 37.509 39.000 -1.182 0.000 0.978 72 F HN -0.057 nan 8.300 nan 0.000 0.474 73 W N 0.414 121.426 121.300 -0.480 0.000 2.363 73 W HA -0.096 4.564 4.660 0.001 0.000 0.296 73 W C 2.638 179.000 176.519 -0.261 0.000 1.212 73 W CA 1.285 58.383 57.345 -0.412 0.000 1.260 73 W CB -0.802 28.597 29.460 -0.102 0.000 1.131 73 W HN 0.144 nan 8.180 nan 0.000 0.530 74 A N -0.182 122.680 122.820 0.071 0.000 2.019 74 A HA -0.158 4.163 4.320 0.001 0.000 0.219 74 A C 1.839 179.468 177.584 0.076 0.000 1.164 74 A CA 1.610 53.718 52.037 0.119 0.000 0.644 74 A CB -0.639 18.410 19.000 0.082 0.000 0.805 74 A HN 0.331 nan 8.150 nan 0.000 0.449 75 L N -2.390 118.762 121.223 -0.119 0.000 2.130 75 L HA 0.086 4.426 4.340 0.001 0.000 0.200 75 L C 2.224 178.994 176.870 -0.167 0.000 1.075 75 L CA 1.867 56.636 54.840 -0.117 0.000 0.768 75 L CB -0.893 41.065 42.059 -0.168 0.000 0.933 75 L HN 0.414 nan 8.230 nan 0.000 0.451 76 Y N 0.964 120.949 120.300 -0.524 0.000 2.128 76 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 76 Y C 2.266 178.027 175.900 -0.232 0.000 1.154 76 Y CA 2.155 59.964 58.100 -0.485 0.000 1.149 76 Y CB -0.432 37.460 38.460 -0.947 0.000 0.976 76 Y HN 0.360 nan 8.280 nan 0.000 0.505 77 N N -0.665 117.901 118.700 -0.224 0.000 2.443 77 N HA -0.152 4.589 4.740 0.001 0.000 0.184 77 N C 0.488 175.610 175.510 -0.646 0.000 1.037 77 N CA 1.277 54.093 53.050 -0.390 0.000 0.896 77 N CB -0.341 37.953 38.487 -0.322 0.000 0.959 77 N HN 0.559 nan 8.380 nan 0.000 0.442 78 H N -0.531 118.441 119.070 -0.163 0.000 2.512 78 H HA 0.276 4.832 4.556 0.001 0.000 0.276 78 H C 0.373 175.631 175.328 -0.118 0.000 1.126 78 H CA -0.192 55.784 56.048 -0.119 0.000 1.060 78 H CB 0.739 30.454 29.762 -0.078 0.000 1.646 78 H HN 0.210 nan 8.280 nan 0.000 0.571 79 I N -1.746 118.754 120.570 -0.116 0.000 2.892 79 I HA 0.439 4.610 4.170 0.001 0.000 0.306 79 I C -0.033 176.049 176.117 -0.057 0.000 1.078 79 I CA -1.590 59.675 61.300 -0.059 0.000 1.032 79 I CB 2.068 40.049 38.000 -0.031 0.000 1.229 79 I HN -0.292 nan 8.210 nan 0.000 0.435 80 Q N 2.823 122.643 119.800 0.033 0.000 2.315 80 Q HA 0.271 4.612 4.340 0.001 0.000 0.289 80 Q C -0.894 175.197 176.000 0.153 0.000 1.044 80 Q CA 0.432 56.270 55.803 0.058 0.000 0.920 80 Q CB 0.516 29.274 28.738 0.034 0.000 1.214 80 Q HN 0.622 nan 8.270 nan 0.000 0.392 81 L N 2.881 124.154 121.223 0.084 0.000 2.461 81 L HA 0.004 4.345 4.340 0.001 0.000 0.272 81 L C 1.390 178.407 176.870 0.245 0.000 1.197 81 L CA -0.011 54.911 54.840 0.137 0.000 0.836 81 L CB 0.612 42.722 42.059 0.086 0.000 1.105 81 L HN 0.831 nan 8.230 nan 0.000 0.477 82 S N 0.323 116.216 115.700 0.322 0.000 2.370 82 S HA -0.183 4.288 4.470 0.001 0.000 0.226 82 S C 1.938 176.633 174.600 0.157 0.000 1.033 82 S CA 1.639 60.000 58.200 0.268 0.000 1.011 82 S CB -0.154 63.172 63.200 0.209 0.000 0.852 82 S HN 0.906 nan 8.310 nan 0.000 0.457 83 S N 1.907 117.696 115.700 0.147 0.000 2.469 83 S HA 0.000 4.471 4.470 0.001 0.000 0.238 83 S C 1.114 175.760 174.600 0.076 0.000 0.998 83 S CA 0.804 59.063 58.200 0.099 0.000 0.957 83 S CB -0.270 62.986 63.200 0.093 0.000 0.764 83 S HN 0.398 nan 8.310 nan 0.000 0.514 84 N N 0.790 119.541 118.700 0.085 0.000 2.203 84 N HA 0.365 5.106 4.740 0.001 0.000 0.207 84 N C -0.276 175.269 175.510 0.058 0.000 1.130 84 N CA -0.004 53.082 53.050 0.060 0.000 0.861 84 N CB 0.258 38.773 38.487 0.047 0.000 1.005 84 N HN 0.450 nan 8.380 nan 0.000 0.507 85 L N 1.442 122.709 121.223 0.073 0.000 2.418 85 L HA 0.385 4.726 4.340 0.001 0.000 0.265 85 L C 0.964 177.863 176.870 0.048 0.000 1.143 85 L CA -0.563 54.316 54.840 0.067 0.000 0.809 85 L CB 0.712 42.812 42.059 0.067 0.000 1.124 85 L HN -0.038 nan 8.230 nan 0.000 0.456 86 M N 0.714 120.341 119.600 0.044 0.000 2.291 86 M HA 0.471 4.952 4.480 0.001 0.000 0.324 86 M C -2.458 173.854 176.300 0.019 0.000 1.148 86 M CA -1.956 53.361 55.300 0.028 0.000 1.104 86 M CB -0.104 32.509 32.600 0.022 0.000 1.483 86 M HN 0.157 nan 8.290 nan 0.000 0.467 87 P HA 0.056 nan 4.420 nan 0.000 0.261 87 P C 0.748 178.061 177.300 0.021 0.000 1.173 87 P CA 1.551 64.664 63.100 0.022 0.000 0.760 87 P CB 0.281 31.995 31.700 0.023 0.000 0.783 88 G N 1.096 109.917 108.800 0.035 0.000 2.176 88 G HA2 -0.210 3.751 3.960 0.001 0.000 0.232 88 G HA3 -0.210 3.751 3.960 0.001 0.000 0.232 88 G C 0.190 175.138 174.900 0.080 0.000 0.986 88 G CA -0.242 44.899 45.100 0.069 0.000 0.643 88 G HN 0.656 nan 8.290 nan 0.000 0.522 89 C N 1.430 120.721 119.300 -0.014 0.000 2.358 89 C HA 0.842 5.302 4.460 0.001 0.000 0.354 89 C C -0.242 174.670 174.990 -0.130 0.000 1.183 89 C CA -0.710 58.217 59.018 -0.152 0.000 2.150 89 C CB 1.373 28.962 27.740 -0.253 0.000 2.361 89 C HN 0.503 nan 8.230 nan 0.000 0.535 90 D N -0.564 119.690 120.400 -0.245 0.000 2.581 90 D HA 0.391 5.032 4.640 0.001 0.000 0.232 90 D C -1.440 174.774 176.300 -0.142 0.000 1.143 90 D CA -0.182 53.731 54.000 -0.146 0.000 0.881 90 D CB 1.352 42.121 40.800 -0.052 0.000 1.500 90 D HN 0.553 nan 8.370 nan 0.000 0.458 91 Y N -0.093 120.204 120.300 -0.006 0.000 2.429 91 Y HA 0.463 5.014 4.550 0.001 0.000 0.342 91 Y C -0.088 175.934 175.900 0.205 0.000 1.004 91 Y CA -0.526 57.684 58.100 0.184 0.000 1.075 91 Y CB 2.259 40.808 38.460 0.149 0.000 1.214 91 Y HN 0.143 nan 8.280 nan 0.000 0.455 92 S N 3.505 119.596 115.700 0.652 0.000 2.677 92 S HA 0.371 4.842 4.470 0.001 0.000 0.283 92 S C -1.740 173.348 174.600 0.813 0.000 1.159 92 S CA -0.555 58.034 58.200 0.649 0.000 1.001 92 S CB 1.358 64.769 63.200 0.352 0.000 1.032 92 S HN 0.483 nan 8.310 nan 0.000 0.487 93 L N 4.495 126.158 121.223 0.733 0.000 2.276 93 L HA 0.733 5.074 4.340 0.001 0.000 0.286 93 L C -1.783 175.389 176.870 0.503 0.000 1.024 93 L CA -0.031 55.151 54.840 0.570 0.000 0.826 93 L CB 0.065 42.264 42.059 0.233 0.000 1.211 93 L HN 0.528 nan 8.230 nan 0.000 0.422 94 F N 2.896 123.147 119.950 0.502 0.000 2.577 94 F HA 0.512 5.040 4.527 0.001 0.000 0.318 94 F C 0.269 176.233 175.800 0.274 0.000 1.065 94 F CA -0.943 57.288 58.000 0.385 0.000 0.929 94 F CB 1.703 40.799 39.000 0.161 0.000 1.237 94 F HN 0.259 nan 8.300 nan 0.000 0.468 95 K N 1.096 121.508 120.400 0.020 0.000 2.485 95 K HA -0.008 4.313 4.320 0.001 0.000 0.277 95 K C -0.570 175.977 176.600 -0.089 0.000 0.990 95 K CA -0.048 55.977 56.287 -0.437 0.000 0.994 95 K CB 0.224 32.429 32.500 -0.492 0.000 0.906 95 K HN 0.501 nan 8.250 nan 0.000 0.488 96 D N 0.945 121.241 120.400 -0.174 0.000 2.533 96 D HA 0.004 4.645 4.640 0.001 0.000 0.236 96 D C 1.060 177.365 176.300 0.008 0.000 1.137 96 D CA 1.940 55.918 54.000 -0.037 0.000 0.867 96 D CB 0.373 41.113 40.800 -0.100 0.000 1.170 96 D HN 0.673 nan 8.370 nan 0.000 0.474 97 G N 2.917 111.769 108.800 0.086 0.000 2.195 97 G HA2 -0.216 3.745 3.960 0.001 0.000 0.246 97 G HA3 -0.216 3.745 3.960 0.001 0.000 0.246 97 G C 0.421 175.381 174.900 0.098 0.000 0.984 97 G CA 0.160 45.306 45.100 0.078 0.000 0.633 97 G HN 0.545 nan 8.290 nan 0.000 0.525 98 I N 1.819 122.472 120.570 0.138 0.000 2.382 98 I HA 0.320 4.491 4.170 0.001 0.000 0.285 98 I C 0.159 176.290 176.117 0.023 0.000 1.007 98 I CA -0.715 60.663 61.300 0.130 0.000 1.142 98 I CB 1.405 39.554 38.000 0.248 0.000 1.289 98 I HN 0.078 nan 8.210 nan 0.000 0.453 99 E N 7.753 127.867 120.200 -0.143 0.000 2.373 99 E HA 0.126 4.476 4.350 0.001 0.000 0.267 99 E C -1.959 174.118 176.600 -0.872 0.000 1.032 99 E CA -1.570 54.518 56.400 -0.520 0.000 0.889 99 E CB 0.617 30.091 29.700 -0.375 0.000 0.984 99 E HN 0.339 nan 8.360 nan 0.000 0.425 100 P HA 0.000 nan 4.420 nan 0.000 0.232 100 P C -0.897 175.873 177.300 -0.882 0.000 1.738 100 P CA 0.653 62.714 63.100 -1.732 0.000 0.948 100 P CB -0.150 30.624 31.700 -1.543 0.000 1.943 101 M N -0.870 118.442 119.600 -0.480 0.000 2.484 101 M HA 0.294 4.775 4.480 0.001 0.000 0.289 101 M C 0.529 176.901 176.300 0.121 0.000 1.206 101 M CA -0.915 54.302 55.300 -0.139 0.000 0.892 101 M CB 1.726 34.275 32.600 -0.086 0.000 1.712 101 M HN -0.146 nan 8.290 nan 0.000 0.462 102 W N 0.903 122.187 121.300 -0.026 0.000 2.302 102 W HA -0.154 4.506 4.660 0.001 0.000 0.320 102 W C 1.598 178.057 176.519 -0.100 0.000 1.241 102 W CA 1.778 58.975 57.345 -0.248 0.000 1.264 102 W CB -1.007 28.224 29.460 -0.380 0.000 1.154 102 W HN 0.738 nan 8.180 nan 0.000 0.483 103 E N 0.125 120.419 120.200 0.156 0.000 2.219 103 E HA -0.170 4.181 4.350 0.001 0.000 0.198 103 E C 0.874 177.521 176.600 0.079 0.000 0.998 103 E CA 1.011 57.467 56.400 0.093 0.000 0.818 103 E CB -0.581 29.151 29.700 0.053 0.000 0.741 103 E HN 0.108 nan 8.360 nan 0.000 0.477 104 D N 0.313 120.757 120.400 0.074 0.000 2.515 104 D HA -0.132 4.509 4.640 0.001 0.000 0.232 104 D C 1.119 177.477 176.300 0.098 0.000 1.157 104 D CA 0.191 54.232 54.000 0.067 0.000 0.871 104 D CB 0.785 41.615 40.800 0.050 0.000 1.200 104 D HN -0.032 nan 8.370 nan 0.000 0.466 105 E N 2.329 122.577 120.200 0.080 0.000 2.171 105 E HA -0.198 4.152 4.350 0.001 0.000 0.197 105 E C 1.049 177.712 176.600 0.104 0.000 0.997 105 E CA 1.538 57.986 56.400 0.079 0.000 0.810 105 E CB 0.177 29.914 29.700 0.062 0.000 0.738 105 E HN 0.265 nan 8.360 nan 0.000 0.467 106 K N -0.096 120.383 120.400 0.131 0.000 2.404 106 K HA 0.128 4.449 4.320 0.001 0.000 0.194 106 K C 0.519 177.264 176.600 0.241 0.000 1.023 106 K CA 0.191 56.576 56.287 0.165 0.000 1.094 106 K CB 0.355 32.955 32.500 0.166 0.000 0.841 106 K HN 0.161 nan 8.250 nan 0.000 0.523 107 N N 0.322 119.181 118.700 0.265 0.000 2.297 107 N HA -0.031 4.709 4.740 0.001 0.000 0.208 107 N C 1.374 177.067 175.510 0.307 0.000 1.176 107 N CA 0.255 53.536 53.050 0.385 0.000 0.882 107 N CB 0.358 39.144 38.487 0.498 0.000 1.134 107 N HN 0.253 nan 8.380 nan 0.000 0.489 108 K N 1.487 121.998 120.400 0.184 0.000 2.113 108 K HA -0.073 4.248 4.320 0.001 0.000 0.208 108 K C 1.184 177.831 176.600 0.078 0.000 1.047 108 K CA 1.284 57.639 56.287 0.113 0.000 0.928 108 K CB -0.110 32.436 32.500 0.077 0.000 0.716 108 K HN 0.058 nan 8.250 nan 0.000 0.446 109 R N 0.849 121.400 120.500 0.085 0.000 2.393 109 R HA 0.198 4.538 4.340 0.001 0.000 0.244 109 R C 0.919 177.244 176.300 0.043 0.000 0.920 109 R CA 0.013 56.140 56.100 0.044 0.000 1.076 109 R CB 0.983 31.308 30.300 0.043 0.000 1.119 109 R HN 0.290 nan 8.270 nan 0.000 0.524 110 G N -0.132 108.721 108.800 0.088 0.000 2.606 110 G HA2 0.633 4.593 3.960 0.001 0.000 0.262 110 G HA3 0.633 4.593 3.960 0.001 0.000 0.262 110 G C -0.235 174.457 174.900 -0.346 0.000 1.394 110 G CA -0.035 45.083 45.100 0.031 0.000 1.044 110 G HN 0.231 nan 8.290 nan 0.000 0.553 111 G N -1.428 106.999 108.800 -0.622 0.000 2.561 111 G HA2 0.614 4.575 3.960 0.001 0.000 0.310 111 G HA3 0.614 4.575 3.960 0.001 0.000 0.310 111 G C -1.481 172.672 174.900 -1.246 0.000 1.292 111 G CA -0.519 43.700 45.100 -1.469 0.000 0.811 111 G HN 0.897 nan 8.290 nan 0.000 0.482 112 R N -1.046 118.576 120.500 -1.463 0.000 2.668 112 R HA 0.367 4.708 4.340 0.001 0.000 0.272 112 R C -2.036 173.918 176.300 -0.577 0.000 1.019 112 R CA -0.952 54.737 56.100 -0.685 0.000 0.894 112 R CB 1.125 31.174 30.300 -0.418 0.000 1.228 112 R HN 0.530 nan 8.270 nan 0.000 0.460 113 W N 3.080 124.452 121.300 0.119 0.000 2.311 113 W HA 0.443 5.104 4.660 0.001 0.000 0.310 113 W C 0.024 176.681 176.519 0.230 0.000 1.274 113 W CA -0.443 57.056 57.345 0.256 0.000 1.215 113 W CB 1.006 30.668 29.460 0.336 0.000 1.227 113 W HN 0.248 nan 8.180 nan 0.000 0.523 114 L N 5.888 127.346 121.223 0.391 0.000 2.341 114 L HA 0.517 4.858 4.340 0.001 0.000 0.278 114 L C -0.763 176.297 176.870 0.317 0.000 1.005 114 L CA -0.895 54.132 54.840 0.311 0.000 0.818 114 L CB 0.917 43.071 42.059 0.159 0.000 1.259 114 L HN 0.204 nan 8.230 nan 0.000 0.418 115 I N 2.988 123.752 120.570 0.324 0.000 2.418 115 I HA 0.309 4.479 4.170 0.001 0.000 0.287 115 I C -0.081 176.183 176.117 0.246 0.000 1.008 115 I CA -0.369 61.100 61.300 0.281 0.000 1.104 115 I CB 1.573 39.762 38.000 0.315 0.000 1.264 115 I HN 0.439 nan 8.210 nan 0.000 0.438 116 T N 7.497 122.165 114.554 0.189 0.000 2.767 116 T HA 0.707 5.057 4.350 0.001 0.000 0.284 116 T C 0.125 174.901 174.700 0.127 0.000 0.973 116 T CA -0.329 61.859 62.100 0.147 0.000 0.996 116 T CB 1.170 70.106 68.868 0.113 0.000 0.927 116 T HN 0.283 nan 8.240 nan 0.000 0.456 117 L N 3.215 124.501 121.223 0.105 0.000 2.333 117 L HA 0.553 4.893 4.340 0.001 0.000 0.269 117 L C 0.509 177.397 176.870 0.030 0.000 1.010 117 L CA -1.322 53.551 54.840 0.054 0.000 0.818 117 L CB 1.212 43.283 42.059 0.020 0.000 1.306 117 L HN 0.463 nan 8.230 nan 0.000 0.430 118 N N 1.433 120.137 118.700 0.006 0.000 2.503 118 N HA 0.175 4.915 4.740 0.001 0.000 0.267 118 N C -0.454 175.055 175.510 -0.001 0.000 1.214 118 N CA -0.450 52.603 53.050 0.006 0.000 0.959 118 N CB 0.936 39.423 38.487 -0.000 0.000 1.142 118 N HN 0.381 nan 8.380 nan 0.000 0.455 119 K N 1.679 122.084 120.400 0.008 0.000 2.138 119 K HA 0.193 4.513 4.320 0.001 0.000 0.251 119 K C -0.043 176.558 176.600 0.001 0.000 1.015 119 K CA -0.002 56.290 56.287 0.009 0.000 0.917 119 K CB 0.583 33.092 32.500 0.015 0.000 1.021 119 K HN 0.512 nan 8.250 nan 0.000 0.485 120 Q N 0.678 120.480 119.800 0.003 0.000 2.271 120 Q HA 0.211 4.552 4.340 0.001 0.000 0.268 120 Q C 0.502 176.506 176.000 0.007 0.000 1.021 120 Q CA -0.330 55.473 55.803 -0.000 0.000 0.802 120 Q CB 1.738 30.471 28.738 -0.009 0.000 1.282 120 Q HN 0.671 nan 8.270 nan 0.000 0.431 121 Q N 0.395 120.199 119.800 0.007 0.000 2.378 121 Q HA 0.121 4.461 4.340 0.001 0.000 0.205 121 Q C 1.149 177.154 176.000 0.010 0.000 0.954 121 Q CA 1.846 57.654 55.803 0.009 0.000 0.901 121 Q CB -0.087 28.656 28.738 0.008 0.000 0.981 121 Q HN 0.711 nan 8.270 nan 0.000 0.483 122 R N -2.694 117.810 120.500 0.008 0.000 3.405 122 R HA 0.807 5.148 4.340 0.001 0.000 0.194 122 R C 1.980 178.285 176.300 0.008 0.000 1.259 122 R CA 1.942 58.048 56.100 0.009 0.000 0.805 122 R CB -1.173 29.132 30.300 0.008 0.000 1.390 122 R HN 1.372 nan 8.270 nan 0.000 0.447 123 R N -1.067 119.438 120.500 0.007 0.000 1.302 123 R HA -0.306 4.035 4.340 0.001 0.000 0.040 123 R C 2.154 178.462 176.300 0.013 0.000 0.959 123 R CA 4.659 60.762 56.100 0.005 0.000 1.644 123 R CB -2.450 27.844 30.300 -0.009 0.000 0.352 123 R HN 2.850 nan 8.270 nan 0.000 0.620 124 S N -0.751 114.956 115.700 0.012 0.000 3.450 124 S HA -0.203 4.267 4.470 0.001 0.000 0.288 124 S C 0.723 175.345 174.600 0.035 0.000 1.256 124 S CA 1.625 59.844 58.200 0.031 0.000 0.910 124 S CB -2.010 61.217 63.200 0.045 0.000 1.090 124 S HN 1.027 nan 8.310 nan 0.000 0.630 125 D N 0.708 121.102 120.400 -0.011 0.000 2.311 125 D HA -0.087 4.554 4.640 0.001 0.000 0.212 125 D C 1.775 178.047 176.300 -0.047 0.000 0.972 125 D CA 1.312 55.282 54.000 -0.052 0.000 0.887 125 D CB -0.200 40.495 40.800 -0.176 0.000 0.915 125 D HN 0.581 nan 8.370 nan 0.000 0.497 126 L N 1.403 122.623 121.223 -0.005 0.000 2.079 126 L HA -0.186 4.155 4.340 0.001 0.000 0.210 126 L C 1.440 178.461 176.870 0.252 0.000 1.081 126 L CA 1.808 56.699 54.840 0.085 0.000 0.752 126 L CB -0.373 41.739 42.059 0.087 0.000 0.896 126 L HN -0.150 nan 8.230 nan 0.000 0.433 127 D N -0.764 119.782 120.400 0.242 0.000 2.144 127 D HA -0.215 4.426 4.640 0.001 0.000 0.200 127 D C 2.244 178.766 176.300 0.370 0.000 0.978 127 D CA 1.267 55.474 54.000 0.344 0.000 0.833 127 D CB -0.128 40.836 40.800 0.274 0.000 0.961 127 D HN 0.393 nan 8.370 nan 0.000 0.470 128 R N -0.178 120.501 120.500 0.299 0.000 2.081 128 R HA -0.080 4.261 4.340 0.001 0.000 0.235 128 R C 2.381 178.935 176.300 0.422 0.000 1.131 128 R CA 0.895 57.181 56.100 0.309 0.000 0.960 128 R CB -0.387 30.071 30.300 0.264 0.000 0.856 128 R HN 0.145 nan 8.270 nan 0.000 0.436 129 F N -0.655 119.412 119.950 0.194 0.000 2.146 129 F HA -0.248 4.281 4.527 0.002 0.000 0.298 129 F C 2.386 178.373 175.800 0.312 0.000 1.096 129 F CA 0.707 58.832 58.000 0.208 0.000 1.275 129 F CB -0.271 38.852 39.000 0.205 0.000 1.008 129 F HN 0.266 nan 8.300 nan 0.000 0.480 130 W N 0.816 122.324 121.300 0.346 0.000 2.379 130 W HA -0.244 4.417 4.660 0.001 0.000 0.307 130 W C 2.181 178.793 176.519 0.156 0.000 1.200 130 W CA 0.810 58.312 57.345 0.262 0.000 1.297 130 W CB -0.382 29.247 29.460 0.280 0.000 1.140 130 W HN 0.055 nan 8.180 nan 0.000 0.507 131 L N 1.996 123.279 121.223 0.100 0.000 2.042 131 L HA -0.220 4.121 4.340 0.001 0.000 0.210 131 L C 2.280 179.021 176.870 -0.215 0.000 1.076 131 L CA 2.626 57.348 54.840 -0.196 0.000 0.749 131 L CB -1.393 40.659 42.059 -0.012 0.000 0.893 131 L HN -0.070 nan 8.230 nan 0.000 0.432 132 E N -0.794 119.382 120.200 -0.040 0.000 2.118 132 E HA -0.179 4.172 4.350 0.001 0.000 0.195 132 E C 2.027 178.568 176.600 -0.099 0.000 0.992 132 E CA 1.907 58.270 56.400 -0.061 0.000 0.804 132 E CB -0.402 29.288 29.700 -0.017 0.000 0.741 132 E HN 0.580 nan 8.360 nan 0.000 0.458 133 T N 0.754 115.279 114.554 -0.048 0.000 2.708 133 T HA -0.096 4.255 4.350 0.001 0.000 0.266 133 T C 1.881 176.360 174.700 -0.368 0.000 1.037 133 T CA 1.267 63.343 62.100 -0.040 0.000 1.146 133 T CB -0.282 68.654 68.868 0.113 0.000 0.865 133 T HN 0.127 nan 8.240 nan 0.000 0.435 134 L N 0.589 121.424 121.223 -0.647 0.000 2.042 134 L HA -0.092 4.249 4.340 0.001 0.000 0.210 134 L C 2.531 178.938 176.870 -0.772 0.000 1.076 134 L CA 1.224 55.574 54.840 -0.817 0.000 0.749 134 L CB -0.723 40.792 42.059 -0.906 0.000 0.893 134 L HN 0.272 nan 8.230 nan 0.000 0.432 135 L N -1.111 119.745 121.223 -0.612 0.000 2.083 135 L HA -0.253 4.088 4.340 0.001 0.000 0.209 135 L C 2.732 179.339 176.870 -0.439 0.000 1.083 135 L CA 1.136 55.654 54.840 -0.537 0.000 0.752 135 L CB -0.749 41.110 42.059 -0.334 0.000 0.899 135 L HN 0.428 nan 8.230 nan 0.000 0.433 136 C N -0.212 118.873 119.300 -0.358 0.000 2.425 136 C HA -0.118 4.342 4.460 0.001 0.000 0.277 136 C C 2.757 177.544 174.990 -0.337 0.000 1.280 136 C CA 0.369 59.161 59.018 -0.376 0.000 1.744 136 C CB -0.765 26.811 27.740 -0.273 0.000 1.989 136 C HN 0.420 nan 8.230 nan 0.000 0.491 137 L N 1.330 122.342 121.223 -0.353 0.000 2.007 137 L HA -0.088 4.253 4.340 0.001 0.000 0.205 137 L C 2.553 179.135 176.870 -0.480 0.000 1.073 137 L CA 1.870 56.480 54.840 -0.384 0.000 0.744 137 L CB -0.841 40.742 42.059 -0.792 0.000 0.898 137 L HN 0.420 nan 8.230 nan 0.000 0.435 138 I N -2.226 117.873 120.570 -0.786 0.000 2.493 138 I HA -0.023 4.148 4.170 0.001 0.000 0.254 138 I C 2.022 178.002 176.117 -0.228 0.000 1.160 138 I CA 1.453 62.415 61.300 -0.562 0.000 1.445 138 I CB -0.799 36.734 38.000 -0.778 0.000 1.086 138 I HN 0.126 nan 8.210 nan 0.000 0.433 139 G N 0.432 109.065 108.800 -0.279 0.000 2.985 139 G HA2 0.027 3.987 3.960 0.001 0.000 0.209 139 G HA3 0.027 3.987 3.960 0.001 0.000 0.209 139 G C 0.376 175.207 174.900 -0.114 0.000 1.165 139 G CA -0.124 44.868 45.100 -0.179 0.000 0.776 139 G HN 0.464 nan 8.290 nan 0.000 0.541 140 E N 0.116 120.278 120.200 -0.064 0.000 2.252 140 E HA -0.173 4.177 4.350 0.001 0.000 0.218 140 E C 1.228 177.757 176.600 -0.118 0.000 1.253 140 E CA 0.813 57.214 56.400 0.002 0.000 0.705 140 E CB -2.057 27.675 29.700 0.054 0.000 1.172 140 E HN 0.442 nan 8.360 nan 0.000 0.369 141 S N -1.276 114.212 115.700 -0.353 0.000 2.555 141 S HA -0.016 4.455 4.470 0.001 0.000 0.230 141 S C 1.044 175.312 174.600 -0.553 0.000 0.978 141 S CA 0.350 58.244 58.200 -0.510 0.000 0.934 141 S CB -0.148 62.626 63.200 -0.709 0.000 0.766 141 S HN 0.336 nan 8.310 nan 0.000 0.533 142 F N 1.824 121.818 119.950 0.074 0.000 2.645 142 F HA 0.188 4.716 4.527 0.001 0.000 0.300 142 F C 0.860 176.810 175.800 0.250 0.000 1.115 142 F CA -0.682 57.425 58.000 0.178 0.000 1.355 142 F CB -0.435 38.668 39.000 0.173 0.000 1.026 142 F HN -0.077 nan 8.300 nan 0.000 0.536 143 D N 0.667 121.186 120.400 0.198 0.000 3.584 143 D HA -0.342 4.299 4.640 0.001 0.000 0.153 143 D C 1.203 177.509 176.300 0.009 0.000 0.949 143 D CA 1.866 55.920 54.000 0.090 0.000 1.011 143 D CB -0.695 40.154 40.800 0.082 0.000 0.476 143 D HN 0.211 nan 8.370 nan 0.000 0.460 144 D N -0.453 119.837 120.400 -0.185 0.000 2.239 144 D HA -0.199 4.442 4.640 0.001 0.000 0.202 144 D C 1.459 177.462 176.300 -0.496 0.000 0.993 144 D CA 1.432 55.163 54.000 -0.447 0.000 0.874 144 D CB -0.253 40.063 40.800 -0.808 0.000 0.922 144 D HN 0.522 nan 8.370 nan 0.000 0.464 145 Y N -0.140 120.194 120.300 0.057 0.000 2.636 145 Y HA 0.228 4.778 4.550 0.001 0.000 0.260 145 Y C 1.998 177.984 175.900 0.145 0.000 1.177 145 Y CA -0.327 57.824 58.100 0.084 0.000 1.209 145 Y CB 0.612 39.120 38.460 0.081 0.000 1.166 145 Y HN -0.228 nan 8.280 nan 0.000 0.531 146 S N 0.080 115.947 115.700 0.279 0.000 2.474 146 S HA -0.146 4.324 4.470 0.001 0.000 0.235 146 S C 1.442 176.156 174.600 0.190 0.000 0.997 146 S CA 1.121 59.501 58.200 0.299 0.000 0.949 146 S CB -0.100 63.257 63.200 0.262 0.000 0.766 146 S HN 0.517 nan 8.310 nan 0.000 0.517 147 D N 1.236 121.714 120.400 0.129 0.000 2.269 147 D HA -0.052 4.589 4.640 0.001 0.000 0.208 147 D C 1.010 177.366 176.300 0.092 0.000 0.963 147 D CA 0.806 54.855 54.000 0.081 0.000 0.864 147 D CB -0.242 40.586 40.800 0.048 0.000 0.936 147 D HN 0.350 nan 8.370 nan 0.000 0.505 148 D N 0.023 120.497 120.400 0.123 0.000 2.269 148 D HA -0.041 4.600 4.640 0.001 0.000 0.208 148 D C 0.432 176.793 176.300 0.102 0.000 0.963 148 D CA 0.231 54.296 54.000 0.108 0.000 0.864 148 D CB 0.445 41.308 40.800 0.105 0.000 0.936 148 D HN -0.038 nan 8.370 nan 0.000 0.505 149 V N 0.699 120.675 119.914 0.102 0.000 2.585 149 V HA -0.060 4.061 4.120 0.001 0.000 0.296 149 V C 1.124 177.287 176.094 0.115 0.000 1.035 149 V CA -0.149 62.210 62.300 0.099 0.000 1.084 149 V CB 1.406 33.312 31.823 0.138 0.000 0.953 149 V HN 0.340 nan 8.190 nan 0.000 0.483 150 C N 3.008 122.385 119.300 0.128 0.000 2.487 150 C HA 0.652 5.112 4.460 0.001 0.000 0.311 150 C C 1.231 176.102 174.990 -0.198 0.000 1.367 150 C CA 0.516 59.606 59.018 0.120 0.000 1.865 150 C CB -0.320 27.644 27.740 0.373 0.000 2.277 150 C HN 1.123 nan 8.230 nan 0.000 0.521 151 G N -0.614 107.890 108.800 -0.494 0.000 2.325 151 G HA2 0.583 4.543 3.960 0.001 0.000 0.295 151 G HA3 0.583 4.543 3.960 0.001 0.000 0.295 151 G C -2.218 172.266 174.900 -0.693 0.000 1.274 151 G CA 0.323 44.787 45.100 -1.060 0.000 0.857 151 G HN 0.686 nan 8.290 nan 0.000 0.499 152 A N -1.323 121.190 122.820 -0.512 0.000 2.515 152 A HA 0.887 5.208 4.320 0.001 0.000 0.298 152 A C -1.305 176.513 177.584 0.391 0.000 1.059 152 A CA -0.580 51.497 52.037 0.066 0.000 0.698 152 A CB 2.091 21.181 19.000 0.150 0.000 1.289 152 A HN 1.698 nan 8.150 nan 0.000 0.404 153 V N 0.950 121.135 119.914 0.452 0.000 2.709 153 V HA 0.660 4.780 4.120 0.001 0.000 0.308 153 V C -0.814 175.362 176.094 0.137 0.000 1.062 153 V CA -0.646 61.842 62.300 0.312 0.000 0.901 153 V CB 1.737 33.715 31.823 0.259 0.000 1.003 153 V HN 1.020 nan 8.190 nan 0.000 0.425 154 V N 5.011 124.749 119.914 -0.293 0.000 2.407 154 V HA 0.573 4.693 4.120 0.001 0.000 0.291 154 V C -0.521 175.485 176.094 -0.146 0.000 1.018 154 V CA -0.375 61.715 62.300 -0.351 0.000 0.842 154 V CB 1.708 32.934 31.823 -0.995 0.000 0.996 154 V HN 1.024 nan 8.190 nan 0.000 0.426 155 N N 4.754 123.450 118.700 -0.007 0.000 2.408 155 N HA 0.586 5.327 4.740 0.001 0.000 0.280 155 N C -1.031 174.490 175.510 0.018 0.000 1.002 155 N CA -0.554 52.507 53.050 0.017 0.000 0.907 155 N CB 2.213 40.741 38.487 0.069 0.000 1.161 155 N HN 0.471 nan 8.380 nan 0.000 0.488 156 V N 3.335 123.252 119.914 0.005 0.000 2.350 156 V HA 0.457 4.578 4.120 0.001 0.000 0.276 156 V C 0.135 176.247 176.094 0.030 0.000 1.028 156 V CA -0.421 61.890 62.300 0.018 0.000 0.860 156 V CB 0.303 32.132 31.823 0.011 0.000 0.990 156 V HN 0.646 nan 8.190 nan 0.000 0.453 157 R N 2.919 123.442 120.500 0.038 0.000 2.867 157 R HA 0.659 5.000 4.340 0.001 0.000 0.268 157 R C 0.957 177.278 176.300 0.035 0.000 1.014 157 R CA -0.312 55.812 56.100 0.040 0.000 0.946 157 R CB 1.797 32.125 30.300 0.048 0.000 1.208 157 R HN 0.586 nan 8.270 nan 0.000 0.477 158 A N 1.089 123.929 122.820 0.033 0.000 1.969 158 A HA -0.089 4.232 4.320 0.001 0.000 0.218 158 A C 1.290 178.890 177.584 0.027 0.000 1.169 158 A CA 2.060 54.113 52.037 0.028 0.000 0.635 158 A CB -0.336 18.679 19.000 0.026 0.000 0.810 158 A HN 0.579 nan 8.150 nan 0.000 0.445 159 K N 0.288 120.707 120.400 0.031 0.000 2.805 159 K HA 0.511 4.832 4.320 0.001 0.000 0.227 159 K C 0.503 177.124 176.600 0.035 0.000 1.207 159 K CA 0.387 56.693 56.287 0.030 0.000 1.153 159 K CB -1.254 31.263 32.500 0.029 0.000 1.688 159 K HN 2.108 nan 8.250 nan 0.000 0.467 160 G N 1.238 110.058 108.800 0.034 0.000 2.719 160 G HA2 -0.089 3.871 3.960 0.001 0.000 0.686 160 G HA3 -0.089 3.871 3.960 0.001 0.000 0.686 160 G C -1.102 173.828 174.900 0.050 0.000 1.201 160 G CA -0.422 44.702 45.100 0.040 0.000 0.768 160 G HN 0.478 nan 8.290 nan 0.000 0.629 161 D N 0.869 121.302 120.400 0.055 0.000 2.385 161 D HA 0.694 5.335 4.640 0.001 0.000 0.254 161 D C 0.403 176.765 176.300 0.103 0.000 1.053 161 D CA -0.112 53.930 54.000 0.069 0.000 0.992 161 D CB 1.500 42.337 40.800 0.061 0.000 1.145 161 D HN 0.505 nan 8.370 nan 0.000 0.523 162 K N 0.381 120.855 120.400 0.123 0.000 2.464 162 K HA 0.599 4.920 4.320 0.001 0.000 0.253 162 K C -0.819 175.915 176.600 0.223 0.000 0.933 162 K CA -0.575 55.818 56.287 0.178 0.000 0.801 162 K CB 2.396 34.999 32.500 0.171 0.000 1.271 162 K HN 0.276 nan 8.250 nan 0.000 0.430 163 I N 1.645 122.405 120.570 0.317 0.000 2.608 163 I HA 0.687 4.858 4.170 0.001 0.000 0.295 163 I C -0.903 175.501 176.117 0.478 0.000 1.049 163 I CA -0.830 60.723 61.300 0.422 0.000 1.063 163 I CB 2.118 40.444 38.000 0.544 0.000 1.248 163 I HN 0.741 nan 8.210 nan 0.000 0.424 164 A N 6.394 129.535 122.820 0.535 0.000 2.594 164 A HA 0.788 5.109 4.320 0.001 0.000 0.295 164 A C -1.374 176.537 177.584 0.546 0.000 1.071 164 A CA -0.428 51.943 52.037 0.557 0.000 0.685 164 A CB 1.595 20.935 19.000 0.567 0.000 1.285 164 A HN 0.611 nan 8.150 nan 0.000 0.405 165 I N 1.603 122.444 120.570 0.452 0.000 2.389 165 I HA 0.335 4.506 4.170 0.001 0.000 0.288 165 I C -1.092 175.316 176.117 0.485 0.000 0.999 165 I CA -0.354 61.120 61.300 0.289 0.000 1.129 165 I CB 1.282 39.217 38.000 -0.108 0.000 1.288 165 I HN 0.663 nan 8.210 nan 0.000 0.444 166 W N 5.105 126.476 121.300 0.118 0.000 2.376 166 W HA 0.505 5.165 4.660 0.001 0.000 0.322 166 W C 0.562 177.164 176.519 0.138 0.000 1.160 166 W CA -0.701 56.765 57.345 0.201 0.000 1.218 166 W CB 1.289 30.997 29.460 0.413 0.000 1.205 166 W HN 0.373 nan 8.180 nan 0.000 0.559 167 T N -2.480 112.281 114.554 0.345 0.000 2.916 167 T HA 0.407 4.758 4.350 0.001 0.000 0.292 167 T C 0.928 175.764 174.700 0.227 0.000 1.055 167 T CA -0.226 62.014 62.100 0.233 0.000 1.009 167 T CB 1.639 70.600 68.868 0.154 0.000 1.118 167 T HN 0.410 nan 8.240 nan 0.000 0.497 168 T N -1.237 113.424 114.554 0.177 0.000 2.777 168 T HA 0.049 4.400 4.350 0.001 0.000 0.266 168 T C 0.588 175.360 174.700 0.120 0.000 1.040 168 T CA 1.122 63.319 62.100 0.163 0.000 1.141 168 T CB -0.346 68.599 68.868 0.127 0.000 0.868 168 T HN 0.701 nan 8.240 nan 0.000 0.444 169 E N 1.039 121.289 120.200 0.084 0.000 2.186 169 E HA 0.353 4.703 4.350 0.001 0.000 0.255 169 E C 0.653 177.283 176.600 0.050 0.000 0.881 169 E CA -0.994 55.441 56.400 0.058 0.000 0.752 169 E CB 0.508 30.233 29.700 0.042 0.000 1.176 169 E HN 0.414 nan 8.360 nan 0.000 0.421 170 C N 2.771 122.122 119.300 0.085 0.000 2.511 170 C HA 0.218 4.678 4.460 0.001 0.000 0.277 170 C C 1.540 176.628 174.990 0.164 0.000 1.451 170 C CA -0.155 58.967 59.018 0.173 0.000 1.735 170 C CB -0.742 27.105 27.740 0.177 0.000 1.704 170 C HN 0.720 nan 8.230 nan 0.000 0.571 171 E N 1.362 121.612 120.200 0.084 0.000 2.251 171 E HA 0.099 4.450 4.350 0.001 0.000 0.194 171 E C 0.305 176.941 176.600 0.061 0.000 0.964 171 E CA 0.208 56.659 56.400 0.084 0.000 0.868 171 E CB -0.127 29.597 29.700 0.041 0.000 0.828 171 E HN 0.571 nan 8.360 nan 0.000 0.481 172 N N 1.223 119.918 118.700 -0.008 0.000 2.454 172 N HA -0.001 4.740 4.740 0.001 0.000 0.285 172 N C 0.901 176.294 175.510 -0.196 0.000 1.233 172 N CA 0.628 53.637 53.050 -0.068 0.000 1.036 172 N CB 0.485 38.934 38.487 -0.064 0.000 1.423 172 N HN 0.206 nan 8.380 nan 0.000 0.495 173 R N 2.006 122.425 120.500 -0.135 0.000 2.083 173 R HA -0.162 4.179 4.340 0.001 0.000 0.237 173 R C 1.391 177.445 176.300 -0.409 0.000 1.137 173 R CA 1.693 57.620 56.100 -0.289 0.000 0.951 173 R CB -1.032 29.272 30.300 0.007 0.000 0.851 173 R HN 0.420 nan 8.270 nan 0.000 0.434 174 D N 0.267 120.497 120.400 -0.283 0.000 2.104 174 D HA -0.076 4.564 4.640 0.001 0.000 0.194 174 D C 2.279 178.161 176.300 -0.696 0.000 0.994 174 D CA 1.934 55.719 54.000 -0.359 0.000 0.830 174 D CB -0.569 40.100 40.800 -0.218 0.000 0.959 174 D HN 0.534 nan 8.370 nan 0.000 0.452 175 A N 0.760 123.114 122.820 -0.777 0.000 1.858 175 A HA -0.133 4.188 4.320 0.001 0.000 0.216 175 A C 2.603 179.894 177.584 -0.489 0.000 1.190 175 A CA 1.425 52.925 52.037 -0.894 0.000 0.617 175 A CB -0.861 17.943 19.000 -0.326 0.000 0.827 175 A HN 0.136 nan 8.150 nan 0.000 0.443 176 V N -0.369 119.256 119.914 -0.482 0.000 2.287 176 V HA -0.250 3.871 4.120 0.001 0.000 0.248 176 V C 2.750 178.694 176.094 -0.250 0.000 1.053 176 V CA 2.556 64.560 62.300 -0.495 0.000 1.027 176 V CB -1.318 29.866 31.823 -1.066 0.000 0.646 176 V HN 0.599 nan 8.190 nan 0.000 0.447 177 T N -1.347 112.945 114.554 -0.436 0.000 2.746 177 T HA -0.254 4.097 4.350 0.001 0.000 0.267 177 T C 1.858 176.458 174.700 -0.167 0.000 1.039 177 T CA 2.136 64.097 62.100 -0.231 0.000 1.142 177 T CB -0.325 68.372 68.868 -0.286 0.000 0.866 177 T HN 0.727 nan 8.240 nan 0.000 0.444 178 H N 0.833 119.726 119.070 -0.296 0.000 2.299 178 H HA 0.085 4.641 4.556 0.001 0.000 0.302 178 H C 2.067 177.344 175.328 -0.086 0.000 1.078 178 H CA 1.470 57.416 56.048 -0.169 0.000 1.323 178 H CB -0.496 29.153 29.762 -0.188 0.000 1.381 178 H HN 0.302 nan 8.280 nan 0.000 0.498 179 I N 0.178 120.674 120.570 -0.123 0.000 2.194 179 I HA -0.277 3.893 4.170 0.001 0.000 0.246 179 I C 2.705 178.567 176.117 -0.426 0.000 1.093 179 I CA 1.382 62.493 61.300 -0.315 0.000 1.355 179 I CB -0.685 37.044 38.000 -0.451 0.000 1.046 179 I HN 0.507 nan 8.210 nan 0.000 0.413 180 G N 0.671 109.105 108.800 -0.610 0.000 2.433 180 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 180 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 180 G C 1.782 176.275 174.900 -0.679 0.000 1.186 180 G CA 0.497 44.813 45.100 -1.307 0.000 0.779 180 G HN 0.292 nan 8.290 nan 0.000 0.543 181 R N -0.149 120.094 120.500 -0.428 0.000 2.083 181 R HA -0.059 4.282 4.340 0.001 0.000 0.237 181 R C 2.684 178.860 176.300 -0.208 0.000 1.137 181 R CA 1.371 57.307 56.100 -0.275 0.000 0.951 181 R CB -0.817 29.366 30.300 -0.195 0.000 0.851 181 R HN 0.293 nan 8.270 nan 0.000 0.434 182 V N 0.467 120.264 119.914 -0.195 0.000 2.332 182 V HA -0.297 3.824 4.120 0.001 0.000 0.248 182 V C 2.082 178.195 176.094 0.032 0.000 1.055 182 V CA 1.849 64.092 62.300 -0.094 0.000 1.038 182 V CB -0.733 31.056 31.823 -0.056 0.000 0.651 182 V HN 0.293 nan 8.190 nan 0.000 0.450 183 Y N 1.275 121.557 120.300 -0.030 0.000 2.145 183 Y HA -0.237 4.313 4.550 0.001 0.000 0.286 183 Y C 2.644 178.453 175.900 -0.150 0.000 1.145 183 Y CA 2.065 60.145 58.100 -0.033 0.000 1.148 183 Y CB -0.514 37.903 38.460 -0.071 0.000 0.981 183 Y HN 0.203 nan 8.280 nan 0.000 0.507 184 K N 0.020 120.257 120.400 -0.272 0.000 2.032 184 K HA -0.232 4.088 4.320 0.001 0.000 0.209 184 K C 2.209 178.657 176.600 -0.254 0.000 1.048 184 K CA 1.782 57.868 56.287 -0.335 0.000 0.927 184 K CB -0.291 32.056 32.500 -0.255 0.000 0.712 184 K HN 0.307 nan 8.250 nan 0.000 0.441 185 E N 0.646 120.740 120.200 -0.177 0.000 2.058 185 E HA -0.229 4.122 4.350 0.001 0.000 0.194 185 E C 2.148 178.662 176.600 -0.143 0.000 0.997 185 E CA 1.242 57.561 56.400 -0.135 0.000 0.801 185 E CB -0.020 29.615 29.700 -0.107 0.000 0.746 185 E HN 0.158 nan 8.360 nan 0.000 0.450 186 R N 0.456 120.870 120.500 -0.144 0.000 2.127 186 R HA -0.054 4.287 4.340 0.001 0.000 0.238 186 R C 2.264 178.440 176.300 -0.207 0.000 1.134 186 R CA 0.847 56.865 56.100 -0.136 0.000 0.975 186 R CB -0.325 29.930 30.300 -0.075 0.000 0.865 186 R HN 0.166 nan 8.270 nan 0.000 0.447 187 L N -0.729 120.284 121.223 -0.350 0.000 2.599 187 L HA 0.206 4.547 4.340 0.001 0.000 0.230 187 L C 1.133 177.807 176.870 -0.327 0.000 1.141 187 L CA 0.506 55.027 54.840 -0.532 0.000 0.877 187 L CB -0.086 41.461 42.059 -0.853 0.000 1.009 187 L HN 0.544 nan 8.230 nan 0.000 0.447 188 G N 0.667 109.351 108.800 -0.194 0.000 2.179 188 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 188 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 188 G C 0.282 175.140 174.900 -0.070 0.000 1.010 188 G CA -0.111 44.931 45.100 -0.096 0.000 0.736 188 G HN 0.263 nan 8.290 nan 0.000 0.513 189 L N 1.730 122.885 121.223 -0.113 0.000 2.410 189 L HA 0.314 4.655 4.340 0.001 0.000 0.273 189 L C -0.883 175.961 176.870 -0.042 0.000 1.152 189 L CA -1.592 53.211 54.840 -0.062 0.000 0.855 189 L CB 0.406 42.408 42.059 -0.095 0.000 1.129 189 L HN 0.076 nan 8.230 nan 0.000 0.463 190 P HA 0.220 nan 4.420 nan 0.000 0.276 190 P C -2.327 174.968 177.300 -0.009 0.000 1.244 190 P CA -1.665 61.430 63.100 -0.008 0.000 0.801 190 P CB 0.531 32.235 31.700 0.007 0.000 1.006 191 P HA -0.207 nan 4.420 nan 0.000 0.216 191 P C 1.311 178.614 177.300 0.005 0.000 1.154 191 P CA 2.242 65.338 63.100 -0.005 0.000 0.865 191 P CB -0.207 31.491 31.700 -0.003 0.000 0.789 192 K N -1.049 119.357 120.400 0.010 0.000 2.504 192 K HA 0.012 4.333 4.320 0.001 0.000 0.195 192 K C 1.739 178.353 176.600 0.024 0.000 1.036 192 K CA 0.879 57.176 56.287 0.017 0.000 0.984 192 K CB -0.503 32.007 32.500 0.017 0.000 0.788 192 K HN 0.196 nan 8.250 nan 0.000 0.488 193 I N 1.759 122.343 120.570 0.023 0.000 2.429 193 I HA -0.133 4.038 4.170 0.001 0.000 0.247 193 I C 0.440 176.583 176.117 0.044 0.000 1.099 193 I CA 0.516 61.836 61.300 0.034 0.000 1.422 193 I CB 0.092 38.113 38.000 0.035 0.000 1.112 193 I HN 0.153 nan 8.210 nan 0.000 0.430 194 V N 1.292 121.228 119.914 0.036 0.000 3.676 194 V HA -0.231 3.890 4.120 0.001 0.000 0.524 194 V C -0.711 175.442 176.094 0.097 0.000 0.682 194 V CA -0.056 62.280 62.300 0.060 0.000 2.082 194 V CB -1.531 30.337 31.823 0.076 0.000 2.492 194 V HN 0.367 nan 8.190 nan 0.000 0.515 195 I N 1.683 122.340 120.570 0.145 0.000 2.892 195 I HA 1.071 5.242 4.170 0.001 0.000 0.306 195 I C 0.474 176.861 176.117 0.451 0.000 1.078 195 I CA -0.500 60.949 61.300 0.248 0.000 1.032 195 I CB 2.302 40.436 38.000 0.224 0.000 1.229 195 I HN 1.229 nan 8.210 nan 0.000 0.435 196 G N 1.889 110.950 108.800 0.436 0.000 2.453 196 G HA2 0.555 4.516 3.960 0.001 0.000 0.323 196 G HA3 0.555 4.516 3.960 0.001 0.000 0.323 196 G C -2.258 172.761 174.900 0.198 0.000 1.198 196 G CA -0.604 44.713 45.100 0.363 0.000 0.959 196 G HN 0.695 nan 8.290 nan 0.000 0.482 197 Y N 0.759 120.832 120.300 -0.378 0.000 2.328 197 Y HA 0.533 5.083 4.550 0.001 0.000 0.336 197 Y C 0.033 175.671 175.900 -0.436 0.000 0.960 197 Y CA -0.733 56.883 58.100 -0.806 0.000 1.134 197 Y CB 1.467 38.961 38.460 -1.611 0.000 1.166 197 Y HN 0.511 nan 8.280 nan 0.000 0.464 198 Q N 3.676 123.009 119.800 -0.778 0.000 2.337 198 Q HA 0.417 4.757 4.340 0.001 0.000 0.266 198 Q C -0.625 174.870 176.000 -0.842 0.000 1.023 198 Q CA -1.186 54.264 55.803 -0.590 0.000 0.829 198 Q CB 2.134 30.628 28.738 -0.406 0.000 1.306 198 Q HN 0.684 nan 8.270 nan 0.000 0.449 199 S N 0.448 115.819 115.700 -0.549 0.000 2.579 199 S HA 0.017 4.488 4.470 0.001 0.000 0.275 199 S C 0.678 174.935 174.600 -0.572 0.000 1.345 199 S CA -0.279 57.619 58.200 -0.503 0.000 1.031 199 S CB 0.411 63.441 63.200 -0.284 0.000 0.892 199 S HN 0.645 nan 8.310 nan 0.000 0.529 200 H N 3.248 121.995 119.070 -0.539 0.000 2.395 200 H HA 0.063 4.620 4.556 0.001 0.000 0.299 200 H C 2.282 177.168 175.328 -0.736 0.000 1.070 200 H CA 1.570 57.152 56.048 -0.777 0.000 1.356 200 H CB -0.816 28.522 29.762 -0.706 0.000 1.401 200 H HN 0.720 nan 8.280 nan 0.000 0.524 201 A N 0.981 123.596 122.820 -0.342 0.000 2.019 201 A HA -0.146 4.174 4.320 0.001 0.000 0.219 201 A C 1.871 179.266 177.584 -0.316 0.000 1.164 201 A CA 1.751 53.610 52.037 -0.296 0.000 0.644 201 A CB -0.083 18.806 19.000 -0.185 0.000 0.805 201 A HN 0.277 nan 8.150 nan 0.000 0.449 202 D N -0.839 119.366 120.400 -0.325 0.000 2.137 202 D HA -0.050 4.590 4.640 0.001 0.000 0.202 202 D C 1.854 177.956 176.300 -0.329 0.000 0.970 202 D CA 1.687 55.517 54.000 -0.284 0.000 0.837 202 D CB -0.775 39.872 40.800 -0.256 0.000 0.981 202 D HN 0.328 nan 8.370 nan 0.000 0.475 203 T N 0.767 115.057 114.554 -0.440 0.000 2.881 203 T HA -0.054 4.297 4.350 0.001 0.000 0.270 203 T C 1.906 176.271 174.700 -0.559 0.000 1.068 203 T CA 1.137 62.961 62.100 -0.460 0.000 1.131 203 T CB -0.045 68.503 68.868 -0.533 0.000 0.871 203 T HN 0.174 nan 8.240 nan 0.000 0.479 204 A N 1.513 123.913 122.820 -0.699 0.000 1.898 204 A HA 0.089 4.409 4.320 0.001 0.000 0.214 204 A C 1.835 179.253 177.584 -0.278 0.000 1.183 204 A CA 1.218 52.900 52.037 -0.591 0.000 0.622 204 A CB -0.722 17.939 19.000 -0.564 0.000 0.824 204 A HN 0.577 nan 8.150 nan 0.000 0.444 213 N N 2.090 120.730 118.700 -0.101 0.000 2.434 213 N HA 0.254 4.995 4.740 0.001 0.000 0.272 213 N C 0.199 175.608 175.510 -0.169 0.000 1.040 213 N CA -0.491 52.494 53.050 -0.109 0.000 0.956 213 N CB 1.289 39.763 38.487 -0.022 0.000 1.108 213 N HN 0.402 nan 8.380 nan 0.000 0.481 214 R N 1.174 121.527 120.500 -0.246 0.000 2.189 214 R HA 0.158 4.498 4.340 0.001 0.000 0.218 214 R C -0.069 175.699 176.300 -0.886 0.000 1.074 214 R CA 0.895 56.666 56.100 -0.549 0.000 0.991 214 R CB -0.123 29.829 30.300 -0.581 0.000 0.883 214 R HN 0.484 nan 8.270 nan 0.000 0.457 215 F N -1.354 118.569 119.950 -0.044 0.000 2.662 215 F HA 0.442 4.969 4.527 0.001 0.000 0.312 215 F C -0.439 175.437 175.800 0.128 0.000 1.113 215 F CA -1.429 56.576 58.000 0.009 0.000 0.951 215 F CB 1.910 40.879 39.000 -0.052 0.000 1.344 215 F HN -0.314 nan 8.300 nan 0.000 0.462 216 V N -0.374 119.820 119.914 0.467 0.000 2.932 216 V HA 0.932 5.052 4.120 0.001 0.000 0.307 216 V C -1.820 174.493 176.094 0.366 0.000 1.147 216 V CA -0.639 61.916 62.300 0.425 0.000 0.951 216 V CB 1.025 32.983 31.823 0.226 0.000 1.031 216 V HN 0.725 nan 8.190 nan 0.000 0.426 217 V N 0.000 120.076 119.914 0.271 0.000 2.409 217 V HA 0.000 4.121 4.120 0.001 0.000 0.244 217 V CA 0.000 62.333 62.300 0.055 0.000 1.235 217 V CB 0.000 31.716 31.823 -0.179 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556