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_C DATA FIRST_RESID 31 DATA SEQUENCE PEHYIKHPLQ NRWALWFFKN DKSKTWQANL RLISKFDTVE DFWALYNHIQ DATA SEQUENCE LSSNLMPGCD YSLFKDGIEP MWEDEKNKRG GRWLITLNKQ QRRSDLDRFW DATA SEQUENCE LETLLCLIGE SFDDYSDDVC GAVVNVRAKG DKIAIWTTEC ENRDAVTHIG DATA SEQUENCE RVYKERLGLP PKIVIGYQSH ADTATXXXXX XKNRFVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.352 177.300 0.087 0.000 1.155 31 P CA 0.000 63.138 63.100 0.063 0.000 0.800 31 P CB 0.000 31.724 31.700 0.039 0.000 0.726 32 E N 0.480 120.733 120.200 0.089 0.000 2.510 32 E HA -0.151 4.199 4.350 0.000 0.000 0.202 32 E C 0.261 176.935 176.600 0.123 0.000 1.072 32 E CA 0.131 56.587 56.400 0.092 0.000 0.883 32 E CB -0.205 29.540 29.700 0.075 0.000 0.818 32 E HN 0.454 nan 8.360 nan 0.000 0.548 33 H N 0.330 119.430 119.070 0.050 0.000 3.362 33 H HA -0.072 4.485 4.556 0.000 0.000 0.248 33 H C -0.958 174.409 175.328 0.065 0.000 1.276 33 H CA -0.126 55.957 56.048 0.059 0.000 1.520 33 H CB -0.811 28.967 29.762 0.027 0.000 1.624 33 H HN 0.115 nan 8.280 nan 0.000 0.502 34 Y N 5.169 125.311 120.300 -0.263 0.000 2.717 34 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 34 Y C -0.233 175.503 175.900 -0.274 0.000 1.217 34 Y CA 0.070 58.057 58.100 -0.188 0.000 1.506 34 Y CB 0.180 38.568 38.460 -0.120 0.000 1.268 34 Y HN 0.583 nan 8.280 nan 0.000 0.561 35 I N 7.816 127.857 120.570 -0.881 0.000 2.315 35 I HA 0.224 4.394 4.170 0.000 0.000 0.291 35 I C -0.169 175.588 176.117 -0.600 0.000 1.006 35 I CA -0.726 60.252 61.300 -0.536 0.000 1.265 35 I CB 0.995 38.784 38.000 -0.352 0.000 1.387 35 I HN 0.565 nan 8.210 nan 0.000 0.475 36 K N 4.467 124.795 120.400 -0.119 0.000 2.107 36 K HA 0.371 4.691 4.320 0.000 0.000 0.251 36 K C -0.787 175.839 176.600 0.043 0.000 1.012 36 K CA -0.673 55.717 56.287 0.172 0.000 0.920 36 K CB 0.537 33.182 32.500 0.242 0.000 1.033 36 K HN 0.417 nan 8.250 nan 0.000 0.478 37 H N 1.901 121.046 119.070 0.125 0.000 2.640 37 H HA 0.163 4.720 4.556 0.000 0.000 0.297 37 H C -2.208 173.184 175.328 0.107 0.000 1.073 37 H CA -2.086 54.019 56.048 0.095 0.000 1.305 37 H CB 0.265 30.089 29.762 0.104 0.000 1.404 37 H HN 0.330 nan 8.280 nan 0.000 0.459 38 P HA -0.010 nan 4.420 nan 0.000 0.267 38 P C -0.204 177.188 177.300 0.155 0.000 1.205 38 P CA 0.036 63.221 63.100 0.143 0.000 0.765 38 P CB 1.130 32.885 31.700 0.091 0.000 0.828 39 L N 2.358 123.690 121.223 0.181 0.000 2.468 39 L HA 0.136 4.476 4.340 0.000 0.000 0.254 39 L C 2.238 179.207 176.870 0.165 0.000 1.171 39 L CA -0.393 54.562 54.840 0.192 0.000 0.809 39 L CB 0.242 42.475 42.059 0.290 0.000 1.155 39 L HN 0.325 nan 8.230 nan 0.000 0.473 40 Q N 1.093 120.994 119.800 0.168 0.000 2.079 40 Q HA -0.044 4.297 4.340 0.000 0.000 0.200 40 Q C -0.221 175.829 176.000 0.084 0.000 0.974 40 Q CA 1.596 57.469 55.803 0.117 0.000 0.840 40 Q CB 0.186 28.995 28.738 0.118 0.000 0.898 40 Q HN 0.681 nan 8.270 nan 0.000 0.430 41 N N -0.784 117.990 118.700 0.125 0.000 2.381 41 N HA 0.356 5.096 4.740 0.000 0.000 0.294 41 N C -1.490 173.945 175.510 -0.126 0.000 1.216 41 N CA -0.801 52.178 53.050 -0.117 0.000 0.803 41 N CB 1.538 39.736 38.487 -0.481 0.000 1.372 41 N HN -0.007 nan 8.380 nan 0.000 0.500 42 R N 0.884 121.211 120.500 -0.287 0.000 2.312 42 R HA 0.402 4.742 4.340 0.000 0.000 0.311 42 R C -1.405 174.610 176.300 -0.476 0.000 1.004 42 R CA -0.396 55.589 56.100 -0.192 0.000 0.902 42 R CB 0.613 30.844 30.300 -0.115 0.000 1.073 42 R HN 0.537 nan 8.270 nan 0.000 0.457 43 W N 2.116 123.155 121.300 -0.435 0.000 2.719 43 W HA 0.658 5.319 4.660 0.000 0.000 0.352 43 W C -0.691 175.503 176.519 -0.541 0.000 1.085 43 W CA -0.667 56.392 57.345 -0.477 0.000 1.187 43 W CB 1.896 30.999 29.460 -0.596 0.000 1.417 43 W HN 0.618 nan 8.180 nan 0.000 0.557 44 A N 2.185 125.023 122.820 0.030 0.000 2.356 44 A HA 0.725 5.045 4.320 0.000 0.000 0.310 44 A C -1.902 175.772 177.584 0.151 0.000 1.075 44 A CA -0.767 51.258 52.037 -0.020 0.000 0.746 44 A CB 1.066 20.056 19.000 -0.016 0.000 1.221 44 A HN 0.658 nan 8.150 nan 0.000 0.443 45 L N 2.265 123.535 121.223 0.078 0.000 2.276 45 L HA 0.769 5.109 4.340 0.000 0.000 0.286 45 L C -1.310 175.655 176.870 0.158 0.000 1.061 45 L CA -0.129 54.875 54.840 0.273 0.000 0.807 45 L CB 0.262 42.498 42.059 0.295 0.000 1.177 45 L HN 0.691 nan 8.230 nan 0.000 0.429 46 W N 4.771 126.272 121.300 0.334 0.000 2.706 46 W HA 0.555 5.215 4.660 0.000 0.000 0.346 46 W C -0.882 175.892 176.519 0.424 0.000 1.071 46 W CA -0.350 57.163 57.345 0.280 0.000 1.206 46 W CB 1.428 30.967 29.460 0.132 0.000 1.413 46 W HN 0.336 nan 8.180 nan 0.000 0.542 47 F N 2.749 122.939 119.950 0.399 0.000 2.563 47 F HA 0.672 5.199 4.527 0.000 0.000 0.316 47 F C -1.668 174.223 175.800 0.153 0.000 1.076 47 F CA -2.235 55.902 58.000 0.230 0.000 0.921 47 F CB 1.244 40.326 39.000 0.137 0.000 1.209 47 F HN 0.161 nan 8.300 nan 0.000 0.462 48 F N 6.195 125.566 119.950 -0.965 0.000 2.499 48 F HA 0.492 5.020 4.527 0.000 0.000 0.333 48 F C -1.235 173.972 175.800 -0.988 0.000 1.138 48 F CA -0.629 56.907 58.000 -0.773 0.000 0.945 48 F CB 0.762 39.430 39.000 -0.553 0.000 1.181 48 F HN 0.239 nan 8.300 nan 0.000 0.435 49 K N 4.882 124.567 120.400 -1.192 0.000 2.213 49 K HA 0.213 4.534 4.320 0.000 0.000 0.270 49 K C -0.659 175.325 176.600 -1.027 0.000 1.002 49 K CA -0.504 55.309 56.287 -0.790 0.000 0.868 49 K CB 1.225 33.535 32.500 -0.316 0.000 1.093 49 K HN 0.660 nan 8.250 nan 0.000 0.454 50 N N 3.335 121.649 118.700 -0.643 0.000 2.415 50 N HA -0.045 4.695 4.740 0.000 0.000 0.250 50 N C -1.120 174.239 175.510 -0.252 0.000 1.127 50 N CA 0.183 52.980 53.050 -0.422 0.000 0.945 50 N CB 0.462 38.944 38.487 -0.008 0.000 1.196 50 N HN 0.385 nan 8.380 nan 0.000 0.499 51 D N 3.201 123.438 120.400 -0.272 0.000 2.460 51 D HA 0.180 4.820 4.640 0.000 0.000 0.232 51 D C 0.364 176.618 176.300 -0.076 0.000 1.079 51 D CA -0.436 53.475 54.000 -0.148 0.000 0.864 51 D CB 0.898 41.603 40.800 -0.158 0.000 1.048 51 D HN 0.191 nan 8.370 nan 0.000 0.523 52 K N 0.695 121.078 120.400 -0.029 0.000 2.442 52 K HA -0.085 4.235 4.320 0.000 0.000 0.198 52 K C 1.697 178.304 176.600 0.011 0.000 1.044 52 K CA 0.799 57.094 56.287 0.012 0.000 0.948 52 K CB -0.114 32.398 32.500 0.020 0.000 0.762 52 K HN 0.337 nan 8.250 nan 0.000 0.472 53 S N -0.682 115.013 115.700 -0.008 0.000 2.558 53 S HA 0.120 4.590 4.470 0.000 0.000 0.217 53 S C 0.390 174.989 174.600 -0.002 0.000 0.975 53 S CA -0.255 57.943 58.200 -0.003 0.000 0.912 53 S CB 0.084 63.278 63.200 -0.011 0.000 0.776 53 S HN 0.069 nan 8.310 nan 0.000 0.526 54 K N 1.665 122.060 120.400 -0.009 0.000 2.295 54 K HA 0.447 4.767 4.320 0.000 0.000 0.239 54 K C -0.291 176.329 176.600 0.033 0.000 0.991 54 K CA -0.648 55.636 56.287 -0.004 0.000 0.845 54 K CB 1.345 33.820 32.500 -0.042 0.000 1.197 54 K HN 0.264 nan 8.250 nan 0.000 0.441 55 T N -2.249 112.335 114.554 0.050 0.000 2.900 55 T HA -0.029 4.321 4.350 0.000 0.000 0.307 55 T C 0.991 175.783 174.700 0.154 0.000 1.065 55 T CA -0.464 61.702 62.100 0.110 0.000 1.105 55 T CB 0.431 69.361 68.868 0.103 0.000 0.979 55 T HN 0.807 nan 8.240 nan 0.000 0.544 56 W N 2.033 123.363 121.300 0.050 0.000 2.302 56 W HA -0.281 4.380 4.660 0.000 0.000 0.320 56 W C 2.645 179.244 176.519 0.133 0.000 1.241 56 W CA 1.936 59.355 57.345 0.122 0.000 1.264 56 W CB -0.350 29.101 29.460 -0.015 0.000 1.154 56 W HN 0.948 nan 8.180 nan 0.000 0.483 57 Q N -0.028 119.938 119.800 0.277 0.000 2.133 57 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 57 Q C 2.214 178.139 176.000 -0.125 0.000 0.991 57 Q CA 2.327 58.159 55.803 0.047 0.000 0.867 57 Q CB -0.617 28.227 28.738 0.178 0.000 0.911 57 Q HN 0.368 nan 8.270 nan 0.000 0.417 58 A N 0.524 123.303 122.820 -0.067 0.000 2.121 58 A HA -0.115 4.205 4.320 0.000 0.000 0.218 58 A C 1.371 178.857 177.584 -0.164 0.000 1.154 58 A CA 1.162 53.150 52.037 -0.081 0.000 0.679 58 A CB -0.227 18.747 19.000 -0.043 0.000 0.795 58 A HN 0.426 nan 8.150 nan 0.000 0.458 59 N N -0.486 118.036 118.700 -0.297 0.000 2.398 59 N HA 0.097 4.837 4.740 0.000 0.000 0.188 59 N C -0.396 174.827 175.510 -0.479 0.000 1.122 59 N CA 0.103 52.852 53.050 -0.501 0.000 0.866 59 N CB -0.001 37.916 38.487 -0.950 0.000 0.970 59 N HN 0.281 nan 8.380 nan 0.000 0.462 60 L N 1.404 122.456 121.223 -0.286 0.000 2.331 60 L HA 0.251 4.591 4.340 0.000 0.000 0.278 60 L C 0.155 177.096 176.870 0.119 0.000 1.106 60 L CA 0.163 54.939 54.840 -0.106 0.000 0.824 60 L CB 0.447 42.382 42.059 -0.205 0.000 1.142 60 L HN -0.096 nan 8.230 nan 0.000 0.443 61 R N 3.947 124.603 120.500 0.260 0.000 2.532 61 R HA 0.449 4.789 4.340 0.000 0.000 0.297 61 R C -1.344 175.076 176.300 0.200 0.000 0.984 61 R CA -1.131 55.106 56.100 0.229 0.000 0.884 61 R CB 1.950 32.355 30.300 0.174 0.000 1.182 61 R HN 0.374 nan 8.270 nan 0.000 0.442 62 L N 4.457 125.583 121.223 -0.162 0.000 2.360 62 L HA 0.249 4.589 4.340 0.000 0.000 0.276 62 L C 0.445 177.159 176.870 -0.260 0.000 1.121 62 L CA 0.568 55.010 54.840 -0.664 0.000 0.845 62 L CB 0.517 41.998 42.059 -0.964 0.000 1.143 62 L HN 0.753 nan 8.230 nan 0.000 0.452 63 I N 2.144 122.616 120.570 -0.163 0.000 2.810 63 I HA 0.163 4.333 4.170 0.000 0.000 0.262 63 I C 0.874 176.959 176.117 -0.053 0.000 1.131 63 I CA 0.491 61.772 61.300 -0.032 0.000 1.453 63 I CB 0.071 38.130 38.000 0.097 0.000 1.161 63 I HN 0.711 nan 8.210 nan 0.000 0.444 64 S N -0.536 115.125 115.700 -0.066 0.000 2.643 64 S HA 0.467 4.937 4.470 0.000 0.000 0.266 64 S C -1.724 172.862 174.600 -0.024 0.000 1.130 64 S CA -0.814 57.376 58.200 -0.016 0.000 0.817 64 S CB 1.475 64.719 63.200 0.072 0.000 1.107 64 S HN 0.052 nan 8.310 nan 0.000 0.471 65 K N 0.681 121.091 120.400 0.017 0.000 2.477 65 K HA 0.758 5.079 4.320 0.000 0.000 0.255 65 K C -1.676 174.990 176.600 0.109 0.000 0.952 65 K CA -0.663 55.591 56.287 -0.054 0.000 0.826 65 K CB 1.865 34.320 32.500 -0.076 0.000 1.331 65 K HN 0.547 nan 8.250 nan 0.000 0.437 66 F N -0.776 119.254 119.950 0.133 0.000 2.693 66 F HA 0.413 4.940 4.527 0.000 0.000 0.309 66 F C -1.054 174.857 175.800 0.184 0.000 1.129 66 F CA -1.217 56.869 58.000 0.143 0.000 0.948 66 F CB 1.123 40.216 39.000 0.156 0.000 1.315 66 F HN 0.510 nan 8.300 nan 0.000 0.447 67 D N -1.081 119.581 120.400 0.436 0.000 2.651 67 D HA 0.264 4.904 4.640 0.000 0.000 0.280 67 D C -0.386 176.105 176.300 0.317 0.000 1.496 67 D CA 0.251 54.456 54.000 0.341 0.000 0.792 67 D CB 0.299 41.204 40.800 0.175 0.000 1.144 67 D HN 0.841 nan 8.370 nan 0.000 0.470 68 T N -3.621 111.142 114.554 0.347 0.000 2.903 68 T HA 0.432 4.782 4.350 0.000 0.000 0.299 68 T C 0.992 175.823 174.700 0.218 0.000 1.093 68 T CA -0.622 61.633 62.100 0.258 0.000 1.002 68 T CB 1.712 70.719 68.868 0.231 0.000 1.127 68 T HN -0.236 nan 8.240 nan 0.000 0.488 69 V N 1.633 121.671 119.914 0.207 0.000 2.287 69 V HA -0.150 3.970 4.120 0.000 0.000 0.248 69 V C 2.629 178.863 176.094 0.235 0.000 1.053 69 V CA 2.325 64.729 62.300 0.172 0.000 1.027 69 V CB -0.942 30.990 31.823 0.183 0.000 0.646 69 V HN 0.957 nan 8.190 nan 0.000 0.447 70 E N 0.015 120.372 120.200 0.262 0.000 2.110 70 E HA -0.181 4.169 4.350 0.000 0.000 0.193 70 E C 1.956 178.631 176.600 0.126 0.000 0.988 70 E CA 1.329 57.864 56.400 0.225 0.000 0.804 70 E CB -0.331 29.495 29.700 0.210 0.000 0.745 70 E HN 0.600 nan 8.360 nan 0.000 0.458 71 D N -0.274 120.187 120.400 0.101 0.000 2.178 71 D HA -0.131 4.509 4.640 0.000 0.000 0.202 71 D C 1.676 177.876 176.300 -0.166 0.000 0.974 71 D CA 0.529 54.551 54.000 0.037 0.000 0.841 71 D CB -0.232 40.655 40.800 0.146 0.000 0.953 71 D HN 0.150 nan 8.370 nan 0.000 0.478 72 F N 0.449 120.073 119.950 -0.543 0.000 2.069 72 F HA -0.187 4.340 4.527 0.000 0.000 0.298 72 F C 2.022 177.462 175.800 -0.600 0.000 1.113 72 F CA 1.492 58.829 58.000 -1.105 0.000 1.214 72 F CB -0.808 37.456 39.000 -1.228 0.000 0.978 72 F HN -0.055 nan 8.300 nan 0.000 0.474 73 W N 0.394 121.381 121.300 -0.521 0.000 2.363 73 W HA -0.089 4.572 4.660 0.000 0.000 0.296 73 W C 2.663 179.004 176.519 -0.297 0.000 1.212 73 W CA 1.458 58.525 57.345 -0.464 0.000 1.260 73 W CB -0.842 28.506 29.460 -0.186 0.000 1.131 73 W HN 0.150 nan 8.180 nan 0.000 0.530 74 A N -0.028 122.792 122.820 0.001 0.000 1.902 74 A HA -0.199 4.121 4.320 0.000 0.000 0.217 74 A C 1.880 179.437 177.584 -0.046 0.000 1.181 74 A CA 1.730 53.761 52.037 -0.011 0.000 0.623 74 A CB -0.921 18.071 19.000 -0.014 0.000 0.818 74 A HN 0.296 nan 8.150 nan 0.000 0.443 75 L N -1.842 119.300 121.223 -0.136 0.000 2.023 75 L HA -0.076 4.264 4.340 0.000 0.000 0.205 75 L C 2.312 179.113 176.870 -0.115 0.000 1.073 75 L CA 2.349 57.125 54.840 -0.107 0.000 0.745 75 L CB -1.007 40.991 42.059 -0.101 0.000 0.900 75 L HN 0.486 nan 8.230 nan 0.000 0.435 76 Y N 0.727 120.759 120.300 -0.448 0.000 2.207 76 Y HA -0.274 4.276 4.550 0.000 0.000 0.287 76 Y C 2.282 178.092 175.900 -0.149 0.000 1.156 76 Y CA 2.148 60.000 58.100 -0.414 0.000 1.182 76 Y CB -0.455 37.492 38.460 -0.856 0.000 0.979 76 Y HN 0.384 nan 8.280 nan 0.000 0.521 77 N N -1.163 117.455 118.700 -0.137 0.000 2.459 77 N HA -0.171 4.569 4.740 0.000 0.000 0.181 77 N C 1.719 177.160 175.510 -0.115 0.000 1.046 77 N CA 1.193 54.160 53.050 -0.139 0.000 0.904 77 N CB -0.481 38.004 38.487 -0.004 0.000 0.964 77 N HN 0.557 nan 8.380 nan 0.000 0.444 78 H N 0.797 119.778 119.070 -0.148 0.000 2.520 78 H HA 0.141 4.697 4.556 0.000 0.000 0.279 78 H C 0.855 176.123 175.328 -0.101 0.000 0.990 78 H CA 0.036 56.021 56.048 -0.105 0.000 1.288 78 H CB 0.589 30.308 29.762 -0.072 0.000 1.446 78 H HN 0.139 nan 8.280 nan 0.000 0.538 79 I N 0.227 120.815 120.570 0.030 0.000 3.021 79 I HA 0.248 4.418 4.170 0.000 0.000 0.303 79 I C 0.318 176.419 176.117 -0.026 0.000 1.044 79 I CA -0.984 60.338 61.300 0.038 0.000 1.266 79 I CB 0.769 38.803 38.000 0.057 0.000 1.447 79 I HN -0.121 nan 8.210 nan 0.000 0.593 80 Q N 2.626 122.468 119.800 0.070 0.000 2.332 80 Q HA 0.380 4.720 4.340 0.000 0.000 0.263 80 Q C -0.907 175.205 176.000 0.188 0.000 0.979 80 Q CA 0.067 55.919 55.803 0.080 0.000 0.885 80 Q CB 0.827 29.609 28.738 0.074 0.000 1.218 80 Q HN 0.652 nan 8.270 nan 0.000 0.405 81 L N 2.607 123.896 121.223 0.110 0.000 2.467 81 L HA 0.023 4.363 4.340 0.000 0.000 0.270 81 L C 1.413 178.453 176.870 0.283 0.000 1.205 81 L CA 0.040 54.986 54.840 0.177 0.000 0.828 81 L CB 0.492 42.614 42.059 0.106 0.000 1.101 81 L HN 0.828 nan 8.230 nan 0.000 0.479 82 S N 0.287 116.202 115.700 0.358 0.000 2.370 82 S HA -0.202 4.269 4.470 0.000 0.000 0.226 82 S C 1.965 176.651 174.600 0.143 0.000 1.033 82 S CA 1.703 60.060 58.200 0.261 0.000 1.011 82 S CB -0.197 63.100 63.200 0.161 0.000 0.852 82 S HN 0.910 nan 8.310 nan 0.000 0.457 83 S N 2.149 117.933 115.700 0.140 0.000 2.419 83 S HA -0.028 4.442 4.470 0.000 0.000 0.233 83 S C 1.278 175.920 174.600 0.070 0.000 1.016 83 S CA 0.886 59.141 58.200 0.092 0.000 0.974 83 S CB -0.356 62.896 63.200 0.086 0.000 0.786 83 S HN 0.416 nan 8.310 nan 0.000 0.492 84 N N 1.032 119.779 118.700 0.079 0.000 2.322 84 N HA 0.315 5.056 4.740 0.000 0.000 0.194 84 N C -0.129 175.413 175.510 0.053 0.000 1.126 84 N CA 0.070 53.153 53.050 0.056 0.000 0.845 84 N CB 0.029 38.543 38.487 0.046 0.000 0.976 84 N HN 0.478 nan 8.380 nan 0.000 0.475 85 L N 1.377 122.636 121.223 0.060 0.000 2.418 85 L HA 0.329 4.669 4.340 0.000 0.000 0.265 85 L C 0.896 177.791 176.870 0.041 0.000 1.143 85 L CA -0.638 54.233 54.840 0.053 0.000 0.809 85 L CB 0.712 42.786 42.059 0.026 0.000 1.124 85 L HN 0.012 nan 8.230 nan 0.000 0.456 86 M N 1.144 120.772 119.600 0.047 0.000 2.235 86 M HA 0.445 4.925 4.480 0.000 0.000 0.351 86 M C -2.423 173.890 176.300 0.021 0.000 1.178 86 M CA -1.685 53.634 55.300 0.031 0.000 1.143 86 M CB 0.179 32.798 32.600 0.031 0.000 1.530 86 M HN 0.151 nan 8.290 nan 0.000 0.461 87 P HA 0.036 nan 4.420 nan 0.000 0.261 87 P C 0.746 178.061 177.300 0.024 0.000 1.165 87 P CA 1.714 64.827 63.100 0.022 0.000 0.759 87 P CB 0.416 32.130 31.700 0.024 0.000 0.772 88 G N 1.232 110.052 108.800 0.034 0.000 2.278 88 G HA2 -0.202 3.759 3.960 0.000 0.000 0.210 88 G HA3 -0.202 3.759 3.960 0.000 0.000 0.210 88 G C 0.210 175.166 174.900 0.094 0.000 1.000 88 G CA -0.246 44.896 45.100 0.070 0.000 0.635 88 G HN 0.644 nan 8.290 nan 0.000 0.495 89 C N 2.252 121.544 119.300 -0.014 0.000 2.459 89 C HA 0.777 5.238 4.460 0.000 0.000 0.374 89 C C -0.145 174.752 174.990 -0.155 0.000 1.241 89 C CA -0.555 58.372 59.018 -0.152 0.000 2.352 89 C CB 1.037 28.630 27.740 -0.247 0.000 2.490 89 C HN 0.520 nan 8.230 nan 0.000 0.583 90 D N -0.726 119.525 120.400 -0.248 0.000 2.552 90 D HA 0.445 5.085 4.640 0.000 0.000 0.239 90 D C -1.333 174.866 176.300 -0.167 0.000 1.139 90 D CA -0.210 53.681 54.000 -0.181 0.000 0.914 90 D CB 1.227 41.960 40.800 -0.112 0.000 1.461 90 D HN 0.575 nan 8.370 nan 0.000 0.462 91 Y N -0.227 120.062 120.300 -0.019 0.000 2.462 91 Y HA 0.473 5.023 4.550 0.000 0.000 0.346 91 Y C -0.202 175.803 175.900 0.176 0.000 0.976 91 Y CA -0.576 57.620 58.100 0.159 0.000 1.044 91 Y CB 2.324 40.857 38.460 0.122 0.000 1.230 91 Y HN 0.127 nan 8.280 nan 0.000 0.455 92 S N 3.322 119.389 115.700 0.612 0.000 2.571 92 S HA 0.494 4.964 4.470 0.000 0.000 0.284 92 S C -1.860 173.223 174.600 0.806 0.000 1.128 92 S CA -0.591 57.977 58.200 0.613 0.000 0.970 92 S CB 1.767 65.153 63.200 0.309 0.000 1.039 92 S HN 0.474 nan 8.310 nan 0.000 0.485 93 L N 4.019 125.704 121.223 0.770 0.000 2.342 93 L HA 0.738 5.079 4.340 0.000 0.000 0.276 93 L C -1.957 175.246 176.870 0.555 0.000 0.997 93 L CA -0.086 55.120 54.840 0.609 0.000 0.838 93 L CB 0.225 42.473 42.059 0.315 0.000 1.224 93 L HN 0.544 nan 8.230 nan 0.000 0.416 94 F N 2.496 122.730 119.950 0.473 0.000 2.593 94 F HA 0.541 5.068 4.527 0.001 0.000 0.320 94 F C 0.289 176.237 175.800 0.247 0.000 1.060 94 F CA -0.950 57.274 58.000 0.374 0.000 0.940 94 F CB 1.700 40.813 39.000 0.189 0.000 1.268 94 F HN 0.236 nan 8.300 nan 0.000 0.475 95 K N 0.963 121.382 120.400 0.031 0.000 2.436 95 K HA 0.019 4.339 4.320 0.000 0.000 0.275 95 K C -0.578 175.957 176.600 -0.110 0.000 0.999 95 K CA -0.142 55.871 56.287 -0.455 0.000 0.980 95 K CB 0.215 32.399 32.500 -0.527 0.000 0.919 95 K HN 0.485 nan 8.250 nan 0.000 0.484 96 D N 0.933 121.219 120.400 -0.190 0.000 2.525 96 D HA -0.014 4.626 4.640 0.000 0.000 0.235 96 D C 1.113 177.413 176.300 0.001 0.000 1.137 96 D CA 2.023 55.993 54.000 -0.051 0.000 0.868 96 D CB 0.409 41.149 40.800 -0.100 0.000 1.180 96 D HN 0.676 nan 8.370 nan 0.000 0.465 97 G N 2.774 111.621 108.800 0.078 0.000 2.217 97 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 97 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 97 G C 0.457 175.418 174.900 0.102 0.000 0.990 97 G CA 0.193 45.339 45.100 0.077 0.000 0.627 97 G HN 0.548 nan 8.290 nan 0.000 0.522 98 I N 1.861 122.516 120.570 0.142 0.000 2.354 98 I HA 0.336 4.507 4.170 0.000 0.000 0.286 98 I C 0.189 176.324 176.117 0.029 0.000 1.007 98 I CA -0.726 60.654 61.300 0.133 0.000 1.167 98 I CB 1.399 39.545 38.000 0.243 0.000 1.320 98 I HN 0.090 nan 8.210 nan 0.000 0.458 99 E N 7.838 127.964 120.200 -0.124 0.000 2.373 99 E HA 0.118 4.468 4.350 0.000 0.000 0.267 99 E C -1.899 174.216 176.600 -0.809 0.000 1.032 99 E CA -1.557 54.548 56.400 -0.491 0.000 0.889 99 E CB 0.602 30.089 29.700 -0.356 0.000 0.984 99 E HN 0.365 nan 8.360 nan 0.000 0.425 100 P HA -0.049 nan 4.420 nan 0.000 0.249 100 P C -0.811 175.960 177.300 -0.883 0.000 1.686 100 P CA 0.623 62.678 63.100 -1.741 0.000 0.873 100 P CB -0.461 30.273 31.700 -1.609 0.000 1.828 101 M N -3.764 115.568 119.600 -0.447 0.000 2.575 101 M HA 0.418 4.899 4.480 0.000 0.000 0.284 101 M C 0.265 176.592 176.300 0.045 0.000 1.253 101 M CA -1.051 54.139 55.300 -0.183 0.000 0.861 101 M CB 1.124 33.673 32.600 -0.085 0.000 1.733 101 M HN -0.295 nan 8.290 nan 0.000 0.462 102 W N 0.791 122.028 121.300 -0.105 0.000 2.338 102 W HA -0.097 4.563 4.660 0.000 0.000 0.304 102 W C 1.528 177.982 176.519 -0.109 0.000 1.212 102 W CA 1.684 58.874 57.345 -0.258 0.000 1.264 102 W CB -1.188 28.070 29.460 -0.338 0.000 1.142 102 W HN 0.820 nan 8.180 nan 0.000 0.512 103 E N 0.269 120.561 120.200 0.154 0.000 2.171 103 E HA -0.166 4.184 4.350 0.000 0.000 0.197 103 E C 0.872 177.518 176.600 0.077 0.000 0.997 103 E CA 0.974 57.432 56.400 0.097 0.000 0.810 103 E CB -0.639 29.101 29.700 0.066 0.000 0.738 103 E HN 0.082 nan 8.360 nan 0.000 0.467 104 D N -0.166 120.275 120.400 0.068 0.000 2.548 104 D HA -0.103 4.537 4.640 0.000 0.000 0.231 104 D C 1.243 177.600 176.300 0.094 0.000 1.142 104 D CA 0.978 55.018 54.000 0.066 0.000 0.866 104 D CB 0.744 41.579 40.800 0.057 0.000 1.190 104 D HN 0.283 nan 8.370 nan 0.000 0.469 105 E N 3.853 124.100 120.200 0.079 0.000 2.204 105 E HA -0.183 4.167 4.350 0.000 0.000 0.195 105 E C 1.581 178.242 176.600 0.100 0.000 0.990 105 E CA 1.053 57.499 56.400 0.077 0.000 0.821 105 E CB -0.289 29.447 29.700 0.060 0.000 0.750 105 E HN 0.350 nan 8.360 nan 0.000 0.477 106 K N -0.099 120.377 120.400 0.127 0.000 2.444 106 K HA 0.105 4.425 4.320 0.000 0.000 0.193 106 K C 0.777 177.514 176.600 0.228 0.000 1.024 106 K CA 0.335 56.716 56.287 0.158 0.000 1.077 106 K CB 0.508 33.106 32.500 0.163 0.000 0.833 106 K HN 0.296 nan 8.250 nan 0.000 0.517 107 N N 0.449 119.298 118.700 0.247 0.000 2.382 107 N HA -0.036 4.704 4.740 0.000 0.000 0.200 107 N C 1.416 177.092 175.510 0.276 0.000 1.122 107 N CA 0.314 53.569 53.050 0.343 0.000 0.870 107 N CB 0.231 38.963 38.487 0.409 0.000 1.176 107 N HN 0.254 nan 8.380 nan 0.000 0.474 108 K N 1.390 121.889 120.400 0.165 0.000 2.127 108 K HA -0.086 4.234 4.320 0.000 0.000 0.208 108 K C 1.223 177.859 176.600 0.060 0.000 1.047 108 K CA 1.284 57.629 56.287 0.096 0.000 0.927 108 K CB -0.170 32.368 32.500 0.064 0.000 0.716 108 K HN 0.035 nan 8.250 nan 0.000 0.450 109 R N 1.018 121.560 120.500 0.070 0.000 2.359 109 R HA 0.161 4.501 4.340 0.000 0.000 0.231 109 R C 0.838 177.154 176.300 0.027 0.000 0.913 109 R CA 0.031 56.150 56.100 0.032 0.000 1.075 109 R CB 0.908 31.230 30.300 0.035 0.000 1.087 109 R HN 0.346 nan 8.270 nan 0.000 0.515 110 G N -0.678 108.155 108.800 0.054 0.000 2.828 110 G HA2 0.656 4.616 3.960 0.000 0.000 0.244 110 G HA3 0.656 4.616 3.960 0.000 0.000 0.244 110 G C -0.344 174.287 174.900 -0.448 0.000 1.365 110 G CA -0.155 44.928 45.100 -0.028 0.000 1.041 110 G HN 0.222 nan 8.290 nan 0.000 0.560 111 G N -1.363 107.012 108.800 -0.708 0.000 2.706 111 G HA2 0.634 4.595 3.960 0.000 0.000 0.307 111 G HA3 0.634 4.595 3.960 0.000 0.000 0.307 111 G C -1.427 172.644 174.900 -1.381 0.000 1.307 111 G CA -0.542 43.669 45.100 -1.480 0.000 0.790 111 G HN 0.866 nan 8.290 nan 0.000 0.503 112 R N -1.163 118.425 120.500 -1.520 0.000 2.707 112 R HA 0.357 4.697 4.340 0.000 0.000 0.272 112 R C -2.095 173.830 176.300 -0.624 0.000 1.011 112 R CA -0.997 54.687 56.100 -0.694 0.000 0.893 112 R CB 1.054 31.197 30.300 -0.262 0.000 1.233 112 R HN 0.535 nan 8.270 nan 0.000 0.464 113 W N 3.041 124.416 121.300 0.124 0.000 2.358 113 W HA 0.409 5.070 4.660 0.000 0.000 0.307 113 W C 0.259 176.927 176.519 0.249 0.000 1.203 113 W CA -0.552 56.953 57.345 0.266 0.000 1.279 113 W CB 0.971 30.660 29.460 0.382 0.000 1.264 113 W HN 0.244 nan 8.180 nan 0.000 0.474 114 L N 5.925 127.356 121.223 0.348 0.000 2.292 114 L HA 0.446 4.786 4.340 0.000 0.000 0.284 114 L C -0.485 176.552 176.870 0.278 0.000 1.065 114 L CA -0.633 54.374 54.840 0.278 0.000 0.806 114 L CB 0.531 42.678 42.059 0.146 0.000 1.175 114 L HN 0.228 nan 8.230 nan 0.000 0.431 115 I N 3.790 124.518 120.570 0.263 0.000 2.389 115 I HA 0.289 4.459 4.170 0.000 0.000 0.288 115 I C -0.047 176.185 176.117 0.192 0.000 0.999 115 I CA -0.297 61.113 61.300 0.184 0.000 1.129 115 I CB 1.636 39.721 38.000 0.140 0.000 1.288 115 I HN 0.482 nan 8.210 nan 0.000 0.444 116 T N 7.464 122.115 114.554 0.161 0.000 2.794 116 T HA 0.697 5.047 4.350 0.000 0.000 0.280 116 T C -0.006 174.790 174.700 0.161 0.000 0.987 116 T CA -0.465 61.724 62.100 0.148 0.000 0.993 116 T CB 1.577 70.513 68.868 0.113 0.000 0.939 116 T HN 0.268 nan 8.240 nan 0.000 0.449 117 L N 4.188 125.503 121.223 0.154 0.000 2.362 117 L HA 0.510 4.850 4.340 0.000 0.000 0.275 117 L C 0.534 177.462 176.870 0.096 0.000 0.998 117 L CA -1.233 53.693 54.840 0.144 0.000 0.820 117 L CB 1.489 43.645 42.059 0.161 0.000 1.270 117 L HN 0.660 nan 8.230 nan 0.000 0.415 118 N N 1.807 120.554 118.700 0.078 0.000 2.381 118 N HA 0.118 4.859 4.740 0.000 0.000 0.254 118 N C 0.787 176.325 175.510 0.046 0.000 1.264 118 N CA 0.165 53.250 53.050 0.057 0.000 0.942 118 N CB 0.860 39.376 38.487 0.049 0.000 1.190 118 N HN 0.540 nan 8.380 nan 0.000 0.495 119 K N -0.309 120.114 120.400 0.039 0.000 2.218 119 K HA -0.232 4.088 4.320 0.000 0.000 0.205 119 K C 2.437 179.052 176.600 0.026 0.000 1.046 119 K CA 2.769 59.075 56.287 0.032 0.000 0.933 119 K CB -1.819 30.698 32.500 0.028 0.000 0.728 119 K HN 0.870 nan 8.250 nan 0.000 0.454 120 Q N 0.513 120.327 119.800 0.023 0.000 2.079 120 Q HA -0.151 4.190 4.340 0.000 0.000 0.200 120 Q C 2.237 178.240 176.000 0.006 0.000 0.974 120 Q CA 1.675 57.487 55.803 0.015 0.000 0.840 120 Q CB -0.537 28.210 28.738 0.014 0.000 0.898 120 Q HN 0.907 nan 8.270 nan 0.000 0.430 121 Q N -0.553 119.250 119.800 0.005 0.000 2.500 121 Q HA -0.045 4.295 4.340 0.000 0.000 0.213 121 Q C 2.132 178.118 176.000 -0.022 0.000 0.974 121 Q CA 0.795 56.584 55.803 -0.024 0.000 0.918 121 Q CB -0.106 28.619 28.738 -0.022 0.000 0.980 121 Q HN 0.683 nan 8.270 nan 0.000 0.505 122 R N 1.001 121.507 120.500 0.010 0.000 2.083 122 R HA -0.213 4.127 4.340 0.000 0.000 0.237 122 R C 2.360 178.672 176.300 0.019 0.000 1.137 122 R CA 2.021 58.135 56.100 0.024 0.000 0.951 122 R CB -0.095 30.225 30.300 0.033 0.000 0.851 122 R HN 0.190 nan 8.270 nan 0.000 0.434 123 R N 0.150 120.656 120.500 0.010 0.000 2.275 123 R HA 0.032 4.373 4.340 0.000 0.000 0.199 123 R C 1.993 178.289 176.300 -0.006 0.000 0.989 123 R CA 1.324 57.431 56.100 0.011 0.000 1.016 123 R CB -0.600 29.706 30.300 0.011 0.000 0.918 123 R HN 0.651 nan 8.270 nan 0.000 0.473 124 S N -1.109 114.571 115.700 -0.034 0.000 2.566 124 S HA 0.025 4.495 4.470 0.000 0.000 0.234 124 S C 0.944 175.460 174.600 -0.139 0.000 1.075 124 S CA 0.753 58.914 58.200 -0.064 0.000 0.926 124 S CB 0.392 63.554 63.200 -0.064 0.000 0.811 124 S HN 0.456 nan 8.310 nan 0.000 0.518 125 D N 0.496 120.760 120.400 -0.227 0.000 2.473 125 D HA 0.239 4.880 4.640 0.000 0.000 0.230 125 D C 1.703 177.790 176.300 -0.354 0.000 1.097 125 D CA 0.054 53.740 54.000 -0.523 0.000 0.861 125 D CB 0.010 40.212 40.800 -0.998 0.000 1.114 125 D HN 0.244 nan 8.370 nan 0.000 0.500 126 L N 2.243 123.416 121.223 -0.082 0.000 1.963 126 L HA -0.220 4.121 4.340 0.000 0.000 0.220 126 L C 1.525 178.544 176.870 0.248 0.000 1.076 126 L CA 2.076 56.984 54.840 0.114 0.000 0.772 126 L CB -0.523 41.602 42.059 0.110 0.000 0.892 126 L HN -0.138 nan 8.230 nan 0.000 0.435 127 D N -1.017 119.517 120.400 0.223 0.000 2.123 127 D HA -0.232 4.408 4.640 0.000 0.000 0.196 127 D C 2.280 178.786 176.300 0.343 0.000 0.992 127 D CA 1.496 55.699 54.000 0.339 0.000 0.833 127 D CB -0.225 40.737 40.800 0.269 0.000 0.954 127 D HN 0.383 nan 8.370 nan 0.000 0.455 128 R N -0.055 120.571 120.500 0.209 0.000 2.073 128 R HA -0.084 4.256 4.340 0.000 0.000 0.234 128 R C 2.501 179.020 176.300 0.365 0.000 1.134 128 R CA 1.016 57.238 56.100 0.204 0.000 0.952 128 R CB -0.369 29.970 30.300 0.066 0.000 0.850 128 R HN 0.187 nan 8.270 nan 0.000 0.433 129 F N -0.864 119.210 119.950 0.206 0.000 2.186 129 F HA -0.246 4.281 4.527 0.000 0.000 0.299 129 F C 2.368 178.365 175.800 0.328 0.000 1.090 129 F CA 0.240 58.371 58.000 0.219 0.000 1.307 129 F CB -0.280 38.842 39.000 0.204 0.000 1.019 129 F HN 0.330 nan 8.300 nan 0.000 0.489 130 W N 1.158 122.673 121.300 0.359 0.000 2.378 130 W HA -0.255 4.406 4.660 0.000 0.000 0.313 130 W C 2.238 178.871 176.519 0.190 0.000 1.197 130 W CA 0.785 58.297 57.345 0.279 0.000 1.304 130 W CB -0.420 29.211 29.460 0.284 0.000 1.148 130 W HN 0.021 nan 8.180 nan 0.000 0.494 131 L N 2.034 123.303 121.223 0.077 0.000 2.012 131 L HA -0.232 4.108 4.340 0.000 0.000 0.210 131 L C 2.316 179.087 176.870 -0.166 0.000 1.073 131 L CA 2.640 57.350 54.840 -0.217 0.000 0.748 131 L CB -1.444 40.564 42.059 -0.086 0.000 0.891 131 L HN -0.054 nan 8.230 nan 0.000 0.431 132 E N -0.725 119.496 120.200 0.034 0.000 2.130 132 E HA -0.203 4.147 4.350 0.000 0.000 0.196 132 E C 2.054 178.649 176.600 -0.008 0.000 0.998 132 E CA 1.994 58.420 56.400 0.043 0.000 0.806 132 E CB -0.468 29.322 29.700 0.150 0.000 0.738 132 E HN 0.585 nan 8.360 nan 0.000 0.459 133 T N 0.459 115.031 114.554 0.030 0.000 2.821 133 T HA -0.060 4.290 4.350 0.000 0.000 0.267 133 T C 1.846 176.352 174.700 -0.323 0.000 1.046 133 T CA 1.118 63.222 62.100 0.006 0.000 1.139 133 T CB -0.179 68.789 68.868 0.167 0.000 0.871 133 T HN 0.127 nan 8.240 nan 0.000 0.454 134 L N 0.504 121.381 121.223 -0.577 0.000 2.056 134 L HA -0.014 4.327 4.340 0.000 0.000 0.207 134 L C 2.454 178.873 176.870 -0.750 0.000 1.078 134 L CA 1.066 55.449 54.840 -0.762 0.000 0.749 134 L CB -0.638 40.932 42.059 -0.814 0.000 0.901 134 L HN 0.258 nan 8.230 nan 0.000 0.433 135 L N -1.112 119.774 121.223 -0.562 0.000 2.083 135 L HA -0.242 4.099 4.340 0.000 0.000 0.209 135 L C 2.712 179.341 176.870 -0.402 0.000 1.083 135 L CA 0.976 55.524 54.840 -0.487 0.000 0.752 135 L CB -0.710 41.193 42.059 -0.259 0.000 0.899 135 L HN 0.413 nan 8.230 nan 0.000 0.433 136 C N -0.172 118.936 119.300 -0.319 0.000 2.425 136 C HA -0.117 4.343 4.460 0.000 0.000 0.277 136 C C 2.737 177.552 174.990 -0.292 0.000 1.280 136 C CA 0.416 59.245 59.018 -0.315 0.000 1.744 136 C CB -0.726 26.895 27.740 -0.199 0.000 1.989 136 C HN 0.418 nan 8.230 nan 0.000 0.491 137 L N 1.408 122.421 121.223 -0.350 0.000 1.988 137 L HA -0.092 4.249 4.340 0.000 0.000 0.207 137 L C 2.540 179.065 176.870 -0.576 0.000 1.071 137 L CA 1.852 56.426 54.840 -0.443 0.000 0.744 137 L CB -0.926 40.617 42.059 -0.861 0.000 0.893 137 L HN 0.409 nan 8.230 nan 0.000 0.433 138 I N -1.918 118.131 120.570 -0.868 0.000 2.493 138 I HA -0.054 4.116 4.170 0.000 0.000 0.254 138 I C 1.997 177.971 176.117 -0.238 0.000 1.160 138 I CA 1.572 62.491 61.300 -0.635 0.000 1.445 138 I CB -0.784 36.704 38.000 -0.854 0.000 1.086 138 I HN 0.154 nan 8.210 nan 0.000 0.433 139 G N 0.358 109.004 108.800 -0.257 0.000 3.042 139 G HA2 0.063 4.024 3.960 0.000 0.000 0.212 139 G HA3 0.063 4.024 3.960 0.000 0.000 0.212 139 G C 0.337 175.190 174.900 -0.078 0.000 1.166 139 G CA -0.106 44.909 45.100 -0.141 0.000 0.767 139 G HN 0.482 nan 8.290 nan 0.000 0.546 140 E N 0.205 120.383 120.200 -0.037 0.000 2.252 140 E HA -0.175 4.176 4.350 0.000 0.000 0.218 140 E C 1.141 177.692 176.600 -0.081 0.000 1.253 140 E CA 0.799 57.221 56.400 0.037 0.000 0.705 140 E CB -2.230 27.521 29.700 0.085 0.000 1.172 140 E HN 0.423 nan 8.360 nan 0.000 0.369 141 S N -1.242 114.275 115.700 -0.305 0.000 2.547 141 S HA -0.035 4.436 4.470 0.000 0.000 0.235 141 S C 1.039 175.325 174.600 -0.524 0.000 0.980 141 S CA 0.511 58.427 58.200 -0.474 0.000 0.941 141 S CB -0.193 62.607 63.200 -0.666 0.000 0.763 141 S HN 0.348 nan 8.310 nan 0.000 0.532 142 F N 1.639 121.657 119.950 0.113 0.000 2.645 142 F HA 0.191 4.719 4.527 0.000 0.000 0.300 142 F C 0.914 176.819 175.800 0.175 0.000 1.115 142 F CA -0.652 57.483 58.000 0.224 0.000 1.355 142 F CB -0.390 38.742 39.000 0.220 0.000 1.026 142 F HN -0.080 nan 8.300 nan 0.000 0.536 143 D N 0.534 121.028 120.400 0.157 0.000 4.056 143 D HA -0.339 4.301 4.640 0.000 0.000 0.169 143 D C 1.086 177.362 176.300 -0.039 0.000 0.744 143 D CA 2.136 56.163 54.000 0.044 0.000 1.006 143 D CB -0.872 39.944 40.800 0.026 0.000 0.448 143 D HN 0.153 nan 8.370 nan 0.000 0.412 144 D N -0.734 119.536 120.400 -0.216 0.000 2.309 144 D HA -0.091 4.549 4.640 0.000 0.000 0.212 144 D C 1.588 177.588 176.300 -0.500 0.000 0.968 144 D CA 0.967 54.716 54.000 -0.419 0.000 0.882 144 D CB -0.299 40.099 40.800 -0.670 0.000 0.918 144 D HN 0.532 nan 8.370 nan 0.000 0.503 145 Y N -0.508 119.756 120.300 -0.061 0.000 2.467 145 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 145 Y C 2.118 178.066 175.900 0.081 0.000 1.155 145 Y CA -0.233 57.861 58.100 -0.011 0.000 1.249 145 Y CB 0.369 38.801 38.460 -0.046 0.000 1.146 145 Y HN -0.214 nan 8.280 nan 0.000 0.524 146 S N 0.302 116.150 115.700 0.246 0.000 2.440 146 S HA -0.188 4.282 4.470 0.000 0.000 0.240 146 S C 1.172 175.882 174.600 0.183 0.000 1.014 146 S CA 1.579 59.947 58.200 0.281 0.000 0.980 146 S CB -0.228 63.120 63.200 0.246 0.000 0.775 146 S HN 0.476 nan 8.310 nan 0.000 0.499 147 D N 0.716 121.186 120.400 0.117 0.000 2.347 147 D HA 0.015 4.656 4.640 0.000 0.000 0.215 147 D C 1.192 177.546 176.300 0.090 0.000 0.976 147 D CA 0.570 54.617 54.000 0.078 0.000 0.884 147 D CB -0.207 40.617 40.800 0.040 0.000 0.915 147 D HN 0.332 nan 8.370 nan 0.000 0.526 148 D N -0.776 119.695 120.400 0.118 0.000 2.289 148 D HA -0.010 4.630 4.640 0.000 0.000 0.207 148 D C 0.125 176.486 176.300 0.102 0.000 0.966 148 D CA 0.240 54.303 54.000 0.105 0.000 0.868 148 D CB 0.590 41.453 40.800 0.104 0.000 0.943 148 D HN -0.051 nan 8.370 nan 0.000 0.514 149 V N 1.011 120.985 119.914 0.100 0.000 2.529 149 V HA -0.062 4.059 4.120 0.000 0.000 0.292 149 V C 1.093 177.262 176.094 0.125 0.000 1.028 149 V CA -0.138 62.222 62.300 0.101 0.000 1.074 149 V CB 1.192 33.100 31.823 0.142 0.000 0.958 149 V HN 0.369 nan 8.190 nan 0.000 0.481 150 C N 3.470 122.851 119.300 0.135 0.000 2.520 150 C HA 0.616 5.076 4.460 0.000 0.000 0.291 150 C C 1.307 176.206 174.990 -0.151 0.000 1.364 150 C CA 0.548 59.650 59.018 0.140 0.000 1.781 150 C CB -0.464 27.509 27.740 0.387 0.000 2.171 150 C HN 1.080 nan 8.230 nan 0.000 0.516 151 G N -0.829 107.651 108.800 -0.534 0.000 2.428 151 G HA2 0.605 4.565 3.960 0.000 0.000 0.305 151 G HA3 0.605 4.565 3.960 0.000 0.000 0.305 151 G C -2.172 172.284 174.900 -0.740 0.000 1.260 151 G CA 0.353 44.805 45.100 -1.080 0.000 0.853 151 G HN 0.658 nan 8.290 nan 0.000 0.480 152 A N -1.410 121.089 122.820 -0.534 0.000 2.515 152 A HA 0.898 5.218 4.320 0.000 0.000 0.296 152 A C -1.389 176.368 177.584 0.288 0.000 1.094 152 A CA -0.639 51.406 52.037 0.014 0.000 0.718 152 A CB 2.097 21.209 19.000 0.186 0.000 1.307 152 A HN 1.669 nan 8.150 nan 0.000 0.408 153 V N 0.780 120.889 119.914 0.325 0.000 2.686 153 V HA 0.587 4.707 4.120 0.000 0.000 0.306 153 V C -0.816 175.313 176.094 0.059 0.000 1.065 153 V CA -0.629 61.787 62.300 0.192 0.000 0.894 153 V CB 1.580 33.437 31.823 0.056 0.000 1.004 153 V HN 1.042 nan 8.190 nan 0.000 0.424 154 V N 5.108 124.836 119.914 -0.309 0.000 2.417 154 V HA 0.602 4.722 4.120 0.000 0.000 0.291 154 V C -0.420 175.572 176.094 -0.171 0.000 1.024 154 V CA -0.309 61.781 62.300 -0.351 0.000 0.861 154 V CB 1.751 33.034 31.823 -0.901 0.000 0.985 154 V HN 1.016 nan 8.190 nan 0.000 0.436 155 N N 4.646 123.316 118.700 -0.049 0.000 2.408 155 N HA 0.588 5.328 4.740 0.000 0.000 0.280 155 N C -1.123 174.379 175.510 -0.013 0.000 1.002 155 N CA -0.561 52.472 53.050 -0.028 0.000 0.907 155 N CB 2.198 40.696 38.487 0.019 0.000 1.161 155 N HN 0.493 nan 8.380 nan 0.000 0.488 156 V N 3.343 123.243 119.914 -0.024 0.000 2.350 156 V HA 0.473 4.593 4.120 0.000 0.000 0.276 156 V C 0.003 176.106 176.094 0.016 0.000 1.028 156 V CA -0.435 61.865 62.300 0.000 0.000 0.860 156 V CB 0.246 32.064 31.823 -0.008 0.000 0.990 156 V HN 0.636 nan 8.190 nan 0.000 0.453 157 R N 2.974 123.492 120.500 0.029 0.000 2.771 157 R HA 0.629 4.969 4.340 0.000 0.000 0.274 157 R C 0.835 177.156 176.300 0.035 0.000 0.987 157 R CA -0.318 55.803 56.100 0.034 0.000 0.908 157 R CB 2.012 32.336 30.300 0.039 0.000 1.213 157 R HN 0.606 nan 8.270 nan 0.000 0.468 158 A N 1.542 124.382 122.820 0.033 0.000 1.933 158 A HA -0.100 4.220 4.320 0.000 0.000 0.218 158 A C 1.215 178.818 177.584 0.032 0.000 1.175 158 A CA 1.340 53.395 52.037 0.030 0.000 0.628 158 A CB -0.072 18.945 19.000 0.027 0.000 0.814 158 A HN 0.329 nan 8.150 nan 0.000 0.444 159 K N 0.229 120.650 120.400 0.034 0.000 2.665 159 K HA 0.251 4.571 4.320 0.000 0.000 0.214 159 K C 0.283 176.907 176.600 0.041 0.000 1.032 159 K CA 0.712 57.020 56.287 0.035 0.000 1.198 159 K CB -1.089 31.431 32.500 0.034 0.000 0.941 159 K HN 0.756 nan 8.250 nan 0.000 0.491 160 G N 1.648 110.474 108.800 0.044 0.000 3.067 160 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 160 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 160 G C -0.980 173.957 174.900 0.062 0.000 1.119 160 G CA -0.960 44.172 45.100 0.054 0.000 0.790 160 G HN 0.128 nan 8.290 nan 0.000 0.605 161 D N 1.211 121.653 120.400 0.071 0.000 2.358 161 D HA 0.568 5.208 4.640 0.000 0.000 0.244 161 D C 0.598 176.964 176.300 0.109 0.000 1.163 161 D CA 0.320 54.368 54.000 0.080 0.000 0.945 161 D CB 1.159 42.007 40.800 0.081 0.000 1.152 161 D HN 0.492 nan 8.370 nan 0.000 0.451 162 K N 0.346 120.815 120.400 0.115 0.000 2.498 162 K HA 0.578 4.898 4.320 0.000 0.000 0.254 162 K C -0.851 175.859 176.600 0.183 0.000 0.933 162 K CA -0.568 55.812 56.287 0.155 0.000 0.806 162 K CB 2.240 34.825 32.500 0.143 0.000 1.301 162 K HN 0.284 nan 8.250 nan 0.000 0.432 163 I N 1.534 122.261 120.570 0.263 0.000 2.730 163 I HA 0.717 4.887 4.170 0.000 0.000 0.298 163 I C -1.020 175.344 176.117 0.413 0.000 1.089 163 I CA -0.808 60.700 61.300 0.348 0.000 1.041 163 I CB 2.183 40.458 38.000 0.457 0.000 1.235 163 I HN 0.755 nan 8.210 nan 0.000 0.423 164 A N 6.006 129.111 122.820 0.474 0.000 2.604 164 A HA 0.778 5.098 4.320 0.000 0.000 0.295 164 A C -1.456 176.417 177.584 0.481 0.000 1.067 164 A CA -0.427 51.918 52.037 0.513 0.000 0.683 164 A CB 1.511 20.820 19.000 0.515 0.000 1.281 164 A HN 0.592 nan 8.150 nan 0.000 0.407 165 I N 1.388 122.203 120.570 0.408 0.000 2.378 165 I HA 0.346 4.517 4.170 0.000 0.000 0.291 165 I C -1.060 175.316 176.117 0.433 0.000 0.992 165 I CA -0.359 61.079 61.300 0.229 0.000 1.154 165 I CB 1.323 39.237 38.000 -0.143 0.000 1.315 165 I HN 0.654 nan 8.210 nan 0.000 0.448 166 W N 5.025 126.368 121.300 0.071 0.000 2.417 166 W HA 0.489 5.149 4.660 0.000 0.000 0.317 166 W C 0.419 177.012 176.519 0.124 0.000 1.121 166 W CA -0.716 56.729 57.345 0.168 0.000 1.208 166 W CB 1.502 31.176 29.460 0.357 0.000 1.253 166 W HN 0.367 nan 8.180 nan 0.000 0.533 167 T N -2.253 112.499 114.554 0.330 0.000 2.907 167 T HA 0.382 4.732 4.350 0.000 0.000 0.292 167 T C 0.967 175.802 174.700 0.225 0.000 1.043 167 T CA -0.250 61.992 62.100 0.236 0.000 1.003 167 T CB 1.694 70.669 68.868 0.178 0.000 1.084 167 T HN 0.413 nan 8.240 nan 0.000 0.483 168 T N -1.112 113.551 114.554 0.183 0.000 2.777 168 T HA 0.018 4.368 4.350 0.000 0.000 0.266 168 T C 0.568 175.337 174.700 0.116 0.000 1.040 168 T CA 1.108 63.306 62.100 0.163 0.000 1.141 168 T CB -0.351 68.595 68.868 0.130 0.000 0.868 168 T HN 0.691 nan 8.240 nan 0.000 0.444 169 E N 0.846 121.097 120.200 0.084 0.000 2.182 169 E HA 0.374 4.724 4.350 0.000 0.000 0.258 169 E C 0.415 177.042 176.600 0.044 0.000 0.879 169 E CA -0.896 55.538 56.400 0.056 0.000 0.754 169 E CB 0.763 30.488 29.700 0.041 0.000 1.162 169 E HN 0.424 nan 8.360 nan 0.000 0.419 170 C N 3.131 122.475 119.300 0.074 0.000 2.507 170 C HA 0.352 4.812 4.460 0.000 0.000 0.301 170 C C 1.145 176.211 174.990 0.126 0.000 1.351 170 C CA -0.366 58.737 59.018 0.142 0.000 1.650 170 C CB -0.950 26.895 27.740 0.176 0.000 1.676 170 C HN 0.705 nan 8.230 nan 0.000 0.594 171 E N 0.643 120.882 120.200 0.064 0.000 2.465 171 E HA 0.160 4.511 4.350 0.000 0.000 0.209 171 E C 0.237 176.859 176.600 0.037 0.000 0.951 171 E CA 0.070 56.512 56.400 0.070 0.000 0.997 171 E CB -0.032 29.690 29.700 0.037 0.000 1.025 171 E HN 0.519 nan 8.360 nan 0.000 0.500 172 N N 1.752 120.440 118.700 -0.021 0.000 2.819 172 N HA 0.002 4.742 4.740 0.000 0.000 0.284 172 N C 0.809 176.201 175.510 -0.197 0.000 1.196 172 N CA 0.081 53.092 53.050 -0.065 0.000 1.114 172 N CB 0.544 39.007 38.487 -0.040 0.000 1.437 172 N HN 0.095 nan 8.380 nan 0.000 0.518 173 R N 1.591 121.991 120.500 -0.168 0.000 2.168 173 R HA -0.220 4.121 4.340 0.000 0.000 0.242 173 R C 0.845 176.901 176.300 -0.407 0.000 1.123 173 R CA 2.019 57.923 56.100 -0.326 0.000 0.928 173 R CB -0.078 30.165 30.300 -0.094 0.000 0.873 173 R HN 0.343 nan 8.270 nan 0.000 0.434 174 D N -0.323 119.925 120.400 -0.255 0.000 2.116 174 D HA -0.203 4.437 4.640 0.000 0.000 0.193 174 D C 1.787 177.684 176.300 -0.672 0.000 0.998 174 D CA 1.861 55.677 54.000 -0.306 0.000 0.836 174 D CB -0.547 40.194 40.800 -0.098 0.000 0.951 174 D HN 0.488 nan 8.370 nan 0.000 0.449 175 A N 0.746 123.167 122.820 -0.665 0.000 1.865 175 A HA -0.158 4.163 4.320 0.000 0.000 0.217 175 A C 2.629 179.904 177.584 -0.515 0.000 1.191 175 A CA 1.644 53.189 52.037 -0.820 0.000 0.623 175 A CB -0.866 18.030 19.000 -0.174 0.000 0.826 175 A HN 0.155 nan 8.150 nan 0.000 0.444 176 V N -0.050 119.593 119.914 -0.451 0.000 2.295 176 V HA -0.239 3.881 4.120 0.000 0.000 0.246 176 V C 2.770 178.765 176.094 -0.165 0.000 1.049 176 V CA 2.501 64.557 62.300 -0.407 0.000 1.024 176 V CB -1.434 29.825 31.823 -0.939 0.000 0.648 176 V HN 0.643 nan 8.190 nan 0.000 0.447 177 T N -0.873 113.461 114.554 -0.366 0.000 2.652 177 T HA -0.271 4.080 4.350 0.000 0.000 0.267 177 T C 1.907 176.465 174.700 -0.237 0.000 1.039 177 T CA 1.894 63.852 62.100 -0.237 0.000 1.153 177 T CB -0.530 68.188 68.868 -0.251 0.000 0.863 177 T HN 0.575 nan 8.240 nan 0.000 0.428 178 H N 1.327 120.188 119.070 -0.350 0.000 2.319 178 H HA -0.030 4.526 4.556 0.000 0.000 0.299 178 H C 2.252 177.500 175.328 -0.133 0.000 1.092 178 H CA 1.534 57.436 56.048 -0.243 0.000 1.302 178 H CB -0.484 29.068 29.762 -0.349 0.000 1.373 178 H HN 0.350 nan 8.280 nan 0.000 0.497 179 I N 0.213 120.755 120.570 -0.047 0.000 2.226 179 I HA -0.204 3.966 4.170 0.000 0.000 0.245 179 I C 2.954 178.878 176.117 -0.321 0.000 1.100 179 I CA 1.186 62.387 61.300 -0.166 0.000 1.374 179 I CB -0.591 37.197 38.000 -0.353 0.000 1.057 179 I HN 0.308 nan 8.210 nan 0.000 0.413 180 G N 0.531 108.909 108.800 -0.704 0.000 2.421 180 G HA2 -0.214 3.747 3.960 0.000 0.000 0.216 180 G HA3 -0.214 3.747 3.960 0.000 0.000 0.216 180 G C 1.800 176.293 174.900 -0.678 0.000 1.171 180 G CA 0.408 44.648 45.100 -1.435 0.000 0.775 180 G HN 0.262 nan 8.290 nan 0.000 0.543 181 R N -0.266 119.944 120.500 -0.483 0.000 2.080 181 R HA -0.068 4.272 4.340 0.000 0.000 0.236 181 R C 2.702 178.874 176.300 -0.213 0.000 1.137 181 R CA 1.447 57.357 56.100 -0.316 0.000 0.943 181 R CB -0.772 29.361 30.300 -0.278 0.000 0.846 181 R HN 0.288 nan 8.270 nan 0.000 0.431 182 V N 0.278 120.089 119.914 -0.173 0.000 2.332 182 V HA -0.277 3.844 4.120 0.000 0.000 0.248 182 V C 2.034 178.177 176.094 0.081 0.000 1.055 182 V CA 1.719 63.986 62.300 -0.055 0.000 1.038 182 V CB -0.668 31.165 31.823 0.017 0.000 0.651 182 V HN 0.322 nan 8.190 nan 0.000 0.450 183 Y N 1.219 121.534 120.300 0.026 0.000 2.200 183 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 183 Y C 2.562 178.398 175.900 -0.107 0.000 1.137 183 Y CA 1.922 60.039 58.100 0.029 0.000 1.163 183 Y CB -0.414 38.065 38.460 0.031 0.000 0.988 183 Y HN 0.204 nan 8.280 nan 0.000 0.518 184 K N -0.107 120.168 120.400 -0.209 0.000 2.057 184 K HA -0.194 4.126 4.320 0.000 0.000 0.207 184 K C 2.083 178.556 176.600 -0.212 0.000 1.049 184 K CA 1.639 57.747 56.287 -0.297 0.000 0.931 184 K CB -0.104 32.249 32.500 -0.246 0.000 0.714 184 K HN 0.197 nan 8.250 nan 0.000 0.440 185 E N 0.641 120.757 120.200 -0.140 0.000 2.031 185 E HA -0.169 4.182 4.350 0.000 0.000 0.193 185 E C 2.089 178.639 176.600 -0.084 0.000 0.994 185 E CA 1.049 57.389 56.400 -0.100 0.000 0.800 185 E CB -0.020 29.629 29.700 -0.085 0.000 0.752 185 E HN 0.258 nan 8.360 nan 0.000 0.447 186 R N 0.285 120.746 120.500 -0.066 0.000 2.127 186 R HA -0.069 4.271 4.340 0.000 0.000 0.238 186 R C 2.440 178.703 176.300 -0.061 0.000 1.134 186 R CA 0.582 56.657 56.100 -0.041 0.000 0.975 186 R CB -0.626 29.677 30.300 0.005 0.000 0.865 186 R HN 0.264 nan 8.270 nan 0.000 0.447 187 L N -0.421 120.698 121.223 -0.174 0.000 2.492 187 L HA 0.098 4.438 4.340 0.000 0.000 0.223 187 L C 1.195 177.986 176.870 -0.131 0.000 1.132 187 L CA 0.633 55.306 54.840 -0.278 0.000 0.850 187 L CB -0.188 41.456 42.059 -0.693 0.000 0.966 187 L HN 0.389 nan 8.230 nan 0.000 0.454 188 G N 0.600 109.348 108.800 -0.088 0.000 2.148 188 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 188 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 188 G C 0.290 175.173 174.900 -0.027 0.000 0.981 188 G CA -0.184 44.902 45.100 -0.024 0.000 0.670 188 G HN 0.238 nan 8.290 nan 0.000 0.528 189 L N 2.291 123.458 121.223 -0.094 0.000 2.499 189 L HA 0.279 4.619 4.340 0.000 0.000 0.273 189 L C -0.768 176.075 176.870 -0.045 0.000 1.195 189 L CA -1.439 53.360 54.840 -0.068 0.000 0.882 189 L CB 0.269 42.246 42.059 -0.136 0.000 1.133 189 L HN 0.089 nan 8.230 nan 0.000 0.483 190 P HA 0.197 nan 4.420 nan 0.000 0.274 190 P C -2.342 174.947 177.300 -0.018 0.000 1.246 190 P CA -1.696 61.397 63.100 -0.012 0.000 0.795 190 P CB 0.373 32.076 31.700 0.005 0.000 1.006 191 P HA -0.167 nan 4.420 nan 0.000 0.218 191 P C 1.363 178.660 177.300 -0.004 0.000 1.146 191 P CA 2.007 65.098 63.100 -0.015 0.000 0.813 191 P CB -0.176 31.517 31.700 -0.012 0.000 0.778 192 K N -0.121 120.280 120.400 0.002 0.000 2.365 192 K HA -0.024 4.296 4.320 0.000 0.000 0.199 192 K C 0.885 177.493 176.600 0.014 0.000 1.045 192 K CA 0.519 56.812 56.287 0.010 0.000 0.962 192 K CB -0.750 31.758 32.500 0.012 0.000 0.759 192 K HN 0.202 nan 8.250 nan 0.000 0.469 193 I N -0.224 120.353 120.570 0.011 0.000 2.566 193 I HA 0.362 4.532 4.170 0.000 0.000 0.303 193 I C -0.505 175.621 176.117 0.014 0.000 0.983 193 I CA -1.186 60.125 61.300 0.018 0.000 1.235 193 I CB 1.996 40.008 38.000 0.019 0.000 1.386 193 I HN -0.049 nan 8.210 nan 0.000 0.494 194 V N 4.496 124.430 119.914 0.034 0.000 2.789 194 V HA 0.731 4.851 4.120 0.000 0.000 0.311 194 V C -0.356 175.790 176.094 0.086 0.000 1.073 194 V CA -0.749 61.581 62.300 0.051 0.000 0.921 194 V CB 1.324 33.187 31.823 0.066 0.000 1.009 194 V HN 0.984 nan 8.190 nan 0.000 0.426 195 I N 1.229 121.874 120.570 0.124 0.000 2.493 195 I HA 1.001 5.171 4.170 0.000 0.000 0.298 195 I C 0.370 176.746 176.117 0.431 0.000 0.998 195 I CA -0.680 60.754 61.300 0.224 0.000 1.137 195 I CB 1.949 40.068 38.000 0.197 0.000 1.310 195 I HN 0.849 nan 8.210 nan 0.000 0.445 196 G N 3.416 112.441 108.800 0.376 0.000 2.417 196 G HA2 0.485 4.446 3.960 0.000 0.000 0.334 196 G HA3 0.485 4.446 3.960 0.000 0.000 0.334 196 G C -2.024 172.956 174.900 0.132 0.000 1.150 196 G CA -0.585 44.705 45.100 0.316 0.000 0.923 196 G HN 0.693 nan 8.290 nan 0.000 0.485 197 Y N 0.697 120.733 120.300 -0.440 0.000 2.331 197 Y HA 0.534 5.085 4.550 0.000 0.000 0.338 197 Y C 0.087 175.704 175.900 -0.471 0.000 0.992 197 Y CA -0.654 56.910 58.100 -0.893 0.000 1.121 197 Y CB 1.404 38.865 38.460 -1.665 0.000 1.184 197 Y HN 0.476 nan 8.280 nan 0.000 0.469 198 Q N 3.844 123.164 119.800 -0.801 0.000 2.333 198 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 198 Q C -0.645 174.864 176.000 -0.817 0.000 1.012 198 Q CA -1.158 54.294 55.803 -0.584 0.000 0.824 198 Q CB 1.881 30.382 28.738 -0.395 0.000 1.290 198 Q HN 0.786 nan 8.270 nan 0.000 0.449 199 S N 1.066 116.440 115.700 -0.544 0.000 2.576 199 S HA 0.087 4.557 4.470 0.000 0.000 0.276 199 S C 0.624 174.881 174.600 -0.572 0.000 1.339 199 S CA -0.413 57.473 58.200 -0.523 0.000 1.039 199 S CB 0.557 63.588 63.200 -0.282 0.000 0.902 199 S HN 0.618 nan 8.310 nan 0.000 0.516 200 H N 2.622 121.371 119.070 -0.535 0.000 2.387 200 H HA -0.044 4.513 4.556 0.001 0.000 0.299 200 H C 2.440 177.287 175.328 -0.801 0.000 1.090 200 H CA 1.711 57.305 56.048 -0.756 0.000 1.332 200 H CB -1.021 28.314 29.762 -0.712 0.000 1.386 200 H HN 0.847 nan 8.280 nan 0.000 0.516 201 A N 1.198 123.772 122.820 -0.410 0.000 1.940 201 A HA -0.195 4.126 4.320 0.000 0.000 0.219 201 A C 2.011 179.366 177.584 -0.382 0.000 1.176 201 A CA 2.061 53.876 52.037 -0.371 0.000 0.631 201 A CB -0.260 18.599 19.000 -0.236 0.000 0.814 201 A HN 0.286 nan 8.150 nan 0.000 0.446 202 D N -0.874 119.315 120.400 -0.352 0.000 2.123 202 D HA -0.050 4.590 4.640 0.000 0.000 0.200 202 D C 2.012 178.111 176.300 -0.335 0.000 0.976 202 D CA 1.716 55.537 54.000 -0.298 0.000 0.831 202 D CB -0.729 39.916 40.800 -0.258 0.000 0.974 202 D HN 0.386 nan 8.370 nan 0.000 0.469 203 T N 0.481 114.783 114.554 -0.420 0.000 2.833 203 T HA -0.095 4.256 4.350 0.000 0.000 0.269 203 T C 1.923 176.314 174.700 -0.514 0.000 1.054 203 T CA 1.303 63.168 62.100 -0.392 0.000 1.135 203 T CB -0.167 68.488 68.868 -0.355 0.000 0.869 203 T HN 0.182 nan 8.240 nan 0.000 0.466 204 A N 1.683 124.004 122.820 -0.831 0.000 1.840 204 A HA 0.063 4.384 4.320 0.000 0.000 0.214 204 A C 1.917 179.277 177.584 -0.373 0.000 1.198 204 A CA 1.428 52.957 52.037 -0.848 0.000 0.608 204 A CB -1.184 17.205 19.000 -1.019 0.000 0.839 204 A HN 0.588 nan 8.150 nan 0.000 0.443 213 N N 1.938 120.572 118.700 -0.110 0.000 2.479 213 N HA 0.337 5.078 4.740 0.000 0.000 0.285 213 N C 0.382 175.773 175.510 -0.199 0.000 1.075 213 N CA -0.710 52.266 53.050 -0.123 0.000 0.967 213 N CB 1.725 40.191 38.487 -0.037 0.000 1.137 213 N HN 0.543 nan 8.380 nan 0.000 0.472 214 R N 1.111 121.439 120.500 -0.287 0.000 2.161 214 R HA 0.206 4.546 4.340 0.000 0.000 0.213 214 R C -0.091 175.584 176.300 -1.042 0.000 1.055 214 R CA 0.825 56.541 56.100 -0.640 0.000 0.996 214 R CB -0.105 29.804 30.300 -0.653 0.000 0.901 214 R HN 0.491 nan 8.270 nan 0.000 0.456 215 F N -1.480 118.456 119.950 -0.023 0.000 2.711 215 F HA 0.436 4.963 4.527 0.000 0.000 0.313 215 F C -0.506 175.414 175.800 0.200 0.000 1.141 215 F CA -1.496 56.543 58.000 0.065 0.000 0.941 215 F CB 1.680 40.727 39.000 0.078 0.000 1.349 215 F HN -0.311 nan 8.300 nan 0.000 0.464 216 V N -0.507 119.713 119.914 0.511 0.000 2.888 216 V HA 0.957 5.078 4.120 0.000 0.000 0.309 216 V C -1.683 174.607 176.094 0.327 0.000 1.114 216 V CA -0.671 61.891 62.300 0.437 0.000 0.940 216 V CB 1.144 33.103 31.823 0.227 0.000 1.021 216 V HN 0.719 nan 8.190 nan 0.000 0.426 217 V N 0.000 120.031 119.914 0.195 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 217 V CB 0.000 31.613 31.823 -0.350 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556