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 3cer_1_A DATA FIRST_RESID 14 DATA SEQUENCE ESVTVAGIDC GTNSIRLKIA RVDADGXHEV VPRILRVIRL GQDVDKTHRF DATA SEQUENCE ADEALERAYV AAREFAGVIA EHPIDGLRFV ATSATRDAEN REEFEDEIER DATA SEQUENCE ILGVRPEVIP GTEEADLSFL GATSVVNRDD LPAPYLVVDL GGGSTELVIG DATA SEQUENCE GDGVSAPTTQ VQGAFSXNIG SVRXTERHLT NDPPTQTQID EAVADVDEHI DATA SEQUENCE DEAFRTVDAG KARTIIGVSG TVTTXTALAX GLKEYDHTVV DGHRLSFEDA DATA SEQUENCE YAVDDKFLRX TRAERREYKT IHPGRIDVVG GGAVVWSRVL ARVSEAAKAD DATA SEQUENCE HGEAIDSFVA SEHGLLDGIV LDYGRRLLAQ 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.603 176.600 0.005 0.000 1.382 14 E CA 0.000 56.400 56.400 0.001 0.000 0.976 14 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 15 S N 2.251 117.954 115.700 0.006 0.000 2.543 15 S HA 0.750 5.221 4.470 0.002 0.000 0.273 15 S C -0.738 173.866 174.600 0.008 0.000 1.152 15 S CA -0.308 57.900 58.200 0.013 0.000 0.910 15 S CB 0.907 64.126 63.200 0.032 0.000 1.105 15 S HN 1.176 nan 8.310 nan 0.000 0.465 16 V N 0.031 119.942 119.914 -0.005 0.000 2.630 16 V HA 0.864 4.985 4.120 0.002 0.000 0.305 16 V C -0.226 175.869 176.094 0.002 0.000 1.046 16 V CA -0.504 61.788 62.300 -0.014 0.000 0.934 16 V CB 1.424 33.209 31.823 -0.063 0.000 1.003 16 V HN 0.922 nan 8.190 nan 0.000 0.451 17 T N 4.052 118.617 114.554 0.018 0.000 2.756 17 T HA 0.634 4.985 4.350 0.002 0.000 0.290 17 T C -0.139 174.576 174.700 0.025 0.000 0.985 17 T CA -0.266 61.845 62.100 0.019 0.000 0.955 17 T CB 0.937 69.829 68.868 0.041 0.000 0.930 17 T HN 1.205 nan 8.240 nan 0.000 0.451 18 V N 0.793 120.727 119.914 0.034 0.000 2.919 18 V HA 1.035 5.156 4.120 0.002 0.000 0.316 18 V C -0.274 175.863 176.094 0.071 0.000 1.077 18 V CA -1.437 60.932 62.300 0.114 0.000 0.977 18 V CB 1.563 33.527 31.823 0.235 0.000 1.039 18 V HN 0.924 nan 8.190 nan 0.000 0.441 19 A N 1.593 124.466 122.820 0.088 0.000 2.342 19 A HA 0.982 5.303 4.320 0.002 0.000 0.323 19 A C 0.102 177.670 177.584 -0.027 0.000 1.125 19 A CA -0.103 51.933 52.037 -0.001 0.000 0.785 19 A CB 1.321 20.317 19.000 -0.007 0.000 1.221 19 A HN 1.938 nan 8.150 nan 0.000 0.463 20 G N 0.560 109.310 108.800 -0.084 0.000 2.591 20 G HA2 0.614 4.575 3.960 0.002 0.000 0.306 20 G HA3 0.614 4.575 3.960 0.002 0.000 0.306 20 G C -1.153 173.637 174.900 -0.184 0.000 1.334 20 G CA -0.435 44.592 45.100 -0.123 0.000 0.981 20 G HN 0.657 nan 8.290 nan 0.000 0.491 21 I N 1.398 121.828 120.570 -0.233 0.000 2.466 21 I HA 0.277 4.448 4.170 0.002 0.000 0.289 21 I C -1.433 174.421 176.117 -0.438 0.000 1.026 21 I CA -0.766 60.318 61.300 -0.361 0.000 1.078 21 I CB 2.576 40.285 38.000 -0.485 0.000 1.249 21 I HN 0.438 nan 8.210 nan 0.000 0.429 22 D N 5.974 126.181 120.400 -0.321 0.000 2.441 22 D HA 0.214 4.855 4.640 0.002 0.000 0.231 22 D C -1.137 175.031 176.300 -0.220 0.000 1.073 22 D CA -0.203 53.652 54.000 -0.241 0.000 0.850 22 D CB 1.420 42.133 40.800 -0.146 0.000 1.062 22 D HN 0.463 nan 8.370 nan 0.000 0.524 23 C N 4.940 124.100 119.300 -0.233 0.000 2.203 23 C HA 0.880 5.341 4.460 0.002 0.000 0.325 23 C C 0.948 175.931 174.990 -0.012 0.000 1.156 23 C CA -0.157 58.809 59.018 -0.086 0.000 1.597 23 C CB -1.020 26.757 27.740 0.061 0.000 2.148 23 C HN 0.702 nan 8.230 nan 0.000 0.472 24 G N 3.642 112.422 108.800 -0.033 0.000 2.695 24 G HA2 0.366 4.326 3.960 0.002 0.000 0.213 24 G HA3 0.366 4.326 3.960 0.002 0.000 0.213 24 G C 0.850 175.736 174.900 -0.023 0.000 1.406 24 G CA 0.303 45.386 45.100 -0.028 0.000 1.049 24 G HN 0.522 nan 8.290 nan 0.000 0.573 25 T N -0.664 113.871 114.554 -0.031 0.000 3.031 25 T HA 0.012 4.363 4.350 0.002 0.000 0.254 25 T C 1.882 176.554 174.700 -0.046 0.000 1.060 25 T CA 0.827 62.913 62.100 -0.024 0.000 1.135 25 T CB -0.049 68.804 68.868 -0.025 0.000 0.896 25 T HN 0.466 nan 8.240 nan 0.000 0.472 26 N N 0.489 119.150 118.700 -0.065 0.000 2.414 26 N HA 0.050 4.790 4.740 0.002 0.000 0.177 26 N C 0.056 175.505 175.510 -0.102 0.000 1.062 26 N CA 0.159 53.160 53.050 -0.082 0.000 0.890 26 N CB 0.612 39.044 38.487 -0.093 0.000 1.070 26 N HN 0.357 nan 8.380 nan 0.000 0.454 27 S N -0.514 115.126 115.700 -0.099 0.000 2.671 27 S HA 0.523 4.994 4.470 0.002 0.000 0.277 27 S C -1.027 173.534 174.600 -0.065 0.000 1.165 27 S CA -0.868 57.271 58.200 -0.101 0.000 0.822 27 S CB 2.250 65.365 63.200 -0.142 0.000 1.150 27 S HN 0.129 nan 8.310 nan 0.000 0.479 28 I N 0.431 120.984 120.570 -0.029 0.000 2.582 28 I HA 0.662 4.833 4.170 0.002 0.000 0.292 28 I C -1.409 174.790 176.117 0.136 0.000 1.066 28 I CA -0.848 60.472 61.300 0.033 0.000 1.053 28 I CB 1.648 39.683 38.000 0.058 0.000 1.241 28 I HN 0.814 nan 8.210 nan 0.000 0.421 29 R N 6.314 126.860 120.500 0.076 0.000 2.750 29 R HA 0.687 5.028 4.340 0.002 0.000 0.281 29 R C -1.673 174.503 176.300 -0.207 0.000 0.972 29 R CA -0.917 55.182 56.100 -0.003 0.000 0.912 29 R CB 2.381 32.629 30.300 -0.087 0.000 1.187 29 R HN 0.455 nan 8.270 nan 0.000 0.464 30 L N 1.108 122.025 121.223 -0.511 0.000 2.362 30 L HA 0.616 4.957 4.340 0.002 0.000 0.271 30 L C -1.214 175.413 176.870 -0.404 0.000 1.002 30 L CA -0.273 54.144 54.840 -0.705 0.000 0.818 30 L CB 1.690 42.851 42.059 -1.496 0.000 1.298 30 L HN 0.660 nan 8.230 nan 0.000 0.420 31 K N 4.953 125.179 120.400 -0.290 0.000 2.543 31 K HA 0.621 4.942 4.320 0.002 0.000 0.255 31 K C -2.024 174.487 176.600 -0.149 0.000 0.934 31 K CA -0.513 55.659 56.287 -0.191 0.000 0.810 31 K CB 1.584 34.000 32.500 -0.141 0.000 1.315 31 K HN 0.719 nan 8.250 nan 0.000 0.433 32 I N 2.728 123.219 120.570 -0.131 0.000 2.498 32 I HA 0.677 4.848 4.170 0.002 0.000 0.290 32 I C -0.678 175.378 176.117 -0.102 0.000 1.032 32 I CA -0.739 60.491 61.300 -0.117 0.000 1.073 32 I CB 2.062 39.968 38.000 -0.156 0.000 1.251 32 I HN 0.792 nan 8.210 nan 0.000 0.426 33 A N 5.470 128.247 122.820 -0.073 0.000 2.602 33 A HA 0.766 5.087 4.320 0.002 0.000 0.290 33 A C -1.174 176.399 177.584 -0.018 0.000 1.114 33 A CA -0.823 51.187 52.037 -0.046 0.000 0.683 33 A CB 1.702 20.682 19.000 -0.032 0.000 1.281 33 A HN 0.684 nan 8.150 nan 0.000 0.416 34 R N -0.122 120.395 120.500 0.029 0.000 2.349 34 R HA 0.610 4.951 4.340 0.002 0.000 0.299 34 R C -1.288 175.059 176.300 0.078 0.000 1.027 34 R CA -0.388 55.754 56.100 0.070 0.000 0.958 34 R CB 1.590 31.965 30.300 0.125 0.000 1.047 34 R HN 0.416 nan 8.270 nan 0.000 0.468 35 V N 3.152 123.097 119.914 0.052 0.000 2.577 35 V HA 0.302 4.423 4.120 0.002 0.000 0.303 35 V C -0.707 175.409 176.094 0.037 0.000 1.042 35 V CA -0.751 61.563 62.300 0.023 0.000 0.872 35 V CB 1.691 33.506 31.823 -0.013 0.000 0.998 35 V HN 0.945 nan 8.190 nan 0.000 0.423 36 D N 3.541 123.972 120.400 0.051 0.000 2.867 36 D HA 0.623 5.264 4.640 0.002 0.000 0.308 36 D C 1.032 177.349 176.300 0.029 0.000 1.202 36 D CA 0.014 54.042 54.000 0.047 0.000 1.035 36 D CB 1.242 42.089 40.800 0.079 0.000 1.427 36 D HN 0.470 nan 8.370 nan 0.000 0.570 37 A N -0.841 121.997 122.820 0.029 0.000 2.024 37 A HA -0.083 4.238 4.320 0.002 0.000 0.220 37 A C 0.689 178.284 177.584 0.019 0.000 1.164 37 A CA 1.345 53.393 52.037 0.018 0.000 0.643 37 A CB -0.721 18.289 19.000 0.017 0.000 0.806 37 A HN 0.500 nan 8.150 nan 0.000 0.451 38 D N 0.312 120.740 120.400 0.048 0.000 3.134 38 D HA 0.414 5.055 4.640 0.002 0.000 0.248 38 D C 0.991 177.269 176.300 -0.037 0.000 1.273 38 D CA 1.118 55.144 54.000 0.042 0.000 0.904 38 D CB -0.534 40.332 40.800 0.110 0.000 1.089 38 D HN 0.576 nan 8.370 nan 0.000 0.478 42 E N 1.634 121.868 120.200 0.056 0.000 2.529 42 E HA 0.099 4.450 4.350 0.002 0.000 0.259 42 E C 0.254 176.864 176.600 0.016 0.000 0.966 42 E CA 0.173 56.585 56.400 0.019 0.000 0.937 42 E CB 0.981 30.691 29.700 0.017 0.000 0.923 42 E HN 0.328 nan 8.360 nan 0.000 0.468 43 V N 3.810 123.707 119.914 -0.028 0.000 3.090 43 V HA 0.041 4.162 4.120 0.002 0.000 0.237 43 V C -0.266 175.795 176.094 -0.055 0.000 1.209 43 V CA 0.129 62.398 62.300 -0.053 0.000 1.209 43 V CB 1.345 33.075 31.823 -0.155 0.000 0.971 43 V HN 0.422 nan 8.190 nan 0.000 0.477 44 V N 3.666 123.535 119.914 -0.074 0.000 2.398 44 V HA 0.392 4.513 4.120 0.002 0.000 0.282 44 V C -2.658 173.388 176.094 -0.080 0.000 1.014 44 V CA -1.656 60.599 62.300 -0.074 0.000 0.838 44 V CB 1.447 33.208 31.823 -0.104 0.000 1.018 44 V HN 0.262 nan 8.190 nan 0.000 0.432 45 P HA 0.066 nan 4.420 nan 0.000 0.268 45 P C 0.168 177.398 177.300 -0.117 0.000 1.205 45 P CA -0.375 62.672 63.100 -0.088 0.000 0.771 45 P CB 0.750 32.402 31.700 -0.080 0.000 0.858 46 R N 3.308 123.724 120.500 -0.140 0.000 2.839 46 R HA -0.113 4.228 4.340 0.002 0.000 0.261 46 R C -0.551 175.675 176.300 -0.124 0.000 0.824 46 R CA 0.856 56.866 56.100 -0.150 0.000 1.091 46 R CB -0.594 29.613 30.300 -0.154 0.000 0.908 46 R HN 0.475 nan 8.270 nan 0.000 0.408 47 I N 6.369 126.854 120.570 -0.141 0.000 2.330 47 I HA 0.143 4.314 4.170 0.002 0.000 0.289 47 I C -0.091 176.033 176.117 0.011 0.000 1.001 47 I CA -0.878 60.385 61.300 -0.061 0.000 1.193 47 I CB 1.384 39.336 38.000 -0.080 0.000 1.345 47 I HN 0.416 nan 8.210 nan 0.000 0.461 48 L N 8.025 129.273 121.223 0.040 0.000 2.289 48 L HA 0.547 4.888 4.340 0.002 0.000 0.285 48 L C -0.613 176.300 176.870 0.071 0.000 1.049 48 L CA -0.007 54.852 54.840 0.032 0.000 0.804 48 L CB 0.493 42.521 42.059 -0.052 0.000 1.195 48 L HN 0.448 nan 8.230 nan 0.000 0.428 49 R N 4.726 125.259 120.500 0.055 0.000 2.473 49 R HA 0.383 4.724 4.340 0.002 0.000 0.303 49 R C -1.421 174.832 176.300 -0.080 0.000 1.002 49 R CA -0.681 55.424 56.100 0.008 0.000 0.884 49 R CB 1.673 31.963 30.300 -0.017 0.000 1.173 49 R HN 0.445 nan 8.270 nan 0.000 0.464 50 V N 5.815 125.644 119.914 -0.142 0.000 2.276 50 V HA 0.109 4.230 4.120 0.002 0.000 0.249 50 V C 1.819 177.856 176.094 -0.095 0.000 1.160 50 V CA -0.034 62.157 62.300 -0.181 0.000 1.042 50 V CB -0.293 31.333 31.823 -0.328 0.000 1.224 50 V HN 0.684 nan 8.190 nan 0.000 0.496 51 I N 0.673 121.185 120.570 -0.096 0.000 3.728 51 I HA 0.263 4.434 4.170 0.002 0.000 0.307 51 I C 1.100 177.159 176.117 -0.098 0.000 1.276 51 I CA -0.290 60.952 61.300 -0.096 0.000 1.285 51 I CB -0.330 37.597 38.000 -0.122 0.000 1.038 51 I HN 0.500 nan 8.210 nan 0.000 0.445 52 R N 0.764 121.210 120.500 -0.089 0.000 3.251 52 R HA -0.192 4.149 4.340 0.002 0.000 0.249 52 R C 0.987 177.237 176.300 -0.083 0.000 0.949 52 R CA 0.501 56.557 56.100 -0.073 0.000 0.645 52 R CB -1.906 28.362 30.300 -0.054 0.000 1.065 52 R HN 0.463 nan 8.270 nan 0.000 0.452 53 L N -0.467 120.686 121.223 -0.115 0.000 2.275 53 L HA 0.022 4.363 4.340 0.002 0.000 0.215 53 L C 1.968 178.835 176.870 -0.005 0.000 1.119 53 L CA 2.420 57.155 54.840 -0.175 0.000 0.790 53 L CB -0.127 41.737 42.059 -0.325 0.000 0.919 53 L HN 0.427 nan 8.230 nan 0.000 0.443 54 G N -1.074 107.740 108.800 0.024 0.000 3.141 54 G HA2 -0.057 3.904 3.960 0.002 0.000 0.218 54 G HA3 -0.057 3.904 3.960 0.002 0.000 0.218 54 G C 0.547 175.464 174.900 0.029 0.000 1.170 54 G CA -0.282 44.858 45.100 0.067 0.000 0.769 54 G HN 0.453 nan 8.290 nan 0.000 0.546 55 Q N 1.259 121.066 119.800 0.012 0.000 2.262 55 Q HA -0.017 4.324 4.340 0.002 0.000 0.298 55 Q C 0.054 176.057 176.000 0.004 0.000 1.083 55 Q CA 0.431 56.233 55.803 -0.002 0.000 0.962 55 Q CB 0.113 28.844 28.738 -0.012 0.000 1.104 55 Q HN 0.404 nan 8.270 nan 0.000 0.376 56 D N 1.822 122.217 120.400 -0.008 0.000 3.059 56 D HA -0.210 4.431 4.640 0.002 0.000 0.213 56 D C 0.714 177.006 176.300 -0.013 0.000 1.144 56 D CA 0.965 54.956 54.000 -0.014 0.000 0.975 56 D CB -1.346 39.445 40.800 -0.015 0.000 1.125 56 D HN 0.439 nan 8.370 nan 0.000 0.412 57 V N 0.469 120.379 119.914 -0.007 0.000 2.427 57 V HA -0.239 3.881 4.120 0.002 0.000 0.248 57 V C 2.335 178.448 176.094 0.031 0.000 1.051 57 V CA 2.340 64.629 62.300 -0.019 0.000 1.048 57 V CB -0.351 31.433 31.823 -0.065 0.000 0.666 57 V HN 0.216 nan 8.190 nan 0.000 0.456 58 D N 0.104 120.515 120.400 0.018 0.000 2.149 58 D HA -0.235 4.406 4.640 0.002 0.000 0.198 58 D C 2.097 178.426 176.300 0.047 0.000 0.990 58 D CA 1.605 55.632 54.000 0.044 0.000 0.839 58 D CB 0.027 40.824 40.800 -0.005 0.000 0.948 58 D HN 0.329 nan 8.370 nan 0.000 0.460 59 K N -1.023 119.361 120.400 -0.027 0.000 2.078 59 K HA 0.086 4.407 4.320 0.002 0.000 0.203 59 K C 1.932 178.416 176.600 -0.192 0.000 1.043 59 K CA 1.460 57.684 56.287 -0.105 0.000 0.960 59 K CB -0.330 32.119 32.500 -0.084 0.000 0.761 59 K HN 0.020 nan 8.250 nan 0.000 0.448 60 T N -0.115 114.376 114.554 -0.105 0.000 3.023 60 T HA 0.006 4.357 4.350 0.002 0.000 0.266 60 T C -0.236 174.444 174.700 -0.033 0.000 1.093 60 T CA 0.779 62.819 62.100 -0.100 0.000 1.129 60 T CB -0.398 68.442 68.868 -0.047 0.000 0.899 60 T HN 0.472 nan 8.240 nan 0.000 0.491 61 H N 1.267 120.278 119.070 -0.098 0.000 2.899 61 H HA -0.157 4.399 4.556 0.000 0.000 0.282 61 H C 0.332 175.555 175.328 -0.175 0.000 1.198 61 H CA 0.448 56.419 56.048 -0.128 0.000 1.140 61 H CB -0.991 28.716 29.762 -0.091 0.000 1.317 61 H HN 0.524 nan 8.280 nan 0.000 0.375 62 R N -0.920 119.527 120.500 -0.088 0.000 2.664 62 R HA 0.375 4.715 4.340 0.002 0.000 0.266 62 R C -1.442 174.770 176.300 -0.148 0.000 1.046 62 R CA -0.956 55.039 56.100 -0.175 0.000 0.885 62 R CB 0.815 31.083 30.300 -0.054 0.000 1.254 62 R HN -0.094 nan 8.270 nan 0.000 0.465 63 F N 1.390 121.308 119.950 -0.054 0.000 2.471 63 F HA 0.466 4.995 4.527 0.003 0.000 0.353 63 F C 1.111 176.871 175.800 -0.066 0.000 1.113 63 F CA 0.208 58.150 58.000 -0.097 0.000 1.262 63 F CB 1.052 39.957 39.000 -0.159 0.000 1.146 63 F HN 0.751 nan 8.300 nan 0.000 0.578 64 A N 2.542 125.446 122.820 0.140 0.000 2.316 64 A HA 0.251 4.572 4.320 0.002 0.000 0.284 64 A C 1.128 178.727 177.584 0.026 0.000 1.115 64 A CA -0.648 51.422 52.037 0.056 0.000 0.812 64 A CB 0.235 19.249 19.000 0.023 0.000 1.064 64 A HN 0.795 nan 8.150 nan 0.000 0.489 65 D N 1.184 121.598 120.400 0.022 0.000 2.133 65 D HA -0.171 4.470 4.640 0.002 0.000 0.195 65 D C 1.287 177.570 176.300 -0.029 0.000 0.997 65 D CA 2.056 56.063 54.000 0.012 0.000 0.840 65 D CB 0.008 40.824 40.800 0.026 0.000 0.947 65 D HN 0.734 nan 8.370 nan 0.000 0.452 66 E N 0.705 120.885 120.200 -0.033 0.000 2.208 66 E HA 0.017 4.368 4.350 0.002 0.000 0.193 66 E C 1.956 178.496 176.600 -0.099 0.000 0.988 66 E CA 0.744 57.114 56.400 -0.051 0.000 0.828 66 E CB -0.185 29.495 29.700 -0.033 0.000 0.763 66 E HN 0.253 nan 8.360 nan 0.000 0.478 67 A N 0.732 123.483 122.820 -0.115 0.000 1.854 67 A HA -0.110 4.210 4.320 0.002 0.000 0.214 67 A C 1.921 179.307 177.584 -0.330 0.000 1.192 67 A CA 0.803 52.732 52.037 -0.181 0.000 0.611 67 A CB -0.593 18.327 19.000 -0.135 0.000 0.832 67 A HN 0.157 nan 8.150 nan 0.000 0.442 68 L N 0.100 121.099 121.223 -0.373 0.000 1.997 68 L HA -0.228 4.113 4.340 0.002 0.000 0.216 68 L C 2.485 178.853 176.870 -0.836 0.000 1.074 68 L CA 2.529 56.993 54.840 -0.628 0.000 0.763 68 L CB -1.292 40.569 42.059 -0.329 0.000 0.890 68 L HN 0.557 nan 8.230 nan 0.000 0.434 69 E N -0.352 119.615 120.200 -0.388 0.000 2.118 69 E HA -0.201 4.150 4.350 0.002 0.000 0.195 69 E C 2.371 178.870 176.600 -0.169 0.000 0.992 69 E CA 1.303 57.596 56.400 -0.178 0.000 0.804 69 E CB -0.070 29.613 29.700 -0.027 0.000 0.741 69 E HN 0.327 nan 8.360 nan 0.000 0.458 70 R N -0.479 119.909 120.500 -0.187 0.000 2.115 70 R HA -0.016 4.325 4.340 0.002 0.000 0.230 70 R C 2.279 178.478 176.300 -0.170 0.000 1.111 70 R CA 1.038 57.053 56.100 -0.141 0.000 0.976 70 R CB -0.291 29.933 30.300 -0.127 0.000 0.870 70 R HN 0.212 nan 8.270 nan 0.000 0.445 71 A N 0.364 123.025 122.820 -0.265 0.000 1.930 71 A HA -0.148 4.173 4.320 0.002 0.000 0.217 71 A C 1.593 179.136 177.584 -0.068 0.000 1.175 71 A CA 1.043 52.964 52.037 -0.193 0.000 0.627 71 A CB -0.477 18.388 19.000 -0.224 0.000 0.815 71 A HN 0.250 nan 8.150 nan 0.000 0.443 72 Y N -0.274 120.012 120.300 -0.023 0.000 2.293 72 Y HA -0.074 4.480 4.550 0.007 0.000 0.291 72 Y C 2.547 178.401 175.900 -0.075 0.000 1.137 72 Y CA 0.376 58.447 58.100 -0.048 0.000 1.202 72 Y CB -1.133 37.304 38.460 -0.039 0.000 0.990 72 Y HN 0.087 nan 8.280 nan 0.000 0.537 73 V N -0.061 119.883 119.914 0.049 0.000 2.295 73 V HA -0.304 3.817 4.120 0.002 0.000 0.246 73 V C 2.568 178.604 176.094 -0.097 0.000 1.049 73 V CA 1.774 64.066 62.300 -0.014 0.000 1.024 73 V CB -1.323 30.480 31.823 -0.032 0.000 0.648 73 V HN 0.420 nan 8.190 nan 0.000 0.447 74 A N -0.087 122.624 122.820 -0.182 0.000 1.902 74 A HA -0.129 4.192 4.320 0.002 0.000 0.217 74 A C 2.440 179.685 177.584 -0.565 0.000 1.181 74 A CA 2.148 53.927 52.037 -0.430 0.000 0.623 74 A CB -0.865 17.851 19.000 -0.474 0.000 0.818 74 A HN 0.573 nan 8.150 nan 0.000 0.443 75 A N -0.062 122.611 122.820 -0.245 0.000 1.873 75 A HA -0.229 4.092 4.320 0.002 0.000 0.218 75 A C 2.244 179.822 177.584 -0.009 0.000 1.193 75 A CA 1.760 53.761 52.037 -0.060 0.000 0.629 75 A CB -0.577 18.468 19.000 0.075 0.000 0.826 75 A HN 0.549 nan 8.150 nan 0.000 0.447 76 R N -0.736 119.756 120.500 -0.012 0.000 2.127 76 R HA -0.173 4.167 4.340 0.002 0.000 0.238 76 R C 2.313 178.634 176.300 0.034 0.000 1.134 76 R CA 1.530 57.638 56.100 0.012 0.000 0.975 76 R CB -0.285 30.018 30.300 0.005 0.000 0.865 76 R HN 0.850 nan 8.270 nan 0.000 0.447 77 E N 0.164 120.362 120.200 -0.003 0.000 2.072 77 E HA -0.167 4.184 4.350 0.002 0.000 0.191 77 E C 1.449 178.190 176.600 0.235 0.000 0.985 77 E CA 0.891 57.331 56.400 0.067 0.000 0.801 77 E CB 0.032 29.744 29.700 0.020 0.000 0.750 77 E HN 0.147 nan 8.360 nan 0.000 0.452 78 F N 1.177 121.155 119.950 0.047 0.000 2.134 78 F HA -0.019 4.513 4.527 0.008 0.000 0.299 78 F C 2.532 178.359 175.800 0.045 0.000 1.097 78 F CA 0.899 58.927 58.000 0.046 0.000 1.264 78 F CB -1.384 37.655 39.000 0.065 0.000 1.001 78 F HN 0.141 nan 8.300 nan 0.000 0.479 79 A N 0.317 123.284 122.820 0.244 0.000 1.940 79 A HA -0.108 4.213 4.320 0.002 0.000 0.219 79 A C 2.628 180.278 177.584 0.110 0.000 1.176 79 A CA 1.891 54.013 52.037 0.141 0.000 0.631 79 A CB -1.494 17.558 19.000 0.087 0.000 0.814 79 A HN 0.394 nan 8.150 nan 0.000 0.446 80 G N -0.811 108.056 108.800 0.113 0.000 2.408 80 G HA2 -0.050 3.911 3.960 0.002 0.000 0.217 80 G HA3 -0.050 3.911 3.960 0.002 0.000 0.217 80 G C 1.469 176.423 174.900 0.090 0.000 1.150 80 G CA 1.164 46.316 45.100 0.087 0.000 0.776 80 G HN 0.329 nan 8.290 nan 0.000 0.542 81 V N 1.083 121.065 119.914 0.113 0.000 2.427 81 V HA -0.078 4.043 4.120 0.002 0.000 0.248 81 V C 2.738 178.869 176.094 0.062 0.000 1.051 81 V CA 1.194 63.543 62.300 0.082 0.000 1.048 81 V CB -0.318 31.549 31.823 0.072 0.000 0.666 81 V HN 0.370 nan 8.190 nan 0.000 0.456 82 I N 0.801 121.410 120.570 0.065 0.000 2.315 82 I HA -0.185 3.985 4.170 0.002 0.000 0.248 82 I C 2.434 178.597 176.117 0.077 0.000 1.117 82 I CA 1.427 62.760 61.300 0.055 0.000 1.404 82 I CB -0.472 37.564 38.000 0.059 0.000 1.071 82 I HN 0.284 nan 8.210 nan 0.000 0.419 83 A N 0.219 123.083 122.820 0.073 0.000 2.248 83 A HA -0.104 4.217 4.320 0.002 0.000 0.210 83 A C 1.613 179.237 177.584 0.067 0.000 1.174 83 A CA 0.872 52.948 52.037 0.065 0.000 0.750 83 A CB -0.632 18.399 19.000 0.052 0.000 0.780 83 A HN 0.498 nan 8.150 nan 0.000 0.478 84 E N -0.629 119.621 120.200 0.083 0.000 2.465 84 E HA 0.091 4.442 4.350 0.002 0.000 0.195 84 E C -0.370 176.311 176.600 0.136 0.000 1.028 84 E CA -0.087 56.363 56.400 0.084 0.000 0.899 84 E CB 0.244 29.989 29.700 0.076 0.000 1.032 84 E HN 0.578 nan 8.360 nan 0.000 0.468 85 H N 0.452 119.532 119.070 0.017 0.000 3.159 85 H HA 0.110 4.667 4.556 0.002 0.000 0.313 85 H C -2.917 172.422 175.328 0.017 0.000 1.071 85 H CA -1.706 54.351 56.048 0.014 0.000 1.451 85 H CB 1.325 31.095 29.762 0.012 0.000 2.075 85 H HN -0.121 nan 8.280 nan 0.000 0.443 86 P HA 0.198 nan 4.420 nan 0.000 0.267 86 P C -0.136 177.329 177.300 0.276 0.000 1.200 86 P CA -0.023 63.179 63.100 0.170 0.000 0.772 86 P CB 1.304 33.032 31.700 0.047 0.000 0.855 87 I N -2.028 118.632 120.570 0.150 0.000 2.865 87 I HA 0.395 4.566 4.170 0.002 0.000 0.302 87 I C 0.101 176.272 176.117 0.089 0.000 1.140 87 I CA -0.898 60.471 61.300 0.115 0.000 1.021 87 I CB 2.544 40.597 38.000 0.089 0.000 1.233 87 I HN 0.066 nan 8.210 nan 0.000 0.427 88 D N 2.960 123.406 120.400 0.075 0.000 2.348 88 D HA 0.265 4.906 4.640 0.002 0.000 0.211 88 D C 0.618 176.971 176.300 0.087 0.000 0.998 88 D CA 0.676 54.708 54.000 0.053 0.000 0.873 88 D CB 1.106 41.910 40.800 0.008 0.000 0.925 88 D HN 0.870 nan 8.370 nan 0.000 0.524 89 G N 0.664 109.565 108.800 0.167 0.000 2.411 89 G HA2 0.396 4.357 3.960 0.002 0.000 0.295 89 G HA3 0.396 4.357 3.960 0.002 0.000 0.295 89 G C -2.403 172.708 174.900 0.352 0.000 1.542 89 G CA -0.763 44.537 45.100 0.334 0.000 0.814 89 G HN 0.045 nan 8.290 nan 0.000 0.557 90 L N 0.158 121.488 121.223 0.179 0.000 2.436 90 L HA 0.899 5.240 4.340 0.002 0.000 0.268 90 L C -0.447 176.266 176.870 -0.261 0.000 0.974 90 L CA -0.835 53.994 54.840 -0.019 0.000 0.826 90 L CB 2.104 44.186 42.059 0.039 0.000 1.291 90 L HN 0.682 nan 8.230 nan 0.000 0.406 91 R N 4.380 124.654 120.500 -0.377 0.000 2.439 91 R HA 0.444 4.784 4.340 0.002 0.000 0.310 91 R C -1.949 174.289 176.300 -0.103 0.000 0.955 91 R CA -0.569 55.311 56.100 -0.367 0.000 0.853 91 R CB 1.159 31.088 30.300 -0.619 0.000 1.171 91 R HN 0.719 nan 8.270 nan 0.000 0.449 92 F N 5.596 125.469 119.950 -0.129 0.000 2.361 92 F HA 0.356 4.882 4.527 -0.002 0.000 0.364 92 F C -0.874 174.908 175.800 -0.029 0.000 1.117 92 F CA -0.613 57.355 58.000 -0.052 0.000 1.071 92 F CB 1.109 40.091 39.000 -0.031 0.000 1.188 92 F HN 0.118 nan 8.300 nan 0.000 0.464 93 V N 5.795 125.663 119.914 -0.077 0.000 2.427 93 V HA 0.739 4.860 4.120 0.002 0.000 0.286 93 V C -0.040 176.083 176.094 0.048 0.000 1.034 93 V CA -0.653 61.657 62.300 0.018 0.000 0.893 93 V CB 1.248 33.043 31.823 -0.046 0.000 0.982 93 V HN 0.866 nan 8.190 nan 0.000 0.452 94 A N 3.524 126.454 122.820 0.183 0.000 2.342 94 A HA 0.851 5.172 4.320 0.002 0.000 0.323 94 A C 0.328 177.988 177.584 0.126 0.000 1.125 94 A CA -0.002 52.172 52.037 0.227 0.000 0.785 94 A CB 1.527 20.762 19.000 0.391 0.000 1.221 94 A HN 0.907 nan 8.150 nan 0.000 0.463 95 T N -1.131 113.476 114.554 0.088 0.000 2.624 95 T HA 0.315 4.666 4.350 0.002 0.000 0.223 95 T C 1.670 176.390 174.700 0.033 0.000 0.992 95 T CA 0.811 62.937 62.100 0.043 0.000 1.111 95 T CB -0.426 68.448 68.868 0.009 0.000 2.611 95 T HN 0.614 nan 8.240 nan 0.000 0.489 96 S N 0.913 116.615 115.700 0.002 0.000 2.369 96 S HA -0.200 4.271 4.470 0.002 0.000 0.225 96 S C 2.377 176.965 174.600 -0.020 0.000 1.043 96 S CA 2.254 60.442 58.200 -0.019 0.000 1.074 96 S CB -1.399 61.783 63.200 -0.031 0.000 0.962 96 S HN 0.852 nan 8.310 nan 0.000 0.433 97 A N 0.117 122.944 122.820 0.011 0.000 1.917 97 A HA -0.136 4.185 4.320 0.002 0.000 0.219 97 A C 2.369 179.943 177.584 -0.016 0.000 1.182 97 A CA 2.529 54.584 52.037 0.030 0.000 0.633 97 A CB -1.529 17.555 19.000 0.140 0.000 0.819 97 A HN 0.639 nan 8.150 nan 0.000 0.448 98 T N -0.685 113.944 114.554 0.125 0.000 2.904 98 T HA -0.056 4.295 4.350 0.002 0.000 0.267 98 T C 1.969 176.664 174.700 -0.009 0.000 1.059 98 T CA 1.113 63.310 62.100 0.161 0.000 1.137 98 T CB -0.180 68.884 68.868 0.326 0.000 0.879 98 T HN 0.497 nan 8.240 nan 0.000 0.467 99 R N 1.192 121.680 120.500 -0.020 0.000 2.092 99 R HA -0.039 4.302 4.340 0.002 0.000 0.231 99 R C 1.903 178.129 176.300 -0.123 0.000 1.119 99 R CA 1.255 57.325 56.100 -0.051 0.000 0.970 99 R CB -0.184 30.088 30.300 -0.045 0.000 0.864 99 R HN 0.422 nan 8.270 nan 0.000 0.440 100 D N 0.555 120.851 120.400 -0.174 0.000 2.249 100 D HA 0.017 4.658 4.640 0.002 0.000 0.205 100 D C 0.179 176.289 176.300 -0.317 0.000 0.962 100 D CA 0.324 54.175 54.000 -0.248 0.000 0.860 100 D CB 0.225 40.896 40.800 -0.216 0.000 0.955 100 D HN 0.111 nan 8.370 nan 0.000 0.505 101 A N 1.446 124.000 122.820 -0.443 0.000 2.438 101 A HA 0.046 4.367 4.320 0.002 0.000 0.280 101 A C 0.956 178.343 177.584 -0.329 0.000 1.160 101 A CA -0.070 51.604 52.037 -0.605 0.000 0.821 101 A CB 0.094 18.149 19.000 -1.574 0.000 1.101 101 A HN 0.027 nan 8.150 nan 0.000 0.515 102 E N 1.699 121.779 120.200 -0.200 0.000 2.409 102 E HA -0.147 4.204 4.350 0.002 0.000 0.198 102 E C 0.428 177.001 176.600 -0.046 0.000 1.024 102 E CA 0.962 57.306 56.400 -0.093 0.000 0.861 102 E CB 0.047 29.720 29.700 -0.044 0.000 0.788 102 E HN 0.861 nan 8.360 nan 0.000 0.521 103 N N 0.377 119.044 118.700 -0.054 0.000 2.458 103 N HA 0.002 4.743 4.740 0.002 0.000 0.274 103 N C 0.826 176.438 175.510 0.170 0.000 1.242 103 N CA -0.190 52.896 53.050 0.059 0.000 0.904 103 N CB -0.061 38.481 38.487 0.091 0.000 1.206 103 N HN 0.166 nan 8.380 nan 0.000 0.510 104 R N -0.003 120.573 120.500 0.127 0.000 2.092 104 R HA 0.043 4.384 4.340 0.002 0.000 0.231 104 R C 0.659 177.148 176.300 0.315 0.000 1.119 104 R CA 0.716 56.999 56.100 0.306 0.000 0.970 104 R CB -0.263 30.148 30.300 0.185 0.000 0.864 104 R HN -0.003 nan 8.270 nan 0.000 0.440 105 E N 1.579 121.884 120.200 0.175 0.000 2.085 105 E HA -0.235 4.116 4.350 0.002 0.000 0.194 105 E C 1.823 178.497 176.600 0.124 0.000 0.994 105 E CA 1.518 57.989 56.400 0.120 0.000 0.801 105 E CB -0.261 29.482 29.700 0.070 0.000 0.743 105 E HN 0.609 nan 8.360 nan 0.000 0.453 106 E N -0.202 120.095 120.200 0.161 0.000 2.085 106 E HA -0.200 4.151 4.350 0.002 0.000 0.194 106 E C 2.007 178.732 176.600 0.208 0.000 0.994 106 E CA 0.875 57.368 56.400 0.155 0.000 0.801 106 E CB -0.209 29.596 29.700 0.176 0.000 0.743 106 E HN 0.185 nan 8.360 nan 0.000 0.453 107 F N 1.992 122.039 119.950 0.162 0.000 2.075 107 F HA -0.142 4.385 4.527 0.000 0.000 0.297 107 F C 1.905 177.748 175.800 0.072 0.000 1.113 107 F CA 2.007 60.104 58.000 0.161 0.000 1.218 107 F CB -0.319 38.775 39.000 0.157 0.000 0.984 107 F HN 0.017 nan 8.300 nan 0.000 0.472 108 E N -0.177 119.942 120.200 -0.134 0.000 2.118 108 E HA -0.234 4.117 4.350 0.002 0.000 0.195 108 E C 1.784 178.216 176.600 -0.279 0.000 0.992 108 E CA 1.382 57.596 56.400 -0.310 0.000 0.804 108 E CB -0.356 29.297 29.700 -0.078 0.000 0.741 108 E HN 0.436 nan 8.360 nan 0.000 0.458 109 D N 0.432 120.743 120.400 -0.148 0.000 2.178 109 D HA -0.160 4.481 4.640 0.002 0.000 0.201 109 D C 1.857 178.034 176.300 -0.204 0.000 0.980 109 D CA 1.069 54.986 54.000 -0.137 0.000 0.842 109 D CB -0.017 40.742 40.800 -0.069 0.000 0.948 109 D HN 0.115 nan 8.370 nan 0.000 0.472 110 E N -0.055 119.983 120.200 -0.269 0.000 2.190 110 E HA -0.004 4.347 4.350 0.002 0.000 0.191 110 E C 1.914 178.256 176.600 -0.430 0.000 0.978 110 E CA 0.252 56.413 56.400 -0.398 0.000 0.839 110 E CB 0.021 29.334 29.700 -0.646 0.000 0.787 110 E HN 0.056 nan 8.360 nan 0.000 0.473 111 I N 1.192 121.472 120.570 -0.484 0.000 2.439 111 I HA -0.140 4.031 4.170 0.002 0.000 0.251 111 I C 2.283 178.160 176.117 -0.400 0.000 1.139 111 I CA 1.210 62.201 61.300 -0.515 0.000 1.438 111 I CB -0.987 36.455 38.000 -0.930 0.000 1.085 111 I HN 0.345 nan 8.210 nan 0.000 0.427 112 E N 1.768 121.754 120.200 -0.356 0.000 2.110 112 E HA -0.252 4.099 4.350 0.002 0.000 0.193 112 E C 2.266 178.761 176.600 -0.175 0.000 0.988 112 E CA 1.276 57.532 56.400 -0.240 0.000 0.804 112 E CB 0.042 29.625 29.700 -0.194 0.000 0.745 112 E HN 0.556 nan 8.360 nan 0.000 0.458 113 R N -0.168 120.221 120.500 -0.185 0.000 2.240 113 R HA 0.078 4.418 4.340 0.002 0.000 0.203 113 R C 1.962 178.184 176.300 -0.129 0.000 1.011 113 R CA 0.813 56.828 56.100 -0.142 0.000 1.007 113 R CB -0.138 30.075 30.300 -0.145 0.000 0.911 113 R HN 0.219 nan 8.270 nan 0.000 0.468 114 I N 0.303 120.780 120.570 -0.155 0.000 2.731 114 I HA -0.028 4.143 4.170 0.002 0.000 0.260 114 I C 1.702 177.782 176.117 -0.061 0.000 1.138 114 I CA 0.755 61.989 61.300 -0.110 0.000 1.461 114 I CB 0.225 38.152 38.000 -0.122 0.000 1.128 114 I HN 0.141 nan 8.210 nan 0.000 0.438 115 L N -0.531 120.646 121.223 -0.076 0.000 2.638 115 L HA 0.341 4.682 4.340 0.002 0.000 0.232 115 L C 1.554 178.410 176.870 -0.024 0.000 1.099 115 L CA 0.636 55.464 54.840 -0.019 0.000 0.883 115 L CB 0.511 42.580 42.059 0.016 0.000 1.136 115 L HN 0.409 nan 8.230 nan 0.000 0.492 116 G N 0.297 109.062 108.800 -0.059 0.000 2.241 116 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 116 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 116 G C 0.171 175.041 174.900 -0.049 0.000 0.998 116 G CA 0.099 45.173 45.100 -0.043 0.000 0.621 116 G HN 0.084 nan 8.290 nan 0.000 0.519 117 V N 0.706 120.579 119.914 -0.067 0.000 2.680 117 V HA 0.687 4.808 4.120 0.002 0.000 0.309 117 V C 0.566 176.577 176.094 -0.139 0.000 1.052 117 V CA -0.991 61.270 62.300 -0.065 0.000 0.908 117 V CB 1.810 33.623 31.823 -0.017 0.000 1.001 117 V HN 0.441 nan 8.190 nan 0.000 0.431 118 R N 4.164 124.597 120.500 -0.111 0.000 2.340 118 R HA 0.405 4.746 4.340 0.002 0.000 0.300 118 R C -2.527 173.699 176.300 -0.124 0.000 1.069 118 R CA -1.364 54.648 56.100 -0.147 0.000 0.984 118 R CB 1.035 31.284 30.300 -0.085 0.000 1.003 118 R HN 0.453 nan 8.270 nan 0.000 0.459 119 P HA -0.014 nan 4.420 nan 0.000 0.269 119 P C -1.201 176.156 177.300 0.095 0.000 1.215 119 P CA 0.167 63.261 63.100 -0.011 0.000 0.780 119 P CB 0.628 32.265 31.700 -0.104 0.000 0.898 120 E N 0.524 120.825 120.200 0.168 0.000 2.151 120 E HA 0.281 4.632 4.350 0.002 0.000 0.275 120 E C -0.817 175.861 176.600 0.129 0.000 0.936 120 E CA -0.799 55.666 56.400 0.110 0.000 0.777 120 E CB 1.339 31.082 29.700 0.072 0.000 1.108 120 E HN 0.084 nan 8.360 nan 0.000 0.401 121 V N 5.742 125.718 119.914 0.104 0.000 2.221 121 V HA 0.148 4.269 4.120 0.002 0.000 0.258 121 V C 0.435 176.563 176.094 0.057 0.000 1.179 121 V CA -0.396 61.963 62.300 0.097 0.000 1.022 121 V CB -1.088 30.790 31.823 0.093 0.000 1.228 121 V HN 0.542 nan 8.190 nan 0.000 0.487 122 I N 3.155 123.755 120.570 0.049 0.000 2.696 122 I HA 0.440 4.611 4.170 0.002 0.000 0.284 122 I C -1.612 174.511 176.117 0.010 0.000 1.129 122 I CA -1.625 59.691 61.300 0.027 0.000 1.410 122 I CB 0.469 38.484 38.000 0.024 0.000 1.399 122 I HN 0.288 nan 8.210 nan 0.000 0.579 123 P HA 0.088 nan 4.420 nan 0.000 0.273 123 P C 0.819 178.097 177.300 -0.037 0.000 1.250 123 P CA -0.190 62.897 63.100 -0.022 0.000 0.793 123 P CB 0.615 32.301 31.700 -0.023 0.000 1.011 124 G N 0.051 108.809 108.800 -0.070 0.000 2.432 124 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 124 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 124 G C 1.449 176.298 174.900 -0.086 0.000 1.135 124 G CA 1.536 46.578 45.100 -0.096 0.000 0.767 124 G HN 0.670 nan 8.290 nan 0.000 0.550 125 T N -1.709 112.798 114.554 -0.079 0.000 2.942 125 T HA 0.043 4.394 4.350 0.002 0.000 0.265 125 T C 1.969 176.661 174.700 -0.013 0.000 1.062 125 T CA 1.475 63.547 62.100 -0.047 0.000 1.139 125 T CB -0.042 68.804 68.868 -0.036 0.000 0.883 125 T HN 0.425 nan 8.240 nan 0.000 0.468 126 E N 1.100 121.296 120.200 -0.008 0.000 2.107 126 E HA -0.164 4.187 4.350 0.002 0.000 0.191 126 E C 2.249 178.861 176.600 0.019 0.000 0.982 126 E CA 0.938 57.345 56.400 0.011 0.000 0.809 126 E CB -0.102 29.606 29.700 0.012 0.000 0.756 126 E HN 0.759 nan 8.360 nan 0.000 0.459 127 E N 0.021 120.226 120.200 0.007 0.000 2.077 127 E HA -0.207 4.144 4.350 0.002 0.000 0.193 127 E C 1.896 178.514 176.600 0.031 0.000 0.989 127 E CA 1.060 57.466 56.400 0.011 0.000 0.800 127 E CB -0.105 29.592 29.700 -0.005 0.000 0.746 127 E HN 0.300 nan 8.360 nan 0.000 0.452 128 A N 1.273 124.111 122.820 0.030 0.000 1.898 128 A HA -0.202 4.119 4.320 0.002 0.000 0.216 128 A C 1.835 179.480 177.584 0.101 0.000 1.181 128 A CA 1.759 53.833 52.037 0.063 0.000 0.620 128 A CB -0.517 18.508 19.000 0.043 0.000 0.819 128 A HN 0.281 nan 8.150 nan 0.000 0.442 129 D N 0.310 120.753 120.400 0.072 0.000 2.092 129 D HA -0.150 4.491 4.640 0.002 0.000 0.193 129 D C 1.964 178.357 176.300 0.154 0.000 0.994 129 D CA 1.350 55.409 54.000 0.098 0.000 0.828 129 D CB -0.453 40.382 40.800 0.058 0.000 0.963 129 D HN 0.458 nan 8.370 nan 0.000 0.450 130 L N 0.350 121.634 121.223 0.102 0.000 2.083 130 L HA -0.136 4.205 4.340 0.002 0.000 0.209 130 L C 2.589 179.515 176.870 0.094 0.000 1.083 130 L CA 0.829 55.722 54.840 0.087 0.000 0.752 130 L CB -0.433 41.657 42.059 0.050 0.000 0.899 130 L HN -0.028 nan 8.230 nan 0.000 0.433 131 S N -0.420 115.341 115.700 0.101 0.000 2.382 131 S HA -0.193 4.278 4.470 0.002 0.000 0.228 131 S C 1.916 176.597 174.600 0.134 0.000 1.027 131 S CA 1.085 59.340 58.200 0.093 0.000 0.991 131 S CB -0.279 62.973 63.200 0.086 0.000 0.823 131 S HN 0.400 nan 8.310 nan 0.000 0.469 132 F N 1.774 121.748 119.950 0.040 0.000 2.146 132 F HA 0.051 4.578 4.527 0.001 0.000 0.298 132 F C 1.927 177.752 175.800 0.042 0.000 1.096 132 F CA 1.189 59.221 58.000 0.054 0.000 1.275 132 F CB -0.383 38.657 39.000 0.066 0.000 1.008 132 F HN 0.178 nan 8.300 nan 0.000 0.480 133 L N -0.187 121.122 121.223 0.144 0.000 1.970 133 L HA -0.163 4.178 4.340 0.002 0.000 0.212 133 L C 2.611 179.445 176.870 -0.060 0.000 1.071 133 L CA 1.946 56.807 54.840 0.034 0.000 0.751 133 L CB -1.425 40.683 42.059 0.083 0.000 0.889 133 L HN 0.347 nan 8.230 nan 0.000 0.432 134 G N -1.037 107.752 108.800 -0.019 0.000 2.469 134 G HA2 -0.308 3.653 3.960 0.002 0.000 0.219 134 G HA3 -0.308 3.653 3.960 0.002 0.000 0.219 134 G C 1.521 176.394 174.900 -0.045 0.000 1.150 134 G CA 0.864 45.951 45.100 -0.022 0.000 0.763 134 G HN 0.580 nan 8.290 nan 0.000 0.561 135 A N -1.076 121.697 122.820 -0.079 0.000 2.072 135 A HA 0.233 4.554 4.320 0.002 0.000 0.216 135 A C 2.288 179.728 177.584 -0.240 0.000 1.156 135 A CA 1.992 53.970 52.037 -0.098 0.000 0.701 135 A CB -0.218 18.740 19.000 -0.070 0.000 0.816 135 A HN 0.290 nan 8.150 nan 0.000 0.458 136 T N -0.481 113.848 114.554 -0.376 0.000 3.044 136 T HA 0.016 4.367 4.350 0.002 0.000 0.250 136 T C 1.887 176.403 174.700 -0.307 0.000 1.081 136 T CA 1.092 62.905 62.100 -0.479 0.000 1.040 136 T CB -0.305 68.054 68.868 -0.847 0.000 0.962 136 T HN 0.648 nan 8.240 nan 0.000 0.506 137 S N 0.870 116.435 115.700 -0.224 0.000 2.555 137 S HA -0.003 4.468 4.470 0.002 0.000 0.230 137 S C 1.599 176.096 174.600 -0.171 0.000 0.978 137 S CA 0.761 58.866 58.200 -0.158 0.000 0.934 137 S CB -0.268 62.857 63.200 -0.125 0.000 0.766 137 S HN 0.453 nan 8.310 nan 0.000 0.533 138 V N -1.316 118.468 119.914 -0.217 0.000 3.398 138 V HA 0.450 4.571 4.120 0.002 0.000 0.298 138 V C 0.485 176.468 176.094 -0.186 0.000 1.496 138 V CA -0.169 62.004 62.300 -0.213 0.000 1.044 138 V CB -0.535 31.097 31.823 -0.317 0.000 0.880 138 V HN 0.406 nan 8.190 nan 0.000 0.443 139 V N 0.081 119.860 119.914 -0.225 0.000 2.872 139 V HA 0.329 4.450 4.120 0.002 0.000 0.307 139 V C 0.460 176.471 176.094 -0.138 0.000 1.072 139 V CA 0.137 62.298 62.300 -0.231 0.000 1.148 139 V CB 0.440 31.985 31.823 -0.463 0.000 0.954 139 V HN 0.488 nan 8.190 nan 0.000 0.490 140 N N 2.835 121.482 118.700 -0.089 0.000 2.406 140 N HA 0.238 4.979 4.740 0.002 0.000 0.251 140 N C 0.788 176.300 175.510 0.004 0.000 1.069 140 N CA -0.345 52.683 53.050 -0.036 0.000 0.947 140 N CB 1.167 39.640 38.487 -0.025 0.000 1.111 140 N HN 0.660 nan 8.380 nan 0.000 0.497 141 R N 1.618 122.138 120.500 0.034 0.000 2.237 141 R HA -0.004 4.337 4.340 0.002 0.000 0.219 141 R C 0.750 177.085 176.300 0.059 0.000 1.080 141 R CA 0.858 57.008 56.100 0.085 0.000 0.995 141 R CB 0.132 30.482 30.300 0.083 0.000 0.875 141 R HN 0.587 nan 8.270 nan 0.000 0.462 142 D N 0.091 120.510 120.400 0.031 0.000 2.224 142 D HA -0.102 4.539 4.640 0.002 0.000 0.205 142 D C 0.568 176.882 176.300 0.022 0.000 0.965 142 D CA 1.076 55.089 54.000 0.021 0.000 0.852 142 D CB 0.124 40.930 40.800 0.010 0.000 0.947 142 D HN 0.282 nan 8.370 nan 0.000 0.494 143 D N -0.315 120.100 120.400 0.025 0.000 2.379 143 D HA 0.043 4.683 4.640 0.002 0.000 0.218 143 D C 0.291 176.619 176.300 0.046 0.000 1.006 143 D CA 0.109 54.122 54.000 0.021 0.000 0.893 143 D CB 0.901 41.703 40.800 0.004 0.000 1.019 143 D HN 0.081 nan 8.370 nan 0.000 0.503 144 L N 3.073 124.347 121.223 0.084 0.000 2.298 144 L HA 0.355 4.696 4.340 0.002 0.000 0.284 144 L C -2.330 174.705 176.870 0.276 0.000 1.013 144 L CA -1.915 53.025 54.840 0.167 0.000 0.824 144 L CB 1.572 43.721 42.059 0.150 0.000 1.221 144 L HN -0.209 nan 8.230 nan 0.000 0.418 145 P HA 0.357 nan 4.420 nan 0.000 0.285 145 P C -0.851 176.399 177.300 -0.084 0.000 1.259 145 P CA -0.421 62.711 63.100 0.054 0.000 0.794 145 P CB 1.704 33.407 31.700 0.005 0.000 0.940 146 A N 5.591 128.178 122.820 -0.388 0.000 2.257 146 A HA 0.627 4.948 4.320 0.002 0.000 0.289 146 A C -2.297 175.089 177.584 -0.330 0.000 1.095 146 A CA -1.867 49.706 52.037 -0.773 0.000 0.836 146 A CB -0.974 17.493 19.000 -0.888 0.000 1.111 146 A HN 0.383 nan 8.150 nan 0.000 0.497 147 P HA 0.191 nan 4.420 nan 0.000 0.269 147 P C -1.297 175.905 177.300 -0.162 0.000 1.209 147 P CA 0.534 63.501 63.100 -0.223 0.000 0.776 147 P CB 0.098 31.759 31.700 -0.065 0.000 0.876 148 Y N 1.936 122.347 120.300 0.184 0.000 2.341 148 Y HA 0.305 4.856 4.550 0.002 0.000 0.340 148 Y C 0.470 176.550 175.900 0.299 0.000 0.997 148 Y CA -0.679 57.542 58.100 0.202 0.000 1.149 148 Y CB 0.628 39.172 38.460 0.140 0.000 1.171 148 Y HN 0.191 nan 8.280 nan 0.000 0.494 149 L N 5.738 127.193 121.223 0.387 0.000 2.276 149 L HA 0.529 4.870 4.340 0.002 0.000 0.286 149 L C -1.236 175.833 176.870 0.331 0.000 1.024 149 L CA -0.662 54.373 54.840 0.324 0.000 0.826 149 L CB 0.712 42.911 42.059 0.233 0.000 1.211 149 L HN 0.378 nan 8.230 nan 0.000 0.422 150 V N 6.162 126.296 119.914 0.367 0.000 2.407 150 V HA 0.343 4.463 4.120 0.002 0.000 0.278 150 V C 0.141 176.384 176.094 0.248 0.000 1.037 150 V CA -0.563 61.912 62.300 0.292 0.000 0.900 150 V CB 1.863 33.872 31.823 0.311 0.000 0.983 150 V HN 0.525 nan 8.190 nan 0.000 0.459 151 V N 4.176 124.219 119.914 0.215 0.000 2.334 151 V HA 0.355 4.476 4.120 0.002 0.000 0.281 151 V C -0.251 175.893 176.094 0.083 0.000 1.016 151 V CA -0.495 61.922 62.300 0.195 0.000 0.832 151 V CB 1.615 33.631 31.823 0.322 0.000 0.999 151 V HN 0.863 nan 8.190 nan 0.000 0.439 152 D N 5.127 125.566 120.400 0.065 0.000 2.443 152 D HA 0.234 4.875 4.640 0.002 0.000 0.221 152 D C -0.498 175.788 176.300 -0.024 0.000 1.097 152 D CA -0.206 53.793 54.000 -0.002 0.000 0.865 152 D CB 1.444 42.254 40.800 0.016 0.000 1.034 152 D HN 0.480 nan 8.370 nan 0.000 0.511 153 L N 4.324 125.490 121.223 -0.095 0.000 2.282 153 L HA 0.522 4.863 4.340 0.002 0.000 0.287 153 L C 0.594 177.400 176.870 -0.106 0.000 1.075 153 L CA -0.384 54.402 54.840 -0.091 0.000 0.839 153 L CB 0.503 42.468 42.059 -0.157 0.000 1.219 153 L HN 0.364 nan 8.230 nan 0.000 0.434 154 G N 1.937 110.695 108.800 -0.069 0.000 2.583 154 G HA2 0.376 4.336 3.960 0.002 0.000 0.280 154 G HA3 0.376 4.336 3.960 0.002 0.000 0.280 154 G C 0.780 175.640 174.900 -0.067 0.000 1.376 154 G CA 0.020 45.076 45.100 -0.074 0.000 1.043 154 G HN 0.653 nan 8.290 nan 0.000 0.538 155 G N -1.099 107.663 108.800 -0.064 0.000 2.403 155 G HA2 0.216 4.177 3.960 0.002 0.000 0.216 155 G HA3 0.216 4.177 3.960 0.002 0.000 0.216 155 G C 1.323 176.197 174.900 -0.044 0.000 1.154 155 G CA 1.515 46.582 45.100 -0.055 0.000 0.784 155 G HN 0.994 nan 8.290 nan 0.000 0.538 156 G N -1.183 107.592 108.800 -0.042 0.000 2.781 156 G HA2 0.417 4.378 3.960 0.002 0.000 0.208 156 G HA3 0.417 4.378 3.960 0.002 0.000 0.208 156 G C 0.345 175.215 174.900 -0.049 0.000 1.099 156 G CA 0.522 45.596 45.100 -0.042 0.000 0.776 156 G HN 0.349 nan 8.290 nan 0.000 0.532 157 S N -0.562 115.112 115.700 -0.044 0.000 2.599 157 S HA 0.705 5.176 4.470 0.002 0.000 0.287 157 S C -1.065 173.520 174.600 -0.025 0.000 1.105 157 S CA -0.388 57.788 58.200 -0.040 0.000 0.899 157 S CB 2.232 65.407 63.200 -0.042 0.000 1.100 157 S HN 0.029 nan 8.310 nan 0.000 0.482 158 T N 2.946 117.498 114.554 -0.003 0.000 2.890 158 T HA 0.394 4.745 4.350 0.002 0.000 0.295 158 T C -1.147 173.594 174.700 0.068 0.000 0.993 158 T CA -0.881 61.238 62.100 0.031 0.000 0.979 158 T CB 0.975 69.873 68.868 0.050 0.000 0.967 158 T HN 0.604 nan 8.240 nan 0.000 0.441 159 E N 3.249 123.491 120.200 0.070 0.000 2.191 159 E HA 0.565 4.916 4.350 0.002 0.000 0.274 159 E C -1.158 175.535 176.600 0.154 0.000 0.948 159 E CA -1.172 55.289 56.400 0.101 0.000 0.802 159 E CB 1.782 31.518 29.700 0.059 0.000 1.137 159 E HN 0.208 nan 8.360 nan 0.000 0.397 160 L N 1.776 123.120 121.223 0.201 0.000 2.298 160 L HA 0.343 4.684 4.340 0.002 0.000 0.284 160 L C -0.636 176.346 176.870 0.186 0.000 1.013 160 L CA -0.930 54.044 54.840 0.224 0.000 0.824 160 L CB 1.575 43.803 42.059 0.281 0.000 1.221 160 L HN 0.407 nan 8.230 nan 0.000 0.418 161 V N 3.115 123.135 119.914 0.177 0.000 2.638 161 V HA 0.636 4.757 4.120 0.002 0.000 0.306 161 V C -0.408 175.739 176.094 0.087 0.000 1.052 161 V CA -0.719 61.632 62.300 0.085 0.000 0.885 161 V CB 2.294 34.175 31.823 0.097 0.000 0.999 161 V HN 0.625 nan 8.190 nan 0.000 0.424 162 I N 2.364 122.884 120.570 -0.083 0.000 2.608 162 I HA 0.859 5.030 4.170 0.002 0.000 0.295 162 I C 0.601 176.576 176.117 -0.236 0.000 1.049 162 I CA -0.181 61.111 61.300 -0.013 0.000 1.063 162 I CB 2.112 40.132 38.000 0.033 0.000 1.248 162 I HN 0.836 nan 8.210 nan 0.000 0.424 163 G N 3.908 112.692 108.800 -0.026 0.000 2.702 163 G HA2 0.624 4.585 3.960 0.002 0.000 0.254 163 G HA3 0.624 4.585 3.960 0.002 0.000 0.254 163 G C -0.201 174.713 174.900 0.024 0.000 1.380 163 G CA -0.479 44.616 45.100 -0.009 0.000 1.042 163 G HN 0.779 nan 8.290 nan 0.000 0.557 164 G N -1.316 107.508 108.800 0.040 0.000 2.528 164 G HA2 0.400 4.361 3.960 0.002 0.000 0.289 164 G HA3 0.400 4.361 3.960 0.002 0.000 0.289 164 G C 0.387 175.253 174.900 -0.056 0.000 1.192 164 G CA 0.384 45.478 45.100 -0.010 0.000 0.921 164 G HN 0.502 nan 8.290 nan 0.000 0.512 165 D N -1.897 118.459 120.400 -0.073 0.000 2.355 165 D HA 0.168 4.809 4.640 0.002 0.000 0.218 165 D C 1.649 177.890 176.300 -0.099 0.000 1.004 165 D CA 0.790 54.721 54.000 -0.115 0.000 0.880 165 D CB -0.001 40.737 40.800 -0.102 0.000 0.911 165 D HN 1.067 nan 8.370 nan 0.000 0.528 166 G N -1.016 107.750 108.800 -0.056 0.000 2.175 166 G HA2 -0.294 3.667 3.960 0.002 0.000 0.244 166 G HA3 -0.294 3.667 3.960 0.002 0.000 0.244 166 G C 0.818 175.703 174.900 -0.024 0.000 0.982 166 G CA 0.349 45.430 45.100 -0.032 0.000 0.641 166 G HN 0.354 nan 8.290 nan 0.000 0.527 167 V N 0.912 120.807 119.914 -0.031 0.000 2.939 167 V HA 0.132 4.253 4.120 0.002 0.000 0.228 167 V C 2.696 178.778 176.094 -0.019 0.000 1.162 167 V CA 2.237 64.522 62.300 -0.024 0.000 1.222 167 V CB -0.055 31.749 31.823 -0.031 0.000 1.053 167 V HN 0.787 nan 8.190 nan 0.000 0.504 168 S N 0.543 116.229 115.700 -0.022 0.000 2.461 168 S HA 0.426 4.896 4.470 0.002 0.000 0.228 168 S C 0.650 175.243 174.600 -0.012 0.000 1.005 168 S CA 0.645 58.835 58.200 -0.017 0.000 0.942 168 S CB 0.021 63.209 63.200 -0.020 0.000 0.776 168 S HN 0.935 nan 8.310 nan 0.000 0.514 169 A N 0.843 123.656 122.820 -0.012 0.000 2.605 169 A HA 0.715 5.036 4.320 0.002 0.000 0.294 169 A C -3.328 174.259 177.584 0.005 0.000 1.062 169 A CA -1.768 50.268 52.037 -0.003 0.000 0.682 169 A CB 0.453 19.449 19.000 -0.006 0.000 1.278 169 A HN 0.106 nan 8.150 nan 0.000 0.410 170 P HA 0.071 nan 4.420 nan 0.000 0.266 170 P C 1.238 178.579 177.300 0.067 0.000 1.193 170 P CA 0.829 63.955 63.100 0.042 0.000 0.770 170 P CB 0.522 32.255 31.700 0.054 0.000 0.836 171 T N -2.421 112.182 114.554 0.081 0.000 3.035 171 T HA -0.105 4.246 4.350 0.002 0.000 0.268 171 T C 1.218 176.102 174.700 0.306 0.000 1.109 171 T CA 1.593 63.767 62.100 0.122 0.000 1.119 171 T CB -1.141 67.784 68.868 0.095 0.000 0.900 171 T HN 0.489 nan 8.240 nan 0.000 0.503 172 T N -1.581 113.128 114.554 0.260 0.000 3.086 172 T HA 0.212 4.563 4.350 0.002 0.000 0.250 172 T C 0.548 175.457 174.700 0.348 0.000 1.074 172 T CA -0.496 61.812 62.100 0.346 0.000 0.988 172 T CB -0.101 68.879 68.868 0.187 0.000 0.988 172 T HN 0.540 nan 8.240 nan 0.000 0.530 173 Q N 1.826 121.747 119.800 0.203 0.000 2.340 173 Q HA 0.440 4.781 4.340 0.002 0.000 0.259 173 Q C -0.938 175.036 176.000 -0.045 0.000 0.964 173 Q CA -0.617 55.235 55.803 0.081 0.000 0.900 173 Q CB 1.453 30.218 28.738 0.045 0.000 1.228 173 Q HN 0.173 nan 8.270 nan 0.000 0.449 174 V N 5.194 125.005 119.914 -0.173 0.000 2.509 174 V HA -0.110 4.011 4.120 0.002 0.000 0.297 174 V C 0.912 176.892 176.094 -0.191 0.000 1.014 174 V CA 0.538 62.618 62.300 -0.367 0.000 1.127 174 V CB 0.984 32.618 31.823 -0.314 0.000 0.925 174 V HN 0.878 nan 8.190 nan 0.000 0.480 175 Q N 3.358 123.046 119.800 -0.186 0.000 2.373 175 Q HA 0.254 4.594 4.340 0.002 0.000 0.210 175 Q C 0.870 176.827 176.000 -0.072 0.000 0.913 175 Q CA 0.846 56.592 55.803 -0.095 0.000 0.911 175 Q CB 1.115 29.811 28.738 -0.071 0.000 1.040 175 Q HN 0.906 nan 8.270 nan 0.000 0.521 176 G N -0.387 108.360 108.800 -0.090 0.000 2.759 176 G HA2 0.647 4.608 3.960 0.002 0.000 0.297 176 G HA3 0.647 4.608 3.960 0.002 0.000 0.297 176 G C -1.780 173.112 174.900 -0.014 0.000 1.434 176 G CA 0.031 45.114 45.100 -0.027 0.000 0.980 176 G HN 0.122 nan 8.290 nan 0.000 0.531 177 A N 0.689 123.541 122.820 0.053 0.000 2.459 177 A HA 0.852 5.173 4.320 0.002 0.000 0.296 177 A C -2.034 175.665 177.584 0.191 0.000 1.039 177 A CA -0.600 51.487 52.037 0.083 0.000 0.698 177 A CB 1.608 20.616 19.000 0.013 0.000 1.261 177 A HN 1.550 nan 8.150 nan 0.000 0.405 178 F N 1.291 121.271 119.950 0.050 0.000 2.596 178 F HA 0.706 5.234 4.527 0.002 0.000 0.311 178 F C 0.057 175.897 175.800 0.067 0.000 1.116 178 F CA -0.000 58.037 58.000 0.062 0.000 0.957 178 F CB 2.247 41.298 39.000 0.085 0.000 1.250 178 F HN 0.682 nan 8.300 nan 0.000 0.444 182 I N -2.690 117.756 120.570 -0.206 0.000 2.769 182 I HA 1.028 5.199 4.170 0.002 0.000 0.298 182 I C 0.014 176.082 176.117 -0.081 0.000 1.128 182 I CA -0.843 60.343 61.300 -0.190 0.000 1.031 182 I CB 2.486 40.352 38.000 -0.225 0.000 1.235 182 I HN 0.045 nan 8.210 nan 0.000 0.423 183 G N 2.019 110.788 108.800 -0.052 0.000 2.550 183 G HA2 0.372 4.333 3.960 0.002 0.000 0.293 183 G HA3 0.372 4.333 3.960 0.002 0.000 0.293 183 G C 0.120 175.007 174.900 -0.022 0.000 1.402 183 G CA -0.002 45.076 45.100 -0.036 0.000 0.784 183 G HN 0.869 nan 8.290 nan 0.000 0.482 184 S N -1.063 114.619 115.700 -0.029 0.000 2.368 184 S HA -0.134 4.337 4.470 0.002 0.000 0.225 184 S C 2.179 176.770 174.600 -0.015 0.000 1.030 184 S CA 2.018 60.206 58.200 -0.022 0.000 0.999 184 S CB -0.454 62.719 63.200 -0.045 0.000 0.844 184 S HN 0.561 nan 8.310 nan 0.000 0.459 185 V N 2.139 122.038 119.914 -0.026 0.000 2.255 185 V HA 0.008 4.129 4.120 0.002 0.000 0.243 185 V C 2.034 178.117 176.094 -0.018 0.000 1.038 185 V CA 1.434 63.721 62.300 -0.022 0.000 1.008 185 V CB -0.891 30.915 31.823 -0.029 0.000 0.645 185 V HN 0.484 nan 8.190 nan 0.000 0.449 189 E N 1.374 121.564 120.200 -0.018 0.000 2.153 189 E HA -0.050 4.300 4.350 0.002 0.000 0.194 189 E C 2.146 178.693 176.600 -0.088 0.000 0.988 189 E CA 0.946 57.322 56.400 -0.041 0.000 0.811 189 E CB 0.077 29.753 29.700 -0.041 0.000 0.746 189 E HN 0.210 nan 8.360 nan 0.000 0.466 190 R N -0.651 119.758 120.500 -0.152 0.000 2.127 190 R HA -0.033 4.308 4.340 0.002 0.000 0.217 190 R C 1.707 177.699 176.300 -0.514 0.000 1.074 190 R CA 1.075 56.958 56.100 -0.361 0.000 0.991 190 R CB 0.292 30.289 30.300 -0.506 0.000 0.895 190 R HN 0.253 nan 8.270 nan 0.000 0.450 191 H N -1.558 117.513 119.070 0.003 0.000 2.573 191 H HA 0.160 4.717 4.556 0.002 0.000 0.236 191 H C 0.270 175.601 175.328 0.005 0.000 0.907 191 H CA 0.050 56.101 56.048 0.005 0.000 1.058 191 H CB 0.288 30.054 29.762 0.007 0.000 1.417 191 H HN 0.011 nan 8.280 nan 0.000 0.425 192 L N 3.875 125.176 121.223 0.130 0.000 2.437 192 L HA 0.106 4.447 4.340 0.002 0.000 0.243 192 L C 1.441 178.337 176.870 0.044 0.000 1.346 192 L CA -0.022 54.864 54.840 0.077 0.000 1.233 192 L CB -0.295 41.805 42.059 0.068 0.000 1.436 192 L HN 0.250 nan 8.230 nan 0.000 0.416 193 T N -3.393 111.183 114.554 0.036 0.000 3.023 193 T HA -0.069 4.282 4.350 0.002 0.000 0.266 193 T C 0.847 175.559 174.700 0.019 0.000 1.093 193 T CA 0.202 62.314 62.100 0.019 0.000 1.129 193 T CB -0.087 68.787 68.868 0.012 0.000 0.899 193 T HN 0.393 nan 8.240 nan 0.000 0.491 194 N N 1.486 120.200 118.700 0.023 0.000 2.487 194 N HA 0.378 5.119 4.740 0.002 0.000 0.292 194 N C -1.732 173.791 175.510 0.022 0.000 1.108 194 N CA -0.654 52.407 53.050 0.020 0.000 0.956 194 N CB 1.552 40.049 38.487 0.018 0.000 1.176 194 N HN 0.148 nan 8.380 nan 0.000 0.484 195 D N 2.433 122.845 120.400 0.020 0.000 2.460 195 D HA 0.357 4.998 4.640 0.002 0.000 0.232 195 D C -2.370 173.941 176.300 0.019 0.000 1.079 195 D CA -1.654 52.359 54.000 0.022 0.000 0.864 195 D CB 0.721 41.534 40.800 0.022 0.000 1.048 195 D HN 0.329 nan 8.370 nan 0.000 0.523 196 P HA 0.389 nan 4.420 nan 0.000 0.278 196 P C -2.754 174.559 177.300 0.021 0.000 1.258 196 P CA -1.667 61.446 63.100 0.022 0.000 0.811 196 P CB 0.703 32.413 31.700 0.017 0.000 1.063 197 P HA 0.014 nan 4.420 nan 0.000 0.268 197 P C 0.195 177.507 177.300 0.019 0.000 1.205 197 P CA 0.337 63.453 63.100 0.027 0.000 0.771 197 P CB 0.157 31.878 31.700 0.034 0.000 0.858 198 T N -0.903 113.662 114.554 0.018 0.000 2.874 198 T HA 0.097 4.448 4.350 0.002 0.000 0.281 198 T C 1.321 176.026 174.700 0.008 0.000 0.994 198 T CA -0.242 61.865 62.100 0.012 0.000 1.015 198 T CB 0.804 69.679 68.868 0.012 0.000 1.028 198 T HN 0.258 nan 8.240 nan 0.000 0.523 199 Q N 0.506 120.308 119.800 0.002 0.000 2.124 199 Q HA -0.071 4.270 4.340 0.002 0.000 0.202 199 Q C 2.209 178.204 176.000 -0.008 0.000 0.977 199 Q CA 2.224 58.024 55.803 -0.005 0.000 0.850 199 Q CB -1.166 27.567 28.738 -0.007 0.000 0.901 199 Q HN 0.892 nan 8.270 nan 0.000 0.429 200 T N 0.334 114.887 114.554 -0.002 0.000 2.867 200 T HA -0.134 4.217 4.350 0.002 0.000 0.268 200 T C 1.518 176.218 174.700 0.001 0.000 1.057 200 T CA 1.455 63.554 62.100 -0.002 0.000 1.136 200 T CB -0.093 68.778 68.868 0.005 0.000 0.874 200 T HN 0.437 nan 8.240 nan 0.000 0.466 201 Q N 0.162 119.971 119.800 0.014 0.000 2.083 201 Q HA 0.109 4.450 4.340 0.002 0.000 0.198 201 Q C 2.327 178.327 176.000 0.000 0.000 0.969 201 Q CA 0.942 56.765 55.803 0.034 0.000 0.838 201 Q CB -0.245 28.525 28.738 0.053 0.000 0.900 201 Q HN 0.491 nan 8.270 nan 0.000 0.436 202 I N 1.302 121.867 120.570 -0.008 0.000 2.226 202 I HA -0.280 3.891 4.170 0.002 0.000 0.245 202 I C 1.501 177.579 176.117 -0.064 0.000 1.100 202 I CA 1.059 62.344 61.300 -0.026 0.000 1.374 202 I CB -0.289 37.703 38.000 -0.013 0.000 1.057 202 I HN 0.155 nan 8.210 nan 0.000 0.413 203 D N 0.776 121.142 120.400 -0.056 0.000 2.144 203 D HA -0.182 4.459 4.640 0.002 0.000 0.199 203 D C 2.059 178.293 176.300 -0.111 0.000 0.984 203 D CA 1.226 55.185 54.000 -0.069 0.000 0.834 203 D CB -0.192 40.580 40.800 -0.046 0.000 0.955 203 D HN 0.440 nan 8.370 nan 0.000 0.465 204 E N 0.125 120.242 120.200 -0.138 0.000 2.216 204 E HA 0.015 4.366 4.350 0.002 0.000 0.192 204 E C 1.994 178.227 176.600 -0.611 0.000 0.988 204 E CA 0.608 56.865 56.400 -0.238 0.000 0.834 204 E CB 0.129 29.770 29.700 -0.099 0.000 0.772 204 E HN 0.184 nan 8.360 nan 0.000 0.479 205 A N 0.673 123.160 122.820 -0.555 0.000 1.874 205 A HA -0.087 4.234 4.320 0.002 0.000 0.214 205 A C 2.426 179.855 177.584 -0.257 0.000 1.189 205 A CA 0.713 52.413 52.037 -0.561 0.000 0.615 205 A CB -0.541 18.358 19.000 -0.169 0.000 0.830 205 A HN 0.097 nan 8.150 nan 0.000 0.443 206 V N 0.142 119.957 119.914 -0.164 0.000 2.287 206 V HA -0.297 3.824 4.120 0.002 0.000 0.248 206 V C 3.069 179.108 176.094 -0.091 0.000 1.053 206 V CA 2.119 64.360 62.300 -0.099 0.000 1.027 206 V CB -1.191 30.583 31.823 -0.081 0.000 0.646 206 V HN 0.609 nan 8.190 nan 0.000 0.447 207 A N -0.369 122.385 122.820 -0.109 0.000 1.933 207 A HA -0.276 4.045 4.320 0.002 0.000 0.218 207 A C 2.094 179.651 177.584 -0.045 0.000 1.175 207 A CA 2.023 54.015 52.037 -0.075 0.000 0.628 207 A CB -0.623 18.334 19.000 -0.072 0.000 0.814 207 A HN 0.574 nan 8.150 nan 0.000 0.444 208 D N -0.329 120.035 120.400 -0.060 0.000 2.117 208 D HA -0.101 4.539 4.640 0.002 0.000 0.198 208 D C 1.936 178.340 176.300 0.174 0.000 0.982 208 D CA 1.451 55.497 54.000 0.078 0.000 0.828 208 D CB -0.156 40.719 40.800 0.126 0.000 0.967 208 D HN 0.153 nan 8.370 nan 0.000 0.464 209 V N 1.068 121.021 119.914 0.065 0.000 2.261 209 V HA -0.204 3.917 4.120 0.002 0.000 0.246 209 V C 2.081 178.200 176.094 0.041 0.000 1.047 209 V CA 1.954 64.292 62.300 0.063 0.000 1.015 209 V CB -0.486 31.340 31.823 0.004 0.000 0.642 209 V HN 0.218 nan 8.190 nan 0.000 0.446 210 D N -0.599 119.789 120.400 -0.020 0.000 2.221 210 D HA -0.203 4.438 4.640 0.002 0.000 0.204 210 D C 2.157 178.408 176.300 -0.083 0.000 0.982 210 D CA 1.418 55.374 54.000 -0.073 0.000 0.857 210 D CB 0.034 40.788 40.800 -0.076 0.000 0.934 210 D HN 0.629 nan 8.370 nan 0.000 0.475 211 E N -0.225 119.949 120.200 -0.044 0.000 2.107 211 E HA -0.172 4.179 4.350 0.002 0.000 0.191 211 E C 1.702 178.214 176.600 -0.147 0.000 0.982 211 E CA 0.772 57.112 56.400 -0.099 0.000 0.809 211 E CB 0.111 29.747 29.700 -0.106 0.000 0.756 211 E HN 0.359 nan 8.360 nan 0.000 0.459 212 H N 0.021 119.060 119.070 -0.051 0.000 2.389 212 H HA 0.004 4.562 4.556 0.003 0.000 0.299 212 H C 1.975 177.245 175.328 -0.096 0.000 1.081 212 H CA 1.516 57.550 56.048 -0.023 0.000 1.345 212 H CB 0.100 29.883 29.762 0.034 0.000 1.393 212 H HN 0.185 nan 8.280 nan 0.000 0.520 213 I N 0.400 120.926 120.570 -0.074 0.000 2.286 213 I HA -0.245 3.926 4.170 0.002 0.000 0.248 213 I C 1.601 177.432 176.117 -0.477 0.000 1.115 213 I CA 1.076 62.176 61.300 -0.334 0.000 1.392 213 I CB -0.110 37.620 38.000 -0.451 0.000 1.065 213 I HN 0.284 nan 8.210 nan 0.000 0.418 214 D N 0.704 120.917 120.400 -0.311 0.000 2.104 214 D HA -0.252 4.389 4.640 0.002 0.000 0.194 214 D C 1.991 178.183 176.300 -0.179 0.000 0.994 214 D CA 1.399 55.267 54.000 -0.221 0.000 0.830 214 D CB -0.267 40.446 40.800 -0.145 0.000 0.959 214 D HN 0.445 nan 8.370 nan 0.000 0.452 215 E N 0.539 120.613 120.200 -0.209 0.000 2.072 215 E HA -0.143 4.208 4.350 0.002 0.000 0.191 215 E C 1.998 178.283 176.600 -0.526 0.000 0.985 215 E CA 1.032 57.266 56.400 -0.276 0.000 0.801 215 E CB 0.005 29.576 29.700 -0.216 0.000 0.750 215 E HN 0.156 nan 8.360 nan 0.000 0.452 216 A N 0.677 123.187 122.820 -0.517 0.000 1.902 216 A HA -0.154 4.167 4.320 0.002 0.000 0.217 216 A C 1.878 179.381 177.584 -0.134 0.000 1.181 216 A CA 1.184 52.852 52.037 -0.615 0.000 0.623 216 A CB -0.817 18.165 19.000 -0.031 0.000 0.818 216 A HN 0.375 nan 8.150 nan 0.000 0.443 217 F N 0.148 119.974 119.950 -0.206 0.000 2.333 217 F HA -0.040 4.488 4.527 0.002 0.000 0.300 217 F C 2.344 178.067 175.800 -0.129 0.000 1.083 217 F CA 0.709 58.638 58.000 -0.118 0.000 1.395 217 F CB -0.551 38.407 39.000 -0.069 0.000 1.056 217 F HN 0.221 nan 8.300 nan 0.000 0.529 218 R N -1.177 119.322 120.500 -0.002 0.000 2.280 218 R HA -0.030 4.311 4.340 0.002 0.000 0.207 218 R C 1.667 177.932 176.300 -0.059 0.000 1.043 218 R CA 1.280 57.355 56.100 -0.042 0.000 1.006 218 R CB -0.213 30.040 30.300 -0.079 0.000 0.885 218 R HN 0.188 nan 8.270 nan 0.000 0.467 219 T N -0.510 113.987 114.554 -0.094 0.000 3.087 219 T HA 0.078 4.429 4.350 0.002 0.000 0.237 219 T C 0.261 174.973 174.700 0.019 0.000 0.990 219 T CA 0.073 62.159 62.100 -0.024 0.000 1.160 219 T CB 0.434 69.312 68.868 0.017 0.000 0.923 219 T HN -0.062 nan 8.240 nan 0.000 0.442 220 V N 3.477 123.413 119.914 0.036 0.000 2.406 220 V HA 0.342 4.463 4.120 0.002 0.000 0.272 220 V C -0.667 175.381 176.094 -0.076 0.000 1.043 220 V CA -0.668 61.649 62.300 0.029 0.000 0.915 220 V CB 1.062 32.951 31.823 0.109 0.000 0.988 220 V HN 0.257 nan 8.190 nan 0.000 0.466 221 D N 5.863 126.208 120.400 -0.092 0.000 2.600 221 D HA 0.274 4.914 4.640 0.002 0.000 0.226 221 D C 1.192 177.374 176.300 -0.197 0.000 1.119 221 D CA 0.610 54.519 54.000 -0.152 0.000 1.051 221 D CB 0.825 41.574 40.800 -0.086 0.000 1.106 221 D HN 0.740 nan 8.370 nan 0.000 0.491 222 A N 1.631 124.232 122.820 -0.365 0.000 2.024 222 A HA -0.073 4.248 4.320 0.002 0.000 0.220 222 A C 2.145 179.591 177.584 -0.231 0.000 1.164 222 A CA 1.430 53.276 52.037 -0.318 0.000 0.643 222 A CB -0.464 18.218 19.000 -0.530 0.000 0.806 222 A HN 0.497 nan 8.150 nan 0.000 0.451 223 G N -0.664 107.966 108.800 -0.283 0.000 2.535 223 G HA2 -0.156 3.805 3.960 0.002 0.000 0.218 223 G HA3 -0.156 3.805 3.960 0.002 0.000 0.218 223 G C 1.417 176.315 174.900 -0.004 0.000 1.122 223 G CA 0.692 45.696 45.100 -0.160 0.000 0.769 223 G HN 0.404 nan 8.290 nan 0.000 0.549 224 K N 0.744 121.153 120.400 0.015 0.000 2.439 224 K HA 0.183 4.504 4.320 0.002 0.000 0.197 224 K C 1.425 178.083 176.600 0.097 0.000 1.041 224 K CA 0.304 56.643 56.287 0.086 0.000 0.970 224 K CB -0.164 32.343 32.500 0.012 0.000 0.773 224 K HN 0.300 nan 8.250 nan 0.000 0.479 225 A N 1.485 124.366 122.820 0.101 0.000 2.498 225 A HA 0.070 4.391 4.320 0.002 0.000 0.239 225 A C 0.872 178.541 177.584 0.142 0.000 1.068 225 A CA 0.195 52.299 52.037 0.112 0.000 0.766 225 A CB 0.263 19.338 19.000 0.126 0.000 1.003 225 A HN 0.262 nan 8.150 nan 0.000 0.497 226 R N 0.321 120.866 120.500 0.075 0.000 2.453 226 R HA 0.142 4.483 4.340 0.002 0.000 0.233 226 R C -0.602 175.757 176.300 0.098 0.000 0.895 226 R CA 0.409 56.540 56.100 0.051 0.000 1.028 226 R CB 0.815 31.081 30.300 -0.057 0.000 1.255 226 R HN 0.658 nan 8.270 nan 0.000 0.571 227 T N 1.241 115.890 114.554 0.158 0.000 2.991 227 T HA 0.415 4.766 4.350 0.002 0.000 0.303 227 T C -1.003 173.864 174.700 0.279 0.000 1.015 227 T CA -0.492 61.745 62.100 0.230 0.000 1.007 227 T CB 2.162 71.222 68.868 0.321 0.000 1.034 227 T HN -0.137 nan 8.240 nan 0.000 0.446 228 I N 3.768 124.513 120.570 0.292 0.000 2.315 228 I HA 0.439 4.610 4.170 0.002 0.000 0.291 228 I C -0.597 175.743 176.117 0.371 0.000 1.006 228 I CA -0.404 61.096 61.300 0.333 0.000 1.265 228 I CB 0.941 39.161 38.000 0.367 0.000 1.387 228 I HN 0.495 nan 8.210 nan 0.000 0.475 229 I N 5.981 126.739 120.570 0.313 0.000 2.362 229 I HA 0.552 4.723 4.170 0.002 0.000 0.289 229 I C 0.572 176.839 176.117 0.250 0.000 0.994 229 I CA -0.086 61.373 61.300 0.265 0.000 1.158 229 I CB 1.588 39.667 38.000 0.131 0.000 1.315 229 I HN 0.610 nan 8.210 nan 0.000 0.451 230 G N 5.781 114.733 108.800 0.254 0.000 2.372 230 G HA2 0.662 4.623 3.960 0.002 0.000 0.323 230 G HA3 0.662 4.623 3.960 0.002 0.000 0.323 230 G C -0.609 174.250 174.900 -0.069 0.000 1.152 230 G CA -0.527 44.578 45.100 0.008 0.000 0.906 230 G HN 0.548 nan 8.290 nan 0.000 0.460 231 V N -0.069 119.771 119.914 -0.123 0.000 3.113 231 V HA 0.945 5.066 4.120 0.002 0.000 0.316 231 V C 0.345 176.335 176.094 -0.174 0.000 1.125 231 V CA -0.301 61.935 62.300 -0.106 0.000 1.026 231 V CB 1.090 32.886 31.823 -0.046 0.000 1.080 231 V HN 1.735 nan 8.190 nan 0.000 0.444 232 S N 0.161 115.773 115.700 -0.147 0.000 4.030 232 S HA -0.023 4.448 4.470 0.002 0.000 0.666 232 S C 1.197 175.678 174.600 -0.199 0.000 1.179 232 S CA 0.704 58.806 58.200 -0.163 0.000 1.312 232 S CB -1.459 61.648 63.200 -0.155 0.000 0.373 232 S HN 2.679 nan 8.310 nan 0.000 1.163 233 G N 0.789 109.472 108.800 -0.196 0.000 2.574 233 G HA2 -0.281 3.680 3.960 0.002 0.000 0.220 233 G HA3 -0.281 3.680 3.960 0.002 0.000 0.220 233 G C 1.440 176.202 174.900 -0.230 0.000 1.173 233 G CA 2.218 47.188 45.100 -0.216 0.000 0.772 233 G HN 1.005 nan 8.290 nan 0.000 0.585 234 T N 0.525 114.932 114.554 -0.245 0.000 2.674 234 T HA -0.099 4.252 4.350 0.002 0.000 0.265 234 T C 2.590 177.064 174.700 -0.377 0.000 1.039 234 T CA 1.412 63.349 62.100 -0.273 0.000 1.150 234 T CB -0.381 68.328 68.868 -0.265 0.000 0.864 234 T HN 0.080 nan 8.240 nan 0.000 0.427 235 V N 2.365 121.948 119.914 -0.551 0.000 2.255 235 V HA -0.214 3.907 4.120 0.002 0.000 0.247 235 V C 3.019 178.983 176.094 -0.217 0.000 1.051 235 V CA 2.280 64.185 62.300 -0.659 0.000 1.018 235 V CB -1.594 29.737 31.823 -0.819 0.000 0.641 235 V HN 0.733 nan 8.190 nan 0.000 0.445 236 T N -2.495 111.977 114.554 -0.137 0.000 2.788 236 T HA -0.122 4.229 4.350 0.002 0.000 0.268 236 T C 1.107 175.850 174.700 0.072 0.000 1.044 236 T CA 1.438 63.557 62.100 0.032 0.000 1.139 236 T CB -0.688 68.222 68.868 0.069 0.000 0.867 236 T HN 0.479 nan 8.240 nan 0.000 0.454 240 A N 1.392 124.226 122.820 0.023 0.000 1.908 240 A HA 0.050 4.370 4.320 0.002 0.000 0.218 240 A C 2.034 179.600 177.584 -0.030 0.000 1.181 240 A CA 1.577 53.614 52.037 0.000 0.000 0.627 240 A CB -0.702 18.404 19.000 0.176 0.000 0.818 240 A HN 0.315 nan 8.150 nan 0.000 0.445 241 L N -0.492 120.687 121.223 -0.073 0.000 2.056 241 L HA 0.063 4.403 4.340 0.002 0.000 0.207 241 L C 2.040 178.902 176.870 -0.013 0.000 1.078 241 L CA 1.157 55.925 54.840 -0.119 0.000 0.749 241 L CB -1.351 40.435 42.059 -0.454 0.000 0.901 241 L HN 0.408 nan 8.230 nan 0.000 0.433 245 L N 1.050 122.288 121.223 0.024 0.000 2.490 245 L HA 0.232 4.573 4.340 0.002 0.000 0.274 245 L C 1.403 178.315 176.870 0.070 0.000 1.201 245 L CA -0.243 54.606 54.840 0.015 0.000 0.869 245 L CB 0.865 42.905 42.059 -0.032 0.000 1.123 245 L HN -0.076 nan 8.230 nan 0.000 0.484 246 K N 2.205 122.637 120.400 0.054 0.000 2.379 246 K HA 0.085 4.406 4.320 0.002 0.000 0.194 246 K C 0.021 176.660 176.600 0.066 0.000 1.031 246 K CA 0.457 56.786 56.287 0.069 0.000 1.037 246 K CB 0.292 32.815 32.500 0.039 0.000 0.824 246 K HN 0.735 nan 8.250 nan 0.000 0.516 247 E N -1.123 119.110 120.200 0.055 0.000 2.372 247 E HA 0.167 4.518 4.350 0.002 0.000 0.279 247 E C -1.275 175.375 176.600 0.083 0.000 0.946 247 E CA -1.009 55.434 56.400 0.070 0.000 0.769 247 E CB 0.798 30.523 29.700 0.041 0.000 1.230 247 E HN -0.139 nan 8.360 nan 0.000 0.442 248 Y N 1.622 121.927 120.300 0.008 0.000 2.480 248 Y HA 0.263 4.817 4.550 0.006 0.000 0.338 248 Y C -0.557 175.344 175.900 0.003 0.000 1.220 248 Y CA 0.740 58.844 58.100 0.006 0.000 1.430 248 Y CB 1.072 39.546 38.460 0.024 0.000 1.311 248 Y HN 0.743 nan 8.280 nan 0.000 0.575 249 D N 3.020 122.958 120.400 -0.770 0.000 2.319 249 D HA 0.088 4.729 4.640 0.002 0.000 0.237 249 D C 0.176 176.045 176.300 -0.719 0.000 1.353 249 D CA -0.456 53.229 54.000 -0.524 0.000 0.992 249 D CB -0.142 40.462 40.800 -0.327 0.000 1.368 249 D HN 0.711 nan 8.370 nan 0.000 0.564 250 H N 1.168 119.961 119.070 -0.462 0.000 2.422 250 H HA -0.168 4.389 4.556 0.001 0.000 0.298 250 H C 1.706 176.940 175.328 -0.157 0.000 1.098 250 H CA 2.299 58.206 56.048 -0.235 0.000 1.315 250 H CB -0.471 29.305 29.762 0.025 0.000 1.382 250 H HN 0.331 nan 8.280 nan 0.000 0.523 251 T N -1.807 112.294 114.554 -0.756 0.000 2.788 251 T HA -0.167 4.184 4.350 0.002 0.000 0.268 251 T C 2.128 176.712 174.700 -0.192 0.000 1.044 251 T CA 1.285 63.152 62.100 -0.389 0.000 1.139 251 T CB -0.934 67.700 68.868 -0.391 0.000 0.867 251 T HN 0.286 nan 8.240 nan 0.000 0.454 252 V N 0.402 120.178 119.914 -0.230 0.000 3.052 252 V HA 0.124 4.244 4.120 0.002 0.000 0.254 252 V C 2.428 178.450 176.094 -0.121 0.000 1.100 252 V CA 0.755 62.964 62.300 -0.151 0.000 1.112 252 V CB -0.040 31.680 31.823 -0.173 0.000 0.738 252 V HN 0.487 nan 8.190 nan 0.000 0.469 253 V N -0.158 119.662 119.914 -0.157 0.000 2.535 253 V HA 0.023 4.144 4.120 0.002 0.000 0.246 253 V C 1.061 177.179 176.094 0.041 0.000 1.045 253 V CA 1.064 63.315 62.300 -0.082 0.000 1.058 253 V CB -0.358 31.406 31.823 -0.098 0.000 0.689 253 V HN 0.618 nan 8.190 nan 0.000 0.461 254 D N 0.289 120.711 120.400 0.035 0.000 2.450 254 D HA 0.349 4.990 4.640 0.002 0.000 0.247 254 D C 1.216 177.570 176.300 0.090 0.000 1.162 254 D CA 1.389 55.432 54.000 0.072 0.000 0.879 254 D CB 0.591 41.436 40.800 0.076 0.000 1.163 254 D HN 0.375 nan 8.370 nan 0.000 0.472 255 G N 3.195 112.055 108.800 0.100 0.000 2.179 255 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 255 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 255 G C 0.347 175.282 174.900 0.058 0.000 0.977 255 G CA 0.350 45.493 45.100 0.071 0.000 0.641 255 G HN 0.811 nan 8.290 nan 0.000 0.533 256 H N 0.973 120.040 119.070 -0.004 0.000 2.722 256 H HA 0.438 4.996 4.556 0.002 0.000 0.328 256 H C 0.629 175.907 175.328 -0.083 0.000 1.067 256 H CA 0.012 56.036 56.048 -0.040 0.000 1.447 256 H CB 0.610 30.344 29.762 -0.047 0.000 1.469 256 H HN 0.414 nan 8.280 nan 0.000 0.544 257 R N 6.235 126.389 120.500 -0.578 0.000 2.221 257 R HA 0.278 4.619 4.340 0.002 0.000 0.327 257 R C -1.179 174.842 176.300 -0.464 0.000 1.033 257 R CA -0.627 55.227 56.100 -0.411 0.000 0.887 257 R CB 0.355 30.487 30.300 -0.279 0.000 1.057 257 R HN 0.484 nan 8.270 nan 0.000 0.455 258 L N 4.381 125.330 121.223 -0.455 0.000 2.322 258 L HA 0.345 4.685 4.340 0.002 0.000 0.281 258 L C -0.127 176.598 176.870 -0.241 0.000 1.014 258 L CA -0.362 54.280 54.840 -0.330 0.000 0.815 258 L CB 2.053 43.806 42.059 -0.510 0.000 1.247 258 L HN 0.931 nan 8.230 nan 0.000 0.421 259 S N 2.761 118.424 115.700 -0.061 0.000 2.593 259 S HA 0.155 4.626 4.470 0.002 0.000 0.269 259 S C 1.032 175.717 174.600 0.142 0.000 1.334 259 S CA -0.358 57.865 58.200 0.038 0.000 1.015 259 S CB 0.712 63.929 63.200 0.029 0.000 0.912 259 S HN 0.453 nan 8.310 nan 0.000 0.541 260 F N 0.878 120.741 119.950 -0.145 0.000 2.171 260 F HA 0.027 4.555 4.527 0.003 0.000 0.300 260 F C 2.520 178.086 175.800 -0.389 0.000 1.090 260 F CA 1.296 59.081 58.000 -0.359 0.000 1.293 260 F CB -0.889 37.896 39.000 -0.359 0.000 1.013 260 F HN 0.907 nan 8.300 nan 0.000 0.486 261 E N 0.238 120.482 120.200 0.073 0.000 2.038 261 E HA -0.235 4.116 4.350 0.002 0.000 0.195 261 E C 1.717 178.373 176.600 0.094 0.000 1.000 261 E CA 1.772 58.242 56.400 0.117 0.000 0.803 261 E CB -0.069 29.699 29.700 0.114 0.000 0.750 261 E HN 0.216 nan 8.360 nan 0.000 0.448 262 D N 0.032 120.476 120.400 0.073 0.000 2.144 262 D HA -0.120 4.521 4.640 0.002 0.000 0.199 262 D C 1.736 178.097 176.300 0.102 0.000 0.984 262 D CA 1.245 55.298 54.000 0.088 0.000 0.834 262 D CB -0.288 40.560 40.800 0.079 0.000 0.955 262 D HN 0.307 nan 8.370 nan 0.000 0.465 263 A N 0.119 122.973 122.820 0.057 0.000 1.898 263 A HA -0.186 4.135 4.320 0.002 0.000 0.216 263 A C 1.925 179.555 177.584 0.077 0.000 1.181 263 A CA 0.971 53.063 52.037 0.093 0.000 0.620 263 A CB -0.892 18.136 19.000 0.047 0.000 0.819 263 A HN 0.172 nan 8.150 nan 0.000 0.442 264 Y N 0.002 120.327 120.300 0.042 0.000 2.181 264 Y HA -0.052 4.498 4.550 0.001 0.000 0.288 264 Y C 2.937 178.873 175.900 0.059 0.000 1.146 264 Y CA 0.266 58.376 58.100 0.016 0.000 1.164 264 Y CB -1.102 37.362 38.460 0.007 0.000 0.982 264 Y HN 0.328 nan 8.280 nan 0.000 0.515 265 A N 0.094 123.053 122.820 0.232 0.000 1.877 265 A HA -0.161 4.160 4.320 0.002 0.000 0.216 265 A C 2.397 180.082 177.584 0.169 0.000 1.186 265 A CA 2.578 54.715 52.037 0.166 0.000 0.620 265 A CB -1.357 17.723 19.000 0.133 0.000 0.822 265 A HN 0.298 nan 8.150 nan 0.000 0.443 266 V N -1.647 118.390 119.914 0.205 0.000 2.427 266 V HA -0.180 3.941 4.120 0.002 0.000 0.248 266 V C 1.864 178.163 176.094 0.341 0.000 1.051 266 V CA 2.187 64.667 62.300 0.299 0.000 1.048 266 V CB -1.162 30.817 31.823 0.260 0.000 0.666 266 V HN 0.350 nan 8.190 nan 0.000 0.456 267 D N 0.864 121.419 120.400 0.259 0.000 2.116 267 D HA -0.208 4.433 4.640 0.002 0.000 0.193 267 D C 1.923 178.341 176.300 0.197 0.000 0.998 267 D CA 2.196 56.338 54.000 0.237 0.000 0.836 267 D CB -0.385 40.554 40.800 0.232 0.000 0.951 267 D HN 0.687 nan 8.370 nan 0.000 0.449 268 D N -0.136 120.357 120.400 0.156 0.000 2.123 268 D HA -0.066 4.575 4.640 0.002 0.000 0.200 268 D C 1.845 178.178 176.300 0.054 0.000 0.976 268 D CA 0.937 54.992 54.000 0.091 0.000 0.831 268 D CB 0.217 41.055 40.800 0.064 0.000 0.974 268 D HN -0.008 nan 8.370 nan 0.000 0.469 269 K N -0.761 119.658 120.400 0.032 0.000 2.009 269 K HA -0.145 4.176 4.320 0.002 0.000 0.210 269 K C 2.008 178.478 176.600 -0.217 0.000 1.049 269 K CA 1.308 57.519 56.287 -0.127 0.000 0.929 269 K CB -0.311 32.045 32.500 -0.241 0.000 0.714 269 K HN 0.207 nan 8.250 nan 0.000 0.440 270 F N 1.092 121.028 119.950 -0.024 0.000 2.293 270 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 270 F C 2.132 177.934 175.800 0.003 0.000 1.086 270 F CA 0.665 58.648 58.000 -0.029 0.000 1.375 270 F CB -0.205 38.762 39.000 -0.056 0.000 1.045 270 F HN 0.045 nan 8.300 nan 0.000 0.516 271 L N -0.135 121.181 121.223 0.155 0.000 1.994 271 L HA -0.124 4.217 4.340 0.002 0.000 0.208 271 L C 1.512 178.417 176.870 0.058 0.000 1.071 271 L CA 1.391 56.292 54.840 0.102 0.000 0.745 271 L CB -0.159 41.949 42.059 0.081 0.000 0.892 271 L HN 0.028 nan 8.230 nan 0.000 0.431 275 R N 0.819 121.352 120.500 0.056 0.000 2.120 275 R HA -0.021 4.320 4.340 0.002 0.000 0.234 275 R C 2.382 178.725 176.300 0.072 0.000 1.123 275 R CA 1.454 57.594 56.100 0.068 0.000 0.975 275 R CB -0.330 30.001 30.300 0.051 0.000 0.866 275 R HN 0.617 nan 8.270 nan 0.000 0.446 276 A N 1.451 124.303 122.820 0.054 0.000 1.930 276 A HA -0.178 4.143 4.320 0.002 0.000 0.217 276 A C 1.862 179.484 177.584 0.063 0.000 1.175 276 A CA 1.252 53.318 52.037 0.048 0.000 0.627 276 A CB -0.216 18.802 19.000 0.030 0.000 0.815 276 A HN 0.321 nan 8.150 nan 0.000 0.443 277 E N -0.394 119.851 120.200 0.075 0.000 2.072 277 E HA -0.161 4.189 4.350 0.002 0.000 0.191 277 E C 2.287 179.018 176.600 0.217 0.000 0.985 277 E CA 0.962 57.425 56.400 0.104 0.000 0.801 277 E CB -0.194 29.552 29.700 0.076 0.000 0.750 277 E HN 0.526 nan 8.360 nan 0.000 0.452 278 R N 0.778 121.417 120.500 0.231 0.000 2.091 278 R HA -0.092 4.249 4.340 0.002 0.000 0.238 278 R C 2.350 178.855 176.300 0.341 0.000 1.136 278 R CA 1.166 57.485 56.100 0.364 0.000 0.959 278 R CB -0.214 30.246 30.300 0.267 0.000 0.856 278 R HN 0.078 nan 8.270 nan 0.000 0.437 279 R N 0.736 121.347 120.500 0.185 0.000 2.159 279 R HA -0.140 4.201 4.340 0.002 0.000 0.237 279 R C 1.870 178.218 176.300 0.080 0.000 1.131 279 R CA 1.187 57.358 56.100 0.118 0.000 0.982 279 R CB -0.125 30.213 30.300 0.064 0.000 0.868 279 R HN 0.413 nan 8.270 nan 0.000 0.453 280 E N -0.263 119.960 120.200 0.039 0.000 2.265 280 E HA -0.165 4.186 4.350 0.002 0.000 0.196 280 E C -0.296 176.171 176.600 -0.223 0.000 0.996 280 E CA 0.796 57.115 56.400 -0.135 0.000 0.832 280 E CB 0.010 29.547 29.700 -0.272 0.000 0.756 280 E HN 0.364 nan 8.360 nan 0.000 0.491 281 Y N 1.179 121.545 120.300 0.111 0.000 2.595 281 Y HA 0.089 4.638 4.550 -0.002 0.000 0.347 281 Y C 1.031 176.973 175.900 0.069 0.000 1.025 281 Y CA -0.548 57.624 58.100 0.119 0.000 1.295 281 Y CB 0.585 39.175 38.460 0.217 0.000 1.147 281 Y HN -0.246 nan 8.280 nan 0.000 0.515 282 K N 0.490 120.960 120.400 0.117 0.000 2.442 282 K HA -0.092 4.229 4.320 0.002 0.000 0.198 282 K C 1.476 178.133 176.600 0.094 0.000 1.044 282 K CA 0.741 57.073 56.287 0.076 0.000 0.948 282 K CB -0.444 32.078 32.500 0.036 0.000 0.762 282 K HN 0.577 nan 8.250 nan 0.000 0.472 283 T N 1.361 115.999 114.554 0.140 0.000 3.007 283 T HA 0.015 4.366 4.350 0.002 0.000 0.270 283 T C 0.982 175.740 174.700 0.097 0.000 1.107 283 T CA 0.475 62.665 62.100 0.149 0.000 1.118 283 T CB -0.067 68.894 68.868 0.155 0.000 0.889 283 T HN 0.128 nan 8.240 nan 0.000 0.506 284 I N 1.810 122.422 120.570 0.069 0.000 2.337 284 I HA 0.176 4.346 4.170 0.002 0.000 0.291 284 I C 0.442 176.582 176.117 0.038 0.000 1.046 284 I CA -0.752 60.560 61.300 0.020 0.000 1.324 284 I CB 0.445 38.463 38.000 0.029 0.000 1.409 284 I HN 0.173 nan 8.210 nan 0.000 0.494 285 H N 8.890 127.913 119.070 -0.079 0.000 3.070 285 H HA 0.002 4.550 4.556 -0.014 0.000 0.313 285 H C -1.675 173.632 175.328 -0.036 0.000 0.997 285 H CA -0.581 55.428 56.048 -0.065 0.000 1.438 285 H CB 0.944 30.640 29.762 -0.110 0.000 1.455 285 H HN 0.370 nan 8.280 nan 0.000 0.575 286 P HA -0.187 nan 4.420 nan 0.000 0.218 286 P C 1.135 178.518 177.300 0.137 0.000 1.152 286 P CA 2.075 65.186 63.100 0.017 0.000 0.857 286 P CB 0.091 31.745 31.700 -0.077 0.000 0.787 287 G N -1.592 107.423 108.800 0.358 0.000 2.920 287 G HA2 -0.114 3.847 3.960 0.002 0.000 0.208 287 G HA3 -0.114 3.847 3.960 0.002 0.000 0.208 287 G C 1.421 176.353 174.900 0.054 0.000 1.159 287 G CA 0.044 45.245 45.100 0.168 0.000 0.784 287 G HN 0.267 nan 8.290 nan 0.000 0.535 288 R N -0.908 119.630 120.500 0.064 0.000 2.344 288 R HA 0.371 4.712 4.340 0.002 0.000 0.209 288 R C 2.025 178.333 176.300 0.014 0.000 0.886 288 R CA -0.364 55.734 56.100 -0.003 0.000 1.040 288 R CB 0.072 30.348 30.300 -0.040 0.000 1.114 288 R HN 0.277 nan 8.270 nan 0.000 0.547 289 I N 1.733 122.329 120.570 0.043 0.000 2.236 289 I HA -0.334 3.837 4.170 0.002 0.000 0.249 289 I C 0.772 176.919 176.117 0.050 0.000 1.102 289 I CA 1.809 63.143 61.300 0.056 0.000 1.365 289 I CB -0.085 37.957 38.000 0.069 0.000 1.051 289 I HN 0.202 nan 8.210 nan 0.000 0.420 290 D N -0.466 119.955 120.400 0.035 0.000 2.277 290 D HA -0.110 4.531 4.640 0.002 0.000 0.208 290 D C 1.689 178.003 176.300 0.023 0.000 0.962 290 D CA 1.029 55.047 54.000 0.029 0.000 0.865 290 D CB 0.056 40.868 40.800 0.019 0.000 0.939 290 D HN 0.387 nan 8.370 nan 0.000 0.510 291 V N -2.154 117.768 119.914 0.012 0.000 3.528 291 V HA 0.219 4.340 4.120 0.002 0.000 0.294 291 V C 1.652 177.749 176.094 0.005 0.000 1.404 291 V CA -0.272 62.031 62.300 0.005 0.000 1.065 291 V CB 0.125 31.940 31.823 -0.013 0.000 0.904 291 V HN 0.053 nan 8.190 nan 0.000 0.435 292 V N 2.493 122.413 119.914 0.011 0.000 2.469 292 V HA -0.094 4.027 4.120 0.002 0.000 0.251 292 V C 2.523 178.640 176.094 0.039 0.000 1.064 292 V CA 2.669 64.973 62.300 0.006 0.000 1.066 292 V CB -0.548 31.280 31.823 0.008 0.000 0.667 292 V HN 0.625 nan 8.190 nan 0.000 0.461 293 G N -0.541 108.294 108.800 0.058 0.000 2.418 293 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 293 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 293 G C 1.580 176.515 174.900 0.058 0.000 1.158 293 G CA 0.816 45.958 45.100 0.070 0.000 0.771 293 G HN 0.647 nan 8.290 nan 0.000 0.545 294 G N 0.735 109.561 108.800 0.044 0.000 2.418 294 G HA2 0.061 4.022 3.960 0.002 0.000 0.217 294 G HA3 0.061 4.022 3.960 0.002 0.000 0.217 294 G C 1.761 176.684 174.900 0.039 0.000 1.158 294 G CA 1.341 46.466 45.100 0.042 0.000 0.771 294 G HN 0.589 nan 8.290 nan 0.000 0.545 295 G N 0.971 109.784 108.800 0.022 0.000 2.408 295 G HA2 0.090 4.051 3.960 0.002 0.000 0.217 295 G HA3 0.090 4.051 3.960 0.002 0.000 0.217 295 G C 2.024 176.970 174.900 0.078 0.000 1.150 295 G CA 1.422 46.530 45.100 0.013 0.000 0.776 295 G HN 0.617 nan 8.290 nan 0.000 0.542 296 A N 0.232 123.106 122.820 0.089 0.000 1.902 296 A HA 0.053 4.374 4.320 0.002 0.000 0.217 296 A C 2.597 180.267 177.584 0.145 0.000 1.181 296 A CA 1.873 53.998 52.037 0.146 0.000 0.623 296 A CB -0.616 18.466 19.000 0.136 0.000 0.818 296 A HN 0.250 nan 8.150 nan 0.000 0.443 297 V N -0.540 119.431 119.914 0.094 0.000 2.358 297 V HA -0.201 3.920 4.120 0.002 0.000 0.246 297 V C 2.571 178.705 176.094 0.066 0.000 1.047 297 V CA 1.841 64.178 62.300 0.062 0.000 1.035 297 V CB -0.714 31.128 31.823 0.032 0.000 0.658 297 V HN 0.365 nan 8.190 nan 0.000 0.452 298 V N -0.865 119.100 119.914 0.085 0.000 2.261 298 V HA -0.311 3.810 4.120 0.002 0.000 0.246 298 V C 2.078 178.271 176.094 0.166 0.000 1.047 298 V CA 2.498 64.855 62.300 0.094 0.000 1.015 298 V CB -0.708 31.164 31.823 0.082 0.000 0.642 298 V HN 0.748 nan 8.190 nan 0.000 0.446 299 W N 0.537 121.802 121.300 -0.059 0.000 2.333 299 W HA -0.266 4.397 4.660 0.005 0.000 0.316 299 W C 2.733 179.201 176.519 -0.085 0.000 1.215 299 W CA 1.687 58.970 57.345 -0.104 0.000 1.278 299 W CB -0.127 29.256 29.460 -0.129 0.000 1.154 299 W HN 0.258 nan 8.180 nan 0.000 0.486 300 S N 0.385 116.080 115.700 -0.008 0.000 2.370 300 S HA -0.202 4.269 4.470 0.002 0.000 0.226 300 S C 1.671 176.233 174.600 -0.063 0.000 1.033 300 S CA 1.314 59.486 58.200 -0.047 0.000 1.011 300 S CB -0.303 62.943 63.200 0.077 0.000 0.852 300 S HN 0.217 nan 8.310 nan 0.000 0.457 301 R N 0.590 121.061 120.500 -0.048 0.000 2.090 301 R HA 0.105 4.446 4.340 0.002 0.000 0.228 301 R C 2.258 178.524 176.300 -0.057 0.000 1.110 301 R CA 0.670 56.738 56.100 -0.052 0.000 0.973 301 R CB -1.307 28.968 30.300 -0.041 0.000 0.869 301 R HN 0.338 nan 8.270 nan 0.000 0.440 302 V N 1.783 121.662 119.914 -0.058 0.000 2.343 302 V HA -0.196 3.924 4.120 0.002 0.000 0.247 302 V C 2.518 178.558 176.094 -0.091 0.000 1.051 302 V CA 1.449 63.732 62.300 -0.028 0.000 1.036 302 V CB -0.453 31.409 31.823 0.066 0.000 0.654 302 V HN 0.184 nan 8.190 nan 0.000 0.451 303 L N -0.080 120.929 121.223 -0.358 0.000 2.017 303 L HA -0.182 4.158 4.340 0.002 0.000 0.208 303 L C 2.723 179.585 176.870 -0.013 0.000 1.073 303 L CA 1.737 56.296 54.840 -0.467 0.000 0.745 303 L CB -0.808 40.503 42.059 -1.247 0.000 0.894 303 L HN 0.379 nan 8.230 nan 0.000 0.432 304 A N -0.415 122.438 122.820 0.054 0.000 1.930 304 A HA -0.155 4.165 4.320 0.002 0.000 0.217 304 A C 2.348 180.037 177.584 0.175 0.000 1.175 304 A CA 1.151 53.311 52.037 0.204 0.000 0.627 304 A CB -0.332 18.717 19.000 0.081 0.000 0.815 304 A HN 0.246 nan 8.150 nan 0.000 0.443 305 R N -0.525 120.051 120.500 0.127 0.000 2.115 305 R HA -0.006 4.335 4.340 0.002 0.000 0.226 305 R C 2.024 178.550 176.300 0.376 0.000 1.100 305 R CA 1.234 57.447 56.100 0.189 0.000 0.980 305 R CB -1.020 29.295 30.300 0.026 0.000 0.875 305 R HN 0.433 nan 8.270 nan 0.000 0.445 306 V N 0.516 120.637 119.914 0.344 0.000 2.453 306 V HA -0.166 3.955 4.120 0.002 0.000 0.247 306 V C 2.505 178.706 176.094 0.179 0.000 1.048 306 V CA 1.779 64.252 62.300 0.289 0.000 1.049 306 V CB -0.383 31.587 31.823 0.245 0.000 0.672 306 V HN 0.314 nan 8.190 nan 0.000 0.457 307 S N -0.171 115.664 115.700 0.226 0.000 2.348 307 S HA -0.245 4.226 4.470 0.002 0.000 0.221 307 S C 1.970 176.613 174.600 0.070 0.000 1.033 307 S CA 2.030 60.316 58.200 0.144 0.000 1.010 307 S CB -0.228 63.115 63.200 0.238 0.000 0.891 307 S HN 0.715 nan 8.310 nan 0.000 0.442 308 E N 0.747 121.011 120.200 0.108 0.000 2.085 308 E HA -0.135 4.215 4.350 0.002 0.000 0.194 308 E C 2.317 178.932 176.600 0.026 0.000 0.994 308 E CA 1.127 57.565 56.400 0.064 0.000 0.801 308 E CB -0.315 29.439 29.700 0.090 0.000 0.743 308 E HN 0.624 nan 8.360 nan 0.000 0.453 309 A N 1.200 124.051 122.820 0.051 0.000 1.969 309 A HA -0.048 4.273 4.320 0.002 0.000 0.218 309 A C 2.313 179.814 177.584 -0.139 0.000 1.169 309 A CA 1.493 53.500 52.037 -0.049 0.000 0.635 309 A CB -0.414 18.479 19.000 -0.178 0.000 0.810 309 A HN 0.291 nan 8.150 nan 0.000 0.445 310 A N -0.251 122.486 122.820 -0.138 0.000 1.872 310 A HA -0.078 4.243 4.320 0.002 0.000 0.214 310 A C 2.115 179.417 177.584 -0.469 0.000 1.187 310 A CA 1.702 53.560 52.037 -0.298 0.000 0.614 310 A CB -0.408 18.501 19.000 -0.152 0.000 0.826 310 A HN 0.481 nan 8.150 nan 0.000 0.442 311 K N -0.266 119.987 120.400 -0.245 0.000 2.147 311 K HA -0.087 4.234 4.320 0.002 0.000 0.205 311 K C 2.025 178.523 176.600 -0.171 0.000 1.049 311 K CA 1.139 57.309 56.287 -0.195 0.000 0.936 311 K CB -0.247 32.199 32.500 -0.090 0.000 0.722 311 K HN 0.392 nan 8.250 nan 0.000 0.446 312 A N 0.728 123.466 122.820 -0.136 0.000 1.968 312 A HA -0.156 4.165 4.320 0.002 0.000 0.217 312 A C 1.695 179.214 177.584 -0.109 0.000 1.169 312 A CA 1.801 53.782 52.037 -0.093 0.000 0.638 312 A CB -0.401 18.566 19.000 -0.055 0.000 0.812 312 A HN 0.530 nan 8.150 nan 0.000 0.446 313 D N -0.817 119.478 120.400 -0.175 0.000 2.120 313 D HA -0.139 4.502 4.640 0.002 0.000 0.202 313 D C 1.137 177.405 176.300 -0.053 0.000 0.972 313 D CA 1.517 55.444 54.000 -0.120 0.000 0.837 313 D CB -0.013 40.723 40.800 -0.107 0.000 0.989 313 D HN 0.713 nan 8.370 nan 0.000 0.469 314 H N -3.416 115.637 119.070 -0.028 0.000 2.777 314 H HA 0.487 5.043 4.556 0.001 0.000 0.244 314 H C 0.995 176.311 175.328 -0.021 0.000 1.185 314 H CA -0.111 55.922 56.048 -0.025 0.000 0.945 314 H CB 0.332 30.078 29.762 -0.028 0.000 1.994 314 H HN 0.124 nan 8.280 nan 0.000 0.638 315 G N 0.143 108.894 108.800 -0.081 0.000 2.168 315 G HA2 -0.344 3.617 3.960 0.002 0.000 0.257 315 G HA3 -0.344 3.617 3.960 0.002 0.000 0.257 315 G C -0.063 174.825 174.900 -0.019 0.000 0.997 315 G CA 0.595 45.673 45.100 -0.037 0.000 0.708 315 G HN 0.727 nan 8.290 nan 0.000 0.520 316 E N -0.239 119.921 120.200 -0.068 0.000 2.256 316 E HA 0.670 5.021 4.350 0.002 0.000 0.268 316 E C 0.053 176.612 176.600 -0.068 0.000 0.877 316 E CA -0.288 56.114 56.400 0.003 0.000 0.757 316 E CB 1.520 31.319 29.700 0.165 0.000 1.183 316 E HN 0.673 nan 8.360 nan 0.000 0.418 317 A N 4.912 127.697 122.820 -0.058 0.000 2.316 317 A HA 0.478 4.799 4.320 0.002 0.000 0.284 317 A C -0.121 177.385 177.584 -0.129 0.000 1.115 317 A CA -0.612 51.373 52.037 -0.086 0.000 0.812 317 A CB 0.456 19.412 19.000 -0.074 0.000 1.064 317 A HN 0.547 nan 8.150 nan 0.000 0.489 318 I N 1.808 122.265 120.570 -0.189 0.000 2.428 318 I HA 0.203 4.374 4.170 0.002 0.000 0.289 318 I C 0.018 175.635 176.117 -0.833 0.000 1.019 318 I CA -0.027 61.083 61.300 -0.317 0.000 1.351 318 I CB 1.118 39.020 38.000 -0.165 0.000 1.412 318 I HN 0.860 nan 8.210 nan 0.000 0.513 319 D N 1.893 121.835 120.400 -0.765 0.000 2.540 319 D HA 0.147 4.788 4.640 0.002 0.000 0.229 319 D C 0.217 176.176 176.300 -0.567 0.000 1.250 319 D CA -0.285 53.193 54.000 -0.870 0.000 0.817 319 D CB 0.529 41.125 40.800 -0.341 0.000 1.060 319 D HN 0.468 nan 8.370 nan 0.000 0.508 320 S N -0.731 114.755 115.700 -0.356 0.000 2.661 320 S HA 0.750 5.221 4.470 0.002 0.000 0.268 320 S C -1.455 173.392 174.600 0.412 0.000 1.162 320 S CA -1.152 57.137 58.200 0.149 0.000 0.817 320 S CB 1.132 64.325 63.200 -0.013 0.000 1.141 320 S HN 0.423 nan 8.310 nan 0.000 0.477 321 F N -1.082 119.024 119.950 0.259 0.000 2.686 321 F HA 0.863 5.390 4.527 0.001 0.000 0.311 321 F C -2.005 173.918 175.800 0.205 0.000 1.128 321 F CA -1.205 56.954 58.000 0.265 0.000 0.946 321 F CB 1.011 40.221 39.000 0.349 0.000 1.336 321 F HN 0.489 nan 8.300 nan 0.000 0.457 322 V N 2.259 122.433 119.914 0.432 0.000 2.448 322 V HA 0.791 4.912 4.120 0.002 0.000 0.295 322 V C 0.154 176.499 176.094 0.418 0.000 1.025 322 V CA -0.605 61.837 62.300 0.236 0.000 0.859 322 V CB 1.053 32.959 31.823 0.138 0.000 0.988 322 V HN 1.167 nan 8.190 nan 0.000 0.431 323 A N 3.561 126.578 122.820 0.329 0.000 2.354 323 A HA 0.746 5.067 4.320 0.002 0.000 0.269 323 A C 0.190 177.880 177.584 0.177 0.000 1.109 323 A CA -0.143 52.092 52.037 0.329 0.000 0.800 323 A CB 0.954 20.134 19.000 0.301 0.000 1.045 323 A HN 0.865 nan 8.150 nan 0.000 0.489 324 S N 0.481 116.252 115.700 0.118 0.000 2.538 324 S HA 0.402 4.873 4.470 0.002 0.000 0.288 324 S C 0.065 174.654 174.600 -0.019 0.000 1.108 324 S CA -0.533 57.711 58.200 0.072 0.000 0.971 324 S CB 1.194 64.447 63.200 0.088 0.000 1.041 324 S HN 0.638 nan 8.310 nan 0.000 0.483 325 E N 2.272 122.385 120.200 -0.145 0.000 2.489 325 E HA 0.067 4.418 4.350 0.002 0.000 0.193 325 E C -0.635 175.679 176.600 -0.476 0.000 1.057 325 E CA 0.361 56.589 56.400 -0.287 0.000 0.866 325 E CB 0.009 29.530 29.700 -0.298 0.000 0.916 325 E HN 0.640 nan 8.360 nan 0.000 0.500 326 H N -0.642 118.412 119.070 -0.026 0.000 2.595 326 H HA 0.473 5.031 4.556 0.003 0.000 0.313 326 H C 0.602 175.899 175.328 -0.052 0.000 1.023 326 H CA -0.278 55.741 56.048 -0.048 0.000 1.218 326 H CB 1.694 31.421 29.762 -0.059 0.000 1.403 326 H HN 0.057 nan 8.280 nan 0.000 0.477 327 G N 1.107 109.918 108.800 0.018 0.000 3.377 327 G HA2 0.099 4.060 3.960 0.002 0.000 0.182 327 G HA3 0.099 4.060 3.960 0.002 0.000 0.182 327 G C 0.578 175.479 174.900 0.002 0.000 1.166 327 G CA -0.557 44.544 45.100 0.002 0.000 0.771 327 G HN 0.504 nan 8.290 nan 0.000 0.701 328 L N 0.376 121.592 121.223 -0.011 0.000 2.042 328 L HA 0.093 4.434 4.340 0.002 0.000 0.210 328 L C 2.637 179.492 176.870 -0.025 0.000 1.076 328 L CA 1.661 56.494 54.840 -0.011 0.000 0.749 328 L CB -0.551 41.494 42.059 -0.023 0.000 0.893 328 L HN 0.435 nan 8.230 nan 0.000 0.432 329 L N -0.746 120.450 121.223 -0.046 0.000 1.989 329 L HA -0.301 4.040 4.340 0.002 0.000 0.211 329 L C 2.200 179.049 176.870 -0.035 0.000 1.071 329 L CA 2.110 56.914 54.840 -0.060 0.000 0.749 329 L CB -0.550 41.459 42.059 -0.083 0.000 0.890 329 L HN 0.337 nan 8.230 nan 0.000 0.431 330 D N -0.370 120.023 120.400 -0.013 0.000 2.123 330 D HA -0.175 4.466 4.640 0.002 0.000 0.196 330 D C 1.983 178.282 176.300 -0.002 0.000 0.992 330 D CA 1.399 55.401 54.000 0.002 0.000 0.833 330 D CB -0.402 40.422 40.800 0.040 0.000 0.954 330 D HN 0.467 nan 8.370 nan 0.000 0.455 331 G N 0.726 109.529 108.800 0.005 0.000 2.418 331 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 331 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 331 G C 1.498 176.413 174.900 0.024 0.000 1.158 331 G CA 0.461 45.572 45.100 0.018 0.000 0.771 331 G HN 0.155 nan 8.290 nan 0.000 0.545 332 I N 0.955 121.530 120.570 0.009 0.000 2.113 332 I HA -0.127 4.044 4.170 0.002 0.000 0.238 332 I C 2.979 179.125 176.117 0.047 0.000 1.070 332 I CA 1.099 62.404 61.300 0.008 0.000 1.332 332 I CB -1.426 36.549 38.000 -0.041 0.000 1.044 332 I HN 0.156 nan 8.210 nan 0.000 0.402 333 V N 0.859 120.790 119.914 0.029 0.000 2.490 333 V HA -0.198 3.923 4.120 0.002 0.000 0.250 333 V C 2.338 178.470 176.094 0.064 0.000 1.061 333 V CA 1.446 63.782 62.300 0.060 0.000 1.064 333 V CB -0.130 31.699 31.823 0.011 0.000 0.670 333 V HN 0.348 nan 8.190 nan 0.000 0.461 334 L N 0.036 121.278 121.223 0.031 0.000 2.068 334 L HA -0.072 4.269 4.340 0.002 0.000 0.204 334 L C 2.394 179.287 176.870 0.038 0.000 1.076 334 L CA 2.389 57.237 54.840 0.012 0.000 0.753 334 L CB -0.409 41.643 42.059 -0.011 0.000 0.910 334 L HN 0.520 nan 8.230 nan 0.000 0.439 335 D N -1.207 119.230 120.400 0.062 0.000 2.084 335 D HA -0.316 4.325 4.640 0.002 0.000 0.194 335 D C 2.071 178.444 176.300 0.121 0.000 0.990 335 D CA 1.501 55.548 54.000 0.079 0.000 0.826 335 D CB -0.199 40.652 40.800 0.085 0.000 0.971 335 D HN 0.311 nan 8.370 nan 0.000 0.453 336 Y N 0.847 121.148 120.300 0.002 0.000 2.128 336 Y HA -0.058 4.494 4.550 0.003 0.000 0.284 336 Y C 2.271 178.173 175.900 0.003 0.000 1.154 336 Y CA 2.135 60.238 58.100 0.005 0.000 1.149 336 Y CB -0.895 37.566 38.460 0.003 0.000 0.976 336 Y HN 0.056 nan 8.280 nan 0.000 0.505 337 G N 0.304 109.100 108.800 -0.007 0.000 2.514 337 G HA2 -0.303 3.658 3.960 0.002 0.000 0.217 337 G HA3 -0.303 3.658 3.960 0.002 0.000 0.217 337 G C 1.758 176.594 174.900 -0.107 0.000 1.198 337 G CA 1.154 46.192 45.100 -0.103 0.000 0.780 337 G HN 0.403 nan 8.290 nan 0.000 0.565 338 R N -0.075 120.397 120.500 -0.047 0.000 2.241 338 R HA 0.016 4.357 4.340 0.002 0.000 0.224 338 R C 2.518 178.792 176.300 -0.043 0.000 1.101 338 R CA 0.958 57.036 56.100 -0.035 0.000 0.995 338 R CB -0.159 30.135 30.300 -0.010 0.000 0.870 338 R HN 0.344 nan 8.270 nan 0.000 0.463 339 R N 0.839 121.304 120.500 -0.057 0.000 2.161 339 R HA 0.046 4.387 4.340 0.002 0.000 0.213 339 R C 1.896 178.132 176.300 -0.105 0.000 1.055 339 R CA 0.559 56.631 56.100 -0.048 0.000 0.996 339 R CB 0.087 30.393 30.300 0.010 0.000 0.901 339 R HN 0.153 nan 8.270 nan 0.000 0.456 340 L N 0.343 121.444 121.223 -0.205 0.000 2.209 340 L HA 0.018 4.359 4.340 0.002 0.000 0.207 340 L C 1.166 177.966 176.870 -0.116 0.000 1.094 340 L CA 0.504 55.216 54.840 -0.213 0.000 0.790 340 L CB 0.003 41.859 42.059 -0.338 0.000 0.932 340 L HN 0.208 nan 8.230 nan 0.000 0.447 341 L N 0.202 121.369 121.223 -0.093 0.000 2.873 341 L HA 0.027 4.367 4.340 0.002 0.000 0.252 341 L C 1.049 177.897 176.870 -0.036 0.000 1.266 341 L CA 0.201 55.009 54.840 -0.054 0.000 1.111 341 L CB -0.441 41.594 42.059 -0.040 0.000 1.440 341 L HN 0.236 nan 8.230 nan 0.000 0.427 342 A N -1.456 121.341 122.820 -0.038 0.000 2.458 342 A HA 0.168 4.489 4.320 0.002 0.000 0.152 342 A C 0.265 177.837 177.584 -0.020 0.000 1.790 342 A CA -0.069 51.955 52.037 -0.022 0.000 1.327 342 A CB 0.720 19.711 19.000 -0.016 0.000 1.572 342 A HN 0.318 nan 8.150 nan 0.000 0.416 343 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 343 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 343 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 343 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 343 Q HN 0.000 nan 8.270 nan 0.000 0.481