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 3nws_1_A DATA FIRST_RESID 13 DATA SEQUENCE KNRIFVSSSK DFEGYPSKAI VPVQFVALLT SIHLTETKCL LGFSNFERRG DATA SEQUENCE DQSQEDQYLI KLKFKDRGSE RLARITISLL CQYFDIELPD LDSXXXXXXT DATA SEQUENCE VILRDIHLER LCFSSCKALY VSKHGNYTLF LEDIKPLDLV SVISTISXXX DATA SEQUENCE XXXXXXXXSE LISECDLNNS LVDIFNNLIE MNRDEKNRFK FVKLIHYDIE DATA SEQUENCE LKKFVQDQQK VL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.621 176.600 0.035 0.000 0.988 13 K CA 0.000 56.306 56.287 0.031 0.000 0.838 13 K CB 0.000 32.522 32.500 0.036 0.000 1.064 14 N N 1.935 120.655 118.700 0.033 0.000 2.754 14 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 14 N C -0.251 175.290 175.510 0.052 0.000 1.093 14 N CA 0.889 53.960 53.050 0.035 0.000 0.699 14 N CB -1.385 37.115 38.487 0.022 0.000 1.016 14 N HN 0.304 nan 8.380 nan 0.000 0.552 15 R N 0.462 121.000 120.500 0.063 0.000 2.500 15 R HA 0.027 4.367 4.340 -0.000 0.000 0.281 15 R C 0.124 176.484 176.300 0.100 0.000 0.953 15 R CA 0.663 56.814 56.100 0.085 0.000 1.108 15 R CB 0.192 30.540 30.300 0.080 0.000 0.901 15 R HN 0.304 nan 8.270 nan 0.000 0.410 16 I N 5.183 125.824 120.570 0.119 0.000 2.377 16 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 16 I C -0.098 176.113 176.117 0.158 0.000 0.987 16 I CA -0.810 60.568 61.300 0.130 0.000 1.185 16 I CB 1.184 39.251 38.000 0.113 0.000 1.341 16 I HN 0.474 nan 8.210 nan 0.000 0.455 17 F N 6.776 126.756 119.950 0.051 0.000 2.443 17 F HA 0.379 4.906 4.527 -0.000 0.000 0.353 17 F C -0.206 175.623 175.800 0.048 0.000 1.101 17 F CA -0.005 58.026 58.000 0.052 0.000 1.226 17 F CB 0.814 39.833 39.000 0.032 0.000 1.140 17 F HN 0.047 nan 8.300 nan 0.000 0.557 18 V N 6.012 125.572 119.914 -0.591 0.000 2.444 18 V HA 0.190 4.310 4.120 -0.000 0.000 0.294 18 V C 0.123 175.992 176.094 -0.376 0.000 1.022 18 V CA -0.323 61.759 62.300 -0.363 0.000 0.850 18 V CB 1.446 33.056 31.823 -0.355 0.000 0.992 18 V HN 0.931 nan 8.190 nan 0.000 0.426 19 S N 2.269 117.934 115.700 -0.058 0.000 2.503 19 S HA 0.140 4.610 4.470 -0.000 0.000 0.217 19 S C 0.651 175.283 174.600 0.053 0.000 0.999 19 S CA 0.328 58.594 58.200 0.110 0.000 0.914 19 S CB 0.375 63.690 63.200 0.191 0.000 0.782 19 S HN 0.708 nan 8.310 nan 0.000 0.520 20 S N 0.343 116.002 115.700 -0.069 0.000 2.537 20 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 20 S C 0.708 175.092 174.600 -0.360 0.000 1.142 20 S CA -0.267 57.845 58.200 -0.147 0.000 0.870 20 S CB 1.500 64.624 63.200 -0.126 0.000 1.112 20 S HN 0.165 nan 8.310 nan 0.000 0.466 21 S N 3.236 118.621 115.700 -0.525 0.000 2.515 21 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 21 S C 1.286 175.697 174.600 -0.314 0.000 0.987 21 S CA 0.558 58.444 58.200 -0.524 0.000 0.936 21 S CB -0.406 62.394 63.200 -0.667 0.000 0.766 21 S HN 0.733 nan 8.310 nan 0.000 0.528 22 K N 1.332 121.570 120.400 -0.270 0.000 2.147 22 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 22 K C 1.437 177.913 176.600 -0.206 0.000 1.049 22 K CA 1.398 57.584 56.287 -0.169 0.000 0.936 22 K CB -0.318 32.111 32.500 -0.119 0.000 0.722 22 K HN 0.281 nan 8.250 nan 0.000 0.446 23 D N 0.616 120.814 120.400 -0.338 0.000 2.220 23 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 23 D C 1.325 177.382 176.300 -0.405 0.000 1.001 23 D CA 1.264 55.056 54.000 -0.346 0.000 0.875 23 D CB -0.276 40.239 40.800 -0.476 0.000 0.921 23 D HN 0.237 nan 8.370 nan 0.000 0.454 24 F N 0.792 120.441 119.950 -0.500 0.000 2.502 24 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 24 F C 2.265 177.864 175.800 -0.335 0.000 1.111 24 F CA 0.270 57.782 58.000 -0.814 0.000 1.445 24 F CB -0.026 38.344 39.000 -1.050 0.000 1.081 24 F HN -0.054 nan 8.300 nan 0.000 0.558 25 E N 0.279 120.480 120.200 0.002 0.000 2.038 25 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 25 E C 2.029 178.687 176.600 0.097 0.000 1.000 25 E CA 1.123 57.565 56.400 0.071 0.000 0.803 25 E CB -0.449 29.278 29.700 0.046 0.000 0.750 25 E HN 0.348 nan 8.360 nan 0.000 0.448 26 G N 0.013 108.871 108.800 0.095 0.000 3.639 26 G HA2 0.104 4.064 3.960 -0.000 0.000 0.279 26 G HA3 0.104 4.064 3.960 -0.000 0.000 0.279 26 G C -0.645 174.329 174.900 0.123 0.000 1.312 26 G CA -0.221 44.931 45.100 0.087 0.000 1.355 26 G HN -0.009 nan 8.290 nan 0.000 0.595 27 Y N 0.239 120.481 120.300 -0.096 0.000 2.453 27 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 27 Y C -1.721 174.166 175.900 -0.021 0.000 1.186 27 Y CA -2.588 55.413 58.100 -0.165 0.000 1.200 27 Y CB 1.324 39.487 38.460 -0.496 0.000 1.247 27 Y HN 0.052 nan 8.280 nan 0.000 0.482 28 P HA -0.015 nan 4.420 nan 0.000 0.267 28 P C 0.283 177.704 177.300 0.201 0.000 1.201 28 P CA 0.259 63.421 63.100 0.104 0.000 0.775 28 P CB 0.588 32.338 31.700 0.082 0.000 0.854 29 S N 0.447 116.226 115.700 0.132 0.000 2.593 29 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 29 S C 0.664 175.314 174.600 0.084 0.000 0.966 29 S CA 0.314 58.588 58.200 0.124 0.000 0.914 29 S CB -0.283 62.963 63.200 0.076 0.000 0.776 29 S HN 0.486 nan 8.310 nan 0.000 0.523 30 K N 0.567 121.019 120.400 0.086 0.000 2.987 30 K HA 0.572 4.892 4.320 -0.000 0.000 0.224 30 K C -1.318 175.325 176.600 0.071 0.000 1.209 30 K CA 0.080 56.390 56.287 0.038 0.000 0.971 30 K CB 0.917 33.410 32.500 -0.011 0.000 1.252 30 K HN 0.342 nan 8.250 nan 0.000 0.580 31 A N 2.642 125.538 122.820 0.126 0.000 2.588 31 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 31 A C -1.406 176.283 177.584 0.174 0.000 1.136 31 A CA -0.751 51.374 52.037 0.146 0.000 0.681 31 A CB 1.050 20.153 19.000 0.171 0.000 1.282 31 A HN 0.406 nan 8.150 nan 0.000 0.421 32 I N 1.026 121.692 120.570 0.160 0.000 2.355 32 I HA 0.498 4.668 4.170 -0.000 0.000 0.288 32 I C -1.060 175.187 176.117 0.216 0.000 0.999 32 I CA -0.718 60.692 61.300 0.183 0.000 1.163 32 I CB 1.681 39.757 38.000 0.126 0.000 1.316 32 I HN 0.269 nan 8.210 nan 0.000 0.454 33 V N 8.265 128.368 119.914 0.316 0.000 2.525 33 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 33 V C -2.363 173.893 176.094 0.270 0.000 1.034 33 V CA -1.626 60.839 62.300 0.274 0.000 0.863 33 V CB 2.053 34.052 31.823 0.292 0.000 0.999 33 V HN 0.546 nan 8.190 nan 0.000 0.423 34 P HA 0.374 nan 4.420 nan 0.000 0.287 34 P C -0.650 176.759 177.300 0.181 0.000 1.294 34 P CA -0.025 63.178 63.100 0.171 0.000 0.776 34 P CB 1.766 33.537 31.700 0.118 0.000 0.889 35 V N 1.077 121.112 119.914 0.203 0.000 3.158 35 V HA 0.712 4.832 4.120 -0.000 0.000 0.315 35 V C -0.865 175.298 176.094 0.114 0.000 1.148 35 V CA -0.969 61.450 62.300 0.197 0.000 1.042 35 V CB 2.079 34.093 31.823 0.318 0.000 1.101 35 V HN 0.550 nan 8.190 nan 0.000 0.448 36 Q N 0.867 120.684 119.800 0.028 0.000 2.309 36 Q HA 0.685 5.025 4.340 -0.000 0.000 0.273 36 Q C -1.988 173.785 176.000 -0.378 0.000 1.040 36 Q CA -0.608 55.119 55.803 -0.127 0.000 0.834 36 Q CB 2.633 31.363 28.738 -0.014 0.000 1.345 36 Q HN 0.960 nan 8.270 nan 0.000 0.414 37 F N -0.304 119.342 119.950 -0.506 0.000 2.662 37 F HA 0.816 5.343 4.527 0.000 0.000 0.312 37 F C -1.819 173.738 175.800 -0.405 0.000 1.113 37 F CA -1.036 56.558 58.000 -0.676 0.000 0.951 37 F CB 1.147 39.689 39.000 -0.762 0.000 1.344 37 F HN 0.133 nan 8.300 nan 0.000 0.462 38 V N 1.972 121.862 119.914 -0.040 0.000 2.409 38 V HA 0.886 5.005 4.120 -0.000 0.000 0.290 38 V C -0.364 175.838 176.094 0.180 0.000 1.017 38 V CA -0.085 62.254 62.300 0.065 0.000 0.841 38 V CB 0.602 32.572 31.823 0.246 0.000 1.003 38 V HN 1.281 nan 8.190 nan 0.000 0.426 39 A N 4.915 127.827 122.820 0.154 0.000 2.583 39 A HA 0.917 5.237 4.320 -0.000 0.000 0.289 39 A C -1.252 176.459 177.584 0.211 0.000 1.151 39 A CA -0.754 51.420 52.037 0.230 0.000 0.695 39 A CB 1.416 20.603 19.000 0.311 0.000 1.290 39 A HN 0.669 nan 8.150 nan 0.000 0.419 40 L N 0.857 122.124 121.223 0.073 0.000 2.350 40 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 40 L C -0.207 176.703 176.870 0.065 0.000 1.099 40 L CA -0.717 54.073 54.840 -0.083 0.000 0.808 40 L CB 1.067 42.996 42.059 -0.216 0.000 1.149 40 L HN 0.688 nan 8.230 nan 0.000 0.442 41 L N 2.796 123.968 121.223 -0.086 0.000 2.410 41 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 41 L C 0.999 177.711 176.870 -0.263 0.000 1.144 41 L CA 0.846 55.446 54.840 -0.400 0.000 0.863 41 L CB 0.985 42.804 42.059 -0.400 0.000 1.140 41 L HN 0.831 nan 8.230 nan 0.000 0.463 42 T N -1.047 113.351 114.554 -0.260 0.000 2.964 42 T HA 0.308 4.658 4.350 -0.000 0.000 0.249 42 T C 0.375 175.039 174.700 -0.059 0.000 1.000 42 T CA 0.400 62.471 62.100 -0.048 0.000 0.992 42 T CB -0.055 68.818 68.868 0.007 0.000 1.087 42 T HN 0.663 nan 8.240 nan 0.000 0.489 43 S N 0.347 115.955 115.700 -0.153 0.000 2.537 43 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 43 S C -1.443 173.053 174.600 -0.174 0.000 1.142 43 S CA -1.065 57.052 58.200 -0.138 0.000 0.870 43 S CB 1.534 64.713 63.200 -0.036 0.000 1.112 43 S HN 0.336 nan 8.310 nan 0.000 0.466 44 I N 2.567 123.006 120.570 -0.218 0.000 2.509 44 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 44 I C -0.671 175.258 176.117 -0.315 0.000 1.020 44 I CA -0.614 60.595 61.300 -0.152 0.000 1.088 44 I CB 1.872 39.819 38.000 -0.089 0.000 1.267 44 I HN 0.662 nan 8.210 nan 0.000 0.430 45 H N 6.010 125.090 119.070 0.017 0.000 2.609 45 H HA 0.490 5.046 4.556 -0.000 0.000 0.344 45 H C -1.409 173.955 175.328 0.060 0.000 1.040 45 H CA -0.792 55.275 56.048 0.032 0.000 1.216 45 H CB 3.032 32.809 29.762 0.025 0.000 1.529 45 H HN 0.293 nan 8.280 nan 0.000 0.519 46 L N 3.461 124.777 121.223 0.156 0.000 2.343 46 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 46 L C 0.158 177.120 176.870 0.153 0.000 0.996 46 L CA -0.210 54.721 54.840 0.152 0.000 0.831 46 L CB 1.493 43.602 42.059 0.084 0.000 1.232 46 L HN 0.791 nan 8.230 nan 0.000 0.413 47 T N -0.503 114.168 114.554 0.195 0.000 2.804 47 T HA 0.415 4.764 4.350 -0.000 0.000 0.272 47 T C 0.789 175.625 174.700 0.228 0.000 0.986 47 T CA -0.459 61.738 62.100 0.162 0.000 0.999 47 T CB 0.797 69.731 68.868 0.111 0.000 1.307 47 T HN 0.575 nan 8.240 nan 0.000 0.586 48 E N -0.278 120.022 120.200 0.166 0.000 2.160 48 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 48 E C 1.507 178.275 176.600 0.281 0.000 0.991 48 E CA 1.563 58.075 56.400 0.186 0.000 0.810 48 E CB -0.022 29.738 29.700 0.101 0.000 0.742 48 E HN 0.710 nan 8.360 nan 0.000 0.466 49 T N -1.193 113.439 114.554 0.130 0.000 2.986 49 T HA 0.128 4.478 4.350 -0.000 0.000 0.264 49 T C -0.012 174.370 174.700 -0.530 0.000 0.964 49 T CA -0.188 61.789 62.100 -0.204 0.000 0.895 49 T CB 0.445 69.215 68.868 -0.164 0.000 1.163 49 T HN -0.158 nan 8.240 nan 0.000 0.517 50 K N 0.355 120.704 120.400 -0.085 0.000 2.395 50 K HA 0.670 4.990 4.320 -0.000 0.000 0.247 50 K C -1.667 175.101 176.600 0.280 0.000 0.973 50 K CA -0.785 55.485 56.287 -0.027 0.000 0.828 50 K CB 2.230 34.709 32.500 -0.035 0.000 1.272 50 K HN 0.048 nan 8.250 nan 0.000 0.439 51 C N 3.514 122.973 119.300 0.264 0.000 2.679 51 C HA 0.467 4.927 4.460 -0.000 0.000 0.354 51 C C -1.878 173.229 174.990 0.195 0.000 1.067 51 C CA -0.698 58.486 59.018 0.278 0.000 1.317 51 C CB -0.350 27.602 27.740 0.354 0.000 1.843 51 C HN 0.507 nan 8.230 nan 0.000 0.459 52 L N 6.180 127.508 121.223 0.175 0.000 2.365 52 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 52 L C -0.327 176.632 176.870 0.148 0.000 1.000 52 L CA -0.529 54.401 54.840 0.149 0.000 0.819 52 L CB 1.601 43.726 42.059 0.110 0.000 1.284 52 L HN 0.617 nan 8.230 nan 0.000 0.418 53 L N 2.017 123.321 121.223 0.135 0.000 2.341 53 L HA 0.767 5.107 4.340 -0.000 0.000 0.278 53 L C 0.501 177.389 176.870 0.031 0.000 1.005 53 L CA -0.526 54.338 54.840 0.040 0.000 0.818 53 L CB 2.085 44.215 42.059 0.119 0.000 1.259 53 L HN 0.707 nan 8.230 nan 0.000 0.418 54 G N 1.938 110.655 108.800 -0.138 0.000 2.388 54 G HA2 0.744 4.704 3.960 -0.000 0.000 0.330 54 G HA3 0.744 4.704 3.960 -0.000 0.000 0.330 54 G C -1.361 173.364 174.900 -0.292 0.000 1.142 54 G CA -0.230 44.837 45.100 -0.056 0.000 0.908 54 G HN 0.293 nan 8.290 nan 0.000 0.473 55 F N -0.045 119.959 119.950 0.091 0.000 2.603 55 F HA 0.752 5.279 4.527 -0.000 0.000 0.317 55 F C 0.349 176.158 175.800 0.014 0.000 1.066 55 F CA -0.735 57.317 58.000 0.087 0.000 0.941 55 F CB 2.961 42.102 39.000 0.235 0.000 1.291 55 F HN 0.550 nan 8.300 nan 0.000 0.472 56 S N 0.454 116.177 115.700 0.038 0.000 2.541 56 S HA 0.335 4.805 4.470 -0.000 0.000 0.271 56 S C -0.355 174.049 174.600 -0.328 0.000 1.133 56 S CA -0.695 57.314 58.200 -0.319 0.000 0.876 56 S CB 1.150 63.762 63.200 -0.980 0.000 1.105 56 S HN 0.725 nan 8.310 nan 0.000 0.470 57 N N 2.115 120.687 118.700 -0.214 0.000 2.282 57 N HA 0.179 4.919 4.740 -0.000 0.000 0.185 57 N C 0.307 175.814 175.510 -0.004 0.000 1.099 57 N CA 0.256 53.286 53.050 -0.033 0.000 0.878 57 N CB -0.748 37.816 38.487 0.129 0.000 0.993 57 N HN 0.680 nan 8.380 nan 0.000 0.481 58 F N -0.365 119.548 119.950 -0.061 0.000 2.988 58 F HA -0.227 4.300 4.527 -0.000 0.000 0.287 58 F C -0.214 175.553 175.800 -0.056 0.000 0.781 58 F CA 0.302 58.240 58.000 -0.103 0.000 1.221 58 F CB -2.240 36.650 39.000 -0.183 0.000 1.392 58 F HN 0.033 nan 8.300 nan 0.000 0.425 59 E N 1.240 121.483 120.200 0.072 0.000 2.608 59 E HA -0.035 4.315 4.350 -0.000 0.000 0.259 59 E C 0.588 177.213 176.600 0.041 0.000 0.951 59 E CA 0.096 56.526 56.400 0.050 0.000 0.945 59 E CB 0.329 30.032 29.700 0.006 0.000 0.916 59 E HN 0.181 nan 8.360 nan 0.000 0.477 60 R N 3.941 124.468 120.500 0.044 0.000 2.637 60 R HA -0.061 4.279 4.340 -0.000 0.000 0.331 60 R C 1.028 177.335 176.300 0.012 0.000 1.166 60 R CA 0.247 56.366 56.100 0.031 0.000 0.993 60 R CB 0.082 30.400 30.300 0.031 0.000 1.012 60 R HN 0.429 nan 8.270 nan 0.000 0.461 61 R N 0.903 121.404 120.500 0.001 0.000 2.093 61 R HA 0.034 4.373 4.340 -0.000 0.000 0.224 61 R C 1.096 177.392 176.300 -0.007 0.000 1.101 61 R CA 0.989 57.081 56.100 -0.014 0.000 0.979 61 R CB 0.279 30.561 30.300 -0.032 0.000 0.877 61 R HN 0.716 nan 8.270 nan 0.000 0.441 62 G N -0.730 108.070 108.800 0.000 0.000 2.325 62 G HA2 0.047 4.007 3.960 -0.000 0.000 0.295 62 G HA3 0.047 4.007 3.960 -0.000 0.000 0.295 62 G C -1.357 173.551 174.900 0.014 0.000 1.274 62 G CA -0.216 44.889 45.100 0.008 0.000 0.857 62 G HN 0.035 nan 8.290 nan 0.000 0.499 63 D N -0.133 120.281 120.400 0.023 0.000 2.708 63 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 63 D C 1.107 177.417 176.300 0.017 0.000 1.146 63 D CA 2.099 56.112 54.000 0.021 0.000 0.662 63 D CB -0.754 40.056 40.800 0.017 0.000 1.059 63 D HN 0.883 nan 8.370 nan 0.000 0.428 64 Q N -2.868 116.943 119.800 0.018 0.000 2.378 64 Q HA 0.144 4.484 4.340 -0.000 0.000 0.184 64 Q C -0.324 175.684 176.000 0.013 0.000 0.715 64 Q CA -0.403 55.407 55.803 0.012 0.000 0.903 64 Q CB 0.490 29.231 28.738 0.004 0.000 1.266 64 Q HN 0.087 nan 8.270 nan 0.000 0.415 65 S N 1.075 116.780 115.700 0.009 0.000 2.423 65 S HA 0.334 4.804 4.470 -0.000 0.000 0.213 65 S C -0.403 174.190 174.600 -0.012 0.000 1.131 65 S CA -0.468 57.733 58.200 0.001 0.000 1.155 65 S CB 1.404 64.596 63.200 -0.015 0.000 1.202 65 S HN 0.269 nan 8.310 nan 0.000 0.441 66 Q N 0.580 120.390 119.800 0.016 0.000 2.422 66 Q HA 0.123 4.463 4.340 -0.000 0.000 0.255 66 Q C -0.386 175.536 176.000 -0.131 0.000 0.864 66 Q CA 0.347 56.162 55.803 0.019 0.000 0.968 66 Q CB 0.538 29.394 28.738 0.197 0.000 1.130 66 Q HN 0.566 nan 8.270 nan 0.000 0.556 67 E N 1.288 121.458 120.200 -0.050 0.000 2.314 67 E HA 0.114 4.464 4.350 -0.000 0.000 0.262 67 E C -0.343 176.167 176.600 -0.149 0.000 1.093 67 E CA -0.297 56.004 56.400 -0.165 0.000 0.908 67 E CB 0.401 30.126 29.700 0.042 0.000 1.091 67 E HN -0.020 nan 8.360 nan 0.000 0.425 68 D N 0.589 120.902 120.400 -0.146 0.000 2.870 68 D HA -0.209 4.431 4.640 -0.000 0.000 0.228 68 D C 0.518 176.767 176.300 -0.086 0.000 1.147 68 D CA 0.818 54.782 54.000 -0.059 0.000 0.757 68 D CB -1.238 39.549 40.800 -0.023 0.000 1.091 68 D HN 0.603 nan 8.370 nan 0.000 0.429 69 Q N -1.128 118.570 119.800 -0.171 0.000 2.096 69 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 69 Q C 0.373 176.188 176.000 -0.308 0.000 0.982 69 Q CA 1.236 56.865 55.803 -0.289 0.000 0.850 69 Q CB -0.014 28.453 28.738 -0.451 0.000 0.901 69 Q HN 0.535 nan 8.270 nan 0.000 0.422 70 Y N 0.141 120.385 120.300 -0.094 0.000 2.335 70 Y HA 0.405 4.956 4.550 0.000 0.000 0.339 70 Y C -0.380 175.537 175.900 0.029 0.000 0.987 70 Y CA -0.638 57.400 58.100 -0.102 0.000 1.140 70 Y CB 0.876 39.134 38.460 -0.337 0.000 1.173 70 Y HN -0.031 nan 8.280 nan 0.000 0.486 71 L N 5.486 126.775 121.223 0.111 0.000 2.296 71 L HA 0.501 4.841 4.340 -0.000 0.000 0.286 71 L C -0.915 176.006 176.870 0.085 0.000 1.023 71 L CA -0.682 54.208 54.840 0.082 0.000 0.812 71 L CB 0.973 43.007 42.059 -0.042 0.000 1.223 71 L HN 0.522 nan 8.230 nan 0.000 0.421 72 I N 3.281 123.958 120.570 0.179 0.000 2.382 72 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 72 I C -0.067 176.124 176.117 0.124 0.000 1.002 72 I CA -0.738 60.660 61.300 0.164 0.000 1.135 72 I CB 1.154 39.344 38.000 0.318 0.000 1.288 72 I HN 0.536 nan 8.210 nan 0.000 0.448 73 K N 6.352 126.776 120.400 0.040 0.000 2.322 73 K HA 0.410 4.730 4.320 -0.000 0.000 0.283 73 K C -0.426 176.322 176.600 0.247 0.000 1.042 73 K CA -0.417 55.937 56.287 0.112 0.000 0.958 73 K CB 1.457 33.999 32.500 0.069 0.000 0.984 73 K HN 0.514 nan 8.250 nan 0.000 0.473 74 L N 4.421 125.786 121.223 0.237 0.000 2.353 74 L HA 0.239 4.579 4.340 -0.000 0.000 0.269 74 L C 0.399 177.441 176.870 0.286 0.000 1.085 74 L CA -0.422 54.572 54.840 0.256 0.000 0.938 74 L CB 0.077 42.270 42.059 0.222 0.000 1.312 74 L HN 0.401 nan 8.230 nan 0.000 0.429 75 K N 3.351 123.900 120.400 0.248 0.000 2.412 75 K HA 0.292 4.612 4.320 -0.000 0.000 0.281 75 K C -0.528 176.192 176.600 0.200 0.000 1.027 75 K CA 0.174 56.554 56.287 0.155 0.000 0.989 75 K CB 0.596 33.153 32.500 0.095 0.000 0.935 75 K HN 0.324 nan 8.250 nan 0.000 0.475 76 F N 0.747 120.719 119.950 0.037 0.000 2.620 76 F HA 0.514 5.041 4.527 0.001 0.000 0.320 76 F C 0.268 176.076 175.800 0.014 0.000 1.069 76 F CA -0.894 57.117 58.000 0.019 0.000 0.953 76 F CB 1.447 40.461 39.000 0.023 0.000 1.322 76 F HN 0.344 nan 8.300 nan 0.000 0.479 77 K N -0.708 119.801 120.400 0.181 0.000 2.890 77 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 77 K C -0.757 175.925 176.600 0.137 0.000 1.592 77 K CA 0.090 56.416 56.287 0.066 0.000 1.197 77 K CB -0.088 32.423 32.500 0.019 0.000 1.913 77 K HN 0.731 nan 8.250 nan 0.000 0.550 78 D N 0.666 121.147 120.400 0.135 0.000 2.506 78 D HA 0.154 4.794 4.640 -0.000 0.000 0.272 78 D C 0.842 177.213 176.300 0.119 0.000 1.214 78 D CA -0.524 53.539 54.000 0.104 0.000 1.067 78 D CB 0.625 41.461 40.800 0.061 0.000 1.117 78 D HN -0.131 nan 8.370 nan 0.000 0.578 79 R N -0.540 120.000 120.500 0.067 0.000 2.092 79 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 79 R C 2.124 178.426 176.300 0.003 0.000 1.119 79 R CA 1.189 57.309 56.100 0.034 0.000 0.970 79 R CB -0.594 29.718 30.300 0.021 0.000 0.864 79 R HN 0.677 nan 8.270 nan 0.000 0.440 80 G N 1.003 109.811 108.800 0.014 0.000 2.421 80 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 80 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 80 G C 1.567 176.464 174.900 -0.005 0.000 1.171 80 G CA 1.045 46.146 45.100 0.002 0.000 0.775 80 G HN 0.435 nan 8.290 nan 0.000 0.543 81 S N 0.452 116.170 115.700 0.029 0.000 2.382 81 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 81 S C 2.029 176.596 174.600 -0.055 0.000 1.027 81 S CA 1.615 59.843 58.200 0.047 0.000 0.991 81 S CB -0.285 62.998 63.200 0.138 0.000 0.823 81 S HN 0.605 nan 8.310 nan 0.000 0.469 82 E N 1.668 121.774 120.200 -0.156 0.000 2.077 82 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 82 E C 2.357 178.719 176.600 -0.397 0.000 0.989 82 E CA 0.790 56.813 56.400 -0.627 0.000 0.800 82 E CB -0.132 29.289 29.700 -0.465 0.000 0.746 82 E HN 0.517 nan 8.360 nan 0.000 0.452 83 R N 0.101 120.486 120.500 -0.193 0.000 2.091 83 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 83 R C 2.616 178.853 176.300 -0.106 0.000 1.136 83 R CA 1.409 57.434 56.100 -0.125 0.000 0.959 83 R CB -0.293 29.966 30.300 -0.068 0.000 0.856 83 R HN 0.291 nan 8.270 nan 0.000 0.437 84 L N -0.197 120.974 121.223 -0.086 0.000 2.093 84 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 84 L C 2.645 179.487 176.870 -0.047 0.000 1.085 84 L CA 1.055 55.868 54.840 -0.046 0.000 0.755 84 L CB -0.505 41.545 42.059 -0.014 0.000 0.904 84 L HN 0.261 nan 8.230 nan 0.000 0.435 85 A N -0.316 122.447 122.820 -0.096 0.000 1.883 85 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 85 A C 2.411 179.949 177.584 -0.077 0.000 1.186 85 A CA 1.450 53.441 52.037 -0.077 0.000 0.624 85 A CB -0.461 18.440 19.000 -0.165 0.000 0.822 85 A HN 0.202 nan 8.150 nan 0.000 0.444 86 R N 0.019 120.440 120.500 -0.131 0.000 2.073 86 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 86 R C 1.960 178.238 176.300 -0.037 0.000 1.134 86 R CA 1.768 57.818 56.100 -0.084 0.000 0.952 86 R CB -0.977 29.263 30.300 -0.100 0.000 0.850 86 R HN 0.649 nan 8.270 nan 0.000 0.433 87 I N 0.103 120.652 120.570 -0.036 0.000 2.208 87 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 87 I C 2.143 178.263 176.117 0.005 0.000 1.097 87 I CA 1.718 63.010 61.300 -0.013 0.000 1.363 87 I CB -0.559 37.433 38.000 -0.014 0.000 1.051 87 I HN 0.146 nan 8.210 nan 0.000 0.413 88 T N 1.336 115.896 114.554 0.010 0.000 2.622 88 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 88 T C 1.965 176.692 174.700 0.045 0.000 1.047 88 T CA 1.371 63.490 62.100 0.032 0.000 1.159 88 T CB -0.209 68.687 68.868 0.046 0.000 0.863 88 T HN 0.076 nan 8.240 nan 0.000 0.422 89 I N 1.457 122.052 120.570 0.042 0.000 2.113 89 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 89 I C 2.740 178.886 176.117 0.049 0.000 1.064 89 I CA 1.251 62.581 61.300 0.050 0.000 1.320 89 I CB -1.689 36.331 38.000 0.034 0.000 1.028 89 I HN 0.235 nan 8.210 nan 0.000 0.406 90 S N 0.409 116.127 115.700 0.031 0.000 2.351 90 S HA -0.175 4.295 4.470 -0.000 0.000 0.220 90 S C 2.186 176.810 174.600 0.040 0.000 1.035 90 S CA 1.473 59.690 58.200 0.030 0.000 1.031 90 S CB -0.373 62.836 63.200 0.014 0.000 0.928 90 S HN 0.382 nan 8.310 nan 0.000 0.433 91 L N 0.651 121.896 121.223 0.036 0.000 2.012 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 91 L C 2.514 179.415 176.870 0.052 0.000 1.073 91 L CA 0.923 55.786 54.840 0.039 0.000 0.748 91 L CB -0.540 41.538 42.059 0.031 0.000 0.891 91 L HN 0.336 nan 8.230 nan 0.000 0.431 92 L N -0.466 120.793 121.223 0.059 0.000 1.989 92 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 92 L C 2.612 179.561 176.870 0.131 0.000 1.071 92 L CA 1.792 56.675 54.840 0.071 0.000 0.749 92 L CB -0.794 41.344 42.059 0.132 0.000 0.890 92 L HN 0.312 nan 8.230 nan 0.000 0.431 93 C N -1.124 118.263 119.300 0.144 0.000 2.413 93 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 93 C C 2.803 177.881 174.990 0.147 0.000 1.248 93 C CA 1.069 60.187 59.018 0.166 0.000 1.742 93 C CB -0.819 26.984 27.740 0.104 0.000 2.017 93 C HN 0.616 nan 8.230 nan 0.000 0.481 94 Q N -1.111 118.744 119.800 0.091 0.000 2.084 94 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 94 Q C 2.003 178.033 176.000 0.051 0.000 0.978 94 Q CA 1.754 57.593 55.803 0.060 0.000 0.844 94 Q CB -0.309 28.448 28.738 0.031 0.000 0.898 94 Q HN 0.854 nan 8.270 nan 0.000 0.426 95 Y N -0.825 119.400 120.300 -0.124 0.000 2.224 95 Y HA -0.218 4.332 4.550 -0.000 0.000 0.289 95 Y C 1.026 176.775 175.900 -0.252 0.000 1.146 95 Y CA 1.359 59.304 58.100 -0.259 0.000 1.182 95 Y CB 0.101 38.292 38.460 -0.449 0.000 0.983 95 Y HN 0.109 nan 8.280 nan 0.000 0.524 96 F N 0.341 120.478 119.950 0.312 0.000 2.732 96 F HA 0.081 4.609 4.527 0.000 0.000 0.303 96 F C 0.221 176.105 175.800 0.139 0.000 1.110 96 F CA 0.087 58.223 58.000 0.226 0.000 1.355 96 F CB 0.217 39.319 39.000 0.170 0.000 1.081 96 F HN 0.007 nan 8.300 nan 0.000 0.565 97 D N 0.579 121.123 120.400 0.239 0.000 3.041 97 D HA -0.199 4.441 4.640 -0.000 0.000 0.220 97 D C -0.035 176.354 176.300 0.148 0.000 1.157 97 D CA 0.644 54.738 54.000 0.157 0.000 0.876 97 D CB -1.702 39.187 40.800 0.148 0.000 1.107 97 D HN 0.261 nan 8.370 nan 0.000 0.422 98 I N 1.813 122.482 120.570 0.166 0.000 2.396 98 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 98 I C 1.165 177.329 176.117 0.079 0.000 1.056 98 I CA -0.106 61.264 61.300 0.118 0.000 1.365 98 I CB 0.554 38.628 38.000 0.122 0.000 1.407 98 I HN -0.128 nan 8.210 nan 0.000 0.509 99 E N 6.839 127.072 120.200 0.056 0.000 2.316 99 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 99 E C -0.890 175.727 176.600 0.028 0.000 1.029 99 E CA -0.631 55.793 56.400 0.039 0.000 0.871 99 E CB 1.802 31.521 29.700 0.031 0.000 1.022 99 E HN 0.243 nan 8.360 nan 0.000 0.418 100 L N 3.562 124.799 121.223 0.024 0.000 2.341 100 L HA 0.417 4.757 4.340 -0.000 0.000 0.267 100 L C -2.290 174.587 176.870 0.012 0.000 1.009 100 L CA -2.191 52.660 54.840 0.017 0.000 0.819 100 L CB 1.384 43.456 42.059 0.021 0.000 1.323 100 L HN 0.447 nan 8.230 nan 0.000 0.425 101 P HA 0.093 nan 4.420 nan 0.000 0.271 101 P C -0.801 176.503 177.300 0.006 0.000 1.216 101 P CA -0.334 62.770 63.100 0.007 0.000 0.776 101 P CB 0.474 32.177 31.700 0.006 0.000 0.881 102 D N 1.722 122.125 120.400 0.005 0.000 2.472 102 D HA -0.089 4.551 4.640 -0.000 0.000 0.237 102 D C 1.186 177.487 176.300 0.001 0.000 1.141 102 D CA -0.210 53.792 54.000 0.004 0.000 0.875 102 D CB 0.976 41.778 40.800 0.004 0.000 1.192 102 D HN 0.304 nan 8.370 nan 0.000 0.450 103 L N 3.825 125.047 121.223 -0.001 0.000 2.042 103 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 103 L C 0.895 177.763 176.870 -0.004 0.000 1.076 103 L CA 1.628 56.465 54.840 -0.005 0.000 0.749 103 L CB -0.229 41.825 42.059 -0.008 0.000 0.893 103 L HN 0.294 nan 8.230 nan 0.000 0.432 104 D N 1.287 121.686 120.400 -0.002 0.000 2.982 104 D HA 0.085 4.725 4.640 -0.000 0.000 0.238 104 D C 0.812 177.113 176.300 0.001 0.000 1.168 104 D CA 0.794 54.794 54.000 -0.001 0.000 0.947 104 D CB -0.739 40.061 40.800 -0.000 0.000 1.147 104 D HN 0.494 nan 8.370 nan 0.000 0.450 113 V N 2.623 122.559 119.914 0.037 0.000 2.531 113 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 113 V C -0.915 175.172 176.094 -0.011 0.000 1.034 113 V CA -0.860 61.444 62.300 0.007 0.000 0.865 113 V CB 1.646 33.469 31.823 0.001 0.000 0.995 113 V HN 0.876 nan 8.190 nan 0.000 0.424 114 I N 6.508 127.052 120.570 -0.044 0.000 2.448 114 I HA 0.518 4.688 4.170 -0.000 0.000 0.281 114 I C -0.661 175.356 176.117 -0.166 0.000 1.027 114 I CA -0.345 60.886 61.300 -0.114 0.000 1.111 114 I CB 1.444 39.446 38.000 0.002 0.000 1.236 114 I HN 0.413 nan 8.210 nan 0.000 0.452 115 L N 6.680 127.724 121.223 -0.297 0.000 2.376 115 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 115 L C -0.045 176.696 176.870 -0.216 0.000 0.987 115 L CA -0.533 54.193 54.840 -0.190 0.000 0.828 115 L CB 2.178 44.158 42.059 -0.133 0.000 1.249 115 L HN 0.483 nan 8.230 nan 0.000 0.409 116 R N 1.654 122.089 120.500 -0.108 0.000 2.854 116 R HA 0.430 4.770 4.340 -0.000 0.000 0.271 116 R C -0.869 175.424 176.300 -0.012 0.000 0.996 116 R CA -1.001 55.074 56.100 -0.042 0.000 0.961 116 R CB 1.501 31.810 30.300 0.016 0.000 1.182 116 R HN 0.576 nan 8.270 nan 0.000 0.479 117 D N 1.187 121.621 120.400 0.057 0.000 2.708 117 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 117 D C 0.803 177.054 176.300 -0.082 0.000 1.146 117 D CA 0.694 54.728 54.000 0.057 0.000 0.662 117 D CB -0.816 39.958 40.800 -0.043 0.000 1.059 117 D HN 0.574 nan 8.370 nan 0.000 0.428 118 I N 0.063 120.639 120.570 0.010 0.000 2.335 118 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 118 I C 2.331 178.432 176.117 -0.026 0.000 1.129 118 I CA 1.660 62.941 61.300 -0.031 0.000 1.402 118 I CB -0.309 37.663 38.000 -0.047 0.000 1.069 118 I HN 0.348 nan 8.210 nan 0.000 0.424 119 H N -0.024 119.044 119.070 -0.003 0.000 2.560 119 H HA -0.039 4.517 4.556 -0.000 0.000 0.283 119 H C 1.846 177.248 175.328 0.123 0.000 1.028 119 H CA 0.801 56.861 56.048 0.020 0.000 1.221 119 H CB -0.464 29.294 29.762 -0.007 0.000 1.363 119 H HN 0.314 nan 8.280 nan 0.000 0.594 120 L N -0.036 120.939 121.223 -0.414 0.000 2.376 120 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 120 L C 1.685 178.471 176.870 -0.139 0.000 1.133 120 L CA 1.150 55.837 54.840 -0.256 0.000 0.816 120 L CB -0.042 41.844 42.059 -0.287 0.000 0.933 120 L HN 0.512 nan 8.230 nan 0.000 0.449 121 E N -0.922 119.231 120.200 -0.079 0.000 2.441 121 E HA 0.211 4.561 4.350 -0.000 0.000 0.207 121 E C 0.164 176.760 176.600 -0.005 0.000 0.803 121 E CA 0.008 56.369 56.400 -0.065 0.000 1.240 121 E CB 1.053 30.728 29.700 -0.042 0.000 1.233 121 E HN 0.296 nan 8.360 nan 0.000 0.590 122 R N 0.962 121.521 120.500 0.099 0.000 2.621 122 R HA 0.484 4.824 4.340 -0.000 0.000 0.284 122 R C -0.863 175.585 176.300 0.246 0.000 0.998 122 R CA -0.504 55.775 56.100 0.298 0.000 0.895 122 R CB 2.083 32.507 30.300 0.207 0.000 1.195 122 R HN -0.092 nan 8.270 nan 0.000 0.450 123 L N 2.697 124.167 121.223 0.411 0.000 2.261 123 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 123 L C -0.419 176.349 176.870 -0.170 0.000 1.059 123 L CA -0.584 54.278 54.840 0.037 0.000 0.816 123 L CB 1.064 43.211 42.059 0.148 0.000 1.191 123 L HN 0.706 nan 8.230 nan 0.000 0.431 124 C N 3.784 122.817 119.300 -0.445 0.000 2.717 124 C HA 0.341 4.801 4.460 -0.000 0.000 0.306 124 C C 0.380 175.069 174.990 -0.502 0.000 1.225 124 C CA -1.134 57.355 59.018 -0.882 0.000 1.658 124 C CB -1.441 25.407 27.740 -1.488 0.000 1.714 124 C HN 0.473 nan 8.230 nan 0.000 0.463 125 F N 1.965 121.863 119.950 -0.086 0.000 2.607 125 F HA 0.226 4.753 4.527 -0.000 0.000 0.374 125 F C 1.116 177.010 175.800 0.157 0.000 1.104 125 F CA 1.247 59.283 58.000 0.061 0.000 1.296 125 F CB 0.535 39.590 39.000 0.090 0.000 1.085 125 F HN 0.376 nan 8.300 nan 0.000 0.584 126 S N 1.239 117.122 115.700 0.304 0.000 2.540 126 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 126 S C -0.811 173.771 174.600 -0.031 0.000 1.123 126 S CA -0.949 57.359 58.200 0.179 0.000 0.907 126 S CB 1.910 65.255 63.200 0.243 0.000 1.081 126 S HN 0.565 nan 8.310 nan 0.000 0.476 127 S N 1.272 116.915 115.700 -0.095 0.000 2.442 127 S HA 0.623 5.093 4.470 -0.000 0.000 0.297 127 S C -0.709 173.661 174.600 -0.384 0.000 1.131 127 S CA -0.369 57.700 58.200 -0.219 0.000 1.092 127 S CB -0.212 62.938 63.200 -0.083 0.000 0.998 127 S HN 0.794 nan 8.310 nan 0.000 0.478 128 C N 5.193 124.068 119.300 -0.708 0.000 2.441 128 C HA 0.562 5.022 4.460 -0.000 0.000 0.318 128 C C -0.414 174.222 174.990 -0.591 0.000 1.222 128 C CA -1.012 57.529 59.018 -0.794 0.000 1.474 128 C CB 1.274 28.122 27.740 -1.485 0.000 2.125 128 C HN 0.845 nan 8.230 nan 0.000 0.479 129 K N 2.283 122.507 120.400 -0.295 0.000 2.240 129 K HA 0.736 5.056 4.320 -0.000 0.000 0.271 129 K C -0.315 176.256 176.600 -0.049 0.000 1.018 129 K CA 0.077 56.283 56.287 -0.134 0.000 0.874 129 K CB 1.729 34.193 32.500 -0.059 0.000 1.098 129 K HN 0.798 nan 8.250 nan 0.000 0.458 130 A N 3.545 126.393 122.820 0.046 0.000 2.435 130 A HA 0.705 5.024 4.320 -0.000 0.000 0.296 130 A C -1.070 176.618 177.584 0.173 0.000 1.147 130 A CA -0.876 51.243 52.037 0.136 0.000 0.775 130 A CB 0.958 20.086 19.000 0.214 0.000 1.340 130 A HN 0.640 nan 8.150 nan 0.000 0.427 131 L N 1.059 122.401 121.223 0.199 0.000 2.295 131 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 131 L C -0.769 176.228 176.870 0.211 0.000 1.035 131 L CA -0.519 54.455 54.840 0.224 0.000 0.806 131 L CB 1.380 43.576 42.059 0.230 0.000 1.214 131 L HN 0.794 nan 8.230 nan 0.000 0.426 132 Y N 4.051 124.397 120.300 0.077 0.000 2.327 132 Y HA 0.563 5.113 4.550 -0.000 0.000 0.336 132 Y C -0.786 175.145 175.900 0.053 0.000 1.035 132 Y CA -0.668 57.410 58.100 -0.036 0.000 1.165 132 Y CB 1.220 39.633 38.460 -0.079 0.000 1.181 132 Y HN 0.231 nan 8.280 nan 0.000 0.494 133 V N 6.580 126.235 119.914 -0.432 0.000 2.385 133 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 133 V C -0.716 175.139 176.094 -0.399 0.000 1.012 133 V CA -0.674 61.494 62.300 -0.221 0.000 0.832 133 V CB 0.886 32.748 31.823 0.066 0.000 1.028 133 V HN 0.869 nan 8.190 nan 0.000 0.436 134 S N 3.864 119.344 115.700 -0.367 0.000 2.508 134 S HA 0.922 5.391 4.470 -0.000 0.000 0.284 134 S C -0.635 173.921 174.600 -0.074 0.000 1.192 134 S CA -0.789 57.291 58.200 -0.200 0.000 1.070 134 S CB 2.219 65.414 63.200 -0.008 0.000 1.004 134 S HN 0.597 nan 8.310 nan 0.000 0.493 135 K N 0.459 120.813 120.400 -0.077 0.000 2.587 135 K HA 0.368 4.688 4.320 -0.000 0.000 0.276 135 K C -1.182 175.350 176.600 -0.113 0.000 0.956 135 K CA -0.646 55.532 56.287 -0.181 0.000 0.857 135 K CB 0.748 33.124 32.500 -0.207 0.000 1.431 135 K HN 0.751 nan 8.250 nan 0.000 0.420 136 H N 0.856 119.933 119.070 0.011 0.000 2.506 136 H HA -0.227 4.329 4.556 -0.000 0.000 0.323 136 H C 0.861 176.192 175.328 0.005 0.000 1.076 136 H CA 1.429 57.480 56.048 0.005 0.000 1.108 136 H CB -1.384 28.374 29.762 -0.007 0.000 1.569 136 H HN 1.093 nan 8.280 nan 0.000 0.399 137 G N -0.099 108.747 108.800 0.077 0.000 2.196 137 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.268 137 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.268 137 G C 0.269 175.211 174.900 0.070 0.000 0.975 137 G CA 0.725 45.868 45.100 0.071 0.000 0.648 137 G HN 0.657 nan 8.290 nan 0.000 0.538 138 N N -1.054 117.677 118.700 0.052 0.000 2.380 138 N HA 0.660 5.400 4.740 -0.000 0.000 0.290 138 N C -1.033 174.469 175.510 -0.013 0.000 1.236 138 N CA -0.239 52.813 53.050 0.004 0.000 0.780 138 N CB 2.032 40.481 38.487 -0.064 0.000 1.438 138 N HN 0.410 nan 8.380 nan 0.000 0.491 139 Y N -1.636 118.536 120.300 -0.214 0.000 2.545 139 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 139 Y C -0.662 174.976 175.900 -0.437 0.000 1.002 139 Y CA -0.812 57.032 58.100 -0.425 0.000 1.039 139 Y CB 1.547 39.641 38.460 -0.611 0.000 1.271 139 Y HN 0.420 nan 8.280 nan 0.000 0.467 140 T N 1.760 116.060 114.554 -0.422 0.000 2.903 140 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 140 T C -1.631 172.733 174.700 -0.561 0.000 1.093 140 T CA -0.885 60.887 62.100 -0.548 0.000 1.002 140 T CB 1.340 69.835 68.868 -0.623 0.000 1.127 140 T HN 0.835 nan 8.240 nan 0.000 0.488 141 L N 2.976 123.897 121.223 -0.503 0.000 2.287 141 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 141 L C -0.887 175.774 176.870 -0.349 0.000 1.022 141 L CA -0.862 53.786 54.840 -0.320 0.000 0.814 141 L CB 0.979 42.969 42.059 -0.115 0.000 1.217 141 L HN 0.646 nan 8.230 nan 0.000 0.420 142 F N 3.705 123.678 119.950 0.038 0.000 2.385 142 F HA 0.317 4.844 4.527 0.000 0.000 0.360 142 F C 0.478 176.319 175.800 0.069 0.000 1.122 142 F CA -0.714 57.316 58.000 0.051 0.000 1.090 142 F CB 1.221 40.241 39.000 0.034 0.000 1.150 142 F HN 0.301 nan 8.300 nan 0.000 0.472 143 L N 4.068 125.444 121.223 0.254 0.000 2.559 143 L HA -0.037 4.303 4.340 -0.000 0.000 0.282 143 L C 0.578 177.529 176.870 0.134 0.000 1.232 143 L CA 1.006 55.945 54.840 0.164 0.000 0.885 143 L CB 0.869 43.024 42.059 0.160 0.000 1.131 143 L HN 0.843 nan 8.230 nan 0.000 0.498 144 E N 1.461 121.706 120.200 0.076 0.000 2.399 144 E HA 0.120 4.470 4.350 -0.000 0.000 0.206 144 E C -0.627 175.987 176.600 0.023 0.000 0.812 144 E CA -0.183 56.250 56.400 0.054 0.000 1.138 144 E CB 0.996 30.727 29.700 0.053 0.000 1.140 144 E HN 0.548 nan 8.360 nan 0.000 0.536 145 D N -0.255 120.140 120.400 -0.009 0.000 2.602 145 D HA 0.480 5.120 4.640 -0.000 0.000 0.236 145 D C -1.712 174.547 176.300 -0.069 0.000 1.209 145 D CA -0.640 53.343 54.000 -0.028 0.000 0.831 145 D CB 2.529 43.310 40.800 -0.033 0.000 1.478 145 D HN -0.016 nan 8.370 nan 0.000 0.438 146 I N 0.876 121.411 120.570 -0.059 0.000 2.644 146 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 146 I C -1.631 174.435 176.117 -0.085 0.000 1.180 146 I CA -0.570 60.679 61.300 -0.085 0.000 1.040 146 I CB 1.574 39.562 38.000 -0.020 0.000 1.255 146 I HN 0.173 nan 8.210 nan 0.000 0.422 147 K N 8.881 129.218 120.400 -0.105 0.000 2.473 147 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 147 K C -2.657 173.862 176.600 -0.134 0.000 1.011 147 K CA -1.804 54.414 56.287 -0.116 0.000 0.984 147 K CB 1.116 33.568 32.500 -0.080 0.000 1.250 147 K HN 0.244 nan 8.250 nan 0.000 0.454 148 P HA 0.015 nan 4.420 nan 0.000 0.268 148 P C -0.936 176.156 177.300 -0.347 0.000 1.204 148 P CA 0.092 62.966 63.100 -0.377 0.000 0.768 148 P CB 0.586 31.473 31.700 -1.355 0.000 0.842 149 L N 2.540 123.801 121.223 0.063 0.000 2.329 149 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 149 L C 0.405 177.430 176.870 0.258 0.000 1.014 149 L CA -0.782 54.131 54.840 0.123 0.000 0.814 149 L CB 1.651 43.804 42.059 0.157 0.000 1.257 149 L HN 0.249 nan 8.230 nan 0.000 0.424 150 D N 1.056 121.582 120.400 0.211 0.000 2.304 150 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 150 D C 1.038 177.432 176.300 0.156 0.000 1.107 150 D CA -0.167 53.982 54.000 0.247 0.000 0.885 150 D CB 1.350 42.267 40.800 0.194 0.000 1.192 150 D HN 0.410 nan 8.370 nan 0.000 0.436 151 L N 3.553 124.883 121.223 0.178 0.000 1.990 151 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 151 L C 2.066 178.938 176.870 0.004 0.000 1.072 151 L CA 1.381 56.293 54.840 0.119 0.000 0.755 151 L CB -0.319 41.807 42.059 0.111 0.000 0.889 151 L HN 0.498 nan 8.230 nan 0.000 0.432 152 V N -2.407 117.508 119.914 0.001 0.000 2.453 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 152 V C 2.406 178.455 176.094 -0.076 0.000 1.068 152 V CA 2.068 64.340 62.300 -0.048 0.000 1.070 152 V CB -1.056 30.754 31.823 -0.021 0.000 0.664 152 V HN 0.385 nan 8.190 nan 0.000 0.461 153 S N 0.253 115.928 115.700 -0.041 0.000 2.387 153 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 153 S C 2.013 176.553 174.600 -0.100 0.000 1.026 153 S CA 1.289 59.460 58.200 -0.049 0.000 0.972 153 S CB -0.111 63.085 63.200 -0.006 0.000 0.814 153 S HN 0.444 nan 8.310 nan 0.000 0.477 154 V N 2.177 122.006 119.914 -0.142 0.000 2.427 154 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 154 V C 2.029 177.944 176.094 -0.299 0.000 1.051 154 V CA 1.353 63.505 62.300 -0.247 0.000 1.048 154 V CB -0.698 30.825 31.823 -0.500 0.000 0.666 154 V HN 0.434 nan 8.190 nan 0.000 0.456 155 I N -0.342 119.994 120.570 -0.389 0.000 2.315 155 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 155 I C 2.666 178.570 176.117 -0.355 0.000 1.117 155 I CA 1.650 62.533 61.300 -0.695 0.000 1.404 155 I CB -0.345 37.236 38.000 -0.698 0.000 1.071 155 I HN 0.250 nan 8.210 nan 0.000 0.419 156 S N -0.189 115.394 115.700 -0.195 0.000 2.371 156 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 156 S C 2.094 176.656 174.600 -0.063 0.000 1.029 156 S CA 1.943 60.083 58.200 -0.099 0.000 0.978 156 S CB -0.210 62.948 63.200 -0.069 0.000 0.833 156 S HN 0.403 nan 8.310 nan 0.000 0.466 157 T N 2.410 116.922 114.554 -0.070 0.000 2.684 157 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 157 T C 1.518 176.210 174.700 -0.013 0.000 1.036 157 T CA 1.396 63.472 62.100 -0.040 0.000 1.148 157 T CB -0.384 68.457 68.868 -0.045 0.000 0.863 157 T HN 0.398 nan 8.240 nan 0.000 0.436 158 I N 1.283 121.849 120.570 -0.007 0.000 3.164 158 I HA -0.045 4.124 4.170 -0.000 0.000 0.278 158 I C 0.851 177.023 176.117 0.092 0.000 1.320 158 I CA 0.072 61.416 61.300 0.073 0.000 1.422 158 I CB -0.301 37.808 38.000 0.181 0.000 1.066 158 I HN 0.086 nan 8.210 nan 0.000 0.503 172 E N 2.404 122.620 120.200 0.027 0.000 2.222 172 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 172 E C 0.758 177.372 176.600 0.024 0.000 0.982 172 E CA -0.648 55.770 56.400 0.029 0.000 0.842 172 E CB 1.116 30.841 29.700 0.042 0.000 1.144 172 E HN 0.641 nan 8.360 nan 0.000 0.397 173 L N 1.349 122.583 121.223 0.019 0.000 2.549 173 L HA -0.018 4.322 4.340 -0.000 0.000 0.229 173 L C 1.392 178.272 176.870 0.017 0.000 1.158 173 L CA 0.841 55.688 54.840 0.012 0.000 0.842 173 L CB -0.110 41.954 42.059 0.007 0.000 0.952 173 L HN 0.405 nan 8.230 nan 0.000 0.452 174 I N -1.878 118.712 120.570 0.033 0.000 3.914 174 I HA 0.088 4.258 4.170 -0.000 0.000 0.333 174 I C 0.092 176.261 176.117 0.087 0.000 1.449 174 I CA 0.085 61.415 61.300 0.050 0.000 1.135 174 I CB 0.130 38.162 38.000 0.053 0.000 1.073 174 I HN -0.032 nan 8.210 nan 0.000 0.401 175 S N 0.856 116.591 115.700 0.060 0.000 2.552 175 S HA 0.403 4.873 4.470 -0.000 0.000 0.314 175 S C 0.198 174.767 174.600 -0.052 0.000 1.099 175 S CA -0.696 57.525 58.200 0.036 0.000 1.070 175 S CB 2.179 65.427 63.200 0.079 0.000 0.998 175 S HN 0.179 nan 8.310 nan 0.000 0.474 176 E N 0.912 121.034 120.200 -0.130 0.000 3.523 176 E HA 0.101 4.451 4.350 -0.000 0.000 0.526 176 E C 0.660 177.163 176.600 -0.162 0.000 0.298 176 E CA -0.118 56.205 56.400 -0.128 0.000 3.069 176 E CB 0.132 29.759 29.700 -0.123 0.000 2.322 176 E HN 0.772 nan 8.360 nan 0.000 0.415 177 C N 0.580 119.781 119.300 -0.164 0.000 2.306 177 C HA 0.347 4.807 4.460 -0.000 0.000 0.341 177 C C 0.761 175.609 174.990 -0.236 0.000 1.381 177 C CA -0.849 58.074 59.018 -0.158 0.000 1.784 177 C CB -1.222 26.460 27.740 -0.096 0.000 2.555 177 C HN 0.367 nan 8.230 nan 0.000 0.565 178 D N 0.765 120.889 120.400 -0.460 0.000 2.224 178 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 178 D C 1.978 177.995 176.300 -0.472 0.000 0.965 178 D CA 0.738 54.306 54.000 -0.721 0.000 0.852 178 D CB 0.081 39.739 40.800 -1.904 0.000 0.947 178 D HN 0.556 nan 8.370 nan 0.000 0.494 179 L N 1.813 122.843 121.223 -0.322 0.000 1.963 179 L HA -0.260 4.080 4.340 -0.000 0.000 0.220 179 L C 2.080 178.959 176.870 0.014 0.000 1.076 179 L CA 1.712 56.528 54.840 -0.040 0.000 0.772 179 L CB -0.613 41.431 42.059 -0.024 0.000 0.892 179 L HN 0.021 nan 8.230 nan 0.000 0.435 180 N N -0.240 118.447 118.700 -0.022 0.000 2.043 180 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 180 N C 1.588 177.129 175.510 0.051 0.000 1.037 180 N CA 2.411 55.470 53.050 0.015 0.000 0.851 180 N CB -0.434 38.050 38.487 -0.005 0.000 1.027 180 N HN 0.574 nan 8.380 nan 0.000 0.422 181 N N -0.041 118.671 118.700 0.020 0.000 2.036 181 N HA -0.126 4.614 4.740 -0.000 0.000 0.195 181 N C 1.928 177.512 175.510 0.123 0.000 1.037 181 N CA 1.646 54.728 53.050 0.054 0.000 0.855 181 N CB -0.220 38.277 38.487 0.017 0.000 1.033 181 N HN 0.159 nan 8.380 nan 0.000 0.423 182 S N 0.752 116.547 115.700 0.159 0.000 2.370 182 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 182 S C 1.981 176.736 174.600 0.257 0.000 1.033 182 S CA 0.847 59.196 58.200 0.248 0.000 1.011 182 S CB -0.246 63.181 63.200 0.377 0.000 0.852 182 S HN 0.214 nan 8.310 nan 0.000 0.457 183 L N 0.704 122.064 121.223 0.228 0.000 2.046 183 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 183 L C 2.339 179.421 176.870 0.353 0.000 1.077 183 L CA 0.842 55.839 54.840 0.261 0.000 0.747 183 L CB -0.798 41.328 42.059 0.112 0.000 0.896 183 L HN 0.187 nan 8.230 nan 0.000 0.432 184 V N 0.088 120.163 119.914 0.268 0.000 2.255 184 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 184 V C 2.224 178.488 176.094 0.283 0.000 1.051 184 V CA 2.118 64.578 62.300 0.267 0.000 1.018 184 V CB -0.565 31.353 31.823 0.159 0.000 0.641 184 V HN 0.444 nan 8.190 nan 0.000 0.445 185 D N 0.050 120.587 120.400 0.228 0.000 2.106 185 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 185 D C 2.020 178.468 176.300 0.247 0.000 0.997 185 D CA 1.693 55.817 54.000 0.207 0.000 0.834 185 D CB -0.411 40.495 40.800 0.176 0.000 0.956 185 D HN 0.419 nan 8.370 nan 0.000 0.448 186 I N 0.003 120.746 120.570 0.288 0.000 2.118 186 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 186 I C 2.266 178.554 176.117 0.286 0.000 1.070 186 I CA 0.969 62.438 61.300 0.281 0.000 1.327 186 I CB -0.257 37.947 38.000 0.339 0.000 1.034 186 I HN -0.109 nan 8.210 nan 0.000 0.405 187 F N 1.411 121.580 119.950 0.366 0.000 2.161 187 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 187 F C 2.401 178.362 175.800 0.267 0.000 1.089 187 F CA 1.539 59.769 58.000 0.383 0.000 1.282 187 F CB -0.673 38.589 39.000 0.437 0.000 1.010 187 F HN 0.145 nan 8.300 nan 0.000 0.485 188 N N 0.267 119.199 118.700 0.386 0.000 2.166 188 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 188 N C 1.519 177.145 175.510 0.194 0.000 1.019 188 N CA 1.195 54.392 53.050 0.246 0.000 0.856 188 N CB -0.637 37.956 38.487 0.176 0.000 0.993 188 N HN 0.312 nan 8.380 nan 0.000 0.426 189 N N 0.948 119.749 118.700 0.168 0.000 2.142 189 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 189 N C 1.901 177.403 175.510 -0.013 0.000 1.023 189 N CA 0.546 53.649 53.050 0.089 0.000 0.852 189 N CB -0.339 38.220 38.487 0.120 0.000 0.998 189 N HN 0.290 nan 8.380 nan 0.000 0.424 190 L N 0.588 121.794 121.223 -0.028 0.000 2.093 190 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 190 L C 2.213 179.103 176.870 0.033 0.000 1.085 190 L CA 0.607 55.289 54.840 -0.264 0.000 0.755 190 L CB -0.356 41.541 42.059 -0.270 0.000 0.904 190 L HN 0.048 nan 8.230 nan 0.000 0.435 191 I N -0.211 120.580 120.570 0.369 0.000 2.163 191 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 191 I C 2.756 179.008 176.117 0.225 0.000 1.085 191 I CA 1.426 63.001 61.300 0.459 0.000 1.347 191 I CB -0.229 38.000 38.000 0.383 0.000 1.044 191 I HN 0.302 nan 8.210 nan 0.000 0.408 192 E N 0.517 120.797 120.200 0.132 0.000 2.077 192 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 192 E C 2.335 178.957 176.600 0.038 0.000 0.989 192 E CA 1.355 57.801 56.400 0.077 0.000 0.800 192 E CB -0.034 29.701 29.700 0.058 0.000 0.746 192 E HN 0.431 nan 8.360 nan 0.000 0.452 193 M N 0.459 120.048 119.600 -0.019 0.000 2.159 193 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 193 M C 2.041 178.372 176.300 0.051 0.000 1.063 193 M CA 1.584 56.852 55.300 -0.052 0.000 1.110 193 M CB -0.212 32.223 32.600 -0.275 0.000 1.374 193 M HN 0.058 nan 8.290 nan 0.000 0.411 194 N N 0.873 119.624 118.700 0.084 0.000 2.171 194 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 194 N C 1.610 177.131 175.510 0.018 0.000 1.021 194 N CA 1.179 54.239 53.050 0.017 0.000 0.854 194 N CB -0.066 38.361 38.487 -0.101 0.000 0.994 194 N HN 0.335 nan 8.380 nan 0.000 0.426 195 R N -0.765 119.774 120.500 0.064 0.000 2.323 195 R HA 0.069 4.409 4.340 -0.000 0.000 0.198 195 R C -0.417 175.900 176.300 0.028 0.000 0.988 195 R CA 0.211 56.341 56.100 0.050 0.000 1.041 195 R CB -0.292 30.051 30.300 0.070 0.000 0.926 195 R HN 0.119 nan 8.270 nan 0.000 0.476 196 D N 1.989 122.401 120.400 0.021 0.000 2.339 196 D HA 0.018 4.658 4.640 -0.000 0.000 0.241 196 D C 0.135 176.435 176.300 0.000 0.000 1.183 196 D CA -0.081 53.926 54.000 0.012 0.000 0.859 196 D CB 1.113 41.919 40.800 0.010 0.000 1.067 196 D HN 0.221 nan 8.370 nan 0.000 0.484 197 E N 2.345 122.545 120.200 -0.001 0.000 2.265 197 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 197 E C 0.980 177.575 176.600 -0.009 0.000 0.996 197 E CA 0.876 57.271 56.400 -0.008 0.000 0.832 197 E CB 0.358 30.055 29.700 -0.005 0.000 0.756 197 E HN 0.465 nan 8.360 nan 0.000 0.491 198 K N 0.283 120.681 120.400 -0.003 0.000 2.379 198 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 198 K C 0.674 177.275 176.600 0.001 0.000 1.031 198 K CA -0.095 56.192 56.287 -0.001 0.000 1.037 198 K CB 0.274 32.776 32.500 0.003 0.000 0.824 198 K HN -0.085 nan 8.250 nan 0.000 0.516 199 N N 1.312 120.013 118.700 0.001 0.000 2.419 199 N HA 0.114 4.854 4.740 -0.000 0.000 0.277 199 N C 0.136 175.648 175.510 0.003 0.000 1.006 199 N CA -0.123 52.933 53.050 0.009 0.000 0.923 199 N CB 1.038 39.529 38.487 0.007 0.000 1.140 199 N HN -0.055 nan 8.380 nan 0.000 0.488 200 R N 1.830 122.335 120.500 0.007 0.000 2.293 200 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 200 R C 0.402 176.668 176.300 -0.056 0.000 1.091 200 R CA 0.539 56.621 56.100 -0.029 0.000 1.004 200 R CB -0.171 30.112 30.300 -0.030 0.000 0.865 200 R HN 0.418 nan 8.270 nan 0.000 0.469 201 F N 2.322 122.174 119.950 -0.164 0.000 2.467 201 F HA 0.166 4.692 4.527 -0.000 0.000 0.362 201 F C -0.191 175.448 175.800 -0.268 0.000 1.090 201 F CA -0.022 57.837 58.000 -0.235 0.000 1.202 201 F CB 0.459 39.299 39.000 -0.267 0.000 1.113 201 F HN -0.284 nan 8.300 nan 0.000 0.541 202 K N 6.609 126.330 120.400 -1.131 0.000 2.482 202 K HA 0.230 4.549 4.320 -0.000 0.000 0.251 202 K C 0.264 176.127 176.600 -1.227 0.000 0.936 202 K CA -0.684 55.015 56.287 -0.981 0.000 0.791 202 K CB 1.728 33.942 32.500 -0.477 0.000 1.213 202 K HN 0.612 nan 8.250 nan 0.000 0.428 203 F N 0.498 119.962 119.950 -0.811 0.000 2.126 203 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 203 F C 2.244 177.548 175.800 -0.826 0.000 1.096 203 F CA 1.018 58.687 58.000 -0.552 0.000 1.255 203 F CB 0.085 38.992 39.000 -0.155 0.000 0.997 203 F HN 0.380 nan 8.300 nan 0.000 0.479 204 V N 0.701 120.180 119.914 -0.725 0.000 2.515 204 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 204 V C 1.906 177.677 176.094 -0.540 0.000 1.058 204 V CA 1.802 63.494 62.300 -1.013 0.000 1.064 204 V CB -0.336 31.179 31.823 -0.514 0.000 0.675 204 V HN 0.273 nan 8.190 nan 0.000 0.461 205 K N -0.007 120.145 120.400 -0.413 0.000 2.555 205 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 205 K C 0.492 176.942 176.600 -0.251 0.000 1.032 205 K CA 0.098 56.217 56.287 -0.281 0.000 1.004 205 K CB -0.162 32.171 32.500 -0.279 0.000 0.804 205 K HN 0.406 nan 8.250 nan 0.000 0.496 206 L N 2.324 123.371 121.223 -0.292 0.000 2.433 206 L HA 0.042 4.382 4.340 -0.000 0.000 0.275 206 L C 1.726 178.449 176.870 -0.245 0.000 1.128 206 L CA -0.271 54.392 54.840 -0.295 0.000 0.875 206 L CB 0.271 42.144 42.059 -0.310 0.000 1.171 206 L HN 0.093 nan 8.230 nan 0.000 0.463 207 I N 2.089 122.539 120.570 -0.200 0.000 2.191 207 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 207 I C 1.728 177.853 176.117 0.013 0.000 1.061 207 I CA 1.942 63.204 61.300 -0.063 0.000 1.329 207 I CB -0.675 37.329 38.000 0.007 0.000 1.024 207 I HN 0.857 nan 8.210 nan 0.000 0.423 208 H N -2.296 116.873 119.070 0.165 0.000 2.519 208 H HA 0.177 4.733 4.556 -0.000 0.000 0.289 208 H C 0.320 175.781 175.328 0.222 0.000 1.040 208 H CA -0.817 55.334 56.048 0.171 0.000 1.165 208 H CB -1.042 28.824 29.762 0.174 0.000 1.462 208 H HN 0.202 nan 8.280 nan 0.000 0.555 209 Y N 2.012 122.329 120.300 0.029 0.000 2.805 209 Y HA 0.175 4.725 4.550 -0.000 0.000 0.337 209 Y C -0.157 175.807 175.900 0.107 0.000 1.252 209 Y CA 0.132 58.282 58.100 0.082 0.000 1.515 209 Y CB 0.231 38.707 38.460 0.027 0.000 1.305 209 Y HN 0.518 nan 8.280 nan 0.000 0.600 210 D N 2.882 123.006 120.400 -0.461 0.000 2.717 210 D HA 0.242 4.882 4.640 -0.000 0.000 0.223 210 D C 0.126 176.218 176.300 -0.346 0.000 1.240 210 D CA -0.503 53.365 54.000 -0.221 0.000 0.801 210 D CB 1.045 41.851 40.800 0.011 0.000 1.556 210 D HN 0.246 nan 8.370 nan 0.000 0.462 211 I N 1.702 122.160 120.570 -0.188 0.000 2.252 211 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 211 I C 1.936 177.998 176.117 -0.092 0.000 1.102 211 I CA 1.171 62.382 61.300 -0.148 0.000 1.385 211 I CB -0.426 37.525 38.000 -0.082 0.000 1.064 211 I HN 0.476 nan 8.210 nan 0.000 0.414 212 E N 0.379 120.548 120.200 -0.052 0.000 2.153 212 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 212 E C 2.267 178.882 176.600 0.026 0.000 0.988 212 E CA 0.852 57.245 56.400 -0.012 0.000 0.811 212 E CB -0.273 29.421 29.700 -0.010 0.000 0.746 212 E HN 0.404 nan 8.360 nan 0.000 0.466 213 L N 0.284 121.525 121.223 0.030 0.000 2.131 213 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 213 L C 2.272 179.199 176.870 0.094 0.000 1.087 213 L CA 1.056 55.973 54.840 0.129 0.000 0.767 213 L CB -0.094 42.115 42.059 0.250 0.000 0.917 213 L HN 0.083 nan 8.230 nan 0.000 0.441 214 K N 0.147 120.543 120.400 -0.006 0.000 2.097 214 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 214 K C 2.051 178.656 176.600 0.009 0.000 1.049 214 K CA 1.345 57.646 56.287 0.023 0.000 0.933 214 K CB 0.146 32.618 32.500 -0.046 0.000 0.717 214 K HN 0.214 nan 8.250 nan 0.000 0.442 215 K N -0.175 120.230 120.400 0.008 0.000 1.973 215 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 215 K C 2.029 178.637 176.600 0.013 0.000 1.047 215 K CA 1.741 58.035 56.287 0.011 0.000 0.937 215 K CB -0.454 32.058 32.500 0.020 0.000 0.721 215 K HN 0.129 nan 8.250 nan 0.000 0.440 216 F N 1.913 121.796 119.950 -0.112 0.000 2.154 216 F HA -0.249 4.278 4.527 0.000 0.000 0.301 216 F C 1.999 177.675 175.800 -0.206 0.000 1.087 216 F CA 1.137 59.035 58.000 -0.170 0.000 1.274 216 F CB -0.215 38.654 39.000 -0.218 0.000 1.009 216 F HN -0.229 nan 8.300 nan 0.000 0.485 217 V N 0.091 119.890 119.914 -0.192 0.000 2.323 217 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 217 V C 1.622 177.587 176.094 -0.214 0.000 1.041 217 V CA 2.218 64.338 62.300 -0.300 0.000 1.025 217 V CB -0.393 31.198 31.823 -0.388 0.000 0.656 217 V HN 0.403 nan 8.190 nan 0.000 0.451 218 Q N -1.181 118.545 119.800 -0.123 0.000 2.189 218 Q HA 0.090 4.430 4.340 -0.000 0.000 0.221 218 Q C 0.748 176.703 176.000 -0.076 0.000 0.848 218 Q CA -0.034 55.728 55.803 -0.067 0.000 1.007 218 Q CB 0.627 29.358 28.738 -0.011 0.000 1.116 218 Q HN 0.517 nan 8.270 nan 0.000 0.481 219 D N 0.500 120.825 120.400 -0.126 0.000 2.840 219 D HA 0.003 4.643 4.640 -0.000 0.000 0.277 219 D C 1.461 177.692 176.300 -0.114 0.000 1.066 219 D CA 1.157 55.097 54.000 -0.099 0.000 0.979 219 D CB 0.682 41.433 40.800 -0.082 0.000 1.157 219 D HN 0.072 nan 8.370 nan 0.000 0.466 220 Q N -1.173 118.515 119.800 -0.186 0.000 2.620 220 Q HA 0.100 4.440 4.340 -0.000 0.000 0.232 220 Q C 1.974 177.857 176.000 -0.195 0.000 0.836 220 Q CA -0.249 55.458 55.803 -0.161 0.000 0.938 220 Q CB 0.513 29.162 28.738 -0.147 0.000 1.242 220 Q HN 0.005 nan 8.270 nan 0.000 0.624 221 Q N 1.568 121.161 119.800 -0.346 0.000 2.082 221 Q HA -0.192 4.148 4.340 -0.000 0.000 0.211 221 Q C 1.327 177.238 176.000 -0.149 0.000 1.002 221 Q CA 1.624 57.240 55.803 -0.311 0.000 0.868 221 Q CB -0.203 28.203 28.738 -0.554 0.000 0.931 221 Q HN 0.166 nan 8.270 nan 0.000 0.414 222 K N -0.047 120.273 120.400 -0.133 0.000 2.487 222 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 222 K C 1.543 178.121 176.600 -0.038 0.000 1.027 222 K CA 0.042 56.300 56.287 -0.049 0.000 1.054 222 K CB 0.473 32.958 32.500 -0.024 0.000 0.824 222 K HN -0.017 nan 8.250 nan 0.000 0.510 223 V N 0.384 120.263 119.914 -0.058 0.000 3.307 223 V HA 0.065 4.185 4.120 -0.000 0.000 0.244 223 V C 1.142 177.217 176.094 -0.031 0.000 1.196 223 V CA 0.120 62.397 62.300 -0.039 0.000 1.132 223 V CB 0.151 31.948 31.823 -0.044 0.000 0.875 223 V HN 0.176 nan 8.190 nan 0.000 0.468 224 L N 0.000 121.198 121.223 -0.042 0.000 2.949 224 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 224 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 224 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502