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 3mrz_1_E DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.294 176.300 -0.011 0.000 1.140 6 M CA 0.000 55.347 55.300 0.079 0.000 0.988 6 M CB 0.000 32.706 32.600 0.176 0.000 1.302 7 Y N 1.091 121.432 120.300 0.068 0.000 2.543 7 Y HA 0.140 4.690 4.550 0.000 0.000 0.249 7 Y C 0.659 176.596 175.900 0.063 0.000 1.081 7 Y CA 0.402 58.547 58.100 0.076 0.000 1.336 7 Y CB -0.685 37.810 38.460 0.058 0.000 1.208 7 Y HN 0.468 nan 8.280 nan 0.000 0.502 8 Q N 3.182 123.120 119.800 0.230 0.000 2.275 8 Q HA 0.128 4.468 4.340 0.000 0.000 0.293 8 Q C -0.449 175.585 176.000 0.057 0.000 1.129 8 Q CA 0.325 56.193 55.803 0.109 0.000 0.971 8 Q CB -0.730 28.051 28.738 0.072 0.000 1.098 8 Q HN 0.371 nan 8.270 nan 0.000 0.386 9 I N 0.047 120.620 120.570 0.006 0.000 2.441 9 I HA 0.627 4.797 4.170 0.000 0.000 0.295 9 I C -2.771 173.301 176.117 -0.075 0.000 0.994 9 I CA -3.028 58.247 61.300 -0.042 0.000 1.144 9 I CB 1.594 39.531 38.000 -0.104 0.000 1.314 9 I HN 0.433 nan 8.210 nan 0.000 0.445 10 P HA 0.264 nan 4.420 nan 0.000 0.276 10 P C -0.656 176.586 177.300 -0.096 0.000 1.235 10 P CA -0.012 63.048 63.100 -0.066 0.000 0.772 10 P CB 1.564 33.234 31.700 -0.049 0.000 0.871 11 V N 4.291 124.149 119.914 -0.093 0.000 2.823 11 V HA 0.458 4.578 4.120 0.000 0.000 0.312 11 V C -0.191 175.860 176.094 -0.073 0.000 1.072 11 V CA -0.824 61.417 62.300 -0.100 0.000 0.937 11 V CB 2.198 33.952 31.823 -0.116 0.000 1.013 11 V HN 0.383 nan 8.190 nan 0.000 0.430 12 L N 2.970 124.155 121.223 -0.063 0.000 2.385 12 L HA 0.898 5.238 4.340 0.000 0.000 0.273 12 L C -0.346 176.503 176.870 -0.034 0.000 0.990 12 L CA 0.416 55.220 54.840 -0.060 0.000 0.821 12 L CB 1.934 43.939 42.059 -0.090 0.000 1.279 12 L HN 0.789 nan 8.230 nan 0.000 0.412 13 S N 3.903 119.585 115.700 -0.030 0.000 2.596 13 S HA 0.521 4.991 4.470 0.000 0.000 0.270 13 S C -2.365 172.232 174.600 -0.006 0.000 1.155 13 S CA -0.628 57.569 58.200 -0.005 0.000 0.827 13 S CB 1.830 65.031 63.200 0.001 0.000 1.130 13 S HN 0.467 nan 8.310 nan 0.000 0.467 14 P HA -0.154 nan 4.420 nan 0.000 0.216 14 P C 1.472 178.771 177.300 -0.000 0.000 1.150 14 P CA 1.628 64.736 63.100 0.012 0.000 0.843 14 P CB -0.098 31.619 31.700 0.027 0.000 0.787 15 S N -1.891 113.809 115.700 -0.000 0.000 2.368 15 S HA 0.156 4.627 4.470 0.000 0.000 0.225 15 S C 1.254 175.845 174.600 -0.014 0.000 1.030 15 S CA 1.001 59.199 58.200 -0.005 0.000 0.999 15 S CB -0.993 62.206 63.200 -0.002 0.000 0.844 15 S HN 0.382 nan 8.310 nan 0.000 0.459 16 G N 0.144 108.931 108.800 -0.022 0.000 2.327 16 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 16 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 16 G C -1.565 173.312 174.900 -0.039 0.000 1.290 16 G CA -1.231 43.850 45.100 -0.032 0.000 0.857 16 G HN 0.109 nan 8.290 nan 0.000 0.520 17 R N 1.001 121.475 120.500 -0.044 0.000 3.701 17 R HA 0.184 4.524 4.340 0.000 0.000 0.210 17 R C 0.513 176.788 176.300 -0.041 0.000 1.598 17 R CA -0.394 55.676 56.100 -0.049 0.000 1.427 17 R CB -0.051 30.216 30.300 -0.055 0.000 1.339 17 R HN 0.496 nan 8.270 nan 0.000 0.720 18 R N 0.511 120.988 120.500 -0.038 0.000 2.288 18 R HA 0.093 4.433 4.340 0.000 0.000 0.330 18 R C -0.802 175.473 176.300 -0.042 0.000 1.069 18 R CA -0.134 55.946 56.100 -0.034 0.000 0.941 18 R CB 0.517 30.800 30.300 -0.027 0.000 0.998 18 R HN 0.219 nan 8.270 nan 0.000 0.452 19 E N 4.494 124.672 120.200 -0.036 0.000 2.105 19 E HA 0.112 4.462 4.350 0.000 0.000 0.285 19 E C -0.044 176.535 176.600 -0.034 0.000 1.055 19 E CA -0.268 56.108 56.400 -0.039 0.000 0.843 19 E CB 0.878 30.562 29.700 -0.027 0.000 1.067 19 E HN 0.484 nan 8.360 nan 0.000 0.398 20 L N 1.392 122.581 121.223 -0.056 0.000 2.891 20 L HA 0.697 5.037 4.340 0.000 0.000 0.216 20 L C 0.435 177.294 176.870 -0.018 0.000 1.209 20 L CA -0.728 54.084 54.840 -0.045 0.000 0.957 20 L CB 0.362 42.369 42.059 -0.087 0.000 1.876 20 L HN 0.486 nan 8.230 nan 0.000 0.532 21 A N -1.157 121.670 122.820 0.012 0.000 2.530 21 A HA 0.902 5.222 4.320 0.000 0.000 0.288 21 A C -1.015 176.650 177.584 0.136 0.000 1.172 21 A CA 0.054 52.148 52.037 0.095 0.000 0.733 21 A CB 1.634 20.722 19.000 0.147 0.000 1.320 21 A HN 0.728 nan 8.150 nan 0.000 0.419 22 A N -0.971 121.981 122.820 0.220 0.000 2.681 22 A HA 0.790 5.110 4.320 0.000 0.000 0.278 22 A C -0.277 177.387 177.584 0.134 0.000 1.272 22 A CA 0.510 52.716 52.037 0.283 0.000 0.750 22 A CB 0.974 20.178 19.000 0.339 0.000 1.351 22 A HN 0.798 nan 8.150 nan 0.000 0.514 23 D N -2.053 118.367 120.400 0.033 0.000 2.516 23 D HA 0.249 4.889 4.640 0.000 0.000 0.241 23 D C -0.625 175.549 176.300 -0.210 0.000 1.246 23 D CA -0.045 53.877 54.000 -0.130 0.000 0.808 23 D CB 0.022 40.822 40.800 0.001 0.000 1.147 23 D HN 0.267 nan 8.370 nan 0.000 0.527 24 L N 1.995 123.137 121.223 -0.135 0.000 2.514 24 L HA 0.272 4.612 4.340 0.000 0.000 0.280 24 L C -1.564 175.214 176.870 -0.153 0.000 1.223 24 L CA -0.722 54.068 54.840 -0.084 0.000 0.864 24 L CB -0.333 41.749 42.059 0.039 0.000 1.118 24 L HN 0.010 nan 8.230 nan 0.000 0.494 25 P HA 0.130 nan 4.420 nan 0.000 0.280 25 P C -0.315 176.971 177.300 -0.024 0.000 1.278 25 P CA -0.042 63.029 63.100 -0.049 0.000 0.787 25 P CB 0.584 32.276 31.700 -0.014 0.000 1.163 26 A N -1.236 121.590 122.820 0.011 0.000 1.969 26 A HA 0.080 4.400 4.320 0.000 0.000 0.205 26 A C 0.524 178.130 177.584 0.037 0.000 1.364 26 A CA 0.317 52.374 52.037 0.034 0.000 0.756 26 A CB -0.601 18.433 19.000 0.058 0.000 0.988 26 A HN 0.448 nan 8.150 nan 0.000 0.490 27 E N 1.318 121.539 120.200 0.036 0.000 2.417 27 E HA 0.200 4.550 4.350 0.000 0.000 0.261 27 E C -0.479 176.145 176.600 0.040 0.000 1.000 27 E CA 0.287 56.710 56.400 0.038 0.000 0.919 27 E CB 0.337 30.058 29.700 0.036 0.000 0.955 27 E HN 0.606 nan 8.360 nan 0.000 0.455 28 I N 0.541 121.138 120.570 0.045 0.000 2.355 28 I HA 0.347 4.517 4.170 0.000 0.000 0.288 28 I C 0.017 176.170 176.117 0.059 0.000 0.999 28 I CA -0.896 60.434 61.300 0.051 0.000 1.163 28 I CB 1.324 39.355 38.000 0.052 0.000 1.316 28 I HN 0.031 nan 8.210 nan 0.000 0.454 29 N N 8.257 126.998 118.700 0.068 0.000 2.500 29 N HA 0.337 5.077 4.740 0.000 0.000 0.236 29 N C -1.870 173.706 175.510 0.110 0.000 1.022 29 N CA -2.102 51.002 53.050 0.088 0.000 0.935 29 N CB 1.529 40.074 38.487 0.096 0.000 1.147 29 N HN 0.408 nan 8.380 nan 0.000 0.512 30 P HA -0.137 nan 4.420 nan 0.000 0.215 30 P C 1.021 178.432 177.300 0.186 0.000 1.153 30 P CA 1.314 64.488 63.100 0.124 0.000 0.853 30 P CB 0.139 31.894 31.700 0.091 0.000 0.788 31 H N -0.575 118.563 119.070 0.115 0.000 2.353 31 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 31 H C 1.915 177.415 175.328 0.286 0.000 1.090 31 H CA 1.230 57.390 56.048 0.188 0.000 1.327 31 H CB -0.972 28.858 29.762 0.114 0.000 1.383 31 H HN -0.044 nan 8.280 nan 0.000 0.508 32 L N -0.640 120.626 121.223 0.071 0.000 2.012 32 L HA -0.160 4.180 4.340 0.000 0.000 0.210 32 L C 2.179 179.054 176.870 0.010 0.000 1.073 32 L CA 1.359 56.197 54.840 -0.004 0.000 0.748 32 L CB -0.369 41.727 42.059 0.062 0.000 0.891 32 L HN 0.352 nan 8.230 nan 0.000 0.431 33 L N -0.560 120.712 121.223 0.081 0.000 2.012 33 L HA -0.270 4.070 4.340 0.000 0.000 0.210 33 L C 2.186 179.136 176.870 0.134 0.000 1.073 33 L CA 2.274 57.176 54.840 0.102 0.000 0.748 33 L CB -0.943 41.189 42.059 0.121 0.000 0.891 33 L HN 0.563 nan 8.230 nan 0.000 0.431 34 W N 0.673 121.961 121.300 -0.020 0.000 2.321 34 W HA -0.236 4.424 4.660 -0.000 0.000 0.306 34 W C 2.404 178.918 176.519 -0.008 0.000 1.217 34 W CA 2.155 59.500 57.345 0.000 0.000 1.257 34 W CB -0.230 29.230 29.460 0.000 0.000 1.145 34 W HN 0.229 nan 8.180 nan 0.000 0.509 35 E N -0.311 119.773 120.200 -0.194 0.000 2.058 35 E HA -0.262 4.088 4.350 0.000 0.000 0.194 35 E C 2.073 178.563 176.600 -0.182 0.000 0.997 35 E CA 2.299 58.474 56.400 -0.375 0.000 0.801 35 E CB -0.508 29.053 29.700 -0.231 0.000 0.746 35 E HN 0.209 nan 8.360 nan 0.000 0.450 36 V N 0.724 120.604 119.914 -0.056 0.000 2.343 36 V HA -0.226 3.894 4.120 0.000 0.000 0.247 36 V C 2.381 178.563 176.094 0.146 0.000 1.051 36 V CA 1.252 63.594 62.300 0.071 0.000 1.036 36 V CB -0.400 31.455 31.823 0.053 0.000 0.654 36 V HN 0.131 nan 8.190 nan 0.000 0.451 37 V N 0.493 120.435 119.914 0.048 0.000 2.295 37 V HA -0.306 3.814 4.120 0.000 0.000 0.246 37 V C 2.596 178.649 176.094 -0.069 0.000 1.049 37 V CA 2.559 64.897 62.300 0.064 0.000 1.024 37 V CB -0.865 31.032 31.823 0.122 0.000 0.648 37 V HN 0.571 nan 8.190 nan 0.000 0.447 38 R N -0.816 119.539 120.500 -0.242 0.000 2.091 38 R HA -0.266 4.074 4.340 0.000 0.000 0.238 38 R C 2.181 178.406 176.300 -0.126 0.000 1.136 38 R CA 2.346 58.281 56.100 -0.276 0.000 0.959 38 R CB -0.568 29.397 30.300 -0.557 0.000 0.856 38 R HN 0.631 nan 8.270 nan 0.000 0.437 39 W N 1.835 123.014 121.300 -0.200 0.000 2.342 39 W HA -0.185 4.475 4.660 0.000 0.000 0.297 39 W C 1.824 178.177 176.519 -0.277 0.000 1.213 39 W CA 1.714 58.922 57.345 -0.229 0.000 1.251 39 W CB -0.046 29.356 29.460 -0.098 0.000 1.136 39 W HN 0.220 nan 8.180 nan 0.000 0.526 40 Q N 0.162 119.781 119.800 -0.300 0.000 2.016 40 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 40 Q C 2.303 177.975 176.000 -0.547 0.000 0.978 40 Q CA 2.067 57.544 55.803 -0.544 0.000 0.833 40 Q CB -0.820 27.767 28.738 -0.253 0.000 0.895 40 Q HN 0.378 nan 8.270 nan 0.000 0.427 41 L N 0.186 121.150 121.223 -0.432 0.000 2.265 41 L HA -0.130 4.210 4.340 0.000 0.000 0.215 41 L C 2.331 178.991 176.870 -0.349 0.000 1.117 41 L CA 0.630 55.233 54.840 -0.395 0.000 0.782 41 L CB -0.579 41.293 42.059 -0.312 0.000 0.914 41 L HN 0.200 nan 8.230 nan 0.000 0.441 42 A N 1.557 124.148 122.820 -0.383 0.000 1.861 42 A HA -0.153 4.167 4.320 0.000 0.000 0.212 42 A C 2.340 179.684 177.584 -0.400 0.000 1.199 42 A CA 1.248 53.081 52.037 -0.338 0.000 0.613 42 A CB -0.300 18.501 19.000 -0.333 0.000 0.846 42 A HN 0.457 nan 8.150 nan 0.000 0.446 43 K N 0.605 120.623 120.400 -0.638 0.000 2.280 43 K HA -0.173 4.147 4.320 0.000 0.000 0.202 43 K C 1.766 178.139 176.600 -0.379 0.000 1.047 43 K CA 1.458 57.401 56.287 -0.574 0.000 0.942 43 K CB -0.282 31.696 32.500 -0.869 0.000 0.739 43 K HN 0.597 nan 8.250 nan 0.000 0.457 44 R N 0.989 121.269 120.500 -0.367 0.000 2.210 44 R HA 0.120 4.460 4.340 0.000 0.000 0.203 44 R C 0.497 176.674 176.300 -0.204 0.000 1.010 44 R CA -0.294 55.645 56.100 -0.267 0.000 1.008 44 R CB -0.293 29.840 30.300 -0.279 0.000 0.923 44 R HN -0.014 nan 8.270 nan 0.000 0.469 45 R N 1.797 122.165 120.500 -0.219 0.000 2.697 45 R HA 0.048 4.388 4.340 0.000 0.000 0.265 45 R C -0.244 176.007 176.300 -0.081 0.000 1.009 45 R CA 0.427 56.408 56.100 -0.197 0.000 1.099 45 R CB 0.444 30.552 30.300 -0.321 0.000 0.965 45 R HN 0.132 nan 8.270 nan 0.000 0.428 46 R N 0.669 121.137 120.500 -0.053 0.000 2.575 46 R HA 0.208 4.548 4.340 0.000 0.000 0.293 46 R C -0.307 176.044 176.300 0.086 0.000 0.983 46 R CA -0.428 55.682 56.100 0.018 0.000 0.887 46 R CB 1.745 32.031 30.300 -0.023 0.000 1.184 46 R HN 0.810 nan 8.270 nan 0.000 0.445 47 G N 1.641 110.523 108.800 0.137 0.000 3.003 47 G HA2 -0.056 3.904 3.960 0.000 0.000 0.266 47 G HA3 -0.056 3.904 3.960 0.000 0.000 0.266 47 G C 0.633 175.576 174.900 0.072 0.000 0.755 47 G CA 0.025 45.214 45.100 0.149 0.000 2.061 47 G HN 0.670 nan 8.290 nan 0.000 0.599 48 T N 1.058 115.645 114.554 0.055 0.000 3.031 48 T HA 0.361 4.711 4.350 0.000 0.000 0.254 48 T C 1.767 176.483 174.700 0.027 0.000 1.060 48 T CA 0.828 62.943 62.100 0.025 0.000 1.135 48 T CB -0.196 68.676 68.868 0.006 0.000 0.896 48 T HN 0.532 nan 8.240 nan 0.000 0.472 49 A N 0.968 123.813 122.820 0.042 0.000 2.483 49 A HA 0.553 4.873 4.320 0.000 0.000 0.238 49 A C 0.297 177.903 177.584 0.037 0.000 1.070 49 A CA 0.085 52.145 52.037 0.039 0.000 0.770 49 A CB -0.007 19.024 19.000 0.052 0.000 1.008 49 A HN 0.485 nan 8.150 nan 0.000 0.497 50 S N -0.324 115.391 115.700 0.025 0.000 2.558 50 S HA 0.672 5.142 4.470 0.000 0.000 0.277 50 S C -0.781 173.825 174.600 0.011 0.000 1.143 50 S CA 0.067 58.278 58.200 0.019 0.000 0.865 50 S CB 1.185 64.391 63.200 0.010 0.000 1.102 50 S HN 1.986 nan 8.310 nan 0.000 0.454 51 T N 0.865 115.424 114.554 0.008 0.000 2.933 51 T HA 0.599 4.949 4.350 0.000 0.000 0.305 51 T C -1.317 173.375 174.700 -0.014 0.000 1.092 51 T CA -0.998 61.101 62.100 -0.001 0.000 1.008 51 T CB 1.279 70.152 68.868 0.008 0.000 1.102 51 T HN 0.628 nan 8.240 nan 0.000 0.469 52 K N 2.038 122.420 120.400 -0.029 0.000 2.322 52 K HA 0.385 4.705 4.320 0.000 0.000 0.283 52 K C 0.849 177.421 176.600 -0.047 0.000 1.042 52 K CA -0.501 55.761 56.287 -0.043 0.000 0.958 52 K CB 1.004 33.467 32.500 -0.062 0.000 0.984 52 K HN 0.714 nan 8.250 nan 0.000 0.473 53 T N 0.731 115.256 114.554 -0.049 0.000 2.689 53 T HA -0.016 4.334 4.350 0.000 0.000 0.308 53 T C 1.531 176.193 174.700 -0.063 0.000 1.021 53 T CA -0.133 61.931 62.100 -0.061 0.000 0.973 53 T CB 0.608 69.438 68.868 -0.064 0.000 1.113 53 T HN 0.731 nan 8.240 nan 0.000 0.522 54 R N -0.368 120.093 120.500 -0.065 0.000 2.152 54 R HA -0.039 4.301 4.340 0.000 0.000 0.232 54 R C 2.117 178.390 176.300 -0.045 0.000 1.117 54 R CA 1.854 57.926 56.100 -0.047 0.000 0.981 54 R CB -0.957 29.317 30.300 -0.044 0.000 0.870 54 R HN 0.726 nan 8.270 nan 0.000 0.451 55 G N 0.572 109.342 108.800 -0.050 0.000 2.404 55 G HA2 -0.165 3.795 3.960 0.000 0.000 0.213 55 G HA3 -0.165 3.795 3.960 0.000 0.000 0.213 55 G C -0.019 174.849 174.900 -0.054 0.000 1.189 55 G CA -0.017 45.056 45.100 -0.045 0.000 0.796 55 G HN 0.382 nan 8.290 nan 0.000 0.532 56 E N 0.159 120.324 120.200 -0.058 0.000 1.795 56 E HA 0.432 4.782 4.350 0.000 0.000 0.261 56 E C -0.878 175.662 176.600 -0.099 0.000 1.238 56 E CA -0.100 56.260 56.400 -0.067 0.000 1.001 56 E CB 1.044 30.710 29.700 -0.056 0.000 1.065 56 E HN 0.109 nan 8.360 nan 0.000 0.418 57 V N 1.140 120.980 119.914 -0.124 0.000 2.966 57 V HA 0.381 4.501 4.120 0.000 0.000 0.288 57 V C 0.469 176.425 176.094 -0.230 0.000 1.380 57 V CA -0.073 62.096 62.300 -0.218 0.000 0.966 57 V CB 1.597 33.255 31.823 -0.275 0.000 1.115 57 V HN 0.495 nan 8.190 nan 0.000 0.436 58 A N 5.448 128.094 122.820 -0.291 0.000 2.032 58 A HA -0.031 4.289 4.320 0.000 0.000 0.221 58 A C 0.844 178.390 177.584 -0.063 0.000 1.165 58 A CA 1.368 53.302 52.037 -0.172 0.000 0.645 58 A CB -0.741 18.166 19.000 -0.155 0.000 0.807 58 A HN 0.950 nan 8.150 nan 0.000 0.453 59 Y N -0.054 120.200 120.300 -0.078 0.000 2.709 59 Y HA 0.071 4.621 4.550 -0.000 0.000 0.348 59 Y C 1.804 177.645 175.900 -0.097 0.000 1.267 59 Y CA -0.057 57.982 58.100 -0.103 0.000 1.486 59 Y CB 0.301 38.676 38.460 -0.142 0.000 1.356 59 Y HN 0.298 nan 8.280 nan 0.000 0.639 60 S N 0.686 116.429 115.700 0.071 0.000 2.106 60 S HA 0.268 4.738 4.470 0.000 0.000 0.185 60 S C 1.288 175.874 174.600 -0.024 0.000 1.399 60 S CA 0.511 58.709 58.200 -0.004 0.000 1.494 60 S CB -0.248 62.928 63.200 -0.040 0.000 0.576 60 S HN 0.953 nan 8.310 nan 0.000 0.391 61 G N -0.370 108.398 108.800 -0.053 0.000 3.668 61 G HA2 0.171 4.131 3.960 0.000 0.000 0.185 61 G HA3 0.171 4.131 3.960 0.000 0.000 0.185 61 G C 0.087 174.944 174.900 -0.072 0.000 1.159 61 G CA -0.426 44.639 45.100 -0.057 0.000 0.875 61 G HN 0.632 nan 8.290 nan 0.000 0.689 62 R N 1.378 121.829 120.500 -0.082 0.000 2.698 62 R HA 0.226 4.566 4.340 0.000 0.000 0.266 62 R C -0.029 176.201 176.300 -0.117 0.000 1.026 62 R CA -0.056 55.993 56.100 -0.085 0.000 1.102 62 R CB 0.415 30.664 30.300 -0.085 0.000 0.978 62 R HN 0.054 nan 8.270 nan 0.000 0.436 63 K N 3.908 124.253 120.400 -0.092 0.000 2.312 63 K HA 0.008 4.328 4.320 0.000 0.000 0.287 63 K C 1.142 177.645 176.600 -0.162 0.000 1.062 63 K CA -0.351 55.873 56.287 -0.104 0.000 0.934 63 K CB 0.761 33.238 32.500 -0.038 0.000 1.027 63 K HN 0.553 nan 8.250 nan 0.000 0.478 64 I N 5.373 125.750 120.570 -0.322 0.000 2.286 64 I HA -0.081 4.089 4.170 0.000 0.000 0.248 64 I C -0.276 175.534 176.117 -0.513 0.000 1.115 64 I CA 1.116 62.068 61.300 -0.580 0.000 1.392 64 I CB 0.193 37.557 38.000 -1.060 0.000 1.065 64 I HN 0.538 nan 8.210 nan 0.000 0.418 65 W N -0.339 120.988 121.300 0.045 0.000 3.083 65 W HA 0.364 5.024 4.660 -0.000 0.000 0.333 65 W C -1.672 174.856 176.519 0.016 0.000 1.217 65 W CA -1.578 55.788 57.345 0.034 0.000 1.170 65 W CB -0.214 29.276 29.460 0.050 0.000 1.437 65 W HN -0.274 nan 8.180 nan 0.000 0.557 66 P HA -0.184 nan 4.420 nan 0.000 0.234 66 P C 0.501 177.845 177.300 0.073 0.000 1.167 66 P CA 1.161 64.328 63.100 0.112 0.000 0.763 66 P CB 0.162 31.908 31.700 0.076 0.000 0.835 67 Q N 0.646 120.520 119.800 0.123 0.000 2.453 67 Q HA -0.217 4.123 4.340 0.000 0.000 0.330 67 Q C -0.952 175.008 176.000 -0.066 0.000 1.417 67 Q CA 0.994 56.829 55.803 0.053 0.000 0.902 67 Q CB -2.613 26.158 28.738 0.055 0.000 1.154 67 Q HN 0.522 nan 8.270 nan 0.000 0.395 68 K N -0.930 119.391 120.400 -0.133 0.000 2.578 68 K HA 0.343 4.663 4.320 0.000 0.000 0.263 68 K C -0.688 175.675 176.600 -0.395 0.000 0.973 68 K CA -0.478 55.577 56.287 -0.386 0.000 0.909 68 K CB 0.232 32.430 32.500 -0.503 0.000 1.326 68 K HN 0.418 nan 8.250 nan 0.000 0.440 69 H N -0.455 118.606 119.070 -0.014 0.000 3.141 69 H HA -0.247 4.309 4.556 -0.000 0.000 0.260 69 H C 1.015 176.317 175.328 -0.044 0.000 1.132 69 H CA 1.389 57.423 56.048 -0.024 0.000 1.171 69 H CB -1.369 28.385 29.762 -0.013 0.000 1.274 69 H HN 0.851 nan 8.280 nan 0.000 0.329 70 T N -1.390 113.154 114.554 -0.017 0.000 2.978 70 T HA 0.177 4.527 4.350 0.000 0.000 0.262 70 T C 2.206 176.822 174.700 -0.140 0.000 1.063 70 T CA 1.761 63.806 62.100 -0.091 0.000 1.140 70 T CB -0.355 68.422 68.868 -0.152 0.000 0.886 70 T HN 0.952 nan 8.240 nan 0.000 0.470 71 G N 1.373 110.107 108.800 -0.110 0.000 2.328 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 71 G C 0.568 175.361 174.900 -0.179 0.000 1.014 71 G CA 0.474 45.505 45.100 -0.115 0.000 0.620 71 G HN 0.600 nan 8.290 nan 0.000 0.530 72 R N 0.973 121.288 120.500 -0.308 0.000 2.840 72 R HA 0.638 4.978 4.340 0.000 0.000 0.282 72 R C 1.867 178.012 176.300 -0.259 0.000 1.133 72 R CA 0.619 56.449 56.100 -0.449 0.000 1.208 72 R CB -0.350 29.291 30.300 -1.098 0.000 1.160 72 R HN 0.564 nan 8.270 nan 0.000 0.576 73 A N 0.945 123.660 122.820 -0.175 0.000 2.877 73 A HA 0.047 4.367 4.320 0.000 0.000 0.167 73 A C 0.287 177.839 177.584 -0.053 0.000 1.210 73 A CA 0.974 52.980 52.037 -0.052 0.000 0.889 73 A CB 0.044 19.084 19.000 0.067 0.000 0.935 73 A HN 0.595 nan 8.150 nan 0.000 0.544 74 R N -0.608 119.795 120.500 -0.162 0.000 3.262 74 R HA 0.294 4.634 4.340 0.000 0.000 0.270 74 R C -2.155 173.886 176.300 -0.431 0.000 1.147 74 R CA -0.404 55.630 56.100 -0.110 0.000 1.189 74 R CB 0.124 30.363 30.300 -0.101 0.000 1.271 74 R HN 0.949 nan 8.270 nan 0.000 0.447 75 H N 1.110 120.337 119.070 0.261 0.000 2.960 75 H HA 0.457 5.013 4.556 -0.000 0.000 0.323 75 H C -0.055 175.298 175.328 0.041 0.000 1.326 75 H CA -0.069 56.076 56.048 0.161 0.000 1.124 75 H CB 2.217 32.112 29.762 0.221 0.000 1.853 75 H HN 0.662 nan 8.280 nan 0.000 0.536 76 G N -0.175 108.710 108.800 0.141 0.000 2.463 76 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 76 G HA3 0.066 4.026 3.960 0.000 0.000 0.211 76 G C -0.213 174.620 174.900 -0.112 0.000 1.881 76 G CA 0.116 45.219 45.100 0.006 0.000 0.722 76 G HN 0.647 nan 8.290 nan 0.000 0.709 77 D N 0.047 120.367 120.400 -0.132 0.000 2.326 77 D HA 0.322 4.962 4.640 0.000 0.000 0.248 77 D C 1.076 177.099 176.300 -0.462 0.000 1.001 77 D CA -0.767 53.084 54.000 -0.249 0.000 0.961 77 D CB 1.811 42.524 40.800 -0.145 0.000 1.183 77 D HN 0.134 nan 8.370 nan 0.000 0.502 78 I N 0.729 120.905 120.570 -0.657 0.000 2.454 78 I HA 0.004 4.174 4.170 0.000 0.000 0.254 78 I C 2.612 178.470 176.117 -0.431 0.000 1.156 78 I CA 1.155 61.826 61.300 -1.048 0.000 1.433 78 I CB -0.773 36.552 38.000 -1.125 0.000 1.082 78 I HN 0.674 nan 8.210 nan 0.000 0.432 79 G N 1.038 109.775 108.800 -0.105 0.000 2.532 79 G HA2 -0.164 3.796 3.960 0.000 0.000 0.222 79 G HA3 -0.164 3.796 3.960 0.000 0.000 0.222 79 G C 1.019 175.945 174.900 0.043 0.000 1.102 79 G CA 0.515 45.649 45.100 0.057 0.000 0.742 79 G HN 0.590 nan 8.290 nan 0.000 0.577 80 A N 0.892 123.730 122.820 0.030 0.000 2.584 80 A HA 0.362 4.682 4.320 0.000 0.000 0.239 80 A C -0.366 177.336 177.584 0.197 0.000 1.043 80 A CA -0.290 51.839 52.037 0.153 0.000 0.756 80 A CB 0.473 19.664 19.000 0.318 0.000 0.963 80 A HN 0.169 nan 8.150 nan 0.000 0.511 81 P HA -0.158 nan 4.420 nan 0.000 0.216 81 P C 0.811 178.182 177.300 0.118 0.000 1.150 81 P CA 1.245 64.401 63.100 0.092 0.000 0.837 81 P CB -0.242 31.479 31.700 0.035 0.000 0.786 82 I N -4.850 115.794 120.570 0.122 0.000 2.546 82 I HA 0.257 4.427 4.170 0.000 0.000 0.275 82 I C -0.475 175.621 176.117 -0.035 0.000 1.032 82 I CA 0.539 61.868 61.300 0.048 0.000 2.040 82 I CB -1.380 36.636 38.000 0.027 0.000 1.464 82 I HN -0.191 nan 8.210 nan 0.000 0.865 83 F N 2.671 122.616 119.950 -0.008 0.000 3.020 83 F HA 0.185 4.712 4.527 0.000 0.000 0.389 83 F C 0.240 176.036 175.800 -0.007 0.000 1.265 83 F CA -0.842 57.130 58.000 -0.046 0.000 1.195 83 F CB 1.197 40.146 39.000 -0.084 0.000 2.250 83 F HN 0.070 nan 8.300 nan 0.000 0.627 84 V N 3.617 123.616 119.914 0.141 0.000 3.160 84 V HA 0.066 4.186 4.120 0.000 0.000 0.282 84 V C 0.978 177.170 176.094 0.164 0.000 1.305 84 V CA 2.271 64.642 62.300 0.119 0.000 1.365 84 V CB -0.130 31.736 31.823 0.073 0.000 0.790 84 V HN 1.228 nan 8.190 nan 0.000 0.420 85 G N 3.356 112.248 108.800 0.154 0.000 2.279 85 G HA2 -0.124 3.836 3.960 0.000 0.000 0.223 85 G HA3 -0.124 3.836 3.960 0.000 0.000 0.223 85 G C 1.058 176.109 174.900 0.251 0.000 1.015 85 G CA 0.202 45.420 45.100 0.197 0.000 0.621 85 G HN 2.169 nan 8.290 nan 0.000 0.506 86 G N 0.682 109.647 108.800 0.275 0.000 2.716 86 G HA2 0.572 4.532 3.960 0.000 0.000 0.251 86 G HA3 0.572 4.532 3.960 0.000 0.000 0.251 86 G C 1.038 175.999 174.900 0.101 0.000 1.224 86 G CA 0.516 45.763 45.100 0.246 0.000 0.891 86 G HN 1.359 nan 8.290 nan 0.000 0.561 87 G N -1.945 106.887 108.800 0.052 0.000 2.690 87 G HA2 0.376 4.336 3.960 0.000 0.000 0.239 87 G HA3 0.376 4.336 3.960 0.000 0.000 0.239 87 G C 0.142 175.043 174.900 0.001 0.000 1.233 87 G CA 0.001 45.097 45.100 -0.006 0.000 0.847 87 G HN 0.812 nan 8.290 nan 0.000 0.588 88 V N 0.582 120.484 119.914 -0.020 0.000 2.904 88 V HA 0.259 4.379 4.120 0.000 0.000 0.305 88 V C 1.316 177.375 176.094 -0.059 0.000 1.067 88 V CA -0.322 61.969 62.300 -0.016 0.000 1.044 88 V CB 1.663 33.483 31.823 -0.005 0.000 1.050 88 V HN 0.540 nan 8.190 nan 0.000 0.475 89 V N 4.019 123.898 119.914 -0.057 0.000 2.325 89 V HA 0.044 4.164 4.120 0.000 0.000 0.229 89 V C 0.951 176.840 176.094 -0.342 0.000 1.062 89 V CA 1.336 63.528 62.300 -0.180 0.000 1.039 89 V CB -0.504 31.286 31.823 -0.055 0.000 0.667 89 V HN 0.776 nan 8.190 nan 0.000 0.474 90 F N 1.247 121.209 119.950 0.020 0.000 2.963 90 F HA 0.581 5.108 4.527 0.000 0.000 0.321 90 F C 1.213 177.023 175.800 0.017 0.000 1.234 90 F CA -0.600 57.410 58.000 0.017 0.000 1.296 90 F CB -0.331 38.679 39.000 0.017 0.000 0.981 90 F HN 0.180 nan 8.300 nan 0.000 0.507 91 G N 2.287 111.154 108.800 0.112 0.000 2.474 91 G HA2 0.147 4.107 3.960 0.000 0.000 0.233 91 G HA3 0.147 4.107 3.960 0.000 0.000 0.233 91 G C -2.281 172.671 174.900 0.087 0.000 1.278 91 G CA -0.776 44.374 45.100 0.083 0.000 0.861 91 G HN 0.039 nan 8.290 nan 0.000 0.567 92 P HA 0.195 nan 4.420 nan 0.000 0.271 92 P C -0.542 176.789 177.300 0.052 0.000 1.226 92 P CA -0.027 63.117 63.100 0.072 0.000 0.765 92 P CB 1.099 32.846 31.700 0.079 0.000 0.835 93 K N 4.082 124.507 120.400 0.041 0.000 2.118 93 K HA 0.472 4.792 4.320 0.000 0.000 0.254 93 K C -2.387 174.222 176.600 0.015 0.000 0.961 93 K CA -2.544 53.758 56.287 0.024 0.000 0.876 93 K CB -0.059 32.452 32.500 0.018 0.000 1.077 93 K HN 0.251 nan 8.250 nan 0.000 0.440 94 P HA 0.027 nan 4.420 nan 0.000 0.262 94 P C -0.708 176.583 177.300 -0.015 0.000 1.182 94 P CA 0.211 63.319 63.100 0.012 0.000 0.761 94 P CB 0.388 32.093 31.700 0.008 0.000 0.795 95 R N 0.645 121.125 120.500 -0.033 0.000 2.687 95 R HA 0.500 4.840 4.340 0.000 0.000 0.265 95 R C -1.611 174.605 176.300 -0.139 0.000 1.048 95 R CA -0.952 55.089 56.100 -0.099 0.000 0.884 95 R CB -0.203 30.005 30.300 -0.153 0.000 1.258 95 R HN 0.169 nan 8.270 nan 0.000 0.469 96 D N 0.255 120.582 120.400 -0.122 0.000 2.350 96 D HA 0.182 4.822 4.640 0.000 0.000 0.249 96 D C -0.380 175.824 176.300 -0.160 0.000 1.119 96 D CA -0.019 53.937 54.000 -0.074 0.000 0.886 96 D CB 0.523 41.302 40.800 -0.034 0.000 1.195 96 D HN 0.570 nan 8.370 nan 0.000 0.437 97 Y N 1.153 121.432 120.300 -0.035 0.000 2.449 97 Y HA 0.120 4.670 4.550 -0.000 0.000 0.254 97 Y C 1.342 177.206 175.900 -0.059 0.000 1.140 97 Y CA -0.166 57.921 58.100 -0.022 0.000 1.272 97 Y CB 0.215 38.644 38.460 -0.052 0.000 1.114 97 Y HN 0.353 nan 8.280 nan 0.000 0.525 98 S N 0.202 115.898 115.700 -0.007 0.000 2.655 98 S HA 0.534 5.004 4.470 0.000 0.000 0.265 98 S C -0.638 173.944 174.600 -0.029 0.000 1.240 98 S CA -0.266 57.812 58.200 -0.204 0.000 0.986 98 S CB 0.821 63.898 63.200 -0.204 0.000 0.985 98 S HN 0.343 nan 8.310 nan 0.000 0.562 99 Y N -2.897 117.481 120.300 0.130 0.000 2.914 99 Y HA 0.594 5.144 4.550 -0.000 0.000 0.327 99 Y C -0.920 175.155 175.900 0.291 0.000 1.440 99 Y CA -1.317 56.884 58.100 0.167 0.000 1.086 99 Y CB 0.652 39.195 38.460 0.139 0.000 1.544 99 Y HN 0.482 nan 8.280 nan 0.000 0.442 100 T N 3.138 117.974 114.554 0.471 0.000 3.149 100 T HA 0.345 4.696 4.350 0.000 0.000 0.373 100 T C -0.823 173.964 174.700 0.144 0.000 1.364 100 T CA -0.333 61.935 62.100 0.280 0.000 1.110 100 T CB 0.057 69.012 68.868 0.144 0.000 1.127 100 T HN 0.578 nan 8.240 nan 0.000 0.576 101 L N 5.094 126.294 121.223 -0.039 0.000 2.453 101 L HA 0.322 4.662 4.340 0.000 0.000 0.272 101 L C -2.145 174.551 176.870 -0.289 0.000 1.182 101 L CA -1.621 53.050 54.840 -0.280 0.000 0.858 101 L CB 0.050 41.638 42.059 -0.785 0.000 1.120 101 L HN 0.256 nan 8.230 nan 0.000 0.474 102 P HA 0.013 nan 4.420 nan 0.000 0.264 102 P C 0.027 177.221 177.300 -0.178 0.000 1.183 102 P CA 0.160 63.176 63.100 -0.139 0.000 0.763 102 P CB 0.423 32.065 31.700 -0.097 0.000 0.807 103 K N 2.269 122.586 120.400 -0.138 0.000 2.063 103 K HA -0.223 4.097 4.320 0.000 0.000 0.208 103 K C 1.719 178.248 176.600 -0.118 0.000 1.048 103 K CA 1.685 57.891 56.287 -0.135 0.000 0.928 103 K CB -0.146 32.300 32.500 -0.090 0.000 0.713 103 K HN 0.256 nan 8.250 nan 0.000 0.442 104 K N 0.575 120.920 120.400 -0.091 0.000 2.089 104 K HA -0.157 4.163 4.320 0.000 0.000 0.210 104 K C 1.852 178.405 176.600 -0.079 0.000 1.048 104 K CA 1.287 57.530 56.287 -0.073 0.000 0.926 104 K CB -0.319 32.148 32.500 -0.054 0.000 0.714 104 K HN -0.029 nan 8.250 nan 0.000 0.448 105 V N 1.194 121.048 119.914 -0.099 0.000 2.548 105 V HA -0.179 3.941 4.120 0.000 0.000 0.249 105 V C 2.116 178.139 176.094 -0.119 0.000 1.055 105 V CA 1.429 63.670 62.300 -0.098 0.000 1.065 105 V CB -0.496 31.259 31.823 -0.113 0.000 0.681 105 V HN 0.256 nan 8.190 nan 0.000 0.462 106 R N 0.961 121.355 120.500 -0.176 0.000 2.083 106 R HA -0.154 4.186 4.340 0.000 0.000 0.237 106 R C 2.260 178.513 176.300 -0.077 0.000 1.137 106 R CA 1.374 57.367 56.100 -0.178 0.000 0.951 106 R CB -0.550 29.607 30.300 -0.238 0.000 0.851 106 R HN 0.502 nan 8.270 nan 0.000 0.434 107 K N 0.626 120.983 120.400 -0.072 0.000 2.025 107 K HA -0.057 4.263 4.320 0.000 0.000 0.207 107 K C 2.171 178.755 176.600 -0.027 0.000 1.049 107 K CA 0.802 57.059 56.287 -0.050 0.000 0.933 107 K CB -0.001 32.456 32.500 -0.071 0.000 0.714 107 K HN -0.033 nan 8.250 nan 0.000 0.438 108 K N 0.411 120.792 120.400 -0.031 0.000 2.001 108 K HA -0.141 4.179 4.320 0.000 0.000 0.214 108 K C 2.305 178.915 176.600 0.016 0.000 1.050 108 K CA 1.837 58.118 56.287 -0.011 0.000 0.934 108 K CB -1.047 31.446 32.500 -0.012 0.000 0.718 108 K HN 0.322 nan 8.250 nan 0.000 0.443 109 G N 1.834 110.642 108.800 0.014 0.000 2.469 109 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 109 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 109 G C 1.608 176.547 174.900 0.065 0.000 1.150 109 G CA 0.933 46.057 45.100 0.039 0.000 0.763 109 G HN 0.230 nan 8.290 nan 0.000 0.561 110 L N 1.429 122.695 121.223 0.072 0.000 1.970 110 L HA 0.087 4.427 4.340 0.000 0.000 0.212 110 L C 3.112 180.084 176.870 0.171 0.000 1.071 110 L CA 2.455 57.368 54.840 0.123 0.000 0.751 110 L CB -0.966 41.178 42.059 0.141 0.000 0.889 110 L HN 0.242 nan 8.230 nan 0.000 0.432 111 A N -0.809 122.104 122.820 0.156 0.000 1.902 111 A HA -0.250 4.070 4.320 0.000 0.000 0.217 111 A C 2.283 179.945 177.584 0.130 0.000 1.181 111 A CA 2.238 54.385 52.037 0.183 0.000 0.623 111 A CB -0.619 18.417 19.000 0.059 0.000 0.818 111 A HN 0.564 nan 8.150 nan 0.000 0.443 112 M N -0.446 119.204 119.600 0.083 0.000 2.108 112 M HA -0.182 4.298 4.480 0.000 0.000 0.261 112 M C 2.523 178.866 176.300 0.072 0.000 1.066 112 M CA 1.572 56.912 55.300 0.067 0.000 1.107 112 M CB -0.450 32.184 32.600 0.057 0.000 1.356 112 M HN 0.484 nan 8.290 nan 0.000 0.406 113 A N -0.148 122.717 122.820 0.075 0.000 1.877 113 A HA -0.108 4.212 4.320 0.000 0.000 0.216 113 A C 2.245 179.860 177.584 0.052 0.000 1.186 113 A CA 1.749 53.823 52.037 0.062 0.000 0.620 113 A CB -1.045 17.991 19.000 0.060 0.000 0.822 113 A HN 0.296 nan 8.150 nan 0.000 0.443 114 V N -0.057 119.891 119.914 0.057 0.000 2.295 114 V HA -0.261 3.859 4.120 0.000 0.000 0.246 114 V C 3.054 179.193 176.094 0.076 0.000 1.049 114 V CA 2.000 64.319 62.300 0.031 0.000 1.024 114 V CB -1.308 30.510 31.823 -0.009 0.000 0.648 114 V HN 0.616 nan 8.190 nan 0.000 0.447 115 A N 0.196 123.076 122.820 0.099 0.000 1.972 115 A HA -0.301 4.019 4.320 0.000 0.000 0.219 115 A C 2.003 179.625 177.584 0.063 0.000 1.169 115 A CA 2.214 54.302 52.037 0.085 0.000 0.635 115 A CB -0.656 18.385 19.000 0.067 0.000 0.810 115 A HN 0.680 nan 8.150 nan 0.000 0.446 116 D N -0.782 119.652 120.400 0.057 0.000 2.077 116 D HA -0.202 4.438 4.640 0.000 0.000 0.196 116 D C 2.109 178.435 176.300 0.044 0.000 0.986 116 D CA 1.561 55.590 54.000 0.049 0.000 0.829 116 D CB -0.146 40.682 40.800 0.048 0.000 0.983 116 D HN 0.222 nan 8.370 nan 0.000 0.453 117 R N 0.167 120.691 120.500 0.040 0.000 2.127 117 R HA 0.011 4.351 4.340 0.000 0.000 0.238 117 R C 1.989 178.312 176.300 0.038 0.000 1.134 117 R CA 1.663 57.784 56.100 0.035 0.000 0.975 117 R CB -0.841 29.476 30.300 0.027 0.000 0.865 117 R HN 0.276 nan 8.270 nan 0.000 0.447 118 A N 0.124 122.973 122.820 0.048 0.000 1.897 118 A HA -0.103 4.217 4.320 0.000 0.000 0.215 118 A C 2.199 179.812 177.584 0.048 0.000 1.181 118 A CA 1.342 53.411 52.037 0.053 0.000 0.620 118 A CB -0.544 18.504 19.000 0.080 0.000 0.821 118 A HN 0.388 nan 8.150 nan 0.000 0.443 119 R N 0.146 120.676 120.500 0.050 0.000 2.081 119 R HA -0.167 4.173 4.340 0.000 0.000 0.235 119 R C 1.831 178.155 176.300 0.039 0.000 1.131 119 R CA 1.823 57.952 56.100 0.048 0.000 0.960 119 R CB -0.319 30.010 30.300 0.048 0.000 0.856 119 R HN 0.650 nan 8.270 nan 0.000 0.436 120 E N -0.841 119.380 120.200 0.034 0.000 2.265 120 E HA -0.067 4.283 4.350 0.000 0.000 0.196 120 E C 0.438 177.051 176.600 0.023 0.000 0.996 120 E CA 0.687 57.103 56.400 0.028 0.000 0.832 120 E CB 0.006 29.722 29.700 0.026 0.000 0.756 120 E HN 0.650 nan 8.360 nan 0.000 0.491 121 G N 1.246 110.060 108.800 0.025 0.000 2.638 121 G HA2 -0.194 3.766 3.960 0.000 0.000 0.269 121 G HA3 -0.194 3.766 3.960 0.000 0.000 0.269 121 G C 0.339 175.247 174.900 0.014 0.000 1.141 121 G CA 0.065 45.175 45.100 0.017 0.000 1.081 121 G HN 0.011 nan 8.290 nan 0.000 0.527 122 K N -0.896 119.516 120.400 0.019 0.000 2.598 122 K HA 0.160 4.480 4.320 0.000 0.000 0.214 122 K C 0.929 177.543 176.600 0.024 0.000 1.575 122 K CA -0.247 56.053 56.287 0.022 0.000 1.042 122 K CB 0.262 32.780 32.500 0.030 0.000 1.338 122 K HN 0.614 nan 8.250 nan 0.000 0.590 123 L N 3.915 125.152 121.223 0.024 0.000 2.536 123 L HA 0.187 4.527 4.340 0.000 0.000 0.282 123 L C -0.497 176.371 176.870 -0.003 0.000 1.174 123 L CA -0.241 54.613 54.840 0.023 0.000 0.989 123 L CB -0.485 41.599 42.059 0.042 0.000 1.311 123 L HN -0.061 nan 8.230 nan 0.000 0.455 124 L N 5.900 127.125 121.223 0.003 0.000 2.289 124 L HA 0.424 4.764 4.340 0.000 0.000 0.285 124 L C -0.711 176.145 176.870 -0.024 0.000 1.049 124 L CA -0.115 54.713 54.840 -0.020 0.000 0.804 124 L CB 1.128 43.182 42.059 -0.009 0.000 1.195 124 L HN 0.490 nan 8.230 nan 0.000 0.428 125 L N 7.148 128.320 121.223 -0.084 0.000 2.352 125 L HA 0.324 4.664 4.340 0.000 0.000 0.272 125 L C 0.154 177.006 176.870 -0.030 0.000 1.109 125 L CA -0.821 53.959 54.840 -0.100 0.000 0.952 125 L CB 0.668 42.558 42.059 -0.282 0.000 1.314 125 L HN 0.600 nan 8.230 nan 0.000 0.427 126 V N -0.256 119.688 119.914 0.050 0.000 3.489 126 V HA 0.431 4.551 4.120 0.000 0.000 0.297 126 V C 0.435 176.578 176.094 0.081 0.000 1.071 126 V CA 0.063 62.400 62.300 0.062 0.000 1.074 126 V CB 1.777 33.675 31.823 0.126 0.000 1.188 126 V HN 0.751 nan 8.190 nan 0.000 0.458 127 E N 0.077 120.302 120.200 0.042 0.000 2.349 127 E HA 0.287 4.637 4.350 0.000 0.000 0.230 127 E C 0.624 177.279 176.600 0.091 0.000 1.073 127 E CA 0.403 56.871 56.400 0.112 0.000 1.635 127 E CB -0.434 29.317 29.700 0.085 0.000 3.361 127 E HN 1.281 nan 8.360 nan 0.000 1.066 128 A N 1.216 124.050 122.820 0.023 0.000 2.492 128 A HA 0.488 4.808 4.320 0.000 0.000 0.254 128 A C -0.858 176.668 177.584 -0.096 0.000 1.091 128 A CA 0.346 52.423 52.037 0.067 0.000 0.768 128 A CB -0.392 18.679 19.000 0.118 0.000 1.028 128 A HN 0.211 nan 8.150 nan 0.000 0.498 129 F N 2.166 122.122 119.950 0.009 0.000 2.824 129 F HA 0.427 4.954 4.527 0.000 0.000 0.375 129 F C 1.106 176.811 175.800 -0.157 0.000 1.190 129 F CA -0.025 57.788 58.000 -0.312 0.000 1.180 129 F CB 1.330 40.122 39.000 -0.347 0.000 1.477 129 F HN 0.705 nan 8.300 nan 0.000 0.542 130 A N 2.025 124.900 122.820 0.092 0.000 2.125 130 A HA 0.081 4.401 4.320 0.000 0.000 0.219 130 A C 1.789 179.430 177.584 0.095 0.000 1.156 130 A CA 0.924 53.045 52.037 0.140 0.000 0.671 130 A CB -0.780 18.354 19.000 0.223 0.000 0.794 130 A HN 0.724 nan 8.150 nan 0.000 0.459 131 G N 0.589 109.419 108.800 0.051 0.000 2.624 131 G HA2 0.297 4.257 3.960 0.000 0.000 0.292 131 G HA3 0.297 4.257 3.960 0.000 0.000 0.292 131 G C 1.010 175.921 174.900 0.019 0.000 0.777 131 G CA 0.329 45.463 45.100 0.055 0.000 1.883 131 G HN 0.750 nan 8.290 nan 0.000 0.505 132 V N 0.318 120.250 119.914 0.030 0.000 2.343 132 V HA -0.024 4.096 4.120 0.000 0.000 0.247 132 V C 0.910 176.997 176.094 -0.011 0.000 1.051 132 V CA 1.025 63.333 62.300 0.012 0.000 1.036 132 V CB -0.539 31.298 31.823 0.022 0.000 0.654 132 V HN 0.455 nan 8.190 nan 0.000 0.451 133 N N -0.273 118.424 118.700 -0.005 0.000 2.761 133 N HA 0.484 5.224 4.740 0.000 0.000 0.283 133 N C 0.252 175.748 175.510 -0.023 0.000 1.377 133 N CA 0.092 53.131 53.050 -0.019 0.000 0.791 133 N CB 1.399 39.881 38.487 -0.008 0.000 1.540 133 N HN 0.298 nan 8.380 nan 0.000 0.539 134 G N 0.510 109.290 108.800 -0.034 0.000 2.909 134 G HA2 0.137 4.097 3.960 0.000 0.000 0.269 134 G HA3 0.137 4.097 3.960 0.000 0.000 0.269 134 G C -0.026 174.864 174.900 -0.016 0.000 0.726 134 G CA 0.606 45.681 45.100 -0.041 0.000 2.082 134 G HN 0.126 nan 8.290 nan 0.000 0.588 135 K N 0.574 120.978 120.400 0.008 0.000 2.507 135 K HA 0.371 4.691 4.320 0.000 0.000 0.252 135 K C 1.451 178.093 176.600 0.070 0.000 0.943 135 K CA -0.443 55.864 56.287 0.034 0.000 0.808 135 K CB 1.184 33.709 32.500 0.042 0.000 1.142 135 K HN 0.154 nan 8.250 nan 0.000 0.426 136 T N 0.342 114.936 114.554 0.067 0.000 2.759 136 T HA -0.161 4.189 4.350 0.000 0.000 0.269 136 T C 1.318 176.130 174.700 0.186 0.000 1.042 136 T CA 1.134 63.303 62.100 0.115 0.000 1.140 136 T CB -0.111 68.807 68.868 0.083 0.000 0.864 136 T HN 0.535 nan 8.240 nan 0.000 0.455 137 K N 1.235 121.718 120.400 0.138 0.000 2.044 137 K HA -0.169 4.151 4.320 0.000 0.000 0.210 137 K C 2.564 179.264 176.600 0.166 0.000 1.049 137 K CA 2.011 58.381 56.287 0.138 0.000 0.927 137 K CB -0.227 32.331 32.500 0.096 0.000 0.713 137 K HN 0.603 nan 8.250 nan 0.000 0.443 138 E N 0.081 120.380 120.200 0.164 0.000 2.038 138 E HA -0.219 4.131 4.350 0.000 0.000 0.195 138 E C 1.925 178.685 176.600 0.266 0.000 1.000 138 E CA 1.360 57.868 56.400 0.180 0.000 0.803 138 E CB -0.255 29.531 29.700 0.144 0.000 0.750 138 E HN 0.253 nan 8.360 nan 0.000 0.448 139 F N 1.377 121.420 119.950 0.155 0.000 2.134 139 F HA -0.190 4.337 4.527 0.000 0.000 0.299 139 F C 2.128 178.120 175.800 0.321 0.000 1.097 139 F CA 0.889 59.029 58.000 0.234 0.000 1.264 139 F CB -0.125 38.950 39.000 0.126 0.000 1.001 139 F HN -0.022 nan 8.300 nan 0.000 0.479 140 L N 0.488 121.926 121.223 0.360 0.000 2.127 140 L HA -0.081 4.259 4.340 0.000 0.000 0.211 140 L C 2.370 179.322 176.870 0.136 0.000 1.089 140 L CA 1.951 56.957 54.840 0.277 0.000 0.757 140 L CB -1.307 40.924 42.059 0.286 0.000 0.899 140 L HN 0.224 nan 8.230 nan 0.000 0.434 141 A N -1.910 120.991 122.820 0.134 0.000 1.898 141 A HA -0.213 4.107 4.320 0.000 0.000 0.214 141 A C 2.114 179.732 177.584 0.057 0.000 1.183 141 A CA 1.077 53.164 52.037 0.084 0.000 0.622 141 A CB -1.231 17.828 19.000 0.097 0.000 0.824 141 A HN 0.661 nan 8.150 nan 0.000 0.444 142 W N 0.901 122.138 121.300 -0.105 0.000 2.358 142 W HA -0.092 4.568 4.660 0.000 0.000 0.303 142 W C 2.275 178.644 176.519 -0.250 0.000 1.208 142 W CA 2.162 59.410 57.345 -0.160 0.000 1.274 142 W CB -0.072 29.305 29.460 -0.138 0.000 1.138 142 W HN 0.317 nan 8.180 nan 0.000 0.515 143 A N 0.519 123.196 122.820 -0.238 0.000 1.969 143 A HA -0.189 4.131 4.320 0.000 0.000 0.218 143 A C 2.037 179.454 177.584 -0.278 0.000 1.169 143 A CA 1.843 53.635 52.037 -0.408 0.000 0.635 143 A CB -0.931 17.898 19.000 -0.285 0.000 0.810 143 A HN 0.409 nan 8.150 nan 0.000 0.445 144 K N 0.038 120.343 120.400 -0.158 0.000 2.032 144 K HA -0.191 4.129 4.320 0.000 0.000 0.209 144 K C 1.655 178.144 176.600 -0.187 0.000 1.048 144 K CA 1.843 58.056 56.287 -0.124 0.000 0.927 144 K CB -0.203 32.259 32.500 -0.062 0.000 0.712 144 K HN 0.591 nan 8.250 nan 0.000 0.441 145 E N -0.598 119.458 120.200 -0.240 0.000 2.427 145 E HA -0.057 4.293 4.350 0.000 0.000 0.196 145 E C 1.433 177.808 176.600 -0.376 0.000 1.028 145 E CA 0.416 56.661 56.400 -0.258 0.000 0.864 145 E CB 0.229 29.797 29.700 -0.220 0.000 0.813 145 E HN 0.405 nan 8.360 nan 0.000 0.514 146 A N 0.362 122.853 122.820 -0.548 0.000 2.169 146 A HA 0.213 4.533 4.320 0.000 0.000 0.212 146 A C 1.737 179.108 177.584 -0.356 0.000 1.153 146 A CA 0.858 52.513 52.037 -0.638 0.000 0.756 146 A CB -0.106 18.221 19.000 -1.122 0.000 0.813 146 A HN 0.312 nan 8.150 nan 0.000 0.471 147 G N -1.321 107.325 108.800 -0.255 0.000 2.144 147 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 147 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 147 G C 0.006 174.839 174.900 -0.112 0.000 0.988 147 G CA 0.101 45.105 45.100 -0.160 0.000 0.659 147 G HN 0.497 nan 8.290 nan 0.000 0.522 148 L N 2.121 123.284 121.223 -0.100 0.000 2.407 148 L HA 0.321 4.661 4.340 0.000 0.000 0.261 148 L C 1.125 177.945 176.870 -0.084 0.000 1.108 148 L CA -0.366 54.487 54.840 0.022 0.000 0.995 148 L CB 0.681 42.888 42.059 0.247 0.000 1.349 148 L HN 0.256 nan 8.230 nan 0.000 0.423 149 D N 0.799 121.077 120.400 -0.203 0.000 2.371 149 D HA -0.063 4.577 4.640 0.000 0.000 0.221 149 D C 1.389 177.336 176.300 -0.589 0.000 0.986 149 D CA 0.828 54.658 54.000 -0.284 0.000 0.899 149 D CB 0.392 41.069 40.800 -0.204 0.000 0.902 149 D HN 0.613 nan 8.370 nan 0.000 0.530 150 G N -0.218 107.938 108.800 -1.074 0.000 2.175 150 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 150 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 150 G C 0.973 175.337 174.900 -0.893 0.000 0.982 150 G CA 0.329 44.195 45.100 -2.056 0.000 0.641 150 G HN 0.340 nan 8.290 nan 0.000 0.527 151 S N 0.386 115.809 115.700 -0.461 0.000 2.701 151 S HA 0.319 4.789 4.470 0.000 0.000 0.220 151 S C 0.458 175.001 174.600 -0.096 0.000 0.954 151 S CA 0.770 58.838 58.200 -0.220 0.000 0.936 151 S CB 0.154 63.260 63.200 -0.157 0.000 0.777 151 S HN 0.708 nan 8.310 nan 0.000 0.518 152 E N 1.148 121.325 120.200 -0.039 0.000 2.291 152 E HA 0.229 4.579 4.350 0.000 0.000 0.276 152 E C -0.883 175.901 176.600 0.307 0.000 0.896 152 E CA -0.476 55.988 56.400 0.107 0.000 0.774 152 E CB 1.836 31.591 29.700 0.092 0.000 1.227 152 E HN 0.244 nan 8.360 nan 0.000 0.413 153 S N 0.905 116.752 115.700 0.244 0.000 2.572 153 S HA 0.423 4.893 4.470 0.000 0.000 0.279 153 S C 0.130 174.854 174.600 0.208 0.000 1.341 153 S CA -0.539 57.816 58.200 0.259 0.000 1.043 153 S CB 0.700 63.984 63.200 0.139 0.000 0.887 153 S HN 0.251 nan 8.310 nan 0.000 0.516 154 V N 2.614 122.623 119.914 0.158 0.000 2.888 154 V HA 0.423 4.543 4.120 0.000 0.000 0.309 154 V C -0.829 175.286 176.094 0.034 0.000 1.114 154 V CA -0.917 61.449 62.300 0.110 0.000 0.940 154 V CB 1.798 33.719 31.823 0.163 0.000 1.021 154 V HN 0.869 nan 8.190 nan 0.000 0.426 155 L N 4.723 125.967 121.223 0.036 0.000 2.353 155 L HA 0.515 4.855 4.340 0.000 0.000 0.269 155 L C -0.338 176.550 176.870 0.029 0.000 1.085 155 L CA -0.284 54.562 54.840 0.010 0.000 0.938 155 L CB 0.503 42.563 42.059 0.002 0.000 1.312 155 L HN 0.664 nan 8.230 nan 0.000 0.429 156 L N 5.653 126.887 121.223 0.019 0.000 2.623 156 L HA 0.221 4.561 4.340 0.000 0.000 0.281 156 L C -0.514 176.371 176.870 0.024 0.000 1.150 156 L CA 0.498 55.373 54.840 0.059 0.000 0.965 156 L CB 0.187 42.264 42.059 0.030 0.000 1.303 156 L HN 0.299 nan 8.230 nan 0.000 0.467 157 V N 4.773 124.719 119.914 0.053 0.000 2.432 157 V HA 0.610 4.730 4.120 0.000 0.000 0.275 157 V C 0.457 176.580 176.094 0.049 0.000 1.043 157 V CA -0.146 62.174 62.300 0.034 0.000 0.925 157 V CB 1.087 32.931 31.823 0.034 0.000 0.985 157 V HN 0.852 nan 8.190 nan 0.000 0.466 158 T N 2.705 117.256 114.554 -0.005 0.000 2.886 158 T HA 0.498 4.848 4.350 0.000 0.000 0.330 158 T C 0.836 175.495 174.700 -0.068 0.000 1.488 158 T CA 0.247 62.323 62.100 -0.041 0.000 1.054 158 T CB 1.695 70.470 68.868 -0.156 0.000 1.348 158 T HN 0.705 nan 8.240 nan 0.000 0.489 159 G N 1.796 110.558 108.800 -0.064 0.000 2.603 159 G HA2 0.104 4.064 3.960 0.000 0.000 0.214 159 G HA3 0.104 4.064 3.960 0.000 0.000 0.214 159 G C 0.577 175.417 174.900 -0.099 0.000 1.140 159 G CA -0.137 44.928 45.100 -0.058 0.000 0.800 159 G HN 0.793 nan 8.290 nan 0.000 0.533 160 N N 0.593 119.194 118.700 -0.165 0.000 2.442 160 N HA 0.083 4.823 4.740 0.000 0.000 0.265 160 N C 0.632 176.027 175.510 -0.193 0.000 1.138 160 N CA -0.127 52.808 53.050 -0.192 0.000 0.956 160 N CB 0.772 39.090 38.487 -0.282 0.000 1.067 160 N HN 0.177 nan 8.380 nan 0.000 0.474 161 E N 2.655 122.770 120.200 -0.143 0.000 2.427 161 E HA -0.097 4.253 4.350 0.000 0.000 0.196 161 E C 1.117 177.631 176.600 -0.144 0.000 1.028 161 E CA 0.436 56.758 56.400 -0.129 0.000 0.864 161 E CB 0.254 29.898 29.700 -0.093 0.000 0.813 161 E HN 0.615 nan 8.360 nan 0.000 0.514 162 L N -0.176 120.951 121.223 -0.160 0.000 2.131 162 L HA -0.107 4.233 4.340 0.000 0.000 0.206 162 L C 2.170 178.919 176.870 -0.202 0.000 1.087 162 L CA 0.974 55.722 54.840 -0.153 0.000 0.767 162 L CB -0.439 41.541 42.059 -0.131 0.000 0.917 162 L HN 0.011 nan 8.230 nan 0.000 0.441 163 V N -0.769 118.965 119.914 -0.300 0.000 2.392 163 V HA -0.291 3.829 4.120 0.000 0.000 0.249 163 V C 2.730 178.630 176.094 -0.324 0.000 1.059 163 V CA 1.327 63.398 62.300 -0.380 0.000 1.051 163 V CB -0.635 30.802 31.823 -0.642 0.000 0.658 163 V HN 0.315 nan 8.190 nan 0.000 0.455 164 R N 0.516 120.857 120.500 -0.265 0.000 2.103 164 R HA -0.117 4.223 4.340 0.000 0.000 0.234 164 R C 2.485 178.647 176.300 -0.230 0.000 1.132 164 R CA 1.592 57.554 56.100 -0.231 0.000 0.925 164 R CB -0.679 29.520 30.300 -0.168 0.000 0.842 164 R HN 0.389 nan 8.270 nan 0.000 0.430 165 R N 0.236 120.629 120.500 -0.178 0.000 2.140 165 R HA -0.208 4.132 4.340 0.000 0.000 0.250 165 R C 2.055 178.253 176.300 -0.169 0.000 1.150 165 R CA 1.696 57.711 56.100 -0.143 0.000 0.966 165 R CB -1.048 29.190 30.300 -0.104 0.000 0.869 165 R HN 0.351 nan 8.270 nan 0.000 0.445 166 A N 1.541 124.231 122.820 -0.218 0.000 1.821 166 A HA -0.020 4.300 4.320 0.000 0.000 0.215 166 A C 2.308 179.629 177.584 -0.438 0.000 1.216 166 A CA 1.784 53.673 52.037 -0.247 0.000 0.615 166 A CB -0.924 17.950 19.000 -0.210 0.000 0.862 166 A HN 0.381 nan 8.150 nan 0.000 0.450 167 A N -1.037 121.287 122.820 -0.827 0.000 2.239 167 A HA 0.030 4.350 4.320 0.000 0.000 0.209 167 A C 1.982 179.302 177.584 -0.440 0.000 1.171 167 A CA 1.163 52.693 52.037 -0.845 0.000 0.768 167 A CB -0.599 17.746 19.000 -1.092 0.000 0.790 167 A HN 0.590 nan 8.150 nan 0.000 0.478 168 R N 0.317 120.627 120.500 -0.316 0.000 2.096 168 R HA -0.172 4.168 4.340 0.000 0.000 0.229 168 R C 2.142 178.349 176.300 -0.156 0.000 1.134 168 R CA 1.821 57.799 56.100 -0.203 0.000 0.917 168 R CB -0.327 29.880 30.300 -0.156 0.000 0.832 168 R HN 0.564 nan 8.270 nan 0.000 0.430 169 N N 0.766 119.391 118.700 -0.124 0.000 2.331 169 N HA -0.127 4.613 4.740 0.000 0.000 0.180 169 N C -0.013 175.453 175.510 -0.073 0.000 1.019 169 N CA 0.177 53.181 53.050 -0.076 0.000 0.881 169 N CB -0.218 38.244 38.487 -0.042 0.000 0.972 169 N HN 0.069 nan 8.380 nan 0.000 0.435 170 L N 3.505 124.655 121.223 -0.122 0.000 2.660 170 L HA 0.029 4.369 4.340 0.000 0.000 0.272 170 L C -1.264 175.520 176.870 -0.144 0.000 1.194 170 L CA -0.499 54.266 54.840 -0.126 0.000 0.945 170 L CB 0.388 42.282 42.059 -0.275 0.000 1.212 170 L HN 0.087 nan 8.230 nan 0.000 0.490 171 P HA -0.183 nan 4.420 nan 0.000 0.214 171 P C 1.217 178.556 177.300 0.065 0.000 1.162 171 P CA 1.574 64.709 63.100 0.058 0.000 0.879 171 P CB -0.426 31.366 31.700 0.153 0.000 0.786 172 W N 0.543 121.869 121.300 0.043 0.000 2.848 172 W HA 0.255 4.915 4.660 -0.000 0.000 0.241 172 W C -0.718 175.837 176.519 0.059 0.000 1.289 172 W CA 0.005 57.379 57.345 0.049 0.000 1.396 172 W CB -1.110 28.385 29.460 0.059 0.000 1.138 172 W HN -0.302 nan 8.180 nan 0.000 0.677 173 V N 2.261 121.931 119.914 -0.406 0.000 2.841 173 V HA 0.367 4.487 4.120 0.000 0.000 0.310 173 V C -0.148 175.800 176.094 -0.244 0.000 1.090 173 V CA -1.201 60.867 62.300 -0.386 0.000 0.930 173 V CB 1.761 33.187 31.823 -0.662 0.000 1.014 173 V HN -0.111 nan 8.190 nan 0.000 0.425 174 V N 0.408 120.229 119.914 -0.153 0.000 2.384 174 V HA 0.633 4.753 4.120 0.000 0.000 0.287 174 V C 0.208 176.230 176.094 -0.120 0.000 1.020 174 V CA -0.326 61.904 62.300 -0.118 0.000 0.850 174 V CB 1.102 32.888 31.823 -0.062 0.000 0.987 174 V HN 0.884 nan 8.190 nan 0.000 0.436 175 T N 4.520 118.988 114.554 -0.144 0.000 2.802 175 T HA 0.560 4.910 4.350 0.000 0.000 0.305 175 T C -0.723 173.926 174.700 -0.085 0.000 1.053 175 T CA 0.306 62.323 62.100 -0.138 0.000 1.058 175 T CB 0.656 69.427 68.868 -0.162 0.000 0.988 175 T HN 0.939 nan 8.240 nan 0.000 0.539 176 L N 2.224 123.403 121.223 -0.073 0.000 2.643 176 L HA 0.649 4.989 4.340 0.000 0.000 0.257 176 L C -0.436 176.412 176.870 -0.037 0.000 0.922 176 L CA -0.289 54.525 54.840 -0.043 0.000 0.909 176 L CB 1.143 43.188 42.059 -0.022 0.000 1.424 176 L HN 0.861 nan 8.230 nan 0.000 0.422 177 A N 5.604 128.407 122.820 -0.028 0.000 2.327 177 A HA 0.661 4.981 4.320 0.000 0.000 0.255 177 A C -1.905 175.681 177.584 0.003 0.000 1.099 177 A CA -0.474 51.550 52.037 -0.021 0.000 0.801 177 A CB -0.367 18.622 19.000 -0.019 0.000 1.062 177 A HN 0.697 nan 8.150 nan 0.000 0.496 178 P HA -0.167 nan 4.420 nan 0.000 0.213 178 P C 0.612 177.942 177.300 0.050 0.000 1.170 178 P CA 1.666 64.791 63.100 0.041 0.000 0.898 178 P CB -0.018 31.710 31.700 0.046 0.000 0.787 179 E N -0.098 120.125 120.200 0.039 0.000 2.265 179 E HA -0.039 4.311 4.350 0.000 0.000 0.196 179 E C 2.228 178.856 176.600 0.047 0.000 0.996 179 E CA 1.182 57.608 56.400 0.044 0.000 0.832 179 E CB -1.497 28.220 29.700 0.028 0.000 0.756 179 E HN 0.317 nan 8.360 nan 0.000 0.491 180 G N 0.778 109.598 108.800 0.034 0.000 2.653 180 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 180 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 180 G C 0.360 175.288 174.900 0.047 0.000 1.138 180 G CA -0.191 44.928 45.100 0.032 0.000 0.782 180 G HN 0.180 nan 8.290 nan 0.000 0.535 181 L N 1.755 123.012 121.223 0.057 0.000 2.660 181 L HA 0.088 4.428 4.340 0.000 0.000 0.272 181 L C -0.137 176.786 176.870 0.088 0.000 1.194 181 L CA -0.041 54.836 54.840 0.062 0.000 0.945 181 L CB -0.149 41.958 42.059 0.081 0.000 1.212 181 L HN 0.440 nan 8.230 nan 0.000 0.490 182 N N 0.851 119.604 118.700 0.089 0.000 2.287 182 N HA 0.273 5.013 4.740 0.000 0.000 0.289 182 N C 0.359 175.946 175.510 0.128 0.000 1.066 182 N CA -0.889 52.236 53.050 0.126 0.000 0.841 182 N CB 1.556 40.126 38.487 0.138 0.000 1.599 182 N HN 0.144 nan 8.380 nan 0.000 0.476 183 V N -0.576 119.423 119.914 0.141 0.000 2.546 183 V HA -0.260 3.860 4.120 0.000 0.000 0.254 183 V C 1.751 177.925 176.094 0.134 0.000 1.076 183 V CA 1.398 63.771 62.300 0.121 0.000 1.087 183 V CB -1.268 30.628 31.823 0.122 0.000 0.674 183 V HN 0.755 nan 8.190 nan 0.000 0.470 184 Y N 2.752 123.079 120.300 0.045 0.000 2.070 184 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 184 Y C 2.164 178.079 175.900 0.024 0.000 1.148 184 Y CA 2.439 60.556 58.100 0.029 0.000 1.125 184 Y CB -0.671 37.794 38.460 0.008 0.000 0.975 184 Y HN 0.349 nan 8.280 nan 0.000 0.492 185 D N -0.110 120.297 120.400 0.012 0.000 2.264 185 D HA -0.131 4.509 4.640 0.000 0.000 0.208 185 D C 2.142 178.398 176.300 -0.074 0.000 0.966 185 D CA 0.957 54.906 54.000 -0.085 0.000 0.864 185 D CB -0.074 40.743 40.800 0.029 0.000 0.933 185 D HN 0.309 nan 8.370 nan 0.000 0.499 186 I N 0.323 120.876 120.570 -0.029 0.000 2.110 186 I HA -0.159 4.011 4.170 0.000 0.000 0.236 186 I C 2.202 178.299 176.117 -0.034 0.000 1.068 186 I CA 0.854 62.143 61.300 -0.019 0.000 1.333 186 I CB -1.108 36.896 38.000 0.007 0.000 1.054 186 I HN -0.052 nan 8.210 nan 0.000 0.402 187 V N 1.116 121.010 119.914 -0.034 0.000 3.241 187 V HA -0.146 3.974 4.120 0.000 0.000 0.269 187 V C 2.549 178.591 176.094 -0.086 0.000 1.151 187 V CA 1.061 63.343 62.300 -0.031 0.000 1.158 187 V CB -1.143 30.683 31.823 0.005 0.000 0.764 187 V HN 0.396 nan 8.190 nan 0.000 0.508 188 R N 1.199 121.598 120.500 -0.168 0.000 2.073 188 R HA -0.064 4.276 4.340 0.000 0.000 0.229 188 R C 1.382 177.620 176.300 -0.103 0.000 1.120 188 R CA 1.445 57.409 56.100 -0.227 0.000 0.967 188 R CB -0.060 30.005 30.300 -0.391 0.000 0.862 188 R HN 0.659 nan 8.270 nan 0.000 0.436 189 T N -2.213 112.305 114.554 -0.060 0.000 2.902 189 T HA 0.203 4.553 4.350 0.000 0.000 0.280 189 T C 0.645 175.355 174.700 0.016 0.000 0.992 189 T CA -0.788 61.309 62.100 -0.006 0.000 1.015 189 T CB 1.787 70.662 68.868 0.011 0.000 1.044 189 T HN 0.184 nan 8.240 nan 0.000 0.520 190 E N -0.014 120.213 120.200 0.045 0.000 2.140 190 E HA 0.102 4.452 4.350 0.000 0.000 0.191 190 E C 0.841 177.474 176.600 0.054 0.000 0.973 190 E CA 0.374 56.802 56.400 0.047 0.000 0.829 190 E CB 0.318 30.052 29.700 0.056 0.000 0.781 190 E HN 0.431 nan 8.360 nan 0.000 0.466 191 R N 0.648 121.194 120.500 0.077 0.000 2.732 191 R HA 0.566 4.906 4.340 0.000 0.000 0.278 191 R C -1.061 175.282 176.300 0.071 0.000 0.976 191 R CA -0.616 55.532 56.100 0.081 0.000 0.963 191 R CB 1.724 32.096 30.300 0.120 0.000 1.150 191 R HN -0.014 nan 8.270 nan 0.000 0.478 192 L N 2.434 123.694 121.223 0.062 0.000 2.406 192 L HA 0.512 4.852 4.340 0.000 0.000 0.272 192 L C -1.626 175.287 176.870 0.072 0.000 0.980 192 L CA -0.791 54.082 54.840 0.054 0.000 0.831 192 L CB 1.920 43.994 42.059 0.025 0.000 1.253 192 L HN 0.333 nan 8.230 nan 0.000 0.406 193 V N 6.150 126.125 119.914 0.102 0.000 2.482 193 V HA 0.519 4.639 4.120 0.000 0.000 0.295 193 V C -0.218 175.970 176.094 0.158 0.000 1.026 193 V CA -0.405 61.979 62.300 0.140 0.000 0.856 193 V CB 1.725 33.676 31.823 0.213 0.000 1.001 193 V HN 0.844 nan 8.190 nan 0.000 0.424 194 M N 1.753 121.443 119.600 0.151 0.000 2.457 194 M HA 0.736 5.216 4.480 0.000 0.000 0.300 194 M C -0.835 175.589 176.300 0.207 0.000 1.141 194 M CA -0.704 54.699 55.300 0.171 0.000 0.901 194 M CB 1.974 34.660 32.600 0.142 0.000 1.687 194 M HN 0.519 nan 8.290 nan 0.000 0.449 195 D N 2.054 122.594 120.400 0.234 0.000 2.472 195 D HA 0.103 4.743 4.640 0.000 0.000 0.237 195 D C 0.614 177.053 176.300 0.231 0.000 1.141 195 D CA 0.098 54.248 54.000 0.250 0.000 0.875 195 D CB 0.890 41.819 40.800 0.215 0.000 1.192 195 D HN 0.786 nan 8.370 nan 0.000 0.450 196 L N 2.151 123.491 121.223 0.195 0.000 2.042 196 L HA -0.141 4.199 4.340 0.000 0.000 0.210 196 L C 2.092 179.121 176.870 0.264 0.000 1.076 196 L CA 1.450 56.413 54.840 0.205 0.000 0.749 196 L CB -0.527 41.604 42.059 0.119 0.000 0.893 196 L HN 0.632 nan 8.230 nan 0.000 0.432 197 D N 0.413 120.929 120.400 0.193 0.000 2.144 197 D HA -0.189 4.451 4.640 0.000 0.000 0.199 197 D C 2.073 178.477 176.300 0.173 0.000 0.984 197 D CA 1.473 55.569 54.000 0.160 0.000 0.834 197 D CB 0.319 41.184 40.800 0.108 0.000 0.955 197 D HN 0.308 nan 8.370 nan 0.000 0.465 198 A N -0.459 122.472 122.820 0.185 0.000 2.014 198 A HA -0.118 4.202 4.320 0.000 0.000 0.218 198 A C 2.052 179.792 177.584 0.260 0.000 1.163 198 A CA 0.836 52.979 52.037 0.176 0.000 0.652 198 A CB -1.162 17.923 19.000 0.142 0.000 0.808 198 A HN 0.462 nan 8.150 nan 0.000 0.449 199 W N 0.815 122.196 121.300 0.134 0.000 2.436 199 W HA -0.067 4.593 4.660 0.000 0.000 0.284 199 W C 2.062 178.717 176.519 0.227 0.000 1.225 199 W CA 1.439 58.909 57.345 0.208 0.000 1.271 199 W CB 0.101 29.655 29.460 0.158 0.000 1.114 199 W HN 0.540 nan 8.180 nan 0.000 0.559 200 E N -0.361 120.024 120.200 0.308 0.000 2.047 200 E HA -0.241 4.109 4.350 0.000 0.000 0.191 200 E C 2.110 178.726 176.600 0.025 0.000 0.987 200 E CA 1.709 58.197 56.400 0.148 0.000 0.799 200 E CB -0.506 29.287 29.700 0.155 0.000 0.752 200 E HN 0.115 nan 8.360 nan 0.000 0.449 201 V N 0.499 120.450 119.914 0.063 0.000 2.515 201 V HA -0.163 3.957 4.120 0.000 0.000 0.250 201 V C 1.918 178.013 176.094 0.002 0.000 1.058 201 V CA 1.724 64.039 62.300 0.025 0.000 1.064 201 V CB -0.595 31.258 31.823 0.050 0.000 0.675 201 V HN 0.472 nan 8.190 nan 0.000 0.461 202 F N 0.645 120.513 119.950 -0.135 0.000 2.234 202 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 202 F C 2.273 177.879 175.800 -0.323 0.000 1.087 202 F CA 1.728 59.597 58.000 -0.218 0.000 1.340 202 F CB -0.242 38.594 39.000 -0.273 0.000 1.031 202 F HN 0.185 nan 8.300 nan 0.000 0.500 203 Q N 0.381 119.850 119.800 -0.552 0.000 2.230 203 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 203 Q C 2.034 177.801 176.000 -0.388 0.000 0.963 203 Q CA 0.970 56.398 55.803 -0.626 0.000 0.866 203 Q CB -0.833 27.628 28.738 -0.461 0.000 0.931 203 Q HN 0.486 nan 8.270 nan 0.000 0.452 204 N N 1.542 120.094 118.700 -0.247 0.000 2.084 204 N HA -0.149 4.591 4.740 0.000 0.000 0.190 204 N C 1.628 177.027 175.510 -0.185 0.000 1.030 204 N CA 1.172 54.124 53.050 -0.163 0.000 0.849 204 N CB 0.101 38.533 38.487 -0.091 0.000 1.012 204 N HN 0.196 nan 8.380 nan 0.000 0.423 205 R N -0.041 120.329 120.500 -0.217 0.000 2.066 205 R HA 0.099 4.439 4.340 0.000 0.000 0.232 205 R C 0.549 176.690 176.300 -0.265 0.000 1.131 205 R CA 1.233 57.215 56.100 -0.197 0.000 0.955 205 R CB -0.111 30.098 30.300 -0.152 0.000 0.851 205 R HN 0.391 nan 8.270 nan 0.000 0.432 206 I N -3.725 116.576 120.570 -0.450 0.000 2.685 206 I HA 0.705 4.875 4.170 0.000 0.000 0.289 206 I C -0.645 175.093 176.117 -0.632 0.000 1.292 206 I CA -1.019 60.007 61.300 -0.458 0.000 1.050 206 I CB 2.559 40.317 38.000 -0.404 0.000 1.301 206 I HN 0.135 nan 8.210 nan 0.000 0.425 207 G N 0.000 108.558 108.800 -0.404 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 44.879 45.100 -0.369 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925