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 2wvq_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRGSNVAGLF NNCVACFEYV QLGRHFGRDY ERCQLRLDIA KARLSRWGEA DATA SEQUENCE VKINDDPRFH SDAPTDKSVQ LAKSIVEEIL LLFESAQKTS KRYELVADQQ DATA SEQUENCE DLVVFEDKDM KPIGRALHRR LNDLVSRRQK XXXXXXKTAW ALYDGKSLEK DATA SEQUENCE IVDQVARFVD ELEKAFPIEA VCHKLAEIEI EEVEDEASLT ILKDAAGGID DATA SEQUENCE AAMSDAAAQK IDA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.311 177.300 0.019 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.708 31.700 0.013 0.000 0.726 10 R N 1.289 121.802 120.500 0.022 0.000 2.248 10 R HA 0.546 4.885 4.340 -0.000 0.000 0.337 10 R C 1.020 177.338 176.300 0.031 0.000 1.085 10 R CA -0.250 55.866 56.100 0.027 0.000 0.934 10 R CB 0.887 31.205 30.300 0.031 0.000 1.034 10 R HN 0.524 nan 8.270 nan 0.000 0.465 11 G N 1.625 110.443 108.800 0.030 0.000 2.716 11 G HA2 0.036 3.996 3.960 -0.000 0.000 0.251 11 G HA3 0.036 3.996 3.960 -0.000 0.000 0.251 11 G C 0.097 175.020 174.900 0.038 0.000 1.224 11 G CA -0.600 44.519 45.100 0.031 0.000 0.891 11 G HN 0.611 nan 8.290 nan 0.000 0.561 12 S N -0.026 115.695 115.700 0.036 0.000 2.601 12 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 12 S C 0.100 174.729 174.600 0.049 0.000 1.305 12 S CA -0.630 57.595 58.200 0.041 0.000 1.022 12 S CB 1.087 64.307 63.200 0.035 0.000 0.940 12 S HN 0.930 nan 8.310 nan 0.000 0.525 13 N N 0.012 118.745 118.700 0.055 0.000 2.697 13 N HA 0.293 5.033 4.740 -0.000 0.000 0.272 13 N C 0.434 175.991 175.510 0.078 0.000 1.381 13 N CA -0.981 52.107 53.050 0.063 0.000 0.797 13 N CB 1.270 39.790 38.487 0.055 0.000 1.523 13 N HN 0.322 nan 8.380 nan 0.000 0.518 14 V N 0.430 120.417 119.914 0.122 0.000 2.295 14 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 14 V C 2.663 178.838 176.094 0.135 0.000 1.049 14 V CA 2.649 65.062 62.300 0.188 0.000 1.024 14 V CB -1.267 30.792 31.823 0.394 0.000 0.648 14 V HN 0.871 nan 8.190 nan 0.000 0.447 15 A N 0.572 123.387 122.820 -0.008 0.000 1.877 15 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 15 A C 2.434 180.071 177.584 0.087 0.000 1.186 15 A CA 2.057 54.059 52.037 -0.059 0.000 0.620 15 A CB -1.355 17.383 19.000 -0.435 0.000 0.822 15 A HN 0.521 nan 8.150 nan 0.000 0.443 16 G N 0.019 108.843 108.800 0.040 0.000 2.480 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 16 G C 1.570 176.515 174.900 0.075 0.000 1.200 16 G CA 1.171 46.311 45.100 0.067 0.000 0.782 16 G HN 0.438 nan 8.290 nan 0.000 0.554 17 L N -0.663 120.609 121.223 0.082 0.000 2.012 17 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 17 L C 2.598 179.521 176.870 0.089 0.000 1.073 17 L CA 1.413 56.296 54.840 0.071 0.000 0.748 17 L CB -0.582 41.518 42.059 0.069 0.000 0.891 17 L HN 0.255 nan 8.230 nan 0.000 0.431 18 F N 1.454 121.412 119.950 0.013 0.000 2.095 18 F HA -0.258 4.268 4.527 -0.000 0.000 0.298 18 F C 2.412 178.229 175.800 0.028 0.000 1.104 18 F CA 1.751 59.769 58.000 0.029 0.000 1.232 18 F CB -0.341 38.697 39.000 0.063 0.000 0.987 18 F HN 0.109 nan 8.300 nan 0.000 0.475 19 N N 0.812 119.513 118.700 0.001 0.000 2.166 19 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 19 N C 1.681 177.111 175.510 -0.134 0.000 1.019 19 N CA 1.256 54.244 53.050 -0.102 0.000 0.856 19 N CB -0.860 37.651 38.487 0.040 0.000 0.993 19 N HN 0.509 nan 8.380 nan 0.000 0.426 20 N N 0.513 119.167 118.700 -0.077 0.000 2.084 20 N HA -0.103 4.636 4.740 -0.000 0.000 0.190 20 N C 1.679 177.108 175.510 -0.136 0.000 1.030 20 N CA 1.136 54.144 53.050 -0.071 0.000 0.849 20 N CB -0.024 38.444 38.487 -0.031 0.000 1.012 20 N HN 0.224 nan 8.380 nan 0.000 0.423 21 C N 0.368 119.575 119.300 -0.155 0.000 2.413 21 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 21 C C 2.878 177.782 174.990 -0.143 0.000 1.228 21 C CA 0.369 59.294 59.018 -0.155 0.000 1.731 21 C CB -1.139 26.559 27.740 -0.070 0.000 2.042 21 C HN 0.255 nan 8.230 nan 0.000 0.468 22 V N 1.620 121.393 119.914 -0.235 0.000 2.282 22 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 22 V C 2.697 178.761 176.094 -0.050 0.000 1.057 22 V CA 2.399 64.618 62.300 -0.135 0.000 1.032 22 V CB -1.360 30.248 31.823 -0.359 0.000 0.645 22 V HN 0.638 nan 8.190 nan 0.000 0.447 23 A N -1.396 121.339 122.820 -0.142 0.000 2.067 23 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 23 A C 2.292 179.752 177.584 -0.207 0.000 1.158 23 A CA 1.772 53.710 52.037 -0.165 0.000 0.661 23 A CB -1.010 17.928 19.000 -0.103 0.000 0.801 23 A HN 0.608 nan 8.150 nan 0.000 0.452 24 C N -1.633 117.500 119.300 -0.278 0.000 2.411 24 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 24 C C 2.306 177.012 174.990 -0.472 0.000 1.288 24 C CA 0.881 59.604 59.018 -0.492 0.000 1.764 24 C CB -1.779 25.109 27.740 -1.419 0.000 1.974 24 C HN 0.675 nan 8.230 nan 0.000 0.498 25 F N 0.965 120.690 119.950 -0.375 0.000 2.234 25 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 25 F C 2.264 177.954 175.800 -0.183 0.000 1.087 25 F CA 1.452 59.352 58.000 -0.167 0.000 1.340 25 F CB -0.484 38.452 39.000 -0.107 0.000 1.031 25 F HN 0.156 nan 8.300 nan 0.000 0.500 26 E N -0.932 119.184 120.200 -0.140 0.000 2.209 26 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 26 E C 1.355 177.789 176.600 -0.277 0.000 0.993 26 E CA 1.272 57.492 56.400 -0.300 0.000 0.819 26 E CB -0.338 29.015 29.700 -0.579 0.000 0.745 26 E HN 0.561 nan 8.360 nan 0.000 0.477 27 Y N -1.336 118.947 120.300 -0.029 0.000 2.457 27 Y HA 0.178 4.728 4.550 -0.000 0.000 0.263 27 Y C 0.491 176.192 175.900 -0.331 0.000 1.164 27 Y CA -0.653 57.416 58.100 -0.052 0.000 1.274 27 Y CB 0.990 39.530 38.460 0.134 0.000 1.097 27 Y HN -0.131 nan 8.280 nan 0.000 0.523 28 V N 2.220 121.958 119.914 -0.292 0.000 2.461 28 V HA 0.222 4.341 4.120 -0.000 0.000 0.275 28 V C -0.581 175.287 176.094 -0.377 0.000 1.047 28 V CA -0.286 61.620 62.300 -0.656 0.000 0.955 28 V CB 0.985 32.476 31.823 -0.554 0.000 0.988 28 V HN 0.224 nan 8.190 nan 0.000 0.471 29 Q N 5.788 125.334 119.800 -0.423 0.000 2.297 29 Q HA 0.645 4.985 4.340 -0.000 0.000 0.268 29 Q C -1.295 174.547 176.000 -0.263 0.000 1.045 29 Q CA -0.806 54.854 55.803 -0.239 0.000 0.861 29 Q CB 2.680 31.314 28.738 -0.174 0.000 1.344 29 Q HN 0.671 nan 8.270 nan 0.000 0.452 30 L N 1.001 122.134 121.223 -0.150 0.000 2.313 30 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 30 L C 0.506 177.450 176.870 0.123 0.000 1.013 30 L CA -0.887 53.874 54.840 -0.132 0.000 0.816 30 L CB 1.453 43.292 42.059 -0.367 0.000 1.236 30 L HN 0.725 nan 8.230 nan 0.000 0.419 31 G N 1.544 110.493 108.800 0.249 0.000 2.606 31 G HA2 0.147 4.107 3.960 -0.000 0.000 0.252 31 G HA3 0.147 4.107 3.960 -0.000 0.000 0.252 31 G C 0.982 176.147 174.900 0.442 0.000 1.206 31 G CA -0.479 44.798 45.100 0.295 0.000 0.861 31 G HN 0.915 nan 8.290 nan 0.000 0.561 32 R N -0.996 119.578 120.500 0.124 0.000 2.200 32 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 32 R C 1.529 177.919 176.300 0.150 0.000 1.127 32 R CA 1.874 57.913 56.100 -0.103 0.000 0.989 32 R CB -0.465 29.682 30.300 -0.255 0.000 0.869 32 R HN 0.666 nan 8.270 nan 0.000 0.459 33 H N -0.661 118.550 119.070 0.235 0.000 2.547 33 H HA 0.073 4.629 4.556 0.000 0.000 0.272 33 H C 0.952 176.313 175.328 0.055 0.000 0.989 33 H CA 1.072 57.180 56.048 0.101 0.000 1.214 33 H CB -0.005 29.741 29.762 -0.027 0.000 1.389 33 H HN 0.150 nan 8.280 nan 0.000 0.577 34 F N 0.342 120.498 119.950 0.342 0.000 2.216 34 F HA -0.109 4.418 4.527 0.000 0.000 0.300 34 F C 2.210 178.104 175.800 0.157 0.000 1.085 34 F CA 1.072 59.200 58.000 0.214 0.000 1.326 34 F CB -0.580 38.516 39.000 0.160 0.000 1.027 34 F HN 0.352 nan 8.300 nan 0.000 0.497 35 G N 0.985 110.063 108.800 0.463 0.000 2.611 35 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.301 35 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.301 35 G C 1.250 176.235 174.900 0.141 0.000 1.233 35 G CA 0.742 46.047 45.100 0.341 0.000 0.993 35 G HN 0.471 nan 8.290 nan 0.000 0.553 36 R N 0.438 121.000 120.500 0.103 0.000 2.241 36 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 36 R C 1.314 177.617 176.300 0.005 0.000 1.101 36 R CA 2.027 58.152 56.100 0.042 0.000 0.995 36 R CB -0.289 30.039 30.300 0.046 0.000 0.870 36 R HN 0.473 nan 8.270 nan 0.000 0.463 37 D N 0.406 120.833 120.400 0.045 0.000 2.355 37 D HA -0.104 4.536 4.640 -0.000 0.000 0.218 37 D C 1.294 177.591 176.300 -0.004 0.000 1.004 37 D CA 0.378 54.407 54.000 0.048 0.000 0.880 37 D CB -0.180 40.697 40.800 0.127 0.000 0.911 37 D HN 0.278 nan 8.370 nan 0.000 0.528 38 Y N 2.303 122.444 120.300 -0.264 0.000 2.069 38 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 38 Y C 2.177 177.844 175.900 -0.388 0.000 1.175 38 Y CA 2.049 59.834 58.100 -0.526 0.000 1.134 38 Y CB -0.284 37.395 38.460 -1.302 0.000 0.965 38 Y HN -0.037 nan 8.280 nan 0.000 0.498 39 E N 0.155 119.964 120.200 -0.652 0.000 2.023 39 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 39 E C 2.418 178.739 176.600 -0.466 0.000 1.003 39 E CA 2.029 58.033 56.400 -0.661 0.000 0.809 39 E CB -0.313 29.194 29.700 -0.322 0.000 0.755 39 E HN 0.675 nan 8.360 nan 0.000 0.449 40 R N -0.046 120.293 120.500 -0.269 0.000 2.115 40 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 40 R C 2.374 178.567 176.300 -0.177 0.000 1.111 40 R CA 1.526 57.516 56.100 -0.183 0.000 0.976 40 R CB -0.866 29.373 30.300 -0.101 0.000 0.870 40 R HN 0.188 nan 8.270 nan 0.000 0.445 41 C N 0.864 120.048 119.300 -0.193 0.000 2.429 41 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 41 C C 2.702 177.544 174.990 -0.248 0.000 1.262 41 C CA 1.047 59.965 59.018 -0.167 0.000 1.733 41 C CB -0.726 26.936 27.740 -0.130 0.000 2.010 41 C HN 0.628 nan 8.230 nan 0.000 0.483 42 Q N 0.889 120.442 119.800 -0.412 0.000 2.084 42 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 42 Q C 1.963 177.858 176.000 -0.176 0.000 0.978 42 Q CA 1.730 57.316 55.803 -0.363 0.000 0.844 42 Q CB -0.517 27.821 28.738 -0.667 0.000 0.898 42 Q HN 0.676 nan 8.270 nan 0.000 0.426 43 L N -0.120 120.994 121.223 -0.181 0.000 2.083 43 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 43 L C 2.553 179.384 176.870 -0.064 0.000 1.083 43 L CA 1.414 56.200 54.840 -0.090 0.000 0.752 43 L CB -0.465 41.535 42.059 -0.098 0.000 0.899 43 L HN 0.207 nan 8.230 nan 0.000 0.433 44 R N -0.401 120.060 120.500 -0.065 0.000 2.083 44 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 44 R C 2.204 178.507 176.300 0.004 0.000 1.137 44 R CA 1.134 57.218 56.100 -0.028 0.000 0.951 44 R CB -0.636 29.654 30.300 -0.016 0.000 0.851 44 R HN 0.197 nan 8.270 nan 0.000 0.434 45 L N 1.722 122.959 121.223 0.024 0.000 2.017 45 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 45 L C 1.784 178.648 176.870 -0.011 0.000 1.073 45 L CA 1.807 56.718 54.840 0.119 0.000 0.745 45 L CB -0.904 41.250 42.059 0.158 0.000 0.894 45 L HN 0.118 nan 8.230 nan 0.000 0.432 46 D N -0.653 119.720 120.400 -0.046 0.000 2.149 46 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 46 D C 2.369 178.566 176.300 -0.172 0.000 0.990 46 D CA 1.352 55.277 54.000 -0.125 0.000 0.839 46 D CB -0.032 40.727 40.800 -0.067 0.000 0.948 46 D HN 0.342 nan 8.370 nan 0.000 0.460 47 I N 1.195 121.699 120.570 -0.109 0.000 2.233 47 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 47 I C 2.560 178.614 176.117 -0.105 0.000 1.093 47 I CA 0.863 62.107 61.300 -0.094 0.000 1.380 47 I CB -0.239 37.728 38.000 -0.056 0.000 1.067 47 I HN -0.096 nan 8.210 nan 0.000 0.413 48 A N 0.744 123.516 122.820 -0.081 0.000 1.892 48 A HA -0.313 4.006 4.320 -0.000 0.000 0.218 48 A C 2.404 179.841 177.584 -0.246 0.000 1.188 48 A CA 2.205 54.212 52.037 -0.051 0.000 0.631 48 A CB -0.634 18.448 19.000 0.136 0.000 0.822 48 A HN 0.364 nan 8.150 nan 0.000 0.447 49 K N -0.612 119.408 120.400 -0.633 0.000 2.097 49 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 49 K C 2.233 178.612 176.600 -0.369 0.000 1.050 49 K CA 1.058 56.814 56.287 -0.886 0.000 0.938 49 K CB -0.325 31.464 32.500 -1.186 0.000 0.718 49 K HN 0.387 nan 8.250 nan 0.000 0.442 50 A N 1.681 124.351 122.820 -0.250 0.000 1.865 50 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 50 A C 2.163 179.707 177.584 -0.067 0.000 1.191 50 A CA 1.784 53.739 52.037 -0.135 0.000 0.623 50 A CB -0.633 18.300 19.000 -0.112 0.000 0.826 50 A HN 0.383 nan 8.150 nan 0.000 0.444 51 R N -1.070 119.397 120.500 -0.054 0.000 2.081 51 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 51 R C 2.056 178.408 176.300 0.086 0.000 1.131 51 R CA 1.626 57.732 56.100 0.010 0.000 0.960 51 R CB -0.380 29.924 30.300 0.007 0.000 0.856 51 R HN 0.442 nan 8.270 nan 0.000 0.436 52 L N 0.679 121.948 121.223 0.077 0.000 2.017 52 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 52 L C 2.351 179.444 176.870 0.373 0.000 1.073 52 L CA 2.382 57.346 54.840 0.207 0.000 0.745 52 L CB -0.751 41.385 42.059 0.128 0.000 0.894 52 L HN 0.318 nan 8.230 nan 0.000 0.432 53 S N -0.688 115.126 115.700 0.189 0.000 2.399 53 S HA -0.284 4.186 4.470 -0.000 0.000 0.231 53 S C 2.254 176.980 174.600 0.210 0.000 1.022 53 S CA 1.250 59.605 58.200 0.258 0.000 0.983 53 S CB -0.724 62.509 63.200 0.055 0.000 0.803 53 S HN 0.566 nan 8.310 nan 0.000 0.480 54 R N -0.341 120.234 120.500 0.126 0.000 2.081 54 R HA -0.142 4.197 4.340 -0.000 0.000 0.235 54 R C 2.169 178.498 176.300 0.048 0.000 1.131 54 R CA 1.677 57.812 56.100 0.058 0.000 0.960 54 R CB -0.654 29.667 30.300 0.035 0.000 0.856 54 R HN 0.655 nan 8.270 nan 0.000 0.436 55 W N 0.817 122.087 121.300 -0.050 0.000 2.318 55 W HA -0.132 4.528 4.660 0.000 0.000 0.313 55 W C 1.917 178.241 176.519 -0.326 0.000 1.221 55 W CA 2.265 59.525 57.345 -0.141 0.000 1.266 55 W CB -0.823 28.582 29.460 -0.091 0.000 1.150 55 W HN 0.208 nan 8.180 nan 0.000 0.496 56 G N -0.168 108.417 108.800 -0.359 0.000 2.446 56 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.217 56 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.217 56 G C 1.267 175.795 174.900 -0.619 0.000 1.168 56 G CA 1.413 45.975 45.100 -0.897 0.000 0.771 56 G HN 0.394 nan 8.290 nan 0.000 0.551 57 E N 0.725 120.741 120.200 -0.307 0.000 2.051 57 E HA -0.005 4.344 4.350 -0.000 0.000 0.192 57 E C 2.725 179.156 176.600 -0.281 0.000 0.991 57 E CA 1.545 57.812 56.400 -0.222 0.000 0.799 57 E CB -0.499 29.134 29.700 -0.112 0.000 0.748 57 E HN 0.311 nan 8.360 nan 0.000 0.449 58 A N 0.162 122.786 122.820 -0.326 0.000 1.902 58 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 58 A C 2.327 179.663 177.584 -0.413 0.000 1.181 58 A CA 1.837 53.693 52.037 -0.302 0.000 0.623 58 A CB -0.767 18.088 19.000 -0.241 0.000 0.818 58 A HN 0.385 nan 8.150 nan 0.000 0.443 59 V N -4.575 114.885 119.914 -0.757 0.000 3.623 59 V HA 0.277 4.396 4.120 -0.000 0.000 0.271 59 V C 0.565 176.364 176.094 -0.492 0.000 1.248 59 V CA 0.732 62.574 62.300 -0.762 0.000 1.156 59 V CB -1.110 29.836 31.823 -1.461 0.000 0.870 59 V HN 0.395 nan 8.190 nan 0.000 0.453 60 K N -0.369 119.768 120.400 -0.438 0.000 3.619 60 K HA -0.199 4.121 4.320 -0.000 0.000 0.275 60 K C 0.385 176.835 176.600 -0.250 0.000 0.993 60 K CA 0.883 57.019 56.287 -0.252 0.000 0.787 60 K CB -2.114 30.318 32.500 -0.113 0.000 1.431 60 K HN 0.658 nan 8.250 nan 0.000 0.451 61 I N 0.045 120.325 120.570 -0.484 0.000 2.394 61 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 61 I C 1.274 177.372 176.117 -0.032 0.000 1.136 61 I CA 1.612 62.566 61.300 -0.577 0.000 1.425 61 I CB 0.063 37.508 38.000 -0.924 0.000 1.079 61 I HN 0.525 nan 8.210 nan 0.000 0.425 62 N N 0.007 118.721 118.700 0.023 0.000 2.422 62 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 62 N C 0.665 176.245 175.510 0.117 0.000 1.080 62 N CA 0.596 53.752 53.050 0.176 0.000 0.893 62 N CB 0.276 38.807 38.487 0.072 0.000 0.973 62 N HN 0.341 nan 8.380 nan 0.000 0.456 63 D N -0.341 120.106 120.400 0.078 0.000 2.455 63 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 63 D C -0.143 176.185 176.300 0.047 0.000 1.070 63 D CA 0.432 54.442 54.000 0.015 0.000 0.881 63 D CB 0.095 40.895 40.800 -0.000 0.000 1.087 63 D HN 0.078 nan 8.370 nan 0.000 0.498 64 D N 2.275 122.774 120.400 0.165 0.000 2.339 64 D HA 0.072 4.712 4.640 -0.000 0.000 0.241 64 D C -1.490 174.956 176.300 0.242 0.000 1.183 64 D CA -2.047 52.062 54.000 0.182 0.000 0.859 64 D CB 1.822 42.777 40.800 0.258 0.000 1.067 64 D HN -0.086 nan 8.370 nan 0.000 0.484 65 P HA -0.120 nan 4.420 nan 0.000 0.228 65 P C 1.275 178.641 177.300 0.109 0.000 1.151 65 P CA 0.455 63.619 63.100 0.106 0.000 0.770 65 P CB 0.441 32.151 31.700 0.017 0.000 0.786 66 R N -0.655 119.824 120.500 -0.036 0.000 2.120 66 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 66 R C 1.720 177.873 176.300 -0.246 0.000 1.123 66 R CA 1.208 57.181 56.100 -0.212 0.000 0.975 66 R CB -0.673 29.364 30.300 -0.437 0.000 0.866 66 R HN 0.190 nan 8.270 nan 0.000 0.446 67 F N -1.514 118.487 119.950 0.085 0.000 2.773 67 F HA 0.070 4.597 4.527 -0.000 0.000 0.304 67 F C 1.232 176.895 175.800 -0.229 0.000 1.129 67 F CA 0.308 58.276 58.000 -0.053 0.000 1.378 67 F CB 0.376 39.287 39.000 -0.148 0.000 1.095 67 F HN 0.117 nan 8.300 nan 0.000 0.565 68 H N -1.246 117.911 119.070 0.145 0.000 2.674 68 H HA 0.236 4.792 4.556 -0.000 0.000 0.274 68 H C 0.512 175.881 175.328 0.068 0.000 1.121 68 H CA 0.148 56.260 56.048 0.105 0.000 1.132 68 H CB 0.519 30.332 29.762 0.084 0.000 1.606 68 H HN 0.132 nan 8.280 nan 0.000 0.558 69 S N -0.335 115.437 115.700 0.120 0.000 2.501 69 S HA 0.092 4.562 4.470 -0.000 0.000 0.301 69 S C 0.618 175.255 174.600 0.061 0.000 1.096 69 S CA -0.513 57.733 58.200 0.078 0.000 1.063 69 S CB 2.520 65.750 63.200 0.050 0.000 1.042 69 S HN 0.053 nan 8.310 nan 0.000 0.494 70 D N 1.475 121.907 120.400 0.053 0.000 2.178 70 D HA 0.100 4.740 4.640 -0.000 0.000 0.201 70 D C 1.004 177.327 176.300 0.037 0.000 0.980 70 D CA 1.450 55.477 54.000 0.044 0.000 0.842 70 D CB -0.083 40.739 40.800 0.037 0.000 0.948 70 D HN 0.914 nan 8.370 nan 0.000 0.472 71 A N 0.827 123.665 122.820 0.031 0.000 3.105 71 A HA 0.469 4.789 4.320 -0.000 0.000 0.336 71 A C -2.470 175.125 177.584 0.018 0.000 1.042 71 A CA -1.045 51.006 52.037 0.024 0.000 0.851 71 A CB 0.408 19.419 19.000 0.019 0.000 1.068 71 A HN 0.175 nan 8.150 nan 0.000 0.477 72 P HA 0.080 nan 4.420 nan 0.000 0.266 72 P C 0.711 178.010 177.300 -0.002 0.000 1.195 72 P CA 0.417 63.520 63.100 0.005 0.000 0.768 72 P CB 0.991 32.703 31.700 0.021 0.000 0.838 73 T N 0.424 114.967 114.554 -0.017 0.000 2.901 73 T HA -0.021 4.329 4.350 -0.000 0.000 0.252 73 T C 0.299 174.985 174.700 -0.024 0.000 1.035 73 T CA 0.854 62.943 62.100 -0.018 0.000 1.142 73 T CB -0.418 68.437 68.868 -0.023 0.000 0.869 73 T HN 0.495 nan 8.240 nan 0.000 0.442 74 D N 1.106 121.483 120.400 -0.038 0.000 2.389 74 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 74 D C 1.161 177.438 176.300 -0.039 0.000 1.128 74 D CA 0.142 54.112 54.000 -0.050 0.000 0.884 74 D CB 0.872 41.626 40.800 -0.075 0.000 1.194 74 D HN 0.016 nan 8.370 nan 0.000 0.441 75 K N 0.972 121.344 120.400 -0.048 0.000 2.044 75 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 75 K C 1.995 178.565 176.600 -0.049 0.000 1.049 75 K CA 1.055 57.319 56.287 -0.038 0.000 0.927 75 K CB -0.121 32.353 32.500 -0.043 0.000 0.713 75 K HN 0.285 nan 8.250 nan 0.000 0.443 76 S N 0.715 116.333 115.700 -0.138 0.000 2.368 76 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 76 S C 2.108 176.706 174.600 -0.003 0.000 1.044 76 S CA 1.596 59.630 58.200 -0.276 0.000 1.062 76 S CB -0.251 62.505 63.200 -0.740 0.000 0.931 76 S HN 0.083 nan 8.310 nan 0.000 0.440 77 V N 1.495 121.473 119.914 0.107 0.000 2.358 77 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 77 V C 2.412 178.639 176.094 0.221 0.000 1.047 77 V CA 1.656 64.138 62.300 0.304 0.000 1.035 77 V CB -0.811 31.043 31.823 0.052 0.000 0.658 77 V HN 0.472 nan 8.190 nan 0.000 0.452 78 Q N -0.621 119.242 119.800 0.106 0.000 2.096 78 Q HA -0.217 4.122 4.340 -0.000 0.000 0.204 78 Q C 2.277 178.333 176.000 0.093 0.000 0.982 78 Q CA 1.429 57.281 55.803 0.082 0.000 0.850 78 Q CB -0.265 28.497 28.738 0.040 0.000 0.901 78 Q HN 0.392 nan 8.270 nan 0.000 0.422 79 L N 0.276 121.557 121.223 0.097 0.000 2.017 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 79 L C 2.348 179.296 176.870 0.131 0.000 1.073 79 L CA 2.042 56.940 54.840 0.098 0.000 0.745 79 L CB -1.552 40.557 42.059 0.084 0.000 0.894 79 L HN 0.180 nan 8.230 nan 0.000 0.432 80 A N -0.450 122.518 122.820 0.247 0.000 1.908 80 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 80 A C 2.404 180.069 177.584 0.136 0.000 1.181 80 A CA 2.132 54.309 52.037 0.233 0.000 0.627 80 A CB -0.511 18.811 19.000 0.537 0.000 0.818 80 A HN 0.391 nan 8.150 nan 0.000 0.445 81 K N -0.010 120.490 120.400 0.167 0.000 2.009 81 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 81 K C 2.292 178.917 176.600 0.042 0.000 1.049 81 K CA 2.052 58.406 56.287 0.111 0.000 0.929 81 K CB -0.533 32.032 32.500 0.109 0.000 0.714 81 K HN 0.331 nan 8.250 nan 0.000 0.440 82 S N -0.195 115.523 115.700 0.030 0.000 2.356 82 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 82 S C 1.902 176.454 174.600 -0.080 0.000 1.032 82 S CA 1.502 59.697 58.200 -0.009 0.000 1.005 82 S CB -0.383 62.824 63.200 0.013 0.000 0.867 82 S HN 0.392 nan 8.310 nan 0.000 0.449 83 I N 0.710 121.225 120.570 -0.091 0.000 2.226 83 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 83 I C 2.326 178.233 176.117 -0.349 0.000 1.100 83 I CA 0.910 62.066 61.300 -0.240 0.000 1.374 83 I CB -0.383 37.535 38.000 -0.136 0.000 1.057 83 I HN 0.190 nan 8.210 nan 0.000 0.413 84 V N 0.629 120.442 119.914 -0.169 0.000 2.427 84 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 84 V C 2.356 178.384 176.094 -0.110 0.000 1.051 84 V CA 1.807 64.045 62.300 -0.103 0.000 1.048 84 V CB -0.459 31.382 31.823 0.029 0.000 0.666 84 V HN 0.429 nan 8.190 nan 0.000 0.456 85 E N -0.429 119.713 120.200 -0.096 0.000 2.085 85 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 85 E C 2.219 178.741 176.600 -0.130 0.000 0.994 85 E CA 1.508 57.861 56.400 -0.079 0.000 0.801 85 E CB -0.109 29.563 29.700 -0.047 0.000 0.743 85 E HN 0.628 nan 8.360 nan 0.000 0.453 86 E N 0.449 120.498 120.200 -0.251 0.000 2.152 86 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 86 E C 2.094 178.447 176.600 -0.412 0.000 0.983 86 E CA 0.424 56.618 56.400 -0.344 0.000 0.818 86 E CB 0.054 29.474 29.700 -0.468 0.000 0.758 86 E HN 0.242 nan 8.360 nan 0.000 0.467 87 I N 0.662 120.937 120.570 -0.492 0.000 2.226 87 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 87 I C 2.101 178.268 176.117 0.084 0.000 1.100 87 I CA 0.570 61.772 61.300 -0.163 0.000 1.374 87 I CB -0.132 37.841 38.000 -0.046 0.000 1.057 87 I HN 0.189 nan 8.210 nan 0.000 0.413 88 L N -0.151 121.093 121.223 0.035 0.000 2.131 88 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 88 L C 2.234 179.140 176.870 0.061 0.000 1.092 88 L CA 1.656 56.542 54.840 0.077 0.000 0.759 88 L CB -0.999 41.066 42.059 0.011 0.000 0.903 88 L HN 0.204 nan 8.230 nan 0.000 0.435 89 L N -1.548 119.680 121.223 0.008 0.000 2.217 89 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 89 L C 2.315 179.189 176.870 0.007 0.000 1.107 89 L CA 1.070 55.911 54.840 0.001 0.000 0.783 89 L CB -1.113 40.940 42.059 -0.010 0.000 0.919 89 L HN 0.199 nan 8.230 nan 0.000 0.442 90 L N -1.342 119.888 121.223 0.012 0.000 2.017 90 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 90 L C 2.310 179.105 176.870 -0.125 0.000 1.073 90 L CA 1.827 56.641 54.840 -0.044 0.000 0.745 90 L CB -0.557 41.476 42.059 -0.044 0.000 0.894 90 L HN 0.116 nan 8.230 nan 0.000 0.432 91 F N -0.136 119.789 119.950 -0.042 0.000 2.206 91 F HA -0.145 4.382 4.527 0.000 0.000 0.298 91 F C 2.591 178.266 175.800 -0.208 0.000 1.090 91 F CA 1.532 59.482 58.000 -0.083 0.000 1.323 91 F CB -0.281 38.680 39.000 -0.065 0.000 1.028 91 F HN 0.232 nan 8.300 nan 0.000 0.492 92 E N 0.109 120.316 120.200 0.011 0.000 2.077 92 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 92 E C 2.213 178.745 176.600 -0.114 0.000 0.989 92 E CA 1.559 57.905 56.400 -0.091 0.000 0.800 92 E CB -0.051 29.617 29.700 -0.053 0.000 0.746 92 E HN 0.262 nan 8.360 nan 0.000 0.452 93 S N 0.562 116.221 115.700 -0.069 0.000 2.359 93 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 93 S C 2.081 176.643 174.600 -0.064 0.000 1.035 93 S CA 1.103 59.270 58.200 -0.055 0.000 1.018 93 S CB -0.361 62.822 63.200 -0.029 0.000 0.876 93 S HN 0.500 nan 8.310 nan 0.000 0.448 94 A N 1.212 123.987 122.820 -0.075 0.000 1.908 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 94 A C 2.108 179.608 177.584 -0.139 0.000 1.181 94 A CA 1.689 53.715 52.037 -0.018 0.000 0.627 94 A CB -0.746 18.318 19.000 0.107 0.000 0.818 94 A HN 0.530 nan 8.150 nan 0.000 0.445 95 Q N -0.453 119.051 119.800 -0.494 0.000 2.135 95 Q HA -0.194 4.145 4.340 -0.000 0.000 0.204 95 Q C 2.100 177.972 176.000 -0.213 0.000 0.981 95 Q CA 1.910 57.320 55.803 -0.656 0.000 0.856 95 Q CB -0.141 28.121 28.738 -0.795 0.000 0.902 95 Q HN 0.661 nan 8.270 nan 0.000 0.425 96 K N -0.613 119.709 120.400 -0.130 0.000 2.062 96 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 96 K C 2.187 178.802 176.600 0.024 0.000 1.051 96 K CA 1.499 57.760 56.287 -0.042 0.000 0.941 96 K CB -0.101 32.376 32.500 -0.038 0.000 0.719 96 K HN 0.140 nan 8.250 nan 0.000 0.440 97 T N 0.882 115.459 114.554 0.040 0.000 2.720 97 T HA -0.186 4.163 4.350 -0.000 0.000 0.268 97 T C 2.061 176.872 174.700 0.185 0.000 1.037 97 T CA 1.829 63.986 62.100 0.095 0.000 1.144 97 T CB -0.279 68.640 68.868 0.085 0.000 0.864 97 T HN 0.284 nan 8.240 nan 0.000 0.444 98 S N 0.843 116.689 115.700 0.244 0.000 2.348 98 S HA -0.147 4.322 4.470 -0.000 0.000 0.221 98 S C 2.040 176.862 174.600 0.370 0.000 1.033 98 S CA 1.460 59.922 58.200 0.437 0.000 1.010 98 S CB -0.269 63.267 63.200 0.560 0.000 0.891 98 S HN 0.441 nan 8.310 nan 0.000 0.442 99 K N 0.457 120.990 120.400 0.222 0.000 2.113 99 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 99 K C 2.574 179.237 176.600 0.105 0.000 1.047 99 K CA 1.655 58.026 56.287 0.140 0.000 0.928 99 K CB -0.179 32.360 32.500 0.065 0.000 0.716 99 K HN 0.366 nan 8.250 nan 0.000 0.446 100 R N -0.792 119.771 120.500 0.105 0.000 2.092 100 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 100 R C 2.249 178.599 176.300 0.085 0.000 1.119 100 R CA 1.482 57.628 56.100 0.076 0.000 0.970 100 R CB -0.361 29.981 30.300 0.070 0.000 0.864 100 R HN 0.297 nan 8.270 nan 0.000 0.440 101 Y N 2.078 122.376 120.300 -0.004 0.000 2.200 101 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 101 Y C 1.856 177.667 175.900 -0.149 0.000 1.137 101 Y CA 1.545 59.593 58.100 -0.086 0.000 1.163 101 Y CB 0.002 38.390 38.460 -0.121 0.000 0.988 101 Y HN 0.029 nan 8.280 nan 0.000 0.518 102 E N -0.449 119.715 120.200 -0.059 0.000 2.153 102 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 102 E C 1.963 178.484 176.600 -0.131 0.000 0.988 102 E CA 0.914 57.239 56.400 -0.126 0.000 0.811 102 E CB -0.249 29.497 29.700 0.077 0.000 0.746 102 E HN 0.320 nan 8.360 nan 0.000 0.466 103 L N 0.109 121.284 121.223 -0.080 0.000 2.127 103 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 103 L C 1.981 178.783 176.870 -0.113 0.000 1.089 103 L CA 1.465 56.264 54.840 -0.068 0.000 0.757 103 L CB -0.095 41.944 42.059 -0.034 0.000 0.899 103 L HN 0.007 nan 8.230 nan 0.000 0.434 104 V N -1.474 118.330 119.914 -0.183 0.000 3.635 104 V HA 0.338 4.458 4.120 -0.000 0.000 0.266 104 V C 1.004 176.925 176.094 -0.289 0.000 1.316 104 V CA 0.391 62.573 62.300 -0.197 0.000 1.060 104 V CB 0.304 32.029 31.823 -0.163 0.000 0.820 104 V HN 0.328 nan 8.190 nan 0.000 0.447 105 A N 1.359 123.902 122.820 -0.462 0.000 2.388 105 A HA 0.443 4.763 4.320 -0.000 0.000 0.257 105 A C -0.138 177.285 177.584 -0.268 0.000 1.095 105 A CA -0.336 51.382 52.037 -0.533 0.000 0.791 105 A CB 0.016 18.447 19.000 -0.948 0.000 1.029 105 A HN 0.562 nan 8.150 nan 0.000 0.489 106 D N 1.397 121.688 120.400 -0.182 0.000 2.354 106 D HA 0.332 4.972 4.640 -0.000 0.000 0.247 106 D C 0.675 176.929 176.300 -0.076 0.000 1.138 106 D CA -0.533 53.406 54.000 -0.102 0.000 0.958 106 D CB 0.376 41.137 40.800 -0.066 0.000 1.144 106 D HN 0.372 nan 8.370 nan 0.000 0.458 107 Q N -0.464 119.307 119.800 -0.048 0.000 2.135 107 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 107 Q C 2.077 178.067 176.000 -0.017 0.000 0.981 107 Q CA 1.931 57.717 55.803 -0.028 0.000 0.856 107 Q CB -0.441 28.284 28.738 -0.022 0.000 0.902 107 Q HN 0.788 nan 8.270 nan 0.000 0.425 108 Q N -0.458 119.330 119.800 -0.020 0.000 2.224 108 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 108 Q C 0.515 176.510 176.000 -0.008 0.000 0.970 108 Q CA 1.505 57.296 55.803 -0.021 0.000 0.865 108 Q CB -0.033 28.691 28.738 -0.024 0.000 0.922 108 Q HN 0.284 nan 8.270 nan 0.000 0.445 109 D N 0.992 121.404 120.400 0.021 0.000 2.323 109 D HA 0.076 4.716 4.640 -0.000 0.000 0.209 109 D C 0.539 176.943 176.300 0.173 0.000 0.973 109 D CA 0.445 54.509 54.000 0.107 0.000 0.874 109 D CB 0.285 41.177 40.800 0.152 0.000 0.930 109 D HN 0.284 nan 8.370 nan 0.000 0.521 110 L N 1.584 122.868 121.223 0.100 0.000 2.648 110 L HA 0.212 4.552 4.340 -0.000 0.000 0.238 110 L C -0.464 176.501 176.870 0.157 0.000 1.316 110 L CA -0.261 54.690 54.840 0.185 0.000 1.241 110 L CB 0.418 42.533 42.059 0.093 0.000 1.499 110 L HN -0.337 nan 8.230 nan 0.000 0.411 111 V N 0.376 120.378 119.914 0.146 0.000 2.735 111 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 111 V C -0.067 176.003 176.094 -0.040 0.000 1.061 111 V CA -0.775 61.525 62.300 0.001 0.000 0.913 111 V CB 2.790 34.558 31.823 -0.091 0.000 1.005 111 V HN 0.151 nan 8.190 nan 0.000 0.428 112 V N 0.576 120.408 119.914 -0.135 0.000 3.001 112 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 112 V C -0.722 175.155 176.094 -0.362 0.000 1.099 112 V CA -0.930 61.259 62.300 -0.184 0.000 0.989 112 V CB 1.940 33.703 31.823 -0.099 0.000 1.040 112 V HN 0.542 nan 8.190 nan 0.000 0.434 113 F N 0.671 120.412 119.950 -0.349 0.000 2.378 113 F HA 0.634 5.160 4.527 -0.000 0.000 0.319 113 F C 0.852 176.385 175.800 -0.445 0.000 1.155 113 F CA 0.089 57.727 58.000 -0.604 0.000 1.157 113 F CB 0.975 39.070 39.000 -1.508 0.000 1.252 113 F HN 0.643 nan 8.300 nan 0.000 0.550 114 E N -0.431 119.688 120.200 -0.136 0.000 2.359 114 E HA 0.132 4.482 4.350 -0.000 0.000 0.266 114 E C -0.229 176.419 176.600 0.079 0.000 0.920 114 E CA -0.626 55.761 56.400 -0.022 0.000 0.788 114 E CB 1.251 30.945 29.700 -0.011 0.000 1.279 114 E HN 0.573 nan 8.360 nan 0.000 0.438 115 D N 1.283 121.734 120.400 0.086 0.000 2.312 115 D HA -0.195 4.445 4.640 -0.000 0.000 0.211 115 D C 1.230 177.582 176.300 0.087 0.000 0.964 115 D CA 0.922 54.967 54.000 0.075 0.000 0.877 115 D CB -0.034 40.716 40.800 -0.084 0.000 0.924 115 D HN 0.488 nan 8.370 nan 0.000 0.515 116 K N 0.152 120.597 120.400 0.074 0.000 2.442 116 K HA -0.106 4.213 4.320 -0.000 0.000 0.198 116 K C 0.604 177.254 176.600 0.083 0.000 1.044 116 K CA 1.021 57.346 56.287 0.063 0.000 0.948 116 K CB -0.014 32.511 32.500 0.043 0.000 0.762 116 K HN -0.045 nan 8.250 nan 0.000 0.472 117 D N 0.697 121.176 120.400 0.132 0.000 2.349 117 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 117 D C 0.410 176.827 176.300 0.195 0.000 1.016 117 D CA 0.497 54.602 54.000 0.175 0.000 0.870 117 D CB 0.133 41.076 40.800 0.240 0.000 0.917 117 D HN 0.328 nan 8.370 nan 0.000 0.524 118 M N 0.858 120.556 119.600 0.164 0.000 2.250 118 M HA 0.142 4.622 4.480 -0.000 0.000 0.344 118 M C 0.569 176.882 176.300 0.023 0.000 1.150 118 M CA -0.283 55.042 55.300 0.043 0.000 1.147 118 M CB 1.389 33.960 32.600 -0.048 0.000 1.498 118 M HN -0.389 nan 8.290 nan 0.000 0.461 119 K N 2.822 123.221 120.400 -0.001 0.000 2.397 119 K HA 0.002 4.322 4.320 -0.000 0.000 0.265 119 K C -1.472 175.126 176.600 -0.002 0.000 0.982 119 K CA -0.760 55.527 56.287 -0.000 0.000 0.931 119 K CB 0.055 32.549 32.500 -0.010 0.000 0.943 119 K HN 0.385 nan 8.250 nan 0.000 0.501 120 P HA -0.188 nan 4.420 nan 0.000 0.220 120 P C 1.149 178.449 177.300 -0.001 0.000 1.148 120 P CA 1.339 64.442 63.100 0.004 0.000 0.803 120 P CB 0.071 31.774 31.700 0.005 0.000 0.782 121 I N -0.177 120.388 120.570 -0.008 0.000 2.333 121 I HA -0.025 4.145 4.170 -0.000 0.000 0.246 121 I C 2.296 178.402 176.117 -0.018 0.000 1.106 121 I CA 1.644 62.937 61.300 -0.012 0.000 1.411 121 I CB -0.659 37.332 38.000 -0.015 0.000 1.082 121 I HN -0.122 nan 8.210 nan 0.000 0.420 122 G N 0.249 109.031 108.800 -0.030 0.000 2.403 122 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 122 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 122 G C 1.781 176.669 174.900 -0.021 0.000 1.154 122 G CA 0.669 45.740 45.100 -0.049 0.000 0.784 122 G HN 0.348 nan 8.290 nan 0.000 0.538 123 R N 0.532 121.027 120.500 -0.008 0.000 2.066 123 R HA 0.089 4.429 4.340 -0.000 0.000 0.232 123 R C 2.836 179.173 176.300 0.062 0.000 1.131 123 R CA 1.516 57.637 56.100 0.035 0.000 0.955 123 R CB -0.447 29.870 30.300 0.027 0.000 0.851 123 R HN 0.225 nan 8.270 nan 0.000 0.432 124 A N 1.038 123.873 122.820 0.026 0.000 1.917 124 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 124 A C 2.023 179.609 177.584 0.003 0.000 1.182 124 A CA 1.347 53.391 52.037 0.012 0.000 0.633 124 A CB -0.644 18.357 19.000 0.001 0.000 0.819 124 A HN 0.348 nan 8.150 nan 0.000 0.448 125 L N -0.970 120.255 121.223 0.004 0.000 2.056 125 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 125 L C 2.340 179.207 176.870 -0.005 0.000 1.078 125 L CA 2.535 57.369 54.840 -0.010 0.000 0.749 125 L CB -1.179 40.870 42.059 -0.016 0.000 0.901 125 L HN 0.696 nan 8.230 nan 0.000 0.433 126 H N -0.151 118.874 119.070 -0.074 0.000 2.319 126 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 126 H C 2.338 177.626 175.328 -0.066 0.000 1.097 126 H CA 2.151 58.150 56.048 -0.082 0.000 1.285 126 H CB 0.080 29.790 29.762 -0.087 0.000 1.368 126 H HN 0.224 nan 8.280 nan 0.000 0.495 127 R N -0.303 120.132 120.500 -0.109 0.000 2.115 127 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 127 R C 2.598 178.815 176.300 -0.138 0.000 1.111 127 R CA 1.121 57.128 56.100 -0.154 0.000 0.976 127 R CB -0.120 30.159 30.300 -0.036 0.000 0.870 127 R HN 0.311 nan 8.270 nan 0.000 0.445 128 R N 0.537 120.978 120.500 -0.097 0.000 2.066 128 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 128 R C 1.925 178.162 176.300 -0.106 0.000 1.131 128 R CA 1.061 57.112 56.100 -0.082 0.000 0.955 128 R CB -0.114 30.153 30.300 -0.055 0.000 0.851 128 R HN 0.044 nan 8.270 nan 0.000 0.432 129 L N 1.275 122.422 121.223 -0.126 0.000 2.046 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 129 L C 1.598 178.360 176.870 -0.180 0.000 1.077 129 L CA 1.804 56.560 54.840 -0.140 0.000 0.747 129 L CB -1.207 40.771 42.059 -0.135 0.000 0.896 129 L HN 0.302 nan 8.230 nan 0.000 0.432 130 N N -0.773 117.778 118.700 -0.249 0.000 2.142 130 N HA -0.177 4.562 4.740 -0.000 0.000 0.186 130 N C 1.282 176.692 175.510 -0.166 0.000 1.023 130 N CA 1.094 53.995 53.050 -0.247 0.000 0.852 130 N CB 0.001 38.283 38.487 -0.342 0.000 0.998 130 N HN 0.323 nan 8.380 nan 0.000 0.424 131 D N 1.449 121.766 120.400 -0.139 0.000 2.097 131 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 131 D C 1.996 178.247 176.300 -0.081 0.000 0.989 131 D CA 0.417 54.360 54.000 -0.095 0.000 0.827 131 D CB -0.547 40.207 40.800 -0.077 0.000 0.966 131 D HN 0.201 nan 8.370 nan 0.000 0.456 132 L N 0.720 121.894 121.223 -0.083 0.000 2.034 132 L HA -0.242 4.098 4.340 -0.000 0.000 0.217 132 L C 2.273 179.102 176.870 -0.069 0.000 1.077 132 L CA 1.861 56.659 54.840 -0.070 0.000 0.769 132 L CB -0.265 41.750 42.059 -0.074 0.000 0.890 132 L HN 0.090 nan 8.230 nan 0.000 0.435 133 V N -0.813 119.048 119.914 -0.089 0.000 2.535 133 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 133 V C 2.654 178.707 176.094 -0.069 0.000 1.045 133 V CA 1.811 64.062 62.300 -0.081 0.000 1.058 133 V CB -0.234 31.521 31.823 -0.114 0.000 0.689 133 V HN 0.776 nan 8.190 nan 0.000 0.461 134 S N 0.478 116.130 115.700 -0.079 0.000 2.419 134 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 134 S C 2.035 176.608 174.600 -0.044 0.000 1.019 134 S CA 1.476 59.637 58.200 -0.065 0.000 0.982 134 S CB -0.780 62.377 63.200 -0.071 0.000 0.789 134 S HN 0.568 nan 8.310 nan 0.000 0.490 135 R N 1.183 121.657 120.500 -0.043 0.000 2.241 135 R HA 0.177 4.517 4.340 -0.000 0.000 0.224 135 R C 2.318 178.604 176.300 -0.023 0.000 1.101 135 R CA 1.163 57.244 56.100 -0.032 0.000 0.995 135 R CB -0.234 30.045 30.300 -0.035 0.000 0.870 135 R HN 0.555 nan 8.270 nan 0.000 0.463 136 R N -1.266 119.223 120.500 -0.019 0.000 2.250 136 R HA 0.168 4.508 4.340 -0.000 0.000 0.194 136 R C -0.033 176.276 176.300 0.015 0.000 0.927 136 R CA 0.062 56.160 56.100 -0.003 0.000 1.052 136 R CB 0.444 30.748 30.300 0.007 0.000 1.055 136 R HN 0.026 nan 8.270 nan 0.000 0.537 137 Q N 2.926 122.730 119.800 0.007 0.000 2.566 137 Q HA 0.070 4.410 4.340 -0.000 0.000 0.221 137 Q C -0.345 175.662 176.000 0.012 0.000 1.195 137 Q CA 0.129 55.943 55.803 0.017 0.000 0.967 137 Q CB 0.883 29.612 28.738 -0.016 0.000 1.337 137 Q HN 0.271 nan 8.270 nan 0.000 0.553 146 T N -0.901 113.209 114.554 -0.741 0.000 2.952 146 T HA 0.725 5.075 4.350 -0.000 0.000 0.305 146 T C -0.207 174.403 174.700 -0.150 0.000 1.064 146 T CA -0.693 61.210 62.100 -0.329 0.000 1.008 146 T CB 1.942 70.733 68.868 -0.128 0.000 1.078 146 T HN 0.665 nan 8.240 nan 0.000 0.459 147 A N 3.186 126.041 122.820 0.057 0.000 2.492 147 A HA 0.613 4.933 4.320 -0.000 0.000 0.236 147 A C 0.107 177.858 177.584 0.278 0.000 1.078 147 A CA -0.417 51.730 52.037 0.185 0.000 0.773 147 A CB -0.000 19.074 19.000 0.124 0.000 1.023 147 A HN 1.116 nan 8.150 nan 0.000 0.504 148 W N -2.096 119.239 121.300 0.058 0.000 3.153 148 W HA 0.633 5.293 4.660 -0.000 0.000 0.316 148 W C -0.971 175.553 176.519 0.008 0.000 1.255 148 W CA -0.658 56.717 57.345 0.050 0.000 1.192 148 W CB 0.934 30.429 29.460 0.058 0.000 1.400 148 W HN 1.164 nan 8.180 nan 0.000 0.568 149 A N 2.325 125.147 122.820 0.002 0.000 2.355 149 A HA 0.818 5.138 4.320 -0.000 0.000 0.324 149 A C -1.272 176.104 177.584 -0.345 0.000 1.117 149 A CA -1.007 50.774 52.037 -0.427 0.000 0.785 149 A CB 1.475 20.024 19.000 -0.752 0.000 1.254 149 A HN 0.624 nan 8.150 nan 0.000 0.453 150 L N 1.873 122.886 121.223 -0.349 0.000 2.265 150 L HA 0.293 4.632 4.340 -0.000 0.000 0.288 150 L C -0.150 176.728 176.870 0.014 0.000 1.058 150 L CA -0.018 54.805 54.840 -0.029 0.000 0.809 150 L CB 0.676 42.772 42.059 0.062 0.000 1.179 150 L HN 0.946 nan 8.230 nan 0.000 0.429 151 Y N 0.141 120.522 120.300 0.135 0.000 2.481 151 Y HA 0.056 4.606 4.550 -0.000 0.000 0.258 151 Y C 0.634 176.425 175.900 -0.181 0.000 1.103 151 Y CA -0.562 57.514 58.100 -0.039 0.000 1.287 151 Y CB 0.569 38.742 38.460 -0.479 0.000 1.108 151 Y HN 0.587 nan 8.280 nan 0.000 0.529 152 D N -1.582 118.783 120.400 -0.059 0.000 2.547 152 D HA 0.211 4.851 4.640 -0.000 0.000 0.231 152 D C 1.131 177.255 176.300 -0.294 0.000 1.099 152 D CA -0.379 53.437 54.000 -0.307 0.000 0.901 152 D CB 1.261 41.914 40.800 -0.244 0.000 1.478 152 D HN 0.094 nan 8.370 nan 0.000 0.471 153 G N 0.664 109.177 108.800 -0.478 0.000 2.440 153 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 153 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 153 G C 1.293 176.192 174.900 -0.001 0.000 1.154 153 G CA 0.571 45.549 45.100 -0.203 0.000 0.767 153 G HN 0.421 nan 8.290 nan 0.000 0.552 154 K N 0.860 121.234 120.400 -0.044 0.000 2.103 154 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 154 K C 2.859 179.473 176.600 0.023 0.000 1.048 154 K CA 1.214 57.496 56.287 -0.009 0.000 0.930 154 K CB -0.469 32.014 32.500 -0.028 0.000 0.716 154 K HN 0.306 nan 8.250 nan 0.000 0.444 155 S N 1.591 117.318 115.700 0.045 0.000 2.371 155 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 155 S C 1.733 176.389 174.600 0.092 0.000 1.029 155 S CA 0.612 58.856 58.200 0.073 0.000 0.978 155 S CB -0.175 63.093 63.200 0.114 0.000 0.833 155 S HN 0.204 nan 8.310 nan 0.000 0.466 156 L N 2.517 123.835 121.223 0.159 0.000 2.017 156 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 156 L C 2.050 178.976 176.870 0.094 0.000 1.073 156 L CA 1.966 56.901 54.840 0.159 0.000 0.745 156 L CB -1.404 40.835 42.059 0.300 0.000 0.894 156 L HN 0.200 nan 8.230 nan 0.000 0.432 157 E N 0.277 120.529 120.200 0.087 0.000 2.118 157 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 157 E C 2.102 178.710 176.600 0.014 0.000 0.992 157 E CA 1.361 57.789 56.400 0.046 0.000 0.804 157 E CB -0.082 29.639 29.700 0.035 0.000 0.741 157 E HN 0.557 nan 8.360 nan 0.000 0.458 158 K N 0.959 121.362 120.400 0.005 0.000 2.032 158 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 158 K C 2.232 178.804 176.600 -0.047 0.000 1.048 158 K CA 1.135 57.408 56.287 -0.023 0.000 0.927 158 K CB -0.132 32.356 32.500 -0.019 0.000 0.712 158 K HN 0.024 nan 8.250 nan 0.000 0.441 159 I N 0.539 121.073 120.570 -0.061 0.000 2.179 159 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 159 I C 2.273 178.380 176.117 -0.017 0.000 1.088 159 I CA 0.982 62.202 61.300 -0.134 0.000 1.357 159 I CB -0.255 37.600 38.000 -0.243 0.000 1.051 159 I HN 0.046 nan 8.210 nan 0.000 0.409 160 V N 1.218 121.152 119.914 0.035 0.000 2.261 160 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 160 V C 2.259 178.373 176.094 0.033 0.000 1.047 160 V CA 2.577 64.920 62.300 0.071 0.000 1.015 160 V CB -0.650 31.209 31.823 0.060 0.000 0.642 160 V HN 0.520 nan 8.190 nan 0.000 0.446 161 D N -1.125 119.273 120.400 -0.004 0.000 2.117 161 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 161 D C 2.222 178.468 176.300 -0.091 0.000 0.987 161 D CA 1.399 55.375 54.000 -0.039 0.000 0.829 161 D CB -0.056 40.717 40.800 -0.046 0.000 0.961 161 D HN 0.443 nan 8.370 nan 0.000 0.460 162 Q N -0.282 119.451 119.800 -0.110 0.000 2.123 162 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 162 Q C 2.469 178.352 176.000 -0.194 0.000 0.966 162 Q CA 0.807 56.456 55.803 -0.257 0.000 0.845 162 Q CB 0.141 28.765 28.738 -0.190 0.000 0.907 162 Q HN 0.288 nan 8.270 nan 0.000 0.439 163 V N 1.230 121.189 119.914 0.075 0.000 2.407 163 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 163 V C 2.347 178.527 176.094 0.144 0.000 1.055 163 V CA 1.737 64.187 62.300 0.250 0.000 1.049 163 V CB -0.941 31.085 31.823 0.339 0.000 0.662 163 V HN 0.329 nan 8.190 nan 0.000 0.455 164 A N -0.031 122.821 122.820 0.053 0.000 1.883 164 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 164 A C 2.313 179.887 177.584 -0.017 0.000 1.186 164 A CA 1.851 53.901 52.037 0.021 0.000 0.624 164 A CB -0.517 18.483 19.000 0.001 0.000 0.822 164 A HN 0.396 nan 8.150 nan 0.000 0.444 165 R N -0.715 119.723 120.500 -0.104 0.000 2.096 165 R HA -0.092 4.247 4.340 -0.000 0.000 0.240 165 R C 1.813 178.039 176.300 -0.124 0.000 1.139 165 R CA 1.681 57.677 56.100 -0.174 0.000 0.952 165 R CB -1.362 28.735 30.300 -0.337 0.000 0.854 165 R HN 0.676 nan 8.270 nan 0.000 0.436 166 F N -0.402 119.542 119.950 -0.011 0.000 2.134 166 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 166 F C 2.312 178.065 175.800 -0.078 0.000 1.097 166 F CA 0.745 58.725 58.000 -0.034 0.000 1.264 166 F CB -0.218 38.770 39.000 -0.021 0.000 1.001 166 F HN -0.188 nan 8.300 nan 0.000 0.479 167 V N -0.436 119.547 119.914 0.114 0.000 2.548 167 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 167 V C 1.707 177.807 176.094 0.009 0.000 1.055 167 V CA 1.567 63.869 62.300 0.003 0.000 1.065 167 V CB -0.594 31.257 31.823 0.047 0.000 0.681 167 V HN 0.227 nan 8.190 nan 0.000 0.462 168 D N 0.976 121.394 120.400 0.030 0.000 2.126 168 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 168 D C 2.212 178.544 176.300 0.052 0.000 1.001 168 D CA 2.033 56.055 54.000 0.037 0.000 0.841 168 D CB -0.240 40.570 40.800 0.017 0.000 0.949 168 D HN 0.799 nan 8.370 nan 0.000 0.446 169 E N 0.001 120.231 120.200 0.051 0.000 2.216 169 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 169 E C 1.981 178.624 176.600 0.072 0.000 0.988 169 E CA 0.158 56.600 56.400 0.071 0.000 0.834 169 E CB -0.238 29.513 29.700 0.086 0.000 0.772 169 E HN 0.065 nan 8.360 nan 0.000 0.479 170 L N 1.952 123.153 121.223 -0.037 0.000 2.046 170 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 170 L C 2.063 179.021 176.870 0.146 0.000 1.077 170 L CA 1.855 56.562 54.840 -0.223 0.000 0.747 170 L CB -0.629 40.892 42.059 -0.897 0.000 0.896 170 L HN 0.180 nan 8.230 nan 0.000 0.432 171 E N -1.076 119.222 120.200 0.164 0.000 2.152 171 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 171 E C 2.065 178.842 176.600 0.295 0.000 0.983 171 E CA 0.735 57.335 56.400 0.333 0.000 0.818 171 E CB -0.003 29.832 29.700 0.224 0.000 0.758 171 E HN 0.445 nan 8.360 nan 0.000 0.467 172 K N 0.419 120.940 120.400 0.202 0.000 2.148 172 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 172 K C 1.962 178.656 176.600 0.155 0.000 1.050 172 K CA 0.958 57.336 56.287 0.152 0.000 0.942 172 K CB 0.026 32.585 32.500 0.098 0.000 0.724 172 K HN 0.021 nan 8.250 nan 0.000 0.446 173 A N 0.498 123.448 122.820 0.218 0.000 2.208 173 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 173 A C 0.224 177.714 177.584 -0.156 0.000 1.161 173 A CA 0.520 52.588 52.037 0.051 0.000 0.782 173 A CB 0.010 19.052 19.000 0.070 0.000 0.816 173 A HN 0.074 nan 8.150 nan 0.000 0.477 174 F N -0.924 119.143 119.950 0.195 0.000 2.563 174 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 174 F C -2.214 173.655 175.800 0.115 0.000 1.076 174 F CA -2.479 55.622 58.000 0.169 0.000 0.921 174 F CB 1.772 40.904 39.000 0.220 0.000 1.209 174 F HN -0.166 nan 8.300 nan 0.000 0.462 175 P HA 0.173 nan 4.420 nan 0.000 0.230 175 P C 0.143 177.526 177.300 0.139 0.000 1.791 175 P CA 0.528 63.717 63.100 0.148 0.000 1.020 175 P CB -0.503 31.258 31.700 0.102 0.000 1.977 176 I N -2.205 118.458 120.570 0.154 0.000 4.160 176 I HA 0.238 4.408 4.170 -0.000 0.000 0.325 176 I C 1.559 177.736 176.117 0.100 0.000 1.455 176 I CA -0.456 60.907 61.300 0.103 0.000 1.142 176 I CB 0.112 38.150 38.000 0.064 0.000 1.262 176 I HN -0.067 nan 8.210 nan 0.000 0.483 177 E N 2.927 123.199 120.200 0.119 0.000 2.077 177 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 177 E C 2.178 178.870 176.600 0.153 0.000 0.989 177 E CA 2.001 58.483 56.400 0.137 0.000 0.800 177 E CB -0.058 29.725 29.700 0.138 0.000 0.746 177 E HN 0.560 nan 8.360 nan 0.000 0.452 178 A N 0.884 123.771 122.820 0.111 0.000 1.902 178 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 178 A C 2.507 180.146 177.584 0.093 0.000 1.181 178 A CA 1.592 53.687 52.037 0.097 0.000 0.623 178 A CB -0.808 18.225 19.000 0.054 0.000 0.818 178 A HN 0.226 nan 8.150 nan 0.000 0.443 179 V N -0.658 119.292 119.914 0.060 0.000 2.332 179 V HA -0.344 3.775 4.120 -0.000 0.000 0.248 179 V C 2.633 178.741 176.094 0.024 0.000 1.055 179 V CA 2.051 64.368 62.300 0.028 0.000 1.038 179 V CB -1.382 30.439 31.823 -0.003 0.000 0.651 179 V HN 0.703 nan 8.190 nan 0.000 0.450 180 C N -0.868 118.450 119.300 0.030 0.000 2.429 180 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 180 C C 2.661 177.622 174.990 -0.049 0.000 1.262 180 C CA 0.686 59.698 59.018 -0.010 0.000 1.733 180 C CB -1.381 26.356 27.740 -0.005 0.000 2.010 180 C HN 0.607 nan 8.230 nan 0.000 0.483 181 H N 0.716 119.798 119.070 0.021 0.000 2.387 181 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 181 H C 2.393 177.724 175.328 0.006 0.000 1.090 181 H CA 1.440 57.497 56.048 0.015 0.000 1.332 181 H CB -0.239 29.532 29.762 0.016 0.000 1.386 181 H HN 0.425 nan 8.280 nan 0.000 0.516 182 K N 1.024 121.489 120.400 0.108 0.000 2.026 182 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 182 K C 2.171 178.785 176.600 0.023 0.000 1.048 182 K CA 0.673 56.992 56.287 0.055 0.000 0.929 182 K CB -0.344 32.178 32.500 0.036 0.000 0.713 182 K HN 0.102 nan 8.250 nan 0.000 0.439 183 L N 1.300 122.526 121.223 0.004 0.000 2.012 183 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 183 L C 2.614 179.473 176.870 -0.019 0.000 1.073 183 L CA 2.078 56.909 54.840 -0.015 0.000 0.748 183 L CB -1.433 40.609 42.059 -0.028 0.000 0.891 183 L HN 0.258 nan 8.230 nan 0.000 0.431 184 A N -1.154 121.649 122.820 -0.028 0.000 1.933 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 184 A C 2.224 179.804 177.584 -0.007 0.000 1.175 184 A CA 1.597 53.612 52.037 -0.035 0.000 0.628 184 A CB -0.443 18.507 19.000 -0.083 0.000 0.814 184 A HN 0.514 nan 8.150 nan 0.000 0.444 185 E N -0.198 120.013 120.200 0.019 0.000 2.106 185 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 185 E C 1.910 178.515 176.600 0.008 0.000 0.984 185 E CA 1.425 57.840 56.400 0.025 0.000 0.806 185 E CB -0.316 29.409 29.700 0.043 0.000 0.750 185 E HN 0.906 nan 8.360 nan 0.000 0.458 186 I N -1.595 118.976 120.570 0.002 0.000 3.059 186 I HA -0.009 4.161 4.170 -0.000 0.000 0.270 186 I C 1.514 177.623 176.117 -0.013 0.000 1.238 186 I CA 0.768 62.064 61.300 -0.006 0.000 1.478 186 I CB -0.120 37.876 38.000 -0.007 0.000 1.097 186 I HN -0.079 nan 8.210 nan 0.000 0.455 187 E N 1.367 121.557 120.200 -0.018 0.000 2.153 187 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 187 E C 1.743 178.330 176.600 -0.023 0.000 0.988 187 E CA 1.117 57.502 56.400 -0.025 0.000 0.811 187 E CB 0.021 29.702 29.700 -0.032 0.000 0.746 187 E HN 0.432 nan 8.360 nan 0.000 0.466 188 I N 1.342 121.902 120.570 -0.016 0.000 3.578 188 I HA -0.105 4.065 4.170 -0.000 0.000 0.295 188 I C 1.956 178.067 176.117 -0.010 0.000 1.280 188 I CA 0.551 61.843 61.300 -0.013 0.000 1.347 188 I CB -0.162 37.833 38.000 -0.008 0.000 1.051 188 I HN 0.104 nan 8.210 nan 0.000 0.460 189 E N 0.940 121.135 120.200 -0.010 0.000 2.153 189 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 189 E C 1.512 178.106 176.600 -0.010 0.000 0.988 189 E CA 1.440 57.835 56.400 -0.008 0.000 0.811 189 E CB -0.524 29.172 29.700 -0.007 0.000 0.746 189 E HN 0.675 nan 8.360 nan 0.000 0.466 190 E N 1.510 121.701 120.200 -0.014 0.000 2.274 190 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 190 E C 0.942 177.533 176.600 -0.015 0.000 0.996 190 E CA 0.673 57.063 56.400 -0.015 0.000 0.840 190 E CB 0.080 29.768 29.700 -0.019 0.000 0.772 190 E HN 0.187 nan 8.360 nan 0.000 0.491 191 V N 1.483 121.388 119.914 -0.015 0.000 2.348 191 V HA 0.109 4.229 4.120 -0.000 0.000 0.270 191 V C 0.115 176.203 176.094 -0.011 0.000 1.037 191 V CA -0.200 62.091 62.300 -0.014 0.000 0.872 191 V CB 1.213 33.025 31.823 -0.017 0.000 1.002 191 V HN 0.154 nan 8.190 nan 0.000 0.464 192 E N 3.344 123.538 120.200 -0.009 0.000 2.372 192 E HA 0.109 4.458 4.350 -0.000 0.000 0.201 192 E C -0.040 176.556 176.600 -0.006 0.000 0.938 192 E CA 0.136 56.532 56.400 -0.007 0.000 0.944 192 E CB 0.360 30.056 29.700 -0.007 0.000 0.937 192 E HN 0.954 nan 8.360 nan 0.000 0.495 193 D N 1.156 121.551 120.400 -0.007 0.000 2.255 193 D HA -0.035 4.605 4.640 -0.000 0.000 0.249 193 D C 0.669 176.965 176.300 -0.007 0.000 1.078 193 D CA -0.128 53.868 54.000 -0.007 0.000 0.896 193 D CB 2.007 42.803 40.800 -0.007 0.000 1.194 193 D HN -0.124 nan 8.370 nan 0.000 0.429 194 E N 1.912 122.109 120.200 -0.006 0.000 2.110 194 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 194 E C 1.734 178.329 176.600 -0.007 0.000 0.988 194 E CA 1.107 57.504 56.400 -0.006 0.000 0.804 194 E CB -0.089 29.608 29.700 -0.004 0.000 0.745 194 E HN 0.633 nan 8.360 nan 0.000 0.458 195 A N 0.688 123.503 122.820 -0.008 0.000 1.902 195 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 195 A C 2.463 180.040 177.584 -0.012 0.000 1.181 195 A CA 1.919 53.951 52.037 -0.009 0.000 0.623 195 A CB -0.559 18.435 19.000 -0.009 0.000 0.818 195 A HN 0.315 nan 8.150 nan 0.000 0.443 196 S N -0.096 115.596 115.700 -0.013 0.000 2.368 196 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 196 S C 1.818 176.408 174.600 -0.016 0.000 1.029 196 S CA 1.326 59.517 58.200 -0.016 0.000 0.988 196 S CB -0.446 62.745 63.200 -0.015 0.000 0.838 196 S HN 0.480 nan 8.310 nan 0.000 0.462 197 L N 1.099 122.314 121.223 -0.012 0.000 2.083 197 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 197 L C 2.725 179.588 176.870 -0.011 0.000 1.083 197 L CA 1.158 55.992 54.840 -0.011 0.000 0.752 197 L CB -1.040 41.015 42.059 -0.007 0.000 0.899 197 L HN 0.301 nan 8.230 nan 0.000 0.433 198 T N 0.157 114.705 114.554 -0.011 0.000 2.652 198 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 198 T C 1.892 176.583 174.700 -0.015 0.000 1.039 198 T CA 1.564 63.657 62.100 -0.011 0.000 1.153 198 T CB -0.250 68.613 68.868 -0.009 0.000 0.863 198 T HN 0.166 nan 8.240 nan 0.000 0.428 199 I N 0.712 121.271 120.570 -0.019 0.000 2.151 199 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 199 I C 2.277 178.378 176.117 -0.027 0.000 1.080 199 I CA 1.383 62.667 61.300 -0.026 0.000 1.339 199 I CB -0.385 37.596 38.000 -0.031 0.000 1.039 199 I HN 0.212 nan 8.210 nan 0.000 0.409 200 L N 0.189 121.397 121.223 -0.025 0.000 2.046 200 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 200 L C 2.620 179.479 176.870 -0.019 0.000 1.077 200 L CA 1.348 56.173 54.840 -0.025 0.000 0.747 200 L CB -0.588 41.457 42.059 -0.024 0.000 0.896 200 L HN 0.220 nan 8.230 nan 0.000 0.432 201 K N 0.215 120.607 120.400 -0.013 0.000 2.032 201 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 201 K C 1.663 178.257 176.600 -0.009 0.000 1.048 201 K CA 2.100 58.383 56.287 -0.008 0.000 0.927 201 K CB -0.023 32.474 32.500 -0.004 0.000 0.712 201 K HN 0.251 nan 8.250 nan 0.000 0.441 202 D N 0.053 120.445 120.400 -0.012 0.000 2.097 202 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 202 D C 1.735 178.026 176.300 -0.016 0.000 0.984 202 D CA 1.514 55.506 54.000 -0.013 0.000 0.826 202 D CB -0.272 40.518 40.800 -0.016 0.000 0.973 202 D HN 0.349 nan 8.370 nan 0.000 0.460 203 A N 0.603 123.409 122.820 -0.023 0.000 2.014 203 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 203 A C 2.149 179.720 177.584 -0.022 0.000 1.163 203 A CA 1.498 53.518 52.037 -0.028 0.000 0.652 203 A CB -0.431 18.544 19.000 -0.041 0.000 0.808 203 A HN 0.208 nan 8.150 nan 0.000 0.449 204 A N 0.011 122.819 122.820 -0.020 0.000 2.206 204 A HA 0.375 4.695 4.320 -0.000 0.000 0.211 204 A C 1.554 179.132 177.584 -0.009 0.000 1.158 204 A CA 0.602 52.629 52.037 -0.017 0.000 0.761 204 A CB -1.161 17.828 19.000 -0.018 0.000 0.801 204 A HN 0.894 nan 8.150 nan 0.000 0.473 205 G N -0.498 108.298 108.800 -0.007 0.000 2.118 205 G HA2 0.388 4.348 3.960 -0.000 0.000 0.268 205 G HA3 0.388 4.348 3.960 -0.000 0.000 0.268 205 G C 1.233 176.131 174.900 -0.002 0.000 1.006 205 G CA 0.276 45.374 45.100 -0.003 0.000 1.066 205 G HN 1.596 nan 8.290 nan 0.000 0.388 206 G N 1.732 110.532 108.800 -0.001 0.000 2.162 206 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 206 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 206 G C 0.988 175.886 174.900 -0.002 0.000 0.976 206 G CA 0.946 46.045 45.100 -0.002 0.000 0.655 206 G HN 1.636 nan 8.290 nan 0.000 0.533 207 I N -5.090 115.479 120.570 -0.001 0.000 4.607 207 I HA 0.485 4.655 4.170 -0.000 0.000 0.324 207 I C 0.137 176.254 176.117 -0.001 0.000 1.279 207 I CA 0.523 61.824 61.300 0.001 0.000 1.286 207 I CB 1.000 39.004 38.000 0.006 0.000 1.265 207 I HN -0.038 nan 8.210 nan 0.000 0.446 208 D N 1.820 122.216 120.400 -0.007 0.000 2.668 208 D HA 0.478 5.118 4.640 -0.000 0.000 0.247 208 D C 0.909 177.198 176.300 -0.018 0.000 1.268 208 D CA 0.157 54.147 54.000 -0.017 0.000 0.842 208 D CB 1.690 42.474 40.800 -0.026 0.000 1.399 208 D HN 0.228 nan 8.370 nan 0.000 0.530 209 A N 1.933 124.748 122.820 -0.008 0.000 1.940 209 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 209 A C 2.179 179.768 177.584 0.009 0.000 1.176 209 A CA 1.968 54.012 52.037 0.012 0.000 0.631 209 A CB -0.304 18.716 19.000 0.035 0.000 0.814 209 A HN 0.533 nan 8.150 nan 0.000 0.446 210 A N -0.712 122.058 122.820 -0.083 0.000 1.902 210 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 210 A C 2.285 179.818 177.584 -0.085 0.000 1.181 210 A CA 1.888 53.785 52.037 -0.233 0.000 0.623 210 A CB -0.503 18.202 19.000 -0.493 0.000 0.818 210 A HN 0.610 nan 8.150 nan 0.000 0.443 211 M N -0.923 118.641 119.600 -0.061 0.000 2.156 211 M HA -0.100 4.380 4.480 -0.000 0.000 0.264 211 M C 2.343 178.640 176.300 -0.006 0.000 1.067 211 M CA 1.876 57.158 55.300 -0.030 0.000 1.131 211 M CB -0.130 32.449 32.600 -0.036 0.000 1.368 211 M HN 0.446 nan 8.290 nan 0.000 0.416 212 S N 0.509 116.209 115.700 -0.000 0.000 2.370 212 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 212 S C 1.325 175.940 174.600 0.025 0.000 1.033 212 S CA 2.004 60.210 58.200 0.009 0.000 1.011 212 S CB -0.391 62.815 63.200 0.010 0.000 0.852 212 S HN 0.542 nan 8.310 nan 0.000 0.457 213 D N 1.129 121.559 120.400 0.049 0.000 2.123 213 D HA 0.095 4.734 4.640 -0.000 0.000 0.200 213 D C 2.274 178.613 176.300 0.065 0.000 0.976 213 D CA 1.204 55.247 54.000 0.072 0.000 0.831 213 D CB -0.745 40.137 40.800 0.137 0.000 0.974 213 D HN 0.443 nan 8.370 nan 0.000 0.469 214 A N 1.147 124.011 122.820 0.073 0.000 1.892 214 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 214 A C 2.302 179.902 177.584 0.026 0.000 1.188 214 A CA 2.681 54.750 52.037 0.052 0.000 0.631 214 A CB -0.868 18.157 19.000 0.043 0.000 0.822 214 A HN 0.253 nan 8.150 nan 0.000 0.447 215 A N -0.443 122.387 122.820 0.016 0.000 1.873 215 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 215 A C 2.541 180.129 177.584 0.008 0.000 1.186 215 A CA 2.065 54.106 52.037 0.007 0.000 0.616 215 A CB -1.106 17.893 19.000 -0.001 0.000 0.823 215 A HN 1.138 nan 8.150 nan 0.000 0.442 216 A N -0.601 122.226 122.820 0.012 0.000 1.908 216 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 216 A C 2.124 179.713 177.584 0.010 0.000 1.181 216 A CA 1.783 53.826 52.037 0.010 0.000 0.627 216 A CB -0.641 18.367 19.000 0.013 0.000 0.818 216 A HN 0.665 nan 8.150 nan 0.000 0.445 217 Q N -0.617 119.192 119.800 0.014 0.000 2.061 217 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 217 Q C 2.211 178.215 176.000 0.007 0.000 0.984 217 Q CA 1.835 57.644 55.803 0.011 0.000 0.846 217 Q CB -0.205 28.542 28.738 0.016 0.000 0.902 217 Q HN 0.639 nan 8.270 nan 0.000 0.421 218 K N 0.567 120.972 120.400 0.007 0.000 2.026 218 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 218 K C 2.250 178.851 176.600 0.002 0.000 1.048 218 K CA 1.433 57.722 56.287 0.004 0.000 0.929 218 K CB -0.302 32.200 32.500 0.003 0.000 0.713 218 K HN 0.319 nan 8.250 nan 0.000 0.439 219 I N -0.873 119.698 120.570 0.001 0.000 2.264 219 I HA -0.238 3.931 4.170 -0.000 0.000 0.248 219 I C 1.074 177.191 176.117 -0.000 0.000 1.111 219 I CA 1.805 63.105 61.300 -0.000 0.000 1.382 219 I CB -0.135 37.865 38.000 -0.001 0.000 1.060 219 I HN -0.053 nan 8.210 nan 0.000 0.418 220 D N 1.272 121.672 120.400 0.001 0.000 2.360 220 D HA 0.359 4.999 4.640 -0.000 0.000 0.210 220 D C 0.983 177.283 176.300 0.000 0.000 1.047 220 D CA 0.659 54.659 54.000 0.001 0.000 0.854 220 D CB 0.592 41.393 40.800 0.001 0.000 0.936 220 D HN 0.542 nan 8.370 nan 0.000 0.514 221 A N 0.000 122.820 122.820 0.000 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 221 A CB 0.000 19.000 19.000 0.000 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486