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 2o2e_1_A DATA FIRST_RESID 29 DATA SEQUENCE YVPEALMAVI EEVTAAYQKE RVSQDFLDDL DRLQANYAGR PSPLYEATRL DATA SEQUENCE SQHAGSARIF LKREDLNHTG SHKINNVLGQ ALLARRMGKT RVIAETGAGQ DATA SEQUENCE HGVATATACA LLGLDCVIYM GGIDTARQAL NVARMRLLGA EVVAVQTGSK DATA SEQUENCE TLKDAINEAF RDWVANADNT YYCFGTAAGP HPFPTMVRDF QRIIGMEARV DATA SEQUENCE QIQGQAGRLP DAVVACVGGG SNAIGIFHAF LDDPGVRLVG FEAAXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGRVDY RPITDSEAMD AFGLLCRMEG IIPAIESAHA VAGALKLGVE DATA SEQUENCE LGRGAVIVVN LSGRGDKDVE TAAKWF 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 29 Y HA 0.000 nan 4.550 nan 0.000 0.201 29 Y C 0.000 175.930 175.900 0.049 0.000 1.272 29 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 29 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 30 V N 4.119 124.064 119.914 0.053 0.000 2.384 30 V HA 0.396 4.513 4.120 -0.005 0.000 0.287 30 V C -2.382 173.645 176.094 -0.111 0.000 1.020 30 V CA -1.558 60.674 62.300 -0.115 0.000 0.850 30 V CB 0.833 32.513 31.823 -0.238 0.000 0.987 30 V HN 0.145 nan 8.190 nan 0.000 0.436 31 P HA 0.116 nan 4.420 nan 0.000 0.266 31 P C 0.787 177.980 177.300 -0.179 0.000 1.195 31 P CA -0.051 62.972 63.100 -0.127 0.000 0.768 31 P CB 0.909 32.541 31.700 -0.114 0.000 0.838 32 E N 1.762 121.891 120.200 -0.118 0.000 2.274 32 E HA -0.145 4.202 4.350 -0.005 0.000 0.194 32 E C 1.744 178.253 176.600 -0.152 0.000 0.996 32 E CA 0.776 57.100 56.400 -0.125 0.000 0.840 32 E CB -0.116 29.534 29.700 -0.083 0.000 0.772 32 E HN 0.545 nan 8.360 nan 0.000 0.491 33 A N 0.978 123.711 122.820 -0.146 0.000 2.032 33 A HA -0.172 4.145 4.320 -0.005 0.000 0.221 33 A C 2.034 179.465 177.584 -0.256 0.000 1.165 33 A CA 0.962 52.902 52.037 -0.162 0.000 0.645 33 A CB -0.505 18.424 19.000 -0.118 0.000 0.807 33 A HN 0.267 nan 8.150 nan 0.000 0.453 34 L N -0.882 120.142 121.223 -0.331 0.000 2.552 34 L HA -0.079 4.258 4.340 -0.005 0.000 0.227 34 L C 2.308 178.931 176.870 -0.411 0.000 1.146 34 L CA 0.028 54.585 54.840 -0.471 0.000 0.858 34 L CB -0.493 41.222 42.059 -0.574 0.000 0.969 34 L HN 0.347 nan 8.230 nan 0.000 0.451 35 M N 0.158 119.587 119.600 -0.285 0.000 2.108 35 M HA -0.178 4.299 4.480 -0.005 0.000 0.261 35 M C 2.610 178.791 176.300 -0.198 0.000 1.066 35 M CA 1.959 57.129 55.300 -0.216 0.000 1.107 35 M CB -1.171 31.335 32.600 -0.157 0.000 1.356 35 M HN 0.302 nan 8.290 nan 0.000 0.406 36 A N -0.565 122.131 122.820 -0.206 0.000 1.972 36 A HA -0.067 4.250 4.320 -0.005 0.000 0.219 36 A C 2.493 179.954 177.584 -0.205 0.000 1.169 36 A CA 1.689 53.622 52.037 -0.172 0.000 0.635 36 A CB -0.916 17.993 19.000 -0.152 0.000 0.810 36 A HN 0.307 nan 8.150 nan 0.000 0.446 37 V N -0.309 119.383 119.914 -0.369 0.000 2.407 37 V HA -0.124 3.993 4.120 -0.005 0.000 0.245 37 V C 2.268 178.206 176.094 -0.261 0.000 1.041 37 V CA 1.741 63.734 62.300 -0.512 0.000 1.040 37 V CB -0.309 30.784 31.823 -1.216 0.000 0.671 37 V HN 0.569 nan 8.190 nan 0.000 0.455 38 I N 0.144 120.576 120.570 -0.230 0.000 2.226 38 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 38 I C 2.558 178.799 176.117 0.207 0.000 1.100 38 I CA 2.032 63.425 61.300 0.156 0.000 1.374 38 I CB -0.332 37.610 38.000 -0.096 0.000 1.057 38 I HN 0.429 nan 8.210 nan 0.000 0.413 39 E N 0.843 121.062 120.200 0.032 0.000 2.110 39 E HA -0.280 4.067 4.350 -0.005 0.000 0.193 39 E C 2.074 178.710 176.600 0.059 0.000 0.988 39 E CA 1.272 57.694 56.400 0.038 0.000 0.804 39 E CB 0.020 29.706 29.700 -0.022 0.000 0.745 39 E HN 0.480 nan 8.360 nan 0.000 0.458 40 E N -0.053 120.170 120.200 0.038 0.000 2.051 40 E HA -0.157 4.190 4.350 -0.005 0.000 0.192 40 E C 2.213 178.857 176.600 0.073 0.000 0.991 40 E CA 1.247 57.674 56.400 0.045 0.000 0.799 40 E CB 0.157 29.878 29.700 0.035 0.000 0.748 40 E HN 0.134 nan 8.360 nan 0.000 0.449 41 V N 0.879 120.851 119.914 0.096 0.000 2.287 41 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 41 V C 2.427 178.513 176.094 -0.013 0.000 1.053 41 V CA 2.291 64.587 62.300 -0.006 0.000 1.027 41 V CB -0.864 30.817 31.823 -0.237 0.000 0.646 41 V HN 0.371 nan 8.190 nan 0.000 0.447 42 T N 0.311 114.939 114.554 0.123 0.000 2.684 42 T HA -0.197 4.150 4.350 -0.005 0.000 0.267 42 T C 2.069 176.835 174.700 0.110 0.000 1.036 42 T CA 1.692 63.898 62.100 0.175 0.000 1.148 42 T CB -0.518 68.493 68.868 0.239 0.000 0.863 42 T HN 0.590 nan 8.240 nan 0.000 0.436 43 A N 1.373 124.239 122.820 0.076 0.000 1.917 43 A HA 0.044 4.361 4.320 -0.005 0.000 0.219 43 A C 2.587 180.183 177.584 0.021 0.000 1.182 43 A CA 2.069 54.129 52.037 0.038 0.000 0.633 43 A CB -1.031 17.985 19.000 0.028 0.000 0.819 43 A HN 0.538 nan 8.150 nan 0.000 0.448 44 A N -2.236 120.606 122.820 0.037 0.000 1.930 44 A HA 0.060 4.377 4.320 -0.005 0.000 0.215 44 A C 2.100 179.681 177.584 -0.006 0.000 1.176 44 A CA 1.349 53.401 52.037 0.024 0.000 0.632 44 A CB -0.695 18.336 19.000 0.053 0.000 0.819 44 A HN 0.624 nan 8.150 nan 0.000 0.445 45 Y N 0.646 120.891 120.300 -0.092 0.000 2.224 45 Y HA -0.245 4.303 4.550 -0.005 0.000 0.289 45 Y C 2.487 178.328 175.900 -0.098 0.000 1.146 45 Y CA 2.254 60.268 58.100 -0.144 0.000 1.182 45 Y CB -0.383 37.969 38.460 -0.179 0.000 0.983 45 Y HN 0.429 nan 8.280 nan 0.000 0.524 46 Q N 0.789 120.459 119.800 -0.218 0.000 2.167 46 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 46 Q C 2.231 178.088 176.000 -0.237 0.000 0.970 46 Q CA 2.085 57.746 55.803 -0.237 0.000 0.855 46 Q CB -0.283 28.413 28.738 -0.070 0.000 0.911 46 Q HN 0.467 nan 8.270 nan 0.000 0.438 47 K N -0.246 120.053 120.400 -0.169 0.000 2.097 47 K HA -0.137 4.180 4.320 -0.005 0.000 0.205 47 K C 1.732 178.239 176.600 -0.156 0.000 1.050 47 K CA 1.348 57.561 56.287 -0.124 0.000 0.938 47 K CB 0.049 32.510 32.500 -0.064 0.000 0.718 47 K HN 0.154 nan 8.250 nan 0.000 0.442 48 E N 0.656 120.711 120.200 -0.241 0.000 2.118 48 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 48 E C 1.986 178.440 176.600 -0.244 0.000 0.992 48 E CA 1.021 57.288 56.400 -0.222 0.000 0.804 48 E CB -0.076 29.445 29.700 -0.299 0.000 0.741 48 E HN 0.345 nan 8.360 nan 0.000 0.458 49 R N 0.518 120.746 120.500 -0.453 0.000 2.193 49 R HA -0.076 4.261 4.340 -0.005 0.000 0.229 49 R C 2.407 178.638 176.300 -0.115 0.000 1.110 49 R CA 0.479 56.386 56.100 -0.323 0.000 0.988 49 R CB -0.253 29.841 30.300 -0.343 0.000 0.871 49 R HN 0.017 nan 8.270 nan 0.000 0.458 50 V N 0.657 120.513 119.914 -0.097 0.000 2.252 50 V HA -0.236 3.881 4.120 -0.005 0.000 0.249 50 V C 1.253 177.350 176.094 0.006 0.000 1.056 50 V CA 2.024 64.302 62.300 -0.036 0.000 1.022 50 V CB -0.244 31.557 31.823 -0.037 0.000 0.641 50 V HN 0.456 nan 8.190 nan 0.000 0.445 51 S N -2.237 113.474 115.700 0.019 0.000 2.677 51 S HA 0.370 4.837 4.470 -0.005 0.000 0.304 51 S C 0.083 174.733 174.600 0.083 0.000 1.108 51 S CA -0.658 57.572 58.200 0.048 0.000 0.944 51 S CB 1.908 65.130 63.200 0.038 0.000 1.127 51 S HN 0.246 nan 8.310 nan 0.000 0.511 52 Q N -0.175 119.676 119.800 0.086 0.000 2.482 52 Q HA -0.012 4.325 4.340 -0.005 0.000 0.209 52 Q C 0.290 176.339 176.000 0.082 0.000 0.961 52 Q CA 0.178 56.042 55.803 0.101 0.000 0.945 52 Q CB -0.160 28.626 28.738 0.080 0.000 1.012 52 Q HN 0.647 nan 8.270 nan 0.000 0.515 53 D N 0.291 120.741 120.400 0.082 0.000 2.106 53 D HA -0.211 4.426 4.640 -0.005 0.000 0.191 53 D C 1.292 177.641 176.300 0.083 0.000 0.997 53 D CA 1.094 55.135 54.000 0.069 0.000 0.834 53 D CB -0.211 40.633 40.800 0.073 0.000 0.956 53 D HN 0.265 nan 8.370 nan 0.000 0.448 54 F N 1.024 120.993 119.950 0.030 0.000 2.102 54 F HA -0.096 4.428 4.527 -0.005 0.000 0.298 54 F C 2.123 177.946 175.800 0.038 0.000 1.105 54 F CA 1.171 59.201 58.000 0.049 0.000 1.239 54 F CB -0.477 38.590 39.000 0.112 0.000 0.991 54 F HN -0.083 nan 8.300 nan 0.000 0.474 55 L N -0.024 121.133 121.223 -0.110 0.000 2.093 55 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 55 L C 2.075 178.822 176.870 -0.205 0.000 1.085 55 L CA 1.363 56.079 54.840 -0.206 0.000 0.755 55 L CB -0.797 41.297 42.059 0.058 0.000 0.904 55 L HN 0.101 nan 8.230 nan 0.000 0.435 56 D N -0.325 120.005 120.400 -0.116 0.000 2.178 56 D HA -0.194 4.443 4.640 -0.005 0.000 0.202 56 D C 1.708 177.921 176.300 -0.145 0.000 0.974 56 D CA 1.148 55.088 54.000 -0.100 0.000 0.841 56 D CB -0.048 40.721 40.800 -0.052 0.000 0.953 56 D HN 0.302 nan 8.370 nan 0.000 0.478 57 D N -0.254 120.029 120.400 -0.195 0.000 2.149 57 D HA -0.120 4.517 4.640 -0.005 0.000 0.201 57 D C 1.955 178.079 176.300 -0.292 0.000 0.972 57 D CA 0.335 54.210 54.000 -0.208 0.000 0.835 57 D CB -0.032 40.678 40.800 -0.150 0.000 0.966 57 D HN 0.020 nan 8.370 nan 0.000 0.476 58 L N 0.686 121.637 121.223 -0.453 0.000 2.056 58 L HA -0.065 4.272 4.340 -0.005 0.000 0.207 58 L C 1.744 178.451 176.870 -0.271 0.000 1.078 58 L CA 2.010 56.584 54.840 -0.444 0.000 0.749 58 L CB -1.061 40.613 42.059 -0.641 0.000 0.901 58 L HN 0.050 nan 8.230 nan 0.000 0.433 59 D N -1.013 119.255 120.400 -0.219 0.000 2.104 59 D HA -0.267 4.370 4.640 -0.005 0.000 0.194 59 D C 2.388 178.623 176.300 -0.108 0.000 0.994 59 D CA 1.478 55.399 54.000 -0.132 0.000 0.830 59 D CB -0.137 40.603 40.800 -0.100 0.000 0.959 59 D HN 0.273 nan 8.370 nan 0.000 0.452 60 R N 0.217 120.646 120.500 -0.118 0.000 2.062 60 R HA -0.091 4.246 4.340 -0.005 0.000 0.231 60 R C 2.469 178.709 176.300 -0.099 0.000 1.136 60 R CA 0.734 56.779 56.100 -0.092 0.000 0.948 60 R CB -0.753 29.494 30.300 -0.088 0.000 0.845 60 R HN 0.302 nan 8.270 nan 0.000 0.430 61 L N 1.724 122.864 121.223 -0.139 0.000 2.021 61 L HA -0.250 4.087 4.340 -0.005 0.000 0.215 61 L C 2.271 179.041 176.870 -0.167 0.000 1.074 61 L CA 2.438 57.177 54.840 -0.168 0.000 0.760 61 L CB -0.570 41.360 42.059 -0.215 0.000 0.889 61 L HN 0.526 nan 8.230 nan 0.000 0.433 62 Q N -0.642 119.078 119.800 -0.134 0.000 2.320 62 Q HA 0.201 4.538 4.340 -0.005 0.000 0.201 62 Q C 0.513 176.537 176.000 0.040 0.000 0.910 62 Q CA 0.177 55.948 55.803 -0.053 0.000 0.946 62 Q CB -0.031 28.672 28.738 -0.057 0.000 1.062 62 Q HN 0.407 nan 8.270 nan 0.000 0.503 63 A N 2.120 124.944 122.820 0.006 0.000 2.520 63 A HA 0.100 4.417 4.320 -0.005 0.000 0.245 63 A C 0.228 177.848 177.584 0.062 0.000 1.072 63 A CA -0.022 52.029 52.037 0.023 0.000 0.761 63 A CB -0.103 18.897 19.000 0.000 0.000 1.004 63 A HN 0.603 nan 8.150 nan 0.000 0.499 64 N N -0.192 118.542 118.700 0.057 0.000 2.778 64 N HA -0.280 4.457 4.740 -0.005 0.000 0.249 64 N C 0.291 175.841 175.510 0.068 0.000 1.069 64 N CA 1.981 55.062 53.050 0.051 0.000 0.831 64 N CB -1.478 37.032 38.487 0.037 0.000 1.142 64 N HN 0.884 nan 8.380 nan 0.000 0.573 65 Y N 0.100 120.385 120.300 -0.024 0.000 2.266 65 Y HA 0.412 4.959 4.550 -0.005 0.000 0.294 65 Y C 1.530 177.416 175.900 -0.023 0.000 1.127 65 Y CA 1.853 59.935 58.100 -0.030 0.000 1.140 65 Y CB 0.172 38.606 38.460 -0.043 0.000 1.071 65 Y HN 0.140 nan 8.280 nan 0.000 0.525 66 A N -1.405 121.360 122.820 -0.090 0.000 2.579 66 A HA 0.587 4.904 4.320 -0.005 0.000 0.254 66 A C 0.905 178.478 177.584 -0.019 0.000 0.873 66 A CA 0.333 52.268 52.037 -0.169 0.000 1.106 66 A CB -0.427 18.505 19.000 -0.114 0.000 1.222 66 A HN 0.865 nan 8.150 nan 0.000 0.470 67 G N -0.462 108.343 108.800 0.009 0.000 2.316 67 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.203 67 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.203 67 G C 0.158 175.089 174.900 0.052 0.000 0.999 67 G CA -0.387 44.741 45.100 0.047 0.000 0.649 67 G HN 0.427 nan 8.290 nan 0.000 0.489 68 R N 1.173 121.705 120.500 0.053 0.000 2.598 68 R HA 0.585 4.922 4.340 -0.005 0.000 0.279 68 R C -2.627 173.697 176.300 0.039 0.000 0.984 68 R CA -2.398 53.729 56.100 0.045 0.000 0.999 68 R CB 0.779 31.100 30.300 0.034 0.000 1.114 68 R HN 0.201 nan 8.270 nan 0.000 0.493 69 P HA 0.035 nan 4.420 nan 0.000 0.276 69 P C -0.205 177.123 177.300 0.047 0.000 1.235 69 P CA -0.272 62.850 63.100 0.036 0.000 0.772 69 P CB 0.636 32.356 31.700 0.032 0.000 0.871 70 S N 4.123 119.854 115.700 0.053 0.000 2.573 70 S HA 0.230 4.697 4.470 -0.005 0.000 0.277 70 S C -2.306 172.333 174.600 0.065 0.000 1.346 70 S CA -0.845 57.388 58.200 0.055 0.000 1.034 70 S CB -0.830 62.404 63.200 0.056 0.000 0.879 70 S HN 0.283 nan 8.310 nan 0.000 0.528 71 P HA 0.300 nan 4.420 nan 0.000 0.272 71 P C -0.911 176.468 177.300 0.131 0.000 1.223 71 P CA -0.578 62.580 63.100 0.097 0.000 0.784 71 P CB 0.364 32.120 31.700 0.093 0.000 0.923 72 L N 3.950 125.270 121.223 0.161 0.000 2.298 72 L HA 0.473 4.810 4.340 -0.005 0.000 0.284 72 L C -1.467 175.575 176.870 0.287 0.000 1.013 72 L CA -0.702 54.266 54.840 0.213 0.000 0.824 72 L CB 0.312 42.479 42.059 0.179 0.000 1.221 72 L HN 0.247 nan 8.230 nan 0.000 0.418 73 Y N 4.204 124.593 120.300 0.149 0.000 2.328 73 Y HA 0.405 4.952 4.550 -0.005 0.000 0.333 73 Y C -0.227 175.653 175.900 -0.033 0.000 0.958 73 Y CA -0.726 57.414 58.100 0.067 0.000 1.167 73 Y CB 1.160 39.630 38.460 0.015 0.000 1.151 73 Y HN 0.741 nan 8.280 nan 0.000 0.470 74 E N 4.822 124.524 120.200 -0.829 0.000 2.217 74 E HA 0.468 4.815 4.350 -0.005 0.000 0.279 74 E C -0.823 175.164 176.600 -1.022 0.000 1.068 74 E CA -0.335 55.385 56.400 -1.133 0.000 0.882 74 E CB 0.553 29.530 29.700 -1.206 0.000 1.039 74 E HN 0.794 nan 8.360 nan 0.000 0.418 75 A N 4.317 126.756 122.820 -0.635 0.000 3.016 75 A HA 0.113 4.430 4.320 -0.005 0.000 0.303 75 A C 1.129 178.568 177.584 -0.243 0.000 1.507 75 A CA -0.257 51.593 52.037 -0.312 0.000 1.196 75 A CB -0.346 18.606 19.000 -0.081 0.000 1.169 75 A HN 0.802 nan 8.150 nan 0.000 0.544 76 T N -0.993 113.399 114.554 -0.269 0.000 2.915 76 T HA -0.140 4.207 4.350 -0.005 0.000 0.269 76 T C 1.656 176.309 174.700 -0.077 0.000 1.071 76 T CA 1.002 62.993 62.100 -0.183 0.000 1.132 76 T CB -0.265 68.502 68.868 -0.169 0.000 0.878 76 T HN 0.605 nan 8.240 nan 0.000 0.479 77 R N 0.554 121.032 120.500 -0.036 0.000 2.193 77 R HA 0.181 4.518 4.340 -0.005 0.000 0.229 77 R C 2.200 178.545 176.300 0.075 0.000 1.110 77 R CA 0.820 56.933 56.100 0.021 0.000 0.988 77 R CB -0.486 29.831 30.300 0.029 0.000 0.871 77 R HN 0.425 nan 8.270 nan 0.000 0.458 78 L N -0.250 120.995 121.223 0.038 0.000 2.418 78 L HA -0.031 4.306 4.340 -0.005 0.000 0.218 78 L C 2.398 179.334 176.870 0.112 0.000 1.125 78 L CA 0.398 55.289 54.840 0.085 0.000 0.835 78 L CB -0.229 41.836 42.059 0.011 0.000 0.953 78 L HN 0.150 nan 8.230 nan 0.000 0.454 79 S N -0.212 115.505 115.700 0.029 0.000 2.400 79 S HA -0.264 4.203 4.470 -0.005 0.000 0.232 79 S C 1.971 176.562 174.600 -0.015 0.000 1.025 79 S CA 1.390 59.587 58.200 -0.005 0.000 0.993 79 S CB -0.078 63.097 63.200 -0.041 0.000 0.808 79 S HN 0.429 nan 8.310 nan 0.000 0.478 80 Q N -0.322 119.454 119.800 -0.041 0.000 2.152 80 Q HA -0.150 4.187 4.340 -0.005 0.000 0.206 80 Q C 0.985 176.788 176.000 -0.328 0.000 0.985 80 Q CA 1.418 57.087 55.803 -0.224 0.000 0.863 80 Q CB -0.218 28.285 28.738 -0.392 0.000 0.904 80 Q HN 0.766 nan 8.270 nan 0.000 0.422 81 H N -2.264 116.798 119.070 -0.013 0.000 2.538 81 H HA 0.342 4.895 4.556 -0.005 0.000 0.286 81 H C -0.094 175.229 175.328 -0.008 0.000 1.035 81 H CA 0.537 56.580 56.048 -0.008 0.000 1.169 81 H CB 0.661 30.418 29.762 -0.008 0.000 1.417 81 H HN 0.094 nan 8.280 nan 0.000 0.567 82 A N -0.024 122.828 122.820 0.054 0.000 3.292 82 A HA 0.462 4.779 4.320 -0.005 0.000 0.231 82 A C 1.351 178.946 177.584 0.018 0.000 0.952 82 A CA -0.002 52.060 52.037 0.041 0.000 1.044 82 A CB -0.271 18.754 19.000 0.042 0.000 1.236 82 A HN 0.298 nan 8.150 nan 0.000 0.525 83 G N 0.624 109.426 108.800 0.004 0.000 2.166 83 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.260 83 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.260 83 G C 0.976 175.873 174.900 -0.005 0.000 0.986 83 G CA 1.565 46.665 45.100 0.001 0.000 0.683 83 G HN 2.389 nan 8.290 nan 0.000 0.527 84 S N -3.762 111.930 115.700 -0.014 0.000 3.490 84 S HA 0.046 4.513 4.470 -0.005 0.000 0.301 84 S C 1.170 175.770 174.600 -0.001 0.000 1.233 84 S CA 1.358 59.548 58.200 -0.017 0.000 0.914 84 S CB -1.836 61.349 63.200 -0.024 0.000 1.047 84 S HN 2.467 nan 8.310 nan 0.000 0.602 85 A N 1.219 124.046 122.820 0.011 0.000 2.429 85 A HA 0.566 4.883 4.320 -0.005 0.000 0.242 85 A C 0.729 178.325 177.584 0.020 0.000 1.088 85 A CA -0.018 52.036 52.037 0.027 0.000 0.784 85 A CB 0.168 19.192 19.000 0.040 0.000 1.038 85 A HN 0.728 nan 8.150 nan 0.000 0.501 86 R N 0.814 121.343 120.500 0.049 0.000 2.196 86 R HA 0.333 4.670 4.340 -0.005 0.000 0.340 86 R C -0.914 175.416 176.300 0.051 0.000 1.043 86 R CA -0.369 55.738 56.100 0.011 0.000 0.883 86 R CB 0.543 30.907 30.300 0.106 0.000 1.078 86 R HN 0.474 nan 8.270 nan 0.000 0.462 87 I N 4.677 125.205 120.570 -0.070 0.000 2.304 87 I HA 0.231 4.398 4.170 -0.005 0.000 0.291 87 I C -0.177 175.864 176.117 -0.126 0.000 1.018 87 I CA -0.641 60.658 61.300 -0.002 0.000 1.260 87 I CB 0.192 38.183 38.000 -0.014 0.000 1.390 87 I HN 0.417 nan 8.210 nan 0.000 0.475 88 F N 6.299 126.235 119.950 -0.023 0.000 2.427 88 F HA 0.482 5.006 4.527 -0.005 0.000 0.346 88 F C 0.216 176.030 175.800 0.023 0.000 1.120 88 F CA -0.550 57.438 58.000 -0.021 0.000 1.033 88 F CB 1.372 40.365 39.000 -0.013 0.000 1.126 88 F HN 0.172 nan 8.300 nan 0.000 0.462 89 L N 4.086 125.438 121.223 0.214 0.000 2.272 89 L HA 0.433 4.770 4.340 -0.005 0.000 0.289 89 L C -0.232 176.750 176.870 0.186 0.000 1.032 89 L CA -1.055 53.895 54.840 0.184 0.000 0.810 89 L CB 1.271 43.440 42.059 0.183 0.000 1.205 89 L HN 0.361 nan 8.230 nan 0.000 0.422 90 K N 3.799 124.279 120.400 0.134 0.000 2.267 90 K HA 0.202 4.519 4.320 -0.005 0.000 0.282 90 K C -0.069 176.580 176.600 0.082 0.000 1.078 90 K CA -0.242 56.114 56.287 0.114 0.000 0.903 90 K CB 0.492 33.051 32.500 0.097 0.000 1.111 90 K HN 0.242 nan 8.250 nan 0.000 0.475 91 R N 4.082 124.629 120.500 0.078 0.000 4.680 91 R HA 0.065 4.402 4.340 -0.005 0.000 0.222 91 R C 0.082 176.394 176.300 0.020 0.000 1.803 91 R CA -0.148 55.975 56.100 0.039 0.000 1.560 91 R CB 0.015 30.334 30.300 0.033 0.000 1.412 91 R HN 0.650 nan 8.270 nan 0.000 0.815 92 E N 1.098 121.314 120.200 0.025 0.000 2.219 92 E HA -0.207 4.139 4.350 -0.005 0.000 0.198 92 E C 1.093 177.689 176.600 -0.007 0.000 0.998 92 E CA 1.388 57.801 56.400 0.022 0.000 0.818 92 E CB 0.133 29.852 29.700 0.031 0.000 0.741 92 E HN 0.521 nan 8.360 nan 0.000 0.477 93 D N 0.386 120.769 120.400 -0.029 0.000 2.263 93 D HA -0.173 4.464 4.640 -0.005 0.000 0.208 93 D C 1.821 178.067 176.300 -0.090 0.000 0.971 93 D CA 0.486 54.450 54.000 -0.061 0.000 0.867 93 D CB -0.514 40.240 40.800 -0.076 0.000 0.929 93 D HN 0.259 nan 8.370 nan 0.000 0.492 94 L N 0.030 121.206 121.223 -0.079 0.000 2.554 94 L HA 0.011 4.348 4.340 -0.005 0.000 0.226 94 L C 0.208 176.992 176.870 -0.143 0.000 1.137 94 L CA -0.245 54.524 54.840 -0.118 0.000 0.863 94 L CB -0.548 41.466 42.059 -0.075 0.000 0.985 94 L HN -0.145 nan 8.230 nan 0.000 0.451 95 N N 0.709 119.364 118.700 -0.076 0.000 2.219 95 N HA -0.102 4.635 4.740 -0.005 0.000 0.263 95 N C 0.029 175.447 175.510 -0.152 0.000 1.269 95 N CA 0.649 53.672 53.050 -0.044 0.000 0.831 95 N CB 0.060 38.564 38.487 0.028 0.000 1.059 95 N HN 0.163 nan 8.380 nan 0.000 0.475 96 H N -0.457 118.625 119.070 0.021 0.000 2.771 96 H HA 0.076 4.629 4.556 -0.004 0.000 0.364 96 H C 0.508 175.851 175.328 0.025 0.000 1.133 96 H CA 0.150 56.208 56.048 0.016 0.000 1.423 96 H CB 0.449 30.216 29.762 0.008 0.000 1.425 96 H HN 0.430 nan 8.280 nan 0.000 0.606 97 T N 0.597 115.212 114.554 0.102 0.000 2.743 97 T HA 0.402 4.749 4.350 -0.005 0.000 0.290 97 T C 1.259 176.023 174.700 0.107 0.000 0.908 97 T CA 0.083 62.227 62.100 0.073 0.000 1.092 97 T CB 0.189 69.085 68.868 0.048 0.000 0.882 97 T HN 0.876 nan 8.240 nan 0.000 0.531 98 G N 2.883 111.753 108.800 0.116 0.000 3.031 98 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.198 98 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.198 98 G C 0.361 175.353 174.900 0.153 0.000 1.242 98 G CA -0.364 44.812 45.100 0.126 0.000 0.878 98 G HN 0.852 nan 8.290 nan 0.000 0.493 99 S N 1.550 117.350 115.700 0.167 0.000 2.589 99 S HA 0.475 4.942 4.470 -0.005 0.000 0.306 99 S C 0.696 175.448 174.600 0.253 0.000 1.221 99 S CA 1.096 59.398 58.200 0.171 0.000 1.159 99 S CB -0.022 63.275 63.200 0.161 0.000 0.990 99 S HN 0.683 nan 8.310 nan 0.000 0.514 100 H N 1.284 120.408 119.070 0.089 0.000 1.797 100 H HA -0.085 4.467 4.556 -0.005 0.000 0.115 100 H C 0.952 176.353 175.328 0.121 0.000 0.752 100 H CA 0.438 56.546 56.048 0.099 0.000 0.412 100 H CB -0.517 29.300 29.762 0.091 0.000 0.314 100 H HN 0.484 nan 8.280 nan 0.000 0.207 101 K N 0.961 121.478 120.400 0.195 0.000 2.021 101 K HA 0.020 4.337 4.320 -0.005 0.000 0.205 101 K C 1.997 178.666 176.600 0.116 0.000 1.047 101 K CA 1.702 58.092 56.287 0.172 0.000 0.943 101 K CB 0.140 32.747 32.500 0.178 0.000 0.725 101 K HN 0.121 nan 8.250 nan 0.000 0.439 102 I N 1.324 121.950 120.570 0.093 0.000 2.361 102 I HA -0.224 3.942 4.170 -0.005 0.000 0.251 102 I C 1.486 177.620 176.117 0.028 0.000 1.133 102 I CA 1.361 62.700 61.300 0.066 0.000 1.413 102 I CB -0.871 37.186 38.000 0.094 0.000 1.073 102 I HN 0.013 nan 8.210 nan 0.000 0.424 103 N N 1.333 120.041 118.700 0.014 0.000 2.069 103 N HA -0.199 4.538 4.740 -0.005 0.000 0.191 103 N C 1.727 177.183 175.510 -0.089 0.000 1.031 103 N CA 1.577 54.594 53.050 -0.055 0.000 0.852 103 N CB -0.744 37.698 38.487 -0.075 0.000 1.018 103 N HN 0.538 nan 8.380 nan 0.000 0.423 104 N N 0.427 119.117 118.700 -0.016 0.000 2.216 104 N HA -0.052 4.685 4.740 -0.005 0.000 0.183 104 N C 1.605 177.196 175.510 0.136 0.000 1.017 104 N CA 0.653 53.786 53.050 0.139 0.000 0.861 104 N CB 0.234 38.838 38.487 0.195 0.000 0.986 104 N HN -0.000 nan 8.380 nan 0.000 0.428 105 V N 1.495 121.460 119.914 0.085 0.000 2.427 105 V HA -0.171 3.946 4.120 -0.005 0.000 0.248 105 V C 2.333 178.392 176.094 -0.059 0.000 1.051 105 V CA 0.901 63.229 62.300 0.046 0.000 1.048 105 V CB -0.329 31.508 31.823 0.024 0.000 0.666 105 V HN 0.226 nan 8.190 nan 0.000 0.456 106 L N 1.200 122.361 121.223 -0.104 0.000 2.083 106 L HA -0.060 4.277 4.340 -0.005 0.000 0.209 106 L C 2.443 179.175 176.870 -0.229 0.000 1.083 106 L CA 2.276 57.011 54.840 -0.174 0.000 0.752 106 L CB -1.534 40.413 42.059 -0.187 0.000 0.899 106 L HN 0.331 nan 8.230 nan 0.000 0.433 107 G N -1.795 106.798 108.800 -0.346 0.000 2.421 107 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.216 107 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.216 107 G C 1.473 176.347 174.900 -0.044 0.000 1.171 107 G CA 0.566 45.339 45.100 -0.544 0.000 0.775 107 G HN 0.460 nan 8.290 nan 0.000 0.543 108 Q N 0.137 119.964 119.800 0.046 0.000 2.079 108 Q HA 0.020 4.357 4.340 -0.005 0.000 0.200 108 Q C 3.039 178.799 176.000 -0.401 0.000 0.974 108 Q CA 1.149 56.935 55.803 -0.028 0.000 0.840 108 Q CB -0.270 28.528 28.738 0.101 0.000 0.898 108 Q HN 0.465 nan 8.270 nan 0.000 0.430 109 A N 0.934 123.576 122.820 -0.297 0.000 1.940 109 A HA -0.179 4.138 4.320 -0.005 0.000 0.219 109 A C 2.015 179.460 177.584 -0.232 0.000 1.176 109 A CA 1.160 53.005 52.037 -0.320 0.000 0.631 109 A CB -0.501 18.368 19.000 -0.218 0.000 0.814 109 A HN 0.340 nan 8.150 nan 0.000 0.446 110 L N -0.691 120.451 121.223 -0.136 0.000 2.156 110 L HA 0.011 4.348 4.340 -0.005 0.000 0.208 110 L C 2.072 178.991 176.870 0.080 0.000 1.095 110 L CA 1.352 56.170 54.840 -0.036 0.000 0.770 110 L CB -0.446 41.579 42.059 -0.056 0.000 0.914 110 L HN 0.409 nan 8.230 nan 0.000 0.439 111 L N -0.687 120.592 121.223 0.092 0.000 2.093 111 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 111 L C 2.450 179.287 176.870 -0.056 0.000 1.085 111 L CA 1.545 56.413 54.840 0.045 0.000 0.755 111 L CB -0.680 41.349 42.059 -0.049 0.000 0.904 111 L HN 0.407 nan 8.230 nan 0.000 0.435 112 A N 0.239 122.871 122.820 -0.313 0.000 1.883 112 A HA -0.297 4.020 4.320 -0.005 0.000 0.217 112 A C 2.386 179.949 177.584 -0.034 0.000 1.186 112 A CA 1.995 53.916 52.037 -0.193 0.000 0.624 112 A CB -0.647 18.055 19.000 -0.496 0.000 0.822 112 A HN 0.462 nan 8.150 nan 0.000 0.444 113 R N -0.554 119.907 120.500 -0.065 0.000 2.081 113 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 113 R C 2.362 178.674 176.300 0.020 0.000 1.131 113 R CA 1.595 57.683 56.100 -0.019 0.000 0.960 113 R CB -0.212 30.064 30.300 -0.039 0.000 0.856 113 R HN 0.528 nan 8.270 nan 0.000 0.436 114 R N -0.328 120.198 120.500 0.044 0.000 2.148 114 R HA -0.035 4.302 4.340 -0.005 0.000 0.227 114 R C 2.046 178.386 176.300 0.067 0.000 1.103 114 R CA 1.539 57.682 56.100 0.071 0.000 0.983 114 R CB -0.104 30.275 30.300 0.131 0.000 0.874 114 R HN 0.307 nan 8.270 nan 0.000 0.451 115 M N -0.718 118.927 119.600 0.075 0.000 2.619 115 M HA 0.128 4.605 4.480 -0.005 0.000 0.251 115 M C 1.006 177.353 176.300 0.079 0.000 1.106 115 M CA 0.980 56.332 55.300 0.087 0.000 1.086 115 M CB 0.570 33.250 32.600 0.134 0.000 1.465 115 M HN 0.434 nan 8.290 nan 0.000 0.506 116 G N 0.413 109.252 108.800 0.064 0.000 2.157 116 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.239 116 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.239 116 G C -0.043 174.898 174.900 0.067 0.000 0.982 116 G CA -0.322 44.812 45.100 0.057 0.000 0.650 116 G HN 0.279 nan 8.290 nan 0.000 0.527 117 K N 0.728 121.181 120.400 0.087 0.000 2.202 117 K HA 0.553 4.870 4.320 -0.005 0.000 0.264 117 K C 1.496 178.131 176.600 0.060 0.000 1.010 117 K CA 0.489 56.839 56.287 0.105 0.000 0.940 117 K CB 1.028 33.627 32.500 0.165 0.000 0.983 117 K HN 0.462 nan 8.250 nan 0.000 0.475 118 T N -1.670 112.917 114.554 0.056 0.000 3.040 118 T HA 0.201 4.548 4.350 -0.005 0.000 0.266 118 T C 0.488 175.199 174.700 0.019 0.000 1.005 118 T CA -0.359 61.758 62.100 0.028 0.000 0.906 118 T CB 0.378 69.262 68.868 0.027 0.000 1.082 118 T HN 0.541 nan 8.240 nan 0.000 0.531 119 R N 0.309 120.831 120.500 0.038 0.000 2.604 119 R HA 0.658 4.995 4.340 -0.005 0.000 0.270 119 R C -2.471 173.850 176.300 0.034 0.000 1.052 119 R CA -0.580 55.537 56.100 0.028 0.000 0.902 119 R CB 2.239 32.568 30.300 0.048 0.000 1.233 119 R HN 0.079 nan 8.270 nan 0.000 0.455 120 V N 5.794 125.701 119.914 -0.012 0.000 2.686 120 V HA 0.517 4.634 4.120 -0.005 0.000 0.306 120 V C -0.245 175.787 176.094 -0.104 0.000 1.065 120 V CA -0.654 61.616 62.300 -0.049 0.000 0.894 120 V CB 1.787 33.549 31.823 -0.102 0.000 1.004 120 V HN 0.735 nan 8.190 nan 0.000 0.424 121 I N 1.974 122.438 120.570 -0.178 0.000 2.957 121 I HA 1.101 5.268 4.170 -0.005 0.000 0.310 121 I C -0.264 175.545 176.117 -0.512 0.000 1.063 121 I CA -0.721 60.465 61.300 -0.190 0.000 1.033 121 I CB 2.348 40.363 38.000 0.026 0.000 1.230 121 I HN 0.735 nan 8.210 nan 0.000 0.447 122 A N 2.340 124.940 122.820 -0.366 0.000 2.564 122 A HA 0.675 4.992 4.320 -0.005 0.000 0.291 122 A C -1.577 175.956 177.584 -0.084 0.000 1.102 122 A CA -0.581 51.161 52.037 -0.491 0.000 0.660 122 A CB 1.534 20.331 19.000 -0.339 0.000 1.283 122 A HN 0.884 nan 8.150 nan 0.000 0.430 123 E N 0.442 120.664 120.200 0.037 0.000 2.244 123 E HA 0.744 5.091 4.350 -0.005 0.000 0.266 123 E C -1.151 175.532 176.600 0.139 0.000 0.914 123 E CA -0.507 55.964 56.400 0.118 0.000 0.794 123 E CB 2.043 31.794 29.700 0.085 0.000 1.210 123 E HN 0.616 nan 8.360 nan 0.000 0.414 124 T N 0.560 115.177 114.554 0.105 0.000 2.903 124 T HA 0.584 4.931 4.350 -0.005 0.000 0.299 124 T C 0.321 175.066 174.700 0.074 0.000 1.093 124 T CA 0.061 62.226 62.100 0.109 0.000 1.002 124 T CB 1.388 70.309 68.868 0.088 0.000 1.127 124 T HN 0.535 nan 8.240 nan 0.000 0.488 125 G N 1.237 110.080 108.800 0.071 0.000 2.632 125 G HA2 0.364 4.321 3.960 -0.005 0.000 0.220 125 G HA3 0.364 4.321 3.960 -0.005 0.000 0.220 125 G C 1.371 176.298 174.900 0.045 0.000 1.439 125 G CA 0.570 45.703 45.100 0.054 0.000 0.934 125 G HN 0.909 nan 8.290 nan 0.000 0.536 126 A N -0.731 122.117 122.820 0.047 0.000 2.251 126 A HA 0.477 4.794 4.320 -0.005 0.000 0.209 126 A C 1.791 179.397 177.584 0.037 0.000 1.187 126 A CA 1.334 53.394 52.037 0.038 0.000 0.823 126 A CB -0.455 18.567 19.000 0.038 0.000 0.846 126 A HN 1.908 nan 8.150 nan 0.000 0.486 127 G N -1.480 107.347 108.800 0.045 0.000 2.218 127 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.216 127 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.216 127 G C 0.883 175.808 174.900 0.041 0.000 0.994 127 G CA 0.539 45.659 45.100 0.034 0.000 0.637 127 G HN 0.448 nan 8.290 nan 0.000 0.505 128 Q N -0.485 119.355 119.800 0.067 0.000 2.083 128 Q HA 0.101 4.438 4.340 -0.005 0.000 0.198 128 Q C 1.969 178.030 176.000 0.102 0.000 0.969 128 Q CA 1.846 57.694 55.803 0.075 0.000 0.838 128 Q CB -0.330 28.460 28.738 0.087 0.000 0.900 128 Q HN 0.772 nan 8.270 nan 0.000 0.436 129 H N -0.307 118.781 119.070 0.030 0.000 2.423 129 H HA -0.000 4.553 4.556 -0.005 0.000 0.297 129 H C 1.884 177.208 175.328 -0.007 0.000 1.075 129 H CA 1.652 57.715 56.048 0.025 0.000 1.342 129 H CB -0.324 29.462 29.762 0.040 0.000 1.395 129 H HN 0.279 nan 8.280 nan 0.000 0.530 130 G N -0.221 108.557 108.800 -0.036 0.000 2.404 130 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.215 130 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.215 130 G C 1.818 176.646 174.900 -0.120 0.000 1.174 130 G CA 0.997 46.031 45.100 -0.111 0.000 0.780 130 G HN 0.365 nan 8.290 nan 0.000 0.537 131 V N 1.637 121.513 119.914 -0.063 0.000 2.295 131 V HA -0.137 3.980 4.120 -0.005 0.000 0.246 131 V C 3.353 179.413 176.094 -0.056 0.000 1.049 131 V CA 2.073 64.345 62.300 -0.047 0.000 1.024 131 V CB -0.893 30.919 31.823 -0.019 0.000 0.648 131 V HN 0.478 nan 8.190 nan 0.000 0.447 132 A N -0.409 122.379 122.820 -0.054 0.000 1.883 132 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 132 A C 2.407 179.923 177.584 -0.113 0.000 1.186 132 A CA 2.765 54.773 52.037 -0.049 0.000 0.624 132 A CB -1.083 17.914 19.000 -0.005 0.000 0.822 132 A HN 0.503 nan 8.150 nan 0.000 0.444 133 T N 0.063 114.479 114.554 -0.229 0.000 2.737 133 T HA 0.026 4.373 4.350 -0.005 0.000 0.265 133 T C 2.239 176.836 174.700 -0.172 0.000 1.038 133 T CA 1.593 63.532 62.100 -0.268 0.000 1.144 133 T CB -0.471 68.136 68.868 -0.436 0.000 0.866 133 T HN 0.604 nan 8.240 nan 0.000 0.434 134 A N 1.183 123.918 122.820 -0.142 0.000 1.933 134 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 134 A C 2.525 180.065 177.584 -0.073 0.000 1.175 134 A CA 2.056 54.031 52.037 -0.104 0.000 0.628 134 A CB -1.194 17.754 19.000 -0.086 0.000 0.814 134 A HN 0.478 nan 8.150 nan 0.000 0.444 135 T N 0.279 114.802 114.554 -0.051 0.000 2.708 135 T HA -0.018 4.329 4.350 -0.005 0.000 0.266 135 T C 2.277 176.964 174.700 -0.021 0.000 1.037 135 T CA 1.653 63.753 62.100 0.000 0.000 1.146 135 T CB -0.504 68.387 68.868 0.039 0.000 0.865 135 T HN 0.605 nan 8.240 nan 0.000 0.435 136 A N 0.945 123.729 122.820 -0.061 0.000 1.865 136 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 136 A C 2.737 180.244 177.584 -0.128 0.000 1.191 136 A CA 1.770 53.739 52.037 -0.113 0.000 0.623 136 A CB -1.454 17.472 19.000 -0.124 0.000 0.826 136 A HN 0.644 nan 8.150 nan 0.000 0.444 137 C N -0.898 118.331 119.300 -0.118 0.000 2.385 137 C HA -0.093 4.364 4.460 -0.005 0.000 0.275 137 C C 3.306 178.245 174.990 -0.086 0.000 1.207 137 C CA 1.048 60.003 59.018 -0.104 0.000 1.760 137 C CB -1.571 26.109 27.740 -0.100 0.000 2.051 137 C HN 0.705 nan 8.230 nan 0.000 0.467 138 A N -0.048 122.729 122.820 -0.071 0.000 1.873 138 A HA -0.113 4.204 4.320 -0.005 0.000 0.215 138 A C 2.047 179.592 177.584 -0.065 0.000 1.186 138 A CA 1.716 53.721 52.037 -0.054 0.000 0.616 138 A CB -0.751 18.229 19.000 -0.033 0.000 0.823 138 A HN 0.490 nan 8.150 nan 0.000 0.442 139 L N -0.456 120.714 121.223 -0.088 0.000 2.021 139 L HA -0.152 4.185 4.340 -0.005 0.000 0.215 139 L C 2.001 178.784 176.870 -0.145 0.000 1.074 139 L CA 1.992 56.743 54.840 -0.148 0.000 0.760 139 L CB -0.343 41.538 42.059 -0.297 0.000 0.889 139 L HN 0.384 nan 8.230 nan 0.000 0.433 140 L N -0.967 120.174 121.223 -0.137 0.000 2.592 140 L HA 0.284 4.621 4.340 -0.005 0.000 0.227 140 L C 1.368 178.187 176.870 -0.085 0.000 1.127 140 L CA 0.512 55.280 54.840 -0.120 0.000 0.884 140 L CB -0.251 41.731 42.059 -0.130 0.000 1.065 140 L HN 0.537 nan 8.230 nan 0.000 0.457 141 G N 0.290 109.046 108.800 -0.073 0.000 2.132 141 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.234 141 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.234 141 G C -0.043 174.827 174.900 -0.050 0.000 0.989 141 G CA -0.202 44.865 45.100 -0.055 0.000 0.676 141 G HN 0.196 nan 8.290 nan 0.000 0.522 142 L N 0.390 121.577 121.223 -0.060 0.000 2.334 142 L HA 0.549 4.886 4.340 -0.005 0.000 0.272 142 L C -0.164 176.677 176.870 -0.048 0.000 1.020 142 L CA -1.287 53.521 54.840 -0.052 0.000 0.812 142 L CB 1.100 43.118 42.059 -0.069 0.000 1.264 142 L HN -0.059 nan 8.230 nan 0.000 0.439 143 D N 0.408 120.787 120.400 -0.035 0.000 2.345 143 D HA 0.194 4.831 4.640 -0.005 0.000 0.247 143 D C -0.665 175.606 176.300 -0.048 0.000 1.108 143 D CA -0.038 53.941 54.000 -0.034 0.000 0.894 143 D CB 1.534 42.323 40.800 -0.018 0.000 1.203 143 D HN 0.322 nan 8.370 nan 0.000 0.430 144 C N 2.213 121.476 119.300 -0.062 0.000 2.498 144 C HA 0.659 5.116 4.460 -0.005 0.000 0.316 144 C C -1.007 173.926 174.990 -0.096 0.000 1.209 144 C CA -0.267 58.701 59.018 -0.083 0.000 1.518 144 C CB 0.590 28.271 27.740 -0.097 0.000 2.147 144 C HN 0.354 nan 8.230 nan 0.000 0.483 145 V N 6.839 126.687 119.914 -0.109 0.000 2.577 145 V HA 0.560 4.677 4.120 -0.005 0.000 0.303 145 V C -0.612 175.365 176.094 -0.196 0.000 1.042 145 V CA -0.276 61.919 62.300 -0.176 0.000 0.872 145 V CB 1.628 33.348 31.823 -0.172 0.000 0.998 145 V HN 0.751 nan 8.190 nan 0.000 0.423 146 I N 4.405 124.820 120.570 -0.258 0.000 2.433 146 I HA 0.485 4.652 4.170 -0.005 0.000 0.292 146 I C -1.127 174.811 176.117 -0.299 0.000 1.001 146 I CA -0.409 60.781 61.300 -0.183 0.000 1.119 146 I CB 1.895 39.817 38.000 -0.130 0.000 1.289 146 I HN 0.474 nan 8.210 nan 0.000 0.438 147 Y N 6.354 126.625 120.300 -0.049 0.000 2.342 147 Y HA 0.595 5.143 4.550 -0.004 0.000 0.338 147 Y C 0.036 175.923 175.900 -0.022 0.000 0.965 147 Y CA -0.330 57.754 58.100 -0.026 0.000 1.159 147 Y CB 1.322 39.770 38.460 -0.020 0.000 1.157 147 Y HN 0.331 nan 8.280 nan 0.000 0.486 148 M N 2.105 121.757 119.600 0.086 0.000 2.456 148 M HA 0.424 4.901 4.480 -0.005 0.000 0.324 148 M C 0.416 176.754 176.300 0.062 0.000 1.124 148 M CA -0.946 54.389 55.300 0.059 0.000 0.959 148 M CB 1.846 34.456 32.600 0.018 0.000 1.692 148 M HN 0.852 nan 8.290 nan 0.000 0.444 149 G N 1.209 110.040 108.800 0.051 0.000 2.225 149 G HA2 0.160 4.117 3.960 -0.005 0.000 0.245 149 G HA3 0.160 4.117 3.960 -0.005 0.000 0.245 149 G C 0.973 175.891 174.900 0.030 0.000 1.249 149 G CA 0.242 45.367 45.100 0.041 0.000 0.919 149 G HN 1.069 nan 8.290 nan 0.000 0.486 150 G N 2.559 111.377 108.800 0.030 0.000 2.596 150 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.223 150 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.223 150 G C 1.518 176.427 174.900 0.015 0.000 1.120 150 G CA 1.300 46.412 45.100 0.021 0.000 0.752 150 G HN 0.538 nan 8.290 nan 0.000 0.596 151 I N 1.129 121.710 120.570 0.017 0.000 2.277 151 I HA -0.004 4.163 4.170 -0.005 0.000 0.243 151 I C 2.156 178.282 176.117 0.014 0.000 1.094 151 I CA 0.630 61.939 61.300 0.015 0.000 1.393 151 I CB -1.268 36.741 38.000 0.016 0.000 1.078 151 I HN 0.025 nan 8.210 nan 0.000 0.417 152 D N 0.781 121.192 120.400 0.018 0.000 2.190 152 D HA -0.174 4.463 4.640 -0.005 0.000 0.200 152 D C 2.169 178.477 176.300 0.013 0.000 0.992 152 D CA 1.429 55.440 54.000 0.018 0.000 0.854 152 D CB -0.129 40.686 40.800 0.025 0.000 0.936 152 D HN 0.213 nan 8.370 nan 0.000 0.462 153 T N -0.592 113.967 114.554 0.009 0.000 2.857 153 T HA -0.029 4.318 4.350 -0.005 0.000 0.266 153 T C 1.789 176.489 174.700 0.000 0.000 1.048 153 T CA 1.260 63.361 62.100 0.002 0.000 1.139 153 T CB -0.022 68.845 68.868 -0.002 0.000 0.874 153 T HN 0.196 nan 8.240 nan 0.000 0.455 154 A N 2.152 124.974 122.820 0.003 0.000 1.874 154 A HA -0.026 4.291 4.320 -0.005 0.000 0.214 154 A C 2.281 179.867 177.584 0.004 0.000 1.189 154 A CA 1.093 53.131 52.037 0.003 0.000 0.615 154 A CB -0.342 18.661 19.000 0.005 0.000 0.830 154 A HN 0.585 nan 8.150 nan 0.000 0.443 155 R N -1.305 119.199 120.500 0.007 0.000 2.092 155 R HA 0.006 4.343 4.340 -0.005 0.000 0.231 155 R C 0.439 176.743 176.300 0.007 0.000 1.119 155 R CA 0.976 57.081 56.100 0.008 0.000 0.970 155 R CB -0.225 30.081 30.300 0.010 0.000 0.864 155 R HN 0.240 nan 8.270 nan 0.000 0.440 156 Q N 0.513 120.317 119.800 0.007 0.000 2.819 156 Q HA 0.328 4.665 4.340 -0.005 0.000 0.392 156 Q C 0.401 176.401 176.000 0.000 0.000 1.088 156 Q CA -0.168 55.638 55.803 0.006 0.000 1.062 156 Q CB 1.343 30.088 28.738 0.011 0.000 1.369 156 Q HN 0.364 nan 8.270 nan 0.000 0.434 157 A N 0.539 123.358 122.820 -0.001 0.000 1.969 157 A HA -0.120 4.197 4.320 -0.005 0.000 0.218 157 A C 1.742 179.321 177.584 -0.008 0.000 1.169 157 A CA 1.168 53.202 52.037 -0.005 0.000 0.635 157 A CB -0.244 18.754 19.000 -0.004 0.000 0.810 157 A HN 0.592 nan 8.150 nan 0.000 0.445 158 L N -2.778 118.441 121.223 -0.007 0.000 2.354 158 L HA 0.094 4.431 4.340 -0.005 0.000 0.212 158 L C 1.677 178.540 176.870 -0.011 0.000 1.091 158 L CA 1.103 55.937 54.840 -0.010 0.000 0.828 158 L CB -0.482 41.572 42.059 -0.008 0.000 0.973 158 L HN 0.082 nan 8.230 nan 0.000 0.461 159 N N 1.209 119.904 118.700 -0.008 0.000 2.069 159 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 159 N C 1.985 177.485 175.510 -0.017 0.000 1.031 159 N CA 1.919 54.963 53.050 -0.009 0.000 0.852 159 N CB -0.682 37.805 38.487 -0.000 0.000 1.018 159 N HN 0.251 nan 8.380 nan 0.000 0.423 160 V N 1.736 121.640 119.914 -0.017 0.000 2.252 160 V HA -0.282 3.835 4.120 -0.005 0.000 0.249 160 V C 2.433 178.510 176.094 -0.028 0.000 1.056 160 V CA 2.076 64.361 62.300 -0.025 0.000 1.022 160 V CB -1.120 30.689 31.823 -0.023 0.000 0.641 160 V HN 0.345 nan 8.190 nan 0.000 0.445 161 A N -0.423 122.384 122.820 -0.022 0.000 1.933 161 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 161 A C 2.369 179.937 177.584 -0.025 0.000 1.175 161 A CA 1.802 53.825 52.037 -0.023 0.000 0.628 161 A CB -0.483 18.506 19.000 -0.018 0.000 0.814 161 A HN 0.539 nan 8.150 nan 0.000 0.444 162 R N -1.072 119.413 120.500 -0.025 0.000 2.073 162 R HA -0.100 4.237 4.340 -0.005 0.000 0.234 162 R C 2.300 178.581 176.300 -0.032 0.000 1.134 162 R CA 1.795 57.879 56.100 -0.026 0.000 0.952 162 R CB -0.452 29.834 30.300 -0.024 0.000 0.850 162 R HN 0.544 nan 8.270 nan 0.000 0.433 163 M N 0.027 119.605 119.600 -0.037 0.000 2.082 163 M HA -0.243 4.234 4.480 -0.005 0.000 0.258 163 M C 2.326 178.596 176.300 -0.050 0.000 1.069 163 M CA 1.898 57.169 55.300 -0.049 0.000 1.102 163 M CB -0.299 32.266 32.600 -0.058 0.000 1.336 163 M HN 0.107 nan 8.290 nan 0.000 0.404 164 R N 0.059 120.532 120.500 -0.045 0.000 2.073 164 R HA -0.021 4.316 4.340 -0.005 0.000 0.229 164 R C 2.174 178.453 176.300 -0.036 0.000 1.120 164 R CA 1.073 57.147 56.100 -0.043 0.000 0.967 164 R CB -0.541 29.736 30.300 -0.039 0.000 0.862 164 R HN 0.352 nan 8.270 nan 0.000 0.436 165 L N 0.900 122.105 121.223 -0.031 0.000 2.043 165 L HA -0.222 4.114 4.340 -0.005 0.000 0.212 165 L C 2.135 178.989 176.870 -0.026 0.000 1.075 165 L CA 1.310 56.134 54.840 -0.026 0.000 0.752 165 L CB -0.424 41.621 42.059 -0.024 0.000 0.891 165 L HN 0.205 nan 8.230 nan 0.000 0.432 166 L N -0.436 120.769 121.223 -0.030 0.000 2.549 166 L HA -0.050 4.287 4.340 -0.005 0.000 0.229 166 L C 1.606 178.454 176.870 -0.036 0.000 1.158 166 L CA 0.749 55.571 54.840 -0.031 0.000 0.842 166 L CB -0.734 41.305 42.059 -0.034 0.000 0.952 166 L HN 0.533 nan 8.230 nan 0.000 0.452 167 G N -0.636 108.141 108.800 -0.038 0.000 2.159 167 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.256 167 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.256 167 G C 0.327 175.196 174.900 -0.051 0.000 0.977 167 G CA 0.010 45.086 45.100 -0.040 0.000 0.652 167 G HN 0.553 nan 8.290 nan 0.000 0.531 168 A N -0.187 122.596 122.820 -0.060 0.000 2.302 168 A HA 0.710 5.027 4.320 -0.005 0.000 0.285 168 A C 0.391 177.925 177.584 -0.083 0.000 1.105 168 A CA 0.417 52.408 52.037 -0.077 0.000 0.816 168 A CB 0.655 19.600 19.000 -0.090 0.000 1.067 168 A HN 0.780 nan 8.150 nan 0.000 0.489 169 E N 1.151 121.291 120.200 -0.099 0.000 2.259 169 E HA 0.462 4.809 4.350 -0.005 0.000 0.281 169 E C -1.410 175.095 176.600 -0.159 0.000 1.027 169 E CA -0.441 55.890 56.400 -0.115 0.000 0.838 169 E CB 0.941 30.572 29.700 -0.116 0.000 1.066 169 E HN 0.308 nan 8.360 nan 0.000 0.401 170 V N 5.645 125.474 119.914 -0.143 0.000 2.334 170 V HA 0.184 4.301 4.120 -0.005 0.000 0.281 170 V C -0.340 175.651 176.094 -0.172 0.000 1.016 170 V CA -0.811 61.395 62.300 -0.156 0.000 0.832 170 V CB 1.397 33.160 31.823 -0.099 0.000 0.999 170 V HN 0.533 nan 8.190 nan 0.000 0.439 171 V N 4.755 124.508 119.914 -0.267 0.000 2.348 171 V HA 0.496 4.613 4.120 -0.005 0.000 0.270 171 V C 0.791 176.826 176.094 -0.098 0.000 1.037 171 V CA -0.482 61.675 62.300 -0.238 0.000 0.872 171 V CB 1.343 32.867 31.823 -0.497 0.000 1.002 171 V HN 0.925 nan 8.190 nan 0.000 0.464 172 A N 5.809 128.604 122.820 -0.043 0.000 2.539 172 A HA 0.496 4.813 4.320 -0.005 0.000 0.306 172 A C 0.067 177.670 177.584 0.032 0.000 1.392 172 A CA -0.223 51.814 52.037 0.001 0.000 1.060 172 A CB -0.106 18.891 19.000 -0.005 0.000 1.134 172 A HN 0.647 nan 8.150 nan 0.000 0.542 173 V N 3.366 123.321 119.914 0.068 0.000 2.529 173 V HA -0.006 4.111 4.120 -0.005 0.000 0.292 173 V C 1.153 177.284 176.094 0.061 0.000 1.028 173 V CA 0.642 63.001 62.300 0.098 0.000 1.074 173 V CB 1.017 32.923 31.823 0.139 0.000 0.958 173 V HN 1.023 nan 8.190 nan 0.000 0.481 174 Q N 2.048 121.882 119.800 0.056 0.000 2.356 174 Q HA 0.135 4.472 4.340 -0.005 0.000 0.205 174 Q C 1.000 177.022 176.000 0.036 0.000 0.901 174 Q CA 0.272 56.098 55.803 0.039 0.000 0.938 174 Q CB 0.491 29.248 28.738 0.032 0.000 1.081 174 Q HN 0.856 nan 8.270 nan 0.000 0.517 175 T N -0.499 114.080 114.554 0.041 0.000 2.868 175 T HA 0.449 4.796 4.350 -0.005 0.000 0.292 175 T C 0.831 175.548 174.700 0.027 0.000 1.028 175 T CA 0.573 62.693 62.100 0.034 0.000 1.059 175 T CB 0.358 69.250 68.868 0.041 0.000 0.991 175 T HN 0.586 nan 8.240 nan 0.000 0.531 176 G N 2.369 111.182 108.800 0.023 0.000 2.611 176 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.301 176 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.301 176 G C 0.612 175.524 174.900 0.019 0.000 1.233 176 G CA 0.339 45.451 45.100 0.019 0.000 0.993 176 G HN 0.830 nan 8.290 nan 0.000 0.553 177 S N 1.392 117.103 115.700 0.018 0.000 2.537 177 S HA 0.425 4.892 4.470 -0.005 0.000 0.246 177 S C 0.515 175.127 174.600 0.019 0.000 1.036 177 S CA 0.665 58.876 58.200 0.017 0.000 1.041 177 S CB 0.088 63.297 63.200 0.015 0.000 0.799 177 S HN 0.775 nan 8.310 nan 0.000 0.456 178 K N 0.674 121.088 120.400 0.023 0.000 3.096 178 K HA -0.141 4.176 4.320 -0.005 0.000 0.266 178 K C -0.171 176.444 176.600 0.025 0.000 1.043 178 K CA 0.508 56.811 56.287 0.026 0.000 0.758 178 K CB -2.205 30.310 32.500 0.024 0.000 1.260 178 K HN 0.322 nan 8.250 nan 0.000 0.481 179 T N 0.417 114.985 114.554 0.023 0.000 2.927 179 T HA 0.304 4.651 4.350 -0.005 0.000 0.281 179 T C 1.339 176.052 174.700 0.021 0.000 0.998 179 T CA -0.616 61.497 62.100 0.021 0.000 1.019 179 T CB 1.438 70.316 68.868 0.017 0.000 1.061 179 T HN 0.246 nan 8.240 nan 0.000 0.518 180 L N 2.352 123.588 121.223 0.021 0.000 2.051 180 L HA -0.101 4.236 4.340 -0.005 0.000 0.214 180 L C 2.394 179.260 176.870 -0.006 0.000 1.076 180 L CA 1.954 56.805 54.840 0.018 0.000 0.758 180 L CB -0.475 41.599 42.059 0.025 0.000 0.890 180 L HN 0.504 nan 8.230 nan 0.000 0.433 181 K N -0.537 119.860 120.400 -0.004 0.000 2.063 181 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 181 K C 1.784 178.359 176.600 -0.042 0.000 1.048 181 K CA 1.797 58.073 56.287 -0.019 0.000 0.928 181 K CB -0.331 32.172 32.500 0.007 0.000 0.713 181 K HN 0.516 nan 8.250 nan 0.000 0.442 182 D N 0.078 120.466 120.400 -0.018 0.000 2.162 182 D HA -0.063 4.574 4.640 -0.005 0.000 0.203 182 D C 1.796 178.075 176.300 -0.034 0.000 0.967 182 D CA 0.832 54.822 54.000 -0.017 0.000 0.840 182 D CB -0.009 40.797 40.800 0.010 0.000 0.972 182 D HN 0.133 nan 8.370 nan 0.000 0.482 183 A N 1.281 124.094 122.820 -0.013 0.000 1.883 183 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 183 A C 2.353 179.869 177.584 -0.114 0.000 1.186 183 A CA 1.078 53.123 52.037 0.014 0.000 0.624 183 A CB -0.823 18.221 19.000 0.073 0.000 0.822 183 A HN 0.179 nan 8.150 nan 0.000 0.444 184 I N -0.239 120.216 120.570 -0.193 0.000 2.226 184 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 184 I C 2.441 178.161 176.117 -0.661 0.000 1.100 184 I CA 1.282 62.314 61.300 -0.446 0.000 1.374 184 I CB -0.462 37.234 38.000 -0.508 0.000 1.057 184 I HN 0.420 nan 8.210 nan 0.000 0.413 185 N N 0.451 118.920 118.700 -0.385 0.000 2.142 185 N HA -0.173 4.564 4.740 -0.005 0.000 0.186 185 N C 1.754 177.170 175.510 -0.157 0.000 1.023 185 N CA 1.104 54.022 53.050 -0.221 0.000 0.852 185 N CB 0.059 38.508 38.487 -0.063 0.000 0.998 185 N HN 0.316 nan 8.380 nan 0.000 0.424 186 E N 0.933 120.995 120.200 -0.231 0.000 2.110 186 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 186 E C 1.788 177.991 176.600 -0.661 0.000 0.988 186 E CA 0.581 56.774 56.400 -0.345 0.000 0.804 186 E CB -0.208 29.296 29.700 -0.327 0.000 0.745 186 E HN 0.352 nan 8.360 nan 0.000 0.458 187 A N 0.486 122.864 122.820 -0.735 0.000 1.929 187 A HA -0.090 4.227 4.320 -0.005 0.000 0.216 187 A C 1.906 179.545 177.584 0.091 0.000 1.176 187 A CA 0.667 52.374 52.037 -0.550 0.000 0.628 187 A CB -0.500 18.394 19.000 -0.177 0.000 0.816 187 A HN 0.097 nan 8.150 nan 0.000 0.444 188 F N 0.381 120.333 119.950 0.003 0.000 2.186 188 F HA -0.046 4.478 4.527 -0.005 0.000 0.299 188 F C 2.455 178.301 175.800 0.078 0.000 1.090 188 F CA 0.946 59.003 58.000 0.094 0.000 1.307 188 F CB -0.736 38.282 39.000 0.030 0.000 1.019 188 F HN 0.186 nan 8.300 nan 0.000 0.489 189 R N -0.124 120.486 120.500 0.184 0.000 2.092 189 R HA -0.152 4.185 4.340 -0.005 0.000 0.231 189 R C 2.027 178.395 176.300 0.115 0.000 1.119 189 R CA 1.452 57.614 56.100 0.105 0.000 0.970 189 R CB -0.530 29.796 30.300 0.044 0.000 0.864 189 R HN 0.197 nan 8.270 nan 0.000 0.440 190 D N 0.147 120.609 120.400 0.104 0.000 2.123 190 D HA -0.195 4.442 4.640 -0.005 0.000 0.200 190 D C 1.635 178.101 176.300 0.277 0.000 0.976 190 D CA 0.807 54.906 54.000 0.166 0.000 0.831 190 D CB -0.134 40.764 40.800 0.163 0.000 0.974 190 D HN 0.161 nan 8.370 nan 0.000 0.469 191 W N 1.545 122.918 121.300 0.121 0.000 2.335 191 W HA -0.184 4.474 4.660 -0.004 0.000 0.311 191 W C 2.251 178.816 176.519 0.077 0.000 1.213 191 W CA 1.321 58.749 57.345 0.138 0.000 1.274 191 W CB -0.857 28.718 29.460 0.192 0.000 1.148 191 W HN -0.116 nan 8.180 nan 0.000 0.498 192 V N 1.222 121.206 119.914 0.117 0.000 2.407 192 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 192 V C 2.477 178.573 176.094 0.004 0.000 1.055 192 V CA 2.309 64.567 62.300 -0.069 0.000 1.049 192 V CB -1.656 30.120 31.823 -0.079 0.000 0.662 192 V HN 0.251 nan 8.190 nan 0.000 0.455 193 A N -0.391 122.470 122.820 0.069 0.000 2.067 193 A HA -0.043 4.274 4.320 -0.005 0.000 0.217 193 A C 1.659 179.292 177.584 0.082 0.000 1.156 193 A CA 1.155 53.230 52.037 0.063 0.000 0.683 193 A CB -0.229 18.814 19.000 0.071 0.000 0.808 193 A HN 0.591 nan 8.150 nan 0.000 0.455 194 N N -0.728 118.052 118.700 0.133 0.000 2.238 194 N HA 0.251 4.988 4.740 -0.005 0.000 0.235 194 N C 1.238 176.852 175.510 0.174 0.000 1.209 194 N CA 0.698 53.834 53.050 0.143 0.000 0.879 194 N CB 0.604 39.190 38.487 0.164 0.000 1.136 194 N HN 0.357 nan 8.380 nan 0.000 0.517 195 A N 0.944 123.854 122.820 0.150 0.000 1.986 195 A HA -0.235 4.082 4.320 -0.005 0.000 0.220 195 A C 1.949 179.621 177.584 0.147 0.000 1.171 195 A CA 1.879 54.015 52.037 0.163 0.000 0.640 195 A CB -0.454 18.541 19.000 -0.007 0.000 0.811 195 A HN 0.274 nan 8.150 nan 0.000 0.451 196 D N 0.307 120.766 120.400 0.099 0.000 2.149 196 D HA -0.183 4.454 4.640 -0.005 0.000 0.198 196 D C 1.578 177.941 176.300 0.104 0.000 0.990 196 D CA 1.764 55.814 54.000 0.084 0.000 0.839 196 D CB -0.131 40.704 40.800 0.058 0.000 0.948 196 D HN 0.773 nan 8.370 nan 0.000 0.460 197 N N -2.334 116.439 118.700 0.121 0.000 2.166 197 N HA 0.007 4.744 4.740 -0.005 0.000 0.213 197 N C -0.500 175.096 175.510 0.145 0.000 1.222 197 N CA -0.109 53.008 53.050 0.113 0.000 0.900 197 N CB 0.861 39.398 38.487 0.085 0.000 1.055 197 N HN -0.099 nan 8.380 nan 0.000 0.515 198 T N 0.924 115.597 114.554 0.198 0.000 2.797 198 T HA 0.285 4.632 4.350 -0.005 0.000 0.279 198 T C -1.716 173.167 174.700 0.306 0.000 0.991 198 T CA -0.389 61.845 62.100 0.224 0.000 0.979 198 T CB 1.733 70.746 68.868 0.243 0.000 0.943 198 T HN 0.162 nan 8.240 nan 0.000 0.444 199 Y N 2.674 123.003 120.300 0.048 0.000 2.409 199 Y HA 0.562 5.108 4.550 -0.005 0.000 0.339 199 Y C -1.144 174.526 175.900 -0.383 0.000 1.033 199 Y CA -1.343 56.727 58.100 -0.050 0.000 1.094 199 Y CB 1.074 39.522 38.460 -0.020 0.000 1.210 199 Y HN 0.671 nan 8.280 nan 0.000 0.456 200 Y N 6.137 125.763 120.300 -1.124 0.000 2.341 200 Y HA 0.364 4.911 4.550 -0.004 0.000 0.340 200 Y C -0.617 174.785 175.900 -0.830 0.000 0.997 200 Y CA -0.936 56.441 58.100 -1.205 0.000 1.149 200 Y CB 0.663 37.687 38.460 -2.393 0.000 1.171 200 Y HN 0.797 nan 8.280 nan 0.000 0.494 201 C N 8.883 127.745 119.300 -0.730 0.000 2.281 201 C HA 0.435 4.892 4.460 -0.005 0.000 0.336 201 C C -0.453 174.368 174.990 -0.281 0.000 1.217 201 C CA -0.961 57.901 59.018 -0.260 0.000 1.730 201 C CB -2.317 25.322 27.740 -0.170 0.000 2.338 201 C HN 0.713 nan 8.230 nan 0.000 0.521 202 F N 3.635 123.807 119.950 0.370 0.000 2.410 202 F HA 0.548 5.072 4.527 -0.005 0.000 0.334 202 F C 1.453 177.276 175.800 0.038 0.000 1.134 202 F CA 0.920 59.053 58.000 0.222 0.000 1.227 202 F CB 0.870 39.953 39.000 0.137 0.000 1.194 202 F HN 0.808 nan 8.300 nan 0.000 0.571 203 G N 0.505 109.241 108.800 -0.107 0.000 2.731 203 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.219 203 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.219 203 G C 0.019 174.792 174.900 -0.213 0.000 0.989 203 G CA -0.531 44.519 45.100 -0.084 0.000 0.871 203 G HN 0.717 nan 8.290 nan 0.000 0.591 204 T N 0.736 115.070 114.554 -0.367 0.000 2.802 204 T HA 0.498 4.845 4.350 -0.005 0.000 0.305 204 T C 1.908 176.661 174.700 0.087 0.000 1.053 204 T CA 0.829 62.862 62.100 -0.112 0.000 1.058 204 T CB 1.136 69.951 68.868 -0.087 0.000 0.988 204 T HN 0.830 nan 8.240 nan 0.000 0.539 205 A N 1.568 124.451 122.820 0.106 0.000 1.897 205 A HA 0.220 4.537 4.320 -0.005 0.000 0.215 205 A C 2.310 179.988 177.584 0.156 0.000 1.181 205 A CA 1.355 53.480 52.037 0.146 0.000 0.620 205 A CB -0.880 18.177 19.000 0.095 0.000 0.821 205 A HN 0.859 nan 8.150 nan 0.000 0.443 206 A N -0.463 122.421 122.820 0.106 0.000 2.239 206 A HA 0.425 4.742 4.320 -0.005 0.000 0.209 206 A C 1.279 178.916 177.584 0.088 0.000 1.171 206 A CA 0.903 52.999 52.037 0.099 0.000 0.768 206 A CB -0.815 18.227 19.000 0.071 0.000 0.790 206 A HN 0.679 nan 8.150 nan 0.000 0.478 207 G N -0.661 108.182 108.800 0.073 0.000 2.521 207 G HA2 0.560 4.517 3.960 -0.005 0.000 0.323 207 G HA3 0.560 4.517 3.960 -0.005 0.000 0.323 207 G C -3.057 171.794 174.900 -0.082 0.000 1.211 207 G CA -1.614 43.514 45.100 0.047 0.000 0.979 207 G HN 0.102 nan 8.290 nan 0.000 0.490 208 P HA 0.394 nan 4.420 nan 0.000 0.278 208 P C -1.167 175.651 177.300 -0.804 0.000 1.266 208 P CA -0.484 62.421 63.100 -0.325 0.000 0.807 208 P CB 0.766 32.285 31.700 -0.303 0.000 1.094 209 H N -0.883 117.915 119.070 -0.453 0.000 2.429 209 H HA 0.275 4.828 4.556 -0.005 0.000 0.231 209 H C -1.944 173.016 175.328 -0.614 0.000 1.416 209 H CA -1.043 54.735 56.048 -0.449 0.000 1.443 209 H CB -0.104 29.545 29.762 -0.189 0.000 1.591 209 H HN 0.311 nan 8.280 nan 0.000 0.507 210 P HA -0.015 nan 4.420 nan 0.000 0.237 210 P C -0.408 176.226 177.300 -1.110 0.000 1.178 210 P CA 0.777 63.158 63.100 -1.199 0.000 0.766 210 P CB 0.185 30.833 31.700 -1.752 0.000 0.876 211 F N -0.322 119.502 119.950 -0.209 0.000 2.542 211 F HA 0.347 4.871 4.527 -0.005 0.000 0.323 211 F C -1.440 174.284 175.800 -0.125 0.000 1.411 211 F CA -2.079 55.846 58.000 -0.125 0.000 1.124 211 F CB 0.770 39.712 39.000 -0.097 0.000 1.331 211 F HN -0.132 nan 8.300 nan 0.000 0.560 212 P HA -0.127 nan 4.420 nan 0.000 0.219 212 P C 1.469 178.752 177.300 -0.029 0.000 1.146 212 P CA 1.351 64.442 63.100 -0.016 0.000 0.808 212 P CB 0.156 31.842 31.700 -0.023 0.000 0.779 213 T N 0.306 114.862 114.554 0.005 0.000 2.643 213 T HA -0.160 4.187 4.350 -0.005 0.000 0.264 213 T C 1.868 176.516 174.700 -0.087 0.000 1.045 213 T CA 1.428 63.539 62.100 0.018 0.000 1.155 213 T CB -0.833 68.096 68.868 0.101 0.000 0.863 213 T HN 0.065 nan 8.240 nan 0.000 0.420 214 M N 1.089 120.543 119.600 -0.244 0.000 2.151 214 M HA -0.217 4.260 4.480 -0.005 0.000 0.256 214 M C 2.209 177.935 176.300 -0.958 0.000 1.072 214 M CA 1.984 56.810 55.300 -0.790 0.000 1.090 214 M CB -0.545 31.499 32.600 -0.927 0.000 1.294 214 M HN 0.132 nan 8.290 nan 0.000 0.415 215 V N 0.479 120.009 119.914 -0.640 0.000 2.332 215 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 215 V C 2.308 178.276 176.094 -0.209 0.000 1.055 215 V CA 2.275 64.297 62.300 -0.463 0.000 1.038 215 V CB -1.076 30.673 31.823 -0.123 0.000 0.651 215 V HN 0.512 nan 8.190 nan 0.000 0.450 216 R N -0.023 120.407 120.500 -0.116 0.000 2.091 216 R HA -0.179 4.158 4.340 -0.005 0.000 0.238 216 R C 2.101 178.410 176.300 0.016 0.000 1.136 216 R CA 1.812 57.903 56.100 -0.014 0.000 0.959 216 R CB -0.492 29.815 30.300 0.011 0.000 0.856 216 R HN 0.489 nan 8.270 nan 0.000 0.437 217 D N 0.021 120.414 120.400 -0.013 0.000 2.144 217 D HA -0.119 4.518 4.640 -0.005 0.000 0.200 217 D C 1.604 178.047 176.300 0.239 0.000 0.978 217 D CA 0.912 54.969 54.000 0.095 0.000 0.833 217 D CB -0.136 40.783 40.800 0.200 0.000 0.961 217 D HN 0.050 nan 8.370 nan 0.000 0.470 218 F N 1.135 121.145 119.950 0.101 0.000 2.250 218 F HA -0.118 4.406 4.527 -0.005 0.000 0.301 218 F C 2.305 178.140 175.800 0.059 0.000 1.077 218 F CA 0.735 58.789 58.000 0.090 0.000 1.348 218 F CB -0.794 38.236 39.000 0.050 0.000 1.040 218 F HN 0.020 nan 8.300 nan 0.000 0.509 219 Q N 0.109 120.051 119.800 0.236 0.000 2.364 219 Q HA -0.097 4.240 4.340 -0.005 0.000 0.207 219 Q C 2.144 178.225 176.000 0.135 0.000 0.970 219 Q CA 0.600 56.501 55.803 0.162 0.000 0.888 219 Q CB -0.539 28.280 28.738 0.135 0.000 0.951 219 Q HN 0.422 nan 8.270 nan 0.000 0.469 220 R N -0.014 120.568 120.500 0.136 0.000 2.249 220 R HA -0.080 4.257 4.340 -0.005 0.000 0.230 220 R C 1.952 178.322 176.300 0.115 0.000 1.121 220 R CA 0.607 56.781 56.100 0.123 0.000 0.997 220 R CB -0.346 29.993 30.300 0.065 0.000 0.867 220 R HN 0.196 nan 8.270 nan 0.000 0.465 221 I N 0.554 121.185 120.570 0.102 0.000 2.493 221 I HA -0.244 3.923 4.170 -0.005 0.000 0.254 221 I C 1.929 178.080 176.117 0.056 0.000 1.160 221 I CA 1.095 62.430 61.300 0.058 0.000 1.445 221 I CB 0.004 38.022 38.000 0.030 0.000 1.086 221 I HN 0.108 nan 8.210 nan 0.000 0.433 222 I N 0.186 120.803 120.570 0.078 0.000 2.118 222 I HA -0.309 3.858 4.170 -0.005 0.000 0.241 222 I C 2.504 178.683 176.117 0.103 0.000 1.070 222 I CA 1.921 63.271 61.300 0.083 0.000 1.327 222 I CB -0.996 37.052 38.000 0.079 0.000 1.034 222 I HN 0.307 nan 8.210 nan 0.000 0.405 223 G N -0.065 108.809 108.800 0.123 0.000 2.464 223 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.217 223 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.217 223 G C 1.701 176.571 174.900 -0.049 0.000 1.138 223 G CA 0.166 45.372 45.100 0.176 0.000 0.793 223 G HN 0.211 nan 8.290 nan 0.000 0.539 224 M N 0.403 119.978 119.600 -0.042 0.000 2.086 224 M HA -0.018 4.459 4.480 -0.005 0.000 0.261 224 M C 2.430 178.689 176.300 -0.067 0.000 1.067 224 M CA 1.491 56.733 55.300 -0.096 0.000 1.116 224 M CB -0.426 32.152 32.600 -0.037 0.000 1.348 224 M HN 0.246 nan 8.290 nan 0.000 0.407 225 E N 0.879 121.073 120.200 -0.010 0.000 2.035 225 E HA -0.238 4.109 4.350 -0.005 0.000 0.204 225 E C 2.111 178.732 176.600 0.035 0.000 1.025 225 E CA 1.666 58.074 56.400 0.013 0.000 0.835 225 E CB -0.390 29.331 29.700 0.034 0.000 0.764 225 E HN 0.548 nan 8.360 nan 0.000 0.457 226 A N 1.203 124.077 122.820 0.090 0.000 1.972 226 A HA -0.209 4.108 4.320 -0.005 0.000 0.219 226 A C 2.097 179.794 177.584 0.188 0.000 1.169 226 A CA 1.491 53.626 52.037 0.162 0.000 0.635 226 A CB -0.488 18.677 19.000 0.274 0.000 0.810 226 A HN 0.093 nan 8.150 nan 0.000 0.446 227 R N -0.504 120.030 120.500 0.057 0.000 2.096 227 R HA -0.089 4.247 4.340 -0.005 0.000 0.235 227 R C 1.847 178.127 176.300 -0.034 0.000 1.127 227 R CA 1.651 57.693 56.100 -0.096 0.000 0.968 227 R CB -0.256 29.705 30.300 -0.566 0.000 0.861 227 R HN 0.374 nan 8.270 nan 0.000 0.440 228 V N 0.485 120.374 119.914 -0.041 0.000 2.407 228 V HA -0.186 3.931 4.120 -0.005 0.000 0.245 228 V C 2.118 178.208 176.094 -0.005 0.000 1.041 228 V CA 1.614 63.899 62.300 -0.025 0.000 1.040 228 V CB -0.365 31.443 31.823 -0.025 0.000 0.671 228 V HN 0.383 nan 8.190 nan 0.000 0.455 229 Q N -0.879 118.928 119.800 0.011 0.000 2.172 229 Q HA -0.088 4.249 4.340 -0.005 0.000 0.200 229 Q C 2.146 178.128 176.000 -0.031 0.000 0.964 229 Q CA 1.319 57.130 55.803 0.013 0.000 0.855 229 Q CB -0.112 28.651 28.738 0.043 0.000 0.918 229 Q HN 0.579 nan 8.270 nan 0.000 0.444 230 I N 0.722 121.261 120.570 -0.053 0.000 2.617 230 I HA -0.203 3.964 4.170 -0.005 0.000 0.256 230 I C 1.660 177.682 176.117 -0.159 0.000 1.167 230 I CA 1.338 62.517 61.300 -0.202 0.000 1.469 230 I CB 0.108 37.978 38.000 -0.217 0.000 1.098 230 I HN 0.118 nan 8.210 nan 0.000 0.436 231 Q N -0.292 119.471 119.800 -0.062 0.000 2.245 231 Q HA 0.015 4.352 4.340 -0.005 0.000 0.201 231 Q C 2.120 178.102 176.000 -0.030 0.000 0.955 231 Q CA 1.126 56.905 55.803 -0.040 0.000 0.870 231 Q CB -0.333 28.396 28.738 -0.016 0.000 0.945 231 Q HN 0.615 nan 8.270 nan 0.000 0.461 232 G N 0.714 109.500 108.800 -0.022 0.000 2.411 232 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.213 232 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.213 232 G C 1.284 176.189 174.900 0.009 0.000 1.166 232 G CA 0.162 45.261 45.100 -0.001 0.000 0.802 232 G HN 0.201 nan 8.290 nan 0.000 0.533 233 Q N 0.053 119.854 119.800 0.001 0.000 2.123 233 Q HA 0.235 4.572 4.340 -0.005 0.000 0.196 233 Q C 2.682 178.725 176.000 0.073 0.000 0.958 233 Q CA 1.086 56.929 55.803 0.065 0.000 0.841 233 Q CB -0.032 28.800 28.738 0.157 0.000 0.915 233 Q HN 0.429 nan 8.270 nan 0.000 0.455 234 A N -0.104 122.677 122.820 -0.065 0.000 2.218 234 A HA 0.333 4.650 4.320 -0.005 0.000 0.209 234 A C 1.524 179.100 177.584 -0.013 0.000 1.168 234 A CA 0.725 52.744 52.037 -0.031 0.000 0.804 234 A CB -0.204 18.662 19.000 -0.224 0.000 0.834 234 A HN 0.454 nan 8.150 nan 0.000 0.482 235 G N -0.311 108.477 108.800 -0.019 0.000 2.162 235 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.260 235 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.260 235 G C 0.197 175.090 174.900 -0.012 0.000 0.976 235 G CA 0.932 46.028 45.100 -0.007 0.000 0.655 235 G HN 1.504 nan 8.290 nan 0.000 0.533 236 R N -2.250 118.233 120.500 -0.028 0.000 2.829 236 R HA 0.590 4.927 4.340 -0.005 0.000 0.283 236 R C -0.521 175.767 176.300 -0.020 0.000 1.013 236 R CA -1.385 54.705 56.100 -0.016 0.000 0.848 236 R CB 0.058 30.353 30.300 -0.009 0.000 1.291 236 R HN 0.148 nan 8.270 nan 0.000 0.496 237 L N 1.609 122.839 121.223 0.013 0.000 2.483 237 L HA 0.312 4.649 4.340 -0.005 0.000 0.275 237 L C -1.615 175.256 176.870 0.001 0.000 1.220 237 L CA -1.083 53.789 54.840 0.053 0.000 0.833 237 L CB -0.543 41.575 42.059 0.097 0.000 1.102 237 L HN 0.703 nan 8.230 nan 0.000 0.490 238 P HA 0.195 nan 4.420 nan 0.000 0.284 238 P C -0.133 177.131 177.300 -0.060 0.000 1.292 238 P CA -0.474 62.575 63.100 -0.085 0.000 0.800 238 P CB 1.096 32.694 31.700 -0.169 0.000 1.188 239 D N -1.041 119.332 120.400 -0.044 0.000 2.234 239 D HA 0.135 4.772 4.640 -0.005 0.000 0.205 239 D C 0.702 176.972 176.300 -0.051 0.000 0.962 239 D CA 1.219 55.200 54.000 -0.031 0.000 0.855 239 D CB 0.174 40.971 40.800 -0.005 0.000 0.951 239 D HN 0.474 nan 8.370 nan 0.000 0.500 240 A N -0.260 122.517 122.820 -0.071 0.000 2.610 240 A HA 0.574 4.891 4.320 -0.005 0.000 0.291 240 A C -1.411 176.086 177.584 -0.144 0.000 1.086 240 A CA -0.574 51.410 52.037 -0.088 0.000 0.677 240 A CB 1.767 20.754 19.000 -0.021 0.000 1.278 240 A HN -0.102 nan 8.150 nan 0.000 0.414 241 V N 0.274 120.098 119.914 -0.150 0.000 2.709 241 V HA 0.733 4.850 4.120 -0.005 0.000 0.308 241 V C -0.795 175.393 176.094 0.157 0.000 1.062 241 V CA -0.510 61.712 62.300 -0.129 0.000 0.901 241 V CB 1.759 33.317 31.823 -0.442 0.000 1.003 241 V HN 0.860 nan 8.190 nan 0.000 0.425 242 V N 2.688 122.712 119.914 0.183 0.000 2.888 242 V HA 0.986 5.103 4.120 -0.005 0.000 0.309 242 V C -0.296 175.914 176.094 0.192 0.000 1.114 242 V CA -0.128 62.350 62.300 0.297 0.000 0.940 242 V CB 2.082 34.097 31.823 0.320 0.000 1.021 242 V HN 1.183 nan 8.190 nan 0.000 0.426 243 A N 2.420 125.388 122.820 0.246 0.000 2.612 243 A HA 0.709 5.026 4.320 -0.005 0.000 0.293 243 A C -0.976 176.740 177.584 0.220 0.000 1.075 243 A CA -0.391 51.695 52.037 0.082 0.000 0.680 243 A CB 1.553 20.361 19.000 -0.320 0.000 1.279 243 A HN 1.245 nan 8.150 nan 0.000 0.411 244 C N 1.698 121.097 119.300 0.166 0.000 2.347 244 C HA 0.557 5.014 4.460 -0.005 0.000 0.353 244 C C 1.434 176.503 174.990 0.131 0.000 1.273 244 C CA -0.045 59.087 59.018 0.190 0.000 1.861 244 C CB -0.301 27.527 27.740 0.147 0.000 2.420 244 C HN 0.714 nan 8.230 nan 0.000 0.542 245 V N 5.821 125.832 119.914 0.161 0.000 2.788 245 V HA 0.073 4.190 4.120 -0.005 0.000 0.251 245 V C 2.440 178.594 176.094 0.099 0.000 1.068 245 V CA 2.111 64.512 62.300 0.169 0.000 1.090 245 V CB -0.671 31.322 31.823 0.282 0.000 0.710 245 V HN 1.126 nan 8.190 nan 0.000 0.467 246 G N 0.341 109.171 108.800 0.049 0.000 2.527 246 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.219 246 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.219 246 G C 1.318 176.228 174.900 0.018 0.000 1.117 246 G CA 0.741 45.849 45.100 0.013 0.000 0.759 246 G HN 0.612 nan 8.290 nan 0.000 0.556 247 G N 0.055 108.873 108.800 0.030 0.000 3.210 247 G HA2 0.422 4.379 3.960 -0.005 0.000 0.220 247 G HA3 0.422 4.379 3.960 -0.005 0.000 0.220 247 G C 1.217 176.136 174.900 0.031 0.000 1.200 247 G CA 0.507 45.622 45.100 0.025 0.000 0.834 247 G HN 0.857 nan 8.290 nan 0.000 0.524 248 G N 0.743 109.567 108.800 0.041 0.000 2.578 248 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.313 248 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.313 248 G C 1.769 176.705 174.900 0.060 0.000 1.324 248 G CA 1.541 46.671 45.100 0.050 0.000 0.955 248 G HN 1.198 nan 8.290 nan 0.000 0.541 249 S N 0.022 115.760 115.700 0.064 0.000 2.423 249 S HA -0.115 4.352 4.470 -0.005 0.000 0.231 249 S C 1.839 176.483 174.600 0.074 0.000 1.014 249 S CA 1.792 60.036 58.200 0.074 0.000 0.965 249 S CB -0.215 63.029 63.200 0.074 0.000 0.785 249 S HN 0.634 nan 8.310 nan 0.000 0.495 250 N N 2.293 121.038 118.700 0.074 0.000 2.396 250 N HA 0.214 4.951 4.740 -0.005 0.000 0.180 250 N C 1.702 177.233 175.510 0.034 0.000 1.028 250 N CA 1.142 54.241 53.050 0.082 0.000 0.893 250 N CB -0.626 37.908 38.487 0.079 0.000 0.967 250 N HN 0.606 nan 8.380 nan 0.000 0.440 251 A N 0.943 123.770 122.820 0.011 0.000 1.844 251 A HA 0.141 4.458 4.320 -0.005 0.000 0.212 251 A C 2.117 179.616 177.584 -0.141 0.000 1.221 251 A CA 0.465 52.480 52.037 -0.037 0.000 0.607 251 A CB -0.608 18.392 19.000 0.000 0.000 0.878 251 A HN 0.154 nan 8.150 nan 0.000 0.451 252 I N 0.307 120.830 120.570 -0.079 0.000 2.830 252 I HA -0.121 4.046 4.170 -0.005 0.000 0.263 252 I C 2.218 178.280 176.117 -0.091 0.000 1.230 252 I CA 0.752 61.988 61.300 -0.107 0.000 1.480 252 I CB -0.168 37.918 38.000 0.143 0.000 1.095 252 I HN 0.429 nan 8.210 nan 0.000 0.455 253 G N 0.621 109.409 108.800 -0.021 0.000 2.559 253 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.216 253 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.216 253 G C 1.616 176.552 174.900 0.060 0.000 1.126 253 G CA 0.070 45.207 45.100 0.062 0.000 0.778 253 G HN 0.432 nan 8.290 nan 0.000 0.543 254 I N -0.648 119.877 120.570 -0.075 0.000 2.614 254 I HA -0.045 4.122 4.170 -0.005 0.000 0.258 254 I C 1.882 178.148 176.117 0.248 0.000 1.189 254 I CA 0.723 62.036 61.300 0.023 0.000 1.462 254 I CB 0.043 37.980 38.000 -0.104 0.000 1.092 254 I HN 0.109 nan 8.210 nan 0.000 0.442 255 F N -0.330 119.776 119.950 0.260 0.000 2.234 255 F HA -0.138 4.386 4.527 -0.005 0.000 0.296 255 F C 2.530 178.517 175.800 0.312 0.000 1.089 255 F CA 1.242 59.407 58.000 0.275 0.000 1.343 255 F CB -1.421 37.668 39.000 0.147 0.000 1.040 255 F HN 0.203 nan 8.300 nan 0.000 0.498 256 H N 0.411 119.695 119.070 0.357 0.000 2.321 256 H HA -0.208 4.345 4.556 -0.005 0.000 0.295 256 H C 2.082 177.490 175.328 0.134 0.000 1.102 256 H CA 1.789 57.966 56.048 0.215 0.000 1.266 256 H CB -0.080 29.777 29.762 0.158 0.000 1.363 256 H HN 0.209 nan 8.280 nan 0.000 0.492 257 A N -0.077 122.760 122.820 0.029 0.000 2.121 257 A HA -0.080 4.237 4.320 -0.005 0.000 0.218 257 A C 1.679 179.047 177.584 -0.360 0.000 1.154 257 A CA 0.873 52.761 52.037 -0.248 0.000 0.679 257 A CB -0.748 18.005 19.000 -0.411 0.000 0.795 257 A HN 0.388 nan 8.150 nan 0.000 0.458 258 F N -0.936 119.018 119.950 0.006 0.000 2.695 258 F HA 0.287 4.811 4.527 -0.005 0.000 0.303 258 F C 1.526 177.304 175.800 -0.036 0.000 1.091 258 F CA -0.227 57.772 58.000 -0.002 0.000 1.300 258 F CB -0.118 38.907 39.000 0.041 0.000 1.071 258 F HN 0.062 nan 8.300 nan 0.000 0.578 259 L N 0.033 121.301 121.223 0.074 0.000 2.042 259 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 259 L C 1.277 178.141 176.870 -0.010 0.000 1.076 259 L CA 1.391 56.233 54.840 0.003 0.000 0.749 259 L CB -0.278 41.727 42.059 -0.090 0.000 0.893 259 L HN 0.104 nan 8.230 nan 0.000 0.432 260 D N -0.593 119.788 120.400 -0.032 0.000 2.325 260 D HA 0.012 4.649 4.640 -0.005 0.000 0.225 260 D C -0.142 176.160 176.300 0.003 0.000 1.096 260 D CA 0.396 54.383 54.000 -0.022 0.000 0.844 260 D CB 0.081 40.857 40.800 -0.039 0.000 0.925 260 D HN 0.287 nan 8.370 nan 0.000 0.513 261 D N 2.762 123.186 120.400 0.040 0.000 2.518 261 D HA 0.133 4.770 4.640 -0.005 0.000 0.230 261 D C -2.232 174.095 176.300 0.044 0.000 1.138 261 D CA -1.355 52.681 54.000 0.060 0.000 0.964 261 D CB 1.276 42.158 40.800 0.137 0.000 1.011 261 D HN 0.100 nan 8.370 nan 0.000 0.517 262 P HA 0.141 nan 4.420 nan 0.000 0.271 262 P C 0.994 178.298 177.300 0.006 0.000 1.226 262 P CA 0.339 63.442 63.100 0.005 0.000 0.765 262 P CB 1.388 33.087 31.700 -0.000 0.000 0.835 263 G N 1.860 110.658 108.800 -0.002 0.000 2.307 263 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.210 263 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.210 263 G C -0.270 174.625 174.900 -0.008 0.000 1.005 263 G CA -0.192 44.906 45.100 -0.003 0.000 0.634 263 G HN 0.536 nan 8.290 nan 0.000 0.496 264 V N 4.091 124.004 119.914 -0.002 0.000 2.385 264 V HA 0.520 4.637 4.120 -0.005 0.000 0.269 264 V C 0.690 176.743 176.094 -0.069 0.000 1.043 264 V CA -0.855 61.424 62.300 -0.034 0.000 0.906 264 V CB 1.239 33.058 31.823 -0.008 0.000 0.995 264 V HN 0.331 nan 8.190 nan 0.000 0.467 265 R N 4.963 125.411 120.500 -0.088 0.000 2.539 265 R HA 0.533 4.870 4.340 -0.005 0.000 0.275 265 R C -0.754 175.449 176.300 -0.161 0.000 1.077 265 R CA -0.358 55.675 56.100 -0.112 0.000 1.097 265 R CB 0.925 31.171 30.300 -0.090 0.000 1.018 265 R HN 0.565 nan 8.270 nan 0.000 0.483 266 L N 2.558 123.628 121.223 -0.254 0.000 2.342 266 L HA 0.430 4.767 4.340 -0.005 0.000 0.276 266 L C -0.678 175.852 176.870 -0.567 0.000 0.997 266 L CA -0.950 53.631 54.840 -0.432 0.000 0.838 266 L CB 1.842 43.554 42.059 -0.579 0.000 1.224 266 L HN 0.168 nan 8.230 nan 0.000 0.416 267 V N 1.499 121.180 119.914 -0.389 0.000 2.444 267 V HA 0.630 4.747 4.120 -0.005 0.000 0.294 267 V C 0.499 176.369 176.094 -0.373 0.000 1.022 267 V CA -0.557 61.456 62.300 -0.479 0.000 0.850 267 V CB 1.623 33.166 31.823 -0.467 0.000 0.992 267 V HN 0.816 nan 8.190 nan 0.000 0.426 268 G N 3.350 111.829 108.800 -0.535 0.000 2.335 268 G HA2 0.656 4.613 3.960 -0.005 0.000 0.316 268 G HA3 0.656 4.613 3.960 -0.005 0.000 0.316 268 G C -1.154 173.576 174.900 -0.283 0.000 1.129 268 G CA -0.285 44.690 45.100 -0.209 0.000 0.899 268 G HN 0.380 nan 8.290 nan 0.000 0.448 269 F N 1.281 121.313 119.950 0.138 0.000 2.420 269 F HA 0.384 4.908 4.527 -0.005 0.000 0.342 269 F C 0.816 176.684 175.800 0.113 0.000 1.113 269 F CA -0.690 57.384 58.000 0.124 0.000 1.059 269 F CB 1.839 40.913 39.000 0.123 0.000 1.128 269 F HN 0.527 nan 8.300 nan 0.000 0.475 270 E N 1.399 121.765 120.200 0.277 0.000 2.277 270 E HA 0.733 5.080 4.350 -0.005 0.000 0.266 270 E C -1.211 175.441 176.600 0.086 0.000 0.901 270 E CA -1.545 54.937 56.400 0.137 0.000 0.782 270 E CB 1.908 31.678 29.700 0.117 0.000 1.228 270 E HN 0.567 nan 8.360 nan 0.000 0.424 271 A N 1.845 124.621 122.820 -0.074 0.000 2.489 271 A HA 0.407 4.724 4.320 -0.005 0.000 0.289 271 A C 0.603 178.217 177.584 0.050 0.000 1.216 271 A CA 0.261 52.249 52.037 -0.081 0.000 0.883 271 A CB -0.690 18.183 19.000 -0.211 0.000 1.110 271 A HN 0.701 nan 8.150 nan 0.000 0.523 335 R N 1.082 121.555 120.500 -0.044 0.000 2.466 335 R HA 0.519 4.856 4.340 -0.005 0.000 0.279 335 R C 0.617 176.807 176.300 -0.183 0.000 0.976 335 R CA 0.266 56.316 56.100 -0.083 0.000 1.081 335 R CB 0.342 30.600 30.300 -0.070 0.000 1.215 335 R HN 0.521 nan 8.270 nan 0.000 0.546 336 V N 0.593 120.354 119.914 -0.256 0.000 2.715 336 V HA 0.225 4.342 4.120 -0.005 0.000 0.299 336 V C -0.809 174.979 176.094 -0.510 0.000 1.054 336 V CA -0.335 61.646 62.300 -0.532 0.000 1.077 336 V CB 1.131 32.433 31.823 -0.868 0.000 0.972 336 V HN 0.189 nan 8.190 nan 0.000 0.484 337 D N 4.392 124.434 120.400 -0.596 0.000 2.217 337 D HA 0.384 5.021 4.640 -0.005 0.000 0.243 337 D C -1.028 174.875 176.300 -0.663 0.000 1.054 337 D CA 0.256 54.005 54.000 -0.419 0.000 0.838 337 D CB 1.458 42.081 40.800 -0.296 0.000 1.162 337 D HN 0.689 nan 8.370 nan 0.000 0.472 338 Y N 1.131 121.336 120.300 -0.159 0.000 2.342 338 Y HA 0.445 4.992 4.550 -0.005 0.000 0.334 338 Y C 0.988 176.812 175.900 -0.127 0.000 1.067 338 Y CA -0.528 57.484 58.100 -0.147 0.000 1.128 338 Y CB 1.458 39.876 38.460 -0.071 0.000 1.200 338 Y HN -0.047 nan 8.280 nan 0.000 0.464 339 R N 3.069 123.544 120.500 -0.041 0.000 2.771 339 R HA 0.493 4.830 4.340 -0.005 0.000 0.274 339 R C -3.046 173.384 176.300 0.217 0.000 0.987 339 R CA -2.113 54.028 56.100 0.069 0.000 0.908 339 R CB 2.305 32.648 30.300 0.072 0.000 1.213 339 R HN 0.360 nan 8.270 nan 0.000 0.468 340 P HA 0.395 nan 4.420 nan 0.000 0.290 340 P C -0.832 176.617 177.300 0.249 0.000 1.275 340 P CA -0.482 62.744 63.100 0.211 0.000 0.841 340 P CB 1.136 32.917 31.700 0.136 0.000 1.042 341 I N 1.834 122.552 120.570 0.247 0.000 2.499 341 I HA 0.236 4.403 4.170 -0.005 0.000 0.288 341 I C 0.772 177.009 176.117 0.201 0.000 1.048 341 I CA -0.458 60.960 61.300 0.198 0.000 1.062 341 I CB 1.733 39.852 38.000 0.199 0.000 1.238 341 I HN 0.383 nan 8.210 nan 0.000 0.426 342 T N 0.629 115.248 114.554 0.107 0.000 2.882 342 T HA 0.216 4.563 4.350 -0.005 0.000 0.287 342 T C 0.912 175.623 174.700 0.019 0.000 1.014 342 T CA -0.389 61.763 62.100 0.086 0.000 1.049 342 T CB 1.229 70.136 68.868 0.065 0.000 1.001 342 T HN 0.461 nan 8.240 nan 0.000 0.525 343 D N 0.828 121.246 120.400 0.030 0.000 2.170 343 D HA -0.185 4.452 4.640 -0.005 0.000 0.193 343 D C 2.215 178.361 176.300 -0.256 0.000 1.004 343 D CA 2.338 56.274 54.000 -0.107 0.000 0.860 343 D CB -0.228 40.581 40.800 0.015 0.000 0.931 343 D HN 0.730 nan 8.370 nan 0.000 0.448 344 S N -0.821 114.858 115.700 -0.034 0.000 2.478 344 S HA 0.018 4.485 4.470 -0.005 0.000 0.222 344 S C 1.688 176.270 174.600 -0.029 0.000 1.008 344 S CA 0.234 58.462 58.200 0.047 0.000 0.928 344 S CB -0.017 63.340 63.200 0.261 0.000 0.781 344 S HN 0.208 nan 8.310 nan 0.000 0.518 345 E N 1.482 121.652 120.200 -0.049 0.000 2.077 345 E HA -0.057 4.290 4.350 -0.005 0.000 0.193 345 E C 2.415 178.918 176.600 -0.162 0.000 0.989 345 E CA 1.155 57.512 56.400 -0.071 0.000 0.800 345 E CB -0.384 29.285 29.700 -0.052 0.000 0.746 345 E HN 0.725 nan 8.360 nan 0.000 0.452 346 A N 1.088 123.724 122.820 -0.306 0.000 1.877 346 A HA -0.196 4.121 4.320 -0.005 0.000 0.216 346 A C 2.113 179.510 177.584 -0.312 0.000 1.186 346 A CA 1.390 53.153 52.037 -0.456 0.000 0.620 346 A CB -0.285 18.124 19.000 -0.984 0.000 0.822 346 A HN 0.120 nan 8.150 nan 0.000 0.443 347 M N 0.041 119.371 119.600 -0.450 0.000 2.229 347 M HA -0.081 4.396 4.480 -0.005 0.000 0.264 347 M C 1.231 177.519 176.300 -0.021 0.000 1.063 347 M CA 1.230 56.236 55.300 -0.490 0.000 1.114 347 M CB -1.554 30.138 32.600 -1.514 0.000 1.387 347 M HN 0.345 nan 8.290 nan 0.000 0.420 348 D N 0.647 121.055 120.400 0.013 0.000 2.178 348 D HA -0.026 4.611 4.640 -0.005 0.000 0.202 348 D C 2.024 178.373 176.300 0.082 0.000 0.974 348 D CA 1.426 55.507 54.000 0.135 0.000 0.841 348 D CB -0.180 40.676 40.800 0.093 0.000 0.953 348 D HN 0.320 nan 8.370 nan 0.000 0.478 349 A N 0.178 123.003 122.820 0.008 0.000 1.898 349 A HA -0.119 4.198 4.320 -0.005 0.000 0.216 349 A C 2.014 179.612 177.584 0.023 0.000 1.181 349 A CA 0.654 52.677 52.037 -0.024 0.000 0.620 349 A CB -0.960 17.992 19.000 -0.081 0.000 0.819 349 A HN 0.190 nan 8.150 nan 0.000 0.442 350 F N 1.194 121.098 119.950 -0.077 0.000 2.063 350 F HA -0.195 4.329 4.527 -0.005 0.000 0.298 350 F C 2.357 178.133 175.800 -0.040 0.000 1.109 350 F CA 1.859 59.833 58.000 -0.043 0.000 1.212 350 F CB -0.739 38.251 39.000 -0.017 0.000 0.973 350 F HN 0.211 nan 8.300 nan 0.000 0.480 351 G N -0.481 108.518 108.800 0.332 0.000 2.394 351 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.215 351 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.215 351 G C 1.568 176.452 174.900 -0.027 0.000 1.165 351 G CA 0.682 45.812 45.100 0.051 0.000 0.784 351 G HN 0.387 nan 8.290 nan 0.000 0.535 352 L N 0.063 121.274 121.223 -0.020 0.000 2.079 352 L HA 0.023 4.360 4.340 -0.005 0.000 0.210 352 L C 2.534 179.327 176.870 -0.127 0.000 1.081 352 L CA 1.320 56.088 54.840 -0.120 0.000 0.752 352 L CB -0.357 41.597 42.059 -0.174 0.000 0.896 352 L HN 0.219 nan 8.230 nan 0.000 0.433 353 L N -1.432 119.721 121.223 -0.117 0.000 2.072 353 L HA -0.173 4.164 4.340 -0.005 0.000 0.205 353 L C 2.542 179.331 176.870 -0.135 0.000 1.079 353 L CA 1.677 56.437 54.840 -0.133 0.000 0.752 353 L CB -0.661 41.297 42.059 -0.170 0.000 0.906 353 L HN 0.341 nan 8.230 nan 0.000 0.436 354 C N -0.381 118.826 119.300 -0.155 0.000 2.401 354 C HA -0.183 4.274 4.460 -0.005 0.000 0.276 354 C C 2.810 177.744 174.990 -0.094 0.000 1.233 354 C CA 1.073 60.014 59.018 -0.127 0.000 1.753 354 C CB -1.274 26.409 27.740 -0.096 0.000 2.029 354 C HN 0.479 nan 8.230 nan 0.000 0.478 355 R N -0.608 119.837 120.500 -0.092 0.000 2.140 355 R HA 0.110 4.447 4.340 -0.005 0.000 0.213 355 R C 2.166 178.431 176.300 -0.059 0.000 1.059 355 R CA 0.815 56.870 56.100 -0.076 0.000 1.000 355 R CB -0.096 30.154 30.300 -0.083 0.000 0.910 355 R HN 0.455 nan 8.270 nan 0.000 0.455 356 M N -0.056 119.504 119.600 -0.066 0.000 2.435 356 M HA 0.025 4.502 4.480 -0.005 0.000 0.265 356 M C 0.845 177.137 176.300 -0.014 0.000 1.104 356 M CA 1.353 56.632 55.300 -0.036 0.000 1.140 356 M CB 0.214 32.784 32.600 -0.049 0.000 1.372 356 M HN -0.003 nan 8.290 nan 0.000 0.456 357 E N -0.921 119.263 120.200 -0.028 0.000 2.606 357 E HA 0.255 4.602 4.350 -0.005 0.000 0.224 357 E C 1.049 177.616 176.600 -0.055 0.000 0.930 357 E CA 0.549 56.945 56.400 -0.007 0.000 1.125 357 E CB 0.647 30.370 29.700 0.038 0.000 1.123 357 E HN 0.492 nan 8.360 nan 0.000 0.522 358 G N 2.578 111.337 108.800 -0.069 0.000 2.212 358 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.267 358 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.267 358 G C 0.322 175.153 174.900 -0.116 0.000 1.002 358 G CA 0.592 45.642 45.100 -0.084 0.000 0.729 358 G HN 0.269 nan 8.290 nan 0.000 0.517 359 I N 0.895 121.383 120.570 -0.138 0.000 2.325 359 I HA 0.350 4.517 4.170 -0.005 0.000 0.291 359 I C 0.802 176.782 176.117 -0.228 0.000 1.019 359 I CA -0.735 60.461 61.300 -0.173 0.000 1.302 359 I CB 1.072 38.969 38.000 -0.172 0.000 1.401 359 I HN -0.028 nan 8.210 nan 0.000 0.485 360 I N 9.097 129.532 120.570 -0.226 0.000 2.301 360 I HA 0.257 4.424 4.170 -0.005 0.000 0.292 360 I C -1.956 173.919 176.117 -0.402 0.000 1.046 360 I CA -1.625 59.471 61.300 -0.340 0.000 1.282 360 I CB 0.564 38.468 38.000 -0.159 0.000 1.409 360 I HN 0.333 nan 8.210 nan 0.000 0.484 361 P HA 0.319 nan 4.420 nan 0.000 0.280 361 P C -0.596 176.545 177.300 -0.266 0.000 1.272 361 P CA -0.522 62.322 63.100 -0.425 0.000 0.819 361 P CB 1.107 32.550 31.700 -0.428 0.000 1.122 362 A N 0.954 123.734 122.820 -0.065 0.000 2.406 362 A HA 0.113 4.430 4.320 -0.005 0.000 0.243 362 A C 1.564 179.235 177.584 0.144 0.000 1.082 362 A CA -0.192 51.886 52.037 0.069 0.000 0.786 362 A CB -0.764 18.259 19.000 0.040 0.000 1.029 362 A HN 0.499 nan 8.150 nan 0.000 0.495 363 I N 0.230 120.937 120.570 0.229 0.000 2.286 363 I HA -0.231 3.936 4.170 -0.005 0.000 0.248 363 I C 2.432 178.723 176.117 0.290 0.000 1.115 363 I CA 1.887 63.339 61.300 0.255 0.000 1.392 363 I CB -0.218 37.885 38.000 0.172 0.000 1.065 363 I HN 0.990 nan 8.210 nan 0.000 0.418 364 E N 0.695 121.020 120.200 0.210 0.000 2.058 364 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 364 E C 2.198 178.895 176.600 0.161 0.000 0.997 364 E CA 1.964 58.468 56.400 0.173 0.000 0.801 364 E CB -0.081 29.661 29.700 0.070 0.000 0.746 364 E HN 0.392 nan 8.360 nan 0.000 0.450 365 S N 0.304 116.057 115.700 0.088 0.000 2.399 365 S HA -0.126 4.341 4.470 -0.005 0.000 0.231 365 S C 1.950 176.569 174.600 0.032 0.000 1.022 365 S CA 0.924 59.149 58.200 0.041 0.000 0.983 365 S CB -0.227 62.960 63.200 -0.022 0.000 0.803 365 S HN 0.520 nan 8.310 nan 0.000 0.480 366 A N 0.841 123.687 122.820 0.043 0.000 2.015 366 A HA -0.100 4.217 4.320 -0.005 0.000 0.219 366 A C 1.679 179.216 177.584 -0.078 0.000 1.163 366 A CA 1.401 53.422 52.037 -0.026 0.000 0.646 366 A CB -0.681 18.341 19.000 0.037 0.000 0.806 366 A HN 0.544 nan 8.150 nan 0.000 0.448 367 H N -0.399 118.653 119.070 -0.030 0.000 2.357 367 H HA 0.116 4.669 4.556 -0.005 0.000 0.301 367 H C 2.413 177.658 175.328 -0.139 0.000 1.082 367 H CA 1.562 57.575 56.048 -0.059 0.000 1.342 367 H CB -0.111 29.661 29.762 0.017 0.000 1.389 367 H HN 0.507 nan 8.280 nan 0.000 0.511 368 A N 0.243 123.111 122.820 0.081 0.000 1.929 368 A HA -0.083 4.234 4.320 -0.005 0.000 0.216 368 A C 2.507 180.019 177.584 -0.120 0.000 1.176 368 A CA 1.298 53.348 52.037 0.021 0.000 0.628 368 A CB -0.669 18.412 19.000 0.136 0.000 0.816 368 A HN 0.241 nan 8.150 nan 0.000 0.444 369 V N 0.002 119.870 119.914 -0.077 0.000 2.343 369 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 369 V C 3.067 179.067 176.094 -0.158 0.000 1.051 369 V CA 1.829 64.073 62.300 -0.093 0.000 1.036 369 V CB -1.217 30.562 31.823 -0.072 0.000 0.654 369 V HN 0.603 nan 8.190 nan 0.000 0.451 370 A N 0.544 123.248 122.820 -0.194 0.000 1.917 370 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 370 A C 2.387 179.764 177.584 -0.344 0.000 1.182 370 A CA 2.213 54.118 52.037 -0.220 0.000 0.633 370 A CB -1.188 17.686 19.000 -0.211 0.000 0.819 370 A HN 0.556 nan 8.150 nan 0.000 0.448 371 G N -1.094 107.281 108.800 -0.709 0.000 2.403 371 G HA2 0.117 4.074 3.960 -0.005 0.000 0.216 371 G HA3 0.117 4.074 3.960 -0.005 0.000 0.216 371 G C 1.638 176.232 174.900 -0.511 0.000 1.154 371 G CA 1.139 45.414 45.100 -1.374 0.000 0.784 371 G HN 0.814 nan 8.290 nan 0.000 0.538 372 A N 0.351 123.002 122.820 -0.281 0.000 2.014 372 A HA 0.235 4.552 4.320 -0.005 0.000 0.218 372 A C 2.351 179.928 177.584 -0.012 0.000 1.163 372 A CA 0.756 52.785 52.037 -0.015 0.000 0.652 372 A CB -0.228 18.789 19.000 0.029 0.000 0.808 372 A HN 0.353 nan 8.150 nan 0.000 0.449 373 L N -0.789 120.398 121.223 -0.059 0.000 2.027 373 L HA -0.174 4.163 4.340 -0.005 0.000 0.206 373 L C 2.502 179.377 176.870 0.010 0.000 1.074 373 L CA 1.641 56.475 54.840 -0.010 0.000 0.745 373 L CB -0.494 41.558 42.059 -0.012 0.000 0.898 373 L HN 0.275 nan 8.230 nan 0.000 0.433 374 K N 0.200 120.597 120.400 -0.005 0.000 2.044 374 K HA -0.237 4.080 4.320 -0.005 0.000 0.210 374 K C 2.014 178.649 176.600 0.060 0.000 1.049 374 K CA 1.526 57.831 56.287 0.030 0.000 0.927 374 K CB -0.452 32.072 32.500 0.039 0.000 0.713 374 K HN 0.062 nan 8.250 nan 0.000 0.443 375 L N 0.604 121.880 121.223 0.089 0.000 2.191 375 L HA -0.059 4.278 4.340 -0.005 0.000 0.212 375 L C 2.009 178.921 176.870 0.070 0.000 1.103 375 L CA 1.630 56.534 54.840 0.107 0.000 0.769 375 L CB -0.539 41.628 42.059 0.179 0.000 0.908 375 L HN 0.244 nan 8.230 nan 0.000 0.438 376 G N -1.429 107.406 108.800 0.057 0.000 2.394 376 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.215 376 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.215 376 G C 1.518 176.439 174.900 0.035 0.000 1.165 376 G CA 0.763 45.890 45.100 0.045 0.000 0.784 376 G HN 0.252 nan 8.290 nan 0.000 0.535 377 V N 1.033 120.967 119.914 0.034 0.000 2.370 377 V HA -0.242 3.874 4.120 -0.005 0.000 0.252 377 V C 2.607 178.719 176.094 0.029 0.000 1.068 377 V CA 2.462 64.779 62.300 0.028 0.000 1.061 377 V CB -0.275 31.565 31.823 0.030 0.000 0.656 377 V HN 0.670 nan 8.190 nan 0.000 0.455 378 E N -0.915 119.308 120.200 0.037 0.000 2.250 378 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 378 E C 1.881 178.499 176.600 0.029 0.000 0.986 378 E CA 0.456 56.877 56.400 0.035 0.000 0.849 378 E CB 0.145 29.873 29.700 0.046 0.000 0.797 378 E HN 0.428 nan 8.360 nan 0.000 0.482 379 L N 0.231 121.472 121.223 0.031 0.000 2.416 379 L HA 0.292 4.629 4.340 -0.005 0.000 0.216 379 L C 1.329 178.212 176.870 0.022 0.000 1.098 379 L CA 1.293 56.147 54.840 0.025 0.000 0.840 379 L CB -0.327 41.749 42.059 0.028 0.000 0.981 379 L HN 0.324 nan 8.230 nan 0.000 0.462 380 G N 0.270 109.083 108.800 0.022 0.000 2.598 380 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.244 380 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.244 380 G C 0.133 175.044 174.900 0.017 0.000 1.302 380 G CA 0.074 45.184 45.100 0.017 0.000 0.903 380 G HN 0.417 nan 8.290 nan 0.000 0.575 381 R N 1.051 121.558 120.500 0.012 0.000 2.538 381 R HA 0.423 4.760 4.340 -0.005 0.000 0.282 381 R C 1.697 178.008 176.300 0.018 0.000 1.009 381 R CA 1.919 58.026 56.100 0.011 0.000 1.063 381 R CB -0.337 29.966 30.300 0.005 0.000 0.945 381 R HN 2.570 nan 8.270 nan 0.000 0.414 382 G N 2.001 110.814 108.800 0.023 0.000 2.168 382 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.263 382 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.263 382 G C 0.131 175.059 174.900 0.048 0.000 0.977 382 G CA 0.183 45.304 45.100 0.035 0.000 0.659 382 G HN 0.952 nan 8.290 nan 0.000 0.533 383 A N -0.119 122.728 122.820 0.045 0.000 2.409 383 A HA 0.635 4.952 4.320 -0.005 0.000 0.262 383 A C 0.467 178.100 177.584 0.081 0.000 1.113 383 A CA 0.254 52.321 52.037 0.049 0.000 0.790 383 A CB 0.950 19.973 19.000 0.040 0.000 1.046 383 A HN 1.117 nan 8.150 nan 0.000 0.496 384 V N 4.736 124.696 119.914 0.077 0.000 2.364 384 V HA 0.347 4.464 4.120 -0.005 0.000 0.272 384 V C -0.088 176.055 176.094 0.082 0.000 1.036 384 V CA 0.103 62.476 62.300 0.122 0.000 0.880 384 V CB 0.455 32.295 31.823 0.028 0.000 0.991 384 V HN 0.685 nan 8.190 nan 0.000 0.460 385 I N 5.283 125.950 120.570 0.161 0.000 2.447 385 I HA 0.432 4.599 4.170 -0.005 0.000 0.287 385 I C -0.576 175.630 176.117 0.148 0.000 1.023 385 I CA -0.752 60.609 61.300 0.103 0.000 1.083 385 I CB 2.249 40.310 38.000 0.102 0.000 1.245 385 I HN 0.256 nan 8.210 nan 0.000 0.434 386 V N 7.263 127.207 119.914 0.051 0.000 2.394 386 V HA 0.395 4.512 4.120 -0.005 0.000 0.282 386 V C -0.067 176.062 176.094 0.059 0.000 1.031 386 V CA -0.565 61.767 62.300 0.054 0.000 0.881 386 V CB 1.803 33.584 31.823 -0.071 0.000 0.982 386 V HN 0.395 nan 8.190 nan 0.000 0.451 387 V N 4.203 124.173 119.914 0.094 0.000 2.448 387 V HA 0.403 4.520 4.120 -0.005 0.000 0.295 387 V C 0.103 176.232 176.094 0.059 0.000 1.025 387 V CA -0.936 61.413 62.300 0.080 0.000 0.859 387 V CB 1.918 33.790 31.823 0.081 0.000 0.988 387 V HN 0.832 nan 8.190 nan 0.000 0.431 388 N N 4.299 123.015 118.700 0.026 0.000 2.405 388 N HA 0.191 4.928 4.740 -0.005 0.000 0.260 388 N C -0.408 175.114 175.510 0.020 0.000 1.152 388 N CA 0.005 53.060 53.050 0.007 0.000 0.948 388 N CB 0.627 39.080 38.487 -0.056 0.000 1.111 388 N HN 0.678 nan 8.380 nan 0.000 0.485 389 L N 3.097 124.334 121.223 0.023 0.000 2.466 389 L HA 0.163 4.500 4.340 -0.005 0.000 0.248 389 L C 0.527 177.397 176.870 0.000 0.000 1.240 389 L CA -0.404 54.441 54.840 0.008 0.000 1.180 389 L CB -0.481 41.578 42.059 0.000 0.000 1.413 389 L HN 0.502 nan 8.230 nan 0.000 0.406 390 S N 0.026 115.729 115.700 0.005 0.000 2.652 390 S HA 0.817 5.284 4.470 -0.005 0.000 0.270 390 S C 0.544 175.143 174.600 -0.001 0.000 1.243 390 S CA -0.001 58.200 58.200 0.003 0.000 0.999 390 S CB 1.972 65.175 63.200 0.006 0.000 0.973 390 S HN 0.690 nan 8.310 nan 0.000 0.544 391 G N 0.649 109.442 108.800 -0.011 0.000 2.888 391 G HA2 0.008 3.965 3.960 -0.005 0.000 0.441 391 G HA3 0.008 3.965 3.960 -0.005 0.000 0.441 391 G C -0.694 174.191 174.900 -0.025 0.000 1.461 391 G CA -0.321 44.771 45.100 -0.015 0.000 0.897 391 G HN 1.292 nan 8.290 nan 0.000 0.547 392 R N 0.457 120.944 120.500 -0.021 0.000 2.393 392 R HA 0.613 4.950 4.340 -0.005 0.000 0.315 392 R C 0.729 177.018 176.300 -0.018 0.000 0.952 392 R CA -1.008 55.074 56.100 -0.030 0.000 0.842 392 R CB 0.585 30.868 30.300 -0.030 0.000 1.163 392 R HN 1.754 nan 8.270 nan 0.000 0.450 393 G N 2.551 111.327 108.800 -0.041 0.000 3.157 393 G HA2 0.063 4.020 3.960 -0.005 0.000 0.232 393 G HA3 0.063 4.020 3.960 -0.005 0.000 0.232 393 G C -0.773 174.132 174.900 0.008 0.000 0.989 393 G CA 0.129 45.203 45.100 -0.044 0.000 1.826 393 G HN 0.642 nan 8.290 nan 0.000 0.580 394 D N -0.585 119.841 120.400 0.043 0.000 2.745 394 D HA 0.286 4.923 4.640 -0.005 0.000 0.221 394 D C 0.531 176.865 176.300 0.055 0.000 1.237 394 D CA -0.677 53.352 54.000 0.049 0.000 0.781 394 D CB 1.305 42.118 40.800 0.021 0.000 1.575 394 D HN -0.084 nan 8.370 nan 0.000 0.482 395 K N 0.223 120.657 120.400 0.057 0.000 3.483 395 K HA -0.155 4.162 4.320 -0.005 0.000 0.288 395 K C 0.540 177.175 176.600 0.058 0.000 0.894 395 K CA 1.463 57.779 56.287 0.049 0.000 1.245 395 K CB -1.074 31.448 32.500 0.036 0.000 1.368 395 K HN 0.451 nan 8.250 nan 0.000 0.477 396 D N 1.013 121.465 120.400 0.085 0.000 2.347 396 D HA 0.044 4.681 4.640 -0.005 0.000 0.215 396 D C 1.894 178.262 176.300 0.113 0.000 0.976 396 D CA 0.812 54.875 54.000 0.106 0.000 0.884 396 D CB 0.052 40.968 40.800 0.194 0.000 0.915 396 D HN 0.122 nan 8.370 nan 0.000 0.526 397 V N 1.340 121.337 119.914 0.137 0.000 2.233 397 V HA -0.302 3.815 4.120 -0.005 0.000 0.247 397 V C 2.217 178.353 176.094 0.070 0.000 1.050 397 V CA 1.815 64.200 62.300 0.141 0.000 1.010 397 V CB -0.602 31.294 31.823 0.122 0.000 0.637 397 V HN 0.115 nan 8.190 nan 0.000 0.444 398 E N 0.359 120.591 120.200 0.053 0.000 2.055 398 E HA -0.265 4.082 4.350 -0.005 0.000 0.209 398 E C 2.255 178.871 176.600 0.025 0.000 1.036 398 E CA 2.389 58.813 56.400 0.039 0.000 0.849 398 E CB -0.789 28.932 29.700 0.034 0.000 0.767 398 E HN 0.560 nan 8.360 nan 0.000 0.461 399 T N 0.278 114.838 114.554 0.010 0.000 2.759 399 T HA -0.202 4.145 4.350 -0.005 0.000 0.269 399 T C 1.859 176.526 174.700 -0.054 0.000 1.042 399 T CA 1.323 63.419 62.100 -0.008 0.000 1.140 399 T CB -0.343 68.514 68.868 -0.019 0.000 0.864 399 T HN 0.333 nan 8.240 nan 0.000 0.455 400 A N 1.094 123.818 122.820 -0.160 0.000 1.929 400 A HA 0.300 4.617 4.320 -0.005 0.000 0.216 400 A C 2.618 180.236 177.584 0.057 0.000 1.176 400 A CA 1.563 53.403 52.037 -0.329 0.000 0.628 400 A CB -0.960 17.432 19.000 -1.013 0.000 0.816 400 A HN 0.494 nan 8.150 nan 0.000 0.444 401 A N 0.157 123.021 122.820 0.074 0.000 1.858 401 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 401 A C 2.087 179.761 177.584 0.149 0.000 1.190 401 A CA 1.829 53.949 52.037 0.139 0.000 0.617 401 A CB -0.560 18.491 19.000 0.084 0.000 0.827 401 A HN 0.499 nan 8.150 nan 0.000 0.443 402 K N -1.343 119.113 120.400 0.093 0.000 2.015 402 K HA -0.266 4.051 4.320 -0.005 0.000 0.220 402 K C 1.958 178.601 176.600 0.072 0.000 1.055 402 K CA 1.945 58.273 56.287 0.068 0.000 0.951 402 K CB -0.481 32.053 32.500 0.057 0.000 0.725 402 K HN 0.787 nan 8.250 nan 0.000 0.449 403 W N 1.311 122.528 121.300 -0.139 0.000 2.290 403 W HA -0.223 4.434 4.660 -0.005 0.000 0.311 403 W C 0.361 176.688 176.519 -0.319 0.000 1.238 403 W CA 1.410 58.582 57.345 -0.288 0.000 1.255 403 W CB -0.350 28.826 29.460 -0.473 0.000 1.145 403 W HN -0.085 nan 8.180 nan 0.000 0.506 404 F N 0.000 120.043 119.950 0.155 0.000 2.286 404 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 404 F CA 0.000 58.045 58.000 0.076 0.000 1.383 404 F CB 0.000 39.072 39.000 0.120 0.000 1.145 404 F HN 0.000 nan 8.300 nan 0.000 0.574