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 3ez3_1_C DATA FIRST_RESID 34 DATA SEQUENCE LAFFRNMYDK YRDAFLSHLN EYSLEEEIKE HISKYYKLLF DYNCLGGKNN DATA SEQUENCE RGILVILIYE YVKNXXINSS EWEKAACLAW CIEILQAAFL VADDIMDKGE DATA SEQUENCE MRRNKYCWYL LKDVETKNAV NDVLLLYNSI YKLIEIYLRN ESCYVDVIAT DATA SEQUENCE FRDATLKTII GQHLDTNIFS DKYSXXXXEI DVNNINVPEQ PVIDINMINF DATA SEQUENCE GVYKNIVIHK TAYYSFFLPI VCGMLLAGIA VDNLIYKKIE DISMLMGEYF DATA SEQUENCE QIHDDYLDIF GDSTKTGKVG SDIQNNKLTW PLIKTFELCS EPDKIKIVKN DATA SEQUENCE YGKNNLACVK VIDSLYEQYK IRKHYESYEK AQKAKILSAI NELHHEGIEY DATA SEQUENCE VLKYLLEILF TGV 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.954 176.870 0.139 0.000 1.165 34 L CA 0.000 54.849 54.840 0.015 0.000 0.813 34 L CB 0.000 42.072 42.059 0.021 0.000 0.961 35 A N -1.322 121.536 122.820 0.064 0.000 1.973 35 A HA 0.309 4.625 4.320 -0.007 0.000 0.210 35 A C 1.909 179.561 177.584 0.112 0.000 1.200 35 A CA 1.143 53.235 52.037 0.091 0.000 0.707 35 A CB -0.363 18.662 19.000 0.041 0.000 0.862 35 A HN 1.056 nan 8.150 nan 0.000 0.461 36 F N 0.270 120.167 119.950 -0.088 0.000 2.063 36 F HA -0.300 4.223 4.527 -0.007 0.000 0.298 36 F C 1.945 177.817 175.800 0.120 0.000 1.105 36 F CA 2.454 60.420 58.000 -0.056 0.000 1.215 36 F CB -0.500 38.353 39.000 -0.245 0.000 0.972 36 F HN 0.352 nan 8.300 nan 0.000 0.483 37 F N 1.364 121.441 119.950 0.212 0.000 2.043 37 F HA -0.261 4.262 4.527 -0.007 0.000 0.297 37 F C 2.462 178.516 175.800 0.424 0.000 1.121 37 F CA 2.320 60.476 58.000 0.261 0.000 1.199 37 F CB -0.714 38.320 39.000 0.057 0.000 0.968 37 F HN -0.121 nan 8.300 nan 0.000 0.478 38 R N 0.065 120.601 120.500 0.061 0.000 2.081 38 R HA -0.140 4.196 4.340 -0.007 0.000 0.235 38 R C 1.817 178.142 176.300 0.042 0.000 1.131 38 R CA 1.489 57.597 56.100 0.013 0.000 0.960 38 R CB -0.845 29.519 30.300 0.105 0.000 0.856 38 R HN 0.336 nan 8.270 nan 0.000 0.436 39 N N 0.221 118.921 118.700 0.000 0.000 2.396 39 N HA -0.034 4.702 4.740 -0.007 0.000 0.180 39 N C 1.295 176.706 175.510 -0.165 0.000 1.028 39 N CA 0.939 53.941 53.050 -0.080 0.000 0.893 39 N CB 0.113 38.534 38.487 -0.109 0.000 0.967 39 N HN 0.169 nan 8.380 nan 0.000 0.440 40 M N -0.570 118.934 119.600 -0.159 0.000 2.428 40 M HA 0.065 4.541 4.480 -0.007 0.000 0.239 40 M C 1.225 177.333 176.300 -0.319 0.000 1.121 40 M CA -0.182 54.937 55.300 -0.301 0.000 1.019 40 M CB -0.771 31.643 32.600 -0.309 0.000 1.485 40 M HN 0.083 nan 8.290 nan 0.000 0.484 41 Y N 2.332 122.351 120.300 -0.468 0.000 2.081 41 Y HA -0.285 4.261 4.550 -0.007 0.000 0.280 41 Y C 1.630 177.121 175.900 -0.680 0.000 1.163 41 Y CA 2.148 59.613 58.100 -1.058 0.000 1.135 41 Y CB -0.253 37.474 38.460 -1.222 0.000 0.970 41 Y HN 0.210 nan 8.280 nan 0.000 0.498 42 D N 0.158 120.158 120.400 -0.668 0.000 2.190 42 D HA -0.203 4.433 4.640 -0.007 0.000 0.200 42 D C 2.079 178.032 176.300 -0.579 0.000 0.992 42 D CA 1.821 55.466 54.000 -0.592 0.000 0.854 42 D CB -0.304 40.319 40.800 -0.294 0.000 0.936 42 D HN 0.390 nan 8.370 nan 0.000 0.462 43 K N -0.311 119.726 120.400 -0.606 0.000 2.057 43 K HA -0.141 4.175 4.320 -0.007 0.000 0.206 43 K C 1.802 178.032 176.600 -0.616 0.000 1.050 43 K CA 1.147 57.065 56.287 -0.614 0.000 0.935 43 K CB -0.378 31.658 32.500 -0.773 0.000 0.715 43 K HN 0.148 nan 8.250 nan 0.000 0.439 44 Y N 0.450 120.526 120.300 -0.374 0.000 2.243 44 Y HA 0.118 4.664 4.550 -0.007 0.000 0.293 44 Y C 2.485 178.150 175.900 -0.391 0.000 1.124 44 Y CA 1.137 59.062 58.100 -0.292 0.000 1.159 44 Y CB -0.561 37.728 38.460 -0.284 0.000 1.008 44 Y HN 0.037 nan 8.280 nan 0.000 0.527 45 R N 0.696 120.839 120.500 -0.595 0.000 2.094 45 R HA -0.211 4.125 4.340 -0.007 0.000 0.239 45 R C 1.358 177.388 176.300 -0.449 0.000 1.137 45 R CA 2.377 58.041 56.100 -0.726 0.000 0.943 45 R CB -0.371 29.368 30.300 -0.935 0.000 0.850 45 R HN 0.253 nan 8.270 nan 0.000 0.433 46 D N -0.158 120.023 120.400 -0.364 0.000 2.224 46 D HA -0.059 4.577 4.640 -0.007 0.000 0.205 46 D C 1.634 177.838 176.300 -0.160 0.000 0.965 46 D CA 1.190 55.048 54.000 -0.237 0.000 0.852 46 D CB -0.123 40.546 40.800 -0.217 0.000 0.947 46 D HN 0.413 nan 8.370 nan 0.000 0.494 47 A N 0.319 123.074 122.820 -0.109 0.000 1.873 47 A HA -0.149 4.167 4.320 -0.007 0.000 0.215 47 A C 2.059 179.643 177.584 0.000 0.000 1.186 47 A CA 0.821 52.849 52.037 -0.015 0.000 0.616 47 A CB -0.908 18.176 19.000 0.140 0.000 0.823 47 A HN 0.235 nan 8.150 nan 0.000 0.442 48 F N 0.212 120.076 119.950 -0.143 0.000 2.113 48 F HA -0.119 4.404 4.527 -0.007 0.000 0.297 48 F C 1.825 177.541 175.800 -0.140 0.000 1.103 48 F CA 1.305 59.216 58.000 -0.148 0.000 1.248 48 F CB -0.293 38.562 39.000 -0.241 0.000 0.999 48 F HN 0.129 nan 8.300 nan 0.000 0.475 49 L N -0.069 120.982 121.223 -0.286 0.000 2.013 49 L HA -0.241 4.095 4.340 -0.007 0.000 0.212 49 L C 2.841 179.530 176.870 -0.302 0.000 1.073 49 L CA 2.012 56.675 54.840 -0.296 0.000 0.753 49 L CB -1.752 40.212 42.059 -0.159 0.000 0.890 49 L HN 0.251 nan 8.230 nan 0.000 0.432 50 S N -1.507 114.064 115.700 -0.216 0.000 2.372 50 S HA -0.340 4.126 4.470 -0.007 0.000 0.227 50 S C 2.137 176.619 174.600 -0.197 0.000 1.044 50 S CA 1.790 59.888 58.200 -0.170 0.000 1.050 50 S CB -0.341 62.792 63.200 -0.112 0.000 0.901 50 S HN 0.736 nan 8.310 nan 0.000 0.447 51 H N 1.007 119.885 119.070 -0.319 0.000 2.319 51 H HA -0.031 4.521 4.556 -0.007 0.000 0.297 51 H C 1.872 176.917 175.328 -0.471 0.000 1.097 51 H CA 2.221 58.078 56.048 -0.318 0.000 1.285 51 H CB -0.479 29.095 29.762 -0.313 0.000 1.368 51 H HN 0.399 nan 8.280 nan 0.000 0.495 52 L N 0.092 120.753 121.223 -0.937 0.000 2.141 52 L HA -0.143 4.193 4.340 -0.007 0.000 0.209 52 L C 2.425 178.824 176.870 -0.786 0.000 1.094 52 L CA 1.195 55.221 54.840 -1.356 0.000 0.763 52 L CB -0.551 40.917 42.059 -0.986 0.000 0.908 52 L HN 0.461 nan 8.230 nan 0.000 0.437 53 N N 0.580 119.022 118.700 -0.431 0.000 2.520 53 N HA -0.157 4.579 4.740 -0.007 0.000 0.185 53 N C 1.267 176.692 175.510 -0.141 0.000 1.068 53 N CA 0.730 53.648 53.050 -0.219 0.000 0.911 53 N CB 0.226 38.616 38.487 -0.162 0.000 0.961 53 N HN 0.498 nan 8.380 nan 0.000 0.446 54 E N -0.717 119.385 120.200 -0.163 0.000 2.478 54 E HA -0.028 4.318 4.350 -0.007 0.000 0.194 54 E C -0.248 176.394 176.600 0.070 0.000 1.045 54 E CA -0.091 56.279 56.400 -0.051 0.000 0.868 54 E CB 0.201 29.866 29.700 -0.058 0.000 0.885 54 E HN 0.222 nan 8.360 nan 0.000 0.505 55 Y N 1.096 121.291 120.300 -0.174 0.000 2.457 55 Y HA 0.002 4.548 4.550 -0.007 0.000 0.341 55 Y C 0.966 176.820 175.900 -0.076 0.000 1.240 55 Y CA -1.023 56.998 58.100 -0.131 0.000 1.437 55 Y CB 0.597 38.981 38.460 -0.126 0.000 1.328 55 Y HN -0.233 nan 8.280 nan 0.000 0.588 56 S N 4.164 119.900 115.700 0.059 0.000 3.900 56 S HA 0.376 4.842 4.470 -0.007 0.000 0.248 56 S C -0.240 174.383 174.600 0.038 0.000 1.310 56 S CA -0.268 57.946 58.200 0.023 0.000 0.915 56 S CB -0.987 62.203 63.200 -0.016 0.000 1.588 56 S HN 0.345 nan 8.310 nan 0.000 0.472 57 L N 1.333 122.588 121.223 0.053 0.000 2.393 57 L HA 0.466 4.802 4.340 -0.007 0.000 0.260 57 L C 0.177 177.069 176.870 0.035 0.000 1.002 57 L CA -0.955 53.918 54.840 0.055 0.000 0.818 57 L CB 1.894 44.004 42.059 0.085 0.000 1.369 57 L HN 0.283 nan 8.230 nan 0.000 0.412 58 E N 0.903 121.123 120.200 0.034 0.000 2.398 58 E HA -0.016 4.330 4.350 -0.007 0.000 0.263 58 E C 0.057 176.668 176.600 0.018 0.000 1.046 58 E CA -0.392 56.023 56.400 0.024 0.000 0.908 58 E CB 1.039 30.756 29.700 0.027 0.000 0.963 58 E HN 0.423 nan 8.360 nan 0.000 0.431 59 E N 2.020 122.221 120.200 0.002 0.000 2.085 59 E HA -0.244 4.102 4.350 -0.007 0.000 0.194 59 E C 1.641 178.220 176.600 -0.035 0.000 0.994 59 E CA 1.168 57.559 56.400 -0.015 0.000 0.801 59 E CB -0.049 29.639 29.700 -0.020 0.000 0.743 59 E HN 0.590 nan 8.360 nan 0.000 0.453 60 E N 0.074 120.253 120.200 -0.036 0.000 2.110 60 E HA -0.148 4.198 4.350 -0.007 0.000 0.193 60 E C 2.167 178.733 176.600 -0.056 0.000 0.988 60 E CA 0.732 57.079 56.400 -0.088 0.000 0.804 60 E CB -0.080 29.604 29.700 -0.027 0.000 0.745 60 E HN 0.215 nan 8.360 nan 0.000 0.458 61 I N 0.757 121.364 120.570 0.061 0.000 2.315 61 I HA -0.257 3.909 4.170 -0.007 0.000 0.248 61 I C 2.441 178.621 176.117 0.105 0.000 1.117 61 I CA 1.043 62.427 61.300 0.140 0.000 1.404 61 I CB -0.091 37.977 38.000 0.112 0.000 1.071 61 I HN 0.019 nan 8.210 nan 0.000 0.419 62 K N 0.607 121.033 120.400 0.044 0.000 2.057 62 K HA -0.200 4.116 4.320 -0.007 0.000 0.207 62 K C 1.996 178.604 176.600 0.013 0.000 1.049 62 K CA 1.499 57.801 56.287 0.026 0.000 0.931 62 K CB -0.134 32.363 32.500 -0.005 0.000 0.714 62 K HN 0.337 nan 8.250 nan 0.000 0.440 63 E N -0.338 119.835 120.200 -0.045 0.000 2.118 63 E HA -0.204 4.142 4.350 -0.007 0.000 0.195 63 E C 1.841 178.416 176.600 -0.041 0.000 0.992 63 E CA 1.336 57.687 56.400 -0.082 0.000 0.804 63 E CB -0.099 29.500 29.700 -0.169 0.000 0.741 63 E HN 0.472 nan 8.360 nan 0.000 0.458 64 H N 0.195 119.296 119.070 0.050 0.000 2.363 64 H HA -0.033 4.520 4.556 -0.005 0.000 0.301 64 H C 2.383 177.768 175.328 0.095 0.000 1.074 64 H CA 1.284 57.369 56.048 0.061 0.000 1.354 64 H CB -0.023 29.761 29.762 0.037 0.000 1.397 64 H HN 0.253 nan 8.280 nan 0.000 0.516 65 I N -1.224 119.486 120.570 0.232 0.000 2.439 65 I HA -0.144 4.022 4.170 -0.007 0.000 0.251 65 I C 1.714 178.026 176.117 0.326 0.000 1.139 65 I CA 1.209 62.675 61.300 0.277 0.000 1.438 65 I CB -0.153 38.045 38.000 0.331 0.000 1.085 65 I HN 0.025 nan 8.210 nan 0.000 0.427 66 S N 1.427 117.248 115.700 0.202 0.000 2.368 66 S HA -0.205 4.261 4.470 -0.007 0.000 0.225 66 S C 1.972 176.674 174.600 0.171 0.000 1.030 66 S CA 1.956 60.251 58.200 0.158 0.000 0.999 66 S CB -0.326 62.911 63.200 0.061 0.000 0.844 66 S HN 0.550 nan 8.310 nan 0.000 0.459 67 K N -0.065 120.431 120.400 0.160 0.000 2.057 67 K HA -0.133 4.183 4.320 -0.007 0.000 0.206 67 K C 2.071 178.774 176.600 0.171 0.000 1.050 67 K CA 1.136 57.513 56.287 0.149 0.000 0.935 67 K CB -0.338 32.247 32.500 0.142 0.000 0.715 67 K HN 0.381 nan 8.250 nan 0.000 0.439 68 Y N 0.177 120.516 120.300 0.066 0.000 2.114 68 Y HA -0.265 4.280 4.550 -0.009 0.000 0.284 68 Y C 1.760 177.663 175.900 0.005 0.000 1.143 68 Y CA 1.900 59.987 58.100 -0.022 0.000 1.135 68 Y CB -0.257 38.071 38.460 -0.220 0.000 0.980 68 Y HN 0.089 nan 8.280 nan 0.000 0.499 69 Y N 0.504 121.032 120.300 0.380 0.000 2.314 69 Y HA -0.123 4.424 4.550 -0.006 0.000 0.293 69 Y C 2.518 178.633 175.900 0.359 0.000 1.129 69 Y CA 1.459 59.788 58.100 0.381 0.000 1.201 69 Y CB -0.578 38.152 38.460 0.450 0.000 0.999 69 Y HN 0.105 nan 8.280 nan 0.000 0.541 70 K N 0.209 120.815 120.400 0.343 0.000 2.032 70 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 70 K C 2.064 178.792 176.600 0.214 0.000 1.048 70 K CA 1.479 57.909 56.287 0.237 0.000 0.927 70 K CB -0.467 32.112 32.500 0.131 0.000 0.712 70 K HN 0.256 nan 8.250 nan 0.000 0.441 71 L N 1.544 122.843 121.223 0.126 0.000 2.017 71 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 71 L C 2.193 179.032 176.870 -0.051 0.000 1.073 71 L CA 1.360 56.250 54.840 0.083 0.000 0.745 71 L CB -0.721 41.382 42.059 0.074 0.000 0.894 71 L HN 0.305 nan 8.230 nan 0.000 0.432 72 L N -1.111 119.974 121.223 -0.231 0.000 2.013 72 L HA -0.240 4.096 4.340 -0.007 0.000 0.212 72 L C 2.231 178.860 176.870 -0.401 0.000 1.073 72 L CA 2.002 56.462 54.840 -0.635 0.000 0.753 72 L CB -0.763 41.070 42.059 -0.377 0.000 0.890 72 L HN 0.231 nan 8.230 nan 0.000 0.432 73 F N 0.123 120.039 119.950 -0.057 0.000 2.084 73 F HA -0.192 4.332 4.527 -0.005 0.000 0.296 73 F C 2.327 178.179 175.800 0.085 0.000 1.111 73 F CA 1.720 59.746 58.000 0.044 0.000 1.224 73 F CB -0.794 38.266 39.000 0.100 0.000 0.991 73 F HN 0.135 nan 8.300 nan 0.000 0.471 74 D N -1.200 119.382 120.400 0.304 0.000 2.149 74 D HA -0.248 4.388 4.640 -0.007 0.000 0.198 74 D C 1.890 178.238 176.300 0.081 0.000 0.990 74 D CA 1.376 55.480 54.000 0.174 0.000 0.839 74 D CB -0.628 40.272 40.800 0.167 0.000 0.948 74 D HN 0.350 nan 8.370 nan 0.000 0.460 75 Y N 0.580 120.837 120.300 -0.071 0.000 2.420 75 Y HA 0.028 4.575 4.550 -0.006 0.000 0.292 75 Y C 1.520 177.370 175.900 -0.084 0.000 1.119 75 Y CA 0.891 58.952 58.100 -0.064 0.000 1.229 75 Y CB 0.365 38.795 38.460 -0.049 0.000 1.026 75 Y HN -0.083 nan 8.280 nan 0.000 0.554 76 N N -2.120 116.574 118.700 -0.010 0.000 2.250 76 N HA 0.024 4.760 4.740 -0.007 0.000 0.190 76 N C 0.930 176.447 175.510 0.012 0.000 1.116 76 N CA 0.638 53.668 53.050 -0.032 0.000 0.881 76 N CB 0.186 38.566 38.487 -0.180 0.000 1.006 76 N HN 0.292 nan 8.380 nan 0.000 0.491 77 C N 0.499 119.825 119.300 0.043 0.000 2.791 77 C HA 0.396 4.852 4.460 -0.007 0.000 0.288 77 C C 1.054 176.121 174.990 0.128 0.000 1.271 77 C CA -0.300 58.810 59.018 0.153 0.000 1.726 77 C CB 0.062 27.978 27.740 0.293 0.000 2.145 77 C HN 0.166 nan 8.230 nan 0.000 0.572 78 L N 0.233 121.436 121.223 -0.032 0.000 2.334 78 L HA 0.642 4.978 4.340 -0.007 0.000 0.270 78 L C 1.226 178.073 176.870 -0.039 0.000 1.018 78 L CA 0.630 55.424 54.840 -0.077 0.000 0.811 78 L CB 1.064 42.985 42.059 -0.230 0.000 1.271 78 L HN 0.392 nan 8.230 nan 0.000 0.443 79 G N 0.912 109.704 108.800 -0.013 0.000 2.238 79 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.217 79 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.217 79 G C 0.395 175.311 174.900 0.026 0.000 0.996 79 G CA -0.206 44.886 45.100 -0.013 0.000 0.632 79 G HN 0.995 nan 8.290 nan 0.000 0.503 80 G N -0.404 108.431 108.800 0.058 0.000 2.543 80 G HA2 0.546 4.502 3.960 -0.007 0.000 0.267 80 G HA3 0.546 4.502 3.960 -0.007 0.000 0.267 80 G C 0.864 175.813 174.900 0.082 0.000 1.406 80 G CA 0.458 45.606 45.100 0.080 0.000 1.048 80 G HN 0.285 nan 8.290 nan 0.000 0.548 81 K N -0.621 119.830 120.400 0.085 0.000 2.167 81 K HA 0.034 4.350 4.320 -0.007 0.000 0.203 81 K C 0.655 177.279 176.600 0.040 0.000 1.052 81 K CA 0.876 57.203 56.287 0.066 0.000 0.956 81 K CB -0.032 32.514 32.500 0.076 0.000 0.735 81 K HN 0.614 nan 8.250 nan 0.000 0.451 82 N N -0.209 118.508 118.700 0.029 0.000 2.850 82 N HA -0.178 4.558 4.740 -0.007 0.000 0.249 82 N C 0.217 175.637 175.510 -0.150 0.000 1.060 82 N CA 0.271 53.314 53.050 -0.012 0.000 0.825 82 N CB -0.924 37.636 38.487 0.122 0.000 1.132 82 N HN 0.187 nan 8.380 nan 0.000 0.564 83 N N 0.870 119.480 118.700 -0.150 0.000 2.094 83 N HA -0.152 4.584 4.740 -0.007 0.000 0.191 83 N C 1.662 176.982 175.510 -0.317 0.000 1.023 83 N CA 1.477 54.381 53.050 -0.243 0.000 0.857 83 N CB -0.125 38.199 38.487 -0.272 0.000 1.013 83 N HN 0.520 nan 8.380 nan 0.000 0.426 84 R N -0.023 120.292 120.500 -0.310 0.000 2.062 84 R HA -0.011 4.325 4.340 -0.007 0.000 0.231 84 R C 2.444 178.567 176.300 -0.294 0.000 1.136 84 R CA 1.339 57.252 56.100 -0.311 0.000 0.948 84 R CB -0.799 29.362 30.300 -0.232 0.000 0.845 84 R HN 0.248 nan 8.270 nan 0.000 0.430 85 G N 1.299 109.900 108.800 -0.331 0.000 2.440 85 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.218 85 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.218 85 G C 1.460 175.880 174.900 -0.799 0.000 1.154 85 G CA 0.784 45.561 45.100 -0.538 0.000 0.767 85 G HN 0.170 nan 8.290 nan 0.000 0.552 86 I N -0.103 119.999 120.570 -0.779 0.000 2.394 86 I HA -0.074 4.092 4.170 -0.007 0.000 0.251 86 I C 2.506 178.454 176.117 -0.282 0.000 1.136 86 I CA 0.193 61.140 61.300 -0.588 0.000 1.425 86 I CB -0.069 37.694 38.000 -0.395 0.000 1.079 86 I HN 0.126 nan 8.210 nan 0.000 0.425 87 L N 0.350 121.423 121.223 -0.250 0.000 2.042 87 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 87 L C 2.448 179.259 176.870 -0.099 0.000 1.076 87 L CA 1.858 56.604 54.840 -0.157 0.000 0.749 87 L CB -0.607 41.331 42.059 -0.201 0.000 0.893 87 L HN 0.021 nan 8.230 nan 0.000 0.432 88 V N -0.510 119.322 119.914 -0.137 0.000 2.261 88 V HA -0.309 3.807 4.120 -0.007 0.000 0.246 88 V C 2.490 178.614 176.094 0.050 0.000 1.047 88 V CA 2.095 64.359 62.300 -0.060 0.000 1.015 88 V CB -0.542 31.228 31.823 -0.088 0.000 0.642 88 V HN 0.361 nan 8.190 nan 0.000 0.446 89 I N -0.691 119.896 120.570 0.029 0.000 2.264 89 I HA -0.234 3.932 4.170 -0.007 0.000 0.248 89 I C 2.179 178.497 176.117 0.336 0.000 1.111 89 I CA 1.622 63.064 61.300 0.237 0.000 1.382 89 I CB -0.248 37.828 38.000 0.126 0.000 1.060 89 I HN 0.209 nan 8.210 nan 0.000 0.418 90 L N -0.727 120.623 121.223 0.211 0.000 2.044 90 L HA -0.165 4.171 4.340 -0.007 0.000 0.205 90 L C 2.405 179.471 176.870 0.328 0.000 1.075 90 L CA 0.741 55.766 54.840 0.310 0.000 0.747 90 L CB -0.459 41.733 42.059 0.222 0.000 0.903 90 L HN 0.160 nan 8.230 nan 0.000 0.435 91 I N -0.563 120.111 120.570 0.174 0.000 2.127 91 I HA -0.363 3.803 4.170 -0.007 0.000 0.241 91 I C 2.562 178.751 176.117 0.120 0.000 1.075 91 I CA 1.832 63.197 61.300 0.108 0.000 1.334 91 I CB -1.031 36.979 38.000 0.018 0.000 1.040 91 I HN 0.264 nan 8.210 nan 0.000 0.405 92 Y N 1.805 122.124 120.300 0.031 0.000 2.114 92 Y HA -0.314 4.232 4.550 -0.006 0.000 0.282 92 Y C 2.783 178.648 175.900 -0.058 0.000 1.165 92 Y CA 2.484 60.568 58.100 -0.026 0.000 1.148 92 Y CB -0.385 38.049 38.460 -0.043 0.000 0.972 92 Y HN 0.295 nan 8.280 nan 0.000 0.504 93 E N -1.346 118.848 120.200 -0.009 0.000 2.072 93 E HA -0.248 4.098 4.350 -0.007 0.000 0.191 93 E C 1.579 178.035 176.600 -0.239 0.000 0.985 93 E CA 1.483 57.785 56.400 -0.164 0.000 0.801 93 E CB -0.450 29.308 29.700 0.097 0.000 0.750 93 E HN 0.656 nan 8.360 nan 0.000 0.452 94 Y N -0.671 119.614 120.300 -0.025 0.000 2.490 94 Y HA 0.022 4.568 4.550 -0.007 0.000 0.281 94 Y C 1.739 177.662 175.900 0.038 0.000 1.174 94 Y CA 0.013 58.121 58.100 0.013 0.000 1.295 94 Y CB 0.723 39.234 38.460 0.085 0.000 1.062 94 Y HN -0.006 nan 8.280 nan 0.000 0.522 95 V N -1.036 118.899 119.914 0.036 0.000 2.685 95 V HA -0.043 4.073 4.120 -0.007 0.000 0.244 95 V C 1.162 177.205 176.094 -0.084 0.000 1.054 95 V CA 0.813 63.122 62.300 0.015 0.000 1.076 95 V CB -0.074 31.680 31.823 -0.114 0.000 0.725 95 V HN -0.009 nan 8.190 nan 0.000 0.467 96 K N 1.181 121.418 120.400 -0.272 0.000 2.126 96 K HA 0.375 4.691 4.320 -0.007 0.000 0.257 96 K C -0.640 175.816 176.600 -0.239 0.000 1.007 96 K CA 0.034 56.127 56.287 -0.323 0.000 0.928 96 K CB 1.240 33.386 32.500 -0.590 0.000 1.013 96 K HN 0.225 nan 8.250 nan 0.000 0.473 101 N N 3.109 121.724 118.700 -0.142 0.000 2.381 101 N HA 0.282 5.018 4.740 -0.007 0.000 0.289 101 N C 1.043 176.548 175.510 -0.008 0.000 1.288 101 N CA -0.000 53.029 53.050 -0.034 0.000 0.960 101 N CB 0.274 38.757 38.487 -0.007 0.000 1.116 101 N HN 0.518 nan 8.380 nan 0.000 0.557 102 S N -2.558 113.184 115.700 0.070 0.000 2.486 102 S HA -0.051 4.415 4.470 -0.007 0.000 0.220 102 S C 1.796 176.460 174.600 0.107 0.000 1.011 102 S CA 0.496 58.753 58.200 0.094 0.000 0.921 102 S CB -0.828 62.483 63.200 0.185 0.000 0.785 102 S HN 0.615 nan 8.310 nan 0.000 0.517 103 S N 1.649 117.403 115.700 0.090 0.000 2.399 103 S HA -0.122 4.344 4.470 -0.007 0.000 0.231 103 S C 1.790 176.425 174.600 0.059 0.000 1.022 103 S CA 1.393 59.653 58.200 0.100 0.000 0.983 103 S CB -0.472 62.771 63.200 0.072 0.000 0.803 103 S HN 0.694 nan 8.310 nan 0.000 0.480 104 E N -0.667 119.515 120.200 -0.029 0.000 2.112 104 E HA -0.043 4.304 4.350 -0.007 0.000 0.190 104 E C 1.638 178.112 176.600 -0.211 0.000 0.979 104 E CA 1.075 57.405 56.400 -0.117 0.000 0.814 104 E CB -0.184 29.428 29.700 -0.146 0.000 0.762 104 E HN 0.723 nan 8.360 nan 0.000 0.460 105 W N 1.327 122.507 121.300 -0.199 0.000 2.402 105 W HA -0.105 4.551 4.660 -0.007 0.000 0.286 105 W C 2.271 178.724 176.519 -0.109 0.000 1.221 105 W CA 0.500 57.618 57.345 -0.377 0.000 1.257 105 W CB 0.171 28.987 29.460 -1.074 0.000 1.120 105 W HN 0.142 nan 8.180 nan 0.000 0.551 106 E N 0.977 121.362 120.200 0.308 0.000 2.110 106 E HA -0.231 4.115 4.350 -0.007 0.000 0.193 106 E C 1.820 178.572 176.600 0.254 0.000 0.988 106 E CA 1.312 58.012 56.400 0.499 0.000 0.804 106 E CB 0.007 29.965 29.700 0.430 0.000 0.745 106 E HN 0.281 nan 8.360 nan 0.000 0.458 107 K N -0.062 120.409 120.400 0.118 0.000 2.103 107 K HA -0.034 4.282 4.320 -0.007 0.000 0.204 107 K C 2.148 178.693 176.600 -0.093 0.000 1.052 107 K CA 0.891 57.189 56.287 0.018 0.000 0.945 107 K CB -0.028 32.469 32.500 -0.006 0.000 0.722 107 K HN 0.071 nan 8.250 nan 0.000 0.443 108 A N 1.757 124.475 122.820 -0.171 0.000 1.873 108 A HA -0.032 4.284 4.320 -0.007 0.000 0.215 108 A C 2.398 179.996 177.584 0.023 0.000 1.186 108 A CA 1.635 53.546 52.037 -0.209 0.000 0.616 108 A CB -0.663 18.087 19.000 -0.416 0.000 0.823 108 A HN 0.297 nan 8.150 nan 0.000 0.442 109 A N -1.233 121.717 122.820 0.217 0.000 2.067 109 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 109 A C 2.268 179.799 177.584 -0.089 0.000 1.158 109 A CA 1.485 53.717 52.037 0.324 0.000 0.661 109 A CB -1.280 18.158 19.000 0.729 0.000 0.801 109 A HN 0.750 nan 8.150 nan 0.000 0.452 110 C N -0.967 118.074 119.300 -0.431 0.000 2.473 110 C HA -0.057 4.399 4.460 -0.007 0.000 0.279 110 C C 2.441 177.240 174.990 -0.317 0.000 1.250 110 C CA 1.353 59.861 59.018 -0.849 0.000 1.713 110 C CB -1.340 26.050 27.740 -0.582 0.000 2.066 110 C HN 0.489 nan 8.230 nan 0.000 0.474 111 L N 1.874 123.023 121.223 -0.123 0.000 2.012 111 L HA -0.031 4.305 4.340 -0.007 0.000 0.210 111 L C 2.922 179.830 176.870 0.063 0.000 1.073 111 L CA 2.359 57.217 54.840 0.029 0.000 0.748 111 L CB -1.527 40.561 42.059 0.048 0.000 0.891 111 L HN 0.475 nan 8.230 nan 0.000 0.431 112 A N -1.354 121.468 122.820 0.003 0.000 1.869 112 A HA -0.302 4.014 4.320 -0.007 0.000 0.218 112 A C 2.209 179.811 177.584 0.030 0.000 1.203 112 A CA 2.292 54.305 52.037 -0.041 0.000 0.638 112 A CB -1.439 17.527 19.000 -0.058 0.000 0.831 112 A HN 0.571 nan 8.150 nan 0.000 0.450 113 W N -0.940 120.456 121.300 0.161 0.000 2.425 113 W HA -0.130 4.526 4.660 -0.008 0.000 0.277 113 W C 2.544 179.111 176.519 0.081 0.000 1.231 113 W CA 0.758 58.189 57.345 0.143 0.000 1.248 113 W CB -0.457 29.024 29.460 0.036 0.000 1.117 113 W HN 0.386 nan 8.180 nan 0.000 0.568 114 C N -0.297 119.113 119.300 0.184 0.000 2.435 114 C HA -0.143 4.313 4.460 -0.007 0.000 0.279 114 C C 2.430 177.563 174.990 0.239 0.000 1.321 114 C CA 0.575 59.644 59.018 0.084 0.000 1.752 114 C CB -1.301 26.338 27.740 -0.169 0.000 1.959 114 C HN 0.294 nan 8.230 nan 0.000 0.500 115 I N 0.540 121.290 120.570 0.299 0.000 2.617 115 I HA -0.084 4.082 4.170 -0.007 0.000 0.256 115 I C 2.381 178.622 176.117 0.208 0.000 1.167 115 I CA 1.123 62.578 61.300 0.258 0.000 1.469 115 I CB -0.661 37.399 38.000 0.100 0.000 1.098 115 I HN 0.339 nan 8.210 nan 0.000 0.436 116 E N 1.145 121.473 120.200 0.213 0.000 2.158 116 E HA -0.051 4.295 4.350 -0.007 0.000 0.191 116 E C 2.290 179.060 176.600 0.283 0.000 0.982 116 E CA 0.901 57.453 56.400 0.252 0.000 0.823 116 E CB 0.002 29.879 29.700 0.295 0.000 0.766 116 E HN 0.523 nan 8.360 nan 0.000 0.468 117 I N 0.659 121.397 120.570 0.280 0.000 2.252 117 I HA -0.251 3.915 4.170 -0.007 0.000 0.245 117 I C 2.436 178.564 176.117 0.019 0.000 1.102 117 I CA 0.579 61.971 61.300 0.152 0.000 1.385 117 I CB -0.179 37.904 38.000 0.138 0.000 1.064 117 I HN 0.066 nan 8.210 nan 0.000 0.414 118 L N 0.769 122.005 121.223 0.023 0.000 2.056 118 L HA -0.232 4.104 4.340 -0.007 0.000 0.207 118 L C 2.554 179.295 176.870 -0.215 0.000 1.078 118 L CA 1.798 56.535 54.840 -0.172 0.000 0.749 118 L CB -0.665 41.376 42.059 -0.031 0.000 0.901 118 L HN 0.206 nan 8.230 nan 0.000 0.433 119 Q N -0.017 119.855 119.800 0.121 0.000 2.096 119 Q HA -0.247 4.089 4.340 -0.007 0.000 0.208 119 Q C 2.121 178.215 176.000 0.157 0.000 0.993 119 Q CA 2.606 58.575 55.803 0.275 0.000 0.862 119 Q CB -0.621 28.301 28.738 0.307 0.000 0.915 119 Q HN 0.581 nan 8.270 nan 0.000 0.416 120 A N 0.584 123.457 122.820 0.088 0.000 1.851 120 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 120 A C 2.391 179.974 177.584 -0.002 0.000 1.195 120 A CA 2.659 54.719 52.037 0.039 0.000 0.622 120 A CB -1.625 17.367 19.000 -0.012 0.000 0.831 120 A HN 0.646 nan 8.150 nan 0.000 0.444 121 A N -0.937 121.831 122.820 -0.086 0.000 1.869 121 A HA -0.128 4.188 4.320 -0.007 0.000 0.218 121 A C 1.959 179.561 177.584 0.029 0.000 1.203 121 A CA 2.036 54.022 52.037 -0.085 0.000 0.638 121 A CB -0.969 17.923 19.000 -0.180 0.000 0.831 121 A HN 0.476 nan 8.150 nan 0.000 0.450 122 F N -0.064 119.876 119.950 -0.017 0.000 2.126 122 F HA -0.152 4.370 4.527 -0.008 0.000 0.299 122 F C 2.234 178.038 175.800 0.007 0.000 1.096 122 F CA 1.009 58.969 58.000 -0.066 0.000 1.255 122 F CB -1.071 37.785 39.000 -0.240 0.000 0.997 122 F HN 0.105 nan 8.300 nan 0.000 0.479 123 L N -1.189 120.183 121.223 0.249 0.000 2.056 123 L HA -0.176 4.160 4.340 -0.007 0.000 0.207 123 L C 2.444 179.423 176.870 0.182 0.000 1.078 123 L CA 0.573 55.536 54.840 0.204 0.000 0.749 123 L CB -0.890 41.289 42.059 0.199 0.000 0.901 123 L HN -0.068 nan 8.230 nan 0.000 0.433 124 V N 0.418 120.435 119.914 0.172 0.000 2.282 124 V HA -0.356 3.760 4.120 -0.007 0.000 0.249 124 V C 2.779 178.971 176.094 0.162 0.000 1.057 124 V CA 2.096 64.519 62.300 0.204 0.000 1.032 124 V CB -0.820 31.111 31.823 0.180 0.000 0.645 124 V HN 0.507 nan 8.190 nan 0.000 0.447 125 A N -0.251 122.647 122.820 0.131 0.000 1.898 125 A HA -0.289 4.027 4.320 -0.007 0.000 0.216 125 A C 2.036 179.640 177.584 0.032 0.000 1.181 125 A CA 2.114 54.198 52.037 0.080 0.000 0.620 125 A CB -0.758 18.307 19.000 0.109 0.000 0.819 125 A HN 0.637 nan 8.150 nan 0.000 0.442 126 D N -0.288 120.154 120.400 0.069 0.000 2.123 126 D HA -0.175 4.461 4.640 -0.007 0.000 0.196 126 D C 1.253 177.562 176.300 0.015 0.000 0.992 126 D CA 1.643 55.670 54.000 0.045 0.000 0.833 126 D CB -0.089 40.762 40.800 0.085 0.000 0.954 126 D HN 0.369 nan 8.370 nan 0.000 0.455 127 D N -0.454 119.972 120.400 0.043 0.000 2.149 127 D HA -0.075 4.561 4.640 -0.007 0.000 0.201 127 D C 2.235 178.361 176.300 -0.290 0.000 0.972 127 D CA 0.450 54.477 54.000 0.045 0.000 0.835 127 D CB -0.138 40.812 40.800 0.250 0.000 0.966 127 D HN 0.393 nan 8.370 nan 0.000 0.476 128 I N 0.666 120.929 120.570 -0.512 0.000 2.099 128 I HA -0.301 3.865 4.170 -0.007 0.000 0.239 128 I C 2.572 178.469 176.117 -0.367 0.000 1.066 128 I CA 1.086 61.913 61.300 -0.789 0.000 1.324 128 I CB -0.288 37.458 38.000 -0.424 0.000 1.037 128 I HN -0.060 nan 8.210 nan 0.000 0.401 129 M N 0.007 119.500 119.600 -0.179 0.000 2.108 129 M HA -0.221 4.255 4.480 -0.007 0.000 0.261 129 M C 0.892 177.152 176.300 -0.067 0.000 1.066 129 M CA 1.645 56.890 55.300 -0.093 0.000 1.107 129 M CB -0.449 32.122 32.600 -0.049 0.000 1.356 129 M HN 0.176 nan 8.290 nan 0.000 0.406 130 D N 0.077 120.447 120.400 -0.051 0.000 2.342 130 D HA 0.107 4.743 4.640 -0.007 0.000 0.221 130 D C -0.213 176.096 176.300 0.015 0.000 1.101 130 D CA 0.136 54.131 54.000 -0.008 0.000 0.837 130 D CB 0.015 40.825 40.800 0.017 0.000 0.938 130 D HN 0.200 nan 8.370 nan 0.000 0.508 131 K N 0.532 120.929 120.400 -0.004 0.000 3.278 131 K HA -0.139 4.177 4.320 -0.007 0.000 0.270 131 K C 0.671 177.381 176.600 0.183 0.000 0.955 131 K CA 0.420 56.765 56.287 0.096 0.000 0.723 131 K CB -1.538 31.007 32.500 0.076 0.000 1.382 131 K HN 0.254 nan 8.250 nan 0.000 0.461 132 G N 0.741 109.680 108.800 0.231 0.000 2.491 132 G HA2 0.047 4.003 3.960 -0.007 0.000 0.238 132 G HA3 0.047 4.003 3.960 -0.007 0.000 0.238 132 G C 0.653 175.720 174.900 0.279 0.000 1.277 132 G CA -0.389 44.860 45.100 0.248 0.000 0.851 132 G HN 0.466 nan 8.290 nan 0.000 0.573 133 E N 0.231 120.542 120.200 0.184 0.000 2.206 133 E HA 0.136 4.482 4.350 -0.007 0.000 0.195 133 E C 0.177 176.900 176.600 0.205 0.000 0.935 133 E CA 0.210 56.709 56.400 0.163 0.000 0.875 133 E CB 0.363 30.138 29.700 0.126 0.000 0.841 133 E HN 0.358 nan 8.360 nan 0.000 0.477 134 M N 0.771 120.472 119.600 0.167 0.000 2.327 134 M HA 0.359 4.835 4.480 -0.007 0.000 0.298 134 M C -1.484 174.893 176.300 0.128 0.000 1.065 134 M CA -0.524 54.858 55.300 0.137 0.000 0.916 134 M CB 2.218 34.862 32.600 0.074 0.000 1.630 134 M HN -0.225 nan 8.290 nan 0.000 0.442 135 R N 2.080 122.657 120.500 0.128 0.000 2.514 135 R HA 0.623 4.959 4.340 -0.007 0.000 0.296 135 R C -0.656 175.674 176.300 0.049 0.000 1.012 135 R CA -0.254 55.913 56.100 0.112 0.000 0.897 135 R CB 0.909 31.310 30.300 0.170 0.000 1.184 135 R HN 0.716 nan 8.270 nan 0.000 0.440 136 R N 3.429 123.950 120.500 0.035 0.000 3.516 136 R HA -0.326 4.010 4.340 -0.007 0.000 0.271 136 R C -0.423 175.856 176.300 -0.035 0.000 1.098 136 R CA 0.990 57.090 56.100 0.000 0.000 0.732 136 R CB -2.030 28.261 30.300 -0.015 0.000 1.152 136 R HN 1.045 nan 8.270 nan 0.000 0.455 137 N N -1.841 116.844 118.700 -0.025 0.000 2.909 137 N HA -0.194 4.542 4.740 -0.007 0.000 0.242 137 N C -0.857 174.590 175.510 -0.104 0.000 0.975 137 N CA 2.130 55.147 53.050 -0.055 0.000 0.921 137 N CB -0.251 38.206 38.487 -0.050 0.000 1.112 137 N HN 0.495 nan 8.380 nan 0.000 0.581 138 K N -0.200 120.145 120.400 -0.091 0.000 2.267 138 K HA 0.371 4.687 4.320 -0.007 0.000 0.246 138 K C -0.589 176.041 176.600 0.051 0.000 0.954 138 K CA -0.729 55.499 56.287 -0.098 0.000 0.824 138 K CB 1.136 33.523 32.500 -0.188 0.000 1.167 138 K HN 0.034 nan 8.250 nan 0.000 0.431 139 Y N 0.632 121.034 120.300 0.170 0.000 2.810 139 Y HA -0.154 4.396 4.550 0.001 0.000 0.332 139 Y C 0.708 176.766 175.900 0.263 0.000 1.243 139 Y CA -0.700 57.494 58.100 0.157 0.000 1.537 139 Y CB 0.106 38.627 38.460 0.101 0.000 1.265 139 Y HN 0.445 nan 8.280 nan 0.000 0.572 140 C N 4.445 123.962 119.300 0.362 0.000 2.634 140 C HA -0.213 4.243 4.460 -0.007 0.000 0.417 140 C C 2.016 177.213 174.990 0.345 0.000 1.334 140 C CA -0.867 58.381 59.018 0.383 0.000 1.829 140 C CB -0.243 27.732 27.740 0.392 0.000 2.665 140 C HN 1.104 nan 8.230 nan 0.000 0.614 141 W N 2.268 123.714 121.300 0.244 0.000 2.318 141 W HA -0.225 4.435 4.660 -0.001 0.000 0.313 141 W C 2.154 178.694 176.519 0.035 0.000 1.221 141 W CA 2.292 59.681 57.345 0.074 0.000 1.266 141 W CB -0.499 29.036 29.460 0.125 0.000 1.150 141 W HN 1.014 nan 8.180 nan 0.000 0.496 142 Y N -0.012 120.356 120.300 0.114 0.000 2.483 142 Y HA -0.113 4.427 4.550 -0.016 0.000 0.291 142 Y C 1.992 177.841 175.900 -0.085 0.000 1.143 142 Y CA 1.444 59.535 58.100 -0.014 0.000 1.289 142 Y CB -1.207 37.299 38.460 0.076 0.000 0.983 142 Y HN -0.108 nan 8.280 nan 0.000 0.556 143 L N 0.568 121.325 121.223 -0.776 0.000 2.375 143 L HA 0.096 4.432 4.340 -0.007 0.000 0.215 143 L C 0.717 177.328 176.870 -0.432 0.000 1.108 143 L CA -0.091 54.333 54.840 -0.694 0.000 0.830 143 L CB -0.110 41.562 42.059 -0.645 0.000 0.959 143 L HN 0.165 nan 8.230 nan 0.000 0.457 144 L N 0.957 121.937 121.223 -0.404 0.000 2.499 144 L HA -0.026 4.310 4.340 -0.007 0.000 0.273 144 L C 1.433 178.109 176.870 -0.324 0.000 1.195 144 L CA -0.287 54.328 54.840 -0.375 0.000 0.882 144 L CB 0.389 42.150 42.059 -0.497 0.000 1.133 144 L HN 0.044 nan 8.230 nan 0.000 0.483 145 K N 1.370 121.620 120.400 -0.250 0.000 2.209 145 K HA -0.126 4.190 4.320 -0.007 0.000 0.204 145 K C 1.122 177.619 176.600 -0.171 0.000 1.048 145 K CA 1.016 57.191 56.287 -0.187 0.000 0.940 145 K CB -0.117 32.294 32.500 -0.147 0.000 0.729 145 K HN 0.547 nan 8.250 nan 0.000 0.451 146 D N 0.010 120.291 120.400 -0.198 0.000 2.347 146 D HA -0.040 4.596 4.640 -0.007 0.000 0.215 146 D C 1.473 177.659 176.300 -0.189 0.000 0.976 146 D CA 0.414 54.315 54.000 -0.165 0.000 0.884 146 D CB 0.548 41.256 40.800 -0.153 0.000 0.915 146 D HN -0.068 nan 8.370 nan 0.000 0.526 147 V N -0.455 119.272 119.914 -0.312 0.000 3.430 147 V HA 0.131 4.247 4.120 -0.007 0.000 0.211 147 V C 0.380 176.349 176.094 -0.209 0.000 1.173 147 V CA -0.151 61.932 62.300 -0.361 0.000 1.310 147 V CB 0.017 31.272 31.823 -0.947 0.000 1.361 147 V HN 0.065 nan 8.190 nan 0.000 0.512 148 E N -0.598 119.469 120.200 -0.222 0.000 9.197 148 E HA -0.217 4.129 4.350 -0.007 0.000 0.478 148 E C 0.675 177.290 176.600 0.026 0.000 1.409 148 E CA 0.527 56.873 56.400 -0.090 0.000 2.454 148 E CB -0.907 28.752 29.700 -0.067 0.000 1.029 148 E HN 0.431 nan 8.360 nan 0.000 0.289 149 T N 0.374 114.994 114.554 0.109 0.000 2.833 149 T HA -0.210 4.136 4.350 -0.007 0.000 0.269 149 T C 1.688 176.449 174.700 0.102 0.000 1.054 149 T CA 1.883 64.075 62.100 0.153 0.000 1.135 149 T CB -0.214 68.736 68.868 0.137 0.000 0.869 149 T HN 0.435 nan 8.240 nan 0.000 0.466 150 K N 1.148 121.586 120.400 0.063 0.000 2.097 150 K HA -0.048 4.268 4.320 -0.007 0.000 0.205 150 K C 1.891 178.534 176.600 0.072 0.000 1.050 150 K CA 1.311 57.630 56.287 0.053 0.000 0.938 150 K CB -0.166 32.348 32.500 0.024 0.000 0.718 150 K HN 0.176 nan 8.250 nan 0.000 0.442 151 N N 1.300 120.043 118.700 0.072 0.000 2.251 151 N HA -0.007 4.729 4.740 -0.007 0.000 0.181 151 N C 2.012 177.674 175.510 0.253 0.000 1.019 151 N CA 1.258 54.386 53.050 0.131 0.000 0.862 151 N CB -0.254 38.294 38.487 0.101 0.000 0.992 151 N HN 0.349 nan 8.380 nan 0.000 0.429 152 A N 1.465 124.430 122.820 0.241 0.000 1.917 152 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 152 A C 2.481 180.227 177.584 0.271 0.000 1.182 152 A CA 2.309 54.562 52.037 0.361 0.000 0.633 152 A CB -1.068 18.149 19.000 0.362 0.000 0.819 152 A HN 0.223 nan 8.150 nan 0.000 0.448 153 V N -1.331 118.693 119.914 0.183 0.000 2.343 153 V HA -0.241 3.875 4.120 -0.007 0.000 0.247 153 V C 2.051 178.238 176.094 0.155 0.000 1.051 153 V CA 2.717 65.101 62.300 0.140 0.000 1.036 153 V CB -1.307 30.573 31.823 0.096 0.000 0.654 153 V HN 0.520 nan 8.190 nan 0.000 0.451 154 N N 1.117 119.922 118.700 0.174 0.000 2.166 154 N HA -0.161 4.575 4.740 -0.007 0.000 0.186 154 N C 1.470 177.128 175.510 0.247 0.000 1.019 154 N CA 1.842 55.007 53.050 0.191 0.000 0.856 154 N CB -0.401 38.196 38.487 0.183 0.000 0.993 154 N HN 0.603 nan 8.380 nan 0.000 0.426 155 D N -0.715 119.867 120.400 0.304 0.000 2.149 155 D HA -0.059 4.577 4.640 -0.007 0.000 0.201 155 D C 2.013 178.421 176.300 0.180 0.000 0.972 155 D CA 0.445 54.647 54.000 0.336 0.000 0.835 155 D CB -0.314 40.769 40.800 0.471 0.000 0.966 155 D HN 0.052 nan 8.370 nan 0.000 0.476 156 V N 1.108 121.118 119.914 0.161 0.000 2.282 156 V HA -0.246 3.870 4.120 -0.007 0.000 0.249 156 V C 2.625 178.787 176.094 0.114 0.000 1.057 156 V CA 1.295 63.657 62.300 0.103 0.000 1.032 156 V CB -0.484 31.404 31.823 0.108 0.000 0.645 156 V HN 0.216 nan 8.190 nan 0.000 0.447 157 L N -1.067 120.241 121.223 0.143 0.000 2.083 157 L HA -0.200 4.136 4.340 -0.007 0.000 0.209 157 L C 2.406 179.387 176.870 0.185 0.000 1.083 157 L CA 1.439 56.384 54.840 0.175 0.000 0.752 157 L CB -0.473 41.682 42.059 0.159 0.000 0.899 157 L HN 0.340 nan 8.230 nan 0.000 0.433 158 L N -0.364 120.960 121.223 0.169 0.000 1.994 158 L HA -0.238 4.098 4.340 -0.007 0.000 0.208 158 L C 2.450 179.325 176.870 0.007 0.000 1.071 158 L CA 1.547 56.469 54.840 0.136 0.000 0.745 158 L CB -0.206 41.969 42.059 0.195 0.000 0.892 158 L HN 0.089 nan 8.230 nan 0.000 0.431 159 L N -1.513 119.669 121.223 -0.068 0.000 1.990 159 L HA -0.308 4.028 4.340 -0.007 0.000 0.213 159 L C 2.554 179.362 176.870 -0.103 0.000 1.072 159 L CA 1.882 56.595 54.840 -0.210 0.000 0.755 159 L CB -0.858 41.062 42.059 -0.231 0.000 0.889 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 Y N 0.886 121.118 120.300 -0.113 0.000 2.165 160 Y HA -0.257 4.290 4.550 -0.006 0.000 0.286 160 Y C 2.500 178.422 175.900 0.038 0.000 1.155 160 Y CA 1.684 59.747 58.100 -0.061 0.000 1.164 160 Y CB -0.326 38.131 38.460 -0.005 0.000 0.978 160 Y HN 0.224 nan 8.280 nan 0.000 0.513 161 N N -0.403 118.296 118.700 -0.003 0.000 2.331 161 N HA -0.133 4.603 4.740 -0.007 0.000 0.180 161 N C 2.038 177.491 175.510 -0.096 0.000 1.019 161 N CA 1.230 54.279 53.050 -0.002 0.000 0.881 161 N CB -0.241 38.318 38.487 0.119 0.000 0.972 161 N HN 0.517 nan 8.380 nan 0.000 0.435 162 S N 1.308 116.823 115.700 -0.309 0.000 2.382 162 S HA -0.067 4.399 4.470 -0.007 0.000 0.228 162 S C 2.080 176.416 174.600 -0.441 0.000 1.027 162 S CA 0.421 58.200 58.200 -0.702 0.000 0.991 162 S CB -0.590 61.853 63.200 -1.261 0.000 0.823 162 S HN 0.205 nan 8.310 nan 0.000 0.469 163 I N 0.398 120.704 120.570 -0.439 0.000 2.113 163 I HA -0.284 3.882 4.170 -0.007 0.000 0.242 163 I C 2.396 178.122 176.117 -0.651 0.000 1.057 163 I CA 2.195 63.122 61.300 -0.621 0.000 1.314 163 I CB -0.617 36.818 38.000 -0.941 0.000 1.022 163 I HN 0.296 nan 8.210 nan 0.000 0.408 164 Y N 0.357 120.434 120.300 -0.372 0.000 2.373 164 Y HA -0.186 4.359 4.550 -0.007 0.000 0.293 164 Y C 2.454 178.286 175.900 -0.114 0.000 1.129 164 Y CA 1.085 59.029 58.100 -0.259 0.000 1.226 164 Y CB -0.426 37.885 38.460 -0.249 0.000 1.000 164 Y HN 0.061 nan 8.280 nan 0.000 0.549 165 K N 1.076 121.488 120.400 0.021 0.000 2.002 165 K HA -0.126 4.190 4.320 -0.007 0.000 0.209 165 K C 1.800 178.410 176.600 0.017 0.000 1.048 165 K CA 1.508 57.802 56.287 0.012 0.000 0.930 165 K CB -0.828 31.706 32.500 0.057 0.000 0.714 165 K HN 0.316 nan 8.250 nan 0.000 0.438 166 L N 0.385 121.617 121.223 0.015 0.000 2.046 166 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 166 L C 2.344 179.313 176.870 0.166 0.000 1.077 166 L CA 1.251 56.167 54.840 0.127 0.000 0.747 166 L CB -0.344 41.763 42.059 0.079 0.000 0.896 166 L HN 0.197 nan 8.230 nan 0.000 0.432 167 I N -0.517 120.070 120.570 0.028 0.000 2.361 167 I HA -0.297 3.869 4.170 -0.007 0.000 0.251 167 I C 2.531 178.792 176.117 0.241 0.000 1.133 167 I CA 1.312 62.675 61.300 0.105 0.000 1.413 167 I CB -0.387 37.599 38.000 -0.024 0.000 1.073 167 I HN 0.395 nan 8.210 nan 0.000 0.424 168 E N 1.833 122.151 120.200 0.197 0.000 2.047 168 E HA -0.196 4.150 4.350 -0.007 0.000 0.191 168 E C 2.378 178.931 176.600 -0.078 0.000 0.987 168 E CA 1.144 57.597 56.400 0.087 0.000 0.799 168 E CB 0.003 29.768 29.700 0.107 0.000 0.752 168 E HN 0.430 nan 8.360 nan 0.000 0.449 169 I N -0.020 120.493 120.570 -0.095 0.000 2.194 169 I HA -0.297 3.869 4.170 -0.007 0.000 0.246 169 I C 1.686 177.546 176.117 -0.428 0.000 1.093 169 I CA 1.437 62.556 61.300 -0.301 0.000 1.355 169 I CB -0.179 37.571 38.000 -0.416 0.000 1.046 169 I HN 0.233 nan 8.210 nan 0.000 0.413 170 Y N -1.161 119.154 120.300 0.024 0.000 2.507 170 Y HA 0.190 4.736 4.550 -0.007 0.000 0.263 170 Y C 1.177 177.081 175.900 0.006 0.000 1.093 170 Y CA 0.114 58.240 58.100 0.044 0.000 1.285 170 Y CB 0.457 38.977 38.460 0.100 0.000 1.115 170 Y HN -0.001 nan 8.280 nan 0.000 0.533 171 L N -0.370 120.903 121.223 0.082 0.000 3.429 171 L HA 0.239 4.575 4.340 -0.007 0.000 0.311 171 L C 1.835 178.551 176.870 -0.256 0.000 1.274 171 L CA -0.040 54.817 54.840 0.028 0.000 1.037 171 L CB 0.105 42.264 42.059 0.167 0.000 1.433 171 L HN 0.009 nan 8.230 nan 0.000 0.614 172 R N -0.346 119.848 120.500 -0.511 0.000 2.127 172 R HA -0.129 4.207 4.340 -0.007 0.000 0.238 172 R C 0.801 176.742 176.300 -0.598 0.000 1.134 172 R CA 2.199 57.678 56.100 -1.036 0.000 0.975 172 R CB -0.577 29.345 30.300 -0.630 0.000 0.865 172 R HN 0.418 nan 8.270 nan 0.000 0.447 173 N N 0.127 118.666 118.700 -0.269 0.000 2.280 173 N HA 0.025 4.761 4.740 -0.007 0.000 0.192 173 N C -0.483 175.001 175.510 -0.043 0.000 1.109 173 N CA -0.264 52.712 53.050 -0.123 0.000 0.855 173 N CB 0.346 38.785 38.487 -0.080 0.000 0.974 173 N HN 0.154 nan 8.380 nan 0.000 0.482 174 E N 0.640 120.828 120.200 -0.021 0.000 2.398 174 E HA -0.031 4.315 4.350 -0.007 0.000 0.263 174 E C 0.906 177.563 176.600 0.094 0.000 1.046 174 E CA 0.089 56.520 56.400 0.052 0.000 0.908 174 E CB 1.213 30.965 29.700 0.086 0.000 0.963 174 E HN 0.174 nan 8.360 nan 0.000 0.431 175 S N 0.827 116.579 115.700 0.086 0.000 2.489 175 S HA -0.110 4.356 4.470 -0.007 0.000 0.228 175 S C 1.801 176.467 174.600 0.111 0.000 0.995 175 S CA 0.784 59.039 58.200 0.091 0.000 0.934 175 S CB -0.385 62.853 63.200 0.064 0.000 0.771 175 S HN 0.650 nan 8.310 nan 0.000 0.522 176 C N -0.570 118.804 119.300 0.123 0.000 2.626 176 C HA 0.362 4.818 4.460 -0.007 0.000 0.266 176 C C 2.057 177.139 174.990 0.154 0.000 1.317 176 C CA -0.423 58.665 59.018 0.117 0.000 1.716 176 C CB -2.350 25.454 27.740 0.107 0.000 1.819 176 C HN 0.556 nan 8.230 nan 0.000 0.578 177 Y N 2.761 123.091 120.300 0.052 0.000 2.069 177 Y HA -0.193 4.353 4.550 -0.007 0.000 0.278 177 Y C 2.316 178.258 175.900 0.070 0.000 1.175 177 Y CA 2.341 60.476 58.100 0.058 0.000 1.134 177 Y CB -0.692 37.796 38.460 0.047 0.000 0.965 177 Y HN 0.235 nan 8.280 nan 0.000 0.498 178 V N 0.569 120.454 119.914 -0.047 0.000 2.427 178 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 178 V C 2.064 178.121 176.094 -0.061 0.000 1.051 178 V CA 2.116 64.337 62.300 -0.133 0.000 1.048 178 V CB -0.660 31.154 31.823 -0.015 0.000 0.666 178 V HN 0.399 nan 8.190 nan 0.000 0.456 179 D N -0.071 120.327 120.400 -0.004 0.000 2.178 179 D HA -0.117 4.519 4.640 -0.007 0.000 0.201 179 D C 2.122 178.438 176.300 0.027 0.000 0.980 179 D CA 1.131 55.133 54.000 0.005 0.000 0.842 179 D CB -0.010 40.789 40.800 -0.001 0.000 0.948 179 D HN 0.344 nan 8.370 nan 0.000 0.472 180 V N 2.179 122.121 119.914 0.046 0.000 2.346 180 V HA -0.153 3.963 4.120 -0.007 0.000 0.244 180 V C 2.545 178.760 176.094 0.203 0.000 1.037 180 V CA 1.048 63.421 62.300 0.123 0.000 1.029 180 V CB -0.425 31.489 31.823 0.151 0.000 0.663 180 V HN 0.262 nan 8.190 nan 0.000 0.454 181 I N 0.040 120.647 120.570 0.062 0.000 2.394 181 I HA -0.122 4.044 4.170 -0.007 0.000 0.251 181 I C 2.377 178.646 176.117 0.253 0.000 1.136 181 I CA 1.878 63.281 61.300 0.172 0.000 1.425 181 I CB -0.778 37.226 38.000 0.007 0.000 1.079 181 I HN 0.184 nan 8.210 nan 0.000 0.425 182 A N 1.932 124.826 122.820 0.123 0.000 1.908 182 A HA -0.164 4.152 4.320 -0.007 0.000 0.218 182 A C 2.324 180.008 177.584 0.167 0.000 1.181 182 A CA 2.658 54.767 52.037 0.119 0.000 0.627 182 A CB -1.332 17.702 19.000 0.056 0.000 0.818 182 A HN 0.583 nan 8.150 nan 0.000 0.445 183 T N -0.976 113.673 114.554 0.158 0.000 2.857 183 T HA -0.046 4.300 4.350 -0.007 0.000 0.266 183 T C 1.559 176.346 174.700 0.146 0.000 1.048 183 T CA 1.319 63.494 62.100 0.124 0.000 1.139 183 T CB -0.403 68.469 68.868 0.007 0.000 0.874 183 T HN 0.380 nan 8.240 nan 0.000 0.455 184 F N 1.498 121.539 119.950 0.152 0.000 2.075 184 F HA -0.034 4.489 4.527 -0.007 0.000 0.297 184 F C 2.773 178.765 175.800 0.320 0.000 1.113 184 F CA 1.247 59.366 58.000 0.198 0.000 1.218 184 F CB -0.230 38.811 39.000 0.069 0.000 0.984 184 F HN -0.062 nan 8.300 nan 0.000 0.472 185 R N 0.460 121.279 120.500 0.532 0.000 2.091 185 R HA -0.190 4.146 4.340 -0.007 0.000 0.238 185 R C 1.650 178.118 176.300 0.280 0.000 1.136 185 R CA 2.184 58.527 56.100 0.406 0.000 0.959 185 R CB -0.491 29.949 30.300 0.234 0.000 0.856 185 R HN 0.216 nan 8.270 nan 0.000 0.437 186 D N -0.099 120.431 120.400 0.218 0.000 2.162 186 D HA -0.033 4.603 4.640 -0.007 0.000 0.203 186 D C 1.658 178.025 176.300 0.113 0.000 0.967 186 D CA 1.327 55.407 54.000 0.133 0.000 0.840 186 D CB -0.141 40.724 40.800 0.108 0.000 0.972 186 D HN 0.355 nan 8.370 nan 0.000 0.482 187 A N 0.158 123.099 122.820 0.201 0.000 1.969 187 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 187 A C 2.269 180.024 177.584 0.285 0.000 1.169 187 A CA 1.638 53.825 52.037 0.250 0.000 0.635 187 A CB -0.629 18.573 19.000 0.338 0.000 0.810 187 A HN 0.178 nan 8.150 nan 0.000 0.445 188 T N 0.473 115.237 114.554 0.350 0.000 2.732 188 T HA -0.051 4.295 4.350 -0.007 0.000 0.261 188 T C 1.828 176.642 174.700 0.190 0.000 1.040 188 T CA 1.340 63.693 62.100 0.421 0.000 1.145 188 T CB -0.408 68.774 68.868 0.524 0.000 0.866 188 T HN 0.351 nan 8.240 nan 0.000 0.427 189 L N 0.770 122.076 121.223 0.138 0.000 2.051 189 L HA -0.196 4.140 4.340 -0.007 0.000 0.214 189 L C 2.799 179.679 176.870 0.016 0.000 1.076 189 L CA 1.363 56.234 54.840 0.053 0.000 0.758 189 L CB -0.516 41.568 42.059 0.041 0.000 0.890 189 L HN 0.148 nan 8.230 nan 0.000 0.433 190 K N -0.545 119.857 120.400 0.004 0.000 2.026 190 K HA -0.133 4.183 4.320 -0.007 0.000 0.208 190 K C 2.107 178.747 176.600 0.066 0.000 1.048 190 K CA 1.977 58.267 56.287 0.005 0.000 0.929 190 K CB -0.707 31.638 32.500 -0.259 0.000 0.713 190 K HN 0.349 nan 8.250 nan 0.000 0.439 191 T N 2.227 116.789 114.554 0.015 0.000 2.684 191 T HA -0.108 4.238 4.350 -0.007 0.000 0.267 191 T C 2.128 176.710 174.700 -0.197 0.000 1.036 191 T CA 1.224 63.241 62.100 -0.139 0.000 1.148 191 T CB -0.263 68.291 68.868 -0.523 0.000 0.863 191 T HN 0.124 nan 8.240 nan 0.000 0.436 192 I N 0.317 120.793 120.570 -0.158 0.000 2.163 192 I HA -0.172 3.994 4.170 -0.007 0.000 0.243 192 I C 2.180 178.281 176.117 -0.027 0.000 1.085 192 I CA 1.144 62.388 61.300 -0.093 0.000 1.347 192 I CB -0.372 37.600 38.000 -0.047 0.000 1.044 192 I HN 0.139 nan 8.210 nan 0.000 0.408 193 I N 0.996 121.555 120.570 -0.019 0.000 2.286 193 I HA -0.206 3.960 4.170 -0.007 0.000 0.248 193 I C 2.538 178.672 176.117 0.027 0.000 1.115 193 I CA 1.692 62.982 61.300 -0.017 0.000 1.392 193 I CB -1.164 36.784 38.000 -0.086 0.000 1.065 193 I HN 0.201 nan 8.210 nan 0.000 0.418 194 G N -0.580 108.250 108.800 0.049 0.000 2.440 194 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.218 194 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.218 194 G C 1.555 176.468 174.900 0.021 0.000 1.154 194 G CA 0.419 45.561 45.100 0.070 0.000 0.767 194 G HN 0.328 nan 8.290 nan 0.000 0.552 195 Q N -0.202 119.593 119.800 -0.009 0.000 2.119 195 Q HA -0.095 4.241 4.340 -0.007 0.000 0.201 195 Q C 2.183 178.188 176.000 0.009 0.000 0.972 195 Q CA 1.605 57.395 55.803 -0.023 0.000 0.847 195 Q CB -0.513 28.186 28.738 -0.065 0.000 0.903 195 Q HN 0.797 nan 8.270 nan 0.000 0.433 196 H N 0.811 119.859 119.070 -0.036 0.000 2.319 196 H HA -0.068 4.484 4.556 -0.007 0.000 0.299 196 H C 2.041 177.375 175.328 0.009 0.000 1.092 196 H CA 1.636 57.679 56.048 -0.009 0.000 1.302 196 H CB -0.164 29.596 29.762 -0.002 0.000 1.373 196 H HN 0.090 nan 8.280 nan 0.000 0.497 197 L N 0.244 121.463 121.223 -0.007 0.000 2.017 197 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 197 L C 2.553 179.349 176.870 -0.124 0.000 1.073 197 L CA 1.639 56.437 54.840 -0.070 0.000 0.745 197 L CB -0.644 41.397 42.059 -0.030 0.000 0.894 197 L HN 0.485 nan 8.230 nan 0.000 0.432 198 D N -0.281 120.064 120.400 -0.092 0.000 2.172 198 D HA -0.228 4.408 4.640 -0.007 0.000 0.196 198 D C 1.714 177.946 176.300 -0.113 0.000 0.999 198 D CA 1.949 55.891 54.000 -0.096 0.000 0.856 198 D CB 0.184 40.955 40.800 -0.049 0.000 0.934 198 D HN 0.259 nan 8.370 nan 0.000 0.453 199 T N -0.447 114.030 114.554 -0.128 0.000 3.065 199 T HA 0.085 4.431 4.350 -0.007 0.000 0.252 199 T C 1.159 175.763 174.700 -0.160 0.000 1.099 199 T CA 0.163 62.190 62.100 -0.120 0.000 1.063 199 T CB 0.226 69.033 68.868 -0.101 0.000 0.948 199 T HN 0.177 nan 8.240 nan 0.000 0.506 200 N N -0.181 118.391 118.700 -0.212 0.000 2.067 200 N HA 0.182 4.918 4.740 -0.007 0.000 0.227 200 N C 1.148 176.628 175.510 -0.049 0.000 1.348 200 N CA -0.049 52.874 53.050 -0.211 0.000 0.879 200 N CB 0.448 38.691 38.487 -0.406 0.000 1.109 200 N HN 0.174 nan 8.380 nan 0.000 0.501 201 I N 0.513 121.030 120.570 -0.089 0.000 2.399 201 I HA -0.156 4.010 4.170 -0.007 0.000 0.254 201 I C 0.730 176.861 176.117 0.023 0.000 1.146 201 I CA 1.453 62.706 61.300 -0.078 0.000 1.412 201 I CB -0.030 37.770 38.000 -0.334 0.000 1.076 201 I HN -0.045 nan 8.210 nan 0.000 0.432 202 F N -0.451 119.517 119.950 0.029 0.000 2.678 202 F HA 0.319 4.841 4.527 -0.009 0.000 0.305 202 F C 1.579 177.365 175.800 -0.023 0.000 1.090 202 F CA -0.299 57.704 58.000 0.005 0.000 1.272 202 F CB -1.215 37.787 39.000 0.003 0.000 1.060 202 F HN -0.023 nan 8.300 nan 0.000 0.576 203 S N -0.218 115.532 115.700 0.084 0.000 2.584 203 S HA 0.006 4.472 4.470 -0.007 0.000 0.270 203 S C 1.135 175.690 174.600 -0.074 0.000 1.346 203 S CA -0.432 57.730 58.200 -0.063 0.000 1.018 203 S CB 0.989 64.046 63.200 -0.239 0.000 0.899 203 S HN 0.121 nan 8.310 nan 0.000 0.542 204 D N 1.536 121.888 120.400 -0.079 0.000 2.117 204 D HA -0.130 4.506 4.640 -0.007 0.000 0.197 204 D C 2.010 178.274 176.300 -0.059 0.000 0.987 204 D CA 1.698 55.670 54.000 -0.046 0.000 0.829 204 D CB -0.283 40.493 40.800 -0.039 0.000 0.961 204 D HN 0.893 nan 8.370 nan 0.000 0.460 205 K N -0.247 120.056 120.400 -0.162 0.000 2.360 205 K HA -0.177 4.139 4.320 -0.007 0.000 0.201 205 K C 1.493 178.114 176.600 0.035 0.000 1.046 205 K CA 1.257 57.460 56.287 -0.140 0.000 0.940 205 K CB -0.363 31.990 32.500 -0.245 0.000 0.748 205 K HN 0.371 nan 8.250 nan 0.000 0.465 206 Y N 1.019 121.334 120.300 0.024 0.000 2.559 206 Y HA 0.183 4.730 4.550 -0.004 0.000 0.279 206 Y C 1.301 177.217 175.900 0.027 0.000 1.117 206 Y CA -1.011 57.104 58.100 0.025 0.000 1.263 206 Y CB 0.540 39.012 38.460 0.021 0.000 1.230 206 Y HN -0.066 nan 8.280 nan 0.000 0.528 213 I N 1.819 122.407 120.570 0.031 0.000 2.845 213 I HA 0.211 4.377 4.170 -0.007 0.000 0.296 213 I C 0.533 176.654 176.117 0.007 0.000 1.216 213 I CA -0.203 61.104 61.300 0.013 0.000 1.438 213 I CB 0.886 38.898 38.000 0.020 0.000 1.342 213 I HN 0.732 nan 8.210 nan 0.000 0.577 214 D N 4.418 124.817 120.400 -0.002 0.000 2.396 214 D HA 0.320 4.956 4.640 -0.007 0.000 0.225 214 D C 0.761 177.059 176.300 -0.002 0.000 1.121 214 D CA -0.477 53.522 54.000 -0.002 0.000 0.853 214 D CB 1.495 42.292 40.800 -0.006 0.000 1.043 214 D HN 0.438 nan 8.370 nan 0.000 0.500 215 V N 1.579 121.494 119.914 0.001 0.000 3.633 215 V HA 0.246 4.362 4.120 -0.007 0.000 0.283 215 V C 0.774 176.869 176.094 0.001 0.000 1.305 215 V CA 0.158 62.459 62.300 0.002 0.000 1.153 215 V CB -0.228 31.598 31.823 0.004 0.000 0.950 215 V HN 0.317 nan 8.190 nan 0.000 0.432 216 N N 1.057 119.757 118.700 -0.000 0.000 2.227 216 N HA 0.134 4.870 4.740 -0.007 0.000 0.196 216 N C 0.236 175.745 175.510 -0.002 0.000 1.142 216 N CA 0.190 53.239 53.050 -0.001 0.000 0.887 216 N CB 0.187 38.674 38.487 -0.000 0.000 1.022 216 N HN 0.534 nan 8.380 nan 0.000 0.500 217 N N 1.597 120.294 118.700 -0.004 0.000 2.462 217 N HA 0.165 4.901 4.740 -0.007 0.000 0.242 217 N C 0.579 176.085 175.510 -0.006 0.000 1.010 217 N CA -0.189 52.858 53.050 -0.006 0.000 0.939 217 N CB 0.391 38.873 38.487 -0.008 0.000 1.127 217 N HN 0.181 nan 8.380 nan 0.000 0.509 218 I N -0.316 120.251 120.570 -0.005 0.000 4.240 218 I HA 0.464 4.630 4.170 -0.007 0.000 0.331 218 I C 0.110 176.224 176.117 -0.005 0.000 1.381 218 I CA -0.153 61.145 61.300 -0.005 0.000 1.136 218 I CB 0.319 38.317 38.000 -0.003 0.000 1.137 218 I HN 0.115 nan 8.210 nan 0.000 0.411 219 N N 0.871 119.568 118.700 -0.006 0.000 2.317 219 N HA 0.237 4.973 4.740 -0.007 0.000 0.199 219 N C 0.152 175.658 175.510 -0.007 0.000 1.145 219 N CA 0.444 53.490 53.050 -0.006 0.000 0.882 219 N CB 1.534 40.018 38.487 -0.005 0.000 1.113 219 N HN 0.128 nan 8.380 nan 0.000 0.486 220 V N 4.135 124.044 119.914 -0.008 0.000 2.277 220 V HA 0.341 4.457 4.120 -0.007 0.000 0.269 220 V C -2.202 173.886 176.094 -0.011 0.000 1.036 220 V CA -1.485 60.810 62.300 -0.009 0.000 0.821 220 V CB 0.822 32.641 31.823 -0.008 0.000 1.052 220 V HN -0.019 nan 8.190 nan 0.000 0.462 221 P HA 0.175 nan 4.420 nan 0.000 0.271 221 P C -0.050 177.241 177.300 -0.014 0.000 1.216 221 P CA -0.241 62.851 63.100 -0.012 0.000 0.771 221 P CB 0.687 32.380 31.700 -0.011 0.000 0.864 222 E N 1.543 121.733 120.200 -0.017 0.000 2.384 222 E HA 0.286 4.632 4.350 -0.007 0.000 0.266 222 E C -0.153 176.439 176.600 -0.013 0.000 1.012 222 E CA -0.316 56.074 56.400 -0.018 0.000 0.901 222 E CB 0.282 29.968 29.700 -0.024 0.000 0.967 222 E HN 0.501 nan 8.360 nan 0.000 0.435 223 Q N 4.465 124.257 119.800 -0.012 0.000 2.296 223 Q HA 0.319 4.655 4.340 -0.007 0.000 0.257 223 Q C -2.470 173.526 176.000 -0.007 0.000 0.942 223 Q CA -1.901 53.896 55.803 -0.011 0.000 0.939 223 Q CB 0.354 29.085 28.738 -0.012 0.000 1.198 223 Q HN 0.436 nan 8.270 nan 0.000 0.429 224 P HA 0.352 nan 4.420 nan 0.000 0.271 224 P C -0.853 176.448 177.300 0.002 0.000 1.226 224 P CA -0.119 62.989 63.100 0.014 0.000 0.765 224 P CB 1.143 32.856 31.700 0.023 0.000 0.835 225 V N 5.137 125.042 119.914 -0.015 0.000 2.925 225 V HA 0.485 4.601 4.120 -0.007 0.000 0.311 225 V C -0.314 175.653 176.094 -0.212 0.000 1.104 225 V CA -1.368 60.888 62.300 -0.074 0.000 0.954 225 V CB 1.929 33.712 31.823 -0.066 0.000 1.022 225 V HN 0.483 nan 8.190 nan 0.000 0.427 226 I N 1.919 122.246 120.570 -0.406 0.000 2.634 226 I HA 0.502 4.668 4.170 -0.007 0.000 0.284 226 I C -0.429 175.263 176.117 -0.708 0.000 1.124 226 I CA 0.085 60.753 61.300 -1.054 0.000 1.417 226 I CB 0.853 38.235 38.000 -1.030 0.000 1.396 226 I HN 0.649 nan 8.210 nan 0.000 0.571 227 D N 5.477 125.420 120.400 -0.762 0.000 2.392 227 D HA 0.350 4.986 4.640 -0.007 0.000 0.228 227 D C 0.618 176.784 176.300 -0.223 0.000 1.074 227 D CA -0.517 53.347 54.000 -0.226 0.000 0.838 227 D CB 1.261 42.103 40.800 0.071 0.000 1.067 227 D HN 0.625 nan 8.370 nan 0.000 0.511 228 I N 2.763 123.196 120.570 -0.228 0.000 2.676 228 I HA -0.156 4.010 4.170 -0.007 0.000 0.259 228 I C 1.614 177.639 176.117 -0.152 0.000 1.194 228 I CA 0.176 61.309 61.300 -0.279 0.000 1.473 228 I CB -0.112 37.801 38.000 -0.144 0.000 1.096 228 I HN 0.369 nan 8.210 nan 0.000 0.443 229 N N 0.730 119.392 118.700 -0.063 0.000 2.443 229 N HA -0.097 4.639 4.740 -0.007 0.000 0.184 229 N C 1.499 177.002 175.510 -0.012 0.000 1.037 229 N CA 1.114 54.149 53.050 -0.025 0.000 0.896 229 N CB -0.002 38.486 38.487 0.001 0.000 0.959 229 N HN 0.342 nan 8.380 nan 0.000 0.442 230 M N -0.045 119.570 119.600 0.024 0.000 2.371 230 M HA 0.229 4.705 4.480 -0.007 0.000 0.246 230 M C 0.307 176.601 176.300 -0.009 0.000 1.103 230 M CA 0.086 55.415 55.300 0.048 0.000 1.010 230 M CB 0.096 32.779 32.600 0.138 0.000 1.457 230 M HN -0.068 nan 8.290 nan 0.000 0.486 231 I N 2.818 123.321 120.570 -0.111 0.000 2.206 231 I HA 0.061 4.227 4.170 -0.007 0.000 0.292 231 I C -0.303 175.637 176.117 -0.296 0.000 1.156 231 I CA -0.323 60.813 61.300 -0.273 0.000 1.356 231 I CB -0.920 36.710 38.000 -0.617 0.000 1.494 231 I HN 0.278 nan 8.210 nan 0.000 0.601 232 N N 1.833 120.389 118.700 -0.240 0.000 2.610 232 N HA 0.354 5.090 4.740 -0.007 0.000 0.264 232 N C -0.143 175.256 175.510 -0.184 0.000 1.348 232 N CA -0.847 52.055 53.050 -0.247 0.000 0.819 232 N CB 0.745 39.181 38.487 -0.085 0.000 1.521 232 N HN -0.095 nan 8.380 nan 0.000 0.497 233 F N -0.246 119.714 119.950 0.016 0.000 2.407 233 F HA 0.268 4.791 4.527 -0.006 0.000 0.299 233 F C 2.319 178.210 175.800 0.153 0.000 1.097 233 F CA 1.149 59.203 58.000 0.091 0.000 1.422 233 F CB -0.407 38.633 39.000 0.067 0.000 1.067 233 F HN 0.819 nan 8.300 nan 0.000 0.539 234 G N -0.102 108.847 108.800 0.248 0.000 2.418 234 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.217 234 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.217 234 G C 1.855 176.837 174.900 0.137 0.000 1.158 234 G CA 1.140 46.344 45.100 0.174 0.000 0.771 234 G HN 0.225 nan 8.290 nan 0.000 0.545 235 V N -0.063 119.912 119.914 0.102 0.000 2.261 235 V HA -0.218 3.898 4.120 -0.007 0.000 0.246 235 V C 2.281 178.435 176.094 0.101 0.000 1.047 235 V CA 1.865 64.204 62.300 0.065 0.000 1.015 235 V CB -0.788 31.045 31.823 0.016 0.000 0.642 235 V HN 0.463 nan 8.190 nan 0.000 0.446 236 Y N 1.185 121.511 120.300 0.043 0.000 2.114 236 Y HA -0.301 4.245 4.550 -0.007 0.000 0.282 236 Y C 2.540 178.528 175.900 0.146 0.000 1.165 236 Y CA 2.055 60.211 58.100 0.093 0.000 1.148 236 Y CB -0.239 38.322 38.460 0.169 0.000 0.972 236 Y HN 0.165 nan 8.280 nan 0.000 0.504 237 K N 0.027 120.558 120.400 0.217 0.000 2.097 237 K HA -0.198 4.119 4.320 -0.007 0.000 0.206 237 K C 1.882 178.529 176.600 0.078 0.000 1.049 237 K CA 1.678 58.044 56.287 0.131 0.000 0.933 237 K CB -0.358 32.262 32.500 0.199 0.000 0.717 237 K HN 0.541 nan 8.250 nan 0.000 0.442 238 N N 0.713 119.473 118.700 0.100 0.000 2.104 238 N HA -0.162 4.574 4.740 -0.007 0.000 0.190 238 N C 1.898 177.510 175.510 0.169 0.000 1.024 238 N CA 1.071 54.210 53.050 0.147 0.000 0.853 238 N CB -0.113 38.413 38.487 0.065 0.000 1.008 238 N HN 0.119 nan 8.380 nan 0.000 0.424 239 I N 0.682 121.263 120.570 0.018 0.000 2.163 239 I HA -0.196 3.971 4.170 -0.007 0.000 0.240 239 I C 2.483 178.591 176.117 -0.014 0.000 1.081 239 I CA 0.986 62.272 61.300 -0.023 0.000 1.353 239 I CB -0.471 37.457 38.000 -0.120 0.000 1.054 239 I HN 0.099 nan 8.210 nan 0.000 0.407 240 V N -1.047 118.774 119.914 -0.155 0.000 2.667 240 V HA -0.125 3.991 4.120 -0.007 0.000 0.252 240 V C 2.182 178.286 176.094 0.016 0.000 1.065 240 V CA 1.179 63.398 62.300 -0.136 0.000 1.083 240 V CB -0.583 31.020 31.823 -0.367 0.000 0.692 240 V HN 0.301 nan 8.190 nan 0.000 0.468 241 I N 0.529 121.117 120.570 0.030 0.000 2.179 241 I HA -0.190 3.976 4.170 -0.007 0.000 0.242 241 I C 2.702 178.856 176.117 0.062 0.000 1.088 241 I CA 2.230 63.533 61.300 0.006 0.000 1.357 241 I CB -0.407 37.581 38.000 -0.021 0.000 1.051 241 I HN 0.370 nan 8.210 nan 0.000 0.409 242 H N 0.846 120.024 119.070 0.180 0.000 2.307 242 H HA -0.156 4.396 4.556 -0.007 0.000 0.303 242 H C 2.117 177.542 175.328 0.160 0.000 1.073 242 H CA 1.714 57.873 56.048 0.185 0.000 1.338 242 H CB -0.129 29.672 29.762 0.065 0.000 1.389 242 H HN 0.296 nan 8.280 nan 0.000 0.503 243 K N -0.551 119.960 120.400 0.185 0.000 2.366 243 K HA 0.050 4.366 4.320 -0.007 0.000 0.198 243 K C 0.960 177.715 176.600 0.259 0.000 1.044 243 K CA 1.707 58.073 56.287 0.131 0.000 0.973 243 K CB 0.422 32.959 32.500 0.060 0.000 0.767 243 K HN 0.105 nan 8.250 nan 0.000 0.475 244 T N -0.207 114.505 114.554 0.264 0.000 3.221 244 T HA 0.248 4.594 4.350 -0.007 0.000 0.250 244 T C 1.895 176.718 174.700 0.204 0.000 0.988 244 T CA 0.290 62.556 62.100 0.277 0.000 1.163 244 T CB 0.002 69.033 68.868 0.271 0.000 1.098 244 T HN 0.264 nan 8.240 nan 0.000 0.422 245 A N 0.604 123.544 122.820 0.200 0.000 1.902 245 A HA -0.060 4.256 4.320 -0.007 0.000 0.217 245 A C 1.965 179.598 177.584 0.082 0.000 1.181 245 A CA 1.598 53.725 52.037 0.151 0.000 0.623 245 A CB -1.077 17.884 19.000 -0.064 0.000 0.818 245 A HN 0.568 nan 8.150 nan 0.000 0.443 246 Y N -1.190 119.201 120.300 0.151 0.000 2.145 246 Y HA -0.251 4.294 4.550 -0.007 0.000 0.286 246 Y C 2.417 178.474 175.900 0.261 0.000 1.145 246 Y CA 2.172 60.395 58.100 0.205 0.000 1.148 246 Y CB -0.572 37.973 38.460 0.142 0.000 0.981 246 Y HN 0.656 nan 8.280 nan 0.000 0.507 247 Y N -2.781 117.696 120.300 0.296 0.000 2.517 247 Y HA 0.192 4.739 4.550 -0.006 0.000 0.281 247 Y C 1.876 177.822 175.900 0.078 0.000 1.125 247 Y CA 0.696 58.928 58.100 0.220 0.000 1.283 247 Y CB -0.463 38.214 38.460 0.361 0.000 1.042 247 Y HN -0.129 nan 8.280 nan 0.000 0.547 248 S N -0.605 114.766 115.700 -0.547 0.000 2.483 248 S HA 0.197 4.663 4.470 -0.007 0.000 0.221 248 S C 0.833 174.867 174.600 -0.942 0.000 1.030 248 S CA 0.554 58.232 58.200 -0.870 0.000 0.925 248 S CB -0.114 62.553 63.200 -0.889 0.000 0.795 248 S HN 0.468 nan 8.310 nan 0.000 0.511 249 F N -1.144 118.695 119.950 -0.185 0.000 2.495 249 F HA 0.376 4.899 4.527 -0.007 0.000 0.272 249 F C 1.526 177.293 175.800 -0.055 0.000 0.919 249 F CA -0.476 57.438 58.000 -0.144 0.000 1.178 249 F CB -0.545 38.368 39.000 -0.145 0.000 1.030 249 F HN 0.095 nan 8.300 nan 0.000 0.777 250 F N 1.095 121.055 119.950 0.017 0.000 2.102 250 F HA -0.146 4.377 4.527 -0.007 0.000 0.298 250 F C 2.194 178.001 175.800 0.013 0.000 1.105 250 F CA 1.300 59.304 58.000 0.005 0.000 1.239 250 F CB -0.573 38.422 39.000 -0.009 0.000 0.991 250 F HN -0.040 nan 8.300 nan 0.000 0.474 251 L N 1.980 123.194 121.223 -0.016 0.000 1.994 251 L HA -0.068 4.268 4.340 -0.007 0.000 0.208 251 L C -0.718 175.985 176.870 -0.277 0.000 1.071 251 L CA 2.163 56.884 54.840 -0.199 0.000 0.745 251 L CB -2.086 39.883 42.059 -0.149 0.000 0.892 251 L HN 0.019 nan 8.230 nan 0.000 0.431 252 P HA -0.164 nan 4.420 nan 0.000 0.217 252 P C 2.108 179.311 177.300 -0.161 0.000 1.150 252 P CA 1.846 64.829 63.100 -0.195 0.000 0.832 252 P CB -0.097 31.478 31.700 -0.209 0.000 0.787 253 I N -0.691 119.781 120.570 -0.163 0.000 2.286 253 I HA -0.169 3.997 4.170 -0.007 0.000 0.248 253 I C 2.520 178.543 176.117 -0.156 0.000 1.115 253 I CA 1.127 62.343 61.300 -0.141 0.000 1.392 253 I CB -0.805 37.124 38.000 -0.119 0.000 1.065 253 I HN -0.198 nan 8.210 nan 0.000 0.418 254 V N 0.258 120.017 119.914 -0.259 0.000 2.358 254 V HA -0.277 3.839 4.120 -0.007 0.000 0.246 254 V C 2.652 178.709 176.094 -0.061 0.000 1.047 254 V CA 1.671 63.865 62.300 -0.177 0.000 1.035 254 V CB -0.617 30.920 31.823 -0.476 0.000 0.658 254 V HN 0.559 nan 8.190 nan 0.000 0.452 255 C N 0.936 120.171 119.300 -0.109 0.000 2.398 255 C HA -0.144 4.312 4.460 -0.007 0.000 0.276 255 C C 2.972 177.983 174.990 0.035 0.000 1.222 255 C CA 1.066 60.067 59.018 -0.027 0.000 1.746 255 C CB -1.724 25.990 27.740 -0.042 0.000 2.039 255 C HN 0.680 nan 8.230 nan 0.000 0.470 256 G N 0.021 108.839 108.800 0.031 0.000 2.446 256 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.217 256 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.217 256 G C 1.587 176.580 174.900 0.154 0.000 1.168 256 G CA 1.027 46.203 45.100 0.127 0.000 0.771 256 G HN 0.525 nan 8.290 nan 0.000 0.551 257 M N -0.139 119.498 119.600 0.061 0.000 2.086 257 M HA 0.045 4.522 4.480 -0.007 0.000 0.261 257 M C 2.611 179.012 176.300 0.169 0.000 1.067 257 M CA 1.111 56.445 55.300 0.057 0.000 1.116 257 M CB -0.440 32.139 32.600 -0.035 0.000 1.348 257 M HN 0.139 nan 8.290 nan 0.000 0.407 258 L N -0.361 120.975 121.223 0.189 0.000 2.046 258 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 258 L C 2.457 179.416 176.870 0.148 0.000 1.077 258 L CA 0.678 55.614 54.840 0.159 0.000 0.747 258 L CB -0.644 41.468 42.059 0.088 0.000 0.896 258 L HN 0.280 nan 8.230 nan 0.000 0.432 259 L N -0.032 121.293 121.223 0.169 0.000 2.072 259 L HA -0.059 4.277 4.340 -0.007 0.000 0.205 259 L C 2.550 179.619 176.870 0.332 0.000 1.079 259 L CA 1.918 56.881 54.840 0.204 0.000 0.752 259 L CB -0.738 41.375 42.059 0.090 0.000 0.906 259 L HN 0.139 nan 8.230 nan 0.000 0.436 260 A N -1.244 121.761 122.820 0.308 0.000 2.066 260 A HA 0.301 4.618 4.320 -0.007 0.000 0.218 260 A C 1.719 179.322 177.584 0.030 0.000 1.157 260 A CA 1.058 53.114 52.037 0.033 0.000 0.670 260 A CB -0.688 18.195 19.000 -0.195 0.000 0.804 260 A HN 0.825 nan 8.150 nan 0.000 0.453 261 G N -1.445 107.405 108.800 0.083 0.000 2.151 261 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.140 261 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.140 261 G C 0.004 174.958 174.900 0.091 0.000 1.020 261 G CA -0.179 44.969 45.100 0.079 0.000 0.688 261 G HN 0.362 nan 8.290 nan 0.000 0.500 262 I N 2.205 122.844 120.570 0.115 0.000 2.578 262 I HA 0.376 4.542 4.170 -0.007 0.000 0.286 262 I C 1.373 177.657 176.117 0.278 0.000 1.126 262 I CA 0.206 61.595 61.300 0.148 0.000 1.380 262 I CB 0.809 38.827 38.000 0.030 0.000 1.408 262 I HN 0.378 nan 8.210 nan 0.000 0.532 263 A N 6.002 128.939 122.820 0.195 0.000 2.540 263 A HA 0.119 4.435 4.320 -0.007 0.000 0.239 263 A C 1.352 179.060 177.584 0.206 0.000 1.061 263 A CA -0.129 52.000 52.037 0.155 0.000 0.758 263 A CB 0.434 19.496 19.000 0.102 0.000 0.991 263 A HN 0.840 nan 8.150 nan 0.000 0.502 264 V N -0.344 119.592 119.914 0.037 0.000 3.078 264 V HA 0.005 4.121 4.120 -0.007 0.000 0.265 264 V C 1.500 177.580 176.094 -0.023 0.000 1.122 264 V CA 2.355 64.557 62.300 -0.163 0.000 1.141 264 V CB -1.717 29.988 31.823 -0.197 0.000 0.735 264 V HN 0.880 nan 8.190 nan 0.000 0.498 265 D N 0.242 120.685 120.400 0.072 0.000 2.347 265 D HA 0.021 4.657 4.640 -0.007 0.000 0.213 265 D C 1.093 177.477 176.300 0.140 0.000 0.985 265 D CA 0.457 54.508 54.000 0.085 0.000 0.879 265 D CB -0.417 40.420 40.800 0.063 0.000 0.919 265 D HN 0.561 nan 8.370 nan 0.000 0.526 266 N N -0.053 118.780 118.700 0.221 0.000 2.454 266 N HA 0.256 4.992 4.740 -0.007 0.000 0.260 266 N C 1.275 176.916 175.510 0.218 0.000 1.218 266 N CA 0.508 53.681 53.050 0.205 0.000 0.904 266 N CB 1.077 39.676 38.487 0.186 0.000 1.065 266 N HN 0.364 nan 8.380 nan 0.000 0.462 267 L N 4.528 125.824 121.223 0.122 0.000 2.456 267 L HA 0.030 4.366 4.340 -0.007 0.000 0.224 267 L C 2.188 179.106 176.870 0.080 0.000 1.148 267 L CA 1.096 55.997 54.840 0.101 0.000 0.825 267 L CB -1.296 40.800 42.059 0.063 0.000 0.937 267 L HN 0.770 nan 8.230 nan 0.000 0.450 268 I N -1.493 119.094 120.570 0.030 0.000 2.454 268 I HA -0.257 3.909 4.170 -0.007 0.000 0.254 268 I C 2.525 178.598 176.117 -0.073 0.000 1.156 268 I CA 1.708 62.969 61.300 -0.065 0.000 1.433 268 I CB -0.296 37.602 38.000 -0.169 0.000 1.082 268 I HN 0.574 nan 8.210 nan 0.000 0.432 269 Y N 0.783 121.124 120.300 0.069 0.000 2.293 269 Y HA -0.240 4.306 4.550 -0.007 0.000 0.291 269 Y C 2.521 178.531 175.900 0.183 0.000 1.137 269 Y CA 1.402 59.579 58.100 0.129 0.000 1.202 269 Y CB -0.449 38.092 38.460 0.135 0.000 0.990 269 Y HN 0.038 nan 8.280 nan 0.000 0.537 270 K N 0.815 121.362 120.400 0.245 0.000 2.057 270 K HA -0.118 4.198 4.320 -0.007 0.000 0.206 270 K C 1.879 178.533 176.600 0.090 0.000 1.050 270 K CA 1.393 57.768 56.287 0.146 0.000 0.935 270 K CB -0.163 32.395 32.500 0.097 0.000 0.715 270 K HN 0.028 nan 8.250 nan 0.000 0.439 271 K N -0.101 120.337 120.400 0.064 0.000 2.001 271 K HA -0.130 4.186 4.320 -0.007 0.000 0.214 271 K C 2.028 178.644 176.600 0.027 0.000 1.050 271 K CA 2.020 58.320 56.287 0.022 0.000 0.934 271 K CB -0.507 31.992 32.500 -0.002 0.000 0.718 271 K HN -0.023 nan 8.250 nan 0.000 0.443 272 I N 1.042 121.645 120.570 0.055 0.000 2.194 272 I HA -0.272 3.894 4.170 -0.007 0.000 0.246 272 I C 2.403 178.640 176.117 0.201 0.000 1.093 272 I CA 1.675 63.031 61.300 0.094 0.000 1.355 272 I CB -0.737 37.300 38.000 0.062 0.000 1.046 272 I HN 0.418 nan 8.210 nan 0.000 0.413 273 E N 0.117 120.475 120.200 0.263 0.000 2.058 273 E HA -0.310 4.036 4.350 -0.007 0.000 0.194 273 E C 1.918 178.453 176.600 -0.109 0.000 0.997 273 E CA 1.899 58.297 56.400 -0.003 0.000 0.801 273 E CB -0.198 29.370 29.700 -0.219 0.000 0.746 273 E HN 0.606 nan 8.360 nan 0.000 0.450 274 D N 0.219 120.584 120.400 -0.058 0.000 2.144 274 D HA -0.159 4.477 4.640 -0.007 0.000 0.199 274 D C 1.978 178.222 176.300 -0.093 0.000 0.984 274 D CA 0.912 54.866 54.000 -0.077 0.000 0.834 274 D CB -0.198 40.574 40.800 -0.045 0.000 0.955 274 D HN 0.299 nan 8.370 nan 0.000 0.465 275 I N 0.704 121.227 120.570 -0.079 0.000 2.252 275 I HA -0.225 3.941 4.170 -0.007 0.000 0.245 275 I C 2.269 178.288 176.117 -0.163 0.000 1.102 275 I CA 0.752 61.981 61.300 -0.118 0.000 1.385 275 I CB -0.114 37.826 38.000 -0.100 0.000 1.064 275 I HN -0.122 nan 8.210 nan 0.000 0.414 276 S N 0.427 116.067 115.700 -0.100 0.000 2.402 276 S HA -0.177 4.289 4.470 -0.007 0.000 0.233 276 S C 1.962 176.428 174.600 -0.224 0.000 1.030 276 S CA 1.296 59.434 58.200 -0.103 0.000 1.003 276 S CB -0.157 63.085 63.200 0.071 0.000 0.813 276 S HN 0.309 nan 8.310 nan 0.000 0.477 277 M N 0.937 120.398 119.600 -0.232 0.000 2.160 277 M HA 0.132 4.608 4.480 -0.007 0.000 0.264 277 M C 2.093 178.309 176.300 -0.140 0.000 1.073 277 M CA 1.120 56.292 55.300 -0.213 0.000 1.142 277 M CB -1.679 30.804 32.600 -0.195 0.000 1.358 277 M HN 0.262 nan 8.290 nan 0.000 0.422 278 L N -0.473 120.665 121.223 -0.142 0.000 2.013 278 L HA -0.258 4.078 4.340 -0.007 0.000 0.212 278 L C 2.603 179.377 176.870 -0.160 0.000 1.073 278 L CA 1.404 56.172 54.840 -0.121 0.000 0.753 278 L CB -0.688 41.280 42.059 -0.151 0.000 0.890 278 L HN 0.303 nan 8.230 nan 0.000 0.432 279 M N -0.758 118.628 119.600 -0.355 0.000 2.175 279 M HA -0.097 4.379 4.480 -0.007 0.000 0.264 279 M C 2.195 178.121 176.300 -0.623 0.000 1.063 279 M CA 1.744 56.663 55.300 -0.635 0.000 1.119 279 M CB -0.655 31.244 32.600 -1.169 0.000 1.377 279 M HN 0.363 nan 8.290 nan 0.000 0.415 280 G N -0.495 108.052 108.800 -0.421 0.000 2.464 280 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.217 280 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.217 280 G C 1.350 176.372 174.900 0.203 0.000 1.138 280 G CA 0.333 45.460 45.100 0.046 0.000 0.793 280 G HN 0.511 nan 8.290 nan 0.000 0.539 281 E N -0.323 119.959 120.200 0.136 0.000 2.046 281 E HA -0.167 4.179 4.350 -0.007 0.000 0.190 281 E C 1.972 178.764 176.600 0.320 0.000 0.982 281 E CA 0.556 57.080 56.400 0.207 0.000 0.800 281 E CB -0.305 29.508 29.700 0.189 0.000 0.756 281 E HN 0.477 nan 8.360 nan 0.000 0.449 282 Y N 0.103 120.534 120.300 0.218 0.000 2.165 282 Y HA -0.279 4.268 4.550 -0.006 0.000 0.286 282 Y C 2.003 178.150 175.900 0.413 0.000 1.155 282 Y CA 2.130 60.428 58.100 0.329 0.000 1.164 282 Y CB -0.362 38.179 38.460 0.136 0.000 0.978 282 Y HN 0.170 nan 8.280 nan 0.000 0.513 283 F N 0.788 120.912 119.950 0.291 0.000 2.163 283 F HA -0.089 4.434 4.527 -0.006 0.000 0.297 283 F C 2.396 178.339 175.800 0.239 0.000 1.094 283 F CA 1.847 60.058 58.000 0.352 0.000 1.290 283 F CB -0.693 38.638 39.000 0.552 0.000 1.017 283 F HN 0.129 nan 8.300 nan 0.000 0.483 284 Q N 0.789 120.720 119.800 0.218 0.000 2.079 284 Q HA -0.113 4.223 4.340 -0.007 0.000 0.200 284 Q C 2.082 178.122 176.000 0.068 0.000 0.974 284 Q CA 2.117 57.972 55.803 0.086 0.000 0.840 284 Q CB -0.569 28.254 28.738 0.142 0.000 0.898 284 Q HN 0.570 nan 8.270 nan 0.000 0.430 285 I N 0.195 120.813 120.570 0.081 0.000 2.208 285 I HA -0.330 3.836 4.170 -0.007 0.000 0.245 285 I C 2.509 178.489 176.117 -0.229 0.000 1.097 285 I CA 1.674 62.906 61.300 -0.114 0.000 1.363 285 I CB -0.507 37.142 38.000 -0.585 0.000 1.051 285 I HN 0.440 nan 8.210 nan 0.000 0.413 286 H N 0.410 119.270 119.070 -0.350 0.000 2.456 286 H HA -0.216 4.337 4.556 -0.006 0.000 0.296 286 H C 1.707 176.774 175.328 -0.436 0.000 1.079 286 H CA 2.137 57.815 56.048 -0.617 0.000 1.322 286 H CB 0.072 29.300 29.762 -0.890 0.000 1.388 286 H HN 0.440 nan 8.280 nan 0.000 0.538 287 D N -0.074 120.115 120.400 -0.352 0.000 2.103 287 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 287 D C 1.639 177.810 176.300 -0.214 0.000 0.978 287 D CA 1.257 55.063 54.000 -0.322 0.000 0.829 287 D CB -0.058 40.582 40.800 -0.267 0.000 0.981 287 D HN 0.238 nan 8.370 nan 0.000 0.464 288 D N -0.826 119.515 120.400 -0.097 0.000 2.158 288 D HA -0.218 4.418 4.640 -0.007 0.000 0.197 288 D C 1.630 177.883 176.300 -0.079 0.000 0.995 288 D CA 0.876 54.867 54.000 -0.014 0.000 0.846 288 D CB -0.512 40.366 40.800 0.130 0.000 0.941 288 D HN 0.412 nan 8.370 nan 0.000 0.456 289 Y N 1.047 121.165 120.300 -0.304 0.000 2.145 289 Y HA -0.132 4.414 4.550 -0.006 0.000 0.286 289 Y C 2.075 177.831 175.900 -0.241 0.000 1.145 289 Y CA 1.342 59.256 58.100 -0.310 0.000 1.148 289 Y CB -0.382 37.558 38.460 -0.867 0.000 0.981 289 Y HN -0.064 nan 8.280 nan 0.000 0.507 290 L N 0.128 121.095 121.223 -0.426 0.000 2.131 290 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 290 L C 2.093 178.774 176.870 -0.313 0.000 1.092 290 L CA 1.812 56.409 54.840 -0.405 0.000 0.759 290 L CB -0.655 41.182 42.059 -0.370 0.000 0.903 290 L HN 0.290 nan 8.230 nan 0.000 0.435 291 D N -0.027 120.219 120.400 -0.256 0.000 2.190 291 D HA -0.244 4.392 4.640 -0.007 0.000 0.200 291 D C 1.883 178.030 176.300 -0.256 0.000 0.992 291 D CA 1.189 55.075 54.000 -0.189 0.000 0.854 291 D CB 0.265 40.995 40.800 -0.116 0.000 0.936 291 D HN 0.212 nan 8.370 nan 0.000 0.462 292 I N -1.627 118.683 120.570 -0.433 0.000 3.718 292 I HA 0.137 4.303 4.170 -0.007 0.000 0.297 292 I C 0.472 176.083 176.117 -0.844 0.000 1.220 292 I CA 0.315 61.235 61.300 -0.633 0.000 1.381 292 I CB 0.260 37.886 38.000 -0.625 0.000 1.238 292 I HN -0.069 nan 8.210 nan 0.000 0.448 293 F N 0.454 120.143 119.950 -0.436 0.000 2.695 293 F HA 0.494 5.018 4.527 -0.004 0.000 0.303 293 F C 1.452 177.036 175.800 -0.360 0.000 1.091 293 F CA -0.190 57.536 58.000 -0.457 0.000 1.300 293 F CB -0.876 37.679 39.000 -0.742 0.000 1.071 293 F HN -0.043 nan 8.300 nan 0.000 0.578 294 G N -0.209 108.455 108.800 -0.226 0.000 2.580 294 G HA2 0.281 4.238 3.960 -0.007 0.000 0.278 294 G HA3 0.281 4.238 3.960 -0.007 0.000 0.278 294 G C -1.407 173.455 174.900 -0.065 0.000 1.212 294 G CA -0.245 44.782 45.100 -0.122 0.000 0.939 294 G HN 0.073 nan 8.290 nan 0.000 0.513 295 D N -1.736 118.649 120.400 -0.026 0.000 2.256 295 D HA 0.296 4.932 4.640 -0.007 0.000 0.240 295 D C 1.530 177.823 176.300 -0.013 0.000 1.062 295 D CA -0.137 53.857 54.000 -0.011 0.000 0.832 295 D CB 1.587 42.394 40.800 0.011 0.000 1.135 295 D HN 0.192 nan 8.370 nan 0.000 0.484 296 S N 1.721 117.412 115.700 -0.016 0.000 2.474 296 S HA -0.133 4.333 4.470 -0.007 0.000 0.235 296 S C 1.420 176.019 174.600 -0.002 0.000 0.997 296 S CA 0.973 59.167 58.200 -0.010 0.000 0.949 296 S CB -0.343 62.851 63.200 -0.010 0.000 0.766 296 S HN 0.508 nan 8.310 nan 0.000 0.517 297 T N 1.780 116.334 114.554 0.000 0.000 2.942 297 T HA 0.113 4.459 4.350 -0.007 0.000 0.265 297 T C 1.668 176.374 174.700 0.010 0.000 1.062 297 T CA 0.946 63.047 62.100 0.002 0.000 1.139 297 T CB -0.072 68.798 68.868 0.004 0.000 0.883 297 T HN 0.502 nan 8.240 nan 0.000 0.468 298 K N 0.990 121.400 120.400 0.017 0.000 2.099 298 K HA 0.004 4.320 4.320 -0.007 0.000 0.203 298 K C 2.773 179.394 176.600 0.034 0.000 1.047 298 K CA 1.446 57.751 56.287 0.031 0.000 0.963 298 K CB -0.191 32.333 32.500 0.040 0.000 0.759 298 K HN 0.399 nan 8.250 nan 0.000 0.451 299 T N -2.156 112.411 114.554 0.021 0.000 2.985 299 T HA 0.044 4.390 4.350 -0.007 0.000 0.266 299 T C 1.561 176.277 174.700 0.027 0.000 1.076 299 T CA 0.869 62.981 62.100 0.021 0.000 1.135 299 T CB -0.111 68.749 68.868 -0.012 0.000 0.890 299 T HN 0.372 nan 8.240 nan 0.000 0.480 300 G N 2.147 110.958 108.800 0.018 0.000 2.148 300 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.254 300 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.254 300 G C -0.076 174.838 174.900 0.023 0.000 0.981 300 G CA 0.544 45.653 45.100 0.016 0.000 0.670 300 G HN 1.024 nan 8.290 nan 0.000 0.528 301 K N -1.237 119.176 120.400 0.021 0.000 2.532 301 K HA 0.725 5.041 4.320 -0.007 0.000 0.265 301 K C -0.949 175.660 176.600 0.016 0.000 0.948 301 K CA -1.063 55.244 56.287 0.033 0.000 0.842 301 K CB 2.247 34.773 32.500 0.043 0.000 1.392 301 K HN 0.222 nan 8.250 nan 0.000 0.436 302 V N 1.439 121.369 119.914 0.028 0.000 2.481 302 V HA 0.368 4.484 4.120 -0.007 0.000 0.286 302 V C 0.821 176.913 176.094 -0.004 0.000 1.042 302 V CA -0.288 62.018 62.300 0.010 0.000 0.928 302 V CB 1.361 33.200 31.823 0.026 0.000 0.986 302 V HN 0.908 nan 8.190 nan 0.000 0.462 303 G N 2.770 111.549 108.800 -0.035 0.000 2.432 303 G HA2 0.374 4.330 3.960 -0.007 0.000 0.239 303 G HA3 0.374 4.330 3.960 -0.007 0.000 0.239 303 G C 0.628 175.504 174.900 -0.039 0.000 1.291 303 G CA 0.442 45.510 45.100 -0.053 0.000 0.863 303 G HN 1.106 nan 8.290 nan 0.000 0.560 304 S N -0.503 115.176 115.700 -0.034 0.000 2.800 304 S HA 0.073 4.539 4.470 -0.007 0.000 0.266 304 S C 0.755 175.329 174.600 -0.042 0.000 1.029 304 S CA 0.073 58.255 58.200 -0.031 0.000 1.302 304 S CB 0.522 63.720 63.200 -0.003 0.000 1.212 304 S HN 0.406 nan 8.310 nan 0.000 0.683 305 D N 2.602 122.985 120.400 -0.028 0.000 2.178 305 D HA 0.079 4.715 4.640 -0.007 0.000 0.202 305 D C 1.683 177.936 176.300 -0.078 0.000 0.974 305 D CA 0.972 54.977 54.000 0.007 0.000 0.841 305 D CB -0.204 40.641 40.800 0.076 0.000 0.953 305 D HN 0.445 nan 8.370 nan 0.000 0.478 306 I N 0.678 121.142 120.570 -0.177 0.000 2.142 306 I HA -0.304 3.862 4.170 -0.007 0.000 0.240 306 I C 2.221 178.027 176.117 -0.517 0.000 1.078 306 I CA 1.160 62.154 61.300 -0.510 0.000 1.343 306 I CB -0.117 37.692 38.000 -0.318 0.000 1.046 306 I HN -0.103 nan 8.210 nan 0.000 0.405 307 Q N 0.466 120.110 119.800 -0.260 0.000 2.119 307 Q HA -0.127 4.209 4.340 -0.007 0.000 0.201 307 Q C 1.531 177.453 176.000 -0.130 0.000 0.972 307 Q CA 1.162 56.860 55.803 -0.176 0.000 0.847 307 Q CB -0.394 28.281 28.738 -0.105 0.000 0.903 307 Q HN 0.371 nan 8.270 nan 0.000 0.433 308 N N 0.681 119.322 118.700 -0.099 0.000 2.449 308 N HA -0.011 4.725 4.740 -0.007 0.000 0.191 308 N C -0.517 175.003 175.510 0.016 0.000 1.161 308 N CA 0.170 53.200 53.050 -0.033 0.000 0.863 308 N CB -0.014 38.468 38.487 -0.008 0.000 0.980 308 N HN 0.221 nan 8.380 nan 0.000 0.458 309 N N 0.723 119.416 118.700 -0.011 0.000 2.738 309 N HA -0.183 4.553 4.740 -0.007 0.000 0.249 309 N C -1.204 174.563 175.510 0.428 0.000 1.047 309 N CA 0.543 53.729 53.050 0.226 0.000 0.707 309 N CB -0.588 38.034 38.487 0.225 0.000 0.937 309 N HN 0.027 nan 8.380 nan 0.000 0.545 310 K N 0.444 121.053 120.400 0.348 0.000 2.218 310 K HA 0.276 4.592 4.320 -0.007 0.000 0.276 310 K C 0.217 177.028 176.600 0.351 0.000 1.022 310 K CA -0.769 55.672 56.287 0.257 0.000 0.946 310 K CB 0.807 33.410 32.500 0.171 0.000 1.000 310 K HN 0.293 nan 8.250 nan 0.000 0.468 311 L N 3.127 124.374 121.223 0.040 0.000 2.385 311 L HA 0.117 4.453 4.340 -0.007 0.000 0.285 311 L C -0.073 176.925 176.870 0.213 0.000 1.125 311 L CA 0.348 55.206 54.840 0.032 0.000 0.890 311 L CB -0.266 41.629 42.059 -0.273 0.000 1.251 311 L HN 0.721 nan 8.230 nan 0.000 0.445 312 T N -0.207 114.458 114.554 0.186 0.000 2.940 312 T HA 0.189 4.535 4.350 -0.007 0.000 0.288 312 T C 0.609 175.257 174.700 -0.088 0.000 1.033 312 T CA -0.588 61.636 62.100 0.206 0.000 1.033 312 T CB 0.788 69.782 68.868 0.211 0.000 1.079 312 T HN 0.703 nan 8.240 nan 0.000 0.496 313 W N 1.690 122.730 121.300 -0.433 0.000 2.335 313 W HA 0.042 4.697 4.660 -0.008 0.000 0.311 313 W C -1.414 174.983 176.519 -0.204 0.000 1.213 313 W CA 1.478 58.543 57.345 -0.466 0.000 1.274 313 W CB -1.239 27.982 29.460 -0.398 0.000 1.148 313 W HN 0.629 nan 8.180 nan 0.000 0.498 314 P HA -0.222 nan 4.420 nan 0.000 0.218 314 P C 1.725 178.794 177.300 -0.386 0.000 1.148 314 P CA 1.643 64.599 63.100 -0.240 0.000 0.822 314 P CB -0.385 31.034 31.700 -0.467 0.000 0.784 315 L N -0.826 120.297 121.223 -0.166 0.000 2.056 315 L HA -0.115 4.221 4.340 -0.007 0.000 0.207 315 L C 2.147 178.881 176.870 -0.226 0.000 1.078 315 L CA 1.807 56.601 54.840 -0.077 0.000 0.749 315 L CB -1.098 40.880 42.059 -0.135 0.000 0.901 315 L HN -0.134 nan 8.230 nan 0.000 0.433 316 I N -0.737 119.571 120.570 -0.436 0.000 2.233 316 I HA -0.237 3.929 4.170 -0.007 0.000 0.243 316 I C 2.477 178.219 176.117 -0.624 0.000 1.093 316 I CA 1.150 62.046 61.300 -0.675 0.000 1.380 316 I CB -0.407 36.860 38.000 -1.222 0.000 1.067 316 I HN 0.196 nan 8.210 nan 0.000 0.413 317 K N 1.145 121.148 120.400 -0.661 0.000 2.032 317 K HA -0.161 4.155 4.320 -0.007 0.000 0.209 317 K C 2.035 178.416 176.600 -0.364 0.000 1.048 317 K CA 2.075 58.048 56.287 -0.523 0.000 0.927 317 K CB -0.570 31.398 32.500 -0.885 0.000 0.712 317 K HN 0.223 nan 8.250 nan 0.000 0.441 318 T N 0.203 114.587 114.554 -0.283 0.000 2.665 318 T HA -0.160 4.186 4.350 -0.007 0.000 0.268 318 T C 1.603 176.132 174.700 -0.285 0.000 1.035 318 T CA 1.643 63.616 62.100 -0.212 0.000 1.151 318 T CB -0.511 68.390 68.868 0.055 0.000 0.862 318 T HN 0.151 nan 8.240 nan 0.000 0.438 319 F N 1.492 121.244 119.950 -0.329 0.000 2.171 319 F HA -0.060 4.463 4.527 -0.007 0.000 0.300 319 F C 2.553 178.182 175.800 -0.286 0.000 1.090 319 F CA 1.244 59.062 58.000 -0.304 0.000 1.293 319 F CB -0.171 38.654 39.000 -0.292 0.000 1.013 319 F HN 0.196 nan 8.300 nan 0.000 0.486 320 E N 0.012 120.131 120.200 -0.135 0.000 2.204 320 E HA -0.185 4.161 4.350 -0.007 0.000 0.195 320 E C 1.878 178.381 176.600 -0.160 0.000 0.990 320 E CA 1.134 57.458 56.400 -0.127 0.000 0.821 320 E CB -0.058 29.587 29.700 -0.092 0.000 0.750 320 E HN 0.440 nan 8.360 nan 0.000 0.477 321 L N 0.178 121.243 121.223 -0.263 0.000 2.575 321 L HA 0.161 4.497 4.340 -0.007 0.000 0.228 321 L C 1.438 178.090 176.870 -0.364 0.000 1.075 321 L CA -0.233 54.460 54.840 -0.244 0.000 0.867 321 L CB 0.375 42.300 42.059 -0.223 0.000 1.097 321 L HN 0.211 nan 8.230 nan 0.000 0.485 322 C N -0.325 118.592 119.300 -0.637 0.000 2.422 322 C HA 0.630 5.086 4.460 -0.007 0.000 0.364 322 C C 1.351 176.141 174.990 -0.333 0.000 1.251 322 C CA -1.228 57.299 59.018 -0.818 0.000 2.441 322 C CB 0.838 27.977 27.740 -1.000 0.000 2.393 322 C HN 0.395 nan 8.230 nan 0.000 0.606 323 S N 0.506 116.130 115.700 -0.127 0.000 2.614 323 S HA 0.210 4.676 4.470 -0.007 0.000 0.265 323 S C 0.752 175.262 174.600 -0.150 0.000 1.303 323 S CA 0.240 58.399 58.200 -0.068 0.000 1.000 323 S CB 0.772 63.989 63.200 0.028 0.000 0.935 323 S HN 0.884 nan 8.310 nan 0.000 0.551 324 E N 1.686 121.816 120.200 -0.117 0.000 2.051 324 E HA -0.008 4.338 4.350 -0.007 0.000 0.192 324 E C -0.672 175.855 176.600 -0.122 0.000 0.991 324 E CA 1.413 57.732 56.400 -0.134 0.000 0.799 324 E CB -1.404 28.245 29.700 -0.085 0.000 0.748 324 E HN 0.685 nan 8.360 nan 0.000 0.449 325 P HA -0.093 nan 4.420 nan 0.000 0.222 325 P C 0.290 177.550 177.300 -0.067 0.000 1.147 325 P CA 1.103 64.168 63.100 -0.059 0.000 0.790 325 P CB 0.118 31.800 31.700 -0.031 0.000 0.780 326 D N 0.228 120.577 120.400 -0.085 0.000 2.224 326 D HA -0.060 4.576 4.640 -0.007 0.000 0.205 326 D C 1.848 178.036 176.300 -0.187 0.000 0.965 326 D CA 0.851 54.799 54.000 -0.087 0.000 0.852 326 D CB -0.118 40.668 40.800 -0.024 0.000 0.947 326 D HN 0.267 nan 8.370 nan 0.000 0.494 327 K N 0.338 120.550 120.400 -0.313 0.000 2.097 327 K HA 0.000 4.316 4.320 -0.007 0.000 0.205 327 K C 2.118 178.644 176.600 -0.123 0.000 1.050 327 K CA 0.622 56.667 56.287 -0.404 0.000 0.938 327 K CB 0.078 32.219 32.500 -0.597 0.000 0.718 327 K HN 0.153 nan 8.250 nan 0.000 0.442 328 I N 0.870 121.385 120.570 -0.091 0.000 2.676 328 I HA -0.205 3.961 4.170 -0.007 0.000 0.259 328 I C 2.256 178.360 176.117 -0.021 0.000 1.194 328 I CA 0.968 62.246 61.300 -0.038 0.000 1.473 328 I CB -0.045 37.934 38.000 -0.036 0.000 1.096 328 I HN 0.105 nan 8.210 nan 0.000 0.443 329 K N 1.002 121.386 120.400 -0.027 0.000 2.186 329 K HA 0.032 4.348 4.320 -0.007 0.000 0.202 329 K C 2.041 178.648 176.600 0.011 0.000 1.052 329 K CA 0.773 57.054 56.287 -0.009 0.000 0.965 329 K CB 0.202 32.696 32.500 -0.010 0.000 0.746 329 K HN 0.225 nan 8.250 nan 0.000 0.457 330 I N 0.157 120.738 120.570 0.018 0.000 2.233 330 I HA -0.229 3.937 4.170 -0.007 0.000 0.243 330 I C 2.006 178.174 176.117 0.085 0.000 1.093 330 I CA 0.649 61.991 61.300 0.071 0.000 1.380 330 I CB -0.119 37.946 38.000 0.107 0.000 1.067 330 I HN -0.104 nan 8.210 nan 0.000 0.413 331 V N 1.219 121.168 119.914 0.058 0.000 2.282 331 V HA -0.367 3.749 4.120 -0.007 0.000 0.249 331 V C 2.549 178.654 176.094 0.017 0.000 1.057 331 V CA 2.151 64.462 62.300 0.018 0.000 1.032 331 V CB -0.742 31.087 31.823 0.011 0.000 0.645 331 V HN 0.417 nan 8.190 nan 0.000 0.447 332 K N -0.192 120.218 120.400 0.016 0.000 2.057 332 K HA -0.148 4.168 4.320 -0.007 0.000 0.207 332 K C 1.829 178.438 176.600 0.015 0.000 1.049 332 K CA 1.720 58.012 56.287 0.008 0.000 0.931 332 K CB -0.093 32.408 32.500 0.001 0.000 0.714 332 K HN 0.516 nan 8.250 nan 0.000 0.440 333 N N -1.044 117.676 118.700 0.032 0.000 2.322 333 N HA -0.051 4.685 4.740 -0.007 0.000 0.181 333 N C -0.306 175.224 175.510 0.033 0.000 1.088 333 N CA -0.004 53.057 53.050 0.019 0.000 0.885 333 N CB 0.428 38.918 38.487 0.005 0.000 1.013 333 N HN 0.078 nan 8.380 nan 0.000 0.472 334 Y N 1.216 121.488 120.300 -0.047 0.000 2.336 334 Y HA 0.316 4.864 4.550 -0.004 0.000 0.331 334 Y C 1.385 177.262 175.900 -0.038 0.000 1.211 334 Y CA 0.806 58.881 58.100 -0.042 0.000 1.346 334 Y CB 0.858 39.294 38.460 -0.041 0.000 1.271 334 Y HN 0.292 nan 8.280 nan 0.000 0.538 335 G N 3.339 111.942 108.800 -0.329 0.000 2.176 335 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.252 335 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.252 335 G C -0.392 174.446 174.900 -0.103 0.000 1.024 335 G CA 0.078 45.085 45.100 -0.154 0.000 0.755 335 G HN 0.521 nan 8.290 nan 0.000 0.507 336 K N 0.074 120.394 120.400 -0.133 0.000 2.426 336 K HA 0.268 4.584 4.320 -0.007 0.000 0.254 336 K C -0.242 176.304 176.600 -0.090 0.000 0.936 336 K CA -0.897 55.340 56.287 -0.083 0.000 0.801 336 K CB 1.057 33.522 32.500 -0.059 0.000 1.139 336 K HN 0.072 nan 8.250 nan 0.000 0.424 337 N N 3.960 122.621 118.700 -0.064 0.000 3.103 337 N HA -0.029 4.707 4.740 -0.007 0.000 0.305 337 N C -1.222 174.260 175.510 -0.046 0.000 1.232 337 N CA 0.394 53.412 53.050 -0.055 0.000 1.190 337 N CB -0.124 38.341 38.487 -0.037 0.000 1.461 337 N HN 0.577 nan 8.380 nan 0.000 0.538 338 N N 2.578 121.245 118.700 -0.055 0.000 2.455 338 N HA 0.049 4.785 4.740 -0.007 0.000 0.285 338 N C 0.524 176.004 175.510 -0.049 0.000 1.080 338 N CA -0.422 52.601 53.050 -0.044 0.000 0.932 338 N CB 1.342 39.806 38.487 -0.040 0.000 1.610 338 N HN 0.150 nan 8.380 nan 0.000 0.493 339 L N 3.784 124.983 121.223 -0.040 0.000 2.012 339 L HA -0.074 4.262 4.340 -0.007 0.000 0.210 339 L C 2.284 179.128 176.870 -0.042 0.000 1.073 339 L CA 2.331 57.146 54.840 -0.040 0.000 0.748 339 L CB -0.147 41.894 42.059 -0.030 0.000 0.891 339 L HN 0.786 nan 8.230 nan 0.000 0.431 340 A N -1.638 121.161 122.820 -0.035 0.000 2.015 340 A HA -0.206 4.110 4.320 -0.007 0.000 0.219 340 A C 2.292 179.853 177.584 -0.039 0.000 1.163 340 A CA 1.612 53.629 52.037 -0.032 0.000 0.646 340 A CB -1.201 17.784 19.000 -0.025 0.000 0.806 340 A HN 0.637 nan 8.150 nan 0.000 0.448 341 C N -1.574 117.699 119.300 -0.045 0.000 2.476 341 C HA -0.033 4.423 4.460 -0.007 0.000 0.278 341 C C 2.782 177.728 174.990 -0.073 0.000 1.274 341 C CA 1.043 60.031 59.018 -0.051 0.000 1.713 341 C CB -0.969 26.740 27.740 -0.052 0.000 2.039 341 C HN 0.606 nan 8.230 nan 0.000 0.484 342 V N 0.745 120.606 119.914 -0.090 0.000 2.809 342 V HA -0.102 4.014 4.120 -0.007 0.000 0.256 342 V C 2.190 178.219 176.094 -0.108 0.000 1.080 342 V CA 1.861 64.090 62.300 -0.117 0.000 1.102 342 V CB -0.686 31.061 31.823 -0.126 0.000 0.705 342 V HN 0.535 nan 8.190 nan 0.000 0.475 343 K N -0.052 120.302 120.400 -0.077 0.000 2.025 343 K HA -0.057 4.259 4.320 -0.007 0.000 0.207 343 K C 2.149 178.710 176.600 -0.066 0.000 1.049 343 K CA 1.615 57.864 56.287 -0.064 0.000 0.933 343 K CB -0.390 32.084 32.500 -0.042 0.000 0.714 343 K HN 0.483 nan 8.250 nan 0.000 0.438 344 V N 2.138 122.017 119.914 -0.058 0.000 2.231 344 V HA -0.329 3.787 4.120 -0.007 0.000 0.250 344 V C 2.264 178.308 176.094 -0.084 0.000 1.058 344 V CA 2.024 64.294 62.300 -0.050 0.000 1.022 344 V CB -0.451 31.352 31.823 -0.033 0.000 0.640 344 V HN 0.275 nan 8.190 nan 0.000 0.445 345 I N 0.119 120.610 120.570 -0.132 0.000 2.179 345 I HA -0.270 3.896 4.170 -0.007 0.000 0.242 345 I C 2.385 178.201 176.117 -0.500 0.000 1.088 345 I CA 2.156 63.286 61.300 -0.282 0.000 1.357 345 I CB -0.565 37.299 38.000 -0.225 0.000 1.051 345 I HN 0.411 nan 8.210 nan 0.000 0.409 346 D N 0.440 120.637 120.400 -0.338 0.000 2.133 346 D HA -0.223 4.413 4.640 -0.007 0.000 0.192 346 D C 2.228 178.495 176.300 -0.055 0.000 1.001 346 D CA 1.916 55.794 54.000 -0.204 0.000 0.844 346 D CB 0.017 40.749 40.800 -0.112 0.000 0.944 346 D HN 0.139 nan 8.370 nan 0.000 0.447 347 S N -1.059 114.615 115.700 -0.044 0.000 2.368 347 S HA -0.057 4.409 4.470 -0.007 0.000 0.225 347 S C 2.027 176.667 174.600 0.066 0.000 1.030 347 S CA 0.623 58.836 58.200 0.022 0.000 0.999 347 S CB -0.285 62.917 63.200 0.004 0.000 0.844 347 S HN 0.302 nan 8.310 nan 0.000 0.459 348 L N 0.195 121.441 121.223 0.039 0.000 2.042 348 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 348 L C 2.250 179.346 176.870 0.377 0.000 1.076 348 L CA 1.236 56.182 54.840 0.177 0.000 0.749 348 L CB -0.674 41.454 42.059 0.114 0.000 0.893 348 L HN 0.347 nan 8.230 nan 0.000 0.432 349 Y N -0.268 120.172 120.300 0.233 0.000 2.224 349 Y HA -0.256 4.290 4.550 -0.007 0.000 0.289 349 Y C 2.834 178.919 175.900 0.307 0.000 1.146 349 Y CA 1.095 59.380 58.100 0.308 0.000 1.182 349 Y CB -1.292 37.384 38.460 0.360 0.000 0.983 349 Y HN 0.162 nan 8.280 nan 0.000 0.524 350 E N 0.209 120.635 120.200 0.375 0.000 2.017 350 E HA -0.262 4.084 4.350 -0.007 0.000 0.193 350 E C 2.283 178.965 176.600 0.136 0.000 0.997 350 E CA 1.461 58.001 56.400 0.234 0.000 0.804 350 E CB -0.516 29.281 29.700 0.162 0.000 0.757 350 E HN 0.686 nan 8.360 nan 0.000 0.448 351 Q N -1.355 118.485 119.800 0.066 0.000 2.082 351 Q HA -0.228 4.108 4.340 -0.007 0.000 0.211 351 Q C 1.784 177.641 176.000 -0.239 0.000 1.002 351 Q CA 2.442 58.170 55.803 -0.126 0.000 0.868 351 Q CB -0.354 28.251 28.738 -0.221 0.000 0.931 351 Q HN 0.680 nan 8.270 nan 0.000 0.414 352 Y N -0.236 120.141 120.300 0.129 0.000 2.462 352 Y HA 0.165 4.711 4.550 -0.007 0.000 0.293 352 Y C 0.985 176.987 175.900 0.169 0.000 1.195 352 Y CA 0.626 58.794 58.100 0.113 0.000 1.276 352 Y CB 0.050 38.545 38.460 0.058 0.000 1.082 352 Y HN 0.179 nan 8.280 nan 0.000 0.514 353 K N -0.269 120.288 120.400 0.261 0.000 3.148 353 K HA -0.244 4.072 4.320 -0.007 0.000 0.267 353 K C 0.879 177.690 176.600 0.353 0.000 0.996 353 K CA 1.069 57.507 56.287 0.251 0.000 0.737 353 K CB -3.126 29.499 32.500 0.208 0.000 1.308 353 K HN 0.376 nan 8.250 nan 0.000 0.470 354 I N -0.062 120.698 120.570 0.317 0.000 2.614 354 I HA -0.099 4.067 4.170 -0.007 0.000 0.258 354 I C 2.680 178.974 176.117 0.295 0.000 1.189 354 I CA 1.513 63.017 61.300 0.339 0.000 1.462 354 I CB -0.590 37.558 38.000 0.247 0.000 1.092 354 I HN 0.778 nan 8.210 nan 0.000 0.442 355 R N 1.143 121.622 120.500 -0.035 0.000 2.096 355 R HA -0.204 4.132 4.340 -0.007 0.000 0.235 355 R C 2.578 178.941 176.300 0.105 0.000 1.127 355 R CA 2.030 58.045 56.100 -0.141 0.000 0.968 355 R CB -0.236 29.813 30.300 -0.419 0.000 0.861 355 R HN 0.570 nan 8.270 nan 0.000 0.440 356 K N -0.339 120.129 120.400 0.113 0.000 2.076 356 K HA -0.106 4.210 4.320 -0.007 0.000 0.204 356 K C 1.763 178.397 176.600 0.057 0.000 1.051 356 K CA 1.641 57.961 56.287 0.055 0.000 0.949 356 K CB -0.980 31.523 32.500 0.006 0.000 0.726 356 K HN 0.443 nan 8.250 nan 0.000 0.443 357 H N -1.538 117.645 119.070 0.188 0.000 2.421 357 H HA -0.015 4.537 4.556 -0.006 0.000 0.298 357 H C 1.988 177.537 175.328 0.369 0.000 1.087 357 H CA 1.979 58.196 56.048 0.282 0.000 1.330 357 H CB -0.201 29.764 29.762 0.339 0.000 1.388 357 H HN 0.629 nan 8.280 nan 0.000 0.526 358 Y N 1.636 122.141 120.300 0.341 0.000 2.145 358 Y HA -0.217 4.330 4.550 -0.006 0.000 0.286 358 Y C 2.051 177.889 175.900 -0.102 0.000 1.145 358 Y CA 1.703 59.765 58.100 -0.065 0.000 1.148 358 Y CB -0.148 38.181 38.460 -0.219 0.000 0.981 358 Y HN 0.135 nan 8.280 nan 0.000 0.507 359 E N -0.405 119.598 120.200 -0.328 0.000 2.153 359 E HA -0.176 4.170 4.350 -0.007 0.000 0.194 359 E C 2.326 178.753 176.600 -0.288 0.000 0.988 359 E CA 1.563 57.743 56.400 -0.368 0.000 0.811 359 E CB -0.197 29.428 29.700 -0.125 0.000 0.746 359 E HN 0.574 nan 8.360 nan 0.000 0.466 360 S N -0.641 114.961 115.700 -0.163 0.000 2.470 360 S HA -0.125 4.341 4.470 -0.007 0.000 0.225 360 S C 1.927 176.461 174.600 -0.110 0.000 1.006 360 S CA 0.188 58.320 58.200 -0.113 0.000 0.934 360 S CB -0.289 62.874 63.200 -0.062 0.000 0.778 360 S HN 0.423 nan 8.310 nan 0.000 0.517 361 Y N 2.543 122.718 120.300 -0.209 0.000 2.114 361 Y HA -0.064 4.483 4.550 -0.006 0.000 0.284 361 Y C 2.630 178.372 175.900 -0.263 0.000 1.143 361 Y CA 2.132 60.101 58.100 -0.218 0.000 1.135 361 Y CB -0.582 37.680 38.460 -0.329 0.000 0.980 361 Y HN 0.239 nan 8.280 nan 0.000 0.499 362 E N 1.126 120.964 120.200 -0.603 0.000 2.097 362 E HA -0.319 4.027 4.350 -0.007 0.000 0.196 362 E C 2.198 178.666 176.600 -0.219 0.000 1.000 362 E CA 1.953 58.110 56.400 -0.405 0.000 0.804 362 E CB -0.304 29.080 29.700 -0.527 0.000 0.740 362 E HN 0.603 nan 8.360 nan 0.000 0.454 363 K N 0.037 120.287 120.400 -0.249 0.000 2.026 363 K HA -0.095 4.221 4.320 -0.007 0.000 0.208 363 K C 2.068 178.547 176.600 -0.201 0.000 1.048 363 K CA 1.559 57.739 56.287 -0.177 0.000 0.929 363 K CB -0.281 32.132 32.500 -0.145 0.000 0.713 363 K HN 0.084 nan 8.250 nan 0.000 0.439 364 A N 0.410 123.083 122.820 -0.245 0.000 1.929 364 A HA -0.150 4.166 4.320 -0.007 0.000 0.216 364 A C 2.105 179.515 177.584 -0.289 0.000 1.176 364 A CA 1.545 53.446 52.037 -0.226 0.000 0.628 364 A CB -0.564 18.332 19.000 -0.173 0.000 0.816 364 A HN 0.507 nan 8.150 nan 0.000 0.444 365 Q N 0.120 119.640 119.800 -0.467 0.000 2.187 365 Q HA -0.060 4.276 4.340 -0.007 0.000 0.199 365 Q C 1.955 177.717 176.000 -0.397 0.000 0.957 365 Q CA 1.943 57.475 55.803 -0.453 0.000 0.857 365 Q CB -0.244 28.041 28.738 -0.755 0.000 0.929 365 Q HN 0.649 nan 8.270 nan 0.000 0.453 366 K N -0.592 119.575 120.400 -0.389 0.000 2.057 366 K HA -0.111 4.205 4.320 -0.007 0.000 0.207 366 K C 1.883 178.296 176.600 -0.313 0.000 1.049 366 K CA 1.214 57.231 56.287 -0.450 0.000 0.931 366 K CB -0.310 32.011 32.500 -0.298 0.000 0.714 366 K HN 0.245 nan 8.250 nan 0.000 0.440 367 A N 2.098 124.779 122.820 -0.232 0.000 1.883 367 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 367 A C 2.036 179.517 177.584 -0.173 0.000 1.186 367 A CA 2.125 54.056 52.037 -0.177 0.000 0.624 367 A CB -0.608 18.308 19.000 -0.140 0.000 0.822 367 A HN 0.529 nan 8.150 nan 0.000 0.444 368 K N -0.317 119.973 120.400 -0.182 0.000 2.217 368 K HA 0.001 4.317 4.320 -0.007 0.000 0.202 368 K C 1.716 178.211 176.600 -0.175 0.000 1.051 368 K CA 1.307 57.501 56.287 -0.155 0.000 0.952 368 K CB -0.347 32.073 32.500 -0.134 0.000 0.736 368 K HN 0.463 nan 8.250 nan 0.000 0.453 369 I N 0.894 121.318 120.570 -0.244 0.000 2.142 369 I HA -0.261 3.905 4.170 -0.007 0.000 0.240 369 I C 2.068 178.052 176.117 -0.222 0.000 1.078 369 I CA 0.603 61.742 61.300 -0.269 0.000 1.343 369 I CB -0.241 37.509 38.000 -0.417 0.000 1.046 369 I HN 0.160 nan 8.210 nan 0.000 0.405 370 L N 0.378 121.468 121.223 -0.222 0.000 2.042 370 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 370 L C 2.793 179.585 176.870 -0.131 0.000 1.076 370 L CA 1.923 56.659 54.840 -0.173 0.000 0.749 370 L CB -1.299 40.662 42.059 -0.164 0.000 0.893 370 L HN 0.250 nan 8.230 nan 0.000 0.432 371 S N -0.979 114.648 115.700 -0.123 0.000 2.359 371 S HA -0.206 4.260 4.470 -0.007 0.000 0.224 371 S C 2.123 176.672 174.600 -0.085 0.000 1.035 371 S CA 1.418 59.562 58.200 -0.094 0.000 1.018 371 S CB -0.179 62.969 63.200 -0.087 0.000 0.876 371 S HN 0.471 nan 8.310 nan 0.000 0.448 372 A N 0.809 123.571 122.820 -0.097 0.000 1.930 372 A HA 0.035 4.351 4.320 -0.007 0.000 0.217 372 A C 2.369 179.904 177.584 -0.082 0.000 1.175 372 A CA 1.523 53.509 52.037 -0.084 0.000 0.627 372 A CB -0.931 18.013 19.000 -0.093 0.000 0.815 372 A HN 0.532 nan 8.150 nan 0.000 0.443 373 I N 1.121 121.631 120.570 -0.101 0.000 2.208 373 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 373 I C 2.140 178.218 176.117 -0.065 0.000 1.097 373 I CA 1.670 62.915 61.300 -0.092 0.000 1.363 373 I CB -1.707 36.221 38.000 -0.119 0.000 1.051 373 I HN 0.514 nan 8.210 nan 0.000 0.413 374 N N 0.126 118.788 118.700 -0.065 0.000 2.459 374 N HA -0.118 4.618 4.740 -0.007 0.000 0.181 374 N C 1.611 177.099 175.510 -0.036 0.000 1.046 374 N CA 0.817 53.838 53.050 -0.048 0.000 0.904 374 N CB -0.299 38.158 38.487 -0.050 0.000 0.964 374 N HN 0.648 nan 8.380 nan 0.000 0.444 375 E N 0.007 120.184 120.200 -0.038 0.000 2.489 375 E HA 0.100 4.446 4.350 -0.007 0.000 0.193 375 E C 1.525 178.113 176.600 -0.020 0.000 1.057 375 E CA -0.127 56.256 56.400 -0.028 0.000 0.866 375 E CB 0.198 29.879 29.700 -0.031 0.000 0.916 375 E HN 0.285 nan 8.360 nan 0.000 0.500 376 L N -0.098 121.114 121.223 -0.019 0.000 2.217 376 L HA -0.093 4.243 4.340 -0.007 0.000 0.211 376 L C 0.149 177.030 176.870 0.018 0.000 1.107 376 L CA 0.713 55.549 54.840 -0.007 0.000 0.783 376 L CB -0.282 41.770 42.059 -0.011 0.000 0.919 376 L HN 0.307 nan 8.230 nan 0.000 0.442 377 H N -1.264 117.816 119.070 0.016 0.000 2.791 377 H HA -0.216 4.336 4.556 -0.007 0.000 0.302 377 H C -0.105 175.247 175.328 0.040 0.000 1.198 377 H CA 0.602 56.658 56.048 0.013 0.000 1.145 377 H CB -1.883 27.880 29.762 0.001 0.000 1.385 377 H HN 0.307 nan 8.280 nan 0.000 0.409 378 H N 0.046 119.094 119.070 -0.036 0.000 3.177 378 H HA 0.159 4.712 4.556 -0.006 0.000 0.314 378 H C 0.739 176.056 175.328 -0.019 0.000 1.059 378 H CA -0.239 55.790 56.048 -0.032 0.000 1.515 378 H CB 0.732 30.465 29.762 -0.047 0.000 1.672 378 H HN 0.526 nan 8.280 nan 0.000 0.514 379 E N 2.497 122.673 120.200 -0.040 0.000 2.118 379 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 379 E C 1.858 178.543 176.600 0.141 0.000 0.992 379 E CA 1.238 57.655 56.400 0.028 0.000 0.804 379 E CB 0.249 29.932 29.700 -0.029 0.000 0.741 379 E HN 0.823 nan 8.360 nan 0.000 0.458 380 G N 1.631 110.586 108.800 0.259 0.000 2.480 380 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.216 380 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.216 380 G C 1.603 176.656 174.900 0.256 0.000 1.200 380 G CA 0.779 46.114 45.100 0.393 0.000 0.782 380 G HN 0.134 nan 8.290 nan 0.000 0.554 381 I N 0.549 121.262 120.570 0.237 0.000 2.286 381 I HA -0.124 4.042 4.170 -0.007 0.000 0.248 381 I C 2.764 178.867 176.117 -0.023 0.000 1.115 381 I CA 1.098 62.379 61.300 -0.031 0.000 1.392 381 I CB -0.291 37.553 38.000 -0.259 0.000 1.065 381 I HN 0.286 nan 8.210 nan 0.000 0.418 382 E N 0.199 120.420 120.200 0.035 0.000 2.058 382 E HA -0.288 4.058 4.350 -0.007 0.000 0.194 382 E C 2.080 178.656 176.600 -0.040 0.000 0.997 382 E CA 1.666 58.061 56.400 -0.009 0.000 0.801 382 E CB -0.290 29.421 29.700 0.018 0.000 0.746 382 E HN 0.491 nan 8.360 nan 0.000 0.450 383 Y N 1.387 121.604 120.300 -0.137 0.000 2.097 383 Y HA -0.289 4.257 4.550 -0.006 0.000 0.282 383 Y C 2.136 177.910 175.900 -0.210 0.000 1.152 383 Y CA 1.465 59.440 58.100 -0.209 0.000 1.136 383 Y CB -0.467 37.789 38.460 -0.340 0.000 0.975 383 Y HN -0.178 nan 8.280 nan 0.000 0.498 384 V N 0.813 120.509 119.914 -0.362 0.000 2.332 384 V HA -0.344 3.772 4.120 -0.007 0.000 0.248 384 V C 2.490 178.448 176.094 -0.227 0.000 1.055 384 V CA 2.196 64.313 62.300 -0.305 0.000 1.038 384 V CB -0.822 30.923 31.823 -0.129 0.000 0.651 384 V HN 0.490 nan 8.190 nan 0.000 0.450 385 L N -0.897 120.210 121.223 -0.193 0.000 2.179 385 L HA -0.087 4.249 4.340 -0.007 0.000 0.208 385 L C 2.552 179.293 176.870 -0.215 0.000 1.096 385 L CA 1.250 55.985 54.840 -0.176 0.000 0.779 385 L CB -0.545 41.429 42.059 -0.142 0.000 0.922 385 L HN 0.299 nan 8.230 nan 0.000 0.443 386 K N -0.536 119.728 120.400 -0.227 0.000 2.025 386 K HA -0.219 4.097 4.320 -0.007 0.000 0.207 386 K C 2.149 178.604 176.600 -0.240 0.000 1.049 386 K CA 1.528 57.680 56.287 -0.225 0.000 0.933 386 K CB -0.326 32.064 32.500 -0.183 0.000 0.714 386 K HN 0.104 nan 8.250 nan 0.000 0.438 387 Y N 2.158 122.162 120.300 -0.494 0.000 2.097 387 Y HA -0.263 4.284 4.550 -0.006 0.000 0.282 387 Y C 2.118 177.829 175.900 -0.314 0.000 1.152 387 Y CA 1.281 59.102 58.100 -0.466 0.000 1.136 387 Y CB -0.732 37.301 38.460 -0.712 0.000 0.975 387 Y HN -0.019 nan 8.280 nan 0.000 0.498 388 L N 0.118 121.080 121.223 -0.434 0.000 2.021 388 L HA -0.246 4.090 4.340 -0.007 0.000 0.215 388 L C 2.297 178.932 176.870 -0.391 0.000 1.074 388 L CA 2.150 56.727 54.840 -0.439 0.000 0.760 388 L CB -1.297 40.617 42.059 -0.241 0.000 0.889 388 L HN 0.408 nan 8.230 nan 0.000 0.433 389 L N -0.337 120.688 121.223 -0.329 0.000 2.127 389 L HA -0.186 4.150 4.340 -0.007 0.000 0.211 389 L C 2.448 179.100 176.870 -0.363 0.000 1.089 389 L CA 1.722 56.358 54.840 -0.340 0.000 0.757 389 L CB -0.892 40.966 42.059 -0.335 0.000 0.899 389 L HN 0.390 nan 8.230 nan 0.000 0.434 390 E N -0.275 119.726 120.200 -0.332 0.000 2.107 390 E HA -0.113 4.233 4.350 -0.007 0.000 0.191 390 E C 1.922 178.337 176.600 -0.308 0.000 0.982 390 E CA 1.581 57.816 56.400 -0.274 0.000 0.809 390 E CB -0.208 29.384 29.700 -0.180 0.000 0.756 390 E HN 0.740 nan 8.360 nan 0.000 0.459 391 I N -2.098 118.226 120.570 -0.409 0.000 3.956 391 I HA 0.082 4.248 4.170 -0.007 0.000 0.333 391 I C 1.716 177.662 176.117 -0.286 0.000 1.302 391 I CA -0.051 61.042 61.300 -0.345 0.000 1.122 391 I CB -0.222 37.496 38.000 -0.469 0.000 1.013 391 I HN -0.154 nan 8.210 nan 0.000 0.405 392 L N 1.065 122.063 121.223 -0.374 0.000 2.064 392 L HA -0.182 4.154 4.340 -0.007 0.000 0.216 392 L C 1.967 178.870 176.870 0.055 0.000 1.077 392 L CA 2.242 56.918 54.840 -0.273 0.000 0.766 392 L CB -0.813 40.999 42.059 -0.411 0.000 0.890 392 L HN 0.402 nan 8.230 nan 0.000 0.435 393 F N -2.971 117.001 119.950 0.036 0.000 2.746 393 F HA 0.043 4.566 4.527 -0.006 0.000 0.297 393 F C 1.822 177.667 175.800 0.075 0.000 1.113 393 F CA 0.350 58.373 58.000 0.037 0.000 1.367 393 F CB -0.103 38.792 39.000 -0.174 0.000 1.111 393 F HN -0.031 nan 8.300 nan 0.000 0.590 394 T N -1.041 113.614 114.554 0.169 0.000 3.018 394 T HA 0.375 4.721 4.350 -0.007 0.000 0.246 394 T C 0.959 175.702 174.700 0.070 0.000 1.026 394 T CA 0.697 62.865 62.100 0.114 0.000 1.081 394 T CB 0.231 69.139 68.868 0.067 0.000 0.970 394 T HN 0.401 nan 8.240 nan 0.000 0.475 395 G N 0.714 109.525 108.800 0.019 0.000 2.828 395 G HA2 0.371 4.327 3.960 -0.007 0.000 0.463 395 G HA3 0.371 4.327 3.960 -0.007 0.000 0.463 395 G C -0.291 174.593 174.900 -0.028 0.000 1.394 395 G CA -0.872 44.220 45.100 -0.014 0.000 0.862 395 G HN 1.473 nan 8.290 nan 0.000 0.540 396 V N 0.000 119.910 119.914 -0.007 0.000 2.409 396 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 396 V CA 0.000 62.331 62.300 0.051 0.000 1.235 396 V CB 0.000 31.861 31.823 0.064 0.000 1.184 396 V HN 0.000 nan 8.190 nan 0.000 0.556