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 2hv7_1_A DATA FIRST_RESID 22 DATA SEQUENCE NFIIPKKEIH TVPDMGKWKR SQAYADYIGF ILTLNEGVKG KKLTFEYRVS DATA SEQUENCE EAIEKLVALL NTLDRWIDET PPVDQPSRFG NKAYRTWYAK LDEEAENLVA DATA SEQUENCE TVVPTHLAAA VPEVAVYLKE SVGNSTRIDY GTGHEAAFAA FLCCLCKIGV DATA SEQUENCE LRVDDQIAIV FKVFNRYLEV MRKLQKTYRM EPAGSQGVWG LDDFQFLPFI DATA SEQUENCE WGSSQLIDHP YLEPRHFVDE KAVNENHKDY MFLECILFIT EMKTGPFAEH DATA SEQUENCE SNQLWNISAV PSWSKVNQGL IRMYKAECLE KFPVIQHFKF GSLLPIHPVT DATA SEQUENCE S 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.385 175.510 -0.209 0.000 1.280 22 N CA 0.000 52.916 53.050 -0.222 0.000 0.885 22 N CB 0.000 38.357 38.487 -0.216 0.000 1.341 23 F N 3.222 123.187 119.950 0.024 0.000 2.545 23 F HA 0.392 4.931 4.527 0.021 0.000 0.348 23 F C 1.074 176.900 175.800 0.043 0.000 1.163 23 F CA -0.205 57.817 58.000 0.037 0.000 1.331 23 F CB 0.371 39.388 39.000 0.028 0.000 1.138 23 F HN 0.060 nan 8.300 nan 0.000 0.602 24 I N -0.420 120.298 120.570 0.247 0.000 2.994 24 I HA 0.430 4.609 4.170 0.015 0.000 0.306 24 I C -1.010 175.188 176.117 0.135 0.000 1.195 24 I CA -1.316 60.078 61.300 0.156 0.000 1.001 24 I CB 1.971 40.044 38.000 0.122 0.000 1.244 24 I HN 0.174 nan 8.210 nan 0.000 0.437 25 I N 3.353 123.976 120.570 0.088 0.000 2.664 25 I HA 0.173 4.352 4.170 0.015 0.000 0.284 25 I C -2.054 174.088 176.117 0.042 0.000 1.154 25 I CA -1.246 60.082 61.300 0.047 0.000 1.402 25 I CB -0.629 37.389 38.000 0.030 0.000 1.395 25 I HN 0.364 nan 8.210 nan 0.000 0.545 26 P HA 0.160 nan 4.420 nan 0.000 0.268 26 P C -0.772 176.514 177.300 -0.022 0.000 1.205 26 P CA -0.129 62.959 63.100 -0.019 0.000 0.771 26 P CB 0.526 32.074 31.700 -0.254 0.000 0.858 27 K N 0.798 121.246 120.400 0.081 0.000 2.400 27 K HA 0.582 4.911 4.320 0.015 0.000 0.246 27 K C -0.642 176.068 176.600 0.184 0.000 0.995 27 K CA -1.351 54.999 56.287 0.105 0.000 0.840 27 K CB 1.713 34.290 32.500 0.129 0.000 1.293 27 K HN 0.056 nan 8.250 nan 0.000 0.445 28 K N 0.582 121.084 120.400 0.170 0.000 2.298 28 K HA 0.039 4.368 4.320 0.015 0.000 0.280 28 K C -0.266 176.400 176.600 0.111 0.000 1.032 28 K CA 0.010 56.398 56.287 0.167 0.000 0.958 28 K CB 0.663 33.250 32.500 0.145 0.000 0.978 28 K HN 0.671 nan 8.250 nan 0.000 0.472 29 E N 3.317 123.510 120.200 -0.011 0.000 2.536 29 E HA 0.137 4.496 4.350 0.015 0.000 0.220 29 E C -0.328 175.972 176.600 -0.501 0.000 0.876 29 E CA 0.115 56.358 56.400 -0.262 0.000 1.190 29 E CB 0.547 30.009 29.700 -0.396 0.000 1.191 29 E HN 0.568 nan 8.360 nan 0.000 0.557 30 I N 2.679 122.997 120.570 -0.421 0.000 2.313 30 I HA 0.129 4.308 4.170 0.015 0.000 0.286 30 I C 1.011 177.011 176.117 -0.194 0.000 1.091 30 I CA -0.148 61.014 61.300 -0.230 0.000 1.216 30 I CB 0.418 38.337 38.000 -0.135 0.000 1.434 30 I HN -0.028 nan 8.210 nan 0.000 0.487 31 H N 2.557 121.723 119.070 0.161 0.000 2.604 31 H HA 0.176 4.741 4.556 0.015 0.000 0.273 31 H C 0.990 176.429 175.328 0.185 0.000 0.971 31 H CA 0.522 56.669 56.048 0.164 0.000 1.249 31 H CB 0.642 30.456 29.762 0.085 0.000 1.449 31 H HN 0.505 nan 8.280 nan 0.000 0.512 32 T N -2.483 112.182 114.554 0.186 0.000 2.864 32 T HA 0.358 4.717 4.350 0.015 0.000 0.289 32 T C 1.373 175.901 174.700 -0.286 0.000 1.082 32 T CA -0.574 61.470 62.100 -0.093 0.000 1.009 32 T CB 1.796 70.635 68.868 -0.048 0.000 1.234 32 T HN -0.186 nan 8.240 nan 0.000 0.526 33 V N 1.086 120.695 119.914 -0.508 0.000 2.453 33 V HA 0.041 4.170 4.120 0.015 0.000 0.247 33 V C -0.689 175.324 176.094 -0.136 0.000 1.048 33 V CA 1.115 63.164 62.300 -0.418 0.000 1.049 33 V CB -1.779 29.798 31.823 -0.410 0.000 0.672 33 V HN 0.735 nan 8.190 nan 0.000 0.457 34 P HA -0.110 nan 4.420 nan 0.000 0.221 34 P C 0.947 178.243 177.300 -0.008 0.000 1.145 34 P CA 1.166 64.240 63.100 -0.045 0.000 0.795 34 P CB -0.067 31.609 31.700 -0.041 0.000 0.775 35 D N -1.565 118.843 120.400 0.012 0.000 2.310 35 D HA -0.061 4.588 4.640 0.015 0.000 0.212 35 D C 1.769 178.116 176.300 0.079 0.000 0.965 35 D CA 0.757 54.781 54.000 0.040 0.000 0.879 35 D CB -0.347 40.481 40.800 0.048 0.000 0.921 35 D HN 0.116 nan 8.370 nan 0.000 0.510 36 M N 0.107 119.774 119.600 0.111 0.000 2.346 36 M HA -0.048 4.441 4.480 0.015 0.000 0.263 36 M C 2.169 178.541 176.300 0.120 0.000 1.064 36 M CA 0.780 56.193 55.300 0.188 0.000 1.083 36 M CB -1.239 31.466 32.600 0.176 0.000 1.399 36 M HN -0.007 nan 8.290 nan 0.000 0.435 37 G N 2.046 110.867 108.800 0.034 0.000 2.511 37 G HA2 -0.280 3.689 3.960 0.015 0.000 0.216 37 G HA3 -0.280 3.689 3.960 0.015 0.000 0.216 37 G C 1.485 176.358 174.900 -0.043 0.000 1.218 37 G CA 1.445 46.528 45.100 -0.028 0.000 0.788 37 G HN 0.621 nan 8.290 nan 0.000 0.560 38 K N -0.331 120.062 120.400 -0.012 0.000 2.280 38 K HA -0.065 4.264 4.320 0.015 0.000 0.202 38 K C 2.186 178.782 176.600 -0.006 0.000 1.047 38 K CA 1.132 57.401 56.287 -0.031 0.000 0.942 38 K CB -0.471 32.008 32.500 -0.035 0.000 0.739 38 K HN 0.637 nan 8.250 nan 0.000 0.457 39 W N 2.316 123.519 121.300 -0.162 0.000 2.380 39 W HA -0.157 4.512 4.660 0.015 0.000 0.317 39 W C 0.908 177.329 176.519 -0.164 0.000 1.196 39 W CA 1.205 58.473 57.345 -0.128 0.000 1.307 39 W CB -0.064 29.363 29.460 -0.055 0.000 1.157 39 W HN -0.012 nan 8.180 nan 0.000 0.483 40 K N 0.413 120.483 120.400 -0.550 0.000 2.442 40 K HA -0.137 4.192 4.320 0.015 0.000 0.198 40 K C 1.582 177.746 176.600 -0.727 0.000 1.044 40 K CA 1.241 56.889 56.287 -1.066 0.000 0.948 40 K CB -0.126 31.937 32.500 -0.728 0.000 0.762 40 K HN 0.353 nan 8.250 nan 0.000 0.472 41 R N 0.154 120.429 120.500 -0.374 0.000 2.508 41 R HA 0.100 4.449 4.340 0.015 0.000 0.300 41 R C 0.166 176.377 176.300 -0.149 0.000 0.970 41 R CA -0.163 55.802 56.100 -0.225 0.000 1.102 41 R CB 0.509 30.721 30.300 -0.147 0.000 1.246 41 R HN -0.031 nan 8.270 nan 0.000 0.539 42 S N 0.288 115.904 115.700 -0.140 0.000 2.576 42 S HA -0.004 4.475 4.470 0.015 0.000 0.276 42 S C 1.042 175.604 174.600 -0.063 0.000 1.339 42 S CA -0.609 57.544 58.200 -0.078 0.000 1.039 42 S CB 1.855 65.098 63.200 0.073 0.000 0.902 42 S HN 0.116 nan 8.310 nan 0.000 0.516 43 Q N 2.665 122.373 119.800 -0.154 0.000 2.045 43 Q HA -0.100 4.249 4.340 0.015 0.000 0.206 43 Q C 2.324 178.349 176.000 0.042 0.000 0.991 43 Q CA 2.526 58.274 55.803 -0.092 0.000 0.851 43 Q CB -1.256 27.348 28.738 -0.223 0.000 0.911 43 Q HN 1.001 nan 8.270 nan 0.000 0.418 44 A N -0.420 122.483 122.820 0.139 0.000 1.896 44 A HA -0.295 4.035 4.320 0.015 0.000 0.220 44 A C 2.086 179.785 177.584 0.192 0.000 1.206 44 A CA 1.995 54.207 52.037 0.293 0.000 0.647 44 A CB -1.456 17.918 19.000 0.623 0.000 0.828 44 A HN 0.672 nan 8.150 nan 0.000 0.455 45 Y N 0.308 120.533 120.300 -0.124 0.000 2.070 45 Y HA -0.159 4.401 4.550 0.016 0.000 0.280 45 Y C 2.766 178.542 175.900 -0.206 0.000 1.148 45 Y CA 2.037 59.809 58.100 -0.546 0.000 1.125 45 Y CB -0.634 37.213 38.460 -1.021 0.000 0.975 45 Y HN 0.339 nan 8.280 nan 0.000 0.492 46 A N 0.199 123.076 122.820 0.095 0.000 1.917 46 A HA -0.249 4.080 4.320 0.015 0.000 0.219 46 A C 1.948 179.543 177.584 0.018 0.000 1.182 46 A CA 2.204 54.282 52.037 0.070 0.000 0.633 46 A CB -0.983 18.056 19.000 0.066 0.000 0.819 46 A HN 0.609 nan 8.150 nan 0.000 0.448 47 D N -1.767 118.662 120.400 0.049 0.000 2.084 47 D HA -0.157 4.492 4.640 0.015 0.000 0.194 47 D C 1.741 178.098 176.300 0.096 0.000 0.990 47 D CA 1.631 55.670 54.000 0.066 0.000 0.826 47 D CB -0.591 40.254 40.800 0.074 0.000 0.971 47 D HN 0.561 nan 8.370 nan 0.000 0.453 48 Y N 1.047 121.342 120.300 -0.008 0.000 2.081 48 Y HA -0.258 4.301 4.550 0.014 0.000 0.280 48 Y C 2.321 178.245 175.900 0.041 0.000 1.163 48 Y CA 1.458 59.586 58.100 0.048 0.000 1.135 48 Y CB -0.456 38.008 38.460 0.006 0.000 0.970 48 Y HN -0.059 nan 8.280 nan 0.000 0.498 49 I N 0.227 120.724 120.570 -0.120 0.000 2.252 49 I HA -0.077 4.102 4.170 0.015 0.000 0.245 49 I C 2.439 178.513 176.117 -0.072 0.000 1.102 49 I CA 1.873 63.078 61.300 -0.158 0.000 1.385 49 I CB -0.987 36.851 38.000 -0.270 0.000 1.064 49 I HN 0.277 nan 8.210 nan 0.000 0.414 50 G N -0.150 108.635 108.800 -0.025 0.000 2.418 50 G HA2 -0.332 3.637 3.960 0.015 0.000 0.217 50 G HA3 -0.332 3.637 3.960 0.015 0.000 0.217 50 G C 1.667 176.579 174.900 0.019 0.000 1.158 50 G CA 0.890 45.994 45.100 0.006 0.000 0.771 50 G HN 0.450 nan 8.290 nan 0.000 0.545 51 F N 1.315 121.189 119.950 -0.128 0.000 2.134 51 F HA -0.057 4.479 4.527 0.016 0.000 0.299 51 F C 2.365 178.069 175.800 -0.161 0.000 1.097 51 F CA 0.669 58.577 58.000 -0.154 0.000 1.264 51 F CB -0.125 38.772 39.000 -0.173 0.000 1.001 51 F HN 0.007 nan 8.300 nan 0.000 0.479 52 I N 0.550 120.983 120.570 -0.230 0.000 2.163 52 I HA -0.294 3.886 4.170 0.015 0.000 0.243 52 I C 2.420 178.503 176.117 -0.056 0.000 1.085 52 I CA 1.553 62.762 61.300 -0.151 0.000 1.347 52 I CB -1.464 36.485 38.000 -0.084 0.000 1.044 52 I HN 0.209 nan 8.210 nan 0.000 0.408 53 L N -0.455 120.734 121.223 -0.056 0.000 2.217 53 L HA -0.136 4.213 4.340 0.015 0.000 0.211 53 L C 2.382 179.186 176.870 -0.111 0.000 1.107 53 L CA 1.011 55.833 54.840 -0.030 0.000 0.783 53 L CB -0.970 41.086 42.059 -0.005 0.000 0.919 53 L HN 0.178 nan 8.230 nan 0.000 0.442 54 T N 0.531 114.979 114.554 -0.176 0.000 2.746 54 T HA -0.135 4.224 4.350 0.015 0.000 0.267 54 T C 1.907 176.408 174.700 -0.333 0.000 1.039 54 T CA 1.341 63.316 62.100 -0.209 0.000 1.142 54 T CB -0.220 68.546 68.868 -0.170 0.000 0.866 54 T HN 0.229 nan 8.240 nan 0.000 0.444 55 L N 1.040 121.946 121.223 -0.529 0.000 2.179 55 L HA 0.060 4.409 4.340 0.015 0.000 0.208 55 L C 2.560 179.042 176.870 -0.647 0.000 1.096 55 L CA 0.870 55.265 54.840 -0.741 0.000 0.779 55 L CB -0.676 40.655 42.059 -1.215 0.000 0.922 55 L HN 0.247 nan 8.230 nan 0.000 0.443 56 N N 0.772 119.249 118.700 -0.371 0.000 2.104 56 N HA -0.272 4.477 4.740 0.015 0.000 0.190 56 N C 1.803 177.248 175.510 -0.109 0.000 1.024 56 N CA 1.627 54.636 53.050 -0.070 0.000 0.853 56 N CB 0.056 38.643 38.487 0.166 0.000 1.008 56 N HN 0.193 nan 8.380 nan 0.000 0.424 57 E N -0.703 119.416 120.200 -0.134 0.000 2.106 57 E HA 0.038 4.397 4.350 0.015 0.000 0.192 57 E C 1.904 178.399 176.600 -0.175 0.000 0.984 57 E CA 1.322 57.653 56.400 -0.115 0.000 0.806 57 E CB -0.869 28.775 29.700 -0.093 0.000 0.750 57 E HN 0.490 nan 8.360 nan 0.000 0.458 58 G N 0.020 108.664 108.800 -0.261 0.000 2.479 58 G HA2 -0.216 3.754 3.960 0.015 0.000 0.220 58 G HA3 -0.216 3.754 3.960 0.015 0.000 0.220 58 G C 1.493 176.150 174.900 -0.406 0.000 1.115 58 G CA 1.265 46.172 45.100 -0.322 0.000 0.757 58 G HN 0.354 nan 8.290 nan 0.000 0.560 59 V N -2.408 117.271 119.914 -0.390 0.000 3.590 59 V HA 0.362 4.492 4.120 0.015 0.000 0.265 59 V C 1.090 177.098 176.094 -0.143 0.000 1.239 59 V CA -0.118 61.951 62.300 -0.386 0.000 1.117 59 V CB -0.494 31.122 31.823 -0.346 0.000 0.818 59 V HN 0.165 nan 8.190 nan 0.000 0.451 60 K N 1.826 122.164 120.400 -0.104 0.000 2.472 60 K HA 0.024 4.354 4.320 0.015 0.000 0.269 60 K C 1.342 177.930 176.600 -0.019 0.000 1.056 60 K CA 1.249 57.516 56.287 -0.034 0.000 1.158 60 K CB -0.497 31.982 32.500 -0.036 0.000 0.821 60 K HN 0.974 nan 8.250 nan 0.000 0.486 61 G N 3.439 112.261 108.800 0.037 0.000 2.212 61 G HA2 -0.328 3.642 3.960 0.015 0.000 0.267 61 G HA3 -0.328 3.642 3.960 0.015 0.000 0.267 61 G C -0.412 174.563 174.900 0.126 0.000 1.002 61 G CA 0.815 45.960 45.100 0.075 0.000 0.729 61 G HN 0.597 nan 8.290 nan 0.000 0.517 62 K N 0.311 120.790 120.400 0.132 0.000 2.323 62 K HA 0.375 4.705 4.320 0.015 0.000 0.259 62 K C 0.411 177.201 176.600 0.317 0.000 0.947 62 K CA -0.799 55.572 56.287 0.140 0.000 0.819 62 K CB 1.716 34.031 32.500 -0.308 0.000 1.109 62 K HN 0.157 nan 8.250 nan 0.000 0.429 63 K N 1.967 122.525 120.400 0.264 0.000 2.319 63 K HA 0.051 4.380 4.320 0.015 0.000 0.265 63 K C 1.312 177.818 176.600 -0.157 0.000 1.000 63 K CA -0.090 56.159 56.287 -0.063 0.000 0.943 63 K CB 0.540 32.978 32.500 -0.103 0.000 0.950 63 K HN 0.463 nan 8.250 nan 0.000 0.485 64 L N 1.410 122.313 121.223 -0.534 0.000 2.187 64 L HA -0.193 4.156 4.340 0.015 0.000 0.213 64 L C 1.984 178.795 176.870 -0.098 0.000 1.100 64 L CA 1.468 55.933 54.840 -0.625 0.000 0.765 64 L CB -0.465 41.287 42.059 -0.511 0.000 0.904 64 L HN 0.821 nan 8.230 nan 0.000 0.437 65 T N -3.508 111.014 114.554 -0.053 0.000 3.169 65 T HA -0.006 4.353 4.350 0.015 0.000 0.250 65 T C 0.463 175.227 174.700 0.106 0.000 1.111 65 T CA -0.419 61.687 62.100 0.010 0.000 1.010 65 T CB -0.577 68.251 68.868 -0.066 0.000 0.984 65 T HN -0.023 nan 8.240 nan 0.000 0.537 66 F N 2.974 122.999 119.950 0.124 0.000 2.595 66 F HA 0.118 4.654 4.527 0.015 0.000 0.359 66 F C 0.718 176.594 175.800 0.128 0.000 1.147 66 F CA -0.260 57.858 58.000 0.196 0.000 1.341 66 F CB 0.461 39.691 39.000 0.384 0.000 1.104 66 F HN 0.102 nan 8.300 nan 0.000 0.603 67 E N 5.963 125.884 120.200 -0.466 0.000 1.996 67 E HA 0.059 4.419 4.350 0.015 0.000 0.280 67 E C -1.270 175.331 176.600 0.003 0.000 1.092 67 E CA -0.093 56.123 56.400 -0.306 0.000 0.862 67 E CB 0.322 29.805 29.700 -0.361 0.000 1.066 67 E HN 0.489 nan 8.360 nan 0.000 0.396 68 Y N 0.139 120.541 120.300 0.171 0.000 2.587 68 Y HA 0.524 5.083 4.550 0.014 0.000 0.337 68 Y C 0.146 176.099 175.900 0.087 0.000 1.065 68 Y CA -1.741 56.474 58.100 0.191 0.000 1.126 68 Y CB 0.575 39.164 38.460 0.216 0.000 1.279 68 Y HN 0.053 nan 8.280 nan 0.000 0.489 69 R N 1.544 122.216 120.500 0.287 0.000 2.446 69 R HA 0.263 4.613 4.340 0.015 0.000 0.314 69 R C -1.137 175.309 176.300 0.242 0.000 1.003 69 R CA -0.307 55.897 56.100 0.174 0.000 1.018 69 R CB -0.033 30.335 30.300 0.114 0.000 0.945 69 R HN 0.597 nan 8.270 nan 0.000 0.419 70 V N 2.018 122.020 119.914 0.146 0.000 2.384 70 V HA 0.252 4.381 4.120 0.015 0.000 0.287 70 V C 0.494 176.639 176.094 0.085 0.000 1.020 70 V CA -0.612 61.777 62.300 0.148 0.000 0.850 70 V CB 1.657 33.547 31.823 0.111 0.000 0.987 70 V HN 0.747 nan 8.190 nan 0.000 0.436 71 S N 2.397 118.146 115.700 0.081 0.000 2.509 71 S HA 0.362 4.841 4.470 0.015 0.000 0.297 71 S C 0.984 175.614 174.600 0.050 0.000 1.118 71 S CA -0.493 57.738 58.200 0.052 0.000 1.074 71 S CB 1.661 64.886 63.200 0.041 0.000 1.038 71 S HN 0.862 nan 8.310 nan 0.000 0.498 72 E N 2.850 123.073 120.200 0.037 0.000 2.164 72 E HA -0.288 4.072 4.350 0.015 0.000 0.206 72 E C 2.018 178.642 176.600 0.039 0.000 1.032 72 E CA 2.089 58.510 56.400 0.035 0.000 0.832 72 E CB -0.266 29.450 29.700 0.026 0.000 0.742 72 E HN 0.780 nan 8.360 nan 0.000 0.460 73 A N 0.496 123.337 122.820 0.035 0.000 1.908 73 A HA -0.206 4.123 4.320 0.015 0.000 0.218 73 A C 2.052 179.666 177.584 0.050 0.000 1.181 73 A CA 1.405 53.461 52.037 0.032 0.000 0.627 73 A CB -0.468 18.540 19.000 0.013 0.000 0.818 73 A HN 0.229 nan 8.150 nan 0.000 0.445 74 I N 0.319 120.926 120.570 0.061 0.000 2.127 74 I HA -0.239 3.940 4.170 0.015 0.000 0.241 74 I C 2.365 178.540 176.117 0.097 0.000 1.075 74 I CA 1.683 63.036 61.300 0.090 0.000 1.334 74 I CB -1.793 36.273 38.000 0.109 0.000 1.040 74 I HN 0.485 nan 8.210 nan 0.000 0.405 75 E N 0.759 121.007 120.200 0.080 0.000 2.070 75 E HA -0.233 4.126 4.350 0.015 0.000 0.197 75 E C 2.038 178.677 176.600 0.065 0.000 1.004 75 E CA 1.128 57.569 56.400 0.069 0.000 0.805 75 E CB -0.124 29.607 29.700 0.051 0.000 0.744 75 E HN 0.394 nan 8.360 nan 0.000 0.451 76 K N 0.608 121.044 120.400 0.061 0.000 2.209 76 K HA -0.090 4.240 4.320 0.015 0.000 0.204 76 K C 2.177 178.827 176.600 0.083 0.000 1.048 76 K CA 0.696 57.019 56.287 0.060 0.000 0.940 76 K CB -0.260 32.270 32.500 0.051 0.000 0.729 76 K HN 0.218 nan 8.250 nan 0.000 0.451 77 L N 0.305 121.593 121.223 0.109 0.000 2.068 77 L HA -0.116 4.233 4.340 0.015 0.000 0.204 77 L C 2.329 179.295 176.870 0.160 0.000 1.076 77 L CA 0.517 55.457 54.840 0.167 0.000 0.753 77 L CB -0.308 41.872 42.059 0.203 0.000 0.910 77 L HN -0.152 nan 8.230 nan 0.000 0.439 78 V N 0.076 120.070 119.914 0.132 0.000 2.332 78 V HA -0.326 3.803 4.120 0.015 0.000 0.248 78 V C 2.699 178.828 176.094 0.059 0.000 1.055 78 V CA 1.848 64.211 62.300 0.105 0.000 1.038 78 V CB -0.871 31.010 31.823 0.095 0.000 0.651 78 V HN 0.505 nan 8.190 nan 0.000 0.450 79 A N -0.434 122.415 122.820 0.048 0.000 1.933 79 A HA -0.188 4.141 4.320 0.015 0.000 0.218 79 A C 2.239 179.817 177.584 -0.010 0.000 1.175 79 A CA 2.014 54.061 52.037 0.015 0.000 0.628 79 A CB -0.506 18.507 19.000 0.020 0.000 0.814 79 A HN 0.531 nan 8.150 nan 0.000 0.444 80 L N -0.418 120.819 121.223 0.024 0.000 1.994 80 L HA -0.168 4.182 4.340 0.015 0.000 0.208 80 L C 2.387 179.218 176.870 -0.065 0.000 1.071 80 L CA 1.667 56.505 54.840 -0.004 0.000 0.745 80 L CB -0.278 41.831 42.059 0.083 0.000 0.892 80 L HN 0.416 nan 8.230 nan 0.000 0.431 81 L N 0.064 121.292 121.223 0.009 0.000 2.083 81 L HA -0.237 4.112 4.340 0.015 0.000 0.209 81 L C 2.333 179.145 176.870 -0.097 0.000 1.083 81 L CA 1.139 55.967 54.840 -0.021 0.000 0.752 81 L CB -0.856 41.232 42.059 0.049 0.000 0.899 81 L HN 0.389 nan 8.230 nan 0.000 0.433 82 N N -0.466 118.185 118.700 -0.083 0.000 2.166 82 N HA -0.143 4.606 4.740 0.015 0.000 0.186 82 N C 1.827 177.226 175.510 -0.185 0.000 1.019 82 N CA 1.772 54.762 53.050 -0.100 0.000 0.856 82 N CB -0.555 37.898 38.487 -0.056 0.000 0.993 82 N HN 0.287 nan 8.380 nan 0.000 0.426 83 T N 1.104 115.492 114.554 -0.277 0.000 2.759 83 T HA -0.089 4.270 4.350 0.015 0.000 0.269 83 T C 1.926 176.056 174.700 -0.950 0.000 1.042 83 T CA 0.674 62.446 62.100 -0.546 0.000 1.140 83 T CB -0.218 68.315 68.868 -0.558 0.000 0.864 83 T HN 0.042 nan 8.240 nan 0.000 0.455 84 L N 1.389 122.213 121.223 -0.665 0.000 2.056 84 L HA -0.033 4.316 4.340 0.015 0.000 0.207 84 L C 2.438 179.310 176.870 0.003 0.000 1.078 84 L CA 1.540 56.141 54.840 -0.399 0.000 0.749 84 L CB -0.691 41.327 42.059 -0.068 0.000 0.901 84 L HN 0.226 nan 8.230 nan 0.000 0.433 85 D N -0.194 120.158 120.400 -0.080 0.000 2.092 85 D HA -0.285 4.364 4.640 0.015 0.000 0.193 85 D C 2.344 178.651 176.300 0.012 0.000 0.994 85 D CA 1.504 55.479 54.000 -0.041 0.000 0.828 85 D CB 0.074 40.827 40.800 -0.078 0.000 0.963 85 D HN 0.219 nan 8.370 nan 0.000 0.450 86 R N -0.483 119.989 120.500 -0.046 0.000 2.096 86 R HA -0.183 4.167 4.340 0.015 0.000 0.240 86 R C 2.500 178.931 176.300 0.217 0.000 1.139 86 R CA 1.991 58.112 56.100 0.034 0.000 0.952 86 R CB -0.559 29.734 30.300 -0.012 0.000 0.854 86 R HN 0.273 nan 8.270 nan 0.000 0.436 87 W N 0.813 122.218 121.300 0.174 0.000 2.364 87 W HA -0.109 4.555 4.660 0.007 0.000 0.281 87 W C 1.918 178.652 176.519 0.358 0.000 1.219 87 W CA 0.442 57.917 57.345 0.218 0.000 1.220 87 W CB -0.701 28.828 29.460 0.114 0.000 1.127 87 W HN 0.215 nan 8.180 nan 0.000 0.556 88 I N 0.163 121.055 120.570 0.536 0.000 2.226 88 I HA -0.284 3.895 4.170 0.015 0.000 0.245 88 I C 2.003 178.237 176.117 0.196 0.000 1.100 88 I CA 1.580 63.061 61.300 0.302 0.000 1.374 88 I CB -0.704 37.292 38.000 -0.008 0.000 1.057 88 I HN -0.183 nan 8.210 nan 0.000 0.413 89 D N 0.989 121.472 120.400 0.139 0.000 2.144 89 D HA -0.170 4.479 4.640 0.015 0.000 0.199 89 D C 1.998 178.372 176.300 0.123 0.000 0.984 89 D CA 1.168 55.221 54.000 0.088 0.000 0.834 89 D CB -0.283 40.552 40.800 0.059 0.000 0.955 89 D HN 0.423 nan 8.370 nan 0.000 0.465 90 E N -0.421 119.889 120.200 0.183 0.000 2.409 90 E HA -0.031 4.329 4.350 0.015 0.000 0.198 90 E C -0.012 176.682 176.600 0.156 0.000 1.024 90 E CA 0.648 57.144 56.400 0.161 0.000 0.861 90 E CB 0.248 30.061 29.700 0.188 0.000 0.788 90 E HN 0.035 nan 8.360 nan 0.000 0.521 91 T N 2.827 117.514 114.554 0.221 0.000 3.327 91 T HA 0.188 4.547 4.350 0.015 0.000 0.373 91 T C -2.592 172.267 174.700 0.265 0.000 1.589 91 T CA -1.322 60.921 62.100 0.238 0.000 1.497 91 T CB 1.126 70.181 68.868 0.311 0.000 1.032 91 T HN 0.004 nan 8.240 nan 0.000 0.640 92 P HA 0.300 nan 4.420 nan 0.000 0.271 92 P C -2.720 174.678 177.300 0.164 0.000 1.216 92 P CA -1.533 61.632 63.100 0.109 0.000 0.776 92 P CB -0.095 31.640 31.700 0.058 0.000 0.881 93 P HA -0.059 nan 4.420 nan 0.000 0.265 93 P C -0.044 177.329 177.300 0.121 0.000 1.187 93 P CA 0.118 63.331 63.100 0.187 0.000 0.766 93 P CB 0.014 31.751 31.700 0.063 0.000 0.820 94 V N -0.226 119.763 119.914 0.126 0.000 2.963 94 V HA 0.077 4.206 4.120 0.015 0.000 0.306 94 V C 0.907 177.034 176.094 0.056 0.000 1.077 94 V CA 0.262 62.610 62.300 0.080 0.000 1.124 94 V CB 0.352 32.219 31.823 0.074 0.000 0.987 94 V HN 0.465 nan 8.190 nan 0.000 0.487 95 D N 1.010 121.433 120.400 0.039 0.000 2.339 95 D HA 0.028 4.677 4.640 0.015 0.000 0.217 95 D C 1.069 177.381 176.300 0.020 0.000 1.050 95 D CA 0.176 54.191 54.000 0.024 0.000 0.856 95 D CB 0.450 41.261 40.800 0.018 0.000 0.922 95 D HN 0.940 nan 8.370 nan 0.000 0.518 96 Q N 1.113 120.930 119.800 0.027 0.000 2.414 96 Q HA -0.012 4.338 4.340 0.015 0.000 0.288 96 Q C -1.773 174.236 176.000 0.015 0.000 1.086 96 Q CA -0.765 55.052 55.803 0.023 0.000 0.943 96 Q CB 0.193 28.950 28.738 0.031 0.000 1.282 96 Q HN -0.177 nan 8.270 nan 0.000 0.438 97 P HA -0.300 nan 4.420 nan 0.000 0.208 97 P C -0.146 177.152 177.300 -0.004 0.000 0.999 97 P CA 1.819 64.918 63.100 -0.002 0.000 0.988 97 P CB -0.315 31.384 31.700 -0.000 0.000 0.745 98 S N -2.556 113.147 115.700 0.005 0.000 3.502 98 S HA -0.199 4.280 4.470 0.015 0.000 0.850 98 S C 0.898 175.476 174.600 -0.037 0.000 1.225 98 S CA 0.985 59.192 58.200 0.012 0.000 0.900 98 S CB -0.334 62.889 63.200 0.038 0.000 0.562 98 S HN 0.560 nan 8.310 nan 0.000 0.306 99 R N 1.206 121.670 120.500 -0.061 0.000 2.556 99 R HA 0.391 4.741 4.340 0.015 0.000 0.276 99 R C 0.681 176.712 176.300 -0.449 0.000 0.931 99 R CA -0.164 55.776 56.100 -0.267 0.000 1.061 99 R CB 0.080 30.155 30.300 -0.375 0.000 1.432 99 R HN 0.410 nan 8.270 nan 0.000 0.547 100 F N 1.482 121.437 119.950 0.008 0.000 3.114 100 F HA 0.538 5.074 4.527 0.015 0.000 0.195 100 F C 1.336 177.145 175.800 0.015 0.000 1.540 100 F CA -0.562 57.442 58.000 0.007 0.000 0.910 100 F CB -0.584 38.417 39.000 0.001 0.000 1.972 100 F HN -0.060 nan 8.300 nan 0.000 0.385 101 G N 1.415 110.369 108.800 0.257 0.000 2.321 101 G HA2 0.009 3.978 3.960 0.015 0.000 0.237 101 G HA3 0.009 3.978 3.960 0.015 0.000 0.237 101 G C -0.357 174.627 174.900 0.141 0.000 1.282 101 G CA -0.293 44.887 45.100 0.133 0.000 0.886 101 G HN 0.400 nan 8.290 nan 0.000 0.528 102 N N 1.304 120.103 118.700 0.164 0.000 2.518 102 N HA 0.025 4.774 4.740 0.015 0.000 0.266 102 N C 1.121 176.731 175.510 0.167 0.000 1.196 102 N CA -0.108 53.052 53.050 0.182 0.000 0.947 102 N CB 0.702 39.348 38.487 0.265 0.000 1.098 102 N HN 0.484 nan 8.380 nan 0.000 0.450 103 K N 2.072 122.549 120.400 0.129 0.000 2.487 103 K HA 0.052 4.381 4.320 0.015 0.000 0.192 103 K C 1.201 177.844 176.600 0.072 0.000 1.027 103 K CA 0.149 56.495 56.287 0.098 0.000 1.054 103 K CB 0.229 32.776 32.500 0.078 0.000 0.824 103 K HN 0.522 nan 8.250 nan 0.000 0.510 104 A N 0.521 123.390 122.820 0.081 0.000 2.209 104 A HA -0.145 4.185 4.320 0.015 0.000 0.212 104 A C 1.765 179.170 177.584 -0.299 0.000 1.158 104 A CA 0.541 52.590 52.037 0.019 0.000 0.742 104 A CB -0.476 18.652 19.000 0.213 0.000 0.790 104 A HN 0.417 nan 8.150 nan 0.000 0.472 105 Y N 0.851 120.824 120.300 -0.545 0.000 2.224 105 Y HA -0.208 4.353 4.550 0.017 0.000 0.289 105 Y C 2.352 178.191 175.900 -0.101 0.000 1.146 105 Y CA 1.982 59.713 58.100 -0.614 0.000 1.182 105 Y CB -0.150 38.103 38.460 -0.344 0.000 0.983 105 Y HN 0.303 nan 8.280 nan 0.000 0.524 106 R N -0.970 119.568 120.500 0.063 0.000 2.115 106 R HA -0.105 4.245 4.340 0.015 0.000 0.230 106 R C 2.034 178.336 176.300 0.002 0.000 1.111 106 R CA 1.717 57.865 56.100 0.081 0.000 0.976 106 R CB -0.520 29.835 30.300 0.092 0.000 0.870 106 R HN 0.296 nan 8.270 nan 0.000 0.445 107 T N 0.020 114.553 114.554 -0.036 0.000 2.812 107 T HA -0.161 4.198 4.350 0.015 0.000 0.264 107 T C 1.214 175.861 174.700 -0.088 0.000 1.042 107 T CA 0.980 63.049 62.100 -0.052 0.000 1.140 107 T CB -0.283 68.573 68.868 -0.020 0.000 0.870 107 T HN 0.425 nan 8.240 nan 0.000 0.445 108 W N 1.146 122.276 121.300 -0.284 0.000 2.311 108 W HA -0.258 4.414 4.660 0.020 0.000 0.326 108 W C 2.150 178.493 176.519 -0.292 0.000 1.239 108 W CA 1.246 58.426 57.345 -0.274 0.000 1.258 108 W CB -0.843 28.392 29.460 -0.375 0.000 1.165 108 W HN 0.281 nan 8.180 nan 0.000 0.466 109 Y N 1.071 121.174 120.300 -0.327 0.000 2.193 109 Y HA -0.319 4.242 4.550 0.019 0.000 0.285 109 Y C 2.315 177.999 175.900 -0.359 0.000 1.166 109 Y CA 2.946 60.806 58.100 -0.400 0.000 1.181 109 Y CB -0.982 37.335 38.460 -0.238 0.000 0.976 109 Y HN 0.039 nan 8.280 nan 0.000 0.520 110 A N -0.084 122.595 122.820 -0.235 0.000 1.933 110 A HA -0.221 4.108 4.320 0.015 0.000 0.218 110 A C 2.166 179.480 177.584 -0.450 0.000 1.175 110 A CA 1.909 53.798 52.037 -0.248 0.000 0.628 110 A CB -0.693 18.229 19.000 -0.129 0.000 0.814 110 A HN 0.462 nan 8.150 nan 0.000 0.444 111 K N -0.349 119.696 120.400 -0.591 0.000 2.057 111 K HA -0.120 4.209 4.320 0.015 0.000 0.207 111 K C 1.769 177.824 176.600 -0.908 0.000 1.049 111 K CA 1.559 57.345 56.287 -0.835 0.000 0.931 111 K CB -0.493 31.336 32.500 -1.118 0.000 0.714 111 K HN 0.334 nan 8.250 nan 0.000 0.440 112 L N 1.384 122.116 121.223 -0.819 0.000 2.046 112 L HA -0.184 4.165 4.340 0.015 0.000 0.208 112 L C 2.033 178.625 176.870 -0.463 0.000 1.077 112 L CA 2.276 56.820 54.840 -0.493 0.000 0.747 112 L CB -0.775 40.872 42.059 -0.687 0.000 0.896 112 L HN 0.434 nan 8.230 nan 0.000 0.432 113 D N -0.985 119.053 120.400 -0.603 0.000 2.117 113 D HA -0.225 4.425 4.640 0.015 0.000 0.197 113 D C 1.758 177.917 176.300 -0.235 0.000 0.987 113 D CA 1.137 54.905 54.000 -0.386 0.000 0.829 113 D CB 0.159 40.777 40.800 -0.302 0.000 0.961 113 D HN 0.467 nan 8.370 nan 0.000 0.460 114 E N 0.161 120.204 120.200 -0.262 0.000 2.106 114 E HA -0.118 4.241 4.350 0.015 0.000 0.192 114 E C 1.490 177.992 176.600 -0.164 0.000 0.984 114 E CA 0.832 57.111 56.400 -0.201 0.000 0.806 114 E CB 0.110 29.667 29.700 -0.237 0.000 0.750 114 E HN 0.436 nan 8.360 nan 0.000 0.458 115 E N -0.779 119.310 120.200 -0.184 0.000 2.538 115 E HA 0.186 4.546 4.350 0.015 0.000 0.207 115 E C 1.432 178.047 176.600 0.025 0.000 1.002 115 E CA 0.131 56.494 56.400 -0.062 0.000 0.952 115 E CB 0.775 30.453 29.700 -0.038 0.000 1.031 115 E HN 0.100 nan 8.360 nan 0.000 0.476 116 A N 1.638 124.439 122.820 -0.031 0.000 1.877 116 A HA -0.209 4.120 4.320 0.015 0.000 0.216 116 A C 2.028 179.621 177.584 0.015 0.000 1.186 116 A CA 1.317 53.346 52.037 -0.013 0.000 0.620 116 A CB -0.214 18.753 19.000 -0.054 0.000 0.822 116 A HN 0.165 nan 8.150 nan 0.000 0.443 117 E N 0.082 120.282 120.200 0.001 0.000 2.017 117 E HA -0.201 4.158 4.350 0.015 0.000 0.193 117 E C 1.708 178.320 176.600 0.021 0.000 0.997 117 E CA 1.142 57.548 56.400 0.010 0.000 0.804 117 E CB -0.433 29.264 29.700 -0.005 0.000 0.757 117 E HN 0.517 nan 8.360 nan 0.000 0.448 118 N N 0.932 119.643 118.700 0.017 0.000 2.182 118 N HA -0.189 4.560 4.740 0.015 0.000 0.192 118 N C 1.883 177.420 175.510 0.045 0.000 1.007 118 N CA 1.019 54.086 53.050 0.028 0.000 0.873 118 N CB -0.232 38.272 38.487 0.027 0.000 0.998 118 N HN 0.197 nan 8.380 nan 0.000 0.436 119 L N -0.146 121.111 121.223 0.058 0.000 2.084 119 L HA -0.019 4.331 4.340 0.015 0.000 0.202 119 L C 2.186 179.102 176.870 0.077 0.000 1.074 119 L CA 0.414 55.293 54.840 0.065 0.000 0.757 119 L CB -0.323 41.773 42.059 0.060 0.000 0.918 119 L HN -0.084 nan 8.230 nan 0.000 0.444 120 V N 0.507 120.477 119.914 0.093 0.000 2.380 120 V HA -0.340 3.790 4.120 0.015 0.000 0.251 120 V C 2.759 178.890 176.094 0.061 0.000 1.063 120 V CA 1.774 64.146 62.300 0.120 0.000 1.055 120 V CB -1.049 30.858 31.823 0.140 0.000 0.657 120 V HN 0.510 nan 8.190 nan 0.000 0.455 121 A N 0.811 123.655 122.820 0.039 0.000 2.032 121 A HA -0.276 4.053 4.320 0.015 0.000 0.221 121 A C 2.414 180.015 177.584 0.028 0.000 1.165 121 A CA 2.512 54.563 52.037 0.022 0.000 0.645 121 A CB -0.943 18.068 19.000 0.018 0.000 0.807 121 A HN 0.697 nan 8.150 nan 0.000 0.453 122 T N -3.934 110.644 114.554 0.039 0.000 3.035 122 T HA 0.074 4.433 4.350 0.015 0.000 0.268 122 T C 1.310 176.032 174.700 0.038 0.000 1.109 122 T CA 1.286 63.409 62.100 0.038 0.000 1.119 122 T CB 0.025 68.918 68.868 0.042 0.000 0.900 122 T HN 0.114 nan 8.240 nan 0.000 0.503 123 V N 0.315 120.252 119.914 0.040 0.000 3.523 123 V HA 0.297 4.426 4.120 0.015 0.000 0.255 123 V C 0.713 176.812 176.094 0.007 0.000 1.226 123 V CA -0.050 62.268 62.300 0.030 0.000 1.092 123 V CB 0.751 32.602 31.823 0.046 0.000 0.817 123 V HN 0.333 nan 8.190 nan 0.000 0.458 124 V N 3.824 123.738 119.914 0.000 0.000 2.394 124 V HA 0.365 4.494 4.120 0.015 0.000 0.282 124 V C -1.996 174.102 176.094 0.007 0.000 1.031 124 V CA -1.728 60.559 62.300 -0.022 0.000 0.881 124 V CB 1.362 33.147 31.823 -0.065 0.000 0.982 124 V HN 0.306 nan 8.190 nan 0.000 0.451 125 P HA 0.108 nan 4.420 nan 0.000 0.269 125 P C 0.917 178.284 177.300 0.113 0.000 1.215 125 P CA -0.020 63.147 63.100 0.113 0.000 0.780 125 P CB 0.679 32.526 31.700 0.245 0.000 0.898 126 T N 0.498 115.126 114.554 0.123 0.000 2.720 126 T HA -0.187 4.172 4.350 0.015 0.000 0.268 126 T C 1.574 176.349 174.700 0.125 0.000 1.037 126 T CA 1.840 63.996 62.100 0.094 0.000 1.144 126 T CB -0.885 68.028 68.868 0.075 0.000 0.864 126 T HN 0.660 nan 8.240 nan 0.000 0.444 127 H N 0.913 119.994 119.070 0.019 0.000 2.560 127 H HA 0.076 4.637 4.556 0.008 0.000 0.283 127 H C 1.197 176.557 175.328 0.053 0.000 1.028 127 H CA 0.681 56.750 56.048 0.035 0.000 1.221 127 H CB -0.592 29.190 29.762 0.034 0.000 1.363 127 H HN 0.361 nan 8.280 nan 0.000 0.594 128 L N 0.307 121.382 121.223 -0.247 0.000 3.066 128 L HA 0.392 4.741 4.340 0.015 0.000 0.265 128 L C 2.174 178.936 176.870 -0.180 0.000 1.232 128 L CA 0.164 54.849 54.840 -0.258 0.000 1.031 128 L CB 0.226 42.075 42.059 -0.349 0.000 1.379 128 L HN 0.203 nan 8.230 nan 0.000 0.563 129 A N 1.262 124.036 122.820 -0.077 0.000 1.870 129 A HA -0.335 3.995 4.320 0.015 0.000 0.219 129 A C 2.509 180.037 177.584 -0.094 0.000 1.224 129 A CA 2.391 54.393 52.037 -0.059 0.000 0.650 129 A CB -0.673 18.323 19.000 -0.006 0.000 0.836 129 A HN 0.451 nan 8.150 nan 0.000 0.454 130 A N -0.778 122.021 122.820 -0.035 0.000 2.104 130 A HA 0.002 4.331 4.320 0.015 0.000 0.223 130 A C 2.334 179.816 177.584 -0.169 0.000 1.164 130 A CA 2.491 54.538 52.037 0.016 0.000 0.659 130 A CB -0.904 18.222 19.000 0.210 0.000 0.808 130 A HN 1.354 nan 8.150 nan 0.000 0.465 131 A N -0.957 121.484 122.820 -0.630 0.000 2.016 131 A HA 0.203 4.533 4.320 0.015 0.000 0.217 131 A C 2.095 179.438 177.584 -0.402 0.000 1.162 131 A CA 1.119 52.527 52.037 -1.049 0.000 0.662 131 A CB -0.635 17.429 19.000 -1.561 0.000 0.812 131 A HN 0.367 nan 8.150 nan 0.000 0.450 132 V N 0.957 120.727 119.914 -0.240 0.000 2.233 132 V HA -0.253 3.876 4.120 0.015 0.000 0.252 132 V C 0.000 176.065 176.094 -0.048 0.000 1.063 132 V CA 2.871 65.109 62.300 -0.104 0.000 1.032 132 V CB -1.728 30.059 31.823 -0.060 0.000 0.645 132 V HN 0.389 nan 8.190 nan 0.000 0.446 133 P HA -0.190 nan 4.420 nan 0.000 0.215 133 P C 1.709 179.014 177.300 0.009 0.000 1.153 133 P CA 1.831 64.928 63.100 -0.006 0.000 0.853 133 P CB 0.007 31.711 31.700 0.006 0.000 0.788 134 E N -0.344 119.867 120.200 0.018 0.000 2.077 134 E HA -0.150 4.210 4.350 0.015 0.000 0.193 134 E C 1.701 178.377 176.600 0.127 0.000 0.989 134 E CA 1.293 57.738 56.400 0.075 0.000 0.800 134 E CB -0.459 29.331 29.700 0.150 0.000 0.746 134 E HN -0.057 nan 8.360 nan 0.000 0.452 135 V N 0.991 120.960 119.914 0.091 0.000 2.379 135 V HA -0.156 3.973 4.120 0.015 0.000 0.245 135 V C 2.427 178.697 176.094 0.292 0.000 1.044 135 V CA 1.569 63.981 62.300 0.187 0.000 1.036 135 V CB -0.626 31.221 31.823 0.041 0.000 0.664 135 V HN 0.464 nan 8.190 nan 0.000 0.453 136 A N -0.111 122.806 122.820 0.161 0.000 2.019 136 A HA -0.125 4.204 4.320 0.015 0.000 0.219 136 A C 2.381 180.003 177.584 0.064 0.000 1.164 136 A CA 1.742 53.852 52.037 0.122 0.000 0.644 136 A CB -0.568 18.463 19.000 0.052 0.000 0.805 136 A HN 0.331 nan 8.150 nan 0.000 0.449 137 V N -1.170 118.744 119.914 -0.000 0.000 2.255 137 V HA -0.336 3.794 4.120 0.015 0.000 0.247 137 V C 2.340 178.346 176.094 -0.146 0.000 1.051 137 V CA 2.264 64.482 62.300 -0.137 0.000 1.018 137 V CB -1.196 30.458 31.823 -0.281 0.000 0.641 137 V HN 0.683 nan 8.190 nan 0.000 0.445 138 Y N -0.508 119.812 120.300 0.034 0.000 2.193 138 Y HA -0.263 4.294 4.550 0.013 0.000 0.285 138 Y C 2.249 178.186 175.900 0.061 0.000 1.166 138 Y CA 1.750 59.872 58.100 0.037 0.000 1.181 138 Y CB -0.775 37.735 38.460 0.083 0.000 0.976 138 Y HN 0.208 nan 8.280 nan 0.000 0.520 139 L N 0.828 122.124 121.223 0.121 0.000 2.042 139 L HA -0.216 4.134 4.340 0.015 0.000 0.210 139 L C 1.890 178.780 176.870 0.034 0.000 1.076 139 L CA 1.896 56.648 54.840 -0.147 0.000 0.749 139 L CB -0.641 41.217 42.059 -0.335 0.000 0.893 139 L HN 0.077 nan 8.230 nan 0.000 0.432 140 K N -0.717 119.711 120.400 0.046 0.000 2.365 140 K HA -0.051 4.279 4.320 0.015 0.000 0.199 140 K C 1.325 178.074 176.600 0.248 0.000 1.045 140 K CA 0.783 57.130 56.287 0.100 0.000 0.962 140 K CB 0.062 32.592 32.500 0.051 0.000 0.759 140 K HN 0.401 nan 8.250 nan 0.000 0.469 141 E N -0.097 120.220 120.200 0.196 0.000 2.481 141 E HA 0.005 4.364 4.350 0.015 0.000 0.198 141 E C 0.876 177.704 176.600 0.380 0.000 1.027 141 E CA 0.266 56.808 56.400 0.235 0.000 0.900 141 E CB 0.855 30.590 29.700 0.058 0.000 0.993 141 E HN 0.206 nan 8.360 nan 0.000 0.482 142 S N -0.359 115.582 115.700 0.401 0.000 2.557 142 S HA 0.030 4.509 4.470 0.015 0.000 0.223 142 S C 1.495 176.461 174.600 0.609 0.000 0.969 142 S CA 0.003 58.519 58.200 0.526 0.000 0.927 142 S CB 0.002 63.549 63.200 0.580 0.000 0.806 142 S HN 0.091 nan 8.310 nan 0.000 0.489 143 V N -2.729 117.497 119.914 0.519 0.000 3.477 143 V HA 0.739 4.868 4.120 0.015 0.000 0.297 143 V C 0.866 177.235 176.094 0.458 0.000 1.433 143 V CA -0.009 62.611 62.300 0.533 0.000 1.052 143 V CB -0.602 31.610 31.823 0.647 0.000 0.895 143 V HN 0.811 nan 8.190 nan 0.000 0.438 144 G N 0.952 109.745 108.800 -0.012 0.000 2.498 144 G HA2 -0.130 3.839 3.960 0.015 0.000 0.651 144 G HA3 -0.130 3.839 3.960 0.015 0.000 0.651 144 G C -0.957 173.771 174.900 -0.287 0.000 1.284 144 G CA -0.154 44.613 45.100 -0.556 0.000 0.950 144 G HN 0.575 nan 8.290 nan 0.000 0.511 145 N N 0.147 118.700 118.700 -0.245 0.000 2.437 145 N HA 0.380 5.130 4.740 0.015 0.000 0.259 145 N C 1.479 176.918 175.510 -0.118 0.000 0.983 145 N CA 0.501 53.473 53.050 -0.130 0.000 0.937 145 N CB 1.668 40.124 38.487 -0.052 0.000 1.122 145 N HN 0.678 nan 8.380 nan 0.000 0.499 146 S N 2.672 118.275 115.700 -0.162 0.000 2.374 146 S HA -0.152 4.327 4.470 0.015 0.000 0.227 146 S C 1.414 176.007 174.600 -0.011 0.000 1.037 146 S CA 2.154 60.333 58.200 -0.035 0.000 1.024 146 S CB -0.042 62.982 63.200 -0.293 0.000 0.861 146 S HN 0.736 nan 8.310 nan 0.000 0.456 147 T N 0.761 115.275 114.554 -0.066 0.000 2.777 147 T HA 0.037 4.396 4.350 0.015 0.000 0.266 147 T C 1.973 176.643 174.700 -0.050 0.000 1.040 147 T CA 0.999 63.073 62.100 -0.044 0.000 1.141 147 T CB -0.188 68.650 68.868 -0.050 0.000 0.868 147 T HN 0.326 nan 8.240 nan 0.000 0.444 148 R N 0.187 120.641 120.500 -0.076 0.000 2.362 148 R HA 0.331 4.680 4.340 0.015 0.000 0.227 148 R C -0.143 176.088 176.300 -0.116 0.000 0.905 148 R CA -0.121 55.925 56.100 -0.089 0.000 1.067 148 R CB -0.039 30.215 30.300 -0.077 0.000 1.078 148 R HN 0.336 nan 8.270 nan 0.000 0.516 149 I N 3.173 123.639 120.570 -0.174 0.000 6.373 149 I HA -0.346 3.833 4.170 0.015 0.000 0.126 149 I C -0.950 175.008 176.117 -0.266 0.000 1.554 149 I CA 0.786 61.878 61.300 -0.346 0.000 2.468 149 I CB -1.484 36.388 38.000 -0.213 0.000 2.951 149 I HN 0.340 nan 8.210 nan 0.000 0.282 150 D N 2.329 122.593 120.400 -0.226 0.000 2.626 150 D HA 0.711 5.360 4.640 0.015 0.000 0.278 150 D C -0.960 175.377 176.300 0.062 0.000 1.211 150 D CA -0.813 53.180 54.000 -0.012 0.000 0.903 150 D CB 1.683 42.508 40.800 0.042 0.000 1.408 150 D HN 0.146 nan 8.370 nan 0.000 0.454 151 Y N -0.747 119.626 120.300 0.123 0.000 2.521 151 Y HA 0.550 5.108 4.550 0.014 0.000 0.328 151 Y C -1.070 175.109 175.900 0.466 0.000 1.151 151 Y CA -0.103 58.102 58.100 0.176 0.000 1.054 151 Y CB 1.653 40.122 38.460 0.015 0.000 1.338 151 Y HN 0.896 nan 8.280 nan 0.000 0.453 152 G N 0.673 109.499 108.800 0.043 0.000 2.663 152 G HA2 0.343 4.312 3.960 0.015 0.000 0.299 152 G HA3 0.343 4.312 3.960 0.015 0.000 0.299 152 G C 0.236 175.113 174.900 -0.038 0.000 1.372 152 G CA -0.243 44.932 45.100 0.125 0.000 0.781 152 G HN 0.934 nan 8.290 nan 0.000 0.491 153 T N -2.086 112.572 114.554 0.173 0.000 2.869 153 T HA -0.026 4.333 4.350 0.015 0.000 0.270 153 T C 2.343 177.142 174.700 0.164 0.000 1.082 153 T CA 2.126 64.379 62.100 0.256 0.000 1.123 153 T CB -0.403 68.675 68.868 0.350 0.000 0.856 153 T HN 1.041 nan 8.240 nan 0.000 0.499 154 G N 0.878 109.685 108.800 0.012 0.000 2.418 154 G HA2 -0.182 3.787 3.960 0.015 0.000 0.217 154 G HA3 -0.182 3.787 3.960 0.015 0.000 0.217 154 G C 1.249 176.065 174.900 -0.141 0.000 1.158 154 G CA 0.813 45.852 45.100 -0.103 0.000 0.771 154 G HN 0.683 nan 8.290 nan 0.000 0.545 155 H N -0.532 118.512 119.070 -0.043 0.000 2.403 155 H HA 0.134 4.699 4.556 0.015 0.000 0.298 155 H C 2.313 177.768 175.328 0.211 0.000 1.059 155 H CA 1.069 57.118 56.048 0.002 0.000 1.363 155 H CB 0.083 29.724 29.762 -0.202 0.000 1.410 155 H HN 0.427 nan 8.280 nan 0.000 0.528 156 E N 1.154 121.549 120.200 0.324 0.000 2.070 156 E HA -0.263 4.096 4.350 0.015 0.000 0.197 156 E C 2.371 179.328 176.600 0.596 0.000 1.004 156 E CA 1.066 57.818 56.400 0.587 0.000 0.805 156 E CB -0.120 29.925 29.700 0.574 0.000 0.744 156 E HN 0.471 nan 8.360 nan 0.000 0.451 157 A N 1.414 124.529 122.820 0.492 0.000 1.873 157 A HA -0.236 4.094 4.320 0.015 0.000 0.218 157 A C 2.485 180.375 177.584 0.510 0.000 1.193 157 A CA 2.506 54.872 52.037 0.548 0.000 0.629 157 A CB -1.149 18.060 19.000 0.347 0.000 0.826 157 A HN 0.470 nan 8.150 nan 0.000 0.447 158 A N -1.805 121.215 122.820 0.333 0.000 1.986 158 A HA -0.124 4.205 4.320 0.015 0.000 0.220 158 A C 2.042 179.868 177.584 0.404 0.000 1.171 158 A CA 1.796 53.997 52.037 0.273 0.000 0.640 158 A CB -0.688 18.433 19.000 0.201 0.000 0.811 158 A HN 0.697 nan 8.150 nan 0.000 0.451 159 F N 0.507 120.648 119.950 0.317 0.000 2.259 159 F HA 0.085 4.620 4.527 0.014 0.000 0.298 159 F C 2.468 178.506 175.800 0.397 0.000 1.088 159 F CA 0.750 58.889 58.000 0.232 0.000 1.358 159 F CB -0.299 38.539 39.000 -0.270 0.000 1.040 159 F HN 0.248 nan 8.300 nan 0.000 0.505 160 A N 0.238 123.385 122.820 0.545 0.000 1.902 160 A HA -0.053 4.276 4.320 0.015 0.000 0.217 160 A C 2.399 180.201 177.584 0.363 0.000 1.181 160 A CA 1.679 54.037 52.037 0.535 0.000 0.623 160 A CB -1.466 17.932 19.000 0.663 0.000 0.818 160 A HN 0.419 nan 8.150 nan 0.000 0.443 161 A N -1.119 121.927 122.820 0.378 0.000 1.930 161 A HA 0.004 4.333 4.320 0.015 0.000 0.217 161 A C 1.983 179.393 177.584 -0.291 0.000 1.175 161 A CA 1.492 53.559 52.037 0.050 0.000 0.627 161 A CB -0.742 18.192 19.000 -0.111 0.000 0.815 161 A HN 0.722 nan 8.150 nan 0.000 0.443 162 F N 0.871 120.670 119.950 -0.251 0.000 2.087 162 F HA -0.240 4.293 4.527 0.010 0.000 0.299 162 F C 1.793 177.401 175.800 -0.321 0.000 1.100 162 F CA 2.097 59.946 58.000 -0.252 0.000 1.226 162 F CB -0.408 38.437 39.000 -0.259 0.000 0.983 162 F HN 0.160 nan 8.300 nan 0.000 0.479 163 L N -1.010 119.910 121.223 -0.505 0.000 2.109 163 L HA -0.174 4.175 4.340 0.015 0.000 0.207 163 L C 2.860 179.406 176.870 -0.540 0.000 1.086 163 L CA 1.050 55.583 54.840 -0.512 0.000 0.760 163 L CB -1.052 40.932 42.059 -0.125 0.000 0.910 163 L HN 0.439 nan 8.230 nan 0.000 0.437 164 C N -0.028 118.798 119.300 -0.791 0.000 2.393 164 C HA -0.259 4.210 4.460 0.015 0.000 0.276 164 C C 3.146 177.747 174.990 -0.649 0.000 1.215 164 C CA 1.096 59.375 59.018 -1.232 0.000 1.743 164 C CB -0.880 26.183 27.740 -1.129 0.000 2.044 164 C HN 0.704 nan 8.230 nan 0.000 0.464 165 C N 0.650 119.644 119.300 -0.509 0.000 2.385 165 C HA -0.166 4.304 4.460 0.015 0.000 0.275 165 C C 2.505 177.312 174.990 -0.305 0.000 1.207 165 C CA 1.679 60.487 59.018 -0.350 0.000 1.760 165 C CB -1.691 25.856 27.740 -0.323 0.000 2.051 165 C HN 0.694 nan 8.230 nan 0.000 0.467 166 L N -0.333 120.650 121.223 -0.400 0.000 2.191 166 L HA -0.164 4.185 4.340 0.015 0.000 0.212 166 L C 2.557 179.294 176.870 -0.222 0.000 1.103 166 L CA 1.150 55.798 54.840 -0.320 0.000 0.769 166 L CB -0.650 41.165 42.059 -0.406 0.000 0.908 166 L HN 0.474 nan 8.230 nan 0.000 0.438 167 C N -0.821 118.328 119.300 -0.253 0.000 2.489 167 C HA -0.085 4.384 4.460 0.015 0.000 0.279 167 C C 2.763 177.674 174.990 -0.130 0.000 1.266 167 C CA 0.085 59.003 59.018 -0.167 0.000 1.707 167 C CB -0.553 27.084 27.740 -0.173 0.000 2.059 167 C HN 0.391 nan 8.230 nan 0.000 0.481 168 K N 1.202 121.503 120.400 -0.164 0.000 2.173 168 K HA -0.168 4.161 4.320 0.015 0.000 0.207 168 K C 1.456 178.039 176.600 -0.028 0.000 1.046 168 K CA 1.614 57.850 56.287 -0.086 0.000 0.929 168 K CB -0.392 32.059 32.500 -0.081 0.000 0.720 168 K HN 0.762 nan 8.250 nan 0.000 0.453 169 I N -3.855 116.690 120.570 -0.042 0.000 3.928 169 I HA 0.270 4.449 4.170 0.015 0.000 0.335 169 I C 0.748 176.858 176.117 -0.013 0.000 1.325 169 I CA 0.311 61.610 61.300 -0.002 0.000 1.107 169 I CB 0.263 38.254 38.000 -0.016 0.000 1.014 169 I HN 0.081 nan 8.210 nan 0.000 0.400 170 G N 1.665 110.448 108.800 -0.029 0.000 2.179 170 G HA2 -0.249 3.720 3.960 0.015 0.000 0.257 170 G HA3 -0.249 3.720 3.960 0.015 0.000 0.257 170 G C 0.599 175.492 174.900 -0.013 0.000 1.010 170 G CA 0.515 45.607 45.100 -0.013 0.000 0.736 170 G HN 0.331 nan 8.290 nan 0.000 0.513 171 V N -0.241 119.647 119.914 -0.043 0.000 2.346 171 V HA 0.186 4.315 4.120 0.015 0.000 0.244 171 V C 1.890 177.956 176.094 -0.047 0.000 1.037 171 V CA 1.557 63.831 62.300 -0.043 0.000 1.029 171 V CB -0.205 31.573 31.823 -0.074 0.000 0.663 171 V HN 0.425 nan 8.190 nan 0.000 0.454 172 L N 0.942 122.119 121.223 -0.076 0.000 2.375 172 L HA 0.433 4.783 4.340 0.015 0.000 0.271 172 L C 0.148 176.995 176.870 -0.038 0.000 1.107 172 L CA -0.325 54.480 54.840 -0.059 0.000 0.806 172 L CB 0.793 42.803 42.059 -0.082 0.000 1.146 172 L HN 0.173 nan 8.230 nan 0.000 0.447 173 R N 0.946 121.432 120.500 -0.023 0.000 2.778 173 R HA 0.213 4.562 4.340 0.015 0.000 0.277 173 R C 0.726 177.014 176.300 -0.021 0.000 0.977 173 R CA -0.671 55.419 56.100 -0.016 0.000 0.950 173 R CB 1.704 31.999 30.300 -0.008 0.000 1.165 173 R HN 0.483 nan 8.270 nan 0.000 0.474 174 V N 1.639 121.541 119.914 -0.020 0.000 2.324 174 V HA -0.305 3.824 4.120 0.015 0.000 0.250 174 V C 0.763 176.829 176.094 -0.046 0.000 1.060 174 V CA 2.636 64.916 62.300 -0.033 0.000 1.042 174 V CB -0.239 31.568 31.823 -0.026 0.000 0.650 174 V HN 0.734 nan 8.190 nan 0.000 0.450 175 D N 0.090 120.474 120.400 -0.027 0.000 2.271 175 D HA -0.166 4.483 4.640 0.015 0.000 0.207 175 D C 1.661 177.949 176.300 -0.021 0.000 0.983 175 D CA 1.615 55.605 54.000 -0.017 0.000 0.878 175 D CB -0.340 40.461 40.800 0.002 0.000 0.920 175 D HN 0.561 nan 8.370 nan 0.000 0.479 176 D N -0.062 120.317 120.400 -0.035 0.000 2.354 176 D HA -0.063 4.586 4.640 0.015 0.000 0.209 176 D C 1.798 178.024 176.300 -0.124 0.000 1.015 176 D CA 0.156 54.130 54.000 -0.043 0.000 0.867 176 D CB -0.200 40.586 40.800 -0.023 0.000 0.933 176 D HN 0.479 nan 8.370 nan 0.000 0.520 177 Q N 0.602 120.307 119.800 -0.158 0.000 2.561 177 Q HA -0.065 4.285 4.340 0.015 0.000 0.217 177 Q C 1.396 177.148 176.000 -0.413 0.000 0.980 177 Q CA 0.785 56.430 55.803 -0.262 0.000 0.927 177 Q CB -0.218 28.374 28.738 -0.244 0.000 0.980 177 Q HN 0.301 nan 8.270 nan 0.000 0.525 178 I N 0.215 120.540 120.570 -0.408 0.000 2.628 178 I HA 0.063 4.242 4.170 0.015 0.000 0.255 178 I C 2.348 178.018 176.117 -0.744 0.000 1.119 178 I CA 0.644 61.557 61.300 -0.645 0.000 1.448 178 I CB -0.233 37.443 38.000 -0.539 0.000 1.133 178 I HN 0.209 nan 8.210 nan 0.000 0.438 179 A N 1.086 123.588 122.820 -0.529 0.000 2.121 179 A HA -0.024 4.306 4.320 0.015 0.000 0.218 179 A C 2.292 179.763 177.584 -0.188 0.000 1.154 179 A CA 1.088 52.865 52.037 -0.433 0.000 0.679 179 A CB -0.787 18.199 19.000 -0.023 0.000 0.795 179 A HN 0.383 nan 8.150 nan 0.000 0.458 180 I N -0.858 119.590 120.570 -0.203 0.000 2.202 180 I HA -0.207 3.972 4.170 0.015 0.000 0.242 180 I C 2.332 178.407 176.117 -0.071 0.000 1.091 180 I CA 1.153 62.388 61.300 -0.108 0.000 1.368 180 I CB -0.279 37.621 38.000 -0.166 0.000 1.058 180 I HN 0.170 nan 8.210 nan 0.000 0.410 181 V N 0.324 120.067 119.914 -0.286 0.000 2.255 181 V HA -0.229 3.900 4.120 0.015 0.000 0.243 181 V C 2.223 178.462 176.094 0.241 0.000 1.038 181 V CA 1.758 63.964 62.300 -0.157 0.000 1.008 181 V CB -0.579 30.941 31.823 -0.506 0.000 0.645 181 V HN 0.220 nan 8.190 nan 0.000 0.449 182 F N 0.356 120.185 119.950 -0.202 0.000 2.325 182 F HA 0.022 4.557 4.527 0.015 0.000 0.299 182 F C 2.201 177.994 175.800 -0.011 0.000 1.090 182 F CA 1.482 59.394 58.000 -0.147 0.000 1.392 182 F CB -0.518 38.252 39.000 -0.383 0.000 1.053 182 F HN 0.164 nan 8.300 nan 0.000 0.521 183 K N -0.287 120.215 120.400 0.170 0.000 2.266 183 K HA 0.123 4.452 4.320 0.015 0.000 0.209 183 K C 1.849 178.584 176.600 0.226 0.000 1.065 183 K CA 0.800 57.227 56.287 0.233 0.000 0.946 183 K CB -0.352 32.326 32.500 0.295 0.000 1.069 183 K HN -0.077 nan 8.250 nan 0.000 0.472 184 V N 0.845 120.903 119.914 0.240 0.000 2.302 184 V HA -0.073 4.056 4.120 0.015 0.000 0.243 184 V C 2.051 178.397 176.094 0.420 0.000 1.036 184 V CA 1.687 64.171 62.300 0.307 0.000 1.020 184 V CB -0.551 31.454 31.823 0.303 0.000 0.657 184 V HN 0.267 nan 8.190 nan 0.000 0.453 185 F N 1.523 121.677 119.950 0.339 0.000 2.186 185 F HA -0.146 4.390 4.527 0.015 0.000 0.299 185 F C 2.375 178.392 175.800 0.363 0.000 1.090 185 F CA 1.962 60.236 58.000 0.457 0.000 1.307 185 F CB -0.328 38.956 39.000 0.473 0.000 1.019 185 F HN 0.160 nan 8.300 nan 0.000 0.489 186 N N 0.246 119.187 118.700 0.402 0.000 2.244 186 N HA -0.251 4.498 4.740 0.015 0.000 0.183 186 N C 2.137 177.688 175.510 0.067 0.000 1.016 186 N CA 0.966 54.149 53.050 0.222 0.000 0.866 186 N CB -0.129 38.480 38.487 0.203 0.000 0.980 186 N HN 0.249 nan 8.380 nan 0.000 0.430 187 R N 0.080 120.636 120.500 0.092 0.000 2.066 187 R HA -0.164 4.185 4.340 0.015 0.000 0.232 187 R C 2.291 178.549 176.300 -0.070 0.000 1.131 187 R CA 1.363 57.475 56.100 0.021 0.000 0.955 187 R CB -1.048 29.295 30.300 0.071 0.000 0.851 187 R HN 0.342 nan 8.270 nan 0.000 0.432 188 Y N 0.781 120.946 120.300 -0.224 0.000 2.151 188 Y HA -0.242 4.317 4.550 0.015 0.000 0.284 188 Y C 1.577 177.179 175.900 -0.496 0.000 1.166 188 Y CA 2.012 59.829 58.100 -0.472 0.000 1.163 188 Y CB -0.236 37.720 38.460 -0.840 0.000 0.974 188 Y HN 0.100 nan 8.280 nan 0.000 0.511 189 L N -0.032 120.884 121.223 -0.511 0.000 2.083 189 L HA -0.199 4.151 4.340 0.015 0.000 0.209 189 L C 2.397 178.960 176.870 -0.512 0.000 1.083 189 L CA 1.769 56.273 54.840 -0.561 0.000 0.752 189 L CB -0.559 41.304 42.059 -0.326 0.000 0.899 189 L HN 0.289 nan 8.230 nan 0.000 0.433 190 E N -0.430 119.559 120.200 -0.352 0.000 2.110 190 E HA -0.182 4.178 4.350 0.015 0.000 0.193 190 E C 2.230 178.624 176.600 -0.342 0.000 0.988 190 E CA 1.181 57.401 56.400 -0.299 0.000 0.804 190 E CB 0.016 29.612 29.700 -0.173 0.000 0.745 190 E HN 0.271 nan 8.360 nan 0.000 0.458 191 V N 0.953 120.645 119.914 -0.370 0.000 2.453 191 V HA -0.235 3.894 4.120 0.015 0.000 0.247 191 V C 2.183 177.971 176.094 -0.510 0.000 1.048 191 V CA 1.147 63.224 62.300 -0.371 0.000 1.049 191 V CB -0.283 31.367 31.823 -0.289 0.000 0.672 191 V HN 0.320 nan 8.190 nan 0.000 0.457 192 M N -0.187 118.986 119.600 -0.710 0.000 2.099 192 M HA -0.103 4.386 4.480 0.015 0.000 0.262 192 M C 2.320 178.178 176.300 -0.737 0.000 1.067 192 M CA 1.649 56.446 55.300 -0.838 0.000 1.124 192 M CB -1.255 30.697 32.600 -1.080 0.000 1.353 192 M HN 0.283 nan 8.290 nan 0.000 0.410 193 R N -0.084 120.003 120.500 -0.688 0.000 2.091 193 R HA -0.167 4.182 4.340 0.015 0.000 0.238 193 R C 2.302 178.404 176.300 -0.330 0.000 1.136 193 R CA 1.445 57.184 56.100 -0.602 0.000 0.959 193 R CB -0.418 29.390 30.300 -0.820 0.000 0.856 193 R HN 0.383 nan 8.270 nan 0.000 0.437 194 K N 1.215 121.413 120.400 -0.337 0.000 2.026 194 K HA -0.126 4.204 4.320 0.015 0.000 0.208 194 K C 2.045 178.456 176.600 -0.315 0.000 1.048 194 K CA 1.210 57.335 56.287 -0.271 0.000 0.929 194 K CB -0.071 32.277 32.500 -0.253 0.000 0.713 194 K HN 0.102 nan 8.250 nan 0.000 0.439 195 L N 0.678 121.674 121.223 -0.379 0.000 2.131 195 L HA -0.210 4.139 4.340 0.015 0.000 0.210 195 L C 2.492 179.216 176.870 -0.243 0.000 1.092 195 L CA 1.295 55.948 54.840 -0.312 0.000 0.759 195 L CB -0.283 41.537 42.059 -0.397 0.000 0.903 195 L HN 0.299 nan 8.230 nan 0.000 0.435 196 Q N -0.319 119.271 119.800 -0.351 0.000 2.137 196 Q HA -0.139 4.210 4.340 0.015 0.000 0.198 196 Q C 2.176 178.093 176.000 -0.138 0.000 0.960 196 Q CA 1.097 56.703 55.803 -0.327 0.000 0.847 196 Q CB 0.105 28.515 28.738 -0.547 0.000 0.915 196 Q HN 0.437 nan 8.270 nan 0.000 0.448 197 K N -0.267 120.063 120.400 -0.117 0.000 2.044 197 K HA -0.022 4.308 4.320 0.015 0.000 0.204 197 K C 2.169 178.671 176.600 -0.164 0.000 1.049 197 K CA 1.544 57.772 56.287 -0.099 0.000 0.945 197 K CB -0.001 32.453 32.500 -0.076 0.000 0.724 197 K HN 0.116 nan 8.250 nan 0.000 0.440 198 T N 0.450 114.837 114.554 -0.277 0.000 2.701 198 T HA -0.121 4.239 4.350 0.015 0.000 0.263 198 T C 1.292 175.702 174.700 -0.484 0.000 1.040 198 T CA 1.323 63.144 62.100 -0.466 0.000 1.147 198 T CB -0.269 68.158 68.868 -0.734 0.000 0.865 198 T HN 0.170 nan 8.240 nan 0.000 0.426 199 Y N 0.835 121.092 120.300 -0.071 0.000 2.468 199 Y HA 0.378 4.937 4.550 0.015 0.000 0.268 199 Y C 0.684 176.569 175.900 -0.025 0.000 1.177 199 Y CA -0.709 57.380 58.100 -0.018 0.000 1.265 199 Y CB -0.135 38.358 38.460 0.055 0.000 1.103 199 Y HN -0.040 nan 8.280 nan 0.000 0.522 200 R N -0.285 120.237 120.500 0.036 0.000 3.333 200 R HA -0.222 4.128 4.340 0.015 0.000 0.256 200 R C -0.415 175.930 176.300 0.076 0.000 1.010 200 R CA 0.498 56.622 56.100 0.041 0.000 0.680 200 R CB -2.323 27.998 30.300 0.036 0.000 1.102 200 R HN 0.462 nan 8.270 nan 0.000 0.440 201 M N 0.843 120.466 119.600 0.038 0.000 2.250 201 M HA 0.009 4.499 4.480 0.015 0.000 0.337 201 M C 1.124 177.549 176.300 0.208 0.000 1.161 201 M CA 1.109 56.423 55.300 0.024 0.000 1.088 201 M CB 0.345 32.863 32.600 -0.137 0.000 1.639 201 M HN -0.050 nan 8.290 nan 0.000 0.447 202 E N 2.973 123.282 120.200 0.182 0.000 2.319 202 E HA 0.366 4.725 4.350 0.015 0.000 0.268 202 E C -2.303 174.485 176.600 0.313 0.000 1.050 202 E CA -1.697 54.831 56.400 0.213 0.000 0.878 202 E CB 0.597 30.361 29.700 0.106 0.000 1.066 202 E HN 0.289 nan 8.360 nan 0.000 0.406 203 P HA 0.057 nan 4.420 nan 0.000 0.271 203 P C -1.020 176.315 177.300 0.058 0.000 1.216 203 P CA -0.097 62.961 63.100 -0.069 0.000 0.776 203 P CB 0.551 32.053 31.700 -0.330 0.000 0.881 204 A N 3.589 126.492 122.820 0.139 0.000 2.404 204 A HA 0.524 4.853 4.320 0.015 0.000 0.273 204 A C 1.315 178.944 177.584 0.074 0.000 1.144 204 A CA 0.662 52.773 52.037 0.123 0.000 0.806 204 A CB -1.302 17.813 19.000 0.192 0.000 1.080 204 A HN 0.796 nan 8.150 nan 0.000 0.509 205 G N 2.615 111.440 108.800 0.042 0.000 2.611 205 G HA2 -0.285 3.684 3.960 0.015 0.000 0.301 205 G HA3 -0.285 3.684 3.960 0.015 0.000 0.301 205 G C 0.829 175.703 174.900 -0.043 0.000 1.233 205 G CA 0.611 45.728 45.100 0.028 0.000 0.993 205 G HN 1.577 nan 8.290 nan 0.000 0.553 206 S N 0.592 116.254 115.700 -0.064 0.000 2.618 206 S HA 0.285 4.764 4.470 0.015 0.000 0.242 206 S C 1.453 175.860 174.600 -0.322 0.000 0.972 206 S CA 0.979 58.947 58.200 -0.385 0.000 1.004 206 S CB 1.047 63.711 63.200 -0.894 0.000 0.778 206 S HN 0.615 nan 8.310 nan 0.000 0.459 207 Q N 2.411 122.180 119.800 -0.050 0.000 2.112 207 Q HA -0.086 4.263 4.340 0.015 0.000 0.206 207 Q C 1.618 177.563 176.000 -0.090 0.000 0.987 207 Q CA 1.648 57.463 55.803 0.020 0.000 0.858 207 Q CB -0.493 28.260 28.738 0.024 0.000 0.905 207 Q HN 0.619 nan 8.270 nan 0.000 0.420 208 G N -1.336 107.355 108.800 -0.182 0.000 3.530 208 G HA2 0.334 4.303 3.960 0.015 0.000 0.269 208 G HA3 0.334 4.303 3.960 0.015 0.000 0.269 208 G C 0.147 174.892 174.900 -0.258 0.000 1.314 208 G CA -0.007 44.974 45.100 -0.198 0.000 1.441 208 G HN 0.193 nan 8.290 nan 0.000 0.595 209 V N -0.788 118.899 119.914 -0.379 0.000 4.197 209 V HA 0.213 4.343 4.120 0.015 0.000 0.176 209 V C 1.438 177.339 176.094 -0.322 0.000 1.208 209 V CA 0.236 62.228 62.300 -0.513 0.000 1.306 209 V CB -0.272 30.993 31.823 -0.931 0.000 1.585 209 V HN 0.681 nan 8.190 nan 0.000 0.552 210 W N 1.688 123.003 121.300 0.025 0.000 3.290 210 W HA 0.496 5.165 4.660 0.015 0.000 0.287 210 W C 0.884 177.431 176.519 0.046 0.000 1.288 210 W CA 0.137 57.504 57.345 0.037 0.000 1.725 210 W CB -0.583 28.905 29.460 0.047 0.000 1.103 210 W HN 0.357 nan 8.180 nan 0.000 0.670 211 G N 1.975 110.976 108.800 0.336 0.000 2.554 211 G HA2 0.098 4.067 3.960 0.015 0.000 0.238 211 G HA3 0.098 4.067 3.960 0.015 0.000 0.238 211 G C 0.480 175.451 174.900 0.118 0.000 1.259 211 G CA -0.445 44.816 45.100 0.268 0.000 0.843 211 G HN 0.124 nan 8.290 nan 0.000 0.582 212 L N -0.098 121.152 121.223 0.046 0.000 2.131 212 L HA 0.153 4.503 4.340 0.015 0.000 0.210 212 L C 0.714 177.430 176.870 -0.257 0.000 1.092 212 L CA 1.996 56.708 54.840 -0.213 0.000 0.759 212 L CB -0.103 41.587 42.059 -0.615 0.000 0.903 212 L HN 0.669 nan 8.230 nan 0.000 0.435 213 D N -3.648 116.682 120.400 -0.116 0.000 2.655 213 D HA 0.136 4.785 4.640 0.015 0.000 0.229 213 D C 0.284 176.587 176.300 0.005 0.000 1.229 213 D CA -0.461 53.523 54.000 -0.027 0.000 0.807 213 D CB 1.126 41.976 40.800 0.084 0.000 1.514 213 D HN -0.180 nan 8.370 nan 0.000 0.444 214 D N 0.981 121.329 120.400 -0.086 0.000 2.172 214 D HA -0.113 4.537 4.640 0.015 0.000 0.196 214 D C 0.866 176.898 176.300 -0.447 0.000 0.999 214 D CA 1.541 55.298 54.000 -0.406 0.000 0.856 214 D CB 0.116 40.486 40.800 -0.717 0.000 0.934 214 D HN 0.381 nan 8.370 nan 0.000 0.453 215 F N -1.214 118.904 119.950 0.280 0.000 2.411 215 F HA 0.187 4.724 4.527 0.016 0.000 0.286 215 F C 0.948 177.023 175.800 0.458 0.000 0.858 215 F CA -0.315 57.924 58.000 0.398 0.000 1.080 215 F CB 0.210 39.429 39.000 0.366 0.000 0.961 215 F HN -0.299 nan 8.300 nan 0.000 0.742 216 Q N -0.617 119.542 119.800 0.598 0.000 2.333 216 Q HA 0.420 4.770 4.340 0.015 0.000 0.266 216 Q C -0.196 176.135 176.000 0.551 0.000 1.053 216 Q CA -0.392 55.742 55.803 0.553 0.000 0.890 216 Q CB 2.020 31.010 28.738 0.420 0.000 1.337 216 Q HN 0.287 nan 8.270 nan 0.000 0.474 217 F N -1.144 119.019 119.950 0.356 0.000 2.157 217 F HA 0.177 4.713 4.527 0.015 0.000 0.277 217 F C 1.528 177.358 175.800 0.051 0.000 0.904 217 F CA 0.052 58.210 58.000 0.263 0.000 1.121 217 F CB 0.295 39.412 39.000 0.195 0.000 1.195 217 F HN 0.354 nan 8.300 nan 0.000 0.726 218 L N 2.311 123.588 121.223 0.091 0.000 2.043 218 L HA -0.174 4.176 4.340 0.015 0.000 0.212 218 L C -0.906 175.617 176.870 -0.578 0.000 1.075 218 L CA 1.608 56.112 54.840 -0.561 0.000 0.752 218 L CB -1.769 39.740 42.059 -0.917 0.000 0.891 218 L HN 0.141 nan 8.230 nan 0.000 0.432 219 P HA -0.194 nan 4.420 nan 0.000 0.221 219 P C 1.433 178.617 177.300 -0.193 0.000 1.145 219 P CA 1.548 64.609 63.100 -0.064 0.000 0.795 219 P CB -0.091 31.607 31.700 -0.003 0.000 0.775 220 F N -0.466 119.392 119.950 -0.153 0.000 2.206 220 F HA -0.050 4.486 4.527 0.016 0.000 0.298 220 F C 2.562 178.450 175.800 0.147 0.000 1.090 220 F CA 0.870 58.780 58.000 -0.150 0.000 1.323 220 F CB -0.960 37.817 39.000 -0.372 0.000 1.028 220 F HN -0.213 nan 8.300 nan 0.000 0.492 221 I N -0.903 119.749 120.570 0.136 0.000 2.094 221 I HA -0.286 3.893 4.170 0.015 0.000 0.234 221 I C 2.061 178.273 176.117 0.158 0.000 1.063 221 I CA 1.191 62.534 61.300 0.072 0.000 1.328 221 I CB -0.653 37.212 38.000 -0.225 0.000 1.058 221 I HN 0.166 nan 8.210 nan 0.000 0.400 222 W N 1.385 122.723 121.300 0.064 0.000 2.468 222 W HA 0.002 4.671 4.660 0.015 0.000 0.262 222 W C 2.375 178.963 176.519 0.114 0.000 1.241 222 W CA 0.890 58.257 57.345 0.036 0.000 1.232 222 W CB -1.901 27.530 29.460 -0.047 0.000 1.124 222 W HN 0.220 nan 8.180 nan 0.000 0.597 223 G N 0.721 109.715 108.800 0.322 0.000 2.395 223 G HA2 -0.217 3.752 3.960 0.015 0.000 0.214 223 G HA3 -0.217 3.752 3.960 0.015 0.000 0.214 223 G C 1.667 176.680 174.900 0.188 0.000 1.177 223 G CA 1.527 46.800 45.100 0.288 0.000 0.794 223 G HN 0.280 nan 8.290 nan 0.000 0.532 224 S N 0.280 116.151 115.700 0.286 0.000 2.428 224 S HA -0.033 4.446 4.470 0.015 0.000 0.230 224 S C 2.333 176.972 174.600 0.065 0.000 1.014 224 S CA 1.422 59.669 58.200 0.078 0.000 0.957 224 S CB -0.263 63.141 63.200 0.340 0.000 0.784 224 S HN 0.244 nan 8.310 nan 0.000 0.499 225 S N 1.595 117.383 115.700 0.146 0.000 2.370 225 S HA -0.189 4.291 4.470 0.015 0.000 0.226 225 S C 2.156 176.795 174.600 0.064 0.000 1.033 225 S CA 1.375 59.648 58.200 0.122 0.000 1.011 225 S CB -0.536 62.765 63.200 0.167 0.000 0.852 225 S HN 0.646 nan 8.310 nan 0.000 0.457 226 Q N -0.179 119.668 119.800 0.079 0.000 2.096 226 Q HA -0.098 4.252 4.340 0.015 0.000 0.204 226 Q C 1.840 177.793 176.000 -0.077 0.000 0.982 226 Q CA 1.514 57.379 55.803 0.103 0.000 0.850 226 Q CB -0.244 28.628 28.738 0.224 0.000 0.901 226 Q HN 0.517 nan 8.270 nan 0.000 0.422 227 L N 0.526 121.503 121.223 -0.410 0.000 2.591 227 L HA 0.112 4.462 4.340 0.015 0.000 0.228 227 L C 0.471 177.152 176.870 -0.316 0.000 1.133 227 L CA -0.272 54.104 54.840 -0.774 0.000 0.880 227 L CB 0.049 40.889 42.059 -2.032 0.000 1.033 227 L HN 0.123 nan 8.230 nan 0.000 0.450 228 I N 1.440 121.982 120.570 -0.046 0.000 2.741 228 I HA -0.143 4.036 4.170 0.015 0.000 0.288 228 I C 0.360 176.540 176.117 0.105 0.000 1.192 228 I CA 0.518 61.885 61.300 0.110 0.000 1.426 228 I CB 0.082 38.139 38.000 0.096 0.000 1.367 228 I HN 0.301 nan 8.210 nan 0.000 0.563 229 D N 2.533 123.023 120.400 0.151 0.000 3.068 229 D HA -0.246 4.404 4.640 0.015 0.000 0.218 229 D C 0.229 176.600 176.300 0.118 0.000 1.145 229 D CA 0.777 54.848 54.000 0.118 0.000 0.896 229 D CB -1.639 39.204 40.800 0.072 0.000 1.105 229 D HN 0.694 nan 8.370 nan 0.000 0.423 230 H N 0.838 119.959 119.070 0.085 0.000 2.964 230 H HA 0.117 4.682 4.556 0.015 0.000 0.328 230 H C -0.752 174.649 175.328 0.122 0.000 1.030 230 H CA -0.331 55.758 56.048 0.069 0.000 1.445 230 H CB 0.998 30.743 29.762 -0.028 0.000 1.449 230 H HN -0.093 nan 8.280 nan 0.000 0.581 231 P HA -0.240 nan 4.420 nan 0.000 0.214 231 P C 0.869 178.295 177.300 0.210 0.000 1.163 231 P CA 1.592 64.703 63.100 0.019 0.000 0.889 231 P CB 0.090 31.753 31.700 -0.062 0.000 0.790 232 Y N -0.834 119.629 120.300 0.271 0.000 2.539 232 Y HA 0.302 4.861 4.550 0.015 0.000 0.284 232 Y C 1.202 177.263 175.900 0.269 0.000 1.134 232 Y CA -0.067 58.175 58.100 0.238 0.000 1.251 232 Y CB 0.105 38.657 38.460 0.153 0.000 1.260 232 Y HN -0.293 nan 8.280 nan 0.000 0.528 233 L N 3.105 124.682 121.223 0.589 0.000 2.315 233 L HA 0.192 4.542 4.340 0.015 0.000 0.283 233 L C -0.489 176.721 176.870 0.567 0.000 1.089 233 L CA 0.224 55.272 54.840 0.347 0.000 0.833 233 L CB 0.655 42.626 42.059 -0.146 0.000 1.170 233 L HN 0.218 nan 8.230 nan 0.000 0.442 234 E N 4.726 125.265 120.200 0.566 0.000 2.222 234 E HA 0.253 4.612 4.350 0.015 0.000 0.267 234 E C -1.755 174.668 176.600 -0.296 0.000 0.963 234 E CA -1.903 54.536 56.400 0.065 0.000 0.837 234 E CB 1.702 31.314 29.700 -0.146 0.000 1.183 234 E HN 0.282 nan 8.360 nan 0.000 0.403 235 P HA -0.265 nan 4.420 nan 0.000 0.217 235 P C 1.120 178.050 177.300 -0.617 0.000 1.151 235 P CA 1.680 64.113 63.100 -1.112 0.000 0.849 235 P CB -0.001 31.090 31.700 -1.013 0.000 0.787 236 R N -1.465 118.671 120.500 -0.607 0.000 2.193 236 R HA -0.151 4.198 4.340 0.015 0.000 0.229 236 R C 1.716 177.676 176.300 -0.566 0.000 1.110 236 R CA 1.343 57.057 56.100 -0.642 0.000 0.988 236 R CB -1.380 28.561 30.300 -0.599 0.000 0.871 236 R HN 0.324 nan 8.270 nan 0.000 0.458 237 H N 0.564 119.499 119.070 -0.225 0.000 2.547 237 H HA -0.031 4.534 4.556 0.015 0.000 0.272 237 H C 1.343 176.684 175.328 0.022 0.000 0.989 237 H CA 0.939 56.950 56.048 -0.063 0.000 1.214 237 H CB -0.006 29.802 29.762 0.076 0.000 1.389 237 H HN 0.466 nan 8.280 nan 0.000 0.577 238 F N 0.628 120.635 119.950 0.094 0.000 2.780 238 F HA 0.042 4.579 4.527 0.016 0.000 0.299 238 F C 1.706 177.507 175.800 0.002 0.000 1.146 238 F CA 0.112 58.208 58.000 0.158 0.000 1.428 238 F CB -0.817 38.396 39.000 0.355 0.000 1.115 238 F HN -0.075 nan 8.300 nan 0.000 0.583 239 V N -2.813 116.891 119.914 -0.349 0.000 3.235 239 V HA 0.048 4.177 4.120 0.015 0.000 0.259 239 V C 0.606 176.634 176.094 -0.110 0.000 1.133 239 V CA 0.504 62.543 62.300 -0.434 0.000 1.128 239 V CB -0.701 30.744 31.823 -0.631 0.000 0.757 239 V HN 0.231 nan 8.190 nan 0.000 0.469 240 D N 1.662 122.058 120.400 -0.007 0.000 2.344 240 D HA 0.062 4.711 4.640 0.015 0.000 0.253 240 D C 1.121 177.495 176.300 0.123 0.000 1.255 240 D CA 0.324 54.370 54.000 0.077 0.000 0.894 240 D CB 1.433 42.303 40.800 0.116 0.000 1.067 240 D HN 0.545 nan 8.370 nan 0.000 0.492 241 E N 3.557 123.831 120.200 0.124 0.000 2.058 241 E HA -0.210 4.149 4.350 0.015 0.000 0.194 241 E C 1.483 178.154 176.600 0.118 0.000 0.997 241 E CA 1.056 57.539 56.400 0.138 0.000 0.801 241 E CB 0.333 30.113 29.700 0.133 0.000 0.746 241 E HN 0.414 nan 8.360 nan 0.000 0.450 242 K N -0.128 120.332 120.400 0.100 0.000 2.034 242 K HA -0.247 4.082 4.320 0.015 0.000 0.214 242 K C 2.149 178.806 176.600 0.094 0.000 1.051 242 K CA 1.461 57.799 56.287 0.086 0.000 0.931 242 K CB -0.275 32.270 32.500 0.074 0.000 0.715 242 K HN 0.161 nan 8.250 nan 0.000 0.446 243 A N 0.861 123.747 122.820 0.110 0.000 1.930 243 A HA -0.094 4.235 4.320 0.015 0.000 0.217 243 A C 2.383 180.059 177.584 0.152 0.000 1.175 243 A CA 1.250 53.358 52.037 0.117 0.000 0.627 243 A CB -0.503 18.578 19.000 0.136 0.000 0.815 243 A HN 0.086 nan 8.150 nan 0.000 0.443 244 V N 1.156 121.178 119.914 0.180 0.000 2.255 244 V HA -0.301 3.829 4.120 0.015 0.000 0.247 244 V C 2.317 178.534 176.094 0.205 0.000 1.051 244 V CA 2.167 64.595 62.300 0.214 0.000 1.018 244 V CB -0.948 31.012 31.823 0.229 0.000 0.641 244 V HN 0.580 nan 8.190 nan 0.000 0.445 245 N N -0.049 118.742 118.700 0.150 0.000 2.132 245 N HA -0.260 4.490 4.740 0.015 0.000 0.191 245 N C 1.916 177.574 175.510 0.247 0.000 1.015 245 N CA 1.898 55.045 53.050 0.162 0.000 0.864 245 N CB -0.228 38.314 38.487 0.092 0.000 1.006 245 N HN 0.631 nan 8.380 nan 0.000 0.430 246 E N 0.799 121.096 120.200 0.162 0.000 2.110 246 E HA -0.046 4.313 4.350 0.015 0.000 0.193 246 E C 0.871 177.539 176.600 0.113 0.000 0.988 246 E CA 1.197 57.663 56.400 0.111 0.000 0.804 246 E CB 0.113 29.851 29.700 0.063 0.000 0.745 246 E HN 0.302 nan 8.360 nan 0.000 0.458 247 N N -1.321 117.479 118.700 0.166 0.000 2.159 247 N HA 0.006 4.755 4.740 0.015 0.000 0.217 247 N C 0.796 176.394 175.510 0.148 0.000 1.223 247 N CA 0.582 53.723 53.050 0.151 0.000 0.896 247 N CB 0.164 38.768 38.487 0.195 0.000 1.064 247 N HN 0.464 nan 8.380 nan 0.000 0.518 248 H N 0.841 119.965 119.070 0.090 0.000 2.456 248 H HA 0.123 4.688 4.556 0.015 0.000 0.296 248 H C 1.570 176.900 175.328 0.003 0.000 1.079 248 H CA 1.116 57.208 56.048 0.075 0.000 1.322 248 H CB 0.185 29.994 29.762 0.077 0.000 1.388 248 H HN -0.102 nan 8.280 nan 0.000 0.538 249 K N 0.482 120.531 120.400 -0.586 0.000 2.147 249 K HA -0.117 4.212 4.320 0.015 0.000 0.205 249 K C 0.932 177.339 176.600 -0.322 0.000 1.049 249 K CA 1.387 57.399 56.287 -0.458 0.000 0.936 249 K CB 0.029 32.285 32.500 -0.408 0.000 0.722 249 K HN 0.569 nan 8.250 nan 0.000 0.446 250 D N -0.764 119.409 120.400 -0.377 0.000 2.271 250 D HA -0.013 4.636 4.640 0.015 0.000 0.206 250 D C -0.005 175.820 176.300 -0.791 0.000 0.967 250 D CA 0.776 54.379 54.000 -0.662 0.000 0.867 250 D CB 0.202 40.400 40.800 -1.002 0.000 0.960 250 D HN 0.100 nan 8.370 nan 0.000 0.509 251 Y N 0.078 120.304 120.300 -0.124 0.000 2.361 251 Y HA 0.292 4.851 4.550 0.016 0.000 0.337 251 Y C 1.091 176.951 175.900 -0.067 0.000 0.965 251 Y CA -0.646 57.381 58.100 -0.121 0.000 1.091 251 Y CB 1.776 40.156 38.460 -0.134 0.000 1.182 251 Y HN -0.332 nan 8.280 nan 0.000 0.450 252 M N 1.849 121.501 119.600 0.088 0.000 2.159 252 M HA -0.154 4.335 4.480 0.015 0.000 0.263 252 M C 1.650 177.954 176.300 0.006 0.000 1.063 252 M CA 1.876 57.207 55.300 0.051 0.000 1.110 252 M CB -0.088 32.579 32.600 0.110 0.000 1.374 252 M HN 0.866 nan 8.290 nan 0.000 0.411 253 F N 0.693 120.579 119.950 -0.106 0.000 2.126 253 F HA -0.251 4.286 4.527 0.015 0.000 0.299 253 F C 1.642 177.363 175.800 -0.132 0.000 1.096 253 F CA 1.636 59.518 58.000 -0.198 0.000 1.255 253 F CB 0.019 38.913 39.000 -0.177 0.000 0.997 253 F HN 0.078 nan 8.300 nan 0.000 0.479 254 L N -0.672 120.701 121.223 0.250 0.000 2.179 254 L HA -0.085 4.264 4.340 0.015 0.000 0.208 254 L C 2.226 179.207 176.870 0.185 0.000 1.096 254 L CA 0.868 55.867 54.840 0.266 0.000 0.779 254 L CB -0.712 41.526 42.059 0.299 0.000 0.922 254 L HN 0.062 nan 8.230 nan 0.000 0.443 255 E N 0.485 120.765 120.200 0.134 0.000 2.038 255 E HA -0.216 4.143 4.350 0.015 0.000 0.195 255 E C 2.278 178.909 176.600 0.052 0.000 1.000 255 E CA 1.895 58.364 56.400 0.114 0.000 0.803 255 E CB -0.352 29.393 29.700 0.074 0.000 0.750 255 E HN 0.420 nan 8.360 nan 0.000 0.448 256 C N 0.534 119.777 119.300 -0.096 0.000 2.376 256 C HA -0.196 4.273 4.460 0.015 0.000 0.275 256 C C 2.517 177.564 174.990 0.095 0.000 1.200 256 C CA 0.794 59.721 59.018 -0.151 0.000 1.756 256 C CB -1.102 26.184 27.740 -0.756 0.000 2.050 256 C HN 0.481 nan 8.230 nan 0.000 0.460 257 I N 0.637 121.270 120.570 0.106 0.000 2.163 257 I HA -0.170 4.009 4.170 0.015 0.000 0.243 257 I C 2.439 178.741 176.117 0.309 0.000 1.085 257 I CA 1.577 63.067 61.300 0.316 0.000 1.347 257 I CB -1.652 36.591 38.000 0.406 0.000 1.044 257 I HN 0.339 nan 8.210 nan 0.000 0.408 258 L N 0.357 121.710 121.223 0.218 0.000 2.046 258 L HA -0.225 4.125 4.340 0.015 0.000 0.208 258 L C 2.471 179.421 176.870 0.135 0.000 1.077 258 L CA 1.653 56.575 54.840 0.137 0.000 0.747 258 L CB -0.937 41.123 42.059 0.003 0.000 0.896 258 L HN 0.106 nan 8.230 nan 0.000 0.432 259 F N 0.219 120.180 119.950 0.018 0.000 2.095 259 F HA -0.251 4.286 4.527 0.016 0.000 0.298 259 F C 2.183 178.000 175.800 0.029 0.000 1.104 259 F CA 1.997 60.000 58.000 0.005 0.000 1.232 259 F CB -0.336 38.659 39.000 -0.008 0.000 0.987 259 F HN 0.095 nan 8.300 nan 0.000 0.475 260 I N -0.029 120.588 120.570 0.080 0.000 2.127 260 I HA -0.368 3.812 4.170 0.015 0.000 0.241 260 I C 2.324 178.351 176.117 -0.151 0.000 1.075 260 I CA 2.047 63.320 61.300 -0.045 0.000 1.334 260 I CB -1.001 37.065 38.000 0.110 0.000 1.040 260 I HN 0.254 nan 8.210 nan 0.000 0.405 261 T N -2.233 112.331 114.554 0.017 0.000 3.077 261 T HA -0.130 4.229 4.350 0.015 0.000 0.269 261 T C 1.430 176.084 174.700 -0.078 0.000 1.146 261 T CA 0.908 63.020 62.100 0.021 0.000 1.091 261 T CB -0.342 68.639 68.868 0.188 0.000 0.892 261 T HN 0.430 nan 8.240 nan 0.000 0.533 262 E N -0.145 119.960 120.200 -0.158 0.000 2.442 262 E HA 0.140 4.499 4.350 0.015 0.000 0.195 262 E C 1.280 177.716 176.600 -0.272 0.000 1.030 262 E CA 0.286 56.567 56.400 -0.198 0.000 0.869 262 E CB 0.137 29.717 29.700 -0.200 0.000 0.857 262 E HN 0.453 nan 8.360 nan 0.000 0.505 263 M N -0.266 119.125 119.600 -0.348 0.000 2.304 263 M HA 0.205 4.694 4.480 0.015 0.000 0.281 263 M C -0.033 176.096 176.300 -0.285 0.000 1.014 263 M CA 0.436 55.537 55.300 -0.332 0.000 1.054 263 M CB 0.569 32.915 32.600 -0.423 0.000 1.551 263 M HN -0.228 nan 8.290 nan 0.000 0.548 264 K N 1.199 121.382 120.400 -0.362 0.000 2.345 264 K HA 0.450 4.779 4.320 0.015 0.000 0.255 264 K C -0.378 176.026 176.600 -0.327 0.000 0.934 264 K CA -0.283 55.737 56.287 -0.446 0.000 0.801 264 K CB 2.100 34.078 32.500 -0.871 0.000 1.137 264 K HN -0.020 nan 8.250 nan 0.000 0.424 265 T N 0.792 115.238 114.554 -0.178 0.000 2.860 265 T HA 0.448 4.807 4.350 0.015 0.000 0.299 265 T C 0.695 175.413 174.700 0.030 0.000 1.045 265 T CA 0.042 62.101 62.100 -0.068 0.000 1.071 265 T CB 0.916 69.754 68.868 -0.050 0.000 0.985 265 T HN 0.873 nan 8.240 nan 0.000 0.537 266 G N 2.143 110.978 108.800 0.058 0.000 2.782 266 G HA2 -0.069 3.901 3.960 0.015 0.000 0.228 266 G HA3 -0.069 3.901 3.960 0.015 0.000 0.228 266 G C -2.984 172.007 174.900 0.152 0.000 1.372 266 G CA -1.067 44.085 45.100 0.086 0.000 0.862 266 G HN 0.788 nan 8.290 nan 0.000 0.547 267 P HA 0.447 nan 4.420 nan 0.000 0.274 267 P C 0.819 177.974 177.300 -0.243 0.000 1.231 267 P CA -0.605 62.478 63.100 -0.030 0.000 0.790 267 P CB 0.458 32.094 31.700 -0.106 0.000 0.951 268 F N 2.414 122.159 119.950 -0.342 0.000 2.027 268 F HA -0.319 4.217 4.527 0.015 0.000 0.297 268 F C 2.393 177.821 175.800 -0.621 0.000 1.129 268 F CA 2.660 60.333 58.000 -0.546 0.000 1.195 268 F CB -0.873 38.121 39.000 -0.010 0.000 0.960 268 F HN 0.381 nan 8.300 nan 0.000 0.485 269 A N -0.784 121.773 122.820 -0.438 0.000 2.032 269 A HA -0.304 4.025 4.320 0.015 0.000 0.221 269 A C 2.093 179.426 177.584 -0.418 0.000 1.165 269 A CA 2.078 53.707 52.037 -0.680 0.000 0.645 269 A CB -1.002 17.090 19.000 -1.513 0.000 0.807 269 A HN 0.654 nan 8.150 nan 0.000 0.453 270 E N -0.573 119.394 120.200 -0.389 0.000 2.028 270 E HA -0.233 4.127 4.350 0.015 0.000 0.190 270 E C 1.849 178.332 176.600 -0.195 0.000 0.984 270 E CA 1.396 57.651 56.400 -0.241 0.000 0.800 270 E CB -0.213 29.385 29.700 -0.171 0.000 0.758 270 E HN 0.933 nan 8.360 nan 0.000 0.448 271 H N -1.581 117.383 119.070 -0.178 0.000 2.525 271 H HA 0.300 4.866 4.556 0.016 0.000 0.275 271 H C 0.176 175.369 175.328 -0.225 0.000 0.984 271 H CA 0.749 56.682 56.048 -0.192 0.000 1.264 271 H CB 0.392 30.037 29.762 -0.195 0.000 1.432 271 H HN -0.107 nan 8.280 nan 0.000 0.549 272 S N 0.297 115.806 115.700 -0.319 0.000 2.472 272 S HA 0.083 4.562 4.470 0.015 0.000 0.191 272 S C 0.470 175.078 174.600 0.012 0.000 1.244 272 S CA -0.442 57.651 58.200 -0.178 0.000 1.227 272 S CB 0.233 63.214 63.200 -0.365 0.000 1.381 272 S HN 0.484 nan 8.310 nan 0.000 0.394 273 N N 2.450 121.168 118.700 0.030 0.000 2.069 273 N HA -0.205 4.544 4.740 0.015 0.000 0.191 273 N C 1.668 177.332 175.510 0.256 0.000 1.031 273 N CA 1.825 54.961 53.050 0.144 0.000 0.852 273 N CB -0.075 38.444 38.487 0.053 0.000 1.018 273 N HN 0.323 nan 8.380 nan 0.000 0.423 274 Q N -0.086 119.819 119.800 0.175 0.000 2.135 274 Q HA 0.014 4.364 4.340 0.015 0.000 0.204 274 Q C 2.064 178.187 176.000 0.206 0.000 0.981 274 Q CA 1.256 57.158 55.803 0.166 0.000 0.856 274 Q CB -0.244 28.562 28.738 0.113 0.000 0.902 274 Q HN 0.465 nan 8.270 nan 0.000 0.425 275 L N -0.907 120.476 121.223 0.265 0.000 2.109 275 L HA -0.149 4.201 4.340 0.015 0.000 0.207 275 L C 2.157 179.382 176.870 0.592 0.000 1.086 275 L CA 0.844 55.959 54.840 0.459 0.000 0.760 275 L CB -0.579 41.817 42.059 0.561 0.000 0.910 275 L HN 0.539 nan 8.230 nan 0.000 0.437 276 W N 1.560 123.102 121.300 0.402 0.000 2.338 276 W HA -0.253 4.416 4.660 0.015 0.000 0.304 276 W C 1.974 178.523 176.519 0.050 0.000 1.212 276 W CA 1.706 59.182 57.345 0.218 0.000 1.264 276 W CB -0.402 29.206 29.460 0.246 0.000 1.142 276 W HN 0.275 nan 8.180 nan 0.000 0.512 277 N N 0.669 119.476 118.700 0.178 0.000 2.396 277 N HA -0.138 4.612 4.740 0.015 0.000 0.180 277 N C 1.832 177.310 175.510 -0.052 0.000 1.028 277 N CA 1.343 54.405 53.050 0.020 0.000 0.893 277 N CB -0.220 38.348 38.487 0.135 0.000 0.967 277 N HN 0.242 nan 8.380 nan 0.000 0.440 278 I N 0.827 121.425 120.570 0.047 0.000 2.406 278 I HA -0.202 3.977 4.170 0.015 0.000 0.249 278 I C 2.310 178.391 176.117 -0.059 0.000 1.122 278 I CA 0.617 61.961 61.300 0.074 0.000 1.431 278 I CB -0.113 38.036 38.000 0.247 0.000 1.087 278 I HN 0.123 nan 8.210 nan 0.000 0.424 279 S N 1.339 116.897 115.700 -0.236 0.000 2.440 279 S HA -0.195 4.284 4.470 0.015 0.000 0.240 279 S C 2.077 176.338 174.600 -0.565 0.000 1.014 279 S CA 1.016 58.813 58.200 -0.671 0.000 0.980 279 S CB -0.559 61.876 63.200 -1.275 0.000 0.775 279 S HN 0.425 nan 8.310 nan 0.000 0.499 280 A N 1.127 123.672 122.820 -0.459 0.000 2.066 280 A HA 0.339 4.668 4.320 0.015 0.000 0.218 280 A C 1.036 178.450 177.584 -0.282 0.000 1.157 280 A CA 0.302 52.115 52.037 -0.374 0.000 0.670 280 A CB -0.595 18.222 19.000 -0.305 0.000 0.804 280 A HN 0.407 nan 8.150 nan 0.000 0.453 281 V N 1.464 121.229 119.914 -0.249 0.000 2.540 281 V HA 0.016 4.145 4.120 0.015 0.000 0.297 281 V C -1.086 174.853 176.094 -0.258 0.000 1.024 281 V CA -0.477 61.702 62.300 -0.202 0.000 1.105 281 V CB 0.851 32.588 31.823 -0.144 0.000 0.938 281 V HN 0.312 nan 8.190 nan 0.000 0.482 282 P HA -0.103 nan 4.420 nan 0.000 0.216 282 P C 0.386 177.545 177.300 -0.236 0.000 1.153 282 P CA 1.350 64.330 63.100 -0.199 0.000 0.858 282 P CB 0.159 31.782 31.700 -0.128 0.000 0.789 283 S N -3.489 112.083 115.700 -0.213 0.000 2.549 283 S HA 0.254 4.734 4.470 0.015 0.000 0.280 283 S C 0.174 174.661 174.600 -0.189 0.000 1.109 283 S CA -0.918 57.166 58.200 -0.192 0.000 0.905 283 S CB 0.220 63.389 63.200 -0.051 0.000 1.081 283 S HN 0.031 nan 8.310 nan 0.000 0.477 284 W N 1.640 122.912 121.300 -0.047 0.000 2.331 284 W HA -0.079 4.590 4.660 0.016 0.000 0.291 284 W C 2.812 179.317 176.519 -0.022 0.000 1.214 284 W CA 1.282 58.588 57.345 -0.065 0.000 1.228 284 W CB -0.266 29.145 29.460 -0.082 0.000 1.135 284 W HN 0.759 nan 8.180 nan 0.000 0.537 285 S N 0.137 115.955 115.700 0.198 0.000 2.356 285 S HA -0.174 4.305 4.470 0.015 0.000 0.223 285 S C 1.945 176.603 174.600 0.097 0.000 1.032 285 S CA 1.306 59.584 58.200 0.130 0.000 1.005 285 S CB -0.170 63.084 63.200 0.090 0.000 0.867 285 S HN 0.172 nan 8.310 nan 0.000 0.449 286 K N 0.580 121.013 120.400 0.054 0.000 2.062 286 K HA 0.031 4.360 4.320 0.015 0.000 0.205 286 K C 2.104 178.738 176.600 0.056 0.000 1.051 286 K CA 0.852 57.160 56.287 0.035 0.000 0.941 286 K CB -0.672 31.823 32.500 -0.008 0.000 0.719 286 K HN 0.270 nan 8.250 nan 0.000 0.440 287 V N 2.809 122.751 119.914 0.047 0.000 2.252 287 V HA -0.297 3.832 4.120 0.015 0.000 0.249 287 V C 2.303 178.502 176.094 0.176 0.000 1.056 287 V CA 1.918 64.275 62.300 0.095 0.000 1.022 287 V CB -0.664 31.200 31.823 0.069 0.000 0.641 287 V HN 0.466 nan 8.190 nan 0.000 0.445 288 N N -0.522 118.297 118.700 0.198 0.000 2.289 288 N HA -0.214 4.535 4.740 0.015 0.000 0.184 288 N C 1.947 177.558 175.510 0.168 0.000 1.016 288 N CA 1.520 54.694 53.050 0.206 0.000 0.872 288 N CB 0.069 38.673 38.487 0.195 0.000 0.973 288 N HN 0.632 nan 8.380 nan 0.000 0.433 289 Q N -0.717 119.164 119.800 0.134 0.000 2.137 289 Q HA 0.034 4.383 4.340 0.015 0.000 0.198 289 Q C 2.038 178.113 176.000 0.126 0.000 0.960 289 Q CA 1.090 56.961 55.803 0.114 0.000 0.847 289 Q CB -0.111 28.677 28.738 0.083 0.000 0.915 289 Q HN 0.345 nan 8.270 nan 0.000 0.448 290 G N 0.260 109.136 108.800 0.127 0.000 2.471 290 G HA2 -0.151 3.818 3.960 0.015 0.000 0.219 290 G HA3 -0.151 3.818 3.960 0.015 0.000 0.219 290 G C 1.270 176.288 174.900 0.197 0.000 1.125 290 G CA 0.391 45.573 45.100 0.136 0.000 0.775 290 G HN 0.154 nan 8.290 nan 0.000 0.548 291 L N -0.468 120.899 121.223 0.240 0.000 2.221 291 L HA 0.233 4.582 4.340 0.015 0.000 0.202 291 L C 2.695 179.785 176.870 0.366 0.000 1.074 291 L CA 0.105 55.159 54.840 0.357 0.000 0.795 291 L CB -0.272 42.003 42.059 0.360 0.000 0.960 291 L HN 0.122 nan 8.230 nan 0.000 0.458 292 I N 0.254 120.975 120.570 0.253 0.000 2.113 292 I HA -0.404 3.775 4.170 0.015 0.000 0.242 292 I C 2.906 179.144 176.117 0.202 0.000 1.064 292 I CA 1.624 63.052 61.300 0.213 0.000 1.320 292 I CB -0.319 37.773 38.000 0.154 0.000 1.028 292 I HN 0.277 nan 8.210 nan 0.000 0.406 293 R N 0.771 121.371 120.500 0.167 0.000 2.080 293 R HA -0.233 4.117 4.340 0.015 0.000 0.236 293 R C 2.417 178.800 176.300 0.139 0.000 1.137 293 R CA 1.910 58.087 56.100 0.129 0.000 0.943 293 R CB -0.356 30.009 30.300 0.108 0.000 0.846 293 R HN 0.296 nan 8.270 nan 0.000 0.431 294 M N -0.129 119.598 119.600 0.211 0.000 2.202 294 M HA -0.217 4.272 4.480 0.015 0.000 0.262 294 M C 1.796 178.188 176.300 0.155 0.000 1.063 294 M CA 1.519 56.973 55.300 0.256 0.000 1.097 294 M CB -0.209 32.645 32.600 0.423 0.000 1.382 294 M HN 0.267 nan 8.290 nan 0.000 0.413 295 Y N 0.953 121.170 120.300 -0.138 0.000 2.263 295 Y HA -0.165 4.394 4.550 0.015 0.000 0.292 295 Y C 2.046 177.795 175.900 -0.252 0.000 1.130 295 Y CA 1.532 59.278 58.100 -0.590 0.000 1.179 295 Y CB -0.234 37.928 38.460 -0.496 0.000 0.998 295 Y HN 0.139 nan 8.280 nan 0.000 0.532 296 K N -0.288 120.038 120.400 -0.124 0.000 1.985 296 K HA -0.155 4.174 4.320 0.015 0.000 0.210 296 K C 2.356 178.904 176.600 -0.086 0.000 1.047 296 K CA 1.340 57.565 56.287 -0.104 0.000 0.932 296 K CB -0.461 32.050 32.500 0.018 0.000 0.716 296 K HN 0.318 nan 8.250 nan 0.000 0.439 297 A N 1.642 124.439 122.820 -0.037 0.000 1.858 297 A HA -0.158 4.172 4.320 0.015 0.000 0.216 297 A C 1.812 179.365 177.584 -0.052 0.000 1.190 297 A CA 1.479 53.499 52.037 -0.027 0.000 0.617 297 A CB -0.266 18.734 19.000 -0.000 0.000 0.827 297 A HN 0.201 nan 8.150 nan 0.000 0.443 298 E N -1.626 118.549 120.200 -0.042 0.000 2.489 298 E HA 0.042 4.401 4.350 0.015 0.000 0.193 298 E C 1.208 177.788 176.600 -0.033 0.000 1.057 298 E CA 0.686 57.075 56.400 -0.019 0.000 0.866 298 E CB 0.387 30.159 29.700 0.121 0.000 0.916 298 E HN 0.640 nan 8.360 nan 0.000 0.500 299 C N -1.452 117.770 119.300 -0.130 0.000 3.071 299 C HA 0.207 4.676 4.460 0.015 0.000 0.408 299 C C 1.945 176.825 174.990 -0.184 0.000 1.708 299 C CA -0.163 58.755 59.018 -0.166 0.000 2.195 299 C CB -0.437 27.125 27.740 -0.298 0.000 2.436 299 C HN 0.251 nan 8.230 nan 0.000 0.572 300 L N 0.992 122.053 121.223 -0.270 0.000 2.418 300 L HA 0.219 4.568 4.340 0.015 0.000 0.218 300 L C 1.579 178.582 176.870 0.222 0.000 1.125 300 L CA 1.184 55.994 54.840 -0.050 0.000 0.835 300 L CB -0.456 41.532 42.059 -0.118 0.000 0.953 300 L HN 0.521 nan 8.230 nan 0.000 0.454 301 E N -0.344 119.908 120.200 0.087 0.000 2.624 301 E HA 0.068 4.428 4.350 0.015 0.000 0.210 301 E C -0.139 176.500 176.600 0.064 0.000 0.997 301 E CA -0.136 56.334 56.400 0.117 0.000 0.999 301 E CB 0.711 30.439 29.700 0.047 0.000 1.040 301 E HN -0.061 nan 8.360 nan 0.000 0.469 302 K N 0.790 121.205 120.400 0.025 0.000 2.281 302 K HA 0.147 4.476 4.320 0.015 0.000 0.272 302 K C 0.196 176.809 176.600 0.021 0.000 1.048 302 K CA -0.537 55.757 56.287 0.013 0.000 0.898 302 K CB 0.045 32.525 32.500 -0.033 0.000 1.128 302 K HN -0.091 nan 8.250 nan 0.000 0.460 303 F N 6.841 126.763 119.950 -0.047 0.000 2.063 303 F HA -0.174 4.363 4.527 0.016 0.000 0.298 303 F C -1.037 174.709 175.800 -0.089 0.000 1.109 303 F CA 1.801 59.758 58.000 -0.071 0.000 1.212 303 F CB -0.603 38.365 39.000 -0.054 0.000 0.973 303 F HN 0.574 nan 8.300 nan 0.000 0.480 304 P HA -0.150 nan 4.420 nan 0.000 0.216 304 P C 2.003 179.197 177.300 -0.176 0.000 1.150 304 P CA 1.824 64.854 63.100 -0.118 0.000 0.837 304 P CB -0.102 31.667 31.700 0.115 0.000 0.786 305 V N -1.062 118.788 119.914 -0.107 0.000 2.548 305 V HA -0.119 4.011 4.120 0.015 0.000 0.249 305 V C 2.052 178.048 176.094 -0.163 0.000 1.055 305 V CA 1.446 63.705 62.300 -0.068 0.000 1.065 305 V CB -0.597 31.225 31.823 -0.001 0.000 0.681 305 V HN 0.044 nan 8.190 nan 0.000 0.462 306 I N -0.119 120.277 120.570 -0.290 0.000 4.227 306 I HA 0.049 4.228 4.170 0.015 0.000 0.334 306 I C 2.240 178.065 176.117 -0.486 0.000 1.341 306 I CA 0.569 61.669 61.300 -0.334 0.000 1.123 306 I CB 0.132 37.940 38.000 -0.320 0.000 1.097 306 I HN 0.405 nan 8.210 nan 0.000 0.399 307 Q N -0.673 118.701 119.800 -0.711 0.000 2.297 307 Q HA -0.209 4.140 4.340 0.015 0.000 0.208 307 Q C 0.960 176.620 176.000 -0.568 0.000 0.981 307 Q CA 1.660 56.998 55.803 -0.775 0.000 0.876 307 Q CB -0.668 27.313 28.738 -1.262 0.000 0.921 307 Q HN 0.505 nan 8.270 nan 0.000 0.446 308 H N -0.729 118.182 119.070 -0.265 0.000 2.547 308 H HA 0.106 4.671 4.556 0.015 0.000 0.266 308 H C -0.312 174.892 175.328 -0.207 0.000 0.988 308 H CA -0.209 55.721 56.048 -0.198 0.000 1.147 308 H CB -0.293 29.348 29.762 -0.201 0.000 1.365 308 H HN 0.232 nan 8.280 nan 0.000 0.589 309 F N 2.980 122.725 119.950 -0.341 0.000 2.578 309 F HA 0.058 4.595 4.527 0.017 0.000 0.376 309 F C 0.395 175.815 175.800 -0.634 0.000 1.085 309 F CA -0.146 57.550 58.000 -0.506 0.000 1.260 309 F CB 0.502 39.022 39.000 -0.800 0.000 1.095 309 F HN -0.244 nan 8.300 nan 0.000 0.573 310 K N 6.581 126.484 120.400 -0.828 0.000 2.138 310 K HA 0.380 4.709 4.320 0.015 0.000 0.263 310 K C -1.381 174.908 176.600 -0.518 0.000 0.965 310 K CA -0.487 55.471 56.287 -0.549 0.000 0.868 310 K CB 1.324 33.512 32.500 -0.520 0.000 1.083 310 K HN 0.438 nan 8.250 nan 0.000 0.443 311 F N 0.223 120.243 119.950 0.117 0.000 2.460 311 F HA 0.485 5.022 4.527 0.016 0.000 0.341 311 F C 0.911 176.824 175.800 0.188 0.000 1.130 311 F CA -0.575 57.565 58.000 0.233 0.000 0.962 311 F CB 2.032 41.160 39.000 0.214 0.000 1.171 311 F HN 0.631 nan 8.300 nan 0.000 0.436 312 G N 0.535 109.564 108.800 0.381 0.000 3.264 312 G HA2 0.352 4.322 3.960 0.015 0.000 0.168 312 G HA3 0.352 4.322 3.960 0.015 0.000 0.168 312 G C 0.598 175.667 174.900 0.281 0.000 1.145 312 G CA 0.084 45.358 45.100 0.289 0.000 0.855 312 G HN 0.517 nan 8.290 nan 0.000 0.629 313 S N -0.816 115.031 115.700 0.245 0.000 2.425 313 S HA 0.092 4.571 4.470 0.015 0.000 0.225 313 S C 2.297 177.017 174.600 0.199 0.000 1.024 313 S CA 0.668 58.984 58.200 0.193 0.000 0.951 313 S CB -0.298 62.967 63.200 0.109 0.000 0.796 313 S HN 0.285 nan 8.310 nan 0.000 0.498 314 L N 0.196 121.553 121.223 0.224 0.000 2.131 314 L HA 0.308 4.658 4.340 0.015 0.000 0.206 314 L C 0.273 177.227 176.870 0.140 0.000 1.087 314 L CA 0.751 55.687 54.840 0.161 0.000 0.767 314 L CB -0.204 41.931 42.059 0.127 0.000 0.917 314 L HN 0.268 nan 8.230 nan 0.000 0.441 315 L N 0.838 122.182 121.223 0.201 0.000 2.462 315 L HA 0.401 4.751 4.340 0.015 0.000 0.255 315 L C -2.607 174.502 176.870 0.397 0.000 1.076 315 L CA -1.599 53.395 54.840 0.257 0.000 0.920 315 L CB 0.990 43.188 42.059 0.231 0.000 1.214 315 L HN -0.163 nan 8.230 nan 0.000 0.472 316 P HA 0.340 nan 4.420 nan 0.000 0.283 316 P C 0.410 177.851 177.300 0.236 0.000 1.278 316 P CA -0.589 62.714 63.100 0.339 0.000 0.834 316 P CB 2.063 33.986 31.700 0.371 0.000 1.150 317 I N -0.177 120.479 120.570 0.144 0.000 3.265 317 I HA 0.065 4.244 4.170 0.015 0.000 0.282 317 I C 0.831 176.894 176.117 -0.089 0.000 1.207 317 I CA 0.285 61.533 61.300 -0.086 0.000 1.449 317 I CB -1.148 36.676 38.000 -0.294 0.000 1.121 317 I HN 0.405 nan 8.210 nan 0.000 0.442 318 H N 0.907 120.000 119.070 0.039 0.000 3.016 318 H HA 0.179 4.744 4.556 0.015 0.000 0.345 318 H C -2.339 173.004 175.328 0.025 0.000 1.066 318 H CA -1.735 54.328 56.048 0.026 0.000 1.390 318 H CB -1.255 28.528 29.762 0.035 0.000 1.344 318 H HN 0.041 nan 8.280 nan 0.000 0.605 319 P HA -0.102 nan 4.420 nan 0.000 0.263 319 P C -0.137 177.193 177.300 0.050 0.000 1.175 319 P CA -0.087 63.032 63.100 0.033 0.000 0.761 319 P CB 0.378 32.113 31.700 0.057 0.000 0.794 320 V N 4.763 124.665 119.914 -0.020 0.000 2.555 320 V HA -0.045 4.084 4.120 0.015 0.000 0.299 320 V C 0.141 176.270 176.094 0.058 0.000 1.012 320 V CA 0.747 63.049 62.300 0.004 0.000 1.180 320 V CB -0.861 30.952 31.823 -0.016 0.000 0.887 320 V HN 0.708 nan 8.190 nan 0.000 0.476 321 T N 4.616 119.232 114.554 0.103 0.000 2.729 321 T HA 0.684 5.043 4.350 0.015 0.000 0.296 321 T C 0.002 174.735 174.700 0.055 0.000 0.928 321 T CA 0.037 62.193 62.100 0.093 0.000 1.045 321 T CB 0.908 69.851 68.868 0.124 0.000 0.902 321 T HN 1.196 nan 8.240 nan 0.000 0.500 322 S N 0.000 115.722 115.700 0.036 0.000 2.498 322 S HA 0.000 4.479 4.470 0.015 0.000 0.327 322 S CA 0.000 58.214 58.200 0.024 0.000 1.107 322 S CB 0.000 63.211 63.200 0.017 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517