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 3ahr_1_A DATA FIRST_RESID 34 DATA SEQUENCE RcFcQVSGYL DDcTcDVETI DRFNNYRLFP RLQKLLESDY FRYYKVNLKR DATA SEQUENCE PcPFWNDISQ cXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXcEQ DATA SEQUENCE AERLGAVDES LSEETQKAVL QWTKHDDSSD NFXXXXXXXS PEAEYVDLLL DATA SEQUENCE NPERYTGYKG PDAWKIWNVI YEENcFKPXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGLcVE KRAFYRLISG LHASINVHLS ARYLLQETWL EKKWGHNITE DATA SEQUENCE FQQRFDGILT EGEGPRRLKN LYFLYLIELR ALSKVLPFFE RPDFQLFTGN DATA SEQUENCE KIQDEENKML LLEILHEIKS FPLHFDENSF FAGDKKEAHK LKEDFRLHFR DATA SEQUENCE NISRIMDcVG CFKCRLWGKL QTQGLGTALK ILFSEKLIAN MPESGPSYEF DATA SEQUENCE HLTRQEIVSL FNAFGRISTS VKELENFRNL LQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.323 176.300 0.038 0.000 0.893 34 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 34 R CB 0.000 30.338 30.300 0.064 0.000 0.687 35 c N 1.692 120.307 118.600 0.026 0.000 2.403 35 c HA 0.716 5.284 4.570 -0.004 0.000 0.361 35 c C -0.110 174.126 174.090 0.243 0.000 1.274 35 c CA -0.283 56.119 56.329 0.122 0.000 2.433 35 c CB -0.009 42.587 42.510 0.143 0.000 2.323 35 c HN 0.726 nan 8.230 nan 0.000 0.614 36 F N 0.656 120.585 119.950 -0.034 0.000 2.749 36 F HA 0.468 4.993 4.527 -0.004 0.000 0.339 36 F C -0.956 174.730 175.800 -0.191 0.000 1.211 36 F CA -0.744 57.216 58.000 -0.067 0.000 1.099 36 F CB 0.201 39.194 39.000 -0.012 0.000 1.359 36 F HN 0.635 nan 8.300 nan 0.000 0.549 37 c N 4.557 122.638 118.600 -0.864 0.000 2.455 37 c HA 0.725 5.293 4.570 -0.004 0.000 0.320 37 c C -0.522 173.025 174.090 -0.906 0.000 1.226 37 c CA -0.575 55.195 56.329 -0.932 0.000 1.569 37 c CB 1.411 43.120 42.510 -1.335 0.000 2.200 37 c HN 0.802 nan 8.230 nan 0.000 0.491 38 Q N 1.828 121.315 119.800 -0.522 0.000 2.333 38 Q HA 0.672 5.010 4.340 -0.004 0.000 0.268 38 Q C -1.213 174.734 176.000 -0.089 0.000 1.007 38 Q CA -0.212 55.411 55.803 -0.301 0.000 0.810 38 Q CB 1.108 29.732 28.738 -0.191 0.000 1.264 38 Q HN 0.598 nan 8.270 nan 0.000 0.452 39 V N 3.692 123.542 119.914 -0.107 0.000 2.562 39 V HA 0.132 4.250 4.120 -0.004 0.000 0.274 39 V C 0.866 176.639 176.094 -0.534 0.000 1.075 39 V CA 0.271 62.426 62.300 -0.243 0.000 1.204 39 V CB 0.139 31.800 31.823 -0.270 0.000 1.478 39 V HN 0.909 nan 8.190 nan 0.000 0.622 40 S N 0.776 116.346 115.700 -0.217 0.000 2.428 40 S HA 0.169 4.637 4.470 -0.004 0.000 0.230 40 S C 1.768 176.344 174.600 -0.040 0.000 1.014 40 S CA 1.712 59.794 58.200 -0.196 0.000 0.957 40 S CB 0.301 63.333 63.200 -0.279 0.000 0.784 40 S HN 1.519 nan 8.310 nan 0.000 0.499 41 G N 0.767 109.609 108.800 0.071 0.000 2.313 41 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.215 41 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.215 41 G C 0.702 175.808 174.900 0.343 0.000 1.023 41 G CA 0.451 45.783 45.100 0.387 0.000 0.626 41 G HN 0.796 nan 8.290 nan 0.000 0.503 42 Y N 0.645 120.993 120.300 0.081 0.000 2.062 42 Y HA 0.547 5.095 4.550 -0.004 0.000 0.272 42 Y C 1.035 176.959 175.900 0.039 0.000 1.117 42 Y CA 0.754 58.886 58.100 0.054 0.000 1.095 42 Y CB -0.060 38.424 38.460 0.040 0.000 0.985 42 Y HN 0.192 nan 8.280 nan 0.000 0.479 43 L N 2.726 123.799 121.223 -0.250 0.000 2.406 43 L HA 0.359 4.696 4.340 -0.004 0.000 0.270 43 L C -1.595 175.246 176.870 -0.047 0.000 0.982 43 L CA -0.691 53.943 54.840 -0.342 0.000 0.843 43 L CB 1.695 43.337 42.059 -0.694 0.000 1.225 43 L HN 0.328 nan 8.230 nan 0.000 0.412 44 D N 2.710 123.121 120.400 0.018 0.000 2.256 44 D HA 0.588 5.226 4.640 -0.004 0.000 0.246 44 D C -1.053 175.282 176.300 0.058 0.000 1.042 44 D CA -0.294 53.767 54.000 0.101 0.000 0.841 44 D CB 3.106 44.007 40.800 0.168 0.000 1.223 44 D HN 0.325 nan 8.370 nan 0.000 0.470 45 D N -0.124 120.409 120.400 0.220 0.000 2.755 45 D HA 0.240 4.878 4.640 -0.004 0.000 0.277 45 D C -1.773 174.660 176.300 0.221 0.000 1.261 45 D CA -0.284 53.848 54.000 0.220 0.000 0.759 45 D CB 1.452 42.291 40.800 0.064 0.000 1.279 45 D HN 0.326 nan 8.370 nan 0.000 0.420 46 c N 1.161 119.883 118.600 0.202 0.000 2.381 46 c HA 0.614 5.182 4.570 -0.004 0.000 0.328 46 c C -0.256 173.892 174.090 0.097 0.000 1.190 46 c CA -0.619 55.755 56.329 0.075 0.000 1.369 46 c CB 0.795 43.346 42.510 0.068 0.000 2.029 46 c HN 0.470 nan 8.230 nan 0.000 0.448 47 T N 2.239 116.865 114.554 0.120 0.000 2.737 47 T HA 0.471 4.819 4.350 -0.004 0.000 0.296 47 T C -0.246 174.530 174.700 0.127 0.000 0.922 47 T CA -0.053 62.129 62.100 0.137 0.000 1.079 47 T CB 0.347 69.332 68.868 0.194 0.000 0.892 47 T HN 0.904 nan 8.240 nan 0.000 0.514 48 c N 4.436 123.084 118.600 0.079 0.000 3.218 48 c HA 0.305 4.873 4.570 -0.004 0.000 0.420 48 c C -1.099 173.011 174.090 0.032 0.000 0.987 48 c CA -1.108 55.266 56.329 0.076 0.000 1.196 48 c CB 1.043 43.621 42.510 0.114 0.000 1.576 48 c HN 0.875 nan 8.230 nan 0.000 0.594 49 D N 2.952 123.374 120.400 0.036 0.000 2.424 49 D HA 0.201 4.839 4.640 -0.004 0.000 0.244 49 D C 1.138 177.439 176.300 0.001 0.000 1.134 49 D CA 0.247 54.254 54.000 0.011 0.000 0.881 49 D CB 1.803 42.615 40.800 0.021 0.000 1.191 49 D HN 0.469 nan 8.370 nan 0.000 0.445 50 V N 4.038 123.910 119.914 -0.069 0.000 2.346 50 V HA -0.179 3.938 4.120 -0.004 0.000 0.244 50 V C 2.142 178.233 176.094 -0.004 0.000 1.037 50 V CA 1.371 63.585 62.300 -0.143 0.000 1.029 50 V CB -0.573 31.099 31.823 -0.251 0.000 0.663 50 V HN 0.546 nan 8.190 nan 0.000 0.454 51 E N 0.473 120.689 120.200 0.027 0.000 2.171 51 E HA -0.207 4.141 4.350 -0.004 0.000 0.197 51 E C 2.228 178.908 176.600 0.134 0.000 0.997 51 E CA 1.937 58.382 56.400 0.075 0.000 0.810 51 E CB -0.464 29.270 29.700 0.057 0.000 0.738 51 E HN 0.595 nan 8.360 nan 0.000 0.467 52 T N 0.116 114.757 114.554 0.146 0.000 2.788 52 T HA -0.095 4.253 4.350 -0.004 0.000 0.268 52 T C 1.833 176.788 174.700 0.424 0.000 1.044 52 T CA 1.174 63.415 62.100 0.235 0.000 1.139 52 T CB -0.129 68.851 68.868 0.187 0.000 0.867 52 T HN 0.142 nan 8.240 nan 0.000 0.454 53 I N 0.731 121.515 120.570 0.356 0.000 2.429 53 I HA -0.034 4.133 4.170 -0.004 0.000 0.247 53 I C 2.291 178.568 176.117 0.266 0.000 1.099 53 I CA 0.665 62.175 61.300 0.351 0.000 1.422 53 I CB -0.352 37.768 38.000 0.200 0.000 1.112 53 I HN 0.010 nan 8.210 nan 0.000 0.430 54 D N 1.258 121.771 120.400 0.187 0.000 2.160 54 D HA -0.254 4.384 4.640 -0.004 0.000 0.189 54 D C 2.225 178.632 176.300 0.178 0.000 1.003 54 D CA 1.642 55.724 54.000 0.137 0.000 0.846 54 D CB -0.297 40.577 40.800 0.124 0.000 0.949 54 D HN 0.208 nan 8.370 nan 0.000 0.446 55 R N -0.861 119.790 120.500 0.251 0.000 2.062 55 R HA -0.101 4.237 4.340 -0.004 0.000 0.231 55 R C 2.363 178.864 176.300 0.336 0.000 1.136 55 R CA 0.923 57.209 56.100 0.311 0.000 0.948 55 R CB -0.496 29.951 30.300 0.245 0.000 0.845 55 R HN 0.157 nan 8.270 nan 0.000 0.430 56 F N 1.969 122.073 119.950 0.257 0.000 2.025 56 F HA -0.315 4.210 4.527 -0.004 0.000 0.297 56 F C 2.168 178.094 175.800 0.210 0.000 1.132 56 F CA 2.257 60.424 58.000 0.279 0.000 1.191 56 F CB -0.750 38.509 39.000 0.432 0.000 0.963 56 F HN 0.089 nan 8.300 nan 0.000 0.481 57 N N 0.422 119.121 118.700 -0.003 0.000 2.106 57 N HA -0.216 4.522 4.740 -0.004 0.000 0.188 57 N C 1.405 176.840 175.510 -0.125 0.000 1.029 57 N CA 1.657 54.629 53.050 -0.131 0.000 0.848 57 N CB -0.511 38.039 38.487 0.105 0.000 1.007 57 N HN 0.351 nan 8.380 nan 0.000 0.423 58 N N -0.492 118.116 118.700 -0.155 0.000 2.381 58 N HA -0.096 4.642 4.740 -0.004 0.000 0.182 58 N C 0.478 175.587 175.510 -0.669 0.000 1.025 58 N CA 0.990 53.773 53.050 -0.446 0.000 0.888 58 N CB -0.070 38.047 38.487 -0.617 0.000 0.965 58 N HN 0.483 nan 8.380 nan 0.000 0.438 59 Y N -0.773 119.489 120.300 -0.062 0.000 2.652 59 Y HA 0.313 4.861 4.550 -0.004 0.000 0.274 59 Y C 2.099 177.966 175.900 -0.054 0.000 1.148 59 Y CA -0.358 57.712 58.100 -0.050 0.000 1.219 59 Y CB 0.209 38.649 38.460 -0.034 0.000 1.337 59 Y HN -0.204 nan 8.280 nan 0.000 0.490 60 R N 0.179 120.685 120.500 0.010 0.000 2.062 60 R HA -0.048 4.290 4.340 -0.004 0.000 0.229 60 R C 1.860 178.076 176.300 -0.140 0.000 1.128 60 R CA 1.319 57.373 56.100 -0.076 0.000 0.960 60 R CB -0.540 29.660 30.300 -0.167 0.000 0.855 60 R HN 0.312 nan 8.270 nan 0.000 0.432 61 L N -0.781 120.280 121.223 -0.271 0.000 2.286 61 L HA 0.110 4.447 4.340 -0.004 0.000 0.203 61 L C 2.034 178.873 176.870 -0.052 0.000 1.068 61 L CA 0.835 55.556 54.840 -0.198 0.000 0.811 61 L CB -0.488 41.375 42.059 -0.326 0.000 0.989 61 L HN -0.042 nan 8.230 nan 0.000 0.467 62 F N 2.142 121.989 119.950 -0.172 0.000 2.027 62 F HA -0.191 4.334 4.527 -0.004 0.000 0.297 62 F C -0.496 175.243 175.800 -0.102 0.000 1.129 62 F CA 2.591 60.503 58.000 -0.147 0.000 1.195 62 F CB -1.238 37.641 39.000 -0.203 0.000 0.960 62 F HN 0.149 nan 8.300 nan 0.000 0.485 63 P HA -0.152 nan 4.420 nan 0.000 0.222 63 P C 0.828 178.139 177.300 0.019 0.000 1.147 63 P CA 1.715 64.912 63.100 0.162 0.000 0.790 63 P CB -0.220 31.555 31.700 0.126 0.000 0.780 64 R N -0.868 119.626 120.500 -0.010 0.000 2.080 64 R HA 0.063 4.401 4.340 -0.004 0.000 0.222 64 R C 2.477 178.725 176.300 -0.085 0.000 1.107 64 R CA 0.362 56.442 56.100 -0.034 0.000 0.980 64 R CB -1.201 29.091 30.300 -0.014 0.000 0.879 64 R HN 0.118 nan 8.270 nan 0.000 0.439 65 L N 1.668 122.818 121.223 -0.123 0.000 1.994 65 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 65 L C 2.553 179.287 176.870 -0.227 0.000 1.071 65 L CA 1.859 56.598 54.840 -0.169 0.000 0.745 65 L CB -0.604 41.354 42.059 -0.168 0.000 0.892 65 L HN 0.184 nan 8.230 nan 0.000 0.431 66 Q N -0.299 119.318 119.800 -0.305 0.000 2.112 66 Q HA -0.338 4.000 4.340 -0.004 0.000 0.206 66 Q C 2.288 178.207 176.000 -0.135 0.000 0.987 66 Q CA 2.441 58.082 55.803 -0.271 0.000 0.858 66 Q CB -0.111 28.442 28.738 -0.308 0.000 0.905 66 Q HN 0.508 nan 8.270 nan 0.000 0.420 67 K N 0.445 120.790 120.400 -0.093 0.000 1.987 67 K HA -0.207 4.111 4.320 -0.004 0.000 0.216 67 K C 2.077 178.639 176.600 -0.063 0.000 1.051 67 K CA 1.597 57.853 56.287 -0.053 0.000 0.942 67 K CB -0.734 31.745 32.500 -0.035 0.000 0.722 67 K HN 0.242 nan 8.250 nan 0.000 0.444 68 L N 0.688 121.847 121.223 -0.105 0.000 2.129 68 L HA -0.086 4.252 4.340 -0.004 0.000 0.212 68 L C 1.837 178.617 176.870 -0.149 0.000 1.087 68 L CA 1.559 56.316 54.840 -0.138 0.000 0.757 68 L CB -0.215 41.676 42.059 -0.280 0.000 0.896 68 L HN 0.300 nan 8.230 nan 0.000 0.434 69 L N -1.022 120.094 121.223 -0.177 0.000 2.552 69 L HA -0.074 4.264 4.340 -0.004 0.000 0.227 69 L C 1.786 178.661 176.870 0.008 0.000 1.146 69 L CA 0.547 55.315 54.840 -0.121 0.000 0.858 69 L CB -0.312 41.666 42.059 -0.135 0.000 0.969 69 L HN 0.401 nan 8.230 nan 0.000 0.451 70 E N -0.924 119.276 120.200 0.001 0.000 2.460 70 E HA 0.026 4.374 4.350 -0.004 0.000 0.200 70 E C 0.968 177.590 176.600 0.037 0.000 1.011 70 E CA -0.007 56.396 56.400 0.005 0.000 0.912 70 E CB 0.283 29.979 29.700 -0.006 0.000 0.953 70 E HN 0.292 nan 8.360 nan 0.000 0.494 71 S N 1.511 117.266 115.700 0.091 0.000 2.571 71 S HA -0.144 4.324 4.470 -0.004 0.000 0.298 71 S C 0.736 175.413 174.600 0.128 0.000 1.280 71 S CA -0.027 58.255 58.200 0.136 0.000 1.052 71 S CB 0.715 64.069 63.200 0.255 0.000 0.799 71 S HN -0.027 nan 8.310 nan 0.000 0.501 72 D N 1.840 122.310 120.400 0.116 0.000 2.149 72 D HA -0.165 4.473 4.640 -0.004 0.000 0.194 72 D C 1.332 177.724 176.300 0.153 0.000 1.001 72 D CA 1.951 56.055 54.000 0.175 0.000 0.849 72 D CB -0.482 40.453 40.800 0.225 0.000 0.939 72 D HN 0.842 nan 8.370 nan 0.000 0.449 73 Y N -1.090 119.123 120.300 -0.145 0.000 2.483 73 Y HA -0.161 4.387 4.550 -0.004 0.000 0.291 73 Y C 1.185 176.782 175.900 -0.506 0.000 1.143 73 Y CA 1.180 58.985 58.100 -0.491 0.000 1.289 73 Y CB -0.033 37.993 38.460 -0.723 0.000 0.983 73 Y HN -0.056 nan 8.280 nan 0.000 0.556 74 F N -1.119 118.833 119.950 0.003 0.000 2.789 74 F HA 0.189 4.714 4.527 -0.004 0.000 0.320 74 F C 2.037 177.800 175.800 -0.062 0.000 1.079 74 F CA 0.039 58.036 58.000 -0.006 0.000 1.205 74 F CB -0.122 38.893 39.000 0.026 0.000 1.046 74 F HN -0.116 nan 8.300 nan 0.000 0.586 75 R N -0.611 119.863 120.500 -0.043 0.000 2.236 75 R HA -0.023 4.315 4.340 -0.004 0.000 0.208 75 R C -0.578 175.501 176.300 -0.368 0.000 1.036 75 R CA 0.907 56.834 56.100 -0.289 0.000 1.001 75 R CB -0.644 29.328 30.300 -0.547 0.000 0.896 75 R HN 0.126 nan 8.270 nan 0.000 0.464 76 Y N 0.739 121.154 120.300 0.192 0.000 2.369 76 Y HA 0.300 4.848 4.550 -0.003 0.000 0.337 76 Y C -0.827 175.309 175.900 0.395 0.000 0.961 76 Y CA -1.748 56.513 58.100 0.269 0.000 1.186 76 Y CB 0.628 39.248 38.460 0.265 0.000 1.139 76 Y HN -0.052 nan 8.280 nan 0.000 0.494 77 Y N 3.533 124.025 120.300 0.319 0.000 2.377 77 Y HA 0.437 4.985 4.550 -0.004 0.000 0.339 77 Y C -0.361 175.556 175.900 0.028 0.000 1.011 77 Y CA -1.805 56.386 58.100 0.152 0.000 1.093 77 Y CB 1.164 39.625 38.460 0.003 0.000 1.201 77 Y HN 0.511 nan 8.280 nan 0.000 0.455 78 K N 5.200 125.105 120.400 -0.825 0.000 2.276 78 K HA 0.595 4.913 4.320 -0.004 0.000 0.283 78 K C -1.788 174.280 176.600 -0.888 0.000 1.044 78 K CA -0.435 55.265 56.287 -0.978 0.000 0.944 78 K CB 0.758 32.616 32.500 -1.069 0.000 1.012 78 K HN 0.600 nan 8.250 nan 0.000 0.472 79 V N 4.089 123.697 119.914 -0.510 0.000 2.882 79 V HA 0.189 4.307 4.120 -0.004 0.000 0.295 79 V C -1.964 174.021 176.094 -0.181 0.000 1.273 79 V CA -0.967 61.138 62.300 -0.326 0.000 0.949 79 V CB 1.992 33.686 31.823 -0.216 0.000 1.071 79 V HN 0.928 nan 8.190 nan 0.000 0.432 80 N N 5.784 124.403 118.700 -0.134 0.000 2.469 80 N HA 0.387 5.125 4.740 -0.004 0.000 0.239 80 N C 0.296 175.779 175.510 -0.044 0.000 1.053 80 N CA -0.186 52.812 53.050 -0.087 0.000 0.937 80 N CB 0.838 39.277 38.487 -0.080 0.000 1.163 80 N HN 0.756 nan 8.380 nan 0.000 0.509 81 L N 2.194 123.400 121.223 -0.029 0.000 2.611 81 L HA 0.226 4.563 4.340 -0.004 0.000 0.229 81 L C 1.162 178.075 176.870 0.071 0.000 1.137 81 L CA 0.223 55.084 54.840 0.034 0.000 0.901 81 L CB 0.072 42.154 42.059 0.039 0.000 1.098 81 L HN 0.322 nan 8.230 nan 0.000 0.456 82 K N -0.173 120.235 120.400 0.014 0.000 2.402 82 K HA 0.226 4.544 4.320 -0.004 0.000 0.204 82 K C 0.409 177.009 176.600 0.000 0.000 1.056 82 K CA -0.114 56.181 56.287 0.014 0.000 1.069 82 K CB 0.430 32.913 32.500 -0.029 0.000 0.888 82 K HN 0.136 nan 8.250 nan 0.000 0.546 83 R N 2.422 122.913 120.500 -0.016 0.000 2.583 83 R HA 0.001 4.339 4.340 -0.004 0.000 0.274 83 R C -2.214 174.056 176.300 -0.050 0.000 0.998 83 R CA -0.760 55.315 56.100 -0.042 0.000 1.081 83 R CB -0.102 30.168 30.300 -0.050 0.000 0.940 83 R HN -0.042 nan 8.270 nan 0.000 0.413 84 P HA 0.092 nan 4.420 nan 0.000 0.282 84 P C -0.517 176.678 177.300 -0.175 0.000 1.259 84 P CA -0.784 62.256 63.100 -0.100 0.000 0.826 84 P CB 0.745 32.390 31.700 -0.091 0.000 1.064 85 c N 4.130 122.597 118.600 -0.221 0.000 2.633 85 c HA 0.222 4.790 4.570 -0.004 0.000 0.415 85 c C -1.530 172.289 174.090 -0.452 0.000 1.393 85 c CA -0.870 55.234 56.329 -0.375 0.000 1.700 85 c CB -1.023 41.172 42.510 -0.524 0.000 2.541 85 c HN 0.429 nan 8.230 nan 0.000 0.603 86 P HA 0.293 nan 4.420 nan 0.000 0.250 86 P C -0.159 176.518 177.300 -1.039 0.000 1.808 86 P CA 0.178 62.823 63.100 -0.758 0.000 1.117 86 P CB -0.263 30.940 31.700 -0.827 0.000 1.602 87 F N -1.507 118.206 119.950 -0.395 0.000 2.925 87 F HA 0.323 4.848 4.527 -0.004 0.000 0.359 87 F C 0.162 176.081 175.800 0.199 0.000 1.038 87 F CA -0.318 57.607 58.000 -0.124 0.000 1.130 87 F CB 0.333 39.274 39.000 -0.098 0.000 1.093 87 F HN 0.014 nan 8.300 nan 0.000 0.561 88 W N -1.079 120.300 121.300 0.132 0.000 2.946 88 W HA 0.434 5.092 4.660 -0.004 0.000 0.364 88 W C -1.924 174.624 176.519 0.049 0.000 1.134 88 W CA -1.440 55.957 57.345 0.086 0.000 1.140 88 W CB 0.112 29.631 29.460 0.099 0.000 1.463 88 W HN -0.323 nan 8.180 nan 0.000 0.564 89 N N 0.658 119.559 118.700 0.336 0.000 2.457 89 N HA 0.598 5.336 4.740 -0.004 0.000 0.290 89 N C -1.044 174.636 175.510 0.283 0.000 1.232 89 N CA -0.141 53.032 53.050 0.205 0.000 0.852 89 N CB 2.157 40.712 38.487 0.113 0.000 1.313 89 N HN 0.661 nan 8.380 nan 0.000 0.522 90 D N -0.454 120.052 120.400 0.176 0.000 4.846 90 D HA 0.072 4.710 4.640 -0.004 0.000 0.335 90 D C 0.665 177.022 176.300 0.094 0.000 1.773 90 D CA -0.309 53.786 54.000 0.158 0.000 0.986 90 D CB 0.853 41.783 40.800 0.217 0.000 1.526 90 D HN 0.413 nan 8.370 nan 0.000 0.688 91 I N -0.827 119.791 120.570 0.080 0.000 3.700 91 I HA -0.286 3.882 4.170 -0.004 0.000 0.172 91 I C 0.707 176.857 176.117 0.055 0.000 0.369 91 I CA 1.186 62.522 61.300 0.061 0.000 1.256 91 I CB -3.352 34.684 38.000 0.060 0.000 1.088 91 I HN 0.494 nan 8.210 nan 0.000 0.249 92 S N 3.557 119.292 115.700 0.057 0.000 2.555 92 S HA 0.265 4.733 4.470 -0.004 0.000 0.293 92 S C 0.646 175.271 174.600 0.041 0.000 1.248 92 S CA 0.777 59.005 58.200 0.047 0.000 1.096 92 S CB 1.250 64.479 63.200 0.048 0.000 0.881 92 S HN 0.624 nan 8.310 nan 0.000 0.498 93 Q N 1.747 121.568 119.800 0.036 0.000 2.284 93 Q HA -0.182 4.156 4.340 -0.004 0.000 0.314 93 Q C -0.311 175.711 176.000 0.035 0.000 1.165 93 Q CA 0.319 56.141 55.803 0.031 0.000 0.746 93 Q CB -1.955 26.797 28.738 0.023 0.000 0.890 93 Q HN 1.448 nan 8.270 nan 0.000 0.318 132 E N 1.837 122.070 120.200 0.056 0.000 2.077 132 E HA -0.300 4.048 4.350 -0.004 0.000 0.193 132 E C 1.944 178.582 176.600 0.063 0.000 0.989 132 E CA 1.779 58.215 56.400 0.061 0.000 0.800 132 E CB -0.528 29.211 29.700 0.066 0.000 0.746 132 E HN 0.929 nan 8.360 nan 0.000 0.452 133 Q N 1.376 121.213 119.800 0.062 0.000 2.297 133 Q HA 0.000 4.338 4.340 -0.004 0.000 0.204 133 Q C 2.085 178.120 176.000 0.058 0.000 0.962 133 Q CA 1.250 57.089 55.803 0.060 0.000 0.879 133 Q CB -0.124 28.642 28.738 0.047 0.000 0.947 133 Q HN 0.210 nan 8.270 nan 0.000 0.462 134 A N 0.980 123.831 122.820 0.050 0.000 1.968 134 A HA -0.148 4.170 4.320 -0.004 0.000 0.217 134 A C 1.936 179.546 177.584 0.043 0.000 1.169 134 A CA 1.304 53.363 52.037 0.036 0.000 0.638 134 A CB -0.387 18.636 19.000 0.038 0.000 0.812 134 A HN 0.532 nan 8.150 nan 0.000 0.446 135 E N -0.764 119.472 120.200 0.060 0.000 2.152 135 E HA -0.115 4.233 4.350 -0.004 0.000 0.192 135 E C 2.241 178.895 176.600 0.091 0.000 0.983 135 E CA 0.436 56.887 56.400 0.085 0.000 0.818 135 E CB -0.054 29.700 29.700 0.090 0.000 0.758 135 E HN 0.566 nan 8.360 nan 0.000 0.467 136 R N 0.334 120.880 120.500 0.077 0.000 2.092 136 R HA -0.074 4.264 4.340 -0.004 0.000 0.231 136 R C 2.187 178.541 176.300 0.091 0.000 1.119 136 R CA 0.768 56.916 56.100 0.079 0.000 0.970 136 R CB 0.043 30.390 30.300 0.078 0.000 0.864 136 R HN 0.179 nan 8.270 nan 0.000 0.440 137 L N -1.268 120.008 121.223 0.089 0.000 2.209 137 L HA 0.080 4.418 4.340 -0.004 0.000 0.207 137 L C 2.042 178.958 176.870 0.076 0.000 1.094 137 L CA 0.889 55.790 54.840 0.102 0.000 0.790 137 L CB -0.072 42.039 42.059 0.086 0.000 0.932 137 L HN 0.311 nan 8.230 nan 0.000 0.447 138 G N -0.288 108.552 108.800 0.066 0.000 3.141 138 G HA2 0.305 4.263 3.960 -0.004 0.000 0.218 138 G HA3 0.305 4.263 3.960 -0.004 0.000 0.218 138 G C 0.461 175.462 174.900 0.167 0.000 1.170 138 G CA 0.210 45.349 45.100 0.064 0.000 0.769 138 G HN 0.267 nan 8.290 nan 0.000 0.546 139 A N 0.526 123.428 122.820 0.136 0.000 2.276 139 A HA 0.598 4.916 4.320 -0.004 0.000 0.300 139 A C 0.124 177.740 177.584 0.052 0.000 1.235 139 A CA -0.361 51.738 52.037 0.102 0.000 0.867 139 A CB 0.964 19.993 19.000 0.049 0.000 1.137 139 A HN 0.133 nan 8.150 nan 0.000 0.527 140 V N 3.145 123.072 119.914 0.022 0.000 2.529 140 V HA -0.025 4.093 4.120 -0.004 0.000 0.292 140 V C 0.521 176.603 176.094 -0.019 0.000 1.028 140 V CA 0.208 62.510 62.300 0.003 0.000 1.074 140 V CB 0.722 32.535 31.823 -0.018 0.000 0.958 140 V HN 0.947 nan 8.190 nan 0.000 0.481 141 D N 3.718 124.122 120.400 0.007 0.000 2.344 141 D HA 0.117 4.754 4.640 -0.004 0.000 0.253 141 D C 0.926 177.231 176.300 0.008 0.000 1.255 141 D CA 0.143 54.149 54.000 0.010 0.000 0.894 141 D CB 0.719 41.536 40.800 0.029 0.000 1.067 141 D HN 0.639 nan 8.370 nan 0.000 0.492 142 E N 1.501 121.695 120.200 -0.010 0.000 2.447 142 E HA 0.030 4.378 4.350 -0.004 0.000 0.195 142 E C 0.147 176.749 176.600 0.002 0.000 1.028 142 E CA -0.109 56.284 56.400 -0.013 0.000 0.876 142 E CB 0.347 30.022 29.700 -0.042 0.000 0.885 142 E HN 0.447 nan 8.360 nan 0.000 0.500 143 S N 0.773 116.477 115.700 0.006 0.000 2.605 143 S HA -0.077 4.391 4.470 -0.004 0.000 0.309 143 S C 0.000 174.609 174.600 0.015 0.000 1.257 143 S CA 0.610 58.815 58.200 0.009 0.000 1.033 143 S CB 0.377 63.590 63.200 0.021 0.000 0.742 143 S HN 0.213 nan 8.310 nan 0.000 0.487 144 L N 1.661 122.875 121.223 -0.015 0.000 2.641 144 L HA 0.258 4.595 4.340 -0.004 0.000 0.261 144 L C 0.125 176.949 176.870 -0.076 0.000 0.926 144 L CA -0.557 54.250 54.840 -0.056 0.000 0.917 144 L CB 2.045 44.044 42.059 -0.101 0.000 1.361 144 L HN 0.848 nan 8.230 nan 0.000 0.417 145 S N 0.894 116.545 115.700 -0.082 0.000 2.576 145 S HA 0.044 4.512 4.470 -0.004 0.000 0.272 145 S C 0.988 175.522 174.600 -0.111 0.000 1.352 145 S CA 0.199 58.354 58.200 -0.075 0.000 1.021 145 S CB 1.565 64.730 63.200 -0.059 0.000 0.887 145 S HN 0.779 nan 8.310 nan 0.000 0.542 146 E N 1.482 121.631 120.200 -0.086 0.000 2.097 146 E HA -0.213 4.135 4.350 -0.004 0.000 0.196 146 E C 1.563 178.088 176.600 -0.125 0.000 1.000 146 E CA 2.237 58.580 56.400 -0.094 0.000 0.804 146 E CB -0.312 29.347 29.700 -0.067 0.000 0.740 146 E HN 0.841 nan 8.360 nan 0.000 0.454 147 E N -0.427 119.701 120.200 -0.120 0.000 2.028 147 E HA -0.123 4.225 4.350 -0.004 0.000 0.191 147 E C 2.191 178.661 176.600 -0.217 0.000 0.988 147 E CA 1.858 58.176 56.400 -0.137 0.000 0.799 147 E CB -0.790 28.851 29.700 -0.099 0.000 0.755 147 E HN 0.273 nan 8.360 nan 0.000 0.447 148 T N 1.036 115.436 114.554 -0.256 0.000 2.653 148 T HA -0.302 4.046 4.350 -0.004 0.000 0.268 148 T C 1.911 176.324 174.700 -0.478 0.000 1.035 148 T CA 1.802 63.644 62.100 -0.429 0.000 1.154 148 T CB -0.394 68.171 68.868 -0.505 0.000 0.862 148 T HN 0.148 nan 8.240 nan 0.000 0.441 149 Q N 0.553 120.152 119.800 -0.335 0.000 2.096 149 Q HA -0.199 4.138 4.340 -0.004 0.000 0.208 149 Q C 2.398 178.225 176.000 -0.290 0.000 0.993 149 Q CA 1.793 57.426 55.803 -0.284 0.000 0.862 149 Q CB -0.093 28.534 28.738 -0.184 0.000 0.915 149 Q HN 0.346 nan 8.270 nan 0.000 0.416 150 K N -0.077 120.174 120.400 -0.249 0.000 1.991 150 K HA -0.153 4.165 4.320 -0.004 0.000 0.212 150 K C 1.857 178.249 176.600 -0.346 0.000 1.049 150 K CA 1.466 57.615 56.287 -0.230 0.000 0.932 150 K CB -0.633 31.768 32.500 -0.164 0.000 0.717 150 K HN 0.294 nan 8.250 nan 0.000 0.441 151 A N 0.624 123.178 122.820 -0.443 0.000 2.054 151 A HA -0.210 4.107 4.320 -0.004 0.000 0.223 151 A C 2.286 179.117 177.584 -1.255 0.000 1.169 151 A CA 2.227 53.862 52.037 -0.670 0.000 0.655 151 A CB -1.164 17.464 19.000 -0.620 0.000 0.812 151 A HN 0.270 nan 8.150 nan 0.000 0.462 152 V N -1.829 117.404 119.914 -1.134 0.000 2.548 152 V HA -0.131 3.987 4.120 -0.004 0.000 0.249 152 V C 2.163 177.961 176.094 -0.493 0.000 1.055 152 V CA 1.829 63.408 62.300 -1.201 0.000 1.065 152 V CB -0.729 30.534 31.823 -0.933 0.000 0.681 152 V HN 0.453 nan 8.190 nan 0.000 0.462 153 L N -0.148 120.889 121.223 -0.310 0.000 2.012 153 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 153 L C 3.036 179.912 176.870 0.009 0.000 1.073 153 L CA 1.924 56.706 54.840 -0.096 0.000 0.748 153 L CB -1.010 40.995 42.059 -0.089 0.000 0.891 153 L HN 0.271 nan 8.230 nan 0.000 0.431 154 Q N -0.532 119.265 119.800 -0.006 0.000 2.217 154 Q HA -0.235 4.103 4.340 -0.004 0.000 0.209 154 Q C 1.958 178.271 176.000 0.522 0.000 0.988 154 Q CA 1.698 57.645 55.803 0.239 0.000 0.878 154 Q CB -0.425 28.498 28.738 0.308 0.000 0.909 154 Q HN 0.566 nan 8.270 nan 0.000 0.424 155 W N 0.735 122.162 121.300 0.212 0.000 2.418 155 W HA -0.034 4.624 4.660 -0.002 0.000 0.319 155 W C 2.496 179.123 176.519 0.179 0.000 1.183 155 W CA 1.165 58.652 57.345 0.237 0.000 1.327 155 W CB -1.612 27.905 29.460 0.095 0.000 1.163 155 W HN 0.104 nan 8.180 nan 0.000 0.479 156 T N 1.389 116.173 114.554 0.382 0.000 2.620 156 T HA -0.300 4.048 4.350 -0.004 0.000 0.267 156 T C 1.713 176.515 174.700 0.170 0.000 1.044 156 T CA 2.512 64.758 62.100 0.244 0.000 1.161 156 T CB -0.541 68.428 68.868 0.168 0.000 0.862 156 T HN 0.090 nan 8.240 nan 0.000 0.438 157 K N 0.198 120.681 120.400 0.139 0.000 1.975 157 K HA -0.227 4.091 4.320 -0.004 0.000 0.225 157 K C 2.340 178.973 176.600 0.055 0.000 1.050 157 K CA 1.762 58.095 56.287 0.077 0.000 0.992 157 K CB -0.603 31.936 32.500 0.064 0.000 0.738 157 K HN 0.409 nan 8.250 nan 0.000 0.446 158 H N 1.342 120.371 119.070 -0.069 0.000 2.400 158 H HA -0.195 4.359 4.556 -0.004 0.000 0.295 158 H C 1.366 176.621 175.328 -0.121 0.000 1.118 158 H CA 1.995 57.895 56.048 -0.247 0.000 1.256 158 H CB -0.025 29.298 29.762 -0.733 0.000 1.365 158 H HN 0.272 nan 8.280 nan 0.000 0.502 159 D N 0.175 120.702 120.400 0.212 0.000 2.149 159 D HA -0.097 4.541 4.640 -0.004 0.000 0.201 159 D C 1.896 178.235 176.300 0.064 0.000 0.972 159 D CA 0.621 54.747 54.000 0.209 0.000 0.835 159 D CB -0.351 40.610 40.800 0.268 0.000 0.966 159 D HN 0.386 nan 8.370 nan 0.000 0.476 160 D N 0.494 120.914 120.400 0.033 0.000 2.133 160 D HA -0.125 4.513 4.640 -0.004 0.000 0.195 160 D C 1.643 177.900 176.300 -0.071 0.000 0.997 160 D CA 1.154 55.145 54.000 -0.015 0.000 0.840 160 D CB -0.251 40.542 40.800 -0.010 0.000 0.947 160 D HN 0.154 nan 8.370 nan 0.000 0.452 161 S N -0.791 114.839 115.700 -0.117 0.000 2.803 161 S HA 0.081 4.549 4.470 -0.004 0.000 0.226 161 S C 0.673 175.187 174.600 -0.145 0.000 0.962 161 S CA -0.157 57.958 58.200 -0.141 0.000 0.968 161 S CB -0.225 62.866 63.200 -0.180 0.000 0.786 161 S HN 0.137 nan 8.310 nan 0.000 0.527 162 S N -0.118 115.504 115.700 -0.132 0.000 2.851 162 S HA 0.422 4.890 4.470 -0.004 0.000 0.313 162 S C -1.015 173.464 174.600 -0.201 0.000 1.163 162 S CA -1.039 57.080 58.200 -0.135 0.000 0.850 162 S CB 0.018 63.157 63.200 -0.103 0.000 1.245 162 S HN 0.093 nan 8.310 nan 0.000 0.558 163 D N 1.526 121.743 120.400 -0.305 0.000 2.819 163 D HA 0.017 4.655 4.640 -0.004 0.000 0.236 163 D C -0.717 175.294 176.300 -0.481 0.000 1.181 163 D CA 1.117 54.794 54.000 -0.540 0.000 0.855 163 D CB -0.751 39.534 40.800 -0.859 0.000 1.146 163 D HN 0.535 nan 8.370 nan 0.000 0.540 164 N N 2.832 121.185 118.700 -0.578 0.000 2.700 164 N HA 0.102 4.840 4.740 -0.004 0.000 0.242 164 N C -0.632 174.721 175.510 -0.262 0.000 1.541 164 N CA -0.449 52.426 53.050 -0.291 0.000 0.764 164 N CB 0.383 38.778 38.487 -0.153 0.000 1.319 164 N HN 0.100 nan 8.380 nan 0.000 0.518 174 P HA 0.055 nan 4.420 nan 0.000 0.247 174 P C 0.149 177.415 177.300 -0.057 0.000 1.141 174 P CA 0.349 63.420 63.100 -0.048 0.000 0.858 174 P CB -0.058 31.611 31.700 -0.052 0.000 0.804 175 E N 1.709 121.875 120.200 -0.056 0.000 2.381 175 E HA 0.072 4.420 4.350 -0.004 0.000 0.198 175 E C 0.429 176.982 176.600 -0.078 0.000 1.204 175 E CA -0.226 56.138 56.400 -0.060 0.000 0.998 175 E CB -0.073 29.595 29.700 -0.053 0.000 1.080 175 E HN 0.448 nan 8.360 nan 0.000 0.481 176 A N 2.103 124.864 122.820 -0.098 0.000 2.310 176 A HA 0.174 4.492 4.320 -0.004 0.000 0.300 176 A C -0.136 177.352 177.584 -0.160 0.000 1.269 176 A CA -0.451 51.498 52.037 -0.147 0.000 0.909 176 A CB 0.189 19.080 19.000 -0.182 0.000 1.144 176 A HN 0.136 nan 8.150 nan 0.000 0.540 177 E N 1.485 121.599 120.200 -0.144 0.000 2.221 177 E HA 0.394 4.741 4.350 -0.004 0.000 0.268 177 E C -1.411 175.110 176.600 -0.131 0.000 0.933 177 E CA -0.749 55.588 56.400 -0.106 0.000 0.809 177 E CB 1.205 30.879 29.700 -0.044 0.000 1.190 177 E HN 0.647 nan 8.360 nan 0.000 0.406 178 Y N 0.768 121.024 120.300 -0.072 0.000 2.511 178 Y HA 0.110 4.658 4.550 -0.004 0.000 0.332 178 Y C 0.201 176.102 175.900 0.001 0.000 1.177 178 Y CA -0.080 58.000 58.100 -0.034 0.000 1.422 178 Y CB 0.588 39.032 38.460 -0.026 0.000 1.271 178 Y HN 0.178 nan 8.280 nan 0.000 0.550 179 V N 2.635 122.679 119.914 0.217 0.000 2.815 179 V HA 0.228 4.345 4.120 -0.004 0.000 0.314 179 V C -0.577 175.713 176.094 0.327 0.000 1.064 179 V CA -1.148 61.267 62.300 0.191 0.000 0.952 179 V CB 1.973 33.840 31.823 0.073 0.000 1.020 179 V HN 0.600 nan 8.190 nan 0.000 0.439 180 D N 2.033 122.608 120.400 0.291 0.000 2.359 180 D HA 0.347 4.985 4.640 -0.004 0.000 0.230 180 D C 0.789 177.141 176.300 0.087 0.000 1.118 180 D CA -0.161 54.004 54.000 0.275 0.000 0.844 180 D CB 1.343 42.372 40.800 0.381 0.000 1.059 180 D HN 0.435 nan 8.370 nan 0.000 0.493 181 L N 3.286 124.520 121.223 0.017 0.000 2.141 181 L HA -0.095 4.243 4.340 -0.004 0.000 0.209 181 L C 2.171 179.101 176.870 0.100 0.000 1.094 181 L CA 0.610 55.477 54.840 0.045 0.000 0.763 181 L CB -0.214 41.879 42.059 0.056 0.000 0.908 181 L HN 0.477 nan 8.230 nan 0.000 0.437 182 L N -0.478 120.760 121.223 0.025 0.000 2.362 182 L HA -0.163 4.175 4.340 -0.004 0.000 0.219 182 L C 2.111 179.010 176.870 0.048 0.000 1.134 182 L CA 0.773 55.633 54.840 0.033 0.000 0.807 182 L CB -0.349 41.705 42.059 -0.008 0.000 0.927 182 L HN 0.337 nan 8.230 nan 0.000 0.447 183 L N -0.525 120.734 121.223 0.060 0.000 2.591 183 L HA 0.086 4.423 4.340 -0.004 0.000 0.228 183 L C 0.355 177.264 176.870 0.065 0.000 1.133 183 L CA 0.322 55.198 54.840 0.061 0.000 0.880 183 L CB 0.023 42.127 42.059 0.075 0.000 1.033 183 L HN 0.304 nan 8.230 nan 0.000 0.450 184 N N 0.154 118.914 118.700 0.100 0.000 2.687 184 N HA 0.208 4.945 4.740 -0.004 0.000 0.275 184 N C -2.568 173.133 175.510 0.319 0.000 1.789 184 N CA -0.835 52.303 53.050 0.148 0.000 0.806 184 N CB 1.337 39.878 38.487 0.090 0.000 1.256 184 N HN -0.025 nan 8.380 nan 0.000 0.500 185 P HA 0.028 nan 4.420 nan 0.000 0.269 185 P C -0.214 177.123 177.300 0.062 0.000 1.215 185 P CA 0.026 63.201 63.100 0.124 0.000 0.780 185 P CB 1.362 33.037 31.700 -0.041 0.000 0.898 186 E N 2.807 122.806 120.200 -0.335 0.000 2.152 186 E HA 0.178 4.525 4.350 -0.004 0.000 0.285 186 E C 0.201 176.645 176.600 -0.261 0.000 1.043 186 E CA -0.583 55.450 56.400 -0.611 0.000 0.839 186 E CB 0.371 29.100 29.700 -1.618 0.000 1.069 186 E HN 0.388 nan 8.360 nan 0.000 0.399 187 R N 3.166 123.591 120.500 -0.125 0.000 3.015 187 R HA 0.163 4.501 4.340 -0.004 0.000 0.258 187 R C -0.914 175.463 176.300 0.127 0.000 1.172 187 R CA -0.890 55.205 56.100 -0.008 0.000 1.003 187 R CB 0.082 30.269 30.300 -0.189 0.000 1.326 187 R HN 0.442 nan 8.270 nan 0.000 0.449 188 Y N 1.693 122.085 120.300 0.153 0.000 2.810 188 Y HA -0.023 4.525 4.550 -0.004 0.000 0.332 188 Y C 0.811 176.829 175.900 0.197 0.000 1.243 188 Y CA 1.656 59.863 58.100 0.179 0.000 1.537 188 Y CB 0.730 39.227 38.460 0.061 0.000 1.265 188 Y HN 0.738 nan 8.280 nan 0.000 0.572 189 T N 1.151 115.428 114.554 -0.462 0.000 3.043 189 T HA 0.297 4.645 4.350 -0.004 0.000 0.272 189 T C 1.308 175.704 174.700 -0.506 0.000 0.990 189 T CA 0.152 62.052 62.100 -0.333 0.000 0.897 189 T CB -0.212 68.606 68.868 -0.084 0.000 1.111 189 T HN 1.352 nan 8.240 nan 0.000 0.529 190 G N 1.257 109.363 108.800 -1.158 0.000 2.196 190 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.268 190 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.268 190 G C -0.067 174.790 174.900 -0.072 0.000 0.975 190 G CA 0.339 45.149 45.100 -0.483 0.000 0.648 190 G HN 0.729 nan 8.290 nan 0.000 0.538 191 Y N 2.752 122.940 120.300 -0.187 0.000 2.632 191 Y HA 0.443 4.991 4.550 -0.003 0.000 0.329 191 Y C 0.809 176.685 175.900 -0.039 0.000 1.174 191 Y CA -0.130 57.914 58.100 -0.093 0.000 1.469 191 Y CB 0.188 38.604 38.460 -0.072 0.000 1.242 191 Y HN 0.647 nan 8.280 nan 0.000 0.540 192 K N 3.519 123.759 120.400 -0.268 0.000 2.680 192 K HA 0.690 5.008 4.320 -0.004 0.000 0.295 192 K C -0.036 176.227 176.600 -0.563 0.000 1.052 192 K CA -0.658 55.429 56.287 -0.333 0.000 0.863 192 K CB 0.801 33.249 32.500 -0.086 0.000 1.549 192 K HN 0.998 nan 8.250 nan 0.000 0.391 193 G N 0.226 108.507 108.800 -0.864 0.000 2.645 193 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.239 193 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.239 193 G C -2.014 171.857 174.900 -1.715 0.000 1.331 193 G CA -0.090 44.157 45.100 -1.423 0.000 0.890 193 G HN 0.461 nan 8.290 nan 0.000 0.572 194 P HA -0.037 nan 4.420 nan 0.000 0.217 194 P C 1.319 178.461 177.300 -0.264 0.000 1.151 194 P CA 1.861 64.690 63.100 -0.452 0.000 0.849 194 P CB -0.045 31.552 31.700 -0.173 0.000 0.787 195 D N -1.137 119.089 120.400 -0.291 0.000 2.178 195 D HA -0.089 4.549 4.640 -0.004 0.000 0.202 195 D C 1.881 178.079 176.300 -0.169 0.000 0.974 195 D CA 1.428 55.350 54.000 -0.130 0.000 0.841 195 D CB -0.275 40.519 40.800 -0.011 0.000 0.953 195 D HN 0.126 nan 8.370 nan 0.000 0.478 196 A N 0.817 123.358 122.820 -0.464 0.000 1.861 196 A HA -0.092 4.226 4.320 -0.004 0.000 0.212 196 A C 1.952 179.531 177.584 -0.008 0.000 1.199 196 A CA 0.449 52.182 52.037 -0.507 0.000 0.613 196 A CB -0.957 17.564 19.000 -0.799 0.000 0.846 196 A HN 0.162 nan 8.150 nan 0.000 0.446 197 W N 0.902 122.212 121.300 0.016 0.000 2.308 197 W HA -0.199 4.459 4.660 -0.003 0.000 0.301 197 W C 2.184 178.770 176.519 0.111 0.000 1.220 197 W CA 1.428 58.854 57.345 0.135 0.000 1.240 197 W CB -0.839 28.666 29.460 0.076 0.000 1.142 197 W HN 0.482 nan 8.180 nan 0.000 0.521 198 K N 0.195 120.732 120.400 0.228 0.000 2.057 198 K HA -0.173 4.145 4.320 -0.004 0.000 0.206 198 K C 1.808 178.472 176.600 0.106 0.000 1.050 198 K CA 1.504 57.850 56.287 0.099 0.000 0.935 198 K CB -0.323 32.137 32.500 -0.066 0.000 0.715 198 K HN -0.074 nan 8.250 nan 0.000 0.439 199 I N 0.258 120.877 120.570 0.083 0.000 2.226 199 I HA -0.260 3.907 4.170 -0.004 0.000 0.245 199 I C 2.102 178.234 176.117 0.026 0.000 1.100 199 I CA 1.349 62.669 61.300 0.032 0.000 1.374 199 I CB -1.292 36.646 38.000 -0.103 0.000 1.057 199 I HN 0.381 nan 8.210 nan 0.000 0.413 200 W N 1.590 122.949 121.300 0.099 0.000 2.335 200 W HA -0.241 4.417 4.660 -0.003 0.000 0.311 200 W C 2.575 179.226 176.519 0.220 0.000 1.213 200 W CA 0.751 58.151 57.345 0.091 0.000 1.274 200 W CB -0.566 28.985 29.460 0.152 0.000 1.148 200 W HN 0.182 nan 8.180 nan 0.000 0.498 201 N N 0.161 119.132 118.700 0.450 0.000 2.104 201 N HA -0.169 4.569 4.740 -0.004 0.000 0.190 201 N C 1.564 177.227 175.510 0.255 0.000 1.024 201 N CA 1.867 55.122 53.050 0.342 0.000 0.853 201 N CB -1.077 37.532 38.487 0.203 0.000 1.008 201 N HN 0.043 nan 8.380 nan 0.000 0.424 202 V N 1.378 121.396 119.914 0.174 0.000 2.453 202 V HA -0.095 4.023 4.120 -0.004 0.000 0.247 202 V C 2.220 178.376 176.094 0.104 0.000 1.048 202 V CA 0.926 63.288 62.300 0.103 0.000 1.049 202 V CB -0.347 31.528 31.823 0.087 0.000 0.672 202 V HN 0.200 nan 8.190 nan 0.000 0.457 203 I N -0.999 119.640 120.570 0.115 0.000 2.163 203 I HA -0.251 3.916 4.170 -0.004 0.000 0.240 203 I C 2.436 178.651 176.117 0.162 0.000 1.081 203 I CA 1.963 63.308 61.300 0.076 0.000 1.353 203 I CB -0.497 37.499 38.000 -0.006 0.000 1.054 203 I HN 0.237 nan 8.210 nan 0.000 0.407 204 Y N 1.026 121.516 120.300 0.317 0.000 2.256 204 Y HA -0.254 4.294 4.550 -0.004 0.000 0.288 204 Y C 2.492 178.509 175.900 0.195 0.000 1.155 204 Y CA 1.168 59.466 58.100 0.330 0.000 1.203 204 Y CB -0.347 38.301 38.460 0.313 0.000 0.980 204 Y HN 0.183 nan 8.280 nan 0.000 0.530 205 E N 0.023 120.375 120.200 0.253 0.000 2.267 205 E HA -0.195 4.153 4.350 -0.004 0.000 0.197 205 E C 1.721 178.301 176.600 -0.033 0.000 0.998 205 E CA 0.866 57.323 56.400 0.096 0.000 0.830 205 E CB -0.016 29.722 29.700 0.063 0.000 0.751 205 E HN 0.368 nan 8.360 nan 0.000 0.491 206 E N 0.707 120.875 120.200 -0.053 0.000 2.478 206 E HA -0.083 4.265 4.350 -0.004 0.000 0.198 206 E C 0.219 176.241 176.600 -0.964 0.000 1.046 206 E CA 0.144 56.360 56.400 -0.306 0.000 0.870 206 E CB -0.261 29.379 29.700 -0.100 0.000 0.818 206 E HN 0.109 nan 8.360 nan 0.000 0.527 207 N N 1.141 119.407 118.700 -0.723 0.000 2.400 207 N HA -0.056 4.682 4.740 -0.004 0.000 0.267 207 N C -1.426 173.721 175.510 -0.606 0.000 1.208 207 N CA 0.154 52.620 53.050 -0.973 0.000 0.951 207 N CB -0.179 38.223 38.487 -0.142 0.000 1.227 207 N HN -0.029 nan 8.380 nan 0.000 0.488 208 c N 6.310 124.359 118.600 -0.918 0.000 3.029 208 c HA 0.516 5.084 4.570 -0.004 0.000 0.396 208 c C -1.798 171.985 174.090 -0.511 0.000 1.072 208 c CA -0.833 55.225 56.329 -0.451 0.000 1.269 208 c CB -1.315 41.030 42.510 -0.274 0.000 1.684 208 c HN 0.531 nan 8.230 nan 0.000 0.510 209 F N 3.382 123.267 119.950 -0.108 0.000 2.561 209 F HA 0.643 5.167 4.527 -0.004 0.000 0.321 209 F C 0.113 175.869 175.800 -0.073 0.000 1.065 209 F CA -0.788 57.152 58.000 -0.100 0.000 0.934 209 F CB 1.499 40.398 39.000 -0.169 0.000 1.215 209 F HN 0.438 nan 8.300 nan 0.000 0.471 210 K N 3.660 124.119 120.400 0.098 0.000 2.249 210 K HA 0.426 4.744 4.320 -0.004 0.000 0.280 210 K C -2.598 174.045 176.600 0.072 0.000 1.033 210 K CA -1.486 54.834 56.287 0.055 0.000 0.946 210 K CB 0.579 33.089 32.500 0.016 0.000 1.005 210 K HN 0.237 nan 8.250 nan 0.000 0.469 240 L N 0.150 121.371 121.223 -0.004 0.000 2.304 240 L HA 0.717 5.055 4.340 -0.004 0.000 0.268 240 L C 0.529 177.396 176.870 -0.004 0.000 1.010 240 L CA -1.294 53.542 54.840 -0.008 0.000 0.813 240 L CB 1.336 43.392 42.059 -0.004 0.000 1.315 240 L HN 0.434 nan 8.230 nan 0.000 0.445 241 c N 2.255 120.847 118.600 -0.013 0.000 2.633 241 c HA 0.346 4.914 4.570 -0.004 0.000 0.415 241 c C 0.694 174.794 174.090 0.017 0.000 1.393 241 c CA -0.630 55.691 56.329 -0.013 0.000 1.700 241 c CB -0.752 41.737 42.510 -0.035 0.000 2.541 241 c HN 0.529 nan 8.230 nan 0.000 0.603 242 V N 2.146 122.094 119.914 0.058 0.000 2.769 242 V HA 0.617 4.735 4.120 -0.004 0.000 0.312 242 V C -0.407 175.762 176.094 0.125 0.000 1.058 242 V CA -0.701 61.645 62.300 0.076 0.000 0.952 242 V CB 1.584 33.455 31.823 0.080 0.000 1.019 242 V HN 0.823 nan 8.190 nan 0.000 0.445 243 E N 2.381 122.634 120.200 0.089 0.000 2.283 243 E HA 0.414 4.762 4.350 -0.004 0.000 0.278 243 E C -0.719 175.953 176.600 0.120 0.000 1.027 243 E CA -0.701 55.767 56.400 0.114 0.000 0.843 243 E CB 1.120 30.853 29.700 0.055 0.000 1.062 243 E HN 0.501 nan 8.360 nan 0.000 0.401 244 K N 2.413 122.893 120.400 0.134 0.000 2.130 244 K HA 0.211 4.528 4.320 -0.004 0.000 0.268 244 K C 0.626 177.363 176.600 0.228 0.000 0.983 244 K CA -0.279 56.037 56.287 0.048 0.000 0.893 244 K CB 1.392 33.676 32.500 -0.360 0.000 1.066 244 K HN 0.423 nan 8.250 nan 0.000 0.450 245 R N 1.706 122.333 120.500 0.212 0.000 2.119 245 R HA -0.033 4.305 4.340 -0.004 0.000 0.222 245 R C 1.550 178.014 176.300 0.273 0.000 1.088 245 R CA 1.257 57.483 56.100 0.210 0.000 0.984 245 R CB 0.109 30.467 30.300 0.096 0.000 0.884 245 R HN 0.694 nan 8.270 nan 0.000 0.447 246 A N 0.855 123.886 122.820 0.351 0.000 1.865 246 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 246 A C 1.959 179.872 177.584 0.549 0.000 1.191 246 A CA 1.420 53.749 52.037 0.488 0.000 0.623 246 A CB -0.916 18.502 19.000 0.696 0.000 0.826 246 A HN 0.446 nan 8.150 nan 0.000 0.444 247 F N -0.996 119.224 119.950 0.450 0.000 2.043 247 F HA -0.271 4.254 4.527 -0.004 0.000 0.297 247 F C 2.201 178.236 175.800 0.392 0.000 1.121 247 F CA 2.426 60.710 58.000 0.474 0.000 1.199 247 F CB -0.614 38.676 39.000 0.484 0.000 0.968 247 F HN 0.401 nan 8.300 nan 0.000 0.478 248 Y N 1.527 122.137 120.300 0.516 0.000 2.002 248 Y HA -0.347 4.201 4.550 -0.004 0.000 0.268 248 Y C 2.611 178.654 175.900 0.237 0.000 1.177 248 Y CA 2.452 60.771 58.100 0.365 0.000 1.111 248 Y CB -0.826 37.759 38.460 0.208 0.000 0.952 248 Y HN 0.026 nan 8.280 nan 0.000 0.491 249 R N -0.210 120.306 120.500 0.026 0.000 2.120 249 R HA -0.143 4.195 4.340 -0.004 0.000 0.234 249 R C 2.342 178.677 176.300 0.059 0.000 1.123 249 R CA 1.470 57.465 56.100 -0.175 0.000 0.975 249 R CB -0.506 29.470 30.300 -0.540 0.000 0.866 249 R HN 0.415 nan 8.270 nan 0.000 0.446 250 L N 0.418 121.768 121.223 0.212 0.000 1.961 250 L HA -0.190 4.147 4.340 -0.004 0.000 0.209 250 L C 2.416 179.350 176.870 0.106 0.000 1.075 250 L CA 1.043 56.031 54.840 0.246 0.000 0.749 250 L CB -0.500 41.715 42.059 0.259 0.000 0.890 250 L HN 0.109 nan 8.230 nan 0.000 0.433 251 I N -0.263 120.302 120.570 -0.008 0.000 2.185 251 I HA -0.365 3.803 4.170 -0.004 0.000 0.246 251 I C 2.852 179.007 176.117 0.064 0.000 1.088 251 I CA 1.765 63.054 61.300 -0.018 0.000 1.347 251 I CB -1.208 36.718 38.000 -0.123 0.000 1.041 251 I HN 0.334 nan 8.210 nan 0.000 0.415 252 S N 0.920 116.627 115.700 0.012 0.000 2.348 252 S HA -0.136 4.332 4.470 -0.004 0.000 0.221 252 S C 2.220 176.816 174.600 -0.006 0.000 1.033 252 S CA 1.674 59.834 58.200 -0.066 0.000 1.010 252 S CB -0.736 62.170 63.200 -0.489 0.000 0.891 252 S HN 0.535 nan 8.310 nan 0.000 0.442 253 G N 1.452 110.270 108.800 0.030 0.000 2.475 253 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.220 253 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.220 253 G C 1.375 176.346 174.900 0.118 0.000 1.125 253 G CA 1.320 46.478 45.100 0.096 0.000 0.755 253 G HN 0.523 nan 8.290 nan 0.000 0.565 254 L N -0.483 120.824 121.223 0.141 0.000 2.034 254 L HA 0.171 4.509 4.340 -0.004 0.000 0.203 254 L C 2.419 179.434 176.870 0.242 0.000 1.074 254 L CA 2.384 57.335 54.840 0.186 0.000 0.748 254 L CB -1.245 40.941 42.059 0.211 0.000 0.905 254 L HN 0.434 nan 8.230 nan 0.000 0.439 255 H N -0.689 118.404 119.070 0.038 0.000 2.337 255 H HA -0.325 4.229 4.556 -0.004 0.000 0.288 255 H C 1.945 177.263 175.328 -0.016 0.000 1.117 255 H CA 1.634 57.536 56.048 -0.243 0.000 1.205 255 H CB 0.159 29.496 29.762 -0.707 0.000 1.353 255 H HN 0.565 nan 8.280 nan 0.000 0.480 256 A N -0.328 122.589 122.820 0.162 0.000 1.873 256 A HA -0.182 4.136 4.320 -0.004 0.000 0.215 256 A C 2.593 180.322 177.584 0.242 0.000 1.186 256 A CA 1.635 53.802 52.037 0.217 0.000 0.616 256 A CB -1.065 18.035 19.000 0.167 0.000 0.823 256 A HN 0.557 nan 8.150 nan 0.000 0.442 257 S N -0.221 115.587 115.700 0.180 0.000 2.387 257 S HA -0.186 4.282 4.470 -0.004 0.000 0.230 257 S C 1.880 176.678 174.600 0.329 0.000 1.035 257 S CA 1.726 60.042 58.200 0.193 0.000 1.014 257 S CB -0.605 62.688 63.200 0.153 0.000 0.836 257 S HN 0.456 nan 8.310 nan 0.000 0.466 258 I N 1.690 122.439 120.570 0.298 0.000 2.193 258 I HA -0.119 4.049 4.170 -0.004 0.000 0.240 258 I C 2.353 178.694 176.117 0.374 0.000 1.084 258 I CA 1.158 62.637 61.300 0.298 0.000 1.365 258 I CB -0.480 37.730 38.000 0.350 0.000 1.064 258 I HN 0.273 nan 8.210 nan 0.000 0.410 259 N N 0.490 119.445 118.700 0.425 0.000 2.223 259 N HA -0.129 4.609 4.740 -0.004 0.000 0.185 259 N C 1.882 177.696 175.510 0.507 0.000 1.016 259 N CA 0.994 54.322 53.050 0.464 0.000 0.863 259 N CB -0.447 38.294 38.487 0.425 0.000 0.983 259 N HN 0.162 nan 8.380 nan 0.000 0.429 260 V N 0.761 120.913 119.914 0.395 0.000 2.295 260 V HA -0.234 3.884 4.120 -0.004 0.000 0.246 260 V C 1.822 178.044 176.094 0.214 0.000 1.049 260 V CA 1.696 64.126 62.300 0.216 0.000 1.024 260 V CB -0.594 31.218 31.823 -0.019 0.000 0.648 260 V HN 0.307 nan 8.190 nan 0.000 0.447 261 H N 0.049 119.190 119.070 0.119 0.000 2.387 261 H HA -0.139 4.415 4.556 -0.004 0.000 0.299 261 H C 2.000 177.412 175.328 0.139 0.000 1.099 261 H CA 2.065 58.145 56.048 0.053 0.000 1.315 261 H CB -0.307 29.427 29.762 -0.046 0.000 1.380 261 H HN 0.510 nan 8.280 nan 0.000 0.513 262 L N -1.923 119.525 121.223 0.375 0.000 2.156 262 L HA 0.049 4.386 4.340 -0.004 0.000 0.208 262 L C 2.101 179.290 176.870 0.531 0.000 1.095 262 L CA 1.396 56.502 54.840 0.444 0.000 0.770 262 L CB -0.592 41.758 42.059 0.484 0.000 0.914 262 L HN -0.061 nan 8.230 nan 0.000 0.439 263 S N 0.764 116.742 115.700 0.464 0.000 2.348 263 S HA -0.048 4.420 4.470 -0.004 0.000 0.221 263 S C 2.100 176.926 174.600 0.376 0.000 1.033 263 S CA 1.435 59.899 58.200 0.441 0.000 1.010 263 S CB -0.569 62.904 63.200 0.455 0.000 0.891 263 S HN 0.687 nan 8.310 nan 0.000 0.442 264 A N 0.591 123.535 122.820 0.206 0.000 2.169 264 A HA 0.155 4.473 4.320 -0.004 0.000 0.212 264 A C 1.153 178.539 177.584 -0.329 0.000 1.153 264 A CA 0.383 52.232 52.037 -0.315 0.000 0.756 264 A CB 0.046 18.687 19.000 -0.598 0.000 0.813 264 A HN 0.324 nan 8.150 nan 0.000 0.471 265 R N -0.838 119.702 120.500 0.066 0.000 2.681 265 R HA 0.296 4.634 4.340 -0.004 0.000 0.277 265 R C -1.665 174.925 176.300 0.484 0.000 1.563 265 R CA -0.224 55.987 56.100 0.185 0.000 1.673 265 R CB 0.333 30.685 30.300 0.086 0.000 1.258 265 R HN 0.451 nan 8.270 nan 0.000 0.650 266 Y N 0.854 121.354 120.300 0.333 0.000 2.419 266 Y HA 0.278 4.826 4.550 -0.003 0.000 0.328 266 Y C -0.225 175.743 175.900 0.113 0.000 1.162 266 Y CA -1.216 57.029 58.100 0.242 0.000 1.174 266 Y CB 1.311 39.775 38.460 0.005 0.000 1.228 266 Y HN 0.238 nan 8.280 nan 0.000 0.473 267 L N 6.610 127.499 121.223 -0.557 0.000 2.385 267 L HA 0.236 4.574 4.340 -0.004 0.000 0.285 267 L C -0.432 176.168 176.870 -0.449 0.000 1.125 267 L CA 0.640 54.812 54.840 -1.114 0.000 0.890 267 L CB -0.400 40.790 42.059 -1.448 0.000 1.251 267 L HN 0.867 nan 8.230 nan 0.000 0.445 268 L N 2.685 123.763 121.223 -0.241 0.000 2.270 268 L HA 0.201 4.539 4.340 -0.004 0.000 0.210 268 L C 0.566 177.367 176.870 -0.114 0.000 1.104 268 L CA 0.392 55.198 54.840 -0.056 0.000 0.804 268 L CB -0.097 41.961 42.059 -0.003 0.000 0.937 268 L HN 0.636 nan 8.230 nan 0.000 0.450 269 Q N -0.349 119.334 119.800 -0.196 0.000 2.284 269 Q HA 0.285 4.623 4.340 -0.004 0.000 0.269 269 Q C -1.074 174.792 176.000 -0.224 0.000 1.026 269 Q CA -0.214 55.489 55.803 -0.167 0.000 0.831 269 Q CB 2.473 31.147 28.738 -0.107 0.000 1.322 269 Q HN -0.004 nan 8.270 nan 0.000 0.419 270 E N 2.455 122.519 120.200 -0.227 0.000 3.117 270 E HA 0.174 4.522 4.350 -0.004 0.000 0.262 270 E C -0.876 175.534 176.600 -0.317 0.000 1.202 270 E CA -0.247 55.997 56.400 -0.261 0.000 0.853 270 E CB 0.736 30.261 29.700 -0.290 0.000 1.426 270 E HN 0.757 nan 8.360 nan 0.000 0.387 271 T N -0.778 113.651 114.554 -0.208 0.000 2.855 271 T HA -0.023 4.324 4.350 -0.004 0.000 0.314 271 T C 0.821 175.408 174.700 -0.188 0.000 1.077 271 T CA -0.157 61.839 62.100 -0.173 0.000 1.095 271 T CB 0.479 69.329 68.868 -0.030 0.000 0.987 271 T HN 0.508 nan 8.240 nan 0.000 0.546 272 W N 1.849 123.154 121.300 0.008 0.000 2.632 272 W HA 0.124 4.781 4.660 -0.004 0.000 0.248 272 W C 1.554 178.083 176.519 0.017 0.000 1.259 272 W CA -0.085 57.268 57.345 0.013 0.000 1.288 272 W CB -0.800 28.668 29.460 0.014 0.000 1.136 272 W HN 0.563 nan 8.180 nan 0.000 0.640 273 L N -1.589 119.728 121.223 0.157 0.000 2.738 273 L HA 0.236 4.573 4.340 -0.004 0.000 0.178 273 L C 0.993 177.898 176.870 0.057 0.000 1.281 273 L CA 0.164 55.068 54.840 0.107 0.000 0.864 273 L CB -0.986 41.130 42.059 0.094 0.000 1.224 273 L HN -0.349 nan 8.230 nan 0.000 0.520 274 E N 1.400 121.616 120.200 0.027 0.000 2.248 274 E HA 0.437 4.785 4.350 -0.004 0.000 0.272 274 E C -1.011 175.570 176.600 -0.032 0.000 1.008 274 E CA -0.568 55.840 56.400 0.013 0.000 0.856 274 E CB 1.836 31.547 29.700 0.017 0.000 1.120 274 E HN 0.155 nan 8.360 nan 0.000 0.397 275 K N 1.801 122.189 120.400 -0.020 0.000 2.463 275 K HA 0.326 4.644 4.320 -0.004 0.000 0.255 275 K C -0.731 175.818 176.600 -0.085 0.000 0.942 275 K CA -0.580 55.648 56.287 -0.097 0.000 0.814 275 K CB 2.248 34.717 32.500 -0.052 0.000 1.122 275 K HN 0.207 nan 8.250 nan 0.000 0.425 276 K N 2.892 123.186 120.400 -0.177 0.000 2.307 276 K HA 0.310 4.627 4.320 -0.004 0.000 0.263 276 K C -1.387 175.101 176.600 -0.186 0.000 0.973 276 K CA -0.600 55.640 56.287 -0.079 0.000 0.846 276 K CB 0.867 33.345 32.500 -0.036 0.000 1.100 276 K HN 0.400 nan 8.250 nan 0.000 0.438 277 W N 2.233 123.564 121.300 0.052 0.000 2.496 277 W HA 0.595 5.252 4.660 -0.004 0.000 0.327 277 W C 0.592 177.157 176.519 0.077 0.000 1.086 277 W CA 0.046 57.431 57.345 0.067 0.000 1.222 277 W CB 2.097 31.595 29.460 0.063 0.000 1.304 277 W HN 0.792 nan 8.180 nan 0.000 0.547 278 G N 0.285 109.296 108.800 0.351 0.000 2.428 278 G HA2 0.196 4.154 3.960 -0.004 0.000 0.305 278 G HA3 0.196 4.154 3.960 -0.004 0.000 0.305 278 G C -2.084 172.953 174.900 0.229 0.000 1.260 278 G CA -1.127 44.133 45.100 0.268 0.000 0.853 278 G HN 0.352 nan 8.290 nan 0.000 0.480 279 H N 0.782 119.891 119.070 0.066 0.000 2.690 279 H HA 0.489 5.043 4.556 -0.004 0.000 0.314 279 H C 0.095 175.496 175.328 0.122 0.000 1.069 279 H CA 0.042 56.120 56.048 0.050 0.000 1.436 279 H CB 1.208 30.871 29.762 -0.164 0.000 1.462 279 H HN 0.393 nan 8.280 nan 0.000 0.511 280 N N 4.208 123.060 118.700 0.253 0.000 2.626 280 N HA 0.060 4.798 4.740 -0.004 0.000 0.242 280 N C 0.440 176.057 175.510 0.178 0.000 1.005 280 N CA -0.297 52.803 53.050 0.084 0.000 0.905 280 N CB 0.174 38.502 38.487 -0.266 0.000 1.128 280 N HN 0.503 nan 8.380 nan 0.000 0.512 281 I N 1.691 122.400 120.570 0.233 0.000 2.194 281 I HA -0.290 3.878 4.170 -0.004 0.000 0.246 281 I C 1.979 178.161 176.117 0.109 0.000 1.093 281 I CA 1.570 63.011 61.300 0.235 0.000 1.355 281 I CB -0.214 37.897 38.000 0.185 0.000 1.046 281 I HN 0.517 nan 8.210 nan 0.000 0.413 282 T N -0.942 113.623 114.554 0.020 0.000 2.821 282 T HA -0.205 4.143 4.350 -0.004 0.000 0.267 282 T C 1.796 176.469 174.700 -0.045 0.000 1.046 282 T CA 1.473 63.560 62.100 -0.022 0.000 1.139 282 T CB -0.246 68.590 68.868 -0.054 0.000 0.871 282 T HN 0.335 nan 8.240 nan 0.000 0.454 283 E N 0.760 120.908 120.200 -0.085 0.000 2.017 283 E HA -0.115 4.232 4.350 -0.004 0.000 0.193 283 E C 1.773 178.394 176.600 0.035 0.000 0.997 283 E CA 0.961 57.322 56.400 -0.066 0.000 0.804 283 E CB -0.471 29.137 29.700 -0.154 0.000 0.757 283 E HN 0.371 nan 8.360 nan 0.000 0.448 284 F N 1.579 121.461 119.950 -0.114 0.000 2.043 284 F HA -0.307 4.218 4.527 -0.004 0.000 0.297 284 F C 2.247 178.023 175.800 -0.041 0.000 1.118 284 F CA 2.232 60.121 58.000 -0.187 0.000 1.202 284 F CB -0.627 37.847 39.000 -0.875 0.000 0.965 284 F HN 0.127 nan 8.300 nan 0.000 0.482 285 Q N -0.380 119.354 119.800 -0.110 0.000 2.135 285 Q HA -0.246 4.092 4.340 -0.004 0.000 0.204 285 Q C 2.238 178.127 176.000 -0.185 0.000 0.981 285 Q CA 1.891 57.593 55.803 -0.169 0.000 0.856 285 Q CB -0.312 28.410 28.738 -0.027 0.000 0.902 285 Q HN 0.640 nan 8.270 nan 0.000 0.425 286 Q N -0.374 119.342 119.800 -0.140 0.000 2.224 286 Q HA -0.099 4.239 4.340 -0.004 0.000 0.203 286 Q C 1.655 177.514 176.000 -0.236 0.000 0.970 286 Q CA 0.794 56.510 55.803 -0.146 0.000 0.865 286 Q CB 0.099 28.779 28.738 -0.097 0.000 0.922 286 Q HN 0.235 nan 8.270 nan 0.000 0.445 287 R N -1.595 118.701 120.500 -0.340 0.000 2.282 287 R HA 0.112 4.450 4.340 -0.004 0.000 0.195 287 R C 0.615 176.275 176.300 -1.066 0.000 0.909 287 R CA 0.341 56.059 56.100 -0.636 0.000 1.039 287 R CB 0.617 30.540 30.300 -0.629 0.000 1.015 287 R HN 0.149 nan 8.270 nan 0.000 0.513 288 F N -0.902 118.761 119.950 -0.478 0.000 2.815 288 F HA 0.148 4.673 4.527 -0.004 0.000 0.328 288 F C 0.280 175.818 175.800 -0.436 0.000 0.982 288 F CA -0.941 56.721 58.000 -0.563 0.000 1.154 288 F CB 0.175 38.545 39.000 -1.049 0.000 0.980 288 F HN -0.184 nan 8.300 nan 0.000 0.603 289 D N 0.699 120.948 120.400 -0.252 0.000 2.533 289 D HA 0.141 4.779 4.640 -0.004 0.000 0.236 289 D C 1.631 177.867 176.300 -0.106 0.000 1.137 289 D CA 1.068 54.980 54.000 -0.147 0.000 0.867 289 D CB 1.247 41.980 40.800 -0.113 0.000 1.170 289 D HN 0.299 nan 8.370 nan 0.000 0.474 290 G N 3.604 112.366 108.800 -0.063 0.000 2.480 290 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.216 290 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.216 290 G C 1.582 176.448 174.900 -0.057 0.000 1.200 290 G CA 0.849 45.919 45.100 -0.050 0.000 0.782 290 G HN 0.657 nan 8.290 nan 0.000 0.554 291 I N 0.400 120.941 120.570 -0.048 0.000 2.090 291 I HA -0.149 4.018 4.170 -0.004 0.000 0.236 291 I C 2.776 178.857 176.117 -0.060 0.000 1.064 291 I CA 0.847 62.119 61.300 -0.046 0.000 1.324 291 I CB -0.336 37.643 38.000 -0.035 0.000 1.044 291 I HN 0.105 nan 8.210 nan 0.000 0.399 292 L N 0.243 121.425 121.223 -0.069 0.000 2.189 292 L HA -0.223 4.115 4.340 -0.004 0.000 0.214 292 L C 2.124 178.934 176.870 -0.100 0.000 1.097 292 L CA 1.892 56.684 54.840 -0.081 0.000 0.764 292 L CB -0.924 41.081 42.059 -0.090 0.000 0.900 292 L HN 0.485 nan 8.230 nan 0.000 0.436 293 T N -4.779 109.707 114.554 -0.113 0.000 3.134 293 T HA 0.187 4.535 4.350 -0.004 0.000 0.260 293 T C 0.396 175.034 174.700 -0.104 0.000 1.027 293 T CA -0.423 61.599 62.100 -0.130 0.000 0.913 293 T CB -0.019 68.745 68.868 -0.174 0.000 1.046 293 T HN 0.304 nan 8.240 nan 0.000 0.553 294 E N 0.934 121.085 120.200 -0.081 0.000 2.210 294 E HA -0.198 4.150 4.350 -0.004 0.000 0.201 294 E C 1.183 177.745 176.600 -0.064 0.000 1.339 294 E CA 0.403 56.763 56.400 -0.066 0.000 0.699 294 E CB -1.797 27.862 29.700 -0.067 0.000 1.126 294 E HN 0.878 nan 8.360 nan 0.000 0.355 295 G N -0.046 108.719 108.800 -0.058 0.000 2.228 295 G HA2 -0.428 3.529 3.960 -0.004 0.000 0.270 295 G HA3 -0.428 3.529 3.960 -0.004 0.000 0.270 295 G C 0.890 175.761 174.900 -0.048 0.000 0.976 295 G CA 0.730 45.803 45.100 -0.045 0.000 0.636 295 G HN 0.400 nan 8.290 nan 0.000 0.542 296 E N 0.347 120.503 120.200 -0.073 0.000 2.077 296 E HA -0.045 4.303 4.350 -0.004 0.000 0.193 296 E C 2.680 179.230 176.600 -0.083 0.000 0.989 296 E CA 1.468 57.817 56.400 -0.085 0.000 0.800 296 E CB -0.995 28.632 29.700 -0.122 0.000 0.746 296 E HN 0.580 nan 8.360 nan 0.000 0.452 297 G N 1.861 110.600 108.800 -0.101 0.000 2.459 297 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.217 297 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.217 297 G C -0.798 174.141 174.900 0.065 0.000 1.183 297 G CA 0.746 45.810 45.100 -0.059 0.000 0.776 297 G HN 0.293 nan 8.290 nan 0.000 0.552 298 P HA -0.113 nan 4.420 nan 0.000 0.215 298 P C 2.003 179.343 177.300 0.066 0.000 1.157 298 P CA 1.292 64.427 63.100 0.058 0.000 0.874 298 P CB -0.085 31.631 31.700 0.026 0.000 0.790 299 R N -0.402 120.118 120.500 0.034 0.000 2.097 299 R HA -0.156 4.182 4.340 -0.004 0.000 0.236 299 R C 2.423 178.755 176.300 0.052 0.000 1.135 299 R CA 1.662 57.783 56.100 0.035 0.000 0.934 299 R CB -0.742 29.566 30.300 0.012 0.000 0.846 299 R HN 0.202 nan 8.270 nan 0.000 0.431 300 R N 0.708 121.229 120.500 0.035 0.000 2.133 300 R HA -0.165 4.172 4.340 -0.004 0.000 0.247 300 R C 2.383 178.754 176.300 0.118 0.000 1.151 300 R CA 1.383 57.508 56.100 0.042 0.000 0.971 300 R CB -0.557 29.747 30.300 0.006 0.000 0.866 300 R HN 0.302 nan 8.270 nan 0.000 0.447 301 L N 0.634 121.953 121.223 0.160 0.000 2.109 301 L HA -0.128 4.210 4.340 -0.004 0.000 0.207 301 L C 2.338 179.371 176.870 0.273 0.000 1.086 301 L CA 1.261 56.199 54.840 0.163 0.000 0.760 301 L CB -0.360 41.797 42.059 0.163 0.000 0.910 301 L HN 0.127 nan 8.230 nan 0.000 0.437 302 K N 0.054 120.594 120.400 0.233 0.000 2.147 302 K HA -0.141 4.177 4.320 -0.004 0.000 0.205 302 K C 1.813 178.575 176.600 0.271 0.000 1.049 302 K CA 1.145 57.585 56.287 0.255 0.000 0.936 302 K CB -0.164 32.412 32.500 0.128 0.000 0.722 302 K HN 0.316 nan 8.250 nan 0.000 0.446 303 N N 1.375 120.177 118.700 0.170 0.000 2.216 303 N HA -0.130 4.608 4.740 -0.004 0.000 0.183 303 N C 1.779 177.414 175.510 0.209 0.000 1.017 303 N CA 0.614 53.750 53.050 0.142 0.000 0.861 303 N CB -0.228 38.258 38.487 -0.002 0.000 0.986 303 N HN 0.171 nan 8.380 nan 0.000 0.428 304 L N 0.024 121.330 121.223 0.138 0.000 1.989 304 L HA -0.250 4.088 4.340 -0.004 0.000 0.211 304 L C 1.887 178.826 176.870 0.115 0.000 1.071 304 L CA 1.587 56.467 54.840 0.066 0.000 0.749 304 L CB -0.466 41.543 42.059 -0.084 0.000 0.890 304 L HN 0.042 nan 8.230 nan 0.000 0.431 305 Y N -0.721 119.664 120.300 0.142 0.000 2.151 305 Y HA -0.350 4.198 4.550 -0.004 0.000 0.284 305 Y C 2.303 178.362 175.900 0.265 0.000 1.166 305 Y CA 2.271 60.462 58.100 0.152 0.000 1.163 305 Y CB -0.859 37.654 38.460 0.088 0.000 0.974 305 Y HN 0.257 nan 8.280 nan 0.000 0.511 306 F N 0.079 120.192 119.950 0.271 0.000 2.015 306 F HA -0.341 4.183 4.527 -0.004 0.000 0.297 306 F C 2.374 178.300 175.800 0.209 0.000 1.141 306 F CA 1.679 59.800 58.000 0.202 0.000 1.192 306 F CB -1.034 38.057 39.000 0.151 0.000 0.957 306 F HN 0.064 nan 8.300 nan 0.000 0.491 307 L N 0.227 121.669 121.223 0.365 0.000 1.991 307 L HA -0.317 4.021 4.340 -0.004 0.000 0.221 307 L C 2.258 179.228 176.870 0.166 0.000 1.079 307 L CA 2.574 57.550 54.840 0.226 0.000 0.778 307 L CB -1.901 40.295 42.059 0.230 0.000 0.893 307 L HN 0.484 nan 8.230 nan 0.000 0.437 308 Y N -0.361 119.986 120.300 0.077 0.000 2.062 308 Y HA -0.332 4.216 4.550 -0.004 0.000 0.276 308 Y C 2.387 178.374 175.900 0.145 0.000 1.189 308 Y CA 2.521 60.675 58.100 0.090 0.000 1.130 308 Y CB -0.499 37.967 38.460 0.010 0.000 0.959 308 Y HN 0.276 nan 8.280 nan 0.000 0.499 309 L N -0.629 120.735 121.223 0.235 0.000 2.046 309 L HA -0.267 4.070 4.340 -0.004 0.000 0.208 309 L C 2.358 179.195 176.870 -0.055 0.000 1.077 309 L CA 0.835 55.713 54.840 0.063 0.000 0.747 309 L CB -0.641 41.471 42.059 0.087 0.000 0.896 309 L HN 0.319 nan 8.230 nan 0.000 0.432 310 I N 0.292 120.798 120.570 -0.107 0.000 2.091 310 I HA -0.298 3.869 4.170 -0.004 0.000 0.239 310 I C 2.533 178.522 176.117 -0.213 0.000 1.061 310 I CA 1.710 62.920 61.300 -0.151 0.000 1.317 310 I CB -1.282 36.619 38.000 -0.164 0.000 1.031 310 I HN 0.378 nan 8.210 nan 0.000 0.401 311 E N 0.495 120.596 120.200 -0.165 0.000 2.160 311 E HA -0.232 4.116 4.350 -0.004 0.000 0.195 311 E C 2.297 178.582 176.600 -0.525 0.000 0.991 311 E CA 0.921 57.172 56.400 -0.248 0.000 0.810 311 E CB -0.266 29.433 29.700 -0.001 0.000 0.742 311 E HN 0.431 nan 8.360 nan 0.000 0.466 312 L N 0.981 121.916 121.223 -0.481 0.000 2.109 312 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 312 L C 2.564 179.170 176.870 -0.441 0.000 1.086 312 L CA 1.020 55.475 54.840 -0.642 0.000 0.760 312 L CB 0.004 41.778 42.059 -0.475 0.000 0.910 312 L HN -0.064 nan 8.230 nan 0.000 0.437 313 R N 0.633 120.948 120.500 -0.307 0.000 2.066 313 R HA -0.084 4.253 4.340 -0.004 0.000 0.232 313 R C 2.140 178.195 176.300 -0.409 0.000 1.131 313 R CA 1.856 57.775 56.100 -0.303 0.000 0.955 313 R CB -1.026 29.065 30.300 -0.349 0.000 0.851 313 R HN 0.403 nan 8.270 nan 0.000 0.432 314 A N 0.577 123.125 122.820 -0.453 0.000 1.986 314 A HA -0.134 4.184 4.320 -0.004 0.000 0.220 314 A C 2.285 179.614 177.584 -0.424 0.000 1.171 314 A CA 1.720 53.485 52.037 -0.453 0.000 0.640 314 A CB -0.650 18.092 19.000 -0.429 0.000 0.811 314 A HN 0.389 nan 8.150 nan 0.000 0.451 315 L N 0.081 121.009 121.223 -0.491 0.000 2.044 315 L HA -0.157 4.181 4.340 -0.004 0.000 0.205 315 L C 3.061 179.740 176.870 -0.319 0.000 1.075 315 L CA 1.531 56.086 54.840 -0.475 0.000 0.747 315 L CB -0.411 41.246 42.059 -0.670 0.000 0.903 315 L HN 0.588 nan 8.230 nan 0.000 0.435 316 S N -0.922 114.599 115.700 -0.299 0.000 2.382 316 S HA -0.141 4.327 4.470 -0.004 0.000 0.228 316 S C 1.816 176.299 174.600 -0.194 0.000 1.027 316 S CA 0.749 58.823 58.200 -0.209 0.000 0.991 316 S CB -0.259 62.840 63.200 -0.169 0.000 0.823 316 S HN 0.214 nan 8.310 nan 0.000 0.469 317 K N 0.890 121.143 120.400 -0.245 0.000 2.525 317 K HA 0.305 4.623 4.320 -0.004 0.000 0.192 317 K C 1.246 177.713 176.600 -0.222 0.000 1.029 317 K CA 0.221 56.365 56.287 -0.239 0.000 1.029 317 K CB -0.074 32.240 32.500 -0.308 0.000 0.814 317 K HN 0.402 nan 8.250 nan 0.000 0.503 318 V N 0.955 120.764 119.914 -0.175 0.000 3.477 318 V HA 0.006 4.124 4.120 -0.004 0.000 0.297 318 V C 1.446 177.594 176.094 0.090 0.000 1.433 318 V CA 0.073 62.309 62.300 -0.108 0.000 1.052 318 V CB 0.001 31.770 31.823 -0.091 0.000 0.895 318 V HN 0.092 nan 8.190 nan 0.000 0.438 319 L N 2.102 123.346 121.223 0.035 0.000 2.043 319 L HA -0.026 4.312 4.340 -0.004 0.000 0.212 319 L C -0.346 176.611 176.870 0.144 0.000 1.075 319 L CA 2.779 57.670 54.840 0.086 0.000 0.752 319 L CB -1.687 40.312 42.059 -0.099 0.000 0.891 319 L HN 0.235 nan 8.230 nan 0.000 0.432 320 P HA -0.276 nan 4.420 nan 0.000 0.215 320 P C 1.790 179.102 177.300 0.019 0.000 1.163 320 P CA 1.910 65.027 63.100 0.027 0.000 0.894 320 P CB -0.361 31.329 31.700 -0.016 0.000 0.791 321 F N -1.135 118.696 119.950 -0.199 0.000 2.192 321 F HA -0.214 4.311 4.527 -0.004 0.000 0.301 321 F C 1.637 177.078 175.800 -0.598 0.000 1.079 321 F CA 1.522 59.274 58.000 -0.413 0.000 1.303 321 F CB -0.550 38.099 39.000 -0.585 0.000 1.024 321 F HN -0.174 nan 8.300 nan 0.000 0.494 322 F N 0.014 119.912 119.950 -0.086 0.000 2.569 322 F HA 0.029 4.554 4.527 -0.004 0.000 0.295 322 F C 2.212 178.046 175.800 0.057 0.000 1.115 322 F CA 0.360 58.316 58.000 -0.072 0.000 1.450 322 F CB -0.534 38.535 39.000 0.115 0.000 1.107 322 F HN -0.125 nan 8.300 nan 0.000 0.563 323 E N 1.286 121.584 120.200 0.163 0.000 2.153 323 E HA -0.137 4.210 4.350 -0.004 0.000 0.194 323 E C 0.632 177.279 176.600 0.079 0.000 0.988 323 E CA 0.466 56.943 56.400 0.127 0.000 0.811 323 E CB -0.383 29.373 29.700 0.093 0.000 0.746 323 E HN 0.478 nan 8.360 nan 0.000 0.466 324 R N 2.531 123.035 120.500 0.007 0.000 2.343 324 R HA 0.102 4.440 4.340 -0.004 0.000 0.326 324 R C -1.935 174.386 176.300 0.036 0.000 1.055 324 R CA -1.013 55.080 56.100 -0.011 0.000 0.961 324 R CB -0.054 30.193 30.300 -0.088 0.000 0.978 324 R HN -0.136 nan 8.270 nan 0.000 0.443 325 P HA -0.101 nan 4.420 nan 0.000 0.244 325 P C -0.529 176.783 177.300 0.021 0.000 1.211 325 P CA 0.611 63.735 63.100 0.040 0.000 0.760 325 P CB 0.190 31.908 31.700 0.029 0.000 0.961 326 D N -1.633 118.775 120.400 0.013 0.000 2.350 326 D HA -0.027 4.611 4.640 -0.004 0.000 0.213 326 D C 0.476 176.792 176.300 0.026 0.000 1.031 326 D CA -0.350 53.651 54.000 0.002 0.000 0.861 326 D CB -0.850 39.936 40.800 -0.022 0.000 0.926 326 D HN 0.133 nan 8.370 nan 0.000 0.520 327 F N 1.724 121.599 119.950 -0.124 0.000 2.429 327 F HA 0.396 4.921 4.527 -0.004 0.000 0.348 327 F C -0.049 175.727 175.800 -0.040 0.000 1.109 327 F CA -0.360 57.556 58.000 -0.140 0.000 1.232 327 F CB 0.805 39.635 39.000 -0.284 0.000 1.157 327 F HN -0.243 nan 8.300 nan 0.000 0.564 328 Q N 5.023 124.140 119.800 -1.139 0.000 2.295 328 Q HA 0.277 4.615 4.340 -0.004 0.000 0.268 328 Q C -1.679 173.731 176.000 -0.984 0.000 1.010 328 Q CA -0.934 54.369 55.803 -0.835 0.000 0.856 328 Q CB 2.007 30.581 28.738 -0.273 0.000 1.349 328 Q HN 0.625 nan 8.270 nan 0.000 0.412 329 L N 4.474 125.181 121.223 -0.861 0.000 2.376 329 L HA 0.190 4.527 4.340 -0.004 0.000 0.250 329 L C -0.269 176.228 176.870 -0.622 0.000 1.335 329 L CA 0.480 54.735 54.840 -0.975 0.000 1.214 329 L CB -1.297 40.171 42.059 -0.985 0.000 1.395 329 L HN 0.432 nan 8.230 nan 0.000 0.424 330 F N 2.335 121.970 119.950 -0.526 0.000 2.502 330 F HA 0.340 4.865 4.527 -0.004 0.000 0.371 330 F C 1.006 176.572 175.800 -0.389 0.000 1.083 330 F CA -0.072 57.638 58.000 -0.483 0.000 1.174 330 F CB 0.360 38.813 39.000 -0.912 0.000 1.096 330 F HN 0.520 nan 8.300 nan 0.000 0.545 331 T N 1.808 115.762 114.554 -0.999 0.000 2.773 331 T HA 0.580 4.928 4.350 -0.004 0.000 0.278 331 T C 1.198 175.316 174.700 -0.971 0.000 1.011 331 T CA -0.364 61.305 62.100 -0.718 0.000 1.014 331 T CB 0.852 69.629 68.868 -0.151 0.000 1.293 331 T HN 0.599 nan 8.240 nan 0.000 0.554 332 G N 1.707 110.334 108.800 -0.288 0.000 2.812 332 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.218 332 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.218 332 G C 0.628 175.404 174.900 -0.207 0.000 1.287 332 G CA 1.036 46.017 45.100 -0.198 0.000 0.796 332 G HN 0.899 nan 8.290 nan 0.000 0.649 333 N N -0.242 118.374 118.700 -0.140 0.000 2.263 333 N HA 0.292 5.029 4.740 -0.004 0.000 0.239 333 N C 0.948 176.387 175.510 -0.118 0.000 1.317 333 N CA -0.157 52.837 53.050 -0.092 0.000 0.909 333 N CB 0.509 38.961 38.487 -0.058 0.000 1.171 333 N HN 0.134 nan 8.380 nan 0.000 0.492 334 K N -0.428 119.934 120.400 -0.063 0.000 2.425 334 K HA 0.343 4.661 4.320 -0.004 0.000 0.201 334 K C 1.277 177.845 176.600 -0.052 0.000 1.128 334 K CA 0.164 56.418 56.287 -0.055 0.000 1.000 334 K CB 0.007 32.500 32.500 -0.011 0.000 0.961 334 K HN 0.376 nan 8.250 nan 0.000 0.555 335 I N 2.022 122.566 120.570 -0.043 0.000 2.141 335 I HA -0.235 3.933 4.170 -0.004 0.000 0.236 335 I C 2.293 178.386 176.117 -0.039 0.000 1.071 335 I CA 1.360 62.641 61.300 -0.032 0.000 1.345 335 I CB -0.701 37.286 38.000 -0.021 0.000 1.066 335 I HN 0.135 nan 8.210 nan 0.000 0.406 336 Q N 0.654 120.428 119.800 -0.042 0.000 2.124 336 Q HA -0.234 4.103 4.340 -0.004 0.000 0.202 336 Q C 1.528 177.480 176.000 -0.079 0.000 0.977 336 Q CA 1.818 57.594 55.803 -0.046 0.000 0.850 336 Q CB -1.456 27.264 28.738 -0.030 0.000 0.901 336 Q HN 0.429 nan 8.270 nan 0.000 0.429 337 D N 0.837 121.170 120.400 -0.112 0.000 2.239 337 D HA -0.162 4.475 4.640 -0.004 0.000 0.202 337 D C 1.518 177.730 176.300 -0.147 0.000 0.993 337 D CA 1.421 55.318 54.000 -0.172 0.000 0.874 337 D CB 0.156 40.838 40.800 -0.196 0.000 0.922 337 D HN 0.399 nan 8.370 nan 0.000 0.464 338 E N -0.308 119.837 120.200 -0.092 0.000 2.244 338 E HA 0.029 4.376 4.350 -0.004 0.000 0.196 338 E C 1.923 178.495 176.600 -0.046 0.000 0.939 338 E CA 0.069 56.430 56.400 -0.064 0.000 0.884 338 E CB 0.033 29.709 29.700 -0.041 0.000 0.850 338 E HN 0.408 nan 8.360 nan 0.000 0.481 339 E N 1.332 121.507 120.200 -0.041 0.000 2.038 339 E HA -0.144 4.203 4.350 -0.004 0.000 0.195 339 E C 1.930 178.511 176.600 -0.031 0.000 1.000 339 E CA 0.752 57.135 56.400 -0.027 0.000 0.803 339 E CB -0.085 29.601 29.700 -0.022 0.000 0.750 339 E HN 0.201 nan 8.360 nan 0.000 0.448 340 N N 0.720 119.392 118.700 -0.047 0.000 2.166 340 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 340 N C 1.847 177.319 175.510 -0.065 0.000 1.019 340 N CA 0.789 53.810 53.050 -0.048 0.000 0.856 340 N CB -0.008 38.442 38.487 -0.062 0.000 0.993 340 N HN 0.094 nan 8.380 nan 0.000 0.426 341 K N 0.808 121.159 120.400 -0.082 0.000 2.009 341 K HA -0.116 4.202 4.320 -0.004 0.000 0.210 341 K C 2.142 178.739 176.600 -0.005 0.000 1.049 341 K CA 1.028 57.284 56.287 -0.052 0.000 0.929 341 K CB -0.094 32.372 32.500 -0.056 0.000 0.714 341 K HN 0.069 nan 8.250 nan 0.000 0.440 342 M N 1.187 120.787 119.600 -0.000 0.000 2.213 342 M HA -0.151 4.326 4.480 -0.004 0.000 0.263 342 M C 1.967 178.277 176.300 0.017 0.000 1.062 342 M CA 1.052 56.366 55.300 0.024 0.000 1.105 342 M CB -0.456 32.156 32.600 0.020 0.000 1.385 342 M HN 0.197 nan 8.290 nan 0.000 0.417 343 L N 1.116 122.333 121.223 -0.010 0.000 1.944 343 L HA -0.230 4.108 4.340 -0.004 0.000 0.218 343 L C 2.397 179.240 176.870 -0.045 0.000 1.075 343 L CA 1.986 56.812 54.840 -0.024 0.000 0.767 343 L CB -1.536 40.501 42.059 -0.037 0.000 0.890 343 L HN 0.415 nan 8.230 nan 0.000 0.434 344 L N -1.230 119.933 121.223 -0.100 0.000 2.085 344 L HA -0.317 4.020 4.340 -0.004 0.000 0.218 344 L C 2.433 179.244 176.870 -0.099 0.000 1.080 344 L CA 1.971 56.696 54.840 -0.193 0.000 0.776 344 L CB -0.263 41.620 42.059 -0.292 0.000 0.891 344 L HN 0.388 nan 8.230 nan 0.000 0.437 345 L N -0.369 120.844 121.223 -0.017 0.000 2.109 345 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 345 L C 2.715 179.687 176.870 0.169 0.000 1.086 345 L CA 1.589 56.471 54.840 0.070 0.000 0.760 345 L CB -0.667 41.483 42.059 0.150 0.000 0.910 345 L HN 0.471 nan 8.230 nan 0.000 0.437 346 E N 0.555 120.836 120.200 0.136 0.000 2.285 346 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 346 E C 2.084 178.770 176.600 0.143 0.000 0.997 346 E CA 0.831 57.331 56.400 0.166 0.000 0.845 346 E CB -0.107 29.645 29.700 0.088 0.000 0.782 346 E HN 0.521 nan 8.360 nan 0.000 0.491 347 I N 1.231 121.848 120.570 0.078 0.000 2.133 347 I HA -0.251 3.917 4.170 -0.004 0.000 0.238 347 I C 2.614 178.773 176.117 0.070 0.000 1.074 347 I CA 0.911 62.252 61.300 0.069 0.000 1.342 347 I CB -0.253 37.763 38.000 0.026 0.000 1.053 347 I HN 0.078 nan 8.210 nan 0.000 0.404 348 L N 0.013 121.242 121.223 0.010 0.000 2.129 348 L HA -0.292 4.046 4.340 -0.004 0.000 0.212 348 L C 2.735 179.552 176.870 -0.088 0.000 1.087 348 L CA 1.284 56.081 54.840 -0.073 0.000 0.757 348 L CB -0.795 41.182 42.059 -0.136 0.000 0.896 348 L HN 0.384 nan 8.230 nan 0.000 0.434 349 H N -0.472 118.626 119.070 0.046 0.000 2.293 349 H HA -0.135 4.419 4.556 -0.004 0.000 0.300 349 H C 2.255 177.638 175.328 0.092 0.000 1.082 349 H CA 1.297 57.380 56.048 0.059 0.000 1.308 349 H CB 0.061 29.856 29.762 0.055 0.000 1.375 349 H HN 0.302 nan 8.280 nan 0.000 0.495 350 E N 0.618 120.965 120.200 0.246 0.000 2.086 350 E HA -0.164 4.184 4.350 -0.004 0.000 0.200 350 E C 2.462 179.268 176.600 0.342 0.000 1.012 350 E CA 0.769 57.347 56.400 0.298 0.000 0.812 350 E CB -0.370 29.500 29.700 0.283 0.000 0.743 350 E HN 0.339 nan 8.360 nan 0.000 0.453 351 I N 1.196 121.909 120.570 0.237 0.000 2.208 351 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 351 I C 2.537 178.680 176.117 0.044 0.000 1.097 351 I CA 1.327 62.708 61.300 0.136 0.000 1.363 351 I CB -0.191 37.778 38.000 -0.052 0.000 1.051 351 I HN 0.012 nan 8.210 nan 0.000 0.413 352 K N 0.308 120.726 120.400 0.031 0.000 2.097 352 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 352 K C 2.327 178.953 176.600 0.044 0.000 1.049 352 K CA 1.657 57.952 56.287 0.012 0.000 0.933 352 K CB -0.158 32.348 32.500 0.010 0.000 0.717 352 K HN 0.453 nan 8.250 nan 0.000 0.442 353 S N 0.185 115.945 115.700 0.099 0.000 2.400 353 S HA -0.205 4.263 4.470 -0.004 0.000 0.232 353 S C 0.764 175.369 174.600 0.007 0.000 1.025 353 S CA 0.368 58.620 58.200 0.086 0.000 0.993 353 S CB -0.644 62.650 63.200 0.157 0.000 0.808 353 S HN 0.305 nan 8.310 nan 0.000 0.478 354 F N 5.562 125.383 119.950 -0.215 0.000 2.541 354 F HA 0.306 4.831 4.527 -0.004 0.000 0.378 354 F C -1.986 173.657 175.800 -0.263 0.000 1.068 354 F CA -2.605 55.164 58.000 -0.386 0.000 1.199 354 F CB 0.514 39.047 39.000 -0.777 0.000 1.091 354 F HN 0.069 nan 8.300 nan 0.000 0.555 355 P HA -0.021 nan 4.420 nan 0.000 0.238 355 P C -0.949 176.023 177.300 -0.548 0.000 1.679 355 P CA 0.214 62.996 63.100 -0.530 0.000 1.080 355 P CB -0.108 31.335 31.700 -0.428 0.000 1.961 356 L N 3.481 124.429 121.223 -0.458 0.000 2.341 356 L HA 0.543 4.880 4.340 -0.004 0.000 0.278 356 L C -0.699 175.924 176.870 -0.411 0.000 1.005 356 L CA -0.507 54.196 54.840 -0.228 0.000 0.818 356 L CB 1.300 43.461 42.059 0.170 0.000 1.259 356 L HN 0.175 nan 8.230 nan 0.000 0.418 357 H N 4.030 123.176 119.070 0.127 0.000 2.821 357 H HA 0.523 5.077 4.556 -0.004 0.000 0.373 357 H C -1.470 173.885 175.328 0.046 0.000 1.165 357 H CA -0.378 55.785 56.048 0.191 0.000 1.154 357 H CB 1.875 31.769 29.762 0.220 0.000 1.765 357 H HN 0.478 nan 8.280 nan 0.000 0.549 358 F N 0.410 120.423 119.950 0.105 0.000 2.563 358 F HA 0.163 4.688 4.527 -0.004 0.000 0.316 358 F C 0.068 175.844 175.800 -0.040 0.000 1.076 358 F CA -0.845 57.121 58.000 -0.057 0.000 0.921 358 F CB 1.498 40.467 39.000 -0.051 0.000 1.209 358 F HN 0.363 nan 8.300 nan 0.000 0.462 359 D N 1.839 122.213 120.400 -0.044 0.000 2.383 359 D HA 0.129 4.767 4.640 -0.004 0.000 0.252 359 D C 0.809 177.153 176.300 0.073 0.000 1.166 359 D CA 0.214 54.225 54.000 0.019 0.000 0.879 359 D CB 0.868 41.625 40.800 -0.073 0.000 1.164 359 D HN 0.498 nan 8.370 nan 0.000 0.462 360 E N 1.097 121.350 120.200 0.089 0.000 2.393 360 E HA -0.218 4.129 4.350 -0.004 0.000 0.201 360 E C 1.335 177.959 176.600 0.040 0.000 1.025 360 E CA 0.533 56.976 56.400 0.072 0.000 0.856 360 E CB -0.037 29.703 29.700 0.067 0.000 0.771 360 E HN 0.285 nan 8.360 nan 0.000 0.526 361 N N 0.988 119.695 118.700 0.011 0.000 2.309 361 N HA -0.097 4.641 4.740 -0.004 0.000 0.182 361 N C -0.047 175.425 175.510 -0.065 0.000 1.018 361 N CA 0.674 53.702 53.050 -0.038 0.000 0.876 361 N CB -0.164 38.272 38.487 -0.085 0.000 0.972 361 N HN 0.158 nan 8.380 nan 0.000 0.434 362 S N 0.993 116.655 115.700 -0.062 0.000 2.810 362 S HA -0.156 4.311 4.470 -0.004 0.000 0.329 362 S C 1.023 175.505 174.600 -0.196 0.000 1.231 362 S CA -0.402 57.684 58.200 -0.190 0.000 1.042 362 S CB -0.493 62.716 63.200 0.016 0.000 0.756 362 S HN 0.256 nan 8.310 nan 0.000 0.504 363 F N 2.201 121.976 119.950 -0.291 0.000 2.772 363 F HA 0.305 4.830 4.527 -0.004 0.000 0.301 363 F C 0.247 175.897 175.800 -0.250 0.000 1.250 363 F CA -1.482 56.384 58.000 -0.223 0.000 1.441 363 F CB -1.630 37.282 39.000 -0.146 0.000 1.112 363 F HN 0.487 nan 8.300 nan 0.000 0.563 364 F N 1.061 121.181 119.950 0.284 0.000 2.727 364 F HA 0.522 5.046 4.527 -0.004 0.000 0.302 364 F C 1.506 177.391 175.800 0.141 0.000 1.097 364 F CA -0.776 57.308 58.000 0.139 0.000 1.330 364 F CB -0.898 37.961 39.000 -0.235 0.000 1.084 364 F HN 0.117 nan 8.300 nan 0.000 0.578 365 A N 0.476 123.441 122.820 0.243 0.000 2.388 365 A HA 0.520 4.838 4.320 -0.004 0.000 0.257 365 A C 1.311 178.998 177.584 0.173 0.000 1.095 365 A CA 0.069 52.206 52.037 0.167 0.000 0.791 365 A CB -0.006 19.061 19.000 0.112 0.000 1.029 365 A HN 0.356 nan 8.150 nan 0.000 0.489 366 G N 1.451 110.331 108.800 0.133 0.000 3.353 366 G HA2 0.311 4.269 3.960 -0.004 0.000 0.247 366 G HA3 0.311 4.269 3.960 -0.004 0.000 0.247 366 G C -0.488 174.481 174.900 0.116 0.000 1.025 366 G CA -0.209 44.959 45.100 0.114 0.000 1.863 366 G HN 0.687 nan 8.290 nan 0.000 0.635 367 D N 2.016 122.489 120.400 0.121 0.000 2.826 367 D HA 0.095 4.733 4.640 -0.004 0.000 0.247 367 D C 1.149 177.523 176.300 0.125 0.000 1.238 367 D CA 0.099 54.164 54.000 0.108 0.000 0.894 367 D CB 0.156 41.015 40.800 0.097 0.000 1.100 367 D HN 0.240 nan 8.370 nan 0.000 0.453 368 K N -0.266 120.232 120.400 0.164 0.000 1.867 368 K HA -0.355 3.963 4.320 -0.004 0.000 0.140 368 K C 1.501 178.267 176.600 0.277 0.000 1.408 368 K CA 1.012 57.437 56.287 0.230 0.000 0.461 368 K CB -1.442 31.132 32.500 0.122 0.000 0.594 368 K HN 0.162 nan 8.250 nan 0.000 0.888 369 K N 1.886 122.384 120.400 0.164 0.000 2.127 369 K HA -0.256 4.062 4.320 -0.004 0.000 0.212 369 K C 2.191 178.869 176.600 0.130 0.000 1.050 369 K CA 2.562 58.923 56.287 0.123 0.000 0.929 369 K CB -0.204 32.326 32.500 0.051 0.000 0.715 369 K HN 0.364 nan 8.250 nan 0.000 0.457 370 E N 0.252 120.519 120.200 0.111 0.000 2.012 370 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 370 E C 1.994 178.654 176.600 0.100 0.000 1.007 370 E CA 1.627 58.083 56.400 0.094 0.000 0.816 370 E CB -0.425 29.331 29.700 0.094 0.000 0.762 370 E HN 0.375 nan 8.360 nan 0.000 0.451 371 A N 1.177 124.072 122.820 0.124 0.000 1.917 371 A HA -0.280 4.038 4.320 -0.004 0.000 0.219 371 A C 2.037 179.578 177.584 -0.072 0.000 1.182 371 A CA 1.961 54.060 52.037 0.104 0.000 0.633 371 A CB -0.841 18.226 19.000 0.111 0.000 0.819 371 A HN 0.323 nan 8.150 nan 0.000 0.448 372 H N -0.812 118.250 119.070 -0.013 0.000 2.261 372 H HA -0.107 4.447 4.556 -0.004 0.000 0.301 372 H C 2.254 177.533 175.328 -0.081 0.000 1.067 372 H CA 1.913 57.922 56.048 -0.065 0.000 1.297 372 H CB -0.306 29.441 29.762 -0.025 0.000 1.377 372 H HN 0.417 nan 8.280 nan 0.000 0.492 373 K N 1.365 121.825 120.400 0.100 0.000 2.052 373 K HA -0.195 4.123 4.320 -0.004 0.000 0.215 373 K C 2.370 178.975 176.600 0.009 0.000 1.053 373 K CA 1.393 57.702 56.287 0.037 0.000 0.934 373 K CB -1.009 31.512 32.500 0.035 0.000 0.717 373 K HN 0.121 nan 8.250 nan 0.000 0.450 374 L N 1.167 122.395 121.223 0.010 0.000 1.971 374 L HA -0.239 4.099 4.340 -0.004 0.000 0.215 374 L C 2.480 179.411 176.870 0.101 0.000 1.072 374 L CA 2.337 57.203 54.840 0.042 0.000 0.758 374 L CB -0.577 41.500 42.059 0.030 0.000 0.889 374 L HN 0.328 nan 8.230 nan 0.000 0.433 375 K N -0.886 119.321 120.400 -0.321 0.000 2.113 375 K HA -0.300 4.017 4.320 -0.004 0.000 0.208 375 K C 2.082 178.666 176.600 -0.026 0.000 1.047 375 K CA 2.074 57.971 56.287 -0.650 0.000 0.928 375 K CB -0.091 31.779 32.500 -1.050 0.000 0.716 375 K HN 0.347 nan 8.250 nan 0.000 0.446 376 E N 0.891 121.078 120.200 -0.021 0.000 2.112 376 E HA -0.125 4.222 4.350 -0.004 0.000 0.190 376 E C 1.499 178.107 176.600 0.013 0.000 0.979 376 E CA 1.377 57.788 56.400 0.020 0.000 0.814 376 E CB -0.139 29.560 29.700 -0.001 0.000 0.762 376 E HN 0.245 nan 8.360 nan 0.000 0.460 377 D N -0.348 120.034 120.400 -0.030 0.000 2.133 377 D HA -0.186 4.451 4.640 -0.004 0.000 0.195 377 D C 1.610 177.820 176.300 -0.149 0.000 0.997 377 D CA 1.015 54.897 54.000 -0.197 0.000 0.840 377 D CB -0.312 40.405 40.800 -0.138 0.000 0.947 377 D HN 0.231 nan 8.370 nan 0.000 0.452 378 F N 0.983 121.113 119.950 0.301 0.000 2.031 378 F HA -0.166 4.358 4.527 -0.004 0.000 0.295 378 F C 2.617 178.715 175.800 0.497 0.000 1.133 378 F CA 1.532 59.862 58.000 0.549 0.000 1.188 378 F CB -0.304 39.110 39.000 0.691 0.000 0.974 378 F HN -0.060 nan 8.300 nan 0.000 0.473 379 R N 0.749 121.581 120.500 0.553 0.000 2.127 379 R HA -0.198 4.140 4.340 -0.004 0.000 0.238 379 R C 1.975 178.456 176.300 0.301 0.000 1.134 379 R CA 1.759 58.105 56.100 0.410 0.000 0.975 379 R CB -1.134 29.303 30.300 0.228 0.000 0.865 379 R HN 0.394 nan 8.270 nan 0.000 0.447 380 L N 0.686 121.996 121.223 0.145 0.000 1.989 380 L HA -0.182 4.155 4.340 -0.004 0.000 0.211 380 L C 2.165 179.049 176.870 0.024 0.000 1.071 380 L CA 1.922 56.759 54.840 -0.005 0.000 0.749 380 L CB -0.625 41.312 42.059 -0.204 0.000 0.890 380 L HN 0.232 nan 8.230 nan 0.000 0.431 381 H N -1.006 118.108 119.070 0.073 0.000 2.353 381 H HA -0.106 4.448 4.556 -0.004 0.000 0.300 381 H C 2.188 177.556 175.328 0.065 0.000 1.090 381 H CA 2.073 58.115 56.048 -0.010 0.000 1.327 381 H CB -0.499 29.192 29.762 -0.119 0.000 1.383 381 H HN 0.401 nan 8.280 nan 0.000 0.508 382 F N 1.113 121.294 119.950 0.384 0.000 2.186 382 F HA -0.127 4.398 4.527 -0.004 0.000 0.299 382 F C 2.769 178.686 175.800 0.195 0.000 1.090 382 F CA 0.977 59.149 58.000 0.287 0.000 1.307 382 F CB -0.166 38.996 39.000 0.270 0.000 1.019 382 F HN 0.072 nan 8.300 nan 0.000 0.489 383 R N 1.231 121.928 120.500 0.329 0.000 2.083 383 R HA -0.196 4.142 4.340 -0.004 0.000 0.237 383 R C 1.706 178.115 176.300 0.182 0.000 1.137 383 R CA 1.925 58.152 56.100 0.211 0.000 0.951 383 R CB -1.070 29.320 30.300 0.149 0.000 0.851 383 R HN 0.220 nan 8.270 nan 0.000 0.434 384 N N 1.099 119.901 118.700 0.171 0.000 2.137 384 N HA -0.174 4.564 4.740 -0.004 0.000 0.190 384 N C 2.007 177.608 175.510 0.151 0.000 1.017 384 N CA 1.620 54.767 53.050 0.163 0.000 0.859 384 N CB -0.310 38.253 38.487 0.127 0.000 1.002 384 N HN 0.346 nan 8.380 nan 0.000 0.428 385 I N 0.077 120.741 120.570 0.158 0.000 2.252 385 I HA -0.225 3.943 4.170 -0.004 0.000 0.245 385 I C 2.457 178.655 176.117 0.135 0.000 1.102 385 I CA 0.806 62.186 61.300 0.134 0.000 1.385 385 I CB -0.183 37.914 38.000 0.161 0.000 1.064 385 I HN 0.085 nan 8.210 nan 0.000 0.414 386 S N 0.595 116.397 115.700 0.169 0.000 2.356 386 S HA -0.191 4.277 4.470 -0.004 0.000 0.223 386 S C 2.283 176.944 174.600 0.101 0.000 1.032 386 S CA 1.185 59.466 58.200 0.134 0.000 1.005 386 S CB -0.160 63.124 63.200 0.140 0.000 0.867 386 S HN 0.255 nan 8.310 nan 0.000 0.449 387 R N 0.677 121.253 120.500 0.126 0.000 2.096 387 R HA -0.075 4.262 4.340 -0.004 0.000 0.240 387 R C 2.307 178.708 176.300 0.168 0.000 1.139 387 R CA 1.719 57.902 56.100 0.138 0.000 0.952 387 R CB -1.109 29.326 30.300 0.225 0.000 0.854 387 R HN 0.518 nan 8.270 nan 0.000 0.436 388 I N 0.891 121.568 120.570 0.178 0.000 2.194 388 I HA -0.326 3.841 4.170 -0.004 0.000 0.246 388 I C 2.362 178.501 176.117 0.037 0.000 1.093 388 I CA 1.270 62.634 61.300 0.106 0.000 1.355 388 I CB -0.255 37.770 38.000 0.042 0.000 1.046 388 I HN 0.140 nan 8.210 nan 0.000 0.413 389 M N -0.331 119.281 119.600 0.020 0.000 2.279 389 M HA -0.186 4.291 4.480 -0.004 0.000 0.264 389 M C 1.551 177.826 176.300 -0.043 0.000 1.062 389 M CA 1.451 56.738 55.300 -0.021 0.000 1.099 389 M CB -1.241 31.358 32.600 -0.000 0.000 1.394 389 M HN 0.222 nan 8.290 nan 0.000 0.426 390 D N -0.376 120.006 120.400 -0.030 0.000 2.351 390 D HA -0.092 4.546 4.640 -0.004 0.000 0.216 390 D C 1.134 177.364 176.300 -0.117 0.000 0.968 390 D CA 0.789 54.750 54.000 -0.065 0.000 0.899 390 D CB -0.052 40.708 40.800 -0.067 0.000 0.907 390 D HN 0.393 nan 8.370 nan 0.000 0.514 391 c N 1.072 119.602 118.600 -0.117 0.000 2.589 391 c HA 0.257 4.825 4.570 -0.004 0.000 0.307 391 c C 0.681 174.755 174.090 -0.027 0.000 1.328 391 c CA -0.558 55.683 56.329 -0.147 0.000 1.742 391 c CB -0.597 41.733 42.510 -0.300 0.000 2.037 391 c HN -0.104 nan 8.230 nan 0.000 0.592 392 V N 1.045 120.891 119.914 -0.114 0.000 2.417 392 V HA 0.554 4.672 4.120 -0.004 0.000 0.291 392 V C 1.169 177.000 176.094 -0.439 0.000 1.024 392 V CA 0.352 62.537 62.300 -0.191 0.000 0.861 392 V CB 1.564 33.260 31.823 -0.211 0.000 0.985 392 V HN 0.468 nan 8.190 nan 0.000 0.436 393 G N 2.149 110.634 108.800 -0.525 0.000 2.986 393 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.213 393 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.213 393 G C 0.645 174.968 174.900 -0.962 0.000 1.156 393 G CA 0.276 44.926 45.100 -0.750 0.000 0.763 393 G HN 0.697 nan 8.290 nan 0.000 0.547 394 C N 1.425 120.139 119.300 -0.977 0.000 2.289 394 C HA 0.532 4.990 4.460 -0.004 0.000 0.340 394 C C 1.558 176.237 174.990 -0.519 0.000 1.152 394 C CA -0.961 57.615 59.018 -0.737 0.000 1.650 394 C CB -1.903 25.223 27.740 -1.023 0.000 2.203 394 C HN 0.393 nan 8.230 nan 0.000 0.511 395 F N 3.013 122.856 119.950 -0.178 0.000 2.186 395 F HA -0.044 4.482 4.527 -0.003 0.000 0.299 395 F C 2.384 178.128 175.800 -0.094 0.000 1.090 395 F CA 1.501 59.428 58.000 -0.122 0.000 1.307 395 F CB -0.121 38.827 39.000 -0.087 0.000 1.019 395 F HN 0.597 nan 8.300 nan 0.000 0.489 396 K N -0.302 120.161 120.400 0.106 0.000 2.057 396 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 396 K C 2.101 178.788 176.600 0.146 0.000 1.049 396 K CA 1.649 58.003 56.287 0.112 0.000 0.931 396 K CB -0.761 31.836 32.500 0.162 0.000 0.714 396 K HN 0.301 nan 8.250 nan 0.000 0.440 397 C N 0.872 120.196 119.300 0.040 0.000 2.413 397 C HA -0.117 4.341 4.460 -0.004 0.000 0.276 397 C C 2.753 177.743 174.990 0.001 0.000 1.236 397 C CA 0.661 59.701 59.018 0.035 0.000 1.735 397 C CB -0.937 26.723 27.740 -0.133 0.000 2.031 397 C HN 0.512 nan 8.230 nan 0.000 0.474 398 R N 0.857 121.291 120.500 -0.111 0.000 2.080 398 R HA -0.185 4.152 4.340 -0.004 0.000 0.236 398 R C 2.201 178.486 176.300 -0.024 0.000 1.137 398 R CA 2.057 58.105 56.100 -0.087 0.000 0.943 398 R CB -0.672 29.548 30.300 -0.132 0.000 0.846 398 R HN 0.494 nan 8.270 nan 0.000 0.431 399 L N 0.592 121.790 121.223 -0.042 0.000 1.965 399 L HA -0.215 4.123 4.340 -0.004 0.000 0.226 399 L C 1.909 178.672 176.870 -0.180 0.000 1.083 399 L CA 2.256 57.014 54.840 -0.137 0.000 0.790 399 L CB -1.230 40.663 42.059 -0.276 0.000 0.898 399 L HN 0.327 nan 8.230 nan 0.000 0.439 400 W N 0.050 121.348 121.300 -0.003 0.000 2.364 400 W HA -0.073 4.585 4.660 -0.003 0.000 0.281 400 W C 2.410 178.915 176.519 -0.023 0.000 1.219 400 W CA 1.075 58.397 57.345 -0.038 0.000 1.220 400 W CB -0.972 28.455 29.460 -0.055 0.000 1.127 400 W HN 0.433 nan 8.180 nan 0.000 0.556 401 G N 0.680 109.587 108.800 0.178 0.000 2.484 401 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.215 401 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.215 401 G C 1.624 176.584 174.900 0.099 0.000 1.219 401 G CA 1.101 46.262 45.100 0.101 0.000 0.791 401 G HN 0.027 nan 8.290 nan 0.000 0.550 402 K N 0.110 120.557 120.400 0.077 0.000 2.015 402 K HA -0.117 4.201 4.320 -0.004 0.000 0.216 402 K C 2.482 179.145 176.600 0.106 0.000 1.052 402 K CA 1.238 57.588 56.287 0.105 0.000 0.937 402 K CB -0.983 31.587 32.500 0.117 0.000 0.719 402 K HN 0.347 nan 8.250 nan 0.000 0.446 403 L N 1.466 122.707 121.223 0.030 0.000 1.944 403 L HA -0.313 4.024 4.340 -0.004 0.000 0.218 403 L C 2.677 179.547 176.870 0.000 0.000 1.075 403 L CA 1.639 56.397 54.840 -0.137 0.000 0.767 403 L CB -0.351 41.471 42.059 -0.394 0.000 0.890 403 L HN 0.279 nan 8.230 nan 0.000 0.434 404 Q N -1.259 118.600 119.800 0.098 0.000 2.248 404 Q HA -0.236 4.101 4.340 -0.004 0.000 0.208 404 Q C 1.963 178.028 176.000 0.108 0.000 0.984 404 Q CA 2.236 58.109 55.803 0.117 0.000 0.875 404 Q CB -0.139 28.696 28.738 0.161 0.000 0.910 404 Q HN 0.797 nan 8.270 nan 0.000 0.433 405 T N -2.984 111.650 114.554 0.134 0.000 2.894 405 T HA -0.112 4.236 4.350 -0.004 0.000 0.258 405 T C 1.759 176.496 174.700 0.061 0.000 1.043 405 T CA 0.645 62.855 62.100 0.183 0.000 1.141 405 T CB -0.126 68.918 68.868 0.295 0.000 0.873 405 T HN 0.184 nan 8.240 nan 0.000 0.449 406 Q N 1.160 121.003 119.800 0.071 0.000 2.045 406 Q HA -0.120 4.218 4.340 -0.004 0.000 0.206 406 Q C 2.545 178.510 176.000 -0.058 0.000 0.991 406 Q CA 2.127 57.946 55.803 0.027 0.000 0.851 406 Q CB -1.006 27.795 28.738 0.106 0.000 0.911 406 Q HN 0.706 nan 8.270 nan 0.000 0.418 407 G N 1.259 110.043 108.800 -0.027 0.000 2.529 407 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.219 407 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.219 407 G C 1.330 176.159 174.900 -0.118 0.000 1.177 407 G CA 1.117 46.188 45.100 -0.048 0.000 0.773 407 G HN 0.395 nan 8.290 nan 0.000 0.573 408 L N 1.771 122.920 121.223 -0.123 0.000 2.042 408 L HA 0.094 4.432 4.340 -0.004 0.000 0.210 408 L C 2.821 179.414 176.870 -0.463 0.000 1.076 408 L CA 2.470 57.197 54.840 -0.188 0.000 0.749 408 L CB -1.141 40.904 42.059 -0.023 0.000 0.893 408 L HN 0.187 nan 8.230 nan 0.000 0.432 409 G N -1.834 106.497 108.800 -0.783 0.000 2.446 409 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.217 409 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.217 409 G C 1.445 176.143 174.900 -0.335 0.000 1.168 409 G CA 1.277 45.858 45.100 -0.867 0.000 0.771 409 G HN 0.442 nan 8.290 nan 0.000 0.551 410 T N 1.676 116.094 114.554 -0.227 0.000 2.720 410 T HA -0.003 4.344 4.350 -0.004 0.000 0.268 410 T C 2.798 177.409 174.700 -0.149 0.000 1.037 410 T CA 1.585 63.608 62.100 -0.129 0.000 1.144 410 T CB -0.419 68.393 68.868 -0.094 0.000 0.864 410 T HN 0.408 nan 8.240 nan 0.000 0.444 411 A N 1.719 124.417 122.820 -0.204 0.000 1.841 411 A HA -0.066 4.252 4.320 -0.004 0.000 0.216 411 A C 2.328 179.747 177.584 -0.276 0.000 1.199 411 A CA 1.468 53.356 52.037 -0.249 0.000 0.621 411 A CB -1.072 17.784 19.000 -0.241 0.000 0.835 411 A HN 0.471 nan 8.150 nan 0.000 0.445 412 L N -0.614 120.453 121.223 -0.260 0.000 2.013 412 L HA -0.286 4.052 4.340 -0.004 0.000 0.212 412 L C 2.689 179.500 176.870 -0.097 0.000 1.073 412 L CA 2.150 56.827 54.840 -0.271 0.000 0.753 412 L CB -0.670 41.292 42.059 -0.162 0.000 0.890 412 L HN 0.506 nan 8.230 nan 0.000 0.432 413 K N 0.814 121.227 120.400 0.022 0.000 2.015 413 K HA -0.252 4.066 4.320 -0.004 0.000 0.216 413 K C 2.086 178.744 176.600 0.098 0.000 1.052 413 K CA 2.000 58.376 56.287 0.148 0.000 0.937 413 K CB -0.266 32.299 32.500 0.108 0.000 0.719 413 K HN 0.207 nan 8.250 nan 0.000 0.446 414 I N 1.242 121.786 120.570 -0.044 0.000 2.118 414 I HA -0.345 3.823 4.170 -0.004 0.000 0.241 414 I C 2.312 178.235 176.117 -0.324 0.000 1.070 414 I CA 1.321 62.486 61.300 -0.225 0.000 1.327 414 I CB -0.277 37.548 38.000 -0.292 0.000 1.034 414 I HN 0.245 nan 8.210 nan 0.000 0.405 415 L N -0.646 120.295 121.223 -0.471 0.000 2.349 415 L HA -0.214 4.124 4.340 -0.004 0.000 0.220 415 L C 2.169 178.626 176.870 -0.689 0.000 1.130 415 L CA 1.180 55.548 54.840 -0.786 0.000 0.791 415 L CB -0.364 40.913 42.059 -1.305 0.000 0.918 415 L HN 0.218 nan 8.230 nan 0.000 0.444 416 F N -0.927 118.877 119.950 -0.243 0.000 2.530 416 F HA 0.008 4.533 4.527 -0.004 0.000 0.292 416 F C 2.196 177.953 175.800 -0.072 0.000 1.109 416 F CA 0.375 58.349 58.000 -0.044 0.000 1.450 416 F CB -0.076 38.953 39.000 0.049 0.000 1.114 416 F HN -0.138 nan 8.300 nan 0.000 0.560 417 S N 0.259 115.985 115.700 0.043 0.000 2.768 417 S HA -0.017 4.451 4.470 -0.004 0.000 0.246 417 S C 1.497 176.008 174.600 -0.148 0.000 1.006 417 S CA -0.018 58.154 58.200 -0.046 0.000 1.075 417 S CB -0.353 62.771 63.200 -0.127 0.000 0.786 417 S HN 0.242 nan 8.310 nan 0.000 0.468 418 E N 2.989 123.119 120.200 -0.116 0.000 2.082 418 E HA -0.270 4.078 4.350 -0.004 0.000 0.215 418 E C 1.785 178.332 176.600 -0.088 0.000 1.048 418 E CA 1.881 58.207 56.400 -0.124 0.000 0.869 418 E CB -0.117 29.539 29.700 -0.074 0.000 0.773 418 E HN 0.455 nan 8.360 nan 0.000 0.466 419 K N -0.289 120.091 120.400 -0.033 0.000 1.965 419 K HA -0.048 4.269 4.320 -0.004 0.000 0.214 419 K C 2.299 178.891 176.600 -0.014 0.000 1.042 419 K CA 1.329 57.611 56.287 -0.008 0.000 0.950 419 K CB -0.658 31.858 32.500 0.027 0.000 0.733 419 K HN 0.222 nan 8.250 nan 0.000 0.441 420 L N 0.849 122.077 121.223 0.007 0.000 2.232 420 L HA -0.308 4.030 4.340 -0.004 0.000 0.219 420 L C 1.917 178.777 176.870 -0.018 0.000 1.086 420 L CA 1.520 56.378 54.840 0.029 0.000 0.789 420 L CB -0.225 41.877 42.059 0.073 0.000 0.890 420 L HN 0.389 nan 8.230 nan 0.000 0.441 421 I N -2.019 118.481 120.570 -0.117 0.000 3.035 421 I HA -0.049 4.119 4.170 -0.004 0.000 0.271 421 I C 2.428 178.497 176.117 -0.081 0.000 1.190 421 I CA 0.614 61.819 61.300 -0.159 0.000 1.472 421 I CB -0.297 37.509 38.000 -0.324 0.000 1.116 421 I HN 0.142 nan 8.210 nan 0.000 0.443 422 A N 1.256 124.040 122.820 -0.061 0.000 2.125 422 A HA -0.073 4.245 4.320 -0.004 0.000 0.219 422 A C 0.854 178.434 177.584 -0.007 0.000 1.156 422 A CA 1.108 53.126 52.037 -0.032 0.000 0.671 422 A CB -0.481 18.505 19.000 -0.024 0.000 0.794 422 A HN 0.445 nan 8.150 nan 0.000 0.459 423 N N -0.031 118.672 118.700 0.005 0.000 3.114 423 N HA 0.313 5.051 4.740 -0.004 0.000 0.289 423 N C -0.791 174.736 175.510 0.029 0.000 1.519 423 N CA -0.065 52.999 53.050 0.023 0.000 1.026 423 N CB 0.614 39.124 38.487 0.038 0.000 1.306 423 N HN 0.339 nan 8.380 nan 0.000 0.495 424 M N 1.553 121.162 119.600 0.015 0.000 2.144 424 M HA 0.356 4.833 4.480 -0.004 0.000 0.356 424 M C -2.413 173.894 176.300 0.011 0.000 1.217 424 M CA -1.831 53.477 55.300 0.015 0.000 1.087 424 M CB 0.926 33.524 32.600 -0.004 0.000 1.609 424 M HN -0.065 nan 8.290 nan 0.000 0.467 425 P HA 0.016 nan 4.420 nan 0.000 0.257 425 P C -0.596 176.691 177.300 -0.022 0.000 1.269 425 P CA 0.293 63.392 63.100 -0.001 0.000 1.122 425 P CB 0.104 31.794 31.700 -0.018 0.000 1.285 426 E N -0.013 120.183 120.200 -0.007 0.000 2.204 426 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 426 E C 1.317 177.912 176.600 -0.008 0.000 0.989 426 E CA 1.381 57.777 56.400 -0.007 0.000 0.824 426 E CB -0.227 29.478 29.700 0.007 0.000 0.756 426 E HN 0.301 nan 8.360 nan 0.000 0.477 427 S N -0.580 115.116 115.700 -0.006 0.000 2.527 427 S HA 0.223 4.691 4.470 -0.004 0.000 0.227 427 S C 1.050 175.639 174.600 -0.019 0.000 1.059 427 S CA 0.144 58.341 58.200 -0.006 0.000 0.919 427 S CB 0.458 63.662 63.200 0.006 0.000 0.805 427 S HN 0.349 nan 8.310 nan 0.000 0.500 428 G N 2.985 111.773 108.800 -0.020 0.000 2.572 428 G HA2 0.472 4.430 3.960 -0.004 0.000 0.261 428 G HA3 0.472 4.430 3.960 -0.004 0.000 0.261 428 G C -3.036 171.787 174.900 -0.128 0.000 1.197 428 G CA -1.123 43.956 45.100 -0.035 0.000 0.870 428 G HN 0.101 nan 8.290 nan 0.000 0.548 429 P HA 0.233 nan 4.420 nan 0.000 0.284 429 P C -0.281 176.605 177.300 -0.690 0.000 1.253 429 P CA -0.475 62.384 63.100 -0.403 0.000 0.800 429 P CB 1.578 33.043 31.700 -0.393 0.000 0.961 430 S N 2.224 117.681 115.700 -0.407 0.000 2.414 430 S HA 0.155 4.623 4.470 -0.004 0.000 0.290 430 S C 0.226 174.706 174.600 -0.200 0.000 1.160 430 S CA -0.126 57.955 58.200 -0.198 0.000 1.069 430 S CB -0.739 62.514 63.200 0.087 0.000 1.012 430 S HN 0.249 nan 8.310 nan 0.000 0.510 431 Y N 2.570 122.951 120.300 0.135 0.000 2.343 431 Y HA 0.164 4.712 4.550 -0.004 0.000 0.294 431 Y C 2.287 178.301 175.900 0.189 0.000 1.122 431 Y CA 0.012 58.195 58.100 0.139 0.000 1.173 431 Y CB -0.424 38.095 38.460 0.098 0.000 1.077 431 Y HN 0.487 nan 8.280 nan 0.000 0.542 432 E N 0.346 120.737 120.200 0.318 0.000 2.065 432 E HA -0.217 4.131 4.350 -0.004 0.000 0.201 432 E C -0.055 176.729 176.600 0.307 0.000 1.016 432 E CA 1.356 57.917 56.400 0.267 0.000 0.818 432 E CB -0.412 29.420 29.700 0.220 0.000 0.749 432 E HN 0.317 nan 8.360 nan 0.000 0.453 433 F N -0.607 119.446 119.950 0.171 0.000 2.576 433 F HA 0.467 4.992 4.527 -0.004 0.000 0.313 433 F C -0.498 175.463 175.800 0.268 0.000 1.078 433 F CA -0.890 57.200 58.000 0.150 0.000 0.921 433 F CB 1.882 40.924 39.000 0.070 0.000 1.232 433 F HN -0.120 nan 8.300 nan 0.000 0.459 434 H N 3.368 121.958 119.070 -0.800 0.000 3.017 434 H HA 0.775 5.328 4.556 -0.004 0.000 0.346 434 H C -1.974 172.933 175.328 -0.702 0.000 1.286 434 H CA -0.813 54.981 56.048 -0.424 0.000 1.120 434 H CB 1.832 31.597 29.762 0.004 0.000 1.860 434 H HN 0.676 nan 8.280 nan 0.000 0.542 435 L N 2.794 123.220 121.223 -1.327 0.000 2.482 435 L HA 0.334 4.672 4.340 -0.004 0.000 0.269 435 L C -0.156 176.367 176.870 -0.579 0.000 0.967 435 L CA -0.936 53.420 54.840 -0.807 0.000 0.851 435 L CB 2.133 43.776 42.059 -0.693 0.000 1.242 435 L HN 0.854 nan 8.230 nan 0.000 0.404 436 T N -1.731 112.714 114.554 -0.181 0.000 2.856 436 T HA 0.124 4.472 4.350 -0.004 0.000 0.306 436 T C 1.165 175.932 174.700 0.112 0.000 1.062 436 T CA -0.312 61.823 62.100 0.059 0.000 1.083 436 T CB 1.445 70.371 68.868 0.096 0.000 0.984 436 T HN 0.674 nan 8.240 nan 0.000 0.542 437 R N 0.551 121.153 120.500 0.171 0.000 2.112 437 R HA -0.251 4.087 4.340 -0.004 0.000 0.242 437 R C 2.633 179.015 176.300 0.136 0.000 1.137 437 R CA 2.310 58.500 56.100 0.150 0.000 0.944 437 R CB -0.569 29.781 30.300 0.082 0.000 0.857 437 R HN 0.923 nan 8.270 nan 0.000 0.435 438 Q N 0.596 120.461 119.800 0.109 0.000 2.062 438 Q HA -0.255 4.082 4.340 -0.004 0.000 0.209 438 Q C 1.687 177.834 176.000 0.246 0.000 0.996 438 Q CA 2.586 58.465 55.803 0.127 0.000 0.859 438 Q CB -0.078 28.665 28.738 0.008 0.000 0.920 438 Q HN 0.505 nan 8.270 nan 0.000 0.415 439 E N -0.045 120.248 120.200 0.155 0.000 2.077 439 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 439 E C 2.115 178.829 176.600 0.190 0.000 0.989 439 E CA 1.459 57.936 56.400 0.128 0.000 0.800 439 E CB -0.182 29.532 29.700 0.023 0.000 0.746 439 E HN 0.488 nan 8.360 nan 0.000 0.452 440 I N 0.683 121.405 120.570 0.254 0.000 2.179 440 I HA -0.263 3.904 4.170 -0.004 0.000 0.242 440 I C 2.382 178.857 176.117 0.596 0.000 1.088 440 I CA 0.770 62.340 61.300 0.450 0.000 1.357 440 I CB -0.354 37.985 38.000 0.564 0.000 1.051 440 I HN -0.005 nan 8.210 nan 0.000 0.409 441 V N 1.228 121.423 119.914 0.469 0.000 2.252 441 V HA -0.356 3.762 4.120 -0.004 0.000 0.249 441 V C 2.744 179.055 176.094 0.361 0.000 1.056 441 V CA 2.523 65.119 62.300 0.494 0.000 1.022 441 V CB -1.050 30.991 31.823 0.363 0.000 0.641 441 V HN 0.657 nan 8.190 nan 0.000 0.445 442 S N 0.119 115.947 115.700 0.212 0.000 2.383 442 S HA -0.242 4.225 4.470 -0.004 0.000 0.229 442 S C 1.949 176.600 174.600 0.084 0.000 1.030 442 S CA 1.929 60.148 58.200 0.031 0.000 1.002 442 S CB -0.673 62.553 63.200 0.042 0.000 0.829 442 S HN 0.398 nan 8.310 nan 0.000 0.467 443 L N 0.684 121.988 121.223 0.135 0.000 1.955 443 L HA 0.059 4.397 4.340 -0.004 0.000 0.213 443 L C 2.259 179.097 176.870 -0.053 0.000 1.072 443 L CA 1.977 56.809 54.840 -0.012 0.000 0.755 443 L CB -0.982 41.021 42.059 -0.094 0.000 0.888 443 L HN 0.338 nan 8.230 nan 0.000 0.432 444 F N -0.174 119.808 119.950 0.053 0.000 2.084 444 F HA -0.203 4.322 4.527 -0.004 0.000 0.296 444 F C 2.515 178.309 175.800 -0.010 0.000 1.111 444 F CA 1.535 59.515 58.000 -0.032 0.000 1.224 444 F CB -1.001 37.844 39.000 -0.258 0.000 0.991 444 F HN 0.183 nan 8.300 nan 0.000 0.471 445 N N 0.706 119.519 118.700 0.189 0.000 2.073 445 N HA -0.290 4.447 4.740 -0.004 0.000 0.199 445 N C 1.964 177.532 175.510 0.096 0.000 1.023 445 N CA 1.880 55.004 53.050 0.122 0.000 0.880 445 N CB -0.846 37.713 38.487 0.120 0.000 1.052 445 N HN 0.325 nan 8.380 nan 0.000 0.449 446 A N 0.709 123.579 122.820 0.083 0.000 1.865 446 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 446 A C 2.194 179.817 177.584 0.065 0.000 1.191 446 A CA 1.397 53.474 52.037 0.067 0.000 0.623 446 A CB -1.126 17.903 19.000 0.048 0.000 0.826 446 A HN 0.330 nan 8.150 nan 0.000 0.444 447 F N 1.282 121.173 119.950 -0.097 0.000 2.126 447 F HA -0.101 4.424 4.527 -0.004 0.000 0.299 447 F C 2.353 178.106 175.800 -0.079 0.000 1.096 447 F CA 1.530 59.451 58.000 -0.132 0.000 1.255 447 F CB -0.829 38.032 39.000 -0.232 0.000 0.997 447 F HN 0.205 nan 8.300 nan 0.000 0.479 448 G N 0.391 109.139 108.800 -0.086 0.000 2.475 448 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.220 448 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.220 448 G C 1.803 176.589 174.900 -0.190 0.000 1.125 448 G CA 0.792 45.779 45.100 -0.189 0.000 0.755 448 G HN 0.285 nan 8.290 nan 0.000 0.565 449 R N -0.186 120.239 120.500 -0.124 0.000 2.127 449 R HA 0.126 4.464 4.340 -0.004 0.000 0.217 449 R C 2.418 178.739 176.300 0.035 0.000 1.074 449 R CA 0.309 56.368 56.100 -0.068 0.000 0.991 449 R CB -0.444 29.693 30.300 -0.271 0.000 0.895 449 R HN 0.313 nan 8.270 nan 0.000 0.450 450 I N 0.886 121.412 120.570 -0.074 0.000 2.252 450 I HA -0.170 3.997 4.170 -0.004 0.000 0.245 450 I C 2.481 178.527 176.117 -0.117 0.000 1.102 450 I CA 1.180 62.446 61.300 -0.057 0.000 1.385 450 I CB -1.371 36.608 38.000 -0.033 0.000 1.064 450 I HN 0.087 nan 8.210 nan 0.000 0.414 451 S N 0.299 115.818 115.700 -0.301 0.000 2.383 451 S HA -0.190 4.277 4.470 -0.004 0.000 0.229 451 S C 2.086 176.631 174.600 -0.092 0.000 1.030 451 S CA 2.274 60.328 58.200 -0.244 0.000 1.002 451 S CB -0.213 62.714 63.200 -0.456 0.000 0.829 451 S HN 0.500 nan 8.310 nan 0.000 0.467 452 T N 1.017 115.518 114.554 -0.088 0.000 2.737 452 T HA -0.014 4.334 4.350 -0.004 0.000 0.265 452 T C 2.128 176.762 174.700 -0.110 0.000 1.038 452 T CA 1.409 63.525 62.100 0.025 0.000 1.144 452 T CB -0.554 68.310 68.868 -0.006 0.000 0.866 452 T HN 0.392 nan 8.240 nan 0.000 0.434 453 S N 0.878 116.479 115.700 -0.166 0.000 2.359 453 S HA -0.144 4.324 4.470 -0.004 0.000 0.222 453 S C 2.299 176.760 174.600 -0.232 0.000 1.038 453 S CA 1.214 59.274 58.200 -0.232 0.000 1.051 453 S CB -0.742 62.395 63.200 -0.104 0.000 0.944 453 S HN 0.250 nan 8.310 nan 0.000 0.433 454 V N 2.067 121.817 119.914 -0.273 0.000 2.250 454 V HA -0.302 3.816 4.120 -0.004 0.000 0.253 454 V C 2.456 178.423 176.094 -0.213 0.000 1.065 454 V CA 2.367 64.465 62.300 -0.337 0.000 1.039 454 V CB -0.675 30.869 31.823 -0.466 0.000 0.647 454 V HN 0.389 nan 8.190 nan 0.000 0.446 455 K N 0.198 120.501 120.400 -0.161 0.000 2.001 455 K HA -0.218 4.100 4.320 -0.004 0.000 0.214 455 K C 2.061 178.515 176.600 -0.243 0.000 1.050 455 K CA 1.860 58.005 56.287 -0.237 0.000 0.934 455 K CB -0.576 31.753 32.500 -0.285 0.000 0.718 455 K HN 0.394 nan 8.250 nan 0.000 0.443 456 E N 0.778 120.846 120.200 -0.220 0.000 2.065 456 E HA -0.224 4.124 4.350 -0.004 0.000 0.201 456 E C 2.089 178.583 176.600 -0.176 0.000 1.016 456 E CA 1.606 57.865 56.400 -0.235 0.000 0.818 456 E CB -0.551 29.000 29.700 -0.248 0.000 0.749 456 E HN 0.388 nan 8.360 nan 0.000 0.453 457 L N 0.571 121.734 121.223 -0.099 0.000 2.103 457 L HA -0.264 4.074 4.340 -0.004 0.000 0.215 457 L C 2.622 179.482 176.870 -0.017 0.000 1.080 457 L CA 1.829 56.663 54.840 -0.011 0.000 0.764 457 L CB -0.550 41.517 42.059 0.013 0.000 0.890 457 L HN 0.251 nan 8.230 nan 0.000 0.435 458 E N 0.325 120.474 120.200 -0.085 0.000 2.047 458 E HA -0.209 4.139 4.350 -0.004 0.000 0.191 458 E C 1.957 178.481 176.600 -0.127 0.000 0.987 458 E CA 1.071 57.423 56.400 -0.079 0.000 0.799 458 E CB 0.103 29.738 29.700 -0.108 0.000 0.752 458 E HN 0.468 nan 8.360 nan 0.000 0.449 459 N N 0.195 118.752 118.700 -0.238 0.000 2.094 459 N HA -0.190 4.548 4.740 -0.004 0.000 0.191 459 N C 1.672 176.984 175.510 -0.330 0.000 1.023 459 N CA 1.178 54.019 53.050 -0.347 0.000 0.857 459 N CB -0.528 37.662 38.487 -0.495 0.000 1.013 459 N HN 0.181 nan 8.380 nan 0.000 0.426 460 F N 1.758 121.554 119.950 -0.257 0.000 2.075 460 F HA -0.026 4.499 4.527 -0.004 0.000 0.297 460 F C 2.466 178.180 175.800 -0.143 0.000 1.113 460 F CA 0.913 58.724 58.000 -0.315 0.000 1.218 460 F CB -0.557 37.956 39.000 -0.811 0.000 0.984 460 F HN -0.044 nan 8.300 nan 0.000 0.472 461 R N 0.143 120.710 120.500 0.111 0.000 2.133 461 R HA -0.246 4.091 4.340 -0.004 0.000 0.245 461 R C 1.960 178.288 176.300 0.047 0.000 1.137 461 R CA 1.845 58.000 56.100 0.091 0.000 0.947 461 R CB -0.780 29.558 30.300 0.064 0.000 0.865 461 R HN 0.303 nan 8.270 nan 0.000 0.437 462 N N 0.592 119.286 118.700 -0.009 0.000 2.188 462 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 462 N C 1.910 177.399 175.510 -0.036 0.000 1.018 462 N CA 1.031 54.060 53.050 -0.035 0.000 0.858 462 N CB -0.138 38.303 38.487 -0.077 0.000 0.989 462 N HN 0.211 nan 8.380 nan 0.000 0.426 463 L N 0.391 121.587 121.223 -0.045 0.000 2.109 463 L HA -0.015 4.322 4.340 -0.004 0.000 0.207 463 L C 2.070 178.962 176.870 0.035 0.000 1.086 463 L CA 0.590 55.414 54.840 -0.025 0.000 0.760 463 L CB -0.320 41.713 42.059 -0.043 0.000 0.910 463 L HN 0.074 nan 8.230 nan 0.000 0.437 464 L N -0.793 120.478 121.223 0.079 0.000 2.362 464 L HA -0.101 4.236 4.340 -0.004 0.000 0.219 464 L C 1.414 178.318 176.870 0.056 0.000 1.134 464 L CA 0.111 55.006 54.840 0.091 0.000 0.807 464 L CB -0.360 41.782 42.059 0.138 0.000 0.927 464 L HN 0.319 nan 8.230 nan 0.000 0.447 465 Q N 0.000 119.823 119.800 0.038 0.000 2.315 465 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 465 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 465 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 465 Q HN 0.000 nan 8.270 nan 0.000 0.481