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 3h5c_1_A DATA FIRST_RESID 40 DATA SEQUENCE SEEEKAWLMA SRQQLAKETS NFGFSLLRKI SMRHDGNMVF SPFGMSLAMT DATA SEQUENCE GLMLGATGPT ETQIKRGLHL QALKPTKPGL LPSLFKGLRE TLSRNLELGL DATA SEQUENCE TQGSFAFIHK DFDVKETFFN LSKRYFDTEC VPMNFRNASQ AKRLMNHYIN DATA SEQUENCE KETRGKIPKL FDEINPETKL ILVDYILFKG KWLTPFDPVF TEVDTFHLDK DATA SEQUENCE YKTIKVPMMY GAGKFASTFD KNFRCHVLKL PYQGNATMLV VLMEKMGDHL DATA SEQUENCE ALEDYLTTDL VETWLRNMKT RNMEVFFPKF KLDQKYEMHE LLRQMGIRRI DATA SEQUENCE FSPFADLSEL SATGRNLQVS RVLQRTVIEV DERGTEAVAG ILSEITAYSM DATA SEQUENCE PPVIKVDRPF HFMIYEETSG MLLFLGRVVN PTLL 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.616 174.600 0.026 0.000 1.055 40 S CA 0.000 58.210 58.200 0.016 0.000 1.107 40 S CB 0.000 63.203 63.200 0.005 0.000 0.593 41 E N 0.320 120.534 120.200 0.024 0.000 2.331 41 E HA 0.123 4.474 4.350 0.001 0.000 0.199 41 E C 1.785 178.408 176.600 0.040 0.000 1.008 41 E CA 2.615 59.034 56.400 0.031 0.000 0.843 41 E CB -1.415 28.299 29.700 0.024 0.000 0.761 41 E HN 1.451 nan 8.360 nan 0.000 0.507 42 E N 0.032 120.250 120.200 0.030 0.000 2.031 42 E HA -0.119 4.231 4.350 0.001 0.000 0.193 42 E C 2.332 178.971 176.600 0.065 0.000 0.994 42 E CA 2.524 58.944 56.400 0.033 0.000 0.800 42 E CB -1.373 28.328 29.700 0.002 0.000 0.752 42 E HN 0.901 nan 8.360 nan 0.000 0.447 43 E N 0.508 120.742 120.200 0.057 0.000 2.033 43 E HA -0.217 4.134 4.350 0.001 0.000 0.199 43 E C 2.541 179.250 176.600 0.181 0.000 1.011 43 E CA 3.232 59.696 56.400 0.106 0.000 0.815 43 E CB -1.503 28.240 29.700 0.072 0.000 0.755 43 E HN 0.857 nan 8.360 nan 0.000 0.451 44 K N 0.304 120.774 120.400 0.116 0.000 2.074 44 K HA 0.212 4.533 4.320 0.001 0.000 0.209 44 K C 2.711 179.371 176.600 0.100 0.000 1.048 44 K CA 2.147 58.492 56.287 0.097 0.000 0.926 44 K CB -1.280 31.258 32.500 0.062 0.000 0.713 44 K HN 0.993 nan 8.250 nan 0.000 0.444 45 A N -0.684 122.200 122.820 0.107 0.000 1.978 45 A HA -0.084 4.236 4.320 0.001 0.000 0.220 45 A C 2.178 179.846 177.584 0.140 0.000 1.170 45 A CA 1.772 53.868 52.037 0.100 0.000 0.636 45 A CB -0.665 18.390 19.000 0.092 0.000 0.810 45 A HN 0.887 nan 8.150 nan 0.000 0.448 46 W N 0.310 121.604 121.300 -0.010 0.000 2.480 46 W HA 0.042 4.702 4.660 0.001 0.000 0.299 46 W C 1.626 178.136 176.519 -0.016 0.000 1.187 46 W CA 1.255 58.592 57.345 -0.014 0.000 1.347 46 W CB -0.347 29.102 29.460 -0.019 0.000 1.121 46 W HN 0.188 nan 8.180 nan 0.000 0.533 47 L N 0.945 122.183 121.223 0.025 0.000 2.263 47 L HA -0.307 4.034 4.340 0.001 0.000 0.216 47 L C 2.155 178.881 176.870 -0.240 0.000 1.111 47 L CA 0.911 55.640 54.840 -0.186 0.000 0.773 47 L CB -0.797 41.267 42.059 0.008 0.000 0.906 47 L HN 0.127 nan 8.230 nan 0.000 0.439 48 M N -0.849 118.654 119.600 -0.161 0.000 2.248 48 M HA -0.007 4.474 4.480 0.001 0.000 0.265 48 M C 2.518 178.713 176.300 -0.175 0.000 1.079 48 M CA 1.602 56.826 55.300 -0.127 0.000 1.150 48 M CB -1.333 31.230 32.600 -0.061 0.000 1.366 48 M HN 0.213 nan 8.290 nan 0.000 0.433 49 A N -0.420 122.263 122.820 -0.229 0.000 2.067 49 A HA 0.012 4.333 4.320 0.001 0.000 0.217 49 A C 2.334 179.724 177.584 -0.323 0.000 1.156 49 A CA 1.378 53.280 52.037 -0.225 0.000 0.683 49 A CB -0.532 18.361 19.000 -0.179 0.000 0.808 49 A HN 0.461 nan 8.150 nan 0.000 0.455 50 S N -0.743 114.630 115.700 -0.545 0.000 2.528 50 S HA 0.035 4.505 4.470 0.001 0.000 0.219 50 S C 1.822 176.209 174.600 -0.355 0.000 0.985 50 S CA 0.069 57.908 58.200 -0.603 0.000 0.914 50 S CB -0.124 62.331 63.200 -1.243 0.000 0.776 50 S HN 0.574 nan 8.310 nan 0.000 0.526 51 R N 1.554 121.896 120.500 -0.263 0.000 2.097 51 R HA -0.195 4.146 4.340 0.001 0.000 0.236 51 R C 2.549 178.780 176.300 -0.115 0.000 1.135 51 R CA 1.831 57.838 56.100 -0.155 0.000 0.934 51 R CB -0.406 29.828 30.300 -0.111 0.000 0.846 51 R HN 0.461 nan 8.270 nan 0.000 0.431 52 Q N 0.490 120.226 119.800 -0.108 0.000 2.050 52 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 52 Q C 2.206 178.165 176.000 -0.069 0.000 0.980 52 Q CA 1.627 57.386 55.803 -0.073 0.000 0.840 52 Q CB 0.012 28.713 28.738 -0.062 0.000 0.898 52 Q HN 0.121 nan 8.270 nan 0.000 0.424 53 Q N 0.470 120.216 119.800 -0.089 0.000 2.152 53 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 53 Q C 1.910 177.881 176.000 -0.048 0.000 0.985 53 Q CA 1.571 57.336 55.803 -0.065 0.000 0.863 53 Q CB -0.418 28.274 28.738 -0.076 0.000 0.904 53 Q HN 0.487 nan 8.270 nan 0.000 0.422 54 L N -0.449 120.732 121.223 -0.070 0.000 2.093 54 L HA 0.018 4.358 4.340 0.001 0.000 0.208 54 L C 1.941 178.801 176.870 -0.016 0.000 1.085 54 L CA 1.957 56.770 54.840 -0.044 0.000 0.755 54 L CB -0.698 41.323 42.059 -0.063 0.000 0.904 54 L HN 0.193 nan 8.230 nan 0.000 0.435 55 A N -0.490 122.317 122.820 -0.023 0.000 1.897 55 A HA -0.165 4.155 4.320 0.001 0.000 0.215 55 A C 2.307 179.880 177.584 -0.018 0.000 1.181 55 A CA 1.620 53.650 52.037 -0.012 0.000 0.620 55 A CB -0.447 18.540 19.000 -0.022 0.000 0.821 55 A HN 0.463 nan 8.150 nan 0.000 0.443 56 K N -0.342 120.046 120.400 -0.019 0.000 2.103 56 K HA -0.136 4.184 4.320 0.001 0.000 0.207 56 K C 1.822 178.426 176.600 0.008 0.000 1.048 56 K CA 1.408 57.688 56.287 -0.010 0.000 0.930 56 K CB -0.061 32.435 32.500 -0.006 0.000 0.716 56 K HN 0.418 nan 8.250 nan 0.000 0.444 57 E N -0.204 120.008 120.200 0.020 0.000 2.122 57 E HA -0.086 4.265 4.350 0.001 0.000 0.190 57 E C 2.017 178.649 176.600 0.053 0.000 0.977 57 E CA 1.455 57.891 56.400 0.060 0.000 0.820 57 E CB -0.080 29.661 29.700 0.068 0.000 0.770 57 E HN 0.418 nan 8.360 nan 0.000 0.462 58 T N -1.963 112.608 114.554 0.028 0.000 3.148 58 T HA 0.117 4.468 4.350 0.001 0.000 0.253 58 T C 1.857 176.560 174.700 0.004 0.000 1.134 58 T CA 0.554 62.691 62.100 0.063 0.000 1.051 58 T CB 0.142 69.038 68.868 0.047 0.000 0.959 58 T HN -0.150 nan 8.240 nan 0.000 0.525 59 S N 1.886 117.520 115.700 -0.109 0.000 2.406 59 S HA 0.042 4.513 4.470 0.001 0.000 0.224 59 S C 1.985 176.295 174.600 -0.483 0.000 1.030 59 S CA 0.340 58.328 58.200 -0.353 0.000 0.958 59 S CB -0.263 62.785 63.200 -0.254 0.000 0.811 59 S HN 0.507 nan 8.310 nan 0.000 0.489 60 N N 1.320 119.929 118.700 -0.152 0.000 2.270 60 N HA 0.022 4.762 4.740 0.001 0.000 0.181 60 N C 1.346 176.638 175.510 -0.363 0.000 1.016 60 N CA 0.645 53.654 53.050 -0.068 0.000 0.870 60 N CB -0.433 38.096 38.487 0.071 0.000 0.979 60 N HN 0.425 nan 8.380 nan 0.000 0.431 61 F N 1.389 120.998 119.950 -0.568 0.000 2.146 61 F HA 0.028 4.556 4.527 0.001 0.000 0.298 61 F C 2.124 177.748 175.800 -0.293 0.000 1.096 61 F CA 1.509 59.147 58.000 -0.603 0.000 1.275 61 F CB -0.651 38.176 39.000 -0.288 0.000 1.008 61 F HN -0.016 nan 8.300 nan 0.000 0.480 62 G N -0.379 108.178 108.800 -0.404 0.000 2.422 62 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 62 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 62 G C 1.430 176.160 174.900 -0.283 0.000 1.146 62 G CA 0.824 45.684 45.100 -0.400 0.000 0.769 62 G HN 0.382 nan 8.290 nan 0.000 0.547 63 F N 1.530 121.390 119.950 -0.150 0.000 2.367 63 F HA 0.108 4.636 4.527 0.001 0.000 0.298 63 F C 2.899 178.610 175.800 -0.148 0.000 1.094 63 F CA 0.683 58.615 58.000 -0.114 0.000 1.409 63 F CB -0.472 38.462 39.000 -0.110 0.000 1.064 63 F HN 0.063 nan 8.300 nan 0.000 0.528 64 S N 0.324 115.975 115.700 -0.082 0.000 2.368 64 S HA -0.113 4.358 4.470 0.001 0.000 0.224 64 S C 2.245 176.724 174.600 -0.201 0.000 1.029 64 S CA 0.701 58.830 58.200 -0.120 0.000 0.988 64 S CB -0.478 62.649 63.200 -0.121 0.000 0.838 64 S HN 0.299 nan 8.310 nan 0.000 0.462 65 L N 1.173 122.173 121.223 -0.373 0.000 1.994 65 L HA -0.080 4.260 4.340 0.001 0.000 0.208 65 L C 2.374 179.032 176.870 -0.353 0.000 1.071 65 L CA 1.276 55.840 54.840 -0.461 0.000 0.745 65 L CB -0.375 41.280 42.059 -0.673 0.000 0.892 65 L HN 0.340 nan 8.230 nan 0.000 0.431 66 L N -0.296 120.887 121.223 -0.068 0.000 2.043 66 L HA -0.318 4.023 4.340 0.001 0.000 0.212 66 L C 2.783 179.629 176.870 -0.040 0.000 1.075 66 L CA 1.592 56.474 54.840 0.070 0.000 0.752 66 L CB -0.236 42.004 42.059 0.301 0.000 0.891 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 R N -0.541 119.931 120.500 -0.046 0.000 2.075 67 R HA -0.176 4.165 4.340 0.001 0.000 0.232 67 R C 2.327 178.571 176.300 -0.095 0.000 1.126 67 R CA 1.360 57.424 56.100 -0.061 0.000 0.963 67 R CB -0.211 30.057 30.300 -0.053 0.000 0.858 67 R HN 0.162 nan 8.270 nan 0.000 0.435 68 K N 1.052 121.377 120.400 -0.126 0.000 2.057 68 K HA -0.046 4.275 4.320 0.001 0.000 0.207 68 K C 1.809 178.327 176.600 -0.138 0.000 1.049 68 K CA 1.241 57.453 56.287 -0.125 0.000 0.931 68 K CB -0.198 32.217 32.500 -0.142 0.000 0.714 68 K HN 0.102 nan 8.250 nan 0.000 0.440 69 I N -0.146 120.304 120.570 -0.200 0.000 2.179 69 I HA -0.268 3.903 4.170 0.001 0.000 0.242 69 I C 1.819 177.808 176.117 -0.213 0.000 1.088 69 I CA 1.171 62.359 61.300 -0.186 0.000 1.357 69 I CB -0.290 37.534 38.000 -0.293 0.000 1.051 69 I HN 0.030 nan 8.210 nan 0.000 0.409 70 S N 0.278 115.864 115.700 -0.190 0.000 2.493 70 S HA -0.166 4.304 4.470 0.001 0.000 0.243 70 S C 1.790 176.306 174.600 -0.140 0.000 0.991 70 S CA 1.138 59.227 58.200 -0.186 0.000 0.957 70 S CB -0.196 62.956 63.200 -0.079 0.000 0.756 70 S HN 0.277 nan 8.310 nan 0.000 0.521 71 M N 0.838 120.375 119.600 -0.105 0.000 2.419 71 M HA 0.161 4.641 4.480 0.001 0.000 0.264 71 M C 1.694 177.972 176.300 -0.038 0.000 1.082 71 M CA 1.126 56.389 55.300 -0.062 0.000 1.119 71 M CB -0.144 32.425 32.600 -0.051 0.000 1.398 71 M HN 0.030 nan 8.290 nan 0.000 0.453 72 R N -1.158 119.319 120.500 -0.038 0.000 2.254 72 R HA 0.123 4.463 4.340 0.001 0.000 0.195 72 R C -0.415 175.976 176.300 0.152 0.000 0.957 72 R CA 0.495 56.628 56.100 0.056 0.000 1.024 72 R CB 0.085 30.457 30.300 0.120 0.000 0.952 72 R HN 0.572 nan 8.270 nan 0.000 0.484 73 H N -4.552 114.538 119.070 0.032 0.000 2.951 73 H HA 0.189 4.746 4.556 0.001 0.000 0.292 73 H C -1.214 174.144 175.328 0.051 0.000 1.412 73 H CA -0.892 55.179 56.048 0.038 0.000 1.206 73 H CB 0.353 30.140 29.762 0.042 0.000 1.862 73 H HN -0.270 nan 8.280 nan 0.000 0.502 74 D N 0.696 121.206 120.400 0.183 0.000 2.431 74 D HA 0.208 4.849 4.640 0.001 0.000 0.213 74 D C 1.254 177.686 176.300 0.221 0.000 1.130 74 D CA 0.661 54.737 54.000 0.127 0.000 0.834 74 D CB 0.620 41.481 40.800 0.102 0.000 0.985 74 D HN 0.706 nan 8.370 nan 0.000 0.504 75 G N 0.257 109.308 108.800 0.417 0.000 2.489 75 G HA2 0.045 4.005 3.960 0.001 0.000 0.271 75 G HA3 0.045 4.005 3.960 0.001 0.000 0.271 75 G C 0.485 175.521 174.900 0.228 0.000 1.427 75 G CA -0.429 44.826 45.100 0.259 0.000 1.057 75 G HN -0.016 nan 8.290 nan 0.000 0.532 76 N N -0.090 118.689 118.700 0.131 0.000 2.441 76 N HA 0.247 4.987 4.740 0.001 0.000 0.251 76 N C -0.161 175.498 175.510 0.248 0.000 1.242 76 N CA 0.406 53.520 53.050 0.106 0.000 0.898 76 N CB 1.057 39.576 38.487 0.054 0.000 1.100 76 N HN 0.452 nan 8.380 nan 0.000 0.443 77 M N 1.413 121.155 119.600 0.236 0.000 2.433 77 M HA 0.491 4.972 4.480 0.001 0.000 0.290 77 M C -1.927 174.570 176.300 0.328 0.000 1.173 77 M CA -0.721 54.793 55.300 0.357 0.000 0.905 77 M CB 1.832 34.613 32.600 0.301 0.000 1.692 77 M HN 0.228 nan 8.290 nan 0.000 0.462 78 V N 6.321 126.513 119.914 0.462 0.000 2.882 78 V HA 0.809 4.929 4.120 0.001 0.000 0.295 78 V C -2.067 174.355 176.094 0.547 0.000 1.273 78 V CA -0.305 62.255 62.300 0.433 0.000 0.949 78 V CB 2.236 34.365 31.823 0.510 0.000 1.071 78 V HN 0.924 nan 8.190 nan 0.000 0.432 79 F N 2.834 122.892 119.950 0.180 0.000 2.779 79 F HA 0.811 5.339 4.527 0.001 0.000 0.316 79 F C -0.830 174.992 175.800 0.037 0.000 1.164 79 F CA -0.879 57.182 58.000 0.101 0.000 0.924 79 F CB 1.607 40.543 39.000 -0.106 0.000 1.348 79 F HN 0.396 nan 8.300 nan 0.000 0.467 80 S N 1.869 117.576 115.700 0.011 0.000 2.520 80 S HA 0.503 4.973 4.470 0.001 0.000 0.324 80 S C -2.114 172.474 174.600 -0.020 0.000 1.069 80 S CA -1.589 56.488 58.200 -0.204 0.000 1.121 80 S CB 0.872 63.923 63.200 -0.249 0.000 0.971 80 S HN 0.486 nan 8.310 nan 0.000 0.463 81 P HA -0.108 nan 4.420 nan 0.000 0.215 81 P C 1.140 178.531 177.300 0.152 0.000 1.153 81 P CA 0.857 64.007 63.100 0.084 0.000 0.853 81 P CB 0.002 31.644 31.700 -0.097 0.000 0.788 82 F N 0.703 120.611 119.950 -0.070 0.000 2.060 82 F HA -0.013 4.514 4.527 0.001 0.000 0.295 82 F C 2.281 178.050 175.800 -0.051 0.000 1.120 82 F CA 2.106 60.068 58.000 -0.065 0.000 1.205 82 F CB -1.246 37.686 39.000 -0.112 0.000 0.986 82 F HN -0.140 nan 8.300 nan 0.000 0.470 83 G N 0.231 108.857 108.800 -0.289 0.000 2.462 83 G HA2 -0.305 3.656 3.960 0.001 0.000 0.220 83 G HA3 -0.305 3.656 3.960 0.001 0.000 0.220 83 G C 1.486 176.237 174.900 -0.249 0.000 1.121 83 G CA 1.111 45.978 45.100 -0.388 0.000 0.758 83 G HN 0.429 nan 8.290 nan 0.000 0.559 84 M N 0.852 120.407 119.600 -0.074 0.000 2.193 84 M HA 0.163 4.644 4.480 0.001 0.000 0.265 84 M C 2.645 178.923 176.300 -0.035 0.000 1.071 84 M CA 1.344 56.677 55.300 0.055 0.000 1.140 84 M CB -0.310 32.457 32.600 0.279 0.000 1.369 84 M HN 0.099 nan 8.290 nan 0.000 0.423 85 S N 0.603 116.227 115.700 -0.125 0.000 2.355 85 S HA -0.106 4.365 4.470 0.001 0.000 0.222 85 S C 1.864 176.340 174.600 -0.206 0.000 1.031 85 S CA 1.453 59.496 58.200 -0.263 0.000 0.993 85 S CB -0.755 62.286 63.200 -0.267 0.000 0.859 85 S HN 0.626 nan 8.310 nan 0.000 0.453 86 L N 1.535 122.567 121.223 -0.319 0.000 1.997 86 L HA -0.263 4.077 4.340 0.001 0.000 0.216 86 L C 2.438 179.221 176.870 -0.144 0.000 1.074 86 L CA 1.942 56.627 54.840 -0.258 0.000 0.763 86 L CB -0.649 41.026 42.059 -0.640 0.000 0.890 86 L HN 0.333 nan 8.230 nan 0.000 0.434 87 A N -0.505 122.197 122.820 -0.197 0.000 1.877 87 A HA -0.241 4.080 4.320 0.001 0.000 0.216 87 A C 2.222 179.789 177.584 -0.028 0.000 1.186 87 A CA 2.118 54.083 52.037 -0.121 0.000 0.620 87 A CB -0.564 18.392 19.000 -0.073 0.000 0.822 87 A HN 0.539 nan 8.150 nan 0.000 0.443 88 M N -0.180 119.407 119.600 -0.023 0.000 2.213 88 M HA -0.092 4.389 4.480 0.001 0.000 0.263 88 M C 2.111 178.405 176.300 -0.011 0.000 1.062 88 M CA 1.893 57.188 55.300 -0.010 0.000 1.105 88 M CB -1.905 30.672 32.600 -0.039 0.000 1.385 88 M HN 0.466 nan 8.290 nan 0.000 0.417 89 T N 0.277 114.835 114.554 0.008 0.000 2.788 89 T HA -0.064 4.286 4.350 0.001 0.000 0.268 89 T C 1.890 176.660 174.700 0.117 0.000 1.044 89 T CA 1.499 63.616 62.100 0.029 0.000 1.139 89 T CB -0.695 68.193 68.868 0.033 0.000 0.867 89 T HN 0.589 nan 8.240 nan 0.000 0.454 90 G N 1.692 110.672 108.800 0.300 0.000 2.440 90 G HA2 -0.170 3.790 3.960 0.001 0.000 0.218 90 G HA3 -0.170 3.790 3.960 0.001 0.000 0.218 90 G C 1.462 176.440 174.900 0.131 0.000 1.154 90 G CA 0.614 45.923 45.100 0.349 0.000 0.767 90 G HN 0.456 nan 8.290 nan 0.000 0.552 91 L N -0.276 120.983 121.223 0.059 0.000 2.093 91 L HA 0.032 4.373 4.340 0.001 0.000 0.208 91 L C 2.858 179.719 176.870 -0.015 0.000 1.085 91 L CA 1.047 55.892 54.840 0.008 0.000 0.755 91 L CB -0.336 41.706 42.059 -0.028 0.000 0.904 91 L HN 0.249 nan 8.230 nan 0.000 0.435 92 M N -0.193 119.394 119.600 -0.022 0.000 2.446 92 M HA -0.210 4.270 4.480 0.001 0.000 0.263 92 M C 2.095 178.374 176.300 -0.035 0.000 1.066 92 M CA 1.362 56.636 55.300 -0.043 0.000 1.087 92 M CB 0.112 32.679 32.600 -0.056 0.000 1.406 92 M HN 0.328 nan 8.290 nan 0.000 0.459 93 L N -0.535 120.680 121.223 -0.013 0.000 2.007 93 L HA -0.002 4.338 4.340 0.001 0.000 0.205 93 L C 2.173 179.045 176.870 0.004 0.000 1.073 93 L CA 1.733 56.570 54.840 -0.005 0.000 0.744 93 L CB -0.819 41.260 42.059 0.034 0.000 0.898 93 L HN 0.345 nan 8.230 nan 0.000 0.435 94 G N -0.471 108.336 108.800 0.013 0.000 2.598 94 G HA2 0.080 4.041 3.960 0.001 0.000 0.215 94 G HA3 0.080 4.041 3.960 0.001 0.000 0.215 94 G C 0.626 175.520 174.900 -0.010 0.000 1.131 94 G CA 0.432 45.537 45.100 0.008 0.000 0.785 94 G HN 0.546 nan 8.290 nan 0.000 0.539 95 A N -0.462 122.345 122.820 -0.023 0.000 2.272 95 A HA 0.738 5.058 4.320 0.001 0.000 0.275 95 A C 0.112 177.680 177.584 -0.027 0.000 1.096 95 A CA 0.052 52.069 52.037 -0.034 0.000 0.822 95 A CB 0.735 19.702 19.000 -0.054 0.000 1.088 95 A HN 0.225 nan 8.150 nan 0.000 0.495 96 T N -0.728 113.811 114.554 -0.025 0.000 2.982 96 T HA 0.627 4.978 4.350 0.001 0.000 0.321 96 T C 0.383 175.072 174.700 -0.017 0.000 1.229 96 T CA 0.202 62.291 62.100 -0.020 0.000 1.044 96 T CB 1.128 69.988 68.868 -0.013 0.000 1.184 96 T HN 2.439 nan 8.240 nan 0.000 0.477 97 G N 3.216 112.005 108.800 -0.017 0.000 2.574 97 G HA2 -0.195 3.766 3.960 0.001 0.000 0.282 97 G HA3 -0.195 3.766 3.960 0.001 0.000 0.282 97 G C -1.758 173.134 174.900 -0.013 0.000 1.257 97 G CA 0.159 45.251 45.100 -0.013 0.000 0.956 97 G HN 0.676 nan 8.290 nan 0.000 0.560 98 P HA -0.219 nan 4.420 nan 0.000 0.226 98 P C 2.080 179.375 177.300 -0.008 0.000 1.154 98 P CA 3.202 66.303 63.100 0.001 0.000 0.901 98 P CB -0.401 31.309 31.700 0.017 0.000 0.788 99 T N -0.815 113.729 114.554 -0.016 0.000 2.588 99 T HA -0.208 4.143 4.350 0.001 0.000 0.261 99 T C 1.695 176.365 174.700 -0.050 0.000 1.069 99 T CA 1.693 63.769 62.100 -0.041 0.000 1.172 99 T CB -0.933 67.904 68.868 -0.052 0.000 0.863 99 T HN 0.365 nan 8.240 nan 0.000 0.408 100 E N 0.261 120.433 120.200 -0.045 0.000 2.070 100 E HA -0.251 4.099 4.350 0.001 0.000 0.197 100 E C 2.343 178.919 176.600 -0.041 0.000 1.004 100 E CA 1.790 58.162 56.400 -0.047 0.000 0.805 100 E CB -0.343 29.333 29.700 -0.040 0.000 0.744 100 E HN 0.416 nan 8.360 nan 0.000 0.451 101 T N -0.190 114.345 114.554 -0.031 0.000 2.684 101 T HA -0.273 4.078 4.350 0.001 0.000 0.267 101 T C 1.958 176.644 174.700 -0.023 0.000 1.036 101 T CA 1.995 64.079 62.100 -0.026 0.000 1.148 101 T CB -0.284 68.573 68.868 -0.019 0.000 0.863 101 T HN 0.362 nan 8.240 nan 0.000 0.436 102 Q N -0.372 119.416 119.800 -0.020 0.000 2.170 102 Q HA -0.060 4.281 4.340 0.001 0.000 0.203 102 Q C 2.323 178.317 176.000 -0.011 0.000 0.976 102 Q CA 1.436 57.232 55.803 -0.011 0.000 0.858 102 Q CB -0.222 28.513 28.738 -0.006 0.000 0.907 102 Q HN 0.649 nan 8.270 nan 0.000 0.433 103 I N 0.438 120.989 120.570 -0.031 0.000 2.202 103 I HA -0.276 3.895 4.170 0.001 0.000 0.242 103 I C 2.580 178.674 176.117 -0.039 0.000 1.091 103 I CA 1.155 62.433 61.300 -0.037 0.000 1.368 103 I CB -0.362 37.598 38.000 -0.066 0.000 1.058 103 I HN 0.204 nan 8.210 nan 0.000 0.410 104 K N 1.155 121.529 120.400 -0.042 0.000 2.074 104 K HA -0.205 4.116 4.320 0.001 0.000 0.209 104 K C 2.312 178.898 176.600 -0.024 0.000 1.048 104 K CA 1.560 57.823 56.287 -0.041 0.000 0.926 104 K CB 0.000 32.479 32.500 -0.035 0.000 0.713 104 K HN 0.288 nan 8.250 nan 0.000 0.444 105 R N -0.935 119.554 120.500 -0.018 0.000 2.075 105 R HA -0.057 4.283 4.340 0.001 0.000 0.232 105 R C 2.444 178.741 176.300 -0.005 0.000 1.126 105 R CA 1.218 57.305 56.100 -0.022 0.000 0.963 105 R CB -0.446 29.840 30.300 -0.024 0.000 0.858 105 R HN 0.271 nan 8.270 nan 0.000 0.435 106 G N 1.198 110.019 108.800 0.036 0.000 2.471 106 G HA2 -0.145 3.815 3.960 0.001 0.000 0.219 106 G HA3 -0.145 3.815 3.960 0.001 0.000 0.219 106 G C 1.243 176.293 174.900 0.249 0.000 1.125 106 G CA 0.248 45.425 45.100 0.128 0.000 0.775 106 G HN 0.145 nan 8.290 nan 0.000 0.548 107 L N -0.268 120.996 121.223 0.068 0.000 2.653 107 L HA 0.260 4.601 4.340 0.001 0.000 0.232 107 L C 0.511 177.476 176.870 0.159 0.000 1.169 107 L CA -0.443 54.325 54.840 -0.120 0.000 0.951 107 L CB -0.336 41.507 42.059 -0.360 0.000 1.181 107 L HN 0.240 nan 8.230 nan 0.000 0.460 108 H N 0.116 119.208 119.070 0.037 0.000 2.791 108 H HA -0.151 4.405 4.556 0.001 0.000 0.302 108 H C 0.165 175.502 175.328 0.015 0.000 1.198 108 H CA 1.090 57.171 56.048 0.056 0.000 1.145 108 H CB -1.363 28.469 29.762 0.116 0.000 1.385 108 H HN 0.433 nan 8.280 nan 0.000 0.409 109 L N -1.768 119.494 121.223 0.065 0.000 2.685 109 L HA 0.273 4.614 4.340 0.001 0.000 0.297 109 L C 1.122 178.001 176.870 0.015 0.000 1.367 109 L CA -0.533 54.327 54.840 0.035 0.000 0.703 109 L CB 0.710 42.779 42.059 0.016 0.000 1.039 109 L HN 0.137 nan 8.230 nan 0.000 0.529 110 Q N 0.215 120.019 119.800 0.007 0.000 2.425 110 Q HA 0.168 4.508 4.340 0.001 0.000 0.204 110 Q C 1.264 177.273 176.000 0.015 0.000 0.933 110 Q CA 0.951 56.755 55.803 0.002 0.000 0.939 110 Q CB 0.614 29.345 28.738 -0.012 0.000 1.044 110 Q HN 0.666 nan 8.270 nan 0.000 0.513 111 A N 0.878 123.713 122.820 0.026 0.000 2.067 111 A HA 0.134 4.454 4.320 0.001 0.000 0.217 111 A C 0.748 178.374 177.584 0.069 0.000 1.156 111 A CA 0.079 52.139 52.037 0.037 0.000 0.683 111 A CB -0.073 18.947 19.000 0.034 0.000 0.808 111 A HN 0.276 nan 8.150 nan 0.000 0.455 112 L N 1.247 122.523 121.223 0.088 0.000 2.361 112 L HA 0.200 4.540 4.340 0.001 0.000 0.278 112 L C 0.080 177.043 176.870 0.154 0.000 1.113 112 L CA 0.502 55.449 54.840 0.178 0.000 0.849 112 L CB 0.701 42.873 42.059 0.189 0.000 1.155 112 L HN 0.008 nan 8.230 nan 0.000 0.452 113 K N 4.614 125.111 120.400 0.162 0.000 2.602 113 K HA 0.456 4.777 4.320 0.001 0.000 0.201 113 K C -2.238 174.260 176.600 -0.169 0.000 1.070 113 K CA -1.245 55.046 56.287 0.007 0.000 1.026 113 K CB 0.729 33.228 32.500 -0.001 0.000 1.534 113 K HN 0.376 nan 8.250 nan 0.000 0.560 114 P HA 0.394 nan 4.420 nan 0.000 0.317 114 P C -0.709 176.363 177.300 -0.380 0.000 1.301 114 P CA -0.569 62.158 63.100 -0.622 0.000 0.799 114 P CB 0.679 32.050 31.700 -0.549 0.000 1.344 115 T N 0.701 115.019 114.554 -0.394 0.000 2.811 115 T HA 0.279 4.630 4.350 0.001 0.000 0.309 115 T C 0.194 174.799 174.700 -0.159 0.000 1.005 115 T CA -0.294 61.667 62.100 -0.232 0.000 0.955 115 T CB 0.435 69.176 68.868 -0.212 0.000 0.970 115 T HN 0.473 nan 8.240 nan 0.000 0.496 116 K N 3.467 123.794 120.400 -0.122 0.000 1.751 116 K HA -0.185 4.136 4.320 0.001 0.000 0.134 116 K C -1.602 174.934 176.600 -0.106 0.000 1.167 116 K CA 1.828 58.061 56.287 -0.090 0.000 0.330 116 K CB -2.137 30.327 32.500 -0.061 0.000 0.663 116 K HN 0.473 nan 8.250 nan 0.000 0.817 117 P HA 0.077 nan 4.420 nan 0.000 0.236 117 P C 1.373 178.484 177.300 -0.316 0.000 1.177 117 P CA 1.674 64.657 63.100 -0.196 0.000 0.773 117 P CB -0.324 31.322 31.700 -0.089 0.000 0.878 118 G N 1.267 109.959 108.800 -0.181 0.000 2.517 118 G HA2 -0.284 3.677 3.960 0.001 0.000 0.222 118 G HA3 -0.284 3.677 3.960 0.001 0.000 0.222 118 G C 1.390 176.226 174.900 -0.106 0.000 1.109 118 G CA 0.600 45.631 45.100 -0.115 0.000 0.746 118 G HN 0.266 nan 8.290 nan 0.000 0.576 119 L N -0.259 120.893 121.223 -0.117 0.000 2.083 119 L HA 0.022 4.363 4.340 0.001 0.000 0.209 119 L C 2.481 179.185 176.870 -0.275 0.000 1.083 119 L CA 1.454 56.233 54.840 -0.102 0.000 0.752 119 L CB -0.289 41.718 42.059 -0.086 0.000 0.899 119 L HN 0.170 nan 8.230 nan 0.000 0.433 120 L N -0.677 120.226 121.223 -0.534 0.000 2.068 120 L HA 0.026 4.366 4.340 0.001 0.000 0.204 120 L C -0.323 175.994 176.870 -0.920 0.000 1.076 120 L CA 1.348 55.599 54.840 -0.982 0.000 0.753 120 L CB -2.360 38.801 42.059 -1.496 0.000 0.910 120 L HN 0.104 nan 8.230 nan 0.000 0.439 121 P HA -0.199 nan 4.420 nan 0.000 0.218 121 P C 1.845 179.076 177.300 -0.115 0.000 1.152 121 P CA 1.696 64.592 63.100 -0.340 0.000 0.857 121 P CB -0.005 31.548 31.700 -0.244 0.000 0.787 122 S N -0.864 114.760 115.700 -0.126 0.000 2.359 122 S HA -0.174 4.297 4.470 0.001 0.000 0.222 122 S C 1.841 176.472 174.600 0.052 0.000 1.038 122 S CA 1.367 59.543 58.200 -0.039 0.000 1.051 122 S CB -1.143 62.018 63.200 -0.065 0.000 0.944 122 S HN 0.118 nan 8.310 nan 0.000 0.433 123 L N -0.193 121.068 121.223 0.064 0.000 2.072 123 L HA -0.004 4.336 4.340 0.001 0.000 0.205 123 L C 2.133 179.260 176.870 0.428 0.000 1.079 123 L CA 0.914 55.907 54.840 0.254 0.000 0.752 123 L CB -0.427 41.746 42.059 0.189 0.000 0.906 123 L HN 0.253 nan 8.230 nan 0.000 0.436 124 F N 0.605 120.560 119.950 0.008 0.000 2.325 124 F HA -0.104 4.423 4.527 0.001 0.000 0.299 124 F C 2.658 178.501 175.800 0.072 0.000 1.090 124 F CA 1.190 59.209 58.000 0.032 0.000 1.392 124 F CB -1.316 37.707 39.000 0.038 0.000 1.053 124 F HN 0.039 nan 8.300 nan 0.000 0.521 125 K N 0.283 120.836 120.400 0.255 0.000 2.356 125 K HA 0.350 4.671 4.320 0.001 0.000 0.195 125 K C 2.314 178.990 176.600 0.127 0.000 1.037 125 K CA 0.736 57.120 56.287 0.163 0.000 1.014 125 K CB -1.402 31.169 32.500 0.118 0.000 0.815 125 K HN 0.312 nan 8.250 nan 0.000 0.507 126 G N 0.518 109.412 108.800 0.157 0.000 2.408 126 G HA2 -0.130 3.830 3.960 0.001 0.000 0.217 126 G HA3 -0.130 3.830 3.960 0.001 0.000 0.217 126 G C 1.511 176.471 174.900 0.099 0.000 1.150 126 G CA 0.797 45.958 45.100 0.102 0.000 0.776 126 G HN 0.326 nan 8.290 nan 0.000 0.542 127 L N 0.787 122.168 121.223 0.263 0.000 2.079 127 L HA -0.020 4.320 4.340 0.001 0.000 0.210 127 L C 2.619 179.546 176.870 0.097 0.000 1.081 127 L CA 1.809 56.794 54.840 0.242 0.000 0.752 127 L CB -0.652 41.539 42.059 0.220 0.000 0.896 127 L HN 0.196 nan 8.230 nan 0.000 0.433 128 R N 0.817 121.371 120.500 0.090 0.000 2.061 128 R HA -0.178 4.163 4.340 0.001 0.000 0.230 128 R C 2.179 178.499 176.300 0.034 0.000 1.140 128 R CA 2.201 58.336 56.100 0.057 0.000 0.940 128 R CB -0.717 29.624 30.300 0.068 0.000 0.839 128 R HN 0.524 nan 8.270 nan 0.000 0.429 129 E N 0.176 120.392 120.200 0.027 0.000 2.219 129 E HA -0.168 4.183 4.350 0.001 0.000 0.198 129 E C 1.811 178.406 176.600 -0.009 0.000 0.998 129 E CA 1.959 58.364 56.400 0.007 0.000 0.818 129 E CB -1.076 28.624 29.700 0.000 0.000 0.741 129 E HN 0.803 nan 8.360 nan 0.000 0.477 130 T N -0.278 114.264 114.554 -0.021 0.000 2.852 130 T HA 0.048 4.398 4.350 0.001 0.000 0.256 130 T C 2.060 176.756 174.700 -0.006 0.000 1.038 130 T CA 1.329 63.407 62.100 -0.038 0.000 1.141 130 T CB -0.376 68.435 68.868 -0.096 0.000 0.869 130 T HN 0.526 nan 8.240 nan 0.000 0.439 131 L N 0.726 121.954 121.223 0.009 0.000 2.418 131 L HA 0.445 4.786 4.340 0.001 0.000 0.218 131 L C 2.263 179.145 176.870 0.019 0.000 1.125 131 L CA 0.735 55.587 54.840 0.021 0.000 0.835 131 L CB -1.300 40.773 42.059 0.024 0.000 0.953 131 L HN 0.232 nan 8.230 nan 0.000 0.454 132 S N 0.754 116.463 115.700 0.016 0.000 2.294 132 S HA 0.042 4.513 4.470 0.001 0.000 0.203 132 S C 2.220 176.828 174.600 0.013 0.000 1.022 132 S CA 1.511 59.721 58.200 0.016 0.000 0.955 132 S CB -0.141 63.070 63.200 0.018 0.000 0.943 132 S HN 0.553 nan 8.310 nan 0.000 0.472 133 R N 0.908 121.414 120.500 0.010 0.000 2.300 133 R HA 0.341 4.682 4.340 0.001 0.000 0.199 133 R C 0.787 177.090 176.300 0.005 0.000 0.920 133 R CA 0.486 56.590 56.100 0.008 0.000 1.046 133 R CB -1.110 29.195 30.300 0.007 0.000 0.984 133 R HN 0.492 nan 8.270 nan 0.000 0.493 134 N N 1.369 120.072 118.700 0.005 0.000 2.678 134 N HA 0.241 4.981 4.740 0.001 0.000 0.231 134 N C 0.387 175.901 175.510 0.007 0.000 1.038 134 N CA -0.304 52.748 53.050 0.004 0.000 0.932 134 N CB 0.797 39.284 38.487 -0.000 0.000 1.176 134 N HN 0.351 nan 8.380 nan 0.000 0.511 135 L N 1.006 122.231 121.223 0.003 0.000 2.416 135 L HA 0.153 4.494 4.340 0.001 0.000 0.216 135 L C 1.634 178.498 176.870 -0.011 0.000 1.098 135 L CA 0.212 55.051 54.840 -0.001 0.000 0.840 135 L CB 0.046 42.104 42.059 -0.002 0.000 0.981 135 L HN 0.239 nan 8.230 nan 0.000 0.462 136 E N 1.537 121.732 120.200 -0.009 0.000 2.267 136 E HA -0.097 4.253 4.350 0.001 0.000 0.197 136 E C 0.365 176.945 176.600 -0.034 0.000 0.998 136 E CA 0.837 57.227 56.400 -0.017 0.000 0.830 136 E CB -0.278 29.421 29.700 -0.002 0.000 0.751 136 E HN 0.383 nan 8.360 nan 0.000 0.491 137 L N -3.786 117.430 121.223 -0.012 0.000 2.386 137 L HA 0.740 5.081 4.340 0.001 0.000 0.271 137 L C 0.859 177.748 176.870 0.032 0.000 0.993 137 L CA -0.373 54.471 54.840 0.006 0.000 0.819 137 L CB 1.632 43.760 42.059 0.117 0.000 1.294 137 L HN 0.063 nan 8.230 nan 0.000 0.414 138 G N 2.075 110.838 108.800 -0.062 0.000 2.684 138 G HA2 -0.289 3.672 3.960 0.001 0.000 0.342 138 G HA3 -0.289 3.672 3.960 0.001 0.000 0.342 138 G C -0.155 174.755 174.900 0.017 0.000 1.316 138 G CA 1.190 46.284 45.100 -0.011 0.000 0.994 138 G HN 1.377 nan 8.290 nan 0.000 0.541 139 L N 0.252 121.521 121.223 0.077 0.000 2.420 139 L HA 0.482 4.823 4.340 0.001 0.000 0.260 139 L C 0.495 177.455 176.870 0.150 0.000 1.508 139 L CA 0.218 55.154 54.840 0.159 0.000 0.835 139 L CB 0.823 42.980 42.059 0.163 0.000 1.018 139 L HN 0.666 nan 8.230 nan 0.000 0.520 140 T N 2.511 117.167 114.554 0.170 0.000 2.831 140 T HA 0.392 4.743 4.350 0.001 0.000 0.291 140 T C -0.188 174.644 174.700 0.220 0.000 0.981 140 T CA 0.191 62.423 62.100 0.220 0.000 1.174 140 T CB 0.081 69.108 68.868 0.265 0.000 0.929 140 T HN 0.672 nan 8.240 nan 0.000 0.532 141 Q N 1.266 121.119 119.800 0.089 0.000 2.386 141 Q HA 0.703 5.043 4.340 0.001 0.000 0.274 141 Q C -0.781 174.931 176.000 -0.480 0.000 1.011 141 Q CA -1.461 54.204 55.803 -0.230 0.000 0.867 141 Q CB 2.073 30.760 28.738 -0.085 0.000 1.409 141 Q HN 0.816 nan 8.270 nan 0.000 0.395 142 G N 0.547 108.725 108.800 -1.037 0.000 2.356 142 G HA2 0.584 4.544 3.960 0.001 0.000 0.294 142 G HA3 0.584 4.544 3.960 0.001 0.000 0.294 142 G C -1.432 173.055 174.900 -0.688 0.000 1.423 142 G CA -0.134 44.527 45.100 -0.731 0.000 0.806 142 G HN 1.168 nan 8.290 nan 0.000 0.527 143 S N -1.317 114.089 115.700 -0.489 0.000 2.638 143 S HA 0.897 5.367 4.470 0.001 0.000 0.274 143 S C -1.524 172.738 174.600 -0.563 0.000 1.157 143 S CA -0.937 57.086 58.200 -0.295 0.000 0.826 143 S CB 2.093 65.158 63.200 -0.224 0.000 1.139 143 S HN 0.824 nan 8.310 nan 0.000 0.474 144 F N -0.356 119.589 119.950 -0.009 0.000 2.588 144 F HA 0.774 5.301 4.527 0.001 0.000 0.310 144 F C -0.012 175.641 175.800 -0.245 0.000 1.082 144 F CA -0.778 57.087 58.000 -0.224 0.000 0.929 144 F CB 2.452 41.252 39.000 -0.332 0.000 1.254 144 F HN 0.927 nan 8.300 nan 0.000 0.455 145 A N 2.632 125.323 122.820 -0.215 0.000 2.842 145 A HA 0.635 4.956 4.320 0.001 0.000 0.339 145 A C -1.519 175.970 177.584 -0.158 0.000 1.177 145 A CA -0.391 51.586 52.037 -0.100 0.000 0.797 145 A CB -0.592 18.378 19.000 -0.050 0.000 1.094 145 A HN 0.528 nan 8.150 nan 0.000 0.474 146 F N 2.160 122.205 119.950 0.158 0.000 2.434 146 F HA 0.377 4.905 4.527 0.001 0.000 0.358 146 F C 0.506 176.458 175.800 0.253 0.000 1.136 146 F CA -0.033 58.040 58.000 0.121 0.000 1.157 146 F CB 0.363 39.404 39.000 0.068 0.000 1.167 146 F HN 0.466 nan 8.300 nan 0.000 0.539 147 I N 2.565 123.332 120.570 0.328 0.000 2.947 147 I HA 0.301 4.471 4.170 0.001 0.000 0.314 147 I C 0.315 176.719 176.117 0.477 0.000 1.028 147 I CA -0.868 60.639 61.300 0.345 0.000 1.077 147 I CB 1.299 39.409 38.000 0.184 0.000 1.274 147 I HN 0.438 nan 8.210 nan 0.000 0.485 148 H N 3.515 122.813 119.070 0.380 0.000 2.690 148 H HA 0.099 4.656 4.556 0.001 0.000 0.365 148 H C 0.037 175.467 175.328 0.170 0.000 1.142 148 H CA 0.371 56.637 56.048 0.363 0.000 1.417 148 H CB 1.312 31.215 29.762 0.235 0.000 1.446 148 H HN 0.668 nan 8.280 nan 0.000 0.599 149 K N 2.770 123.109 120.400 -0.102 0.000 2.968 149 K HA 0.013 4.334 4.320 0.001 0.000 0.249 149 K C 0.239 176.887 176.600 0.080 0.000 1.062 149 K CA 0.602 56.868 56.287 -0.034 0.000 1.215 149 K CB -0.478 31.943 32.500 -0.133 0.000 1.097 149 K HN 0.760 nan 8.250 nan 0.000 0.462 150 D N -3.767 116.756 120.400 0.205 0.000 2.410 150 D HA 0.110 4.751 4.640 0.001 0.000 0.275 150 D C 0.388 176.764 176.300 0.126 0.000 1.152 150 D CA -0.054 54.049 54.000 0.172 0.000 0.825 150 D CB -1.207 39.728 40.800 0.226 0.000 1.312 150 D HN 0.286 nan 8.370 nan 0.000 0.532 151 F N 1.294 121.326 119.950 0.136 0.000 2.563 151 F HA 0.450 4.978 4.527 0.001 0.000 0.363 151 F C 1.731 177.568 175.800 0.062 0.000 1.123 151 F CA 0.391 58.444 58.000 0.088 0.000 1.307 151 F CB -0.390 38.666 39.000 0.093 0.000 1.115 151 F HN 0.135 nan 8.300 nan 0.000 0.592 152 D N -0.253 120.174 120.400 0.045 0.000 2.077 152 D HA 0.200 4.841 4.640 0.001 0.000 0.196 152 D C 1.035 177.354 176.300 0.030 0.000 0.986 152 D CA 1.659 55.680 54.000 0.034 0.000 0.829 152 D CB -0.883 39.932 40.800 0.025 0.000 0.983 152 D HN 1.757 nan 8.370 nan 0.000 0.453 153 V N 0.075 120.006 119.914 0.029 0.000 5.842 153 V HA 0.024 4.145 4.120 0.001 0.000 0.251 153 V C 0.907 177.013 176.094 0.019 0.000 0.667 153 V CA 0.560 62.875 62.300 0.025 0.000 0.844 153 V CB -3.295 28.545 31.823 0.028 0.000 0.924 153 V HN 1.084 nan 8.190 nan 0.000 0.443 154 K N 1.511 121.920 120.400 0.016 0.000 2.402 154 K HA 0.489 4.810 4.320 0.001 0.000 0.265 154 K C 1.461 178.066 176.600 0.008 0.000 0.978 154 K CA 0.936 57.230 56.287 0.011 0.000 0.913 154 K CB -0.042 32.463 32.500 0.009 0.000 0.954 154 K HN 1.597 nan 8.250 nan 0.000 0.511 155 E N 0.462 120.665 120.200 0.005 0.000 2.515 155 E HA -0.052 4.299 4.350 0.001 0.000 0.201 155 E C 1.858 178.456 176.600 -0.003 0.000 1.071 155 E CA 1.685 58.086 56.400 0.001 0.000 0.880 155 E CB -0.875 28.825 29.700 -0.001 0.000 0.828 155 E HN 0.742 nan 8.360 nan 0.000 0.540 156 T N -1.029 113.525 114.554 0.001 0.000 2.739 156 T HA 0.201 4.552 4.350 0.001 0.000 0.246 156 T C 1.928 176.630 174.700 0.003 0.000 1.058 156 T CA 1.490 63.589 62.100 -0.000 0.000 1.184 156 T CB -0.645 68.225 68.868 0.004 0.000 0.887 156 T HN 0.721 nan 8.240 nan 0.000 0.408 157 F N 0.390 120.349 119.950 0.014 0.000 2.816 157 F HA 0.523 5.051 4.527 0.001 0.000 0.302 157 F C 2.285 178.100 175.800 0.024 0.000 1.178 157 F CA 0.459 58.475 58.000 0.027 0.000 1.421 157 F CB -1.951 37.068 39.000 0.032 0.000 1.114 157 F HN 0.433 nan 8.300 nan 0.000 0.573 158 F N -0.111 119.845 119.950 0.011 0.000 2.437 158 F HA 0.167 4.694 4.527 0.001 0.000 0.288 158 F C 2.116 177.913 175.800 -0.005 0.000 1.085 158 F CA 1.469 59.473 58.000 0.007 0.000 1.430 158 F CB -1.371 37.633 39.000 0.006 0.000 1.120 158 F HN 0.443 nan 8.300 nan 0.000 0.556 159 N N 0.276 118.966 118.700 -0.017 0.000 2.336 159 N HA 0.118 4.859 4.740 0.001 0.000 0.177 159 N C 1.855 177.322 175.510 -0.072 0.000 1.018 159 N CA 1.010 54.038 53.050 -0.036 0.000 0.878 159 N CB -0.560 37.906 38.487 -0.034 0.000 0.997 159 N HN 0.444 nan 8.380 nan 0.000 0.433 160 L N 0.863 122.043 121.223 -0.071 0.000 2.093 160 L HA 0.126 4.467 4.340 0.001 0.000 0.208 160 L C 2.765 179.556 176.870 -0.132 0.000 1.085 160 L CA 2.515 57.272 54.840 -0.138 0.000 0.755 160 L CB -0.767 41.258 42.059 -0.056 0.000 0.904 160 L HN 0.463 nan 8.230 nan 0.000 0.435 161 S N -0.534 115.174 115.700 0.013 0.000 2.414 161 S HA -0.056 4.414 4.470 0.001 0.000 0.227 161 S C 2.179 176.832 174.600 0.090 0.000 1.022 161 S CA 1.401 59.676 58.200 0.126 0.000 0.958 161 S CB -0.616 62.653 63.200 0.116 0.000 0.797 161 S HN 0.446 nan 8.310 nan 0.000 0.493 162 K N 0.671 121.076 120.400 0.008 0.000 2.288 162 K HA 0.188 4.509 4.320 0.001 0.000 0.201 162 K C 2.391 178.977 176.600 -0.024 0.000 1.048 162 K CA 1.492 57.773 56.287 -0.010 0.000 0.956 162 K CB -1.446 31.040 32.500 -0.023 0.000 0.746 162 K HN 0.677 nan 8.250 nan 0.000 0.461 163 R N -0.289 120.152 120.500 -0.099 0.000 2.148 163 R HA 0.100 4.441 4.340 0.001 0.000 0.223 163 R C 2.213 178.454 176.300 -0.099 0.000 1.088 163 R CA 1.642 57.637 56.100 -0.176 0.000 0.985 163 R CB -0.987 29.098 30.300 -0.359 0.000 0.880 163 R HN 0.798 nan 8.270 nan 0.000 0.451 164 Y N -1.807 118.585 120.300 0.153 0.000 2.259 164 Y HA 0.211 4.762 4.550 0.002 0.000 0.285 164 Y C 2.969 179.138 175.900 0.449 0.000 1.130 164 Y CA 0.666 58.968 58.100 0.335 0.000 1.144 164 Y CB -0.491 38.156 38.460 0.312 0.000 1.093 164 Y HN 0.199 nan 8.280 nan 0.000 0.507 165 F N 0.398 120.634 119.950 0.476 0.000 2.134 165 F HA -0.141 4.387 4.527 0.001 0.000 0.299 165 F C 1.416 177.117 175.800 -0.164 0.000 1.097 165 F CA 1.614 59.506 58.000 -0.181 0.000 1.264 165 F CB -0.805 38.108 39.000 -0.145 0.000 1.001 165 F HN 0.319 nan 8.300 nan 0.000 0.479 166 D N 0.631 121.002 120.400 -0.048 0.000 2.870 166 D HA -0.170 4.470 4.640 0.001 0.000 0.228 166 D C 0.274 176.491 176.300 -0.138 0.000 1.147 166 D CA 1.262 55.220 54.000 -0.070 0.000 0.757 166 D CB -1.713 39.057 40.800 -0.050 0.000 1.091 166 D HN 0.842 nan 8.370 nan 0.000 0.429 167 T N -1.945 112.511 114.554 -0.163 0.000 3.042 167 T HA 0.610 4.960 4.350 0.001 0.000 0.356 167 T C 0.291 174.887 174.700 -0.174 0.000 1.233 167 T CA 0.080 62.041 62.100 -0.232 0.000 1.038 167 T CB 1.180 69.887 68.868 -0.268 0.000 1.089 167 T HN 0.332 nan 8.240 nan 0.000 0.531 168 E N 2.205 122.318 120.200 -0.146 0.000 2.614 168 E HA 0.269 4.620 4.350 0.001 0.000 0.245 168 E C 0.663 177.191 176.600 -0.120 0.000 1.039 168 E CA -0.456 55.894 56.400 -0.083 0.000 0.948 168 E CB -1.225 28.466 29.700 -0.014 0.000 0.937 168 E HN 0.959 nan 8.360 nan 0.000 0.498 169 C N 1.684 120.924 119.300 -0.101 0.000 2.657 169 C HA 0.532 4.993 4.460 0.001 0.000 0.404 169 C C 0.784 175.701 174.990 -0.121 0.000 1.291 169 C CA -0.680 58.267 59.018 -0.118 0.000 2.218 169 C CB 0.427 28.138 27.740 -0.049 0.000 2.687 169 C HN 0.726 nan 8.230 nan 0.000 0.634 170 V N 3.246 123.079 119.914 -0.135 0.000 2.538 170 V HA 0.223 4.344 4.120 0.001 0.000 0.265 170 V C -2.389 173.711 176.094 0.010 0.000 0.977 170 V CA -0.947 61.300 62.300 -0.088 0.000 0.852 170 V CB 0.909 32.613 31.823 -0.198 0.000 1.058 170 V HN 0.745 nan 8.190 nan 0.000 0.462 171 P HA 0.085 nan 4.420 nan 0.000 0.263 171 P C -0.271 176.969 177.300 -0.099 0.000 1.168 171 P CA 0.758 63.855 63.100 -0.004 0.000 0.759 171 P CB 0.346 32.044 31.700 -0.002 0.000 0.782 172 M N 2.511 121.967 119.600 -0.239 0.000 2.658 172 M HA 0.246 4.727 4.480 0.001 0.000 0.295 172 M C -0.007 175.927 176.300 -0.610 0.000 1.248 172 M CA -0.841 54.144 55.300 -0.525 0.000 0.843 172 M CB 1.909 33.910 32.600 -0.999 0.000 1.749 172 M HN 0.200 nan 8.290 nan 0.000 0.464 173 N N 0.989 119.371 118.700 -0.531 0.000 3.229 173 N HA 0.177 4.917 4.740 0.001 0.000 0.275 173 N C -0.052 175.260 175.510 -0.329 0.000 1.225 173 N CA -0.188 52.644 53.050 -0.364 0.000 1.119 173 N CB -0.749 37.611 38.487 -0.212 0.000 1.392 173 N HN 0.455 nan 8.380 nan 0.000 0.520 174 F N 0.130 119.979 119.950 -0.168 0.000 2.583 174 F HA -0.099 4.429 4.527 0.001 0.000 0.297 174 F C 2.604 178.393 175.800 -0.018 0.000 1.131 174 F CA 0.935 58.895 58.000 -0.066 0.000 1.467 174 F CB -0.140 38.874 39.000 0.023 0.000 1.097 174 F HN 0.499 nan 8.300 nan 0.000 0.586 175 R N 0.373 120.931 120.500 0.097 0.000 2.052 175 R HA -0.024 4.317 4.340 0.001 0.000 0.226 175 R C 1.323 177.639 176.300 0.027 0.000 1.145 175 R CA 1.528 57.672 56.100 0.074 0.000 0.952 175 R CB -1.574 28.758 30.300 0.054 0.000 0.847 175 R HN 0.208 nan 8.270 nan 0.000 0.431 176 N N 0.769 119.458 118.700 -0.019 0.000 3.105 176 N HA 0.288 5.028 4.740 0.001 0.000 0.309 176 N C 1.168 176.652 175.510 -0.043 0.000 1.291 176 N CA 0.433 53.462 53.050 -0.034 0.000 1.153 176 N CB 0.254 38.707 38.487 -0.057 0.000 1.447 176 N HN 0.615 nan 8.380 nan 0.000 0.555 177 A N -0.112 122.704 122.820 -0.006 0.000 1.929 177 A HA -0.309 4.011 4.320 0.001 0.000 0.221 177 A C 2.405 179.969 177.584 -0.033 0.000 1.211 177 A CA 2.264 54.303 52.037 0.003 0.000 0.657 177 A CB -1.046 17.978 19.000 0.040 0.000 0.827 177 A HN 0.494 nan 8.150 nan 0.000 0.462 178 S N -1.630 114.053 115.700 -0.027 0.000 2.359 178 S HA -0.228 4.243 4.470 0.001 0.000 0.224 178 S C 2.435 177.000 174.600 -0.058 0.000 1.035 178 S CA 2.411 60.591 58.200 -0.033 0.000 1.018 178 S CB -0.572 62.614 63.200 -0.024 0.000 0.876 178 S HN 0.926 nan 8.310 nan 0.000 0.448 179 Q N 0.271 120.029 119.800 -0.071 0.000 2.119 179 Q HA 0.202 4.543 4.340 0.001 0.000 0.201 179 Q C 2.396 178.318 176.000 -0.130 0.000 0.972 179 Q CA 1.867 57.616 55.803 -0.090 0.000 0.847 179 Q CB -1.428 27.257 28.738 -0.087 0.000 0.903 179 Q HN 0.842 nan 8.270 nan 0.000 0.433 180 A N 1.140 123.860 122.820 -0.166 0.000 1.902 180 A HA -0.159 4.161 4.320 0.001 0.000 0.217 180 A C 2.252 179.671 177.584 -0.275 0.000 1.181 180 A CA 2.001 53.879 52.037 -0.265 0.000 0.623 180 A CB -0.421 18.376 19.000 -0.338 0.000 0.818 180 A HN 0.650 nan 8.150 nan 0.000 0.443 181 K N -0.376 119.908 120.400 -0.194 0.000 1.991 181 K HA -0.250 4.070 4.320 0.001 0.000 0.212 181 K C 2.467 178.982 176.600 -0.142 0.000 1.049 181 K CA 2.164 58.343 56.287 -0.180 0.000 0.932 181 K CB -0.444 32.015 32.500 -0.069 0.000 0.717 181 K HN 0.353 nan 8.250 nan 0.000 0.441 182 R N 1.400 121.844 120.500 -0.094 0.000 2.094 182 R HA -0.148 4.193 4.340 0.001 0.000 0.239 182 R C 2.486 178.753 176.300 -0.055 0.000 1.137 182 R CA 2.104 58.167 56.100 -0.061 0.000 0.943 182 R CB -1.806 28.454 30.300 -0.067 0.000 0.850 182 R HN 0.350 nan 8.270 nan 0.000 0.433 183 L N -0.154 121.018 121.223 -0.085 0.000 1.990 183 L HA -0.299 4.041 4.340 0.001 0.000 0.213 183 L C 3.126 180.045 176.870 0.082 0.000 1.072 183 L CA 2.381 57.216 54.840 -0.008 0.000 0.755 183 L CB -0.630 41.429 42.059 -0.001 0.000 0.889 183 L HN 0.442 nan 8.230 nan 0.000 0.432 184 M N -0.433 119.046 119.600 -0.202 0.000 2.065 184 M HA -0.224 4.257 4.480 0.001 0.000 0.259 184 M C 1.996 178.224 176.300 -0.119 0.000 1.071 184 M CA 2.091 57.119 55.300 -0.453 0.000 1.109 184 M CB -0.892 31.071 32.600 -1.060 0.000 1.313 184 M HN 0.253 nan 8.290 nan 0.000 0.408 185 N N -0.412 118.268 118.700 -0.033 0.000 2.184 185 N HA -0.230 4.510 4.740 0.001 0.000 0.190 185 N C 1.556 177.092 175.510 0.043 0.000 1.011 185 N CA 1.617 54.705 53.050 0.063 0.000 0.867 185 N CB -0.399 38.131 38.487 0.073 0.000 0.993 185 N HN 0.418 nan 8.380 nan 0.000 0.433 186 H N -0.942 118.103 119.070 -0.042 0.000 2.284 186 H HA -0.014 4.543 4.556 0.001 0.000 0.304 186 H C 1.570 176.859 175.328 -0.065 0.000 1.069 186 H CA 1.503 57.507 56.048 -0.072 0.000 1.327 186 H CB -0.354 29.331 29.762 -0.127 0.000 1.387 186 H HN 0.236 nan 8.280 nan 0.000 0.498 187 Y N 0.253 120.555 120.300 0.005 0.000 2.096 187 Y HA -0.302 4.249 4.550 0.001 0.000 0.278 187 Y C 2.598 178.402 175.900 -0.159 0.000 1.192 187 Y CA 1.984 60.060 58.100 -0.040 0.000 1.143 187 Y CB -0.305 38.162 38.460 0.012 0.000 0.963 187 Y HN 0.257 nan 8.280 nan 0.000 0.505 188 I N -0.463 120.070 120.570 -0.063 0.000 2.233 188 I HA -0.309 3.862 4.170 0.001 0.000 0.243 188 I C 2.301 178.355 176.117 -0.104 0.000 1.093 188 I CA 1.366 62.587 61.300 -0.130 0.000 1.380 188 I CB -0.561 37.378 38.000 -0.102 0.000 1.067 188 I HN 0.298 nan 8.210 nan 0.000 0.413 189 N N 0.995 119.624 118.700 -0.118 0.000 2.334 189 N HA -0.247 4.494 4.740 0.001 0.000 0.187 189 N C 1.853 177.264 175.510 -0.165 0.000 1.016 189 N CA 1.617 54.583 53.050 -0.139 0.000 0.879 189 N CB 0.128 38.526 38.487 -0.149 0.000 0.965 189 N HN 0.388 nan 8.380 nan 0.000 0.438 190 K N 0.554 120.843 120.400 -0.186 0.000 2.054 190 K HA 0.081 4.401 4.320 0.001 0.000 0.207 190 K C 2.090 178.687 176.600 -0.006 0.000 1.031 190 K CA 1.249 57.455 56.287 -0.134 0.000 0.952 190 K CB -1.581 30.814 32.500 -0.174 0.000 0.775 190 K HN 0.381 nan 8.250 nan 0.000 0.447 191 E N 0.470 120.730 120.200 0.101 0.000 2.396 191 E HA -0.119 4.232 4.350 0.001 0.000 0.200 191 E C 1.917 178.592 176.600 0.125 0.000 1.023 191 E CA 1.845 58.367 56.400 0.204 0.000 0.857 191 E CB -1.104 28.881 29.700 0.476 0.000 0.775 191 E HN 0.565 nan 8.360 nan 0.000 0.525 192 T N -1.470 113.077 114.554 -0.012 0.000 3.014 192 T HA 0.165 4.516 4.350 0.001 0.000 0.250 192 T C 0.591 175.272 174.700 -0.031 0.000 1.060 192 T CA 0.372 62.407 62.100 -0.107 0.000 1.040 192 T CB -0.132 68.573 68.868 -0.271 0.000 0.971 192 T HN 0.494 nan 8.240 nan 0.000 0.497 193 R N -0.007 120.478 120.500 -0.025 0.000 3.246 193 R HA -0.178 4.162 4.340 0.001 0.000 0.260 193 R C 0.993 177.275 176.300 -0.029 0.000 1.034 193 R CA 0.241 56.329 56.100 -0.020 0.000 0.691 193 R CB -1.956 28.346 30.300 0.005 0.000 1.186 193 R HN 0.594 nan 8.270 nan 0.000 0.416 194 G N -1.649 107.121 108.800 -0.049 0.000 2.270 194 G HA2 -0.500 3.461 3.960 0.001 0.000 0.268 194 G HA3 -0.500 3.461 3.960 0.001 0.000 0.268 194 G C 1.081 175.963 174.900 -0.030 0.000 0.982 194 G CA 1.621 46.696 45.100 -0.041 0.000 0.628 194 G HN 0.737 nan 8.290 nan 0.000 0.544 195 K N -0.170 120.214 120.400 -0.026 0.000 2.063 195 K HA 0.361 4.682 4.320 0.001 0.000 0.208 195 K C 1.300 177.892 176.600 -0.013 0.000 1.048 195 K CA 1.650 57.931 56.287 -0.010 0.000 0.928 195 K CB -0.291 32.215 32.500 0.008 0.000 0.713 195 K HN 0.854 nan 8.250 nan 0.000 0.442 196 I N 0.890 121.433 120.570 -0.044 0.000 2.405 196 I HA 0.197 4.368 4.170 0.001 0.000 0.280 196 I C -2.101 173.991 176.117 -0.043 0.000 1.027 196 I CA -2.308 58.968 61.300 -0.040 0.000 1.161 196 I CB 2.254 40.215 38.000 -0.065 0.000 1.300 196 I HN 0.019 nan 8.210 nan 0.000 0.463 197 P HA -0.065 nan 4.420 nan 0.000 0.210 197 P C 0.265 177.561 177.300 -0.007 0.000 1.192 197 P CA 1.212 64.301 63.100 -0.018 0.000 0.913 197 P CB 0.249 31.944 31.700 -0.009 0.000 0.774 198 K N -0.274 120.127 120.400 0.002 0.000 2.575 198 K HA 0.320 4.641 4.320 0.001 0.000 0.236 198 K C 0.250 176.856 176.600 0.010 0.000 0.976 198 K CA -0.401 55.900 56.287 0.023 0.000 0.985 198 K CB -0.139 32.377 32.500 0.027 0.000 1.198 198 K HN -0.060 nan 8.250 nan 0.000 0.464 199 L N 1.099 122.326 121.223 0.007 0.000 2.044 199 L HA 0.378 4.719 4.340 0.001 0.000 0.205 199 L C 0.337 177.080 176.870 -0.211 0.000 1.075 199 L CA 1.576 56.342 54.840 -0.124 0.000 0.747 199 L CB -0.328 41.612 42.059 -0.200 0.000 0.903 199 L HN 0.621 nan 8.230 nan 0.000 0.435 200 F N -0.291 119.654 119.950 -0.009 0.000 2.378 200 F HA 0.264 4.791 4.527 0.001 0.000 0.325 200 F C 1.379 177.176 175.800 -0.005 0.000 1.097 200 F CA -0.332 57.665 58.000 -0.004 0.000 1.079 200 F CB 0.750 39.736 39.000 -0.023 0.000 1.240 200 F HN -0.053 nan 8.300 nan 0.000 0.519 201 D N 0.130 120.648 120.400 0.197 0.000 3.084 201 D HA 0.176 4.817 4.640 0.001 0.000 0.294 201 D C 0.672 177.038 176.300 0.109 0.000 1.165 201 D CA 0.681 54.747 54.000 0.111 0.000 1.008 201 D CB -0.082 40.755 40.800 0.061 0.000 1.266 201 D HN 0.549 nan 8.370 nan 0.000 0.449 202 E N 0.306 120.582 120.200 0.127 0.000 2.355 202 E HA 0.799 5.150 4.350 0.001 0.000 0.261 202 E C -0.908 175.764 176.600 0.120 0.000 0.943 202 E CA -0.632 55.827 56.400 0.098 0.000 0.806 202 E CB 1.968 31.712 29.700 0.073 0.000 1.286 202 E HN 0.116 nan 8.360 nan 0.000 0.424 203 I N 1.590 122.211 120.570 0.085 0.000 2.651 203 I HA 0.194 4.364 4.170 0.001 0.000 0.287 203 I C -0.920 175.243 176.117 0.077 0.000 1.244 203 I CA -1.114 60.241 61.300 0.091 0.000 1.061 203 I CB 2.071 40.129 38.000 0.097 0.000 1.286 203 I HN 0.440 nan 8.210 nan 0.000 0.434 204 N N 6.261 124.992 118.700 0.050 0.000 2.407 204 N HA 0.064 4.805 4.740 0.001 0.000 0.250 204 N C -1.252 174.292 175.510 0.057 0.000 1.236 204 N CA -0.323 52.747 53.050 0.034 0.000 0.879 204 N CB 0.838 39.325 38.487 0.000 0.000 1.088 204 N HN 0.431 nan 8.380 nan 0.000 0.450 205 P HA -0.098 nan 4.420 nan 0.000 0.218 205 P C 0.363 177.731 177.300 0.113 0.000 1.149 205 P CA 2.031 65.191 63.100 0.100 0.000 0.817 205 P CB -0.200 31.543 31.700 0.072 0.000 0.785 206 E N -0.303 119.922 120.200 0.042 0.000 2.201 206 E HA 0.444 4.795 4.350 0.001 0.000 0.272 206 E C -0.142 176.402 176.600 -0.093 0.000 1.228 206 E CA -0.069 56.332 56.400 0.003 0.000 1.305 206 E CB -1.022 28.670 29.700 -0.014 0.000 1.381 206 E HN 0.337 nan 8.360 nan 0.000 0.475 207 T N 1.471 115.908 114.554 -0.196 0.000 2.853 207 T HA 0.460 4.811 4.350 0.001 0.000 0.317 207 T C 1.763 176.085 174.700 -0.630 0.000 1.059 207 T CA 0.161 61.967 62.100 -0.490 0.000 0.954 207 T CB 1.119 69.520 68.868 -0.777 0.000 0.994 207 T HN 0.546 nan 8.240 nan 0.000 0.479 208 K N 2.700 122.909 120.400 -0.319 0.000 2.026 208 K HA 0.138 4.458 4.320 0.001 0.000 0.208 208 K C 0.664 177.191 176.600 -0.122 0.000 1.048 208 K CA 1.138 57.314 56.287 -0.186 0.000 0.929 208 K CB -0.300 32.121 32.500 -0.131 0.000 0.713 208 K HN 0.489 nan 8.250 nan 0.000 0.439 209 L N -0.797 120.332 121.223 -0.156 0.000 2.588 209 L HA 0.547 4.887 4.340 0.001 0.000 0.263 209 L C -1.627 175.258 176.870 0.025 0.000 0.935 209 L CA -0.743 54.096 54.840 -0.002 0.000 0.891 209 L CB 2.002 44.091 42.059 0.050 0.000 1.318 209 L HN 0.282 nan 8.230 nan 0.000 0.409 210 I N 5.265 125.931 120.570 0.159 0.000 2.474 210 I HA 0.492 4.663 4.170 0.001 0.000 0.294 210 I C -1.004 175.309 176.117 0.326 0.000 1.005 210 I CA -0.763 60.682 61.300 0.243 0.000 1.113 210 I CB 2.109 40.301 38.000 0.320 0.000 1.289 210 I HN 0.504 nan 8.210 nan 0.000 0.436 211 L N 7.312 128.717 121.223 0.303 0.000 2.372 211 L HA 0.584 4.925 4.340 0.001 0.000 0.274 211 L C -0.676 176.384 176.870 0.318 0.000 0.988 211 L CA -0.695 54.311 54.840 0.276 0.000 0.833 211 L CB 1.843 44.018 42.059 0.193 0.000 1.236 211 L HN 0.442 nan 8.230 nan 0.000 0.410 212 V N 0.924 121.065 119.914 0.379 0.000 2.881 212 V HA 0.719 4.839 4.120 0.001 0.000 0.316 212 V C -1.121 175.156 176.094 0.304 0.000 1.070 212 V CA -0.457 62.072 62.300 0.382 0.000 0.976 212 V CB 2.034 34.179 31.823 0.537 0.000 1.038 212 V HN 0.781 nan 8.190 nan 0.000 0.446 213 D N 1.865 122.421 120.400 0.260 0.000 2.970 213 D HA 0.389 5.030 4.640 0.001 0.000 0.230 213 D C -1.735 174.694 176.300 0.215 0.000 1.276 213 D CA -0.172 53.916 54.000 0.147 0.000 0.910 213 D CB 2.211 43.031 40.800 0.034 0.000 1.590 213 D HN 0.822 nan 8.370 nan 0.000 0.551 214 Y N 2.007 122.395 120.300 0.146 0.000 2.562 214 Y HA 0.807 5.358 4.550 0.001 0.000 0.343 214 Y C -1.098 174.887 175.900 0.142 0.000 1.025 214 Y CA -1.245 56.951 58.100 0.160 0.000 1.082 214 Y CB 1.792 40.366 38.460 0.190 0.000 1.264 214 Y HN 0.272 nan 8.280 nan 0.000 0.478 215 I N 3.688 124.433 120.570 0.292 0.000 2.667 215 I HA 0.416 4.587 4.170 0.001 0.000 0.288 215 I C -2.275 174.102 176.117 0.434 0.000 1.267 215 I CA -0.657 60.790 61.300 0.245 0.000 1.055 215 I CB 1.284 39.327 38.000 0.070 0.000 1.294 215 I HN 0.753 nan 8.210 nan 0.000 0.429 216 L N 7.458 128.935 121.223 0.422 0.000 2.334 216 L HA 0.688 5.029 4.340 0.001 0.000 0.276 216 L C -1.191 175.918 176.870 0.397 0.000 1.014 216 L CA -0.799 54.264 54.840 0.372 0.000 0.815 216 L CB 2.011 44.225 42.059 0.259 0.000 1.268 216 L HN 0.565 nan 8.230 nan 0.000 0.428 217 F N 2.542 122.533 119.950 0.068 0.000 2.635 217 F HA 0.599 5.126 4.527 0.001 0.000 0.314 217 F C -1.208 174.443 175.800 -0.248 0.000 1.119 217 F CA -0.677 57.267 58.000 -0.094 0.000 1.000 217 F CB 1.737 40.636 39.000 -0.168 0.000 1.278 217 F HN 0.439 nan 8.300 nan 0.000 0.446 218 K N 4.019 123.597 120.400 -1.370 0.000 2.578 218 K HA 0.583 4.903 4.320 0.001 0.000 0.263 218 K C -1.378 174.417 176.600 -1.342 0.000 0.973 218 K CA -0.419 55.179 56.287 -1.150 0.000 0.909 218 K CB 1.350 33.538 32.500 -0.520 0.000 1.326 218 K HN 0.972 nan 8.250 nan 0.000 0.440 219 G N 2.290 110.191 108.800 -1.498 0.000 3.175 219 G HA2 0.498 4.459 3.960 0.001 0.000 0.255 219 G HA3 0.498 4.459 3.960 0.001 0.000 0.255 219 G C -1.261 173.284 174.900 -0.591 0.000 1.352 219 G CA -0.806 43.664 45.100 -1.051 0.000 1.037 219 G HN 0.405 nan 8.290 nan 0.000 0.556 220 K N 0.191 120.405 120.400 -0.310 0.000 2.263 220 K HA 0.219 4.540 4.320 0.001 0.000 0.272 220 K C -1.019 175.590 176.600 0.014 0.000 1.033 220 K CA -0.317 55.890 56.287 -0.134 0.000 0.884 220 K CB 1.619 34.084 32.500 -0.059 0.000 1.107 220 K HN 0.473 nan 8.250 nan 0.000 0.460 221 W N 3.247 124.631 121.300 0.141 0.000 2.170 221 W HA -0.056 4.605 4.660 0.001 0.000 0.342 221 W C 1.482 177.992 176.519 -0.016 0.000 1.294 221 W CA -0.658 56.722 57.345 0.059 0.000 1.246 221 W CB 0.334 29.779 29.460 -0.025 0.000 1.156 221 W HN 0.419 nan 8.180 nan 0.000 0.572 222 L N 1.711 123.069 121.223 0.225 0.000 2.217 222 L HA -0.007 4.334 4.340 0.001 0.000 0.211 222 L C 0.419 177.273 176.870 -0.027 0.000 1.107 222 L CA 1.675 56.552 54.840 0.061 0.000 0.783 222 L CB -0.760 41.306 42.059 0.012 0.000 0.919 222 L HN 0.397 nan 8.230 nan 0.000 0.442 223 T N 1.165 115.676 114.554 -0.072 0.000 3.135 223 T HA 0.314 4.664 4.350 0.001 0.000 0.357 223 T C -2.451 172.043 174.700 -0.344 0.000 1.112 223 T CA -0.904 61.055 62.100 -0.235 0.000 1.290 223 T CB 1.618 70.239 68.868 -0.411 0.000 1.018 223 T HN -0.050 nan 8.240 nan 0.000 0.527 224 P HA 0.323 nan 4.420 nan 0.000 0.269 224 P C -0.483 176.654 177.300 -0.271 0.000 1.215 224 P CA -0.441 62.617 63.100 -0.071 0.000 0.780 224 P CB 0.403 32.182 31.700 0.132 0.000 0.898 225 F N 0.128 120.006 119.950 -0.119 0.000 2.389 225 F HA 0.158 4.685 4.527 0.001 0.000 0.337 225 F C 1.330 177.113 175.800 -0.029 0.000 1.112 225 F CA -0.080 57.847 58.000 -0.122 0.000 1.192 225 F CB 0.348 39.262 39.000 -0.143 0.000 1.185 225 F HN 0.187 nan 8.300 nan 0.000 0.552 226 D N 4.104 124.584 120.400 0.134 0.000 2.352 226 D HA 0.166 4.807 4.640 0.001 0.000 0.245 226 D C -1.803 174.660 176.300 0.272 0.000 1.224 226 D CA -2.128 51.961 54.000 0.148 0.000 0.879 226 D CB 1.317 42.134 40.800 0.028 0.000 1.057 226 D HN 0.150 nan 8.370 nan 0.000 0.491 227 P HA -0.088 nan 4.420 nan 0.000 0.228 227 P C 1.340 178.752 177.300 0.187 0.000 1.151 227 P CA 0.324 63.533 63.100 0.182 0.000 0.770 227 P CB 0.389 32.165 31.700 0.126 0.000 0.786 228 V N -2.060 118.006 119.914 0.253 0.000 2.759 228 V HA -0.140 3.981 4.120 0.001 0.000 0.256 228 V C 1.673 177.818 176.094 0.086 0.000 1.080 228 V CA 1.603 64.001 62.300 0.164 0.000 1.101 228 V CB -1.249 30.687 31.823 0.188 0.000 0.698 228 V HN 0.096 nan 8.190 nan 0.000 0.477 229 F N 0.150 120.140 119.950 0.066 0.000 2.731 229 F HA 0.129 4.656 4.527 0.001 0.000 0.298 229 F C 1.555 177.404 175.800 0.083 0.000 1.106 229 F CA 0.182 58.212 58.000 0.050 0.000 1.329 229 F CB 0.104 39.163 39.000 0.097 0.000 1.100 229 F HN 0.117 nan 8.300 nan 0.000 0.592 230 T N -0.227 114.480 114.554 0.254 0.000 2.814 230 T HA 0.383 4.733 4.350 0.001 0.000 0.297 230 T C -0.376 174.386 174.700 0.103 0.000 0.956 230 T CA -0.270 61.934 62.100 0.174 0.000 1.123 230 T CB 0.830 69.769 68.868 0.120 0.000 0.902 230 T HN 0.226 nan 8.240 nan 0.000 0.528 231 E N 2.163 122.422 120.200 0.098 0.000 2.367 231 E HA 0.453 4.804 4.350 0.001 0.000 0.273 231 E C -0.945 175.678 176.600 0.039 0.000 0.903 231 E CA -1.236 55.194 56.400 0.051 0.000 0.764 231 E CB 2.360 32.084 29.700 0.040 0.000 1.252 231 E HN 0.451 nan 8.360 nan 0.000 0.446 232 V N 2.511 122.433 119.914 0.014 0.000 2.450 232 V HA 0.027 4.147 4.120 0.001 0.000 0.281 232 V C -0.144 175.948 176.094 -0.003 0.000 1.019 232 V CA 0.760 63.061 62.300 0.003 0.000 1.062 232 V CB 0.355 32.175 31.823 -0.004 0.000 0.979 232 V HN 0.624 nan 8.190 nan 0.000 0.477 233 D N 2.808 123.206 120.400 -0.005 0.000 2.533 233 D HA 0.419 5.060 4.640 0.001 0.000 0.247 233 D C -0.281 176.001 176.300 -0.030 0.000 1.056 233 D CA -0.402 53.584 54.000 -0.023 0.000 1.054 233 D CB 2.177 42.964 40.800 -0.022 0.000 1.400 233 D HN 0.436 nan 8.370 nan 0.000 0.533 234 T N 1.233 115.742 114.554 -0.075 0.000 2.832 234 T HA 0.341 4.691 4.350 0.001 0.000 0.296 234 T C -0.533 174.072 174.700 -0.159 0.000 0.968 234 T CA -0.020 61.996 62.100 -0.139 0.000 1.107 234 T CB -0.047 68.687 68.868 -0.224 0.000 0.916 234 T HN 0.203 nan 8.240 nan 0.000 0.517 235 F N 4.292 124.061 119.950 -0.303 0.000 2.500 235 F HA 0.257 4.785 4.527 0.001 0.000 0.349 235 F C 0.212 175.869 175.800 -0.238 0.000 1.127 235 F CA -0.945 56.904 58.000 -0.253 0.000 0.998 235 F CB 0.749 39.679 39.000 -0.118 0.000 1.237 235 F HN 0.609 nan 8.300 nan 0.000 0.439 236 H N 8.041 126.810 119.070 -0.503 0.000 3.362 236 H HA 0.054 4.611 4.556 0.001 0.000 0.248 236 H C 1.399 176.456 175.328 -0.452 0.000 1.276 236 H CA 0.223 56.051 56.048 -0.367 0.000 1.520 236 H CB 0.826 30.419 29.762 -0.281 0.000 1.624 236 H HN 0.816 nan 8.280 nan 0.000 0.502 237 L N 2.236 123.393 121.223 -0.109 0.000 2.263 237 L HA -0.172 4.169 4.340 0.001 0.000 0.216 237 L C 0.917 177.804 176.870 0.029 0.000 1.111 237 L CA 1.464 56.316 54.840 0.019 0.000 0.773 237 L CB 0.084 42.216 42.059 0.121 0.000 0.906 237 L HN 0.771 nan 8.230 nan 0.000 0.439 238 D N -4.308 116.112 120.400 0.034 0.000 2.913 238 D HA -0.064 4.577 4.640 0.001 0.000 0.293 238 D C -0.176 176.150 176.300 0.043 0.000 1.238 238 D CA -0.613 53.426 54.000 0.066 0.000 0.738 238 D CB 0.432 41.307 40.800 0.125 0.000 1.254 238 D HN -0.259 nan 8.370 nan 0.000 0.429 239 K N -0.581 119.825 120.400 0.010 0.000 2.281 239 K HA -0.123 4.197 4.320 0.001 0.000 0.203 239 K C 0.964 177.365 176.600 -0.332 0.000 1.046 239 K CA 1.634 57.805 56.287 -0.194 0.000 0.938 239 K CB -0.164 32.175 32.500 -0.269 0.000 0.737 239 K HN 0.354 nan 8.250 nan 0.000 0.458 240 Y N -0.078 120.232 120.300 0.016 0.000 2.462 240 Y HA 0.166 4.716 4.550 0.001 0.000 0.253 240 Y C 0.387 176.306 175.900 0.032 0.000 1.095 240 Y CA -0.270 57.843 58.100 0.021 0.000 1.283 240 Y CB 0.794 39.264 38.460 0.016 0.000 1.138 240 Y HN -0.178 nan 8.280 nan 0.000 0.522 241 K N 1.026 121.520 120.400 0.156 0.000 2.378 241 K HA 0.522 4.842 4.320 0.001 0.000 0.252 241 K C -0.771 175.879 176.600 0.083 0.000 0.931 241 K CA -0.458 55.895 56.287 0.110 0.000 0.794 241 K CB 1.535 34.097 32.500 0.104 0.000 1.181 241 K HN 0.040 nan 8.250 nan 0.000 0.425 242 T N 2.008 116.599 114.554 0.062 0.000 2.896 242 T HA 0.673 5.024 4.350 0.001 0.000 0.297 242 T C -0.146 174.569 174.700 0.026 0.000 1.108 242 T CA -0.888 61.226 62.100 0.023 0.000 1.004 242 T CB 0.817 69.675 68.868 -0.017 0.000 1.159 242 T HN 0.667 nan 8.240 nan 0.000 0.499 243 I N -1.791 118.800 120.570 0.035 0.000 3.457 243 I HA 0.780 4.951 4.170 0.001 0.000 0.307 243 I C -1.436 174.699 176.117 0.031 0.000 1.138 243 I CA -1.543 59.785 61.300 0.046 0.000 0.974 243 I CB 2.145 40.191 38.000 0.078 0.000 1.324 243 I HN 0.355 nan 8.210 nan 0.000 0.485 244 K N 2.526 122.939 120.400 0.021 0.000 2.323 244 K HA 0.637 4.958 4.320 0.001 0.000 0.259 244 K C -1.050 175.549 176.600 -0.002 0.000 0.947 244 K CA -0.506 55.784 56.287 0.005 0.000 0.819 244 K CB 2.215 34.712 32.500 -0.005 0.000 1.109 244 K HN 0.652 nan 8.250 nan 0.000 0.429 245 V N -0.161 119.746 119.914 -0.011 0.000 2.925 245 V HA 0.602 4.723 4.120 0.001 0.000 0.311 245 V C -2.713 173.358 176.094 -0.037 0.000 1.104 245 V CA -2.688 59.583 62.300 -0.049 0.000 0.954 245 V CB 2.094 33.834 31.823 -0.138 0.000 1.022 245 V HN 0.475 nan 8.190 nan 0.000 0.427 246 P HA 0.172 nan 4.420 nan 0.000 0.262 246 P C -0.798 176.487 177.300 -0.024 0.000 1.199 246 P CA 0.336 63.425 63.100 -0.019 0.000 0.763 246 P CB 0.561 32.248 31.700 -0.020 0.000 0.790 247 M N 5.540 125.152 119.600 0.020 0.000 2.027 247 M HA 0.314 4.794 4.480 0.001 0.000 0.329 247 M C -0.277 176.082 176.300 0.099 0.000 0.971 247 M CA -0.624 54.708 55.300 0.053 0.000 0.933 247 M CB 0.389 33.058 32.600 0.114 0.000 1.392 247 M HN 0.195 nan 8.290 nan 0.000 0.394 248 M N 3.531 123.118 119.600 -0.021 0.000 2.250 248 M HA 0.088 4.568 4.480 0.001 0.000 0.337 248 M C -0.967 175.339 176.300 0.010 0.000 1.161 248 M CA 0.667 55.911 55.300 -0.094 0.000 1.088 248 M CB 0.318 32.617 32.600 -0.500 0.000 1.639 248 M HN 0.639 nan 8.290 nan 0.000 0.447 249 Y N 1.215 121.523 120.300 0.013 0.000 2.446 249 Y HA 0.722 5.273 4.550 0.001 0.000 0.345 249 Y C -0.330 175.644 175.900 0.125 0.000 0.984 249 Y CA -0.614 57.458 58.100 -0.047 0.000 1.058 249 Y CB 1.887 40.325 38.460 -0.035 0.000 1.220 249 Y HN 0.657 nan 8.280 nan 0.000 0.455 250 G N 2.590 110.898 108.800 -0.819 0.000 2.746 250 G HA2 0.714 4.675 3.960 0.001 0.000 0.297 250 G HA3 0.714 4.675 3.960 0.001 0.000 0.297 250 G C -2.063 172.354 174.900 -0.805 0.000 1.426 250 G CA -0.369 44.369 45.100 -0.603 0.000 0.989 250 G HN 0.946 nan 8.290 nan 0.000 0.520 251 A N -0.029 122.506 122.820 -0.475 0.000 2.437 251 A HA 1.121 5.442 4.320 0.001 0.000 0.292 251 A C 0.540 178.047 177.584 -0.128 0.000 1.173 251 A CA 0.187 52.085 52.037 -0.232 0.000 0.785 251 A CB 1.552 20.446 19.000 -0.177 0.000 1.351 251 A HN 2.690 nan 8.150 nan 0.000 0.431 252 G N -0.319 108.429 108.800 -0.087 0.000 2.337 252 G HA2 0.133 4.094 3.960 0.001 0.000 0.197 252 G HA3 0.133 4.094 3.960 0.001 0.000 0.197 252 G C -0.924 173.851 174.900 -0.207 0.000 1.238 252 G CA -0.353 44.631 45.100 -0.193 0.000 1.119 252 G HN 0.803 nan 8.290 nan 0.000 0.514 253 K N 0.049 120.228 120.400 -0.369 0.000 2.248 253 K HA 0.693 5.014 4.320 0.001 0.000 0.281 253 K C -0.976 175.292 176.600 -0.552 0.000 1.054 253 K CA 0.016 56.122 56.287 -0.302 0.000 0.903 253 K CB 0.547 32.916 32.500 -0.218 0.000 1.077 253 K HN 0.323 nan 8.250 nan 0.000 0.474 254 F N 0.843 120.723 119.950 -0.117 0.000 2.588 254 F HA 0.581 5.108 4.527 0.001 0.000 0.314 254 F C -0.045 175.717 175.800 -0.065 0.000 1.069 254 F CA -1.168 56.763 58.000 -0.114 0.000 0.931 254 F CB 1.840 40.752 39.000 -0.145 0.000 1.260 254 F HN 0.394 nan 8.300 nan 0.000 0.465 255 A N 1.607 124.517 122.820 0.151 0.000 2.290 255 A HA 0.790 5.111 4.320 0.001 0.000 0.310 255 A C -0.479 177.168 177.584 0.105 0.000 1.202 255 A CA -0.122 51.976 52.037 0.103 0.000 0.837 255 A CB 0.511 19.560 19.000 0.083 0.000 1.139 255 A HN 0.861 nan 8.150 nan 0.000 0.509 256 S N 0.819 116.572 115.700 0.089 0.000 2.656 256 S HA 0.890 5.361 4.470 0.001 0.000 0.273 256 S C -0.582 174.068 174.600 0.084 0.000 1.168 256 S CA -0.100 58.145 58.200 0.076 0.000 0.817 256 S CB 1.754 64.997 63.200 0.072 0.000 1.146 256 S HN 1.737 nan 8.310 nan 0.000 0.475 257 T N 0.174 114.774 114.554 0.077 0.000 2.957 257 T HA 0.561 4.911 4.350 0.001 0.000 0.336 257 T C -2.394 172.360 174.700 0.090 0.000 1.462 257 T CA -0.529 61.624 62.100 0.089 0.000 1.073 257 T CB 1.201 70.108 68.868 0.066 0.000 1.319 257 T HN 0.875 nan 8.240 nan 0.000 0.485 258 F N 4.242 124.164 119.950 -0.047 0.000 2.403 258 F HA 0.432 4.959 4.527 0.001 0.000 0.355 258 F C -0.041 175.710 175.800 -0.083 0.000 1.119 258 F CA -0.967 56.947 58.000 -0.143 0.000 1.007 258 F CB 1.019 39.910 39.000 -0.182 0.000 1.194 258 F HN 0.549 nan 8.300 nan 0.000 0.443 259 D N 6.154 126.218 120.400 -0.560 0.000 2.359 259 D HA 0.031 4.671 4.640 0.001 0.000 0.250 259 D C 0.710 176.714 176.300 -0.493 0.000 1.264 259 D CA 0.220 54.050 54.000 -0.283 0.000 0.911 259 D CB 0.983 41.815 40.800 0.054 0.000 1.056 259 D HN 0.699 nan 8.370 nan 0.000 0.499 260 K N 2.769 123.053 120.400 -0.192 0.000 2.362 260 K HA -0.135 4.186 4.320 0.001 0.000 0.200 260 K C 1.541 178.054 176.600 -0.145 0.000 1.046 260 K CA 0.317 56.571 56.287 -0.055 0.000 0.952 260 K CB 0.212 32.773 32.500 0.102 0.000 0.753 260 K HN 0.289 nan 8.250 nan 0.000 0.466 261 N N 0.669 119.212 118.700 -0.260 0.000 2.083 261 N HA -0.103 4.638 4.740 0.001 0.000 0.190 261 N C 1.098 176.306 175.510 -0.503 0.000 1.047 261 N CA 1.531 54.309 53.050 -0.453 0.000 0.845 261 N CB -0.137 37.912 38.487 -0.731 0.000 1.025 261 N HN 0.064 nan 8.380 nan 0.000 0.428 262 F N 0.504 120.359 119.950 -0.158 0.000 2.789 262 F HA 0.357 4.885 4.527 0.001 0.000 0.300 262 F C 0.371 176.055 175.800 -0.194 0.000 1.132 262 F CA -0.150 57.748 58.000 -0.169 0.000 1.404 262 F CB 0.154 39.076 39.000 -0.131 0.000 1.114 262 F HN -0.131 nan 8.300 nan 0.000 0.584 263 R N 0.466 120.840 120.500 -0.210 0.000 3.144 263 R HA -0.175 4.166 4.340 0.001 0.000 0.255 263 R C -0.981 175.059 176.300 -0.433 0.000 0.949 263 R CA 0.620 56.504 56.100 -0.360 0.000 0.649 263 R CB -2.808 27.499 30.300 0.012 0.000 1.229 263 R HN 0.481 nan 8.270 nan 0.000 0.440 264 C N -1.585 117.225 119.300 -0.817 0.000 2.994 264 C HA 0.624 5.084 4.460 0.001 0.000 0.305 264 C C 0.328 174.963 174.990 -0.592 0.000 1.251 264 C CA -1.192 57.546 59.018 -0.466 0.000 1.478 264 C CB 2.202 29.824 27.740 -0.196 0.000 1.922 264 C HN 0.478 nan 8.230 nan 0.000 0.472 265 H N 0.491 119.530 119.070 -0.051 0.000 2.525 265 H HA 0.604 5.161 4.556 0.001 0.000 0.339 265 H C -0.572 174.659 175.328 -0.162 0.000 1.109 265 H CA 0.118 56.172 56.048 0.010 0.000 1.352 265 H CB 1.784 31.617 29.762 0.119 0.000 1.461 265 H HN 0.644 nan 8.280 nan 0.000 0.533 266 V N 5.017 124.871 119.914 -0.100 0.000 2.444 266 V HA 0.154 4.274 4.120 0.001 0.000 0.294 266 V C -0.492 175.573 176.094 -0.048 0.000 1.022 266 V CA -0.711 61.463 62.300 -0.211 0.000 0.850 266 V CB 1.888 33.353 31.823 -0.596 0.000 0.992 266 V HN 0.377 nan 8.190 nan 0.000 0.426 267 L N 5.213 126.436 121.223 -0.001 0.000 2.385 267 L HA 0.607 4.948 4.340 0.001 0.000 0.273 267 L C -0.377 176.517 176.870 0.041 0.000 0.990 267 L CA -0.434 54.406 54.840 -0.000 0.000 0.821 267 L CB 1.837 43.848 42.059 -0.081 0.000 1.279 267 L HN 0.531 nan 8.230 nan 0.000 0.412 268 K N 6.145 126.588 120.400 0.071 0.000 2.264 268 K HA 0.482 4.802 4.320 0.001 0.000 0.277 268 K C -1.196 175.451 176.600 0.079 0.000 1.067 268 K CA -0.336 56.014 56.287 0.104 0.000 0.900 268 K CB 0.801 33.377 32.500 0.128 0.000 1.124 268 K HN 0.587 nan 8.250 nan 0.000 0.469 269 L N 6.451 127.691 121.223 0.028 0.000 2.283 269 L HA 0.322 4.662 4.340 0.001 0.000 0.281 269 L C -2.319 174.560 176.870 0.016 0.000 1.033 269 L CA -2.291 52.541 54.840 -0.013 0.000 0.848 269 L CB 1.005 42.949 42.059 -0.191 0.000 1.226 269 L HN 0.276 nan 8.230 nan 0.000 0.429 270 P HA 0.160 nan 4.420 nan 0.000 0.276 270 P C -0.963 176.384 177.300 0.079 0.000 1.235 270 P CA 0.072 63.190 63.100 0.030 0.000 0.772 270 P CB 0.473 32.180 31.700 0.010 0.000 0.871 271 Y N 0.525 120.905 120.300 0.133 0.000 2.496 271 Y HA 0.311 4.861 4.550 0.001 0.000 0.325 271 Y C 1.295 177.210 175.900 0.025 0.000 1.271 271 Y CA -0.301 57.834 58.100 0.059 0.000 1.368 271 Y CB 0.809 39.280 38.460 0.019 0.000 1.415 271 Y HN 0.289 nan 8.280 nan 0.000 0.527 272 Q N -0.087 119.835 119.800 0.204 0.000 2.256 272 Q HA 0.443 4.784 4.340 0.001 0.000 0.254 272 Q C 0.196 176.238 176.000 0.069 0.000 0.916 272 Q CA 0.349 56.208 55.803 0.093 0.000 0.932 272 Q CB 1.215 29.982 28.738 0.048 0.000 1.207 272 Q HN 0.975 nan 8.270 nan 0.000 0.426 273 G N 2.670 111.497 108.800 0.045 0.000 2.141 273 G HA2 -0.242 3.719 3.960 0.001 0.000 0.164 273 G HA3 -0.242 3.719 3.960 0.001 0.000 0.164 273 G C -0.131 174.782 174.900 0.021 0.000 1.009 273 G CA -0.353 44.763 45.100 0.027 0.000 0.677 273 G HN 0.804 nan 8.290 nan 0.000 0.508 274 N N -1.489 117.227 118.700 0.027 0.000 2.738 274 N HA -0.008 4.733 4.740 0.001 0.000 0.249 274 N C 0.260 175.758 175.510 -0.021 0.000 1.047 274 N CA 1.680 54.735 53.050 0.007 0.000 0.707 274 N CB -1.192 37.297 38.487 0.004 0.000 0.937 274 N HN 1.869 nan 8.380 nan 0.000 0.545 275 A N -0.588 122.239 122.820 0.012 0.000 2.355 275 A HA 0.867 5.188 4.320 0.001 0.000 0.324 275 A C 0.250 177.845 177.584 0.019 0.000 1.117 275 A CA -0.235 51.786 52.037 -0.026 0.000 0.785 275 A CB 1.540 20.547 19.000 0.012 0.000 1.254 275 A HN 0.098 nan 8.150 nan 0.000 0.453 276 T N 1.403 115.838 114.554 -0.199 0.000 2.896 276 T HA 0.608 4.958 4.350 0.001 0.000 0.297 276 T C -0.683 173.994 174.700 -0.039 0.000 1.108 276 T CA -0.355 61.640 62.100 -0.175 0.000 1.004 276 T CB 1.497 70.144 68.868 -0.369 0.000 1.159 276 T HN 0.772 nan 8.240 nan 0.000 0.499 277 M N 3.139 122.798 119.600 0.099 0.000 2.134 277 M HA 0.561 5.041 4.480 0.001 0.000 0.310 277 M C -1.800 174.668 176.300 0.279 0.000 0.966 277 M CA -0.683 54.775 55.300 0.263 0.000 0.922 277 M CB 0.568 33.343 32.600 0.291 0.000 1.537 277 M HN 0.454 nan 8.290 nan 0.000 0.424 278 L N 5.662 127.125 121.223 0.399 0.000 2.290 278 L HA 0.512 4.852 4.340 0.001 0.000 0.284 278 L C -0.922 176.180 176.870 0.387 0.000 1.078 278 L CA -0.787 54.270 54.840 0.362 0.000 0.815 278 L CB 1.501 43.808 42.059 0.414 0.000 1.162 278 L HN 0.515 nan 8.230 nan 0.000 0.435 279 V N 5.082 125.165 119.914 0.281 0.000 2.357 279 V HA 0.299 4.419 4.120 0.001 0.000 0.284 279 V C 0.001 176.243 176.094 0.247 0.000 1.018 279 V CA -0.607 61.902 62.300 0.350 0.000 0.841 279 V CB 1.928 33.891 31.823 0.234 0.000 0.991 279 V HN 0.386 nan 8.190 nan 0.000 0.437 280 V N 6.681 126.794 119.914 0.332 0.000 2.347 280 V HA 0.465 4.586 4.120 0.001 0.000 0.280 280 V C -0.386 175.875 176.094 0.278 0.000 1.021 280 V CA -0.482 61.935 62.300 0.195 0.000 0.847 280 V CB 1.470 33.398 31.823 0.175 0.000 0.990 280 V HN 0.640 nan 8.190 nan 0.000 0.444 281 L N 6.594 127.935 121.223 0.196 0.000 2.345 281 L HA 0.564 4.905 4.340 0.001 0.000 0.274 281 L C -0.022 176.977 176.870 0.215 0.000 0.999 281 L CA -0.169 54.814 54.840 0.238 0.000 0.849 281 L CB 1.373 43.558 42.059 0.209 0.000 1.220 281 L HN 0.508 nan 8.230 nan 0.000 0.422 282 M N 2.129 121.849 119.600 0.200 0.000 2.250 282 M HA 0.099 4.579 4.480 0.001 0.000 0.325 282 M C 0.748 177.161 176.300 0.189 0.000 1.084 282 M CA 0.450 55.844 55.300 0.156 0.000 1.161 282 M CB 0.151 32.853 32.600 0.170 0.000 1.481 282 M HN 0.630 nan 8.290 nan 0.000 0.449 283 E N 1.301 121.606 120.200 0.176 0.000 2.478 283 E HA -0.099 4.251 4.350 0.001 0.000 0.262 283 E C 0.996 177.678 176.600 0.137 0.000 1.243 283 E CA -0.084 56.441 56.400 0.208 0.000 1.039 283 E CB 0.682 30.503 29.700 0.203 0.000 0.983 283 E HN 0.364 nan 8.360 nan 0.000 0.479 284 K N 0.955 121.414 120.400 0.099 0.000 2.032 284 K HA -0.182 4.139 4.320 0.001 0.000 0.209 284 K C 2.053 178.664 176.600 0.017 0.000 1.048 284 K CA 1.773 58.079 56.287 0.033 0.000 0.927 284 K CB -0.209 32.286 32.500 -0.008 0.000 0.712 284 K HN 0.573 nan 8.250 nan 0.000 0.441 285 M N 0.173 119.790 119.600 0.028 0.000 2.062 285 M HA -0.050 4.430 4.480 0.001 0.000 0.259 285 M C 1.401 177.728 176.300 0.045 0.000 1.076 285 M CA 1.110 56.423 55.300 0.022 0.000 1.122 285 M CB -0.825 31.789 32.600 0.022 0.000 1.312 285 M HN 0.076 nan 8.290 nan 0.000 0.412 286 G N 2.214 111.052 108.800 0.062 0.000 2.568 286 G HA2 0.033 3.994 3.960 0.001 0.000 0.231 286 G HA3 0.033 3.994 3.960 0.001 0.000 0.231 286 G C -0.657 174.298 174.900 0.092 0.000 1.261 286 G CA -0.383 44.760 45.100 0.071 0.000 0.855 286 G HN 0.529 nan 8.290 nan 0.000 0.576 287 D N -0.057 120.384 120.400 0.069 0.000 2.210 287 D HA 0.058 4.699 4.640 0.001 0.000 0.249 287 D C 1.283 177.617 176.300 0.057 0.000 1.062 287 D CA -0.592 53.439 54.000 0.051 0.000 0.891 287 D CB 0.644 41.413 40.800 -0.050 0.000 1.186 287 D HN 0.637 nan 8.370 nan 0.000 0.432 288 H N 1.574 120.716 119.070 0.120 0.000 2.462 288 H HA -0.034 4.523 4.556 0.001 0.000 0.292 288 H C 1.714 177.183 175.328 0.236 0.000 1.049 288 H CA 0.376 56.545 56.048 0.202 0.000 1.334 288 H CB -0.210 29.677 29.762 0.207 0.000 1.404 288 H HN 0.369 nan 8.280 nan 0.000 0.544 289 L N 0.604 121.638 121.223 -0.314 0.000 2.201 289 L HA -0.023 4.317 4.340 0.001 0.000 0.212 289 L C 2.974 179.822 176.870 -0.036 0.000 1.105 289 L CA 0.760 55.517 54.840 -0.140 0.000 0.775 289 L CB -0.466 41.449 42.059 -0.240 0.000 0.913 289 L HN 0.326 nan 8.230 nan 0.000 0.440 290 A N 0.138 122.944 122.820 -0.023 0.000 1.898 290 A HA -0.178 4.142 4.320 0.001 0.000 0.216 290 A C 2.179 179.789 177.584 0.044 0.000 1.181 290 A CA 1.135 53.189 52.037 0.027 0.000 0.620 290 A CB -0.550 18.479 19.000 0.048 0.000 0.819 290 A HN 0.285 nan 8.150 nan 0.000 0.442 291 L N 0.617 121.838 121.223 -0.005 0.000 2.187 291 L HA -0.164 4.176 4.340 0.001 0.000 0.213 291 L C 2.109 178.881 176.870 -0.163 0.000 1.100 291 L CA 2.054 56.830 54.840 -0.106 0.000 0.765 291 L CB -0.732 41.257 42.059 -0.117 0.000 0.904 291 L HN 0.534 nan 8.230 nan 0.000 0.437 292 E N -0.765 119.342 120.200 -0.155 0.000 2.118 292 E HA -0.251 4.099 4.350 0.001 0.000 0.195 292 E C 1.523 178.020 176.600 -0.172 0.000 0.992 292 E CA 1.347 57.633 56.400 -0.190 0.000 0.804 292 E CB -0.186 29.465 29.700 -0.082 0.000 0.741 292 E HN 0.535 nan 8.360 nan 0.000 0.458 293 D N -0.495 119.825 120.400 -0.134 0.000 2.310 293 D HA -0.116 4.524 4.640 0.001 0.000 0.212 293 D C 0.807 176.871 176.300 -0.393 0.000 0.965 293 D CA 0.968 54.827 54.000 -0.235 0.000 0.879 293 D CB -0.010 40.639 40.800 -0.252 0.000 0.921 293 D HN 0.299 nan 8.370 nan 0.000 0.510 294 Y N -0.353 119.778 120.300 -0.281 0.000 2.467 294 Y HA 0.283 4.834 4.550 0.001 0.000 0.250 294 Y C 0.499 176.138 175.900 -0.435 0.000 1.155 294 Y CA -0.345 57.545 58.100 -0.350 0.000 1.249 294 Y CB 0.442 38.567 38.460 -0.559 0.000 1.146 294 Y HN -0.188 nan 8.280 nan 0.000 0.524 295 L N 1.366 122.362 121.223 -0.379 0.000 2.456 295 L HA 0.137 4.478 4.340 0.001 0.000 0.277 295 L C 0.463 176.956 176.870 -0.627 0.000 1.124 295 L CA 0.496 54.936 54.840 -0.667 0.000 0.880 295 L CB 0.315 41.784 42.059 -0.983 0.000 1.192 295 L HN 0.050 nan 8.230 nan 0.000 0.463 296 T N 0.598 114.862 114.554 -0.483 0.000 2.906 296 T HA 0.200 4.550 4.350 0.001 0.000 0.295 296 T C 1.023 175.668 174.700 -0.093 0.000 1.075 296 T CA -0.427 61.568 62.100 -0.176 0.000 1.005 296 T CB 1.932 70.740 68.868 -0.100 0.000 1.136 296 T HN 0.562 nan 8.240 nan 0.000 0.498 297 T N 2.155 116.782 114.554 0.121 0.000 2.833 297 T HA -0.083 4.268 4.350 0.001 0.000 0.269 297 T C 1.031 175.701 174.700 -0.050 0.000 1.054 297 T CA 2.141 64.302 62.100 0.102 0.000 1.135 297 T CB -0.428 68.490 68.868 0.084 0.000 0.869 297 T HN 0.666 nan 8.240 nan 0.000 0.466 298 D N 0.886 121.242 120.400 -0.073 0.000 2.117 298 D HA -0.023 4.618 4.640 0.001 0.000 0.197 298 D C 1.999 178.172 176.300 -0.213 0.000 0.987 298 D CA 0.491 54.428 54.000 -0.106 0.000 0.829 298 D CB -0.302 40.457 40.800 -0.069 0.000 0.961 298 D HN 0.210 nan 8.370 nan 0.000 0.460 299 L N 0.671 121.705 121.223 -0.315 0.000 1.994 299 L HA -0.172 4.169 4.340 0.001 0.000 0.208 299 L C 2.129 178.413 176.870 -0.976 0.000 1.071 299 L CA 1.221 55.710 54.840 -0.586 0.000 0.745 299 L CB -0.308 41.356 42.059 -0.658 0.000 0.892 299 L HN 0.011 nan 8.230 nan 0.000 0.431 300 V N 1.047 120.496 119.914 -0.775 0.000 2.324 300 V HA -0.325 3.795 4.120 0.001 0.000 0.250 300 V C 2.504 178.391 176.094 -0.345 0.000 1.060 300 V CA 2.354 64.301 62.300 -0.589 0.000 1.042 300 V CB -0.856 30.919 31.823 -0.080 0.000 0.650 300 V HN 0.680 nan 8.190 nan 0.000 0.450 301 E N 0.750 120.813 120.200 -0.229 0.000 2.299 301 E HA -0.149 4.201 4.350 0.001 0.000 0.193 301 E C 1.995 178.561 176.600 -0.057 0.000 0.998 301 E CA 1.275 57.621 56.400 -0.090 0.000 0.851 301 E CB -0.523 29.136 29.700 -0.069 0.000 0.795 301 E HN 0.718 nan 8.360 nan 0.000 0.492 302 T N -0.779 113.689 114.554 -0.144 0.000 2.904 302 T HA -0.115 4.236 4.350 0.001 0.000 0.267 302 T C 1.455 176.203 174.700 0.080 0.000 1.059 302 T CA 0.837 62.903 62.100 -0.057 0.000 1.137 302 T CB -0.532 68.274 68.868 -0.103 0.000 0.879 302 T HN 0.589 nan 8.240 nan 0.000 0.467 303 W N 0.323 121.639 121.300 0.027 0.000 3.220 303 W HA 0.581 5.241 4.660 0.001 0.000 0.328 303 W C 1.080 177.627 176.519 0.047 0.000 1.205 303 W CA -1.648 55.718 57.345 0.035 0.000 1.773 303 W CB -0.899 28.581 29.460 0.032 0.000 1.086 303 W HN 0.158 nan 8.180 nan 0.000 0.622 304 L N 1.632 123.106 121.223 0.419 0.000 2.209 304 L HA 0.016 4.356 4.340 0.001 0.000 0.207 304 L C 2.924 179.903 176.870 0.180 0.000 1.094 304 L CA 1.461 56.469 54.840 0.280 0.000 0.790 304 L CB -0.233 41.933 42.059 0.178 0.000 0.932 304 L HN 0.086 nan 8.230 nan 0.000 0.447 305 R N -1.236 119.351 120.500 0.145 0.000 2.161 305 R HA -0.004 4.336 4.340 0.001 0.000 0.213 305 R C 1.064 177.428 176.300 0.106 0.000 1.055 305 R CA 0.804 56.965 56.100 0.102 0.000 0.996 305 R CB -0.293 30.050 30.300 0.070 0.000 0.901 305 R HN 0.192 nan 8.270 nan 0.000 0.456 306 N N 0.509 119.291 118.700 0.137 0.000 2.449 306 N HA 0.058 4.799 4.740 0.001 0.000 0.191 306 N C -0.198 175.384 175.510 0.120 0.000 1.161 306 N CA 0.310 53.435 53.050 0.124 0.000 0.863 306 N CB 0.140 38.712 38.487 0.143 0.000 0.980 306 N HN 0.182 nan 8.380 nan 0.000 0.458 307 M N 1.395 121.070 119.600 0.126 0.000 2.251 307 M HA 0.089 4.570 4.480 0.001 0.000 0.343 307 M C 0.647 176.998 176.300 0.086 0.000 1.245 307 M CA 0.340 55.705 55.300 0.109 0.000 1.061 307 M CB -0.479 32.192 32.600 0.120 0.000 1.723 307 M HN 0.078 nan 8.290 nan 0.000 0.449 308 K N 2.335 122.782 120.400 0.078 0.000 2.578 308 K HA 0.576 4.896 4.320 0.001 0.000 0.250 308 K C -0.436 176.199 176.600 0.057 0.000 0.955 308 K CA -0.756 55.568 56.287 0.062 0.000 0.825 308 K CB 0.694 33.230 32.500 0.060 0.000 1.151 308 K HN 0.710 nan 8.250 nan 0.000 0.432 309 T N 3.054 117.634 114.554 0.043 0.000 2.832 309 T HA 0.604 4.955 4.350 0.001 0.000 0.296 309 T C 0.240 174.952 174.700 0.020 0.000 0.968 309 T CA -0.343 61.775 62.100 0.030 0.000 1.107 309 T CB 0.108 68.980 68.868 0.007 0.000 0.916 309 T HN 0.797 nan 8.240 nan 0.000 0.517 310 R N 1.971 122.485 120.500 0.024 0.000 2.741 310 R HA 0.326 4.666 4.340 0.001 0.000 0.274 310 R C -1.673 174.638 176.300 0.020 0.000 1.029 310 R CA -0.958 55.152 56.100 0.017 0.000 0.880 310 R CB 1.034 31.351 30.300 0.028 0.000 1.264 310 R HN 0.495 nan 8.270 nan 0.000 0.465 311 N N 0.667 119.373 118.700 0.010 0.000 2.488 311 N HA 0.440 5.181 4.740 0.001 0.000 0.274 311 N C -0.722 174.810 175.510 0.036 0.000 1.111 311 N CA -0.235 52.820 53.050 0.010 0.000 0.974 311 N CB 0.759 39.240 38.487 -0.009 0.000 1.089 311 N HN 0.493 nan 8.380 nan 0.000 0.465 312 M N -0.554 119.087 119.600 0.068 0.000 2.732 312 M HA 0.439 4.920 4.480 0.001 0.000 0.272 312 M C -1.682 174.611 176.300 -0.011 0.000 1.203 312 M CA -0.973 54.348 55.300 0.035 0.000 0.841 312 M CB 1.793 34.404 32.600 0.018 0.000 1.685 312 M HN 0.192 nan 8.290 nan 0.000 0.492 313 E N 0.950 121.101 120.200 -0.081 0.000 2.231 313 E HA 0.714 5.064 4.350 0.001 0.000 0.277 313 E C -1.322 175.066 176.600 -0.353 0.000 0.999 313 E CA -1.068 55.196 56.400 -0.227 0.000 0.827 313 E CB 2.875 32.548 29.700 -0.045 0.000 1.101 313 E HN 0.451 nan 8.360 nan 0.000 0.393 314 V N 3.417 122.947 119.914 -0.640 0.000 2.623 314 V HA 0.339 4.460 4.120 0.001 0.000 0.304 314 V C -1.202 174.569 176.094 -0.538 0.000 1.054 314 V CA -0.803 61.178 62.300 -0.531 0.000 0.882 314 V CB 1.035 32.404 31.823 -0.757 0.000 1.002 314 V HN 0.539 nan 8.190 nan 0.000 0.424 315 F N 4.941 124.846 119.950 -0.075 0.000 2.427 315 F HA 0.700 5.227 4.527 0.001 0.000 0.346 315 F C -0.455 175.356 175.800 0.017 0.000 1.120 315 F CA -0.487 57.524 58.000 0.019 0.000 1.033 315 F CB 1.559 40.602 39.000 0.072 0.000 1.126 315 F HN 0.400 nan 8.300 nan 0.000 0.462 316 F N 5.290 125.169 119.950 -0.118 0.000 2.561 316 F HA 0.579 5.107 4.527 0.001 0.000 0.313 316 F C -2.815 172.865 175.800 -0.199 0.000 1.126 316 F CA -3.039 54.817 58.000 -0.239 0.000 0.918 316 F CB 2.233 40.981 39.000 -0.420 0.000 1.199 316 F HN 0.154 nan 8.300 nan 0.000 0.444 317 P HA 0.227 nan 4.420 nan 0.000 0.286 317 P C -1.210 175.976 177.300 -0.190 0.000 1.269 317 P CA -0.496 62.408 63.100 -0.326 0.000 0.787 317 P CB 0.791 32.254 31.700 -0.394 0.000 0.920 318 K N 3.391 123.729 120.400 -0.102 0.000 2.469 318 K HA 0.308 4.629 4.320 0.001 0.000 0.274 318 K C 0.163 176.802 176.600 0.065 0.000 0.983 318 K CA 0.763 57.016 56.287 -0.057 0.000 0.974 318 K CB -0.080 32.389 32.500 -0.053 0.000 0.913 318 K HN 0.537 nan 8.250 nan 0.000 0.493 319 F N -1.228 118.674 119.950 -0.079 0.000 2.877 319 F HA 0.527 5.054 4.527 0.001 0.000 0.319 319 F C -1.625 174.155 175.800 -0.033 0.000 1.174 319 F CA -1.346 56.608 58.000 -0.078 0.000 0.903 319 F CB 1.460 40.394 39.000 -0.111 0.000 1.357 319 F HN 0.308 nan 8.300 nan 0.000 0.472 320 K N 2.421 122.957 120.400 0.227 0.000 2.690 320 K HA 0.495 4.816 4.320 0.001 0.000 0.264 320 K C -2.420 174.312 176.600 0.220 0.000 1.040 320 K CA -0.465 55.891 56.287 0.115 0.000 0.946 320 K CB 1.277 33.793 32.500 0.027 0.000 1.268 320 K HN 0.846 nan 8.250 nan 0.000 0.473 321 L N 3.122 124.518 121.223 0.289 0.000 2.289 321 L HA 0.475 4.816 4.340 0.001 0.000 0.285 321 L C -0.492 176.507 176.870 0.215 0.000 1.049 321 L CA -0.718 54.282 54.840 0.266 0.000 0.804 321 L CB 1.313 43.591 42.059 0.366 0.000 1.195 321 L HN 0.634 nan 8.230 nan 0.000 0.428 322 D N 3.383 123.884 120.400 0.168 0.000 2.686 322 D HA 0.404 5.044 4.640 0.001 0.000 0.249 322 D C -1.185 175.187 176.300 0.121 0.000 1.260 322 D CA -0.248 53.842 54.000 0.150 0.000 0.910 322 D CB 1.741 42.600 40.800 0.100 0.000 1.323 322 D HN 0.534 nan 8.370 nan 0.000 0.561 323 Q N 1.256 121.149 119.800 0.155 0.000 2.340 323 Q HA 0.640 4.980 4.340 0.001 0.000 0.276 323 Q C -0.753 175.293 176.000 0.076 0.000 1.048 323 Q CA -0.984 54.861 55.803 0.070 0.000 0.832 323 Q CB 2.260 31.075 28.738 0.129 0.000 1.373 323 Q HN 0.424 nan 8.270 nan 0.000 0.409 324 K N 1.558 121.906 120.400 -0.087 0.000 2.292 324 K HA 0.670 4.991 4.320 0.001 0.000 0.257 324 K C -1.799 174.685 176.600 -0.193 0.000 0.940 324 K CA -0.427 55.837 56.287 -0.039 0.000 0.811 324 K CB 1.110 33.575 32.500 -0.059 0.000 1.120 324 K HN 0.522 nan 8.250 nan 0.000 0.428 325 Y N 1.080 121.388 120.300 0.014 0.000 2.409 325 Y HA 0.272 4.822 4.550 0.001 0.000 0.343 325 Y C 0.475 176.343 175.900 -0.052 0.000 0.973 325 Y CA -0.930 57.153 58.100 -0.029 0.000 1.064 325 Y CB 2.361 40.795 38.460 -0.045 0.000 1.207 325 Y HN 0.633 nan 8.280 nan 0.000 0.452 326 E N 4.859 125.076 120.200 0.028 0.000 1.842 326 E HA 0.026 4.376 4.350 0.001 0.000 0.278 326 E C 0.777 177.244 176.600 -0.222 0.000 1.171 326 E CA 0.066 56.408 56.400 -0.096 0.000 1.127 326 E CB 0.240 29.814 29.700 -0.211 0.000 1.100 326 E HN 0.773 nan 8.360 nan 0.000 0.456 327 M N 0.975 120.544 119.600 -0.052 0.000 2.144 327 M HA -0.217 4.263 4.480 0.001 0.000 0.260 327 M C 2.051 178.239 176.300 -0.187 0.000 1.067 327 M CA 1.590 56.847 55.300 -0.070 0.000 1.095 327 M CB -1.186 31.442 32.600 0.048 0.000 1.365 327 M HN 0.544 nan 8.290 nan 0.000 0.406 328 H N -0.449 118.473 119.070 -0.248 0.000 2.387 328 H HA -0.087 4.469 4.556 0.001 0.000 0.299 328 H C 1.443 176.440 175.328 -0.553 0.000 1.090 328 H CA 1.576 57.188 56.048 -0.727 0.000 1.332 328 H CB -0.835 28.280 29.762 -1.078 0.000 1.386 328 H HN 0.490 nan 8.280 nan 0.000 0.516 329 E N 0.892 120.596 120.200 -0.826 0.000 2.118 329 E HA -0.095 4.255 4.350 0.001 0.000 0.195 329 E C 2.587 179.046 176.600 -0.235 0.000 0.992 329 E CA 1.144 57.284 56.400 -0.433 0.000 0.804 329 E CB 0.053 29.511 29.700 -0.403 0.000 0.741 329 E HN 0.443 nan 8.360 nan 0.000 0.458 330 L N 0.395 121.485 121.223 -0.221 0.000 2.095 330 L HA -0.111 4.229 4.340 0.001 0.000 0.204 330 L C 2.363 179.185 176.870 -0.081 0.000 1.080 330 L CA 0.632 55.386 54.840 -0.143 0.000 0.759 330 L CB -0.218 41.735 42.059 -0.178 0.000 0.914 330 L HN 0.118 nan 8.230 nan 0.000 0.439 331 L N -0.638 120.557 121.223 -0.046 0.000 2.353 331 L HA -0.151 4.189 4.340 0.001 0.000 0.220 331 L C 2.735 179.690 176.870 0.141 0.000 1.133 331 L CA 0.790 55.694 54.840 0.107 0.000 0.798 331 L CB -0.455 41.758 42.059 0.256 0.000 0.922 331 L HN 0.234 nan 8.230 nan 0.000 0.445 332 R N -0.050 120.475 120.500 0.043 0.000 2.057 332 R HA -0.128 4.213 4.340 0.001 0.000 0.229 332 R C 2.202 178.534 176.300 0.053 0.000 1.136 332 R CA 1.263 57.410 56.100 0.078 0.000 0.952 332 R CB -0.264 30.045 30.300 0.015 0.000 0.848 332 R HN 0.476 nan 8.270 nan 0.000 0.430 333 Q N -0.071 119.734 119.800 0.009 0.000 2.291 333 Q HA -0.089 4.252 4.340 0.001 0.000 0.206 333 Q C 1.754 177.766 176.000 0.020 0.000 0.976 333 Q CA 1.113 56.919 55.803 0.004 0.000 0.875 333 Q CB 0.013 28.737 28.738 -0.024 0.000 0.927 333 Q HN 0.372 nan 8.270 nan 0.000 0.450 334 M N -1.531 118.094 119.600 0.041 0.000 2.502 334 M HA 0.116 4.597 4.480 0.001 0.000 0.243 334 M C 0.962 177.318 176.300 0.093 0.000 1.130 334 M CA 0.821 56.161 55.300 0.067 0.000 1.055 334 M CB 0.892 33.544 32.600 0.088 0.000 1.457 334 M HN 0.459 nan 8.290 nan 0.000 0.488 335 G N 0.964 109.820 108.800 0.093 0.000 2.380 335 G HA2 -0.155 3.806 3.960 0.001 0.000 0.197 335 G HA3 -0.155 3.806 3.960 0.001 0.000 0.197 335 G C 0.194 175.157 174.900 0.105 0.000 1.001 335 G CA -0.690 44.461 45.100 0.086 0.000 0.668 335 G HN 0.353 nan 8.290 nan 0.000 0.483 336 I N 2.243 122.904 120.570 0.152 0.000 2.357 336 I HA 0.307 4.478 4.170 0.001 0.000 0.300 336 I C 1.542 177.810 176.117 0.252 0.000 1.159 336 I CA 0.070 61.472 61.300 0.169 0.000 1.339 336 I CB 0.457 38.589 38.000 0.220 0.000 1.458 336 I HN 0.180 nan 8.210 nan 0.000 0.577 337 R N 3.308 123.899 120.500 0.152 0.000 2.243 337 R HA 0.155 4.496 4.340 0.001 0.000 0.193 337 R C 2.099 178.441 176.300 0.071 0.000 0.933 337 R CA -0.158 56.046 56.100 0.173 0.000 1.105 337 R CB 0.031 30.390 30.300 0.100 0.000 1.169 337 R HN 0.324 nan 8.270 nan 0.000 0.599 338 R N 1.485 121.977 120.500 -0.014 0.000 2.105 338 R HA -0.014 4.327 4.340 0.001 0.000 0.239 338 R C 1.951 178.156 176.300 -0.157 0.000 1.135 338 R CA 1.269 57.325 56.100 -0.074 0.000 0.967 338 R CB -0.243 30.039 30.300 -0.031 0.000 0.861 338 R HN 0.181 nan 8.270 nan 0.000 0.442 339 I N 0.034 120.440 120.570 -0.274 0.000 3.291 339 I HA -0.111 4.059 4.170 0.001 0.000 0.279 339 I C 0.001 175.807 176.117 -0.518 0.000 1.294 339 I CA 0.654 61.702 61.300 -0.420 0.000 1.428 339 I CB 0.230 37.903 38.000 -0.545 0.000 1.070 339 I HN 0.149 nan 8.210 nan 0.000 0.478 340 F N -0.244 119.669 119.950 -0.061 0.000 2.654 340 F HA 0.244 4.772 4.527 0.001 0.000 0.303 340 F C 1.024 176.748 175.800 -0.126 0.000 1.099 340 F CA -0.462 57.493 58.000 -0.075 0.000 1.270 340 F CB -0.163 38.824 39.000 -0.021 0.000 1.024 340 F HN -0.026 nan 8.300 nan 0.000 0.548 341 S N -1.110 114.541 115.700 -0.082 0.000 2.600 341 S HA 0.521 4.992 4.470 0.001 0.000 0.300 341 S C -2.121 172.268 174.600 -0.351 0.000 1.087 341 S CA -1.591 56.454 58.200 -0.258 0.000 0.965 341 S CB 2.287 65.234 63.200 -0.421 0.000 1.089 341 S HN -0.238 nan 8.310 nan 0.000 0.496 342 P HA -0.134 nan 4.420 nan 0.000 0.217 342 P C 0.378 177.620 177.300 -0.097 0.000 1.162 342 P CA 1.539 64.518 63.100 -0.203 0.000 0.901 342 P CB -0.280 31.373 31.700 -0.078 0.000 0.793 343 F N -1.430 118.518 119.950 -0.005 0.000 2.705 343 F HA 0.531 5.059 4.527 0.001 0.000 0.355 343 F C 0.745 176.534 175.800 -0.018 0.000 1.172 343 F CA -1.746 56.247 58.000 -0.010 0.000 1.332 343 F CB -1.503 37.493 39.000 -0.006 0.000 1.621 343 F HN -0.154 nan 8.300 nan 0.000 0.605 344 A N 0.190 123.010 122.820 -0.000 0.000 2.312 344 A HA 0.405 4.726 4.320 0.001 0.000 0.326 344 A C -0.289 177.291 177.584 -0.007 0.000 1.172 344 A CA -0.672 51.346 52.037 -0.032 0.000 0.821 344 A CB 0.665 19.605 19.000 -0.100 0.000 1.166 344 A HN 0.374 nan 8.150 nan 0.000 0.493 345 D N 3.115 123.508 120.400 -0.011 0.000 2.499 345 D HA 0.227 4.868 4.640 0.001 0.000 0.225 345 D C -0.249 176.040 176.300 -0.019 0.000 1.124 345 D CA -0.232 53.765 54.000 -0.005 0.000 0.938 345 D CB 0.609 41.411 40.800 0.002 0.000 1.014 345 D HN 0.270 nan 8.370 nan 0.000 0.517 346 L N 2.802 124.014 121.223 -0.019 0.000 2.783 346 L HA 0.039 4.379 4.340 0.001 0.000 0.236 346 L C 2.184 179.051 176.870 -0.005 0.000 1.225 346 L CA 0.153 54.982 54.840 -0.018 0.000 1.026 346 L CB -0.881 41.165 42.059 -0.021 0.000 1.314 346 L HN 0.281 nan 8.230 nan 0.000 0.489 347 S N 1.368 117.066 115.700 -0.003 0.000 2.380 347 S HA -0.305 4.166 4.470 0.001 0.000 0.229 347 S C 2.148 176.750 174.600 0.003 0.000 1.043 347 S CA 2.282 60.483 58.200 0.002 0.000 1.038 347 S CB 0.354 63.555 63.200 0.002 0.000 0.872 347 S HN 0.629 nan 8.310 nan 0.000 0.456 348 E N 0.951 121.151 120.200 0.001 0.000 2.077 348 E HA 0.044 4.395 4.350 0.001 0.000 0.193 348 E C 2.420 179.026 176.600 0.010 0.000 0.989 348 E CA 1.724 58.127 56.400 0.005 0.000 0.800 348 E CB -1.753 27.949 29.700 0.003 0.000 0.746 348 E HN 0.798 nan 8.360 nan 0.000 0.452 349 L N -0.460 120.769 121.223 0.010 0.000 1.961 349 L HA 0.575 4.915 4.340 0.001 0.000 0.209 349 L C 2.287 179.167 176.870 0.018 0.000 1.075 349 L CA 2.393 57.242 54.840 0.016 0.000 0.749 349 L CB -1.322 40.746 42.059 0.014 0.000 0.890 349 L HN 0.979 nan 8.230 nan 0.000 0.433 350 S N -1.881 113.829 115.700 0.017 0.000 2.746 350 S HA 0.703 5.173 4.470 0.001 0.000 0.273 350 S C 0.943 175.552 174.600 0.015 0.000 1.172 350 S CA 0.227 58.440 58.200 0.021 0.000 1.116 350 S CB 0.859 64.078 63.200 0.030 0.000 1.057 350 S HN 1.607 nan 8.310 nan 0.000 0.483 351 A N 2.076 124.905 122.820 0.014 0.000 2.076 351 A HA 0.342 4.662 4.320 0.001 0.000 0.220 351 A C 1.659 179.250 177.584 0.011 0.000 1.160 351 A CA 1.797 53.840 52.037 0.010 0.000 0.653 351 A CB -1.359 17.647 19.000 0.010 0.000 0.801 351 A HN 1.532 nan 8.150 nan 0.000 0.455 352 T N 0.783 115.346 114.554 0.014 0.000 2.778 352 T HA 0.404 4.755 4.350 0.001 0.000 0.282 352 T C 0.515 175.219 174.700 0.006 0.000 0.983 352 T CA 0.384 62.493 62.100 0.014 0.000 1.193 352 T CB -0.270 68.611 68.868 0.022 0.000 0.938 352 T HN 0.733 nan 8.240 nan 0.000 0.523 353 G N 1.798 110.601 108.800 0.005 0.000 2.655 353 G HA2 0.600 4.561 3.960 0.001 0.000 0.334 353 G HA3 0.600 4.561 3.960 0.001 0.000 0.334 353 G C 0.607 175.506 174.900 -0.002 0.000 1.099 353 G CA 0.466 45.568 45.100 0.002 0.000 1.075 353 G HN 1.056 nan 8.290 nan 0.000 0.463 354 R N 0.710 121.203 120.500 -0.012 0.000 2.450 354 R HA 0.709 5.049 4.340 0.001 0.000 0.149 354 R C 1.004 177.294 176.300 -0.016 0.000 1.895 354 R CA 1.057 57.146 56.100 -0.019 0.000 1.488 354 R CB -0.308 29.967 30.300 -0.041 0.000 1.316 354 R HN 1.238 nan 8.270 nan 0.000 0.474 355 N N 0.431 119.109 118.700 -0.037 0.000 2.666 355 N HA 0.478 5.219 4.740 0.001 0.000 0.253 355 N C -0.632 174.846 175.510 -0.054 0.000 1.621 355 N CA -0.015 53.016 53.050 -0.032 0.000 0.785 355 N CB 0.262 38.730 38.487 -0.031 0.000 1.332 355 N HN 0.523 nan 8.380 nan 0.000 0.514 356 L N 1.369 122.566 121.223 -0.043 0.000 2.416 356 L HA 0.513 4.854 4.340 0.001 0.000 0.272 356 L C 0.223 177.066 176.870 -0.045 0.000 1.161 356 L CA 0.313 55.126 54.840 -0.044 0.000 0.845 356 L CB 0.956 43.000 42.059 -0.024 0.000 1.119 356 L HN 0.756 nan 8.230 nan 0.000 0.464 357 Q N 2.658 122.428 119.800 -0.050 0.000 2.686 357 Q HA 0.269 4.610 4.340 0.001 0.000 0.266 357 Q C -1.594 174.384 176.000 -0.037 0.000 0.965 357 Q CA -1.105 54.664 55.803 -0.057 0.000 0.894 357 Q CB 0.938 29.635 28.738 -0.067 0.000 1.583 357 Q HN 0.274 nan 8.270 nan 0.000 0.405 358 V N 2.545 122.443 119.914 -0.027 0.000 2.557 358 V HA -0.021 4.099 4.120 0.001 0.000 0.301 358 V C 0.623 176.765 176.094 0.081 0.000 1.026 358 V CA 1.068 63.399 62.300 0.052 0.000 1.137 358 V CB 0.877 32.763 31.823 0.104 0.000 0.917 358 V HN 0.948 nan 8.190 nan 0.000 0.484 359 S N 4.308 119.997 115.700 -0.017 0.000 2.452 359 S HA 0.252 4.723 4.470 0.001 0.000 0.225 359 S C 0.713 175.124 174.600 -0.315 0.000 1.057 359 S CA 0.381 58.504 58.200 -0.128 0.000 0.949 359 S CB 0.201 63.306 63.200 -0.158 0.000 0.836 359 S HN 0.740 nan 8.310 nan 0.000 0.518 360 R N 0.367 120.754 120.500 -0.188 0.000 2.673 360 R HA 0.650 4.991 4.340 0.001 0.000 0.281 360 R C -1.853 174.512 176.300 0.108 0.000 0.991 360 R CA -0.392 55.575 56.100 -0.223 0.000 0.896 360 R CB 2.390 32.715 30.300 0.042 0.000 1.201 360 R HN -0.032 nan 8.270 nan 0.000 0.457 361 V N 4.668 124.760 119.914 0.297 0.000 2.483 361 V HA 0.487 4.607 4.120 0.001 0.000 0.297 361 V C -0.739 175.522 176.094 0.277 0.000 1.027 361 V CA -0.768 61.713 62.300 0.302 0.000 0.855 361 V CB 1.617 33.629 31.823 0.315 0.000 0.995 361 V HN 0.572 nan 8.190 nan 0.000 0.424 362 L N 2.678 124.034 121.223 0.222 0.000 2.436 362 L HA 0.813 5.154 4.340 0.001 0.000 0.268 362 L C -0.835 176.131 176.870 0.160 0.000 0.974 362 L CA -0.622 54.312 54.840 0.157 0.000 0.826 362 L CB 1.959 44.066 42.059 0.080 0.000 1.291 362 L HN 0.679 nan 8.230 nan 0.000 0.406 363 Q N 3.076 122.979 119.800 0.172 0.000 2.322 363 Q HA 0.544 4.884 4.340 0.001 0.000 0.265 363 Q C -0.992 175.140 176.000 0.221 0.000 0.985 363 Q CA -0.791 55.132 55.803 0.199 0.000 0.849 363 Q CB 1.930 30.787 28.738 0.199 0.000 1.274 363 Q HN 0.755 nan 8.270 nan 0.000 0.449 364 R N 2.061 122.693 120.500 0.221 0.000 2.393 364 R HA 0.558 4.898 4.340 0.001 0.000 0.310 364 R C -1.492 174.978 176.300 0.284 0.000 0.968 364 R CA -0.041 56.188 56.100 0.215 0.000 0.867 364 R CB 1.858 32.251 30.300 0.155 0.000 1.124 364 R HN 0.651 nan 8.270 nan 0.000 0.450 365 T N 1.877 116.612 114.554 0.303 0.000 2.952 365 T HA 0.636 4.987 4.350 0.001 0.000 0.305 365 T C -1.444 173.470 174.700 0.357 0.000 1.064 365 T CA -0.608 61.715 62.100 0.372 0.000 1.008 365 T CB 1.242 70.366 68.868 0.427 0.000 1.078 365 T HN 0.249 nan 8.240 nan 0.000 0.459 366 V N 5.589 125.718 119.914 0.359 0.000 2.735 366 V HA 0.761 4.882 4.120 0.001 0.000 0.310 366 V C -0.779 175.442 176.094 0.212 0.000 1.061 366 V CA -0.920 61.533 62.300 0.255 0.000 0.913 366 V CB 1.845 33.774 31.823 0.177 0.000 1.005 366 V HN 0.946 nan 8.190 nan 0.000 0.428 367 I N 3.638 124.281 120.570 0.122 0.000 2.649 367 I HA 0.549 4.720 4.170 0.001 0.000 0.289 367 I C -1.115 174.964 176.117 -0.063 0.000 1.222 367 I CA -0.188 61.098 61.300 -0.022 0.000 1.046 367 I CB 2.170 40.073 38.000 -0.160 0.000 1.272 367 I HN 0.985 nan 8.210 nan 0.000 0.425 368 E N 6.093 126.194 120.200 -0.164 0.000 2.288 368 E HA 0.634 4.985 4.350 0.001 0.000 0.268 368 E C -1.961 174.459 176.600 -0.299 0.000 0.885 368 E CA -0.664 55.600 56.400 -0.227 0.000 0.767 368 E CB 2.782 32.393 29.700 -0.149 0.000 1.220 368 E HN 0.351 nan 8.360 nan 0.000 0.427 369 V N 4.298 123.983 119.914 -0.382 0.000 2.445 369 V HA 0.389 4.510 4.120 0.001 0.000 0.283 369 V C -1.554 174.508 176.094 -0.055 0.000 1.014 369 V CA -0.309 61.885 62.300 -0.176 0.000 0.852 369 V CB 0.916 32.598 31.823 -0.236 0.000 1.021 369 V HN 0.846 nan 8.190 nan 0.000 0.435 370 D N 4.767 125.213 120.400 0.077 0.000 2.570 370 D HA 0.396 5.036 4.640 0.001 0.000 0.266 370 D C 0.864 177.322 176.300 0.263 0.000 1.182 370 D CA 0.076 54.129 54.000 0.089 0.000 1.088 370 D CB 0.516 41.351 40.800 0.058 0.000 1.186 370 D HN 0.423 nan 8.370 nan 0.000 0.618 371 E N -0.426 119.912 120.200 0.231 0.000 2.472 371 E HA 0.008 4.359 4.350 0.001 0.000 0.196 371 E C 1.280 178.154 176.600 0.455 0.000 1.033 371 E CA 0.146 56.771 56.400 0.375 0.000 0.886 371 E CB 0.122 29.981 29.700 0.265 0.000 0.944 371 E HN 0.641 nan 8.360 nan 0.000 0.492 372 R N 0.359 121.045 120.500 0.310 0.000 2.257 372 R HA 0.365 4.706 4.340 0.001 0.000 0.195 372 R C 1.350 177.728 176.300 0.129 0.000 0.921 372 R CA 0.400 56.633 56.100 0.223 0.000 1.069 372 R CB -0.022 30.347 30.300 0.114 0.000 1.115 372 R HN 0.091 nan 8.270 nan 0.000 0.571 373 G N 1.244 110.076 108.800 0.054 0.000 2.527 373 G HA2 -0.430 3.531 3.960 0.001 0.000 0.262 373 G HA3 -0.430 3.531 3.960 0.001 0.000 0.262 373 G C 0.888 175.707 174.900 -0.136 0.000 1.153 373 G CA 0.791 45.810 45.100 -0.135 0.000 0.954 373 G HN 0.390 nan 8.290 nan 0.000 0.552 374 T N -0.224 114.222 114.554 -0.181 0.000 3.081 374 T HA 0.340 4.691 4.350 0.001 0.000 0.255 374 T C 0.858 175.512 174.700 -0.076 0.000 1.113 374 T CA 1.459 63.476 62.100 -0.138 0.000 1.082 374 T CB -0.008 68.757 68.868 -0.172 0.000 0.939 374 T HN 0.709 nan 8.240 nan 0.000 0.506 375 E N 0.671 120.840 120.200 -0.053 0.000 2.398 375 E HA 0.464 4.815 4.350 0.001 0.000 0.263 375 E C 1.021 177.620 176.600 -0.002 0.000 1.046 375 E CA -0.071 56.319 56.400 -0.017 0.000 0.908 375 E CB 0.906 30.611 29.700 0.008 0.000 0.963 375 E HN 0.350 nan 8.360 nan 0.000 0.431 376 A N 3.095 125.915 122.820 0.001 0.000 2.021 376 A HA 0.060 4.380 4.320 0.001 0.000 0.216 376 A C 0.731 178.326 177.584 0.018 0.000 1.163 376 A CA 0.412 52.453 52.037 0.005 0.000 0.676 376 A CB 0.522 19.523 19.000 0.002 0.000 0.818 376 A HN 0.318 nan 8.150 nan 0.000 0.453 377 V N -0.983 118.946 119.914 0.025 0.000 2.815 377 V HA 0.662 4.782 4.120 0.001 0.000 0.314 377 V C 0.700 176.826 176.094 0.053 0.000 1.064 377 V CA -0.496 61.825 62.300 0.035 0.000 0.952 377 V CB 1.457 33.297 31.823 0.028 0.000 1.020 377 V HN 0.489 nan 8.190 nan 0.000 0.439 378 A N 2.557 125.418 122.820 0.067 0.000 2.599 378 A HA 0.863 5.184 4.320 0.001 0.000 0.257 378 A C 0.614 178.242 177.584 0.073 0.000 1.641 378 A CA 0.286 52.380 52.037 0.094 0.000 0.842 378 A CB -0.203 18.865 19.000 0.115 0.000 1.599 378 A HN 1.109 nan 8.150 nan 0.000 0.585 379 G N -1.797 107.047 108.800 0.073 0.000 2.521 379 G HA2 0.573 4.533 3.960 0.001 0.000 0.323 379 G HA3 0.573 4.533 3.960 0.001 0.000 0.323 379 G C -0.843 174.064 174.900 0.013 0.000 1.211 379 G CA -0.645 44.468 45.100 0.023 0.000 0.979 379 G HN 0.581 nan 8.290 nan 0.000 0.490 380 I N 0.288 120.843 120.570 -0.025 0.000 2.466 380 I HA 0.245 4.416 4.170 0.001 0.000 0.289 380 I C -1.101 174.970 176.117 -0.077 0.000 1.026 380 I CA -0.747 60.540 61.300 -0.021 0.000 1.078 380 I CB 2.142 40.138 38.000 -0.007 0.000 1.249 380 I HN 0.218 nan 8.210 nan 0.000 0.429 381 L N 7.220 128.383 121.223 -0.099 0.000 2.264 381 L HA 0.503 4.843 4.340 0.001 0.000 0.289 381 L C -0.118 176.695 176.870 -0.094 0.000 1.044 381 L CA 0.166 54.898 54.840 -0.180 0.000 0.807 381 L CB 1.089 42.892 42.059 -0.427 0.000 1.192 381 L HN 0.638 nan 8.230 nan 0.000 0.425 382 S N 2.878 118.525 115.700 -0.088 0.000 2.605 382 S HA 0.546 5.016 4.470 0.001 0.000 0.308 382 S C -0.582 173.988 174.600 -0.050 0.000 1.113 382 S CA -0.844 57.329 58.200 -0.045 0.000 1.049 382 S CB 1.083 64.260 63.200 -0.038 0.000 1.001 382 S HN 0.661 nan 8.310 nan 0.000 0.480 383 E N 2.849 123.037 120.200 -0.020 0.000 2.001 383 E HA 0.406 4.756 4.350 0.001 0.000 0.279 383 E C -0.848 175.745 176.600 -0.012 0.000 1.045 383 E CA -0.097 56.295 56.400 -0.013 0.000 0.833 383 E CB 0.486 30.198 29.700 0.021 0.000 1.077 383 E HN 0.616 nan 8.360 nan 0.000 0.397 384 I N 2.697 123.251 120.570 -0.026 0.000 2.563 384 I HA 0.233 4.403 4.170 0.001 0.000 0.281 384 I C 0.677 176.777 176.117 -0.029 0.000 1.110 384 I CA 0.078 61.365 61.300 -0.023 0.000 1.073 384 I CB 1.640 39.625 38.000 -0.026 0.000 1.215 384 I HN 0.633 nan 8.210 nan 0.000 0.460 385 T N 2.903 117.446 114.554 -0.019 0.000 3.221 385 T HA 0.716 5.067 4.350 0.001 0.000 0.250 385 T C 0.571 175.264 174.700 -0.013 0.000 0.988 385 T CA 0.483 62.571 62.100 -0.020 0.000 1.163 385 T CB 0.516 69.375 68.868 -0.015 0.000 1.098 385 T HN 0.514 nan 8.240 nan 0.000 0.422 386 A N -0.803 122.013 122.820 -0.006 0.000 2.374 386 A HA 0.818 5.139 4.320 0.001 0.000 0.305 386 A C -0.825 176.762 177.584 0.006 0.000 1.053 386 A CA -0.171 51.865 52.037 -0.000 0.000 0.726 386 A CB 0.061 19.061 19.000 0.000 0.000 1.229 386 A HN 1.741 nan 8.150 nan 0.000 0.431 387 Y N -1.732 118.575 120.300 0.012 0.000 2.677 387 Y HA 0.717 5.267 4.550 0.001 0.000 0.334 387 Y C 0.369 176.284 175.900 0.025 0.000 1.196 387 Y CA -0.304 57.806 58.100 0.016 0.000 1.059 387 Y CB 0.906 39.374 38.460 0.013 0.000 1.315 387 Y HN 1.826 nan 8.280 nan 0.000 0.455 388 S N -0.254 115.462 115.700 0.027 0.000 2.601 388 S HA 0.591 5.061 4.470 0.001 0.000 0.244 388 S C 0.701 175.323 174.600 0.037 0.000 1.001 388 S CA 0.961 59.182 58.200 0.036 0.000 0.984 388 S CB -0.445 62.774 63.200 0.032 0.000 0.842 388 S HN 2.401 nan 8.310 nan 0.000 0.474 389 M N 1.302 120.921 119.600 0.031 0.000 3.181 389 M HA 0.463 4.944 4.480 0.001 0.000 0.422 389 M C -2.742 173.574 176.300 0.027 0.000 1.481 389 M CA -0.845 54.472 55.300 0.029 0.000 0.783 389 M CB -0.551 32.060 32.600 0.020 0.000 1.437 389 M HN 0.232 nan 8.290 nan 0.000 0.505 390 P HA 0.647 nan 4.420 nan 0.000 0.276 390 P C -2.916 174.401 177.300 0.028 0.000 1.244 390 P CA -1.138 61.978 63.100 0.026 0.000 0.801 390 P CB -0.079 31.637 31.700 0.027 0.000 1.006 391 P HA 0.055 nan 4.420 nan 0.000 0.265 391 P C -0.471 176.832 177.300 0.005 0.000 1.187 391 P CA 0.230 63.335 63.100 0.007 0.000 0.766 391 P CB 0.279 31.981 31.700 0.003 0.000 0.820 392 V N 4.015 123.933 119.914 0.007 0.000 2.919 392 V HA 0.570 4.691 4.120 0.001 0.000 0.316 392 V C 0.184 176.256 176.094 -0.037 0.000 1.077 392 V CA -0.606 61.717 62.300 0.037 0.000 0.977 392 V CB 2.012 33.913 31.823 0.129 0.000 1.039 392 V HN 0.488 nan 8.190 nan 0.000 0.441 393 I N 2.380 122.942 120.570 -0.014 0.000 2.588 393 I HA 0.394 4.565 4.170 0.001 0.000 0.278 393 I C -0.729 175.412 176.117 0.039 0.000 1.144 393 I CA -0.360 60.875 61.300 -0.108 0.000 1.074 393 I CB 0.770 38.623 38.000 -0.246 0.000 1.235 393 I HN 0.563 nan 8.210 nan 0.000 0.472 394 K N 6.180 126.625 120.400 0.074 0.000 2.248 394 K HA 0.394 4.715 4.320 0.001 0.000 0.281 394 K C -0.367 176.265 176.600 0.054 0.000 1.054 394 K CA -0.639 55.721 56.287 0.122 0.000 0.903 394 K CB 2.219 34.712 32.500 -0.012 0.000 1.077 394 K HN 0.369 nan 8.250 nan 0.000 0.474 395 V N 4.676 124.627 119.914 0.061 0.000 2.153 395 V HA -0.021 4.100 4.120 0.001 0.000 0.250 395 V C 0.190 176.352 176.094 0.112 0.000 1.334 395 V CA 0.086 62.377 62.300 -0.015 0.000 1.249 395 V CB -0.568 31.111 31.823 -0.239 0.000 1.371 395 V HN 0.782 nan 8.190 nan 0.000 0.498 396 D N 1.393 121.868 120.400 0.125 0.000 2.431 396 D HA 0.125 4.766 4.640 0.001 0.000 0.213 396 D C 0.651 176.738 176.300 -0.356 0.000 1.130 396 D CA -0.259 53.821 54.000 0.134 0.000 0.834 396 D CB 0.458 41.287 40.800 0.049 0.000 0.985 396 D HN 0.418 nan 8.370 nan 0.000 0.504 397 R N 0.008 120.404 120.500 -0.173 0.000 2.902 397 R HA 0.610 4.951 4.340 0.001 0.000 0.258 397 R C -2.667 173.641 176.300 0.013 0.000 1.071 397 R CA -2.143 53.773 56.100 -0.308 0.000 1.024 397 R CB 0.792 31.052 30.300 -0.067 0.000 1.184 397 R HN -0.102 nan 8.270 nan 0.000 0.492 398 P HA 0.030 nan 4.420 nan 0.000 0.268 398 P C -1.233 176.058 177.300 -0.015 0.000 1.208 398 P CA 0.281 63.320 63.100 -0.102 0.000 0.777 398 P CB 0.343 31.625 31.700 -0.696 0.000 0.875 399 F N -1.331 118.515 119.950 -0.173 0.000 2.686 399 F HA 0.616 5.144 4.527 0.001 0.000 0.311 399 F C -0.852 174.911 175.800 -0.060 0.000 1.128 399 F CA -1.192 56.799 58.000 -0.016 0.000 0.946 399 F CB 0.987 40.060 39.000 0.121 0.000 1.336 399 F HN 0.227 nan 8.300 nan 0.000 0.457 400 H N 0.723 119.964 119.070 0.286 0.000 2.502 400 H HA 0.708 5.265 4.556 0.001 0.000 0.338 400 H C -1.145 174.463 175.328 0.468 0.000 1.155 400 H CA -0.471 55.695 56.048 0.196 0.000 1.237 400 H CB 1.776 31.625 29.762 0.144 0.000 1.534 400 H HN 0.671 nan 8.280 nan 0.000 0.523 401 F N -0.260 119.933 119.950 0.404 0.000 2.591 401 F HA 0.659 5.187 4.527 0.001 0.000 0.309 401 F C -1.593 174.435 175.800 0.381 0.000 1.098 401 F CA -1.194 57.076 58.000 0.450 0.000 0.937 401 F CB 1.271 40.605 39.000 0.556 0.000 1.250 401 F HN 0.276 nan 8.300 nan 0.000 0.447 402 M N 4.427 124.328 119.600 0.502 0.000 2.535 402 M HA 0.611 5.091 4.480 0.001 0.000 0.314 402 M C -1.272 175.339 176.300 0.518 0.000 1.153 402 M CA -0.627 54.913 55.300 0.401 0.000 0.924 402 M CB 2.892 35.720 32.600 0.380 0.000 1.710 402 M HN 0.648 nan 8.290 nan 0.000 0.451 403 I N 3.076 123.915 120.570 0.448 0.000 2.439 403 I HA 0.394 4.565 4.170 0.001 0.000 0.283 403 I C -1.491 174.782 176.117 0.260 0.000 1.023 403 I CA -0.711 60.805 61.300 0.360 0.000 1.100 403 I CB 1.098 39.312 38.000 0.358 0.000 1.238 403 I HN 0.679 nan 8.210 nan 0.000 0.445 404 Y N 2.923 123.287 120.300 0.107 0.000 2.536 404 Y HA 0.775 5.326 4.550 0.001 0.000 0.347 404 Y C -0.060 175.846 175.900 0.010 0.000 1.000 404 Y CA -1.240 56.876 58.100 0.026 0.000 1.051 404 Y CB 0.795 39.281 38.460 0.042 0.000 1.259 404 Y HN 0.489 nan 8.280 nan 0.000 0.468 405 E N 1.950 122.163 120.200 0.022 0.000 2.052 405 E HA 0.182 4.532 4.350 0.001 0.000 0.283 405 E C 0.373 177.016 176.600 0.072 0.000 1.071 405 E CA -0.177 56.197 56.400 -0.044 0.000 0.851 405 E CB 0.089 29.739 29.700 -0.083 0.000 1.066 405 E HN 0.879 nan 8.360 nan 0.000 0.396 406 E N 1.361 121.564 120.200 0.005 0.000 2.187 406 E HA -0.198 4.153 4.350 0.001 0.000 0.199 406 E C 1.740 178.407 176.600 0.112 0.000 1.004 406 E CA 1.858 58.339 56.400 0.135 0.000 0.813 406 E CB -0.009 29.727 29.700 0.059 0.000 0.736 406 E HN 0.660 nan 8.360 nan 0.000 0.468 407 T N 0.232 114.815 114.554 0.049 0.000 2.643 407 T HA -0.155 4.196 4.350 0.001 0.000 0.264 407 T C 2.190 176.905 174.700 0.025 0.000 1.045 407 T CA 1.864 63.980 62.100 0.027 0.000 1.155 407 T CB -0.143 68.725 68.868 -0.000 0.000 0.863 407 T HN 0.302 nan 8.240 nan 0.000 0.420 408 S N -0.377 115.332 115.700 0.015 0.000 2.456 408 S HA 0.377 4.847 4.470 0.001 0.000 0.224 408 S C 1.883 176.495 174.600 0.019 0.000 1.035 408 S CA 0.748 58.946 58.200 -0.004 0.000 0.940 408 S CB 0.093 63.265 63.200 -0.047 0.000 0.799 408 S HN 0.775 nan 8.310 nan 0.000 0.508 409 G N 0.907 109.756 108.800 0.082 0.000 2.157 409 G HA2 -0.265 3.695 3.960 0.001 0.000 0.248 409 G HA3 -0.265 3.695 3.960 0.001 0.000 0.248 409 G C -0.098 174.830 174.900 0.046 0.000 0.979 409 G CA 0.275 45.428 45.100 0.089 0.000 0.650 409 G HN 0.551 nan 8.290 nan 0.000 0.529 410 M N 0.989 120.603 119.600 0.025 0.000 2.217 410 M HA 0.578 5.059 4.480 0.001 0.000 0.354 410 M C 0.532 176.832 176.300 0.000 0.000 1.225 410 M CA -0.593 54.690 55.300 -0.030 0.000 1.137 410 M CB 0.633 33.139 32.600 -0.156 0.000 1.576 410 M HN 0.132 nan 8.290 nan 0.000 0.461 411 L N 6.098 127.319 121.223 -0.003 0.000 2.342 411 L HA 0.042 4.382 4.340 0.001 0.000 0.285 411 L C 0.302 177.143 176.870 -0.048 0.000 1.095 411 L CA -0.460 54.376 54.840 -0.005 0.000 0.843 411 L CB 0.444 42.438 42.059 -0.107 0.000 1.201 411 L HN 0.824 nan 8.230 nan 0.000 0.445 412 L N 5.268 126.449 121.223 -0.070 0.000 2.095 412 L HA 0.109 4.450 4.340 0.001 0.000 0.204 412 L C 0.055 176.622 176.870 -0.504 0.000 1.080 412 L CA 1.392 56.082 54.840 -0.251 0.000 0.759 412 L CB -0.389 41.544 42.059 -0.210 0.000 0.914 412 L HN 0.317 nan 8.230 nan 0.000 0.439 413 F N -0.838 119.083 119.950 -0.048 0.000 2.617 413 F HA 0.418 4.946 4.527 0.001 0.000 0.325 413 F C -0.367 175.338 175.800 -0.159 0.000 1.179 413 F CA -0.450 57.520 58.000 -0.049 0.000 0.965 413 F CB 1.484 40.569 39.000 0.142 0.000 1.232 413 F HN -0.346 nan 8.300 nan 0.000 0.461 414 L N 3.405 124.442 121.223 -0.310 0.000 2.287 414 L HA 0.873 5.214 4.340 0.001 0.000 0.287 414 L C -0.008 176.553 176.870 -0.515 0.000 1.022 414 L CA -0.222 54.337 54.840 -0.468 0.000 0.814 414 L CB 1.347 42.944 42.059 -0.770 0.000 1.217 414 L HN 0.808 nan 8.230 nan 0.000 0.420 415 G N 3.626 111.949 108.800 -0.796 0.000 2.695 415 G HA2 0.645 4.606 3.960 0.001 0.000 0.290 415 G HA3 0.645 4.606 3.960 0.001 0.000 0.290 415 G C -1.927 172.574 174.900 -0.665 0.000 1.410 415 G CA -0.662 43.861 45.100 -0.960 0.000 0.844 415 G HN 0.516 nan 8.290 nan 0.000 0.478 416 R N -0.060 120.280 120.500 -0.267 0.000 2.522 416 R HA 0.530 4.871 4.340 0.001 0.000 0.283 416 R C -1.915 174.214 176.300 -0.286 0.000 1.074 416 R CA -0.487 55.426 56.100 -0.311 0.000 0.925 416 R CB 2.252 32.386 30.300 -0.276 0.000 1.205 416 R HN 0.374 nan 8.270 nan 0.000 0.436 417 V N 6.443 125.964 119.914 -0.655 0.000 2.293 417 V HA 0.147 4.267 4.120 0.001 0.000 0.275 417 V C 1.059 176.837 176.094 -0.528 0.000 1.021 417 V CA -0.357 61.500 62.300 -0.740 0.000 0.815 417 V CB 1.235 32.224 31.823 -1.390 0.000 1.025 417 V HN 0.754 nan 8.190 nan 0.000 0.448 418 V N 1.702 121.469 119.914 -0.244 0.000 2.795 418 V HA 0.337 4.458 4.120 0.001 0.000 0.243 418 V C 0.749 176.898 176.094 0.091 0.000 1.069 418 V CA 0.718 62.972 62.300 -0.076 0.000 1.089 418 V CB -0.030 31.792 31.823 -0.001 0.000 0.756 418 V HN 0.681 nan 8.190 nan 0.000 0.471 419 N N 1.058 119.753 118.700 -0.008 0.000 2.573 419 N HA 0.475 5.216 4.740 0.001 0.000 0.262 419 N C -2.422 173.003 175.510 -0.142 0.000 1.029 419 N CA -2.146 50.903 53.050 -0.001 0.000 0.882 419 N CB 2.000 40.510 38.487 0.038 0.000 1.204 419 N HN 0.009 nan 8.380 nan 0.000 0.519 420 P HA -0.001 nan 4.420 nan 0.000 0.228 420 P C 0.719 177.947 177.300 -0.121 0.000 1.151 420 P CA 0.971 63.896 63.100 -0.292 0.000 0.770 420 P CB 0.442 31.825 31.700 -0.528 0.000 0.786 421 T N -0.581 113.914 114.554 -0.098 0.000 2.896 421 T HA 0.045 4.396 4.350 0.001 0.000 0.263 421 T C 0.785 175.478 174.700 -0.011 0.000 1.050 421 T CA 0.781 62.855 62.100 -0.042 0.000 1.140 421 T CB -0.434 68.419 68.868 -0.025 0.000 0.877 421 T HN -0.016 nan 8.240 nan 0.000 0.457 422 L N -0.482 120.737 121.223 -0.006 0.000 2.335 422 L HA 0.812 5.153 4.340 0.001 0.000 0.268 422 L C -0.299 176.585 176.870 0.024 0.000 1.016 422 L CA -1.332 53.513 54.840 0.008 0.000 0.805 422 L CB -0.020 42.042 42.059 0.005 0.000 1.311 422 L HN -0.131 nan 8.230 nan 0.000 0.456 423 L N 0.000 121.240 121.223 0.029 0.000 2.949 423 L HA 0.000 4.341 4.340 0.001 0.000 0.249 423 L CA 0.000 54.871 54.840 0.051 0.000 0.813 423 L CB 0.000 42.108 42.059 0.082 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502