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 1v8j_1_A DATA FIRST_RESID 42 DATA SEQUENCE PNWEFARMIK EFRVTMEcSP LTXXXPIEEH RICVCVRKRP LNKQELAKKE DATA SEQUENCE IDVISVPSKc LLLVHEPKLK VDLTKYLENQ AFCFDFAFDE TASNEVVYRF DATA SEQUENCE TARPLVQTIF EGGKATCFAY GQTGSGKTHT MGGDXXXXXQ NASKGIYAMA DATA SEQUENCE SRDVFLLKNQ PRYRNLNLEV YVTFFEIYNG KVFDLLNKKA KLRVLEDSRQ DATA SEQUENCE QVQVVGLQEY LVTCADDVIK MINMGSACRT SGXXXXNSNS SRSHACFQIL DATA SEQUENCE LRTKGRLHGK FSLVDLAGNE RXXXXXXXXR QTRMEGAEIN KSLLALKECI DATA SEQUENCE RALGQXXXXX XFRESKLTQV LRDSFIGENS RTCMIAMISP GISSCEYTLN DATA SEQUENCE TLRYADRVKE LSH 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 42 P HA 0.000 nan 4.420 nan 0.000 0.216 42 P C 0.000 177.423 177.300 0.205 0.000 1.155 42 P CA 0.000 63.199 63.100 0.166 0.000 0.800 42 P CB 0.000 31.770 31.700 0.116 0.000 0.726 43 N N 0.309 119.132 118.700 0.205 0.000 2.433 43 N HA 0.064 4.804 4.740 -0.000 0.000 0.270 43 N C 0.983 176.558 175.510 0.109 0.000 1.354 43 N CA -0.101 53.058 53.050 0.182 0.000 0.889 43 N CB 0.284 38.926 38.487 0.258 0.000 1.285 43 N HN 0.471 nan 8.380 nan 0.000 0.503 44 W N 1.347 122.668 121.300 0.034 0.000 2.305 44 W HA -0.175 4.485 4.660 -0.000 0.000 0.308 44 W C 0.904 177.410 176.519 -0.022 0.000 1.226 44 W CA 0.788 58.139 57.345 0.010 0.000 1.253 44 W CB -0.859 28.597 29.460 -0.007 0.000 1.146 44 W HN 0.123 nan 8.180 nan 0.000 0.507 45 E N 0.103 119.585 120.200 -1.197 0.000 2.085 45 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 45 E C 2.017 178.241 176.600 -0.626 0.000 0.994 45 E CA 2.031 57.716 56.400 -1.192 0.000 0.801 45 E CB -0.574 28.354 29.700 -1.288 0.000 0.743 45 E HN 0.207 nan 8.360 nan 0.000 0.453 46 F N 0.429 120.204 119.950 -0.291 0.000 2.206 46 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 46 F C 2.303 178.033 175.800 -0.118 0.000 1.090 46 F CA 0.856 58.749 58.000 -0.178 0.000 1.323 46 F CB -0.735 38.183 39.000 -0.137 0.000 1.028 46 F HN -0.007 nan 8.300 nan 0.000 0.492 47 A N 0.489 123.366 122.820 0.096 0.000 1.851 47 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 47 A C 2.352 179.971 177.584 0.059 0.000 1.195 47 A CA 2.095 54.184 52.037 0.087 0.000 0.622 47 A CB -0.994 18.079 19.000 0.121 0.000 0.831 47 A HN 0.327 nan 8.150 nan 0.000 0.444 48 R N -0.780 119.745 120.500 0.042 0.000 2.112 48 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 48 R C 2.189 178.497 176.300 0.013 0.000 1.137 48 R CA 2.385 58.511 56.100 0.042 0.000 0.944 48 R CB -0.427 29.898 30.300 0.041 0.000 0.857 48 R HN 0.526 nan 8.270 nan 0.000 0.435 49 M N 0.014 119.594 119.600 -0.034 0.000 2.267 49 M HA -0.154 4.325 4.480 -0.000 0.000 0.263 49 M C 2.157 178.476 176.300 0.032 0.000 1.063 49 M CA 1.492 56.782 55.300 -0.018 0.000 1.090 49 M CB -0.094 32.472 32.600 -0.057 0.000 1.392 49 M HN 0.278 nan 8.290 nan 0.000 0.422 50 I N -0.413 120.179 120.570 0.037 0.000 2.235 50 I HA -0.256 3.914 4.170 -0.000 0.000 0.241 50 I C 2.505 178.684 176.117 0.104 0.000 1.085 50 I CA 1.034 62.367 61.300 0.055 0.000 1.378 50 I CB -0.371 37.645 38.000 0.027 0.000 1.076 50 I HN 0.255 nan 8.210 nan 0.000 0.415 51 K N 1.403 121.846 120.400 0.073 0.000 2.015 51 K HA -0.283 4.037 4.320 -0.000 0.000 0.216 51 K C 1.929 178.569 176.600 0.067 0.000 1.052 51 K CA 2.092 58.417 56.287 0.064 0.000 0.937 51 K CB -0.169 32.364 32.500 0.056 0.000 0.719 51 K HN 0.278 nan 8.250 nan 0.000 0.446 52 E N -0.505 119.734 120.200 0.065 0.000 2.136 52 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 52 E C 1.937 178.578 176.600 0.067 0.000 1.019 52 E CA 1.739 58.170 56.400 0.052 0.000 0.819 52 E CB -0.288 29.440 29.700 0.046 0.000 0.739 52 E HN 0.419 nan 8.360 nan 0.000 0.458 53 F N 1.222 121.137 119.950 -0.058 0.000 2.259 53 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 53 F C 2.382 178.141 175.800 -0.068 0.000 1.088 53 F CA 1.142 59.094 58.000 -0.080 0.000 1.358 53 F CB 0.186 39.132 39.000 -0.090 0.000 1.040 53 F HN -0.165 nan 8.300 nan 0.000 0.505 54 R N -0.500 120.047 120.500 0.079 0.000 2.055 54 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 54 R C 2.152 178.408 176.300 -0.074 0.000 1.135 54 R CA 1.413 57.507 56.100 -0.010 0.000 0.959 54 R CB -0.972 29.354 30.300 0.043 0.000 0.854 54 R HN 0.152 nan 8.270 nan 0.000 0.431 55 V N 0.953 120.845 119.914 -0.037 0.000 2.363 55 V HA -0.308 3.812 4.120 -0.000 0.000 0.254 55 V C 1.948 177.993 176.094 -0.082 0.000 1.074 55 V CA 2.260 64.536 62.300 -0.040 0.000 1.069 55 V CB -0.496 31.320 31.823 -0.011 0.000 0.659 55 V HN 0.453 nan 8.190 nan 0.000 0.455 56 T N -1.530 112.942 114.554 -0.137 0.000 3.067 56 T HA 0.074 4.424 4.350 -0.000 0.000 0.257 56 T C 1.625 176.165 174.700 -0.266 0.000 1.105 56 T CA 0.588 62.577 62.100 -0.185 0.000 1.104 56 T CB -0.018 68.726 68.868 -0.206 0.000 0.925 56 T HN 0.354 nan 8.240 nan 0.000 0.498 57 M N 1.280 120.691 119.600 -0.316 0.000 2.319 57 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 57 M C 2.203 178.376 176.300 -0.212 0.000 1.068 57 M CA 1.438 56.540 55.300 -0.330 0.000 1.118 57 M CB 0.064 32.458 32.600 -0.344 0.000 1.395 57 M HN 0.358 nan 8.290 nan 0.000 0.435 58 E N 0.039 120.144 120.200 -0.159 0.000 2.075 58 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 58 E C 0.721 177.231 176.600 -0.151 0.000 0.969 58 E CA 0.610 56.934 56.400 -0.128 0.000 0.815 58 E CB -0.633 29.014 29.700 -0.089 0.000 0.776 58 E HN 0.627 nan 8.360 nan 0.000 0.457 59 c N 0.956 119.467 118.600 -0.148 0.000 1.444 59 c HA -0.093 4.477 4.570 -0.000 0.000 0.202 59 c C 0.112 174.109 174.090 -0.155 0.000 0.749 59 c CA -0.332 55.899 56.329 -0.162 0.000 3.393 59 c CB -2.460 39.911 42.510 -0.232 0.000 1.918 59 c HN 0.399 nan 8.230 nan 0.000 0.218 60 S N 5.000 120.634 115.700 -0.110 0.000 2.423 60 S HA 0.615 5.085 4.470 -0.000 0.000 0.317 60 S C -0.549 174.004 174.600 -0.078 0.000 1.065 60 S CA -0.988 57.160 58.200 -0.087 0.000 1.111 60 S CB 0.932 64.099 63.200 -0.055 0.000 0.968 60 S HN 0.726 nan 8.310 nan 0.000 0.474 61 P HA -0.166 nan 4.420 nan 0.000 0.219 61 P C 1.381 178.714 177.300 0.054 0.000 1.145 61 P CA 0.760 63.848 63.100 -0.020 0.000 0.813 61 P CB -0.057 31.643 31.700 0.000 0.000 0.771 62 L N -2.852 118.382 121.223 0.019 0.000 2.549 62 L HA 0.037 4.376 4.340 -0.000 0.000 0.229 62 L C 1.043 177.881 176.870 -0.053 0.000 1.158 62 L CA 1.334 56.178 54.840 0.008 0.000 0.842 62 L CB -2.807 39.250 42.059 -0.003 0.000 0.952 62 L HN -0.026 nan 8.230 nan 0.000 0.452 68 I N 1.522 122.088 120.570 -0.006 0.000 3.815 68 I HA -0.070 4.100 4.170 -0.000 0.000 0.126 68 I C 0.398 176.536 176.117 0.035 0.000 1.050 68 I CA 1.299 62.611 61.300 0.020 0.000 2.736 68 I CB -1.201 36.810 38.000 0.017 0.000 1.417 68 I HN 0.448 nan 8.210 nan 0.000 0.341 69 E N 3.508 123.739 120.200 0.052 0.000 3.837 69 E HA 0.623 4.973 4.350 -0.000 0.000 0.280 69 E C 0.049 176.764 176.600 0.192 0.000 1.282 69 E CA 0.120 56.603 56.400 0.139 0.000 1.431 69 E CB 0.296 30.144 29.700 0.246 0.000 1.509 69 E HN 0.651 nan 8.360 nan 0.000 0.728 70 E N 0.178 120.528 120.200 0.250 0.000 2.255 70 E HA 0.339 4.689 4.350 -0.000 0.000 0.245 70 E C -1.616 175.069 176.600 0.142 0.000 0.909 70 E CA -0.394 56.103 56.400 0.161 0.000 0.747 70 E CB 0.257 29.991 29.700 0.057 0.000 1.215 70 E HN 0.556 nan 8.360 nan 0.000 0.424 71 H N 2.547 121.626 119.070 0.016 0.000 2.643 71 H HA 0.206 4.762 4.556 -0.000 0.000 0.259 71 H C 0.402 175.740 175.328 0.016 0.000 1.298 71 H CA -0.526 55.535 56.048 0.021 0.000 1.301 71 H CB 0.643 30.422 29.762 0.028 0.000 1.422 71 H HN 0.399 nan 8.280 nan 0.000 0.521 72 R N 1.496 122.026 120.500 0.051 0.000 2.148 72 R HA 0.067 4.407 4.340 -0.000 0.000 0.227 72 R C 0.416 176.740 176.300 0.040 0.000 1.103 72 R CA 0.793 56.910 56.100 0.029 0.000 0.983 72 R CB 0.603 30.909 30.300 0.010 0.000 0.874 72 R HN 0.432 nan 8.270 nan 0.000 0.451 73 I N -0.358 120.246 120.570 0.056 0.000 2.498 73 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 73 I C -1.478 174.708 176.117 0.115 0.000 1.032 73 I CA -1.173 60.174 61.300 0.078 0.000 1.073 73 I CB 1.754 39.794 38.000 0.067 0.000 1.251 73 I HN 0.089 nan 8.210 nan 0.000 0.426 74 C N 7.984 127.358 119.300 0.124 0.000 2.364 74 C HA 0.764 5.224 4.460 -0.000 0.000 0.324 74 C C -0.878 174.202 174.990 0.150 0.000 1.234 74 C CA -0.202 58.903 59.018 0.146 0.000 1.417 74 C CB 0.775 28.598 27.740 0.138 0.000 2.101 74 C HN 0.580 nan 8.230 nan 0.000 0.466 75 V N 5.689 125.706 119.914 0.171 0.000 2.487 75 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 75 V C -0.252 175.956 176.094 0.189 0.000 1.028 75 V CA -0.300 62.111 62.300 0.186 0.000 0.860 75 V CB 1.333 33.304 31.823 0.247 0.000 0.991 75 V HN 1.034 nan 8.190 nan 0.000 0.427 76 C N 4.245 123.591 119.300 0.077 0.000 2.609 76 C HA 0.720 5.180 4.460 -0.000 0.000 0.313 76 C C 0.013 174.880 174.990 -0.206 0.000 1.175 76 C CA -0.742 58.268 59.018 -0.013 0.000 1.434 76 C CB 1.727 29.560 27.740 0.156 0.000 2.005 76 C HN 0.671 nan 8.230 nan 0.000 0.471 77 V N 3.165 122.811 119.914 -0.447 0.000 2.732 77 V HA 0.748 4.868 4.120 -0.000 0.000 0.310 77 V C -0.255 175.810 176.094 -0.048 0.000 1.053 77 V CA -0.394 61.638 62.300 -0.447 0.000 0.957 77 V CB 1.775 33.034 31.823 -0.940 0.000 1.018 77 V HN 0.881 nan 8.190 nan 0.000 0.452 78 R N 4.727 125.252 120.500 0.042 0.000 2.518 78 R HA 0.372 4.712 4.340 -0.000 0.000 0.296 78 R C -0.881 175.467 176.300 0.080 0.000 1.080 78 R CA -0.662 55.542 56.100 0.174 0.000 0.922 78 R CB 1.173 31.608 30.300 0.224 0.000 1.184 78 R HN 0.753 nan 8.270 nan 0.000 0.445 79 K N 5.471 125.921 120.400 0.085 0.000 2.276 79 K HA 0.182 4.502 4.320 -0.000 0.000 0.283 79 K C -0.284 176.336 176.600 0.033 0.000 1.044 79 K CA -0.463 55.852 56.287 0.047 0.000 0.944 79 K CB 0.801 33.334 32.500 0.056 0.000 1.012 79 K HN 0.712 nan 8.250 nan 0.000 0.472 80 R N 3.826 124.325 120.500 -0.003 0.000 2.549 80 R HA 0.528 4.868 4.340 -0.000 0.000 0.259 80 R C -2.466 173.822 176.300 -0.020 0.000 1.095 80 R CA -1.640 54.437 56.100 -0.038 0.000 1.148 80 R CB 0.631 30.881 30.300 -0.084 0.000 1.181 80 R HN 0.388 nan 8.270 nan 0.000 0.571 81 P HA 0.220 nan 4.420 nan 0.000 0.286 81 P C -0.587 176.703 177.300 -0.018 0.000 1.292 81 P CA -0.744 62.349 63.100 -0.013 0.000 0.842 81 P CB 0.983 32.675 31.700 -0.012 0.000 1.207 82 L N 1.761 122.981 121.223 -0.006 0.000 2.416 82 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 82 L C 1.312 178.174 176.870 -0.012 0.000 1.161 82 L CA -0.223 54.613 54.840 -0.006 0.000 0.845 82 L CB -0.170 41.891 42.059 0.003 0.000 1.119 82 L HN 0.480 nan 8.230 nan 0.000 0.464 83 N N 2.924 121.615 118.700 -0.015 0.000 2.385 83 N HA 0.177 4.917 4.740 -0.000 0.000 0.291 83 N C 0.542 176.048 175.510 -0.007 0.000 1.298 83 N CA -0.605 52.437 53.050 -0.015 0.000 0.955 83 N CB 0.319 38.795 38.487 -0.018 0.000 1.096 83 N HN 0.234 nan 8.380 nan 0.000 0.543 84 K N -0.193 120.203 120.400 -0.005 0.000 1.973 84 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 84 K C 1.938 178.537 176.600 -0.002 0.000 1.045 84 K CA 1.474 57.759 56.287 -0.002 0.000 0.937 84 K CB -0.815 31.685 32.500 -0.001 0.000 0.721 84 K HN 0.445 nan 8.250 nan 0.000 0.438 85 Q N 1.436 121.235 119.800 -0.002 0.000 1.943 85 Q HA -0.192 4.148 4.340 -0.000 0.000 0.213 85 Q C 2.012 178.012 176.000 0.000 0.000 1.017 85 Q CA 2.038 57.841 55.803 -0.001 0.000 0.874 85 Q CB -0.456 28.281 28.738 -0.002 0.000 0.960 85 Q HN 0.373 nan 8.270 nan 0.000 0.417 86 E N -0.010 120.190 120.200 0.000 0.000 2.136 86 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 86 E C 2.078 178.680 176.600 0.003 0.000 1.019 86 E CA 1.316 57.718 56.400 0.003 0.000 0.819 86 E CB -0.408 29.294 29.700 0.003 0.000 0.739 86 E HN 0.346 nan 8.360 nan 0.000 0.458 87 L N 0.256 121.480 121.223 0.001 0.000 2.141 87 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 87 L C 2.558 179.429 176.870 0.002 0.000 1.094 87 L CA 0.821 55.662 54.840 0.002 0.000 0.763 87 L CB -0.337 41.723 42.059 0.001 0.000 0.908 87 L HN 0.122 nan 8.230 nan 0.000 0.437 88 A N 0.078 122.899 122.820 0.001 0.000 1.897 88 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 88 A C 1.855 179.440 177.584 0.002 0.000 1.181 88 A CA 1.064 53.102 52.037 0.001 0.000 0.620 88 A CB -0.158 18.843 19.000 0.001 0.000 0.821 88 A HN 0.274 nan 8.150 nan 0.000 0.443 89 K N -0.204 120.197 120.400 0.002 0.000 2.546 89 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 89 K C 0.089 176.690 176.600 0.002 0.000 1.028 89 K CA 0.165 56.453 56.287 0.002 0.000 1.150 89 K CB -0.151 32.351 32.500 0.003 0.000 0.876 89 K HN 0.187 nan 8.250 nan 0.000 0.508 90 K N 2.433 122.834 120.400 0.002 0.000 3.540 90 K HA -0.216 4.104 4.320 -0.000 0.000 0.274 90 K C -0.654 175.948 176.600 0.003 0.000 0.890 90 K CA 0.459 56.747 56.287 0.002 0.000 0.701 90 K CB -1.687 30.813 32.500 0.001 0.000 1.523 90 K HN 0.527 nan 8.250 nan 0.000 0.450 91 E N 1.051 121.254 120.200 0.004 0.000 2.398 91 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 91 E C 0.188 176.792 176.600 0.007 0.000 1.046 91 E CA -0.474 55.930 56.400 0.007 0.000 0.908 91 E CB 0.476 30.181 29.700 0.009 0.000 0.963 91 E HN 0.295 nan 8.360 nan 0.000 0.431 92 I N 3.552 124.127 120.570 0.008 0.000 2.365 92 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 92 I C 0.029 176.158 176.117 0.019 0.000 1.004 92 I CA -0.389 60.916 61.300 0.009 0.000 1.311 92 I CB 1.001 39.004 38.000 0.005 0.000 1.401 92 I HN 0.611 nan 8.210 nan 0.000 0.491 93 D N 6.246 126.658 120.400 0.021 0.000 2.336 93 D HA 0.129 4.768 4.640 -0.000 0.000 0.249 93 D C 0.637 176.974 176.300 0.061 0.000 1.213 93 D CA -0.162 53.861 54.000 0.037 0.000 0.870 93 D CB 1.100 41.920 40.800 0.033 0.000 1.076 93 D HN 0.341 nan 8.370 nan 0.000 0.483 94 V N 2.473 122.441 119.914 0.089 0.000 3.271 94 V HA 0.343 4.462 4.120 -0.000 0.000 0.327 94 V C 0.253 176.483 176.094 0.227 0.000 1.389 94 V CA -0.437 61.959 62.300 0.160 0.000 1.156 94 V CB -0.327 31.566 31.823 0.116 0.000 1.103 94 V HN 0.332 nan 8.190 nan 0.000 0.453 95 I N 0.839 121.515 120.570 0.178 0.000 2.474 95 I HA 0.683 4.853 4.170 -0.000 0.000 0.294 95 I C -0.247 175.972 176.117 0.170 0.000 1.005 95 I CA -0.031 61.352 61.300 0.138 0.000 1.113 95 I CB 1.786 39.830 38.000 0.073 0.000 1.289 95 I HN 0.196 nan 8.210 nan 0.000 0.436 96 S N 3.826 119.615 115.700 0.149 0.000 2.541 96 S HA 0.521 4.991 4.470 -0.000 0.000 0.280 96 S C -0.557 174.105 174.600 0.103 0.000 1.112 96 S CA -0.614 57.682 58.200 0.161 0.000 0.925 96 S CB 2.841 66.217 63.200 0.294 0.000 1.067 96 S HN 0.498 nan 8.310 nan 0.000 0.479 97 V N 4.089 124.058 119.914 0.091 0.000 2.383 97 V HA 0.444 4.564 4.120 -0.000 0.000 0.261 97 V C -1.849 174.275 176.094 0.051 0.000 0.987 97 V CA -1.767 60.575 62.300 0.071 0.000 0.853 97 V CB 1.071 32.938 31.823 0.072 0.000 1.095 97 V HN 0.765 nan 8.190 nan 0.000 0.461 98 P HA -0.088 nan 4.420 nan 0.000 0.220 98 P C 0.630 177.930 177.300 0.000 0.000 1.144 98 P CA 1.791 64.911 63.100 0.033 0.000 0.800 98 P CB 0.320 32.044 31.700 0.041 0.000 0.772 99 S N -2.617 113.067 115.700 -0.027 0.000 2.794 99 S HA 0.417 4.887 4.470 -0.000 0.000 0.299 99 S C 0.807 175.325 174.600 -0.136 0.000 1.179 99 S CA -0.844 57.309 58.200 -0.079 0.000 0.838 99 S CB 1.598 64.741 63.200 -0.096 0.000 1.206 99 S HN -0.308 nan 8.310 nan 0.000 0.523 100 K N -0.020 120.230 120.400 -0.249 0.000 2.439 100 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 100 K C 0.562 176.843 176.600 -0.531 0.000 1.041 100 K CA 0.701 56.706 56.287 -0.470 0.000 0.970 100 K CB -0.722 31.329 32.500 -0.749 0.000 0.773 100 K HN 0.659 nan 8.250 nan 0.000 0.479 101 c N 0.238 118.641 118.600 -0.328 0.000 3.486 101 c HA 0.374 4.944 4.570 -0.000 0.000 0.264 101 c C -0.236 173.780 174.090 -0.122 0.000 1.756 101 c CA -1.073 55.114 56.329 -0.237 0.000 1.764 101 c CB -0.671 41.667 42.510 -0.285 0.000 3.238 101 c HN 0.100 nan 8.230 nan 0.000 0.524 102 L N 1.828 123.006 121.223 -0.075 0.000 2.372 102 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 102 L C -0.875 176.043 176.870 0.081 0.000 0.989 102 L CA -0.508 54.324 54.840 -0.013 0.000 0.841 102 L CB 0.982 43.012 42.059 -0.048 0.000 1.225 102 L HN 0.329 nan 8.230 nan 0.000 0.414 103 L N 5.026 126.363 121.223 0.190 0.000 2.325 103 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 103 L C -1.313 175.694 176.870 0.228 0.000 1.023 103 L CA -0.664 54.293 54.840 0.194 0.000 0.811 103 L CB 1.637 43.834 42.059 0.230 0.000 1.249 103 L HN 0.625 nan 8.230 nan 0.000 0.431 104 L N 4.595 125.890 121.223 0.120 0.000 2.365 104 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 104 L C -0.855 175.983 176.870 -0.053 0.000 1.000 104 L CA -0.604 54.262 54.840 0.044 0.000 0.819 104 L CB 2.155 44.155 42.059 -0.099 0.000 1.284 104 L HN 0.262 nan 8.230 nan 0.000 0.418 105 V N 2.129 122.045 119.914 0.004 0.000 2.313 105 V HA 0.194 4.314 4.120 -0.000 0.000 0.278 105 V C -0.405 175.637 176.094 -0.087 0.000 1.017 105 V CA -0.598 61.696 62.300 -0.011 0.000 0.823 105 V CB 0.866 32.752 31.823 0.105 0.000 1.010 105 V HN 0.619 nan 8.190 nan 0.000 0.443 106 H N 3.034 122.156 119.070 0.086 0.000 2.970 106 H HA 0.184 4.740 4.556 -0.000 0.000 0.226 106 H C 0.707 176.060 175.328 0.041 0.000 1.909 106 H CA -0.295 55.791 56.048 0.064 0.000 1.388 106 H CB -0.195 29.596 29.762 0.049 0.000 1.773 106 H HN 0.782 nan 8.280 nan 0.000 0.559 107 E N 1.289 121.548 120.200 0.099 0.000 2.376 107 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 107 E C -2.664 173.936 176.600 0.001 0.000 1.009 107 E CA -2.203 54.227 56.400 0.050 0.000 0.902 107 E CB 0.726 30.449 29.700 0.038 0.000 0.972 107 E HN 0.182 nan 8.360 nan 0.000 0.439 108 P HA 0.150 nan 4.420 nan 0.000 0.275 108 P C -1.101 176.069 177.300 -0.217 0.000 1.227 108 P CA -0.309 62.727 63.100 -0.106 0.000 0.781 108 P CB 0.739 32.400 31.700 -0.065 0.000 0.906 109 K N 1.898 122.048 120.400 -0.417 0.000 2.546 109 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 109 K C -1.190 175.017 176.600 -0.655 0.000 0.937 109 K CA -0.701 55.221 56.287 -0.609 0.000 0.833 109 K CB 1.909 33.838 32.500 -0.952 0.000 1.378 109 K HN 0.311 nan 8.250 nan 0.000 0.432 110 L N 2.541 123.585 121.223 -0.298 0.000 2.317 110 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 110 L C 0.055 177.004 176.870 0.132 0.000 1.024 110 L CA -0.968 53.833 54.840 -0.065 0.000 0.810 110 L CB 1.437 43.480 42.059 -0.028 0.000 1.240 110 L HN 0.376 nan 8.230 nan 0.000 0.427 111 K N 0.842 121.404 120.400 0.270 0.000 2.219 111 K HA 0.054 4.374 4.320 -0.000 0.000 0.258 111 K C 0.987 177.656 176.600 0.115 0.000 1.008 111 K CA -0.268 56.166 56.287 0.246 0.000 0.928 111 K CB 1.675 34.275 32.500 0.167 0.000 0.983 111 K HN 0.432 nan 8.250 nan 0.000 0.484 112 V N 1.850 121.812 119.914 0.081 0.000 2.370 112 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 112 V C 1.364 177.481 176.094 0.039 0.000 1.068 112 V CA 2.584 64.913 62.300 0.048 0.000 1.061 112 V CB -0.482 31.360 31.823 0.033 0.000 0.656 112 V HN 0.947 nan 8.190 nan 0.000 0.455 113 D N -0.366 120.059 120.400 0.040 0.000 2.400 113 D HA -0.018 4.622 4.640 -0.000 0.000 0.243 113 D C 1.179 177.501 176.300 0.035 0.000 1.184 113 D CA 0.231 54.250 54.000 0.031 0.000 0.853 113 D CB -0.382 40.432 40.800 0.025 0.000 0.944 113 D HN 0.611 nan 8.370 nan 0.000 0.501 114 L N -1.592 119.655 121.223 0.041 0.000 5.081 114 L HA -0.206 4.134 4.340 -0.000 0.000 0.423 114 L C 0.209 177.107 176.870 0.048 0.000 1.019 114 L CA 0.857 55.718 54.840 0.036 0.000 1.223 114 L CB -2.460 39.612 42.059 0.022 0.000 1.940 114 L HN 0.120 nan 8.230 nan 0.000 0.675 115 T N 1.756 116.354 114.554 0.074 0.000 2.916 115 T HA 0.213 4.563 4.350 -0.000 0.000 0.303 115 T C 0.560 175.344 174.700 0.139 0.000 1.025 115 T CA 0.019 62.175 62.100 0.094 0.000 1.142 115 T CB 1.068 69.993 68.868 0.095 0.000 0.947 115 T HN 0.082 nan 8.240 nan 0.000 0.544 116 K N 2.445 122.908 120.400 0.105 0.000 2.174 116 K HA 0.525 4.845 4.320 -0.000 0.000 0.275 116 K C -0.652 176.064 176.600 0.193 0.000 1.015 116 K CA -0.583 55.753 56.287 0.082 0.000 0.933 116 K CB 0.951 33.468 32.500 0.028 0.000 1.025 116 K HN 0.731 nan 8.250 nan 0.000 0.463 117 Y N -1.008 119.300 120.300 0.014 0.000 2.788 117 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 117 Y C -1.958 173.960 175.900 0.030 0.000 1.287 117 Y CA -1.452 56.659 58.100 0.018 0.000 1.068 117 Y CB 1.041 39.509 38.460 0.014 0.000 1.340 117 Y HN 0.294 nan 8.280 nan 0.000 0.449 118 L N 1.701 123.111 121.223 0.311 0.000 2.386 118 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 118 L C -0.745 176.279 176.870 0.258 0.000 0.993 118 L CA -0.826 54.119 54.840 0.176 0.000 0.819 118 L CB 2.251 44.411 42.059 0.169 0.000 1.294 118 L HN 0.717 nan 8.230 nan 0.000 0.414 119 E N 3.284 123.578 120.200 0.157 0.000 2.267 119 E HA 0.169 4.519 4.350 -0.000 0.000 0.241 119 E C -0.930 175.729 176.600 0.098 0.000 0.950 119 E CA -0.471 56.023 56.400 0.155 0.000 0.776 119 E CB 0.645 30.429 29.700 0.141 0.000 1.207 119 E HN 0.455 nan 8.360 nan 0.000 0.436 120 N N 3.386 122.141 118.700 0.092 0.000 2.406 120 N HA -0.011 4.729 4.740 -0.000 0.000 0.269 120 N C -0.194 175.320 175.510 0.008 0.000 1.210 120 N CA 0.298 53.366 53.050 0.030 0.000 0.966 120 N CB 0.614 39.137 38.487 0.060 0.000 1.293 120 N HN 0.368 nan 8.380 nan 0.000 0.491 121 Q N 1.131 120.952 119.800 0.035 0.000 2.256 121 Q HA 0.434 4.774 4.340 -0.000 0.000 0.254 121 Q C -0.667 175.376 176.000 0.071 0.000 0.916 121 Q CA -0.390 55.427 55.803 0.022 0.000 0.932 121 Q CB 1.680 30.507 28.738 0.148 0.000 1.207 121 Q HN 0.549 nan 8.270 nan 0.000 0.426 122 A N 3.972 126.737 122.820 -0.092 0.000 2.303 122 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 122 A C -1.188 176.391 177.584 -0.008 0.000 1.192 122 A CA -0.443 51.641 52.037 0.078 0.000 0.821 122 A CB 0.443 19.508 19.000 0.109 0.000 1.188 122 A HN 0.571 nan 8.150 nan 0.000 0.492 123 F N 0.324 120.371 119.950 0.161 0.000 2.575 123 F HA 0.715 5.242 4.527 -0.000 0.000 0.330 123 F C 0.378 176.143 175.800 -0.059 0.000 1.056 123 F CA -0.956 57.114 58.000 0.116 0.000 0.964 123 F CB 1.872 40.930 39.000 0.096 0.000 1.258 123 F HN 0.540 nan 8.300 nan 0.000 0.484 124 C N 1.124 120.282 119.300 -0.237 0.000 2.898 124 C HA 0.827 5.287 4.460 -0.000 0.000 0.304 124 C C -1.105 173.430 174.990 -0.759 0.000 1.237 124 C CA -0.990 57.755 59.018 -0.454 0.000 1.529 124 C CB 1.138 28.421 27.740 -0.762 0.000 2.021 124 C HN 0.636 nan 8.230 nan 0.000 0.474 125 F N 0.398 120.293 119.950 -0.092 0.000 2.686 125 F HA 0.303 4.830 4.527 -0.000 0.000 0.311 125 F C 1.098 176.837 175.800 -0.102 0.000 1.128 125 F CA -0.690 57.278 58.000 -0.054 0.000 0.946 125 F CB 0.875 39.864 39.000 -0.019 0.000 1.336 125 F HN 0.493 nan 8.300 nan 0.000 0.457 126 D N 0.360 120.858 120.400 0.162 0.000 2.116 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 126 D C -0.188 176.104 176.300 -0.013 0.000 0.998 126 D CA 2.284 56.325 54.000 0.067 0.000 0.836 126 D CB 0.108 40.989 40.800 0.135 0.000 0.951 126 D HN 0.107 nan 8.370 nan 0.000 0.449 127 F N -0.767 119.098 119.950 -0.142 0.000 2.574 127 F HA 0.484 5.010 4.527 -0.000 0.000 0.313 127 F C -1.221 174.240 175.800 -0.566 0.000 1.130 127 F CA -1.229 56.518 58.000 -0.422 0.000 0.936 127 F CB 1.911 40.564 39.000 -0.577 0.000 1.219 127 F HN -0.220 nan 8.300 nan 0.000 0.445 128 A N 6.009 128.652 122.820 -0.294 0.000 2.399 128 A HA 0.650 4.970 4.320 -0.000 0.000 0.327 128 A C -1.520 175.988 177.584 -0.127 0.000 1.367 128 A CA -0.350 51.575 52.037 -0.187 0.000 0.842 128 A CB -0.442 18.536 19.000 -0.036 0.000 1.142 128 A HN 0.484 nan 8.150 nan 0.000 0.495 129 F N 1.987 122.072 119.950 0.225 0.000 2.412 129 F HA 0.370 4.896 4.527 -0.000 0.000 0.348 129 F C 0.970 176.826 175.800 0.094 0.000 1.102 129 F CA -0.694 57.407 58.000 0.169 0.000 1.196 129 F CB 0.815 39.874 39.000 0.098 0.000 1.144 129 F HN 0.708 nan 8.300 nan 0.000 0.541 130 D N 0.911 121.478 120.400 0.279 0.000 2.469 130 D HA 0.074 4.714 4.640 -0.000 0.000 0.278 130 D C 0.849 177.229 176.300 0.133 0.000 1.231 130 D CA -0.386 53.713 54.000 0.164 0.000 1.075 130 D CB 0.046 40.926 40.800 0.133 0.000 1.121 130 D HN 0.700 nan 8.370 nan 0.000 0.571 131 E N -1.649 118.603 120.200 0.087 0.000 2.358 131 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 131 E C 1.292 177.919 176.600 0.046 0.000 1.010 131 E CA 1.070 57.501 56.400 0.051 0.000 0.856 131 E CB -0.568 29.154 29.700 0.036 0.000 0.795 131 E HN 0.556 nan 8.360 nan 0.000 0.504 132 T N -1.310 113.284 114.554 0.067 0.000 3.081 132 T HA 0.321 4.670 4.350 -0.000 0.000 0.255 132 T C 1.014 175.753 174.700 0.064 0.000 1.113 132 T CA 0.074 62.210 62.100 0.060 0.000 1.082 132 T CB 0.142 69.049 68.868 0.066 0.000 0.939 132 T HN 0.259 nan 8.240 nan 0.000 0.506 133 A N 2.563 125.435 122.820 0.085 0.000 2.492 133 A HA 0.539 4.859 4.320 -0.000 0.000 0.254 133 A C 0.886 178.462 177.584 -0.013 0.000 1.091 133 A CA -0.286 51.786 52.037 0.058 0.000 0.768 133 A CB -0.110 18.943 19.000 0.089 0.000 1.028 133 A HN 0.700 nan 8.150 nan 0.000 0.498 134 S N 2.756 118.443 115.700 -0.021 0.000 2.645 134 S HA 0.190 4.660 4.470 -0.000 0.000 0.266 134 S C 0.934 175.489 174.600 -0.076 0.000 1.258 134 S CA -0.246 57.941 58.200 -0.023 0.000 0.990 134 S CB 0.492 63.686 63.200 -0.010 0.000 0.967 134 S HN 0.660 nan 8.310 nan 0.000 0.556 135 N N 1.223 119.896 118.700 -0.045 0.000 2.043 135 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 135 N C 1.640 177.094 175.510 -0.094 0.000 1.037 135 N CA 1.756 54.755 53.050 -0.086 0.000 0.851 135 N CB -0.842 37.585 38.487 -0.099 0.000 1.027 135 N HN 0.864 nan 8.380 nan 0.000 0.422 136 E N 0.594 120.758 120.200 -0.060 0.000 2.065 136 E HA -0.165 4.185 4.350 -0.000 0.000 0.201 136 E C 1.797 178.358 176.600 -0.066 0.000 1.016 136 E CA 1.313 57.708 56.400 -0.008 0.000 0.818 136 E CB -0.416 29.273 29.700 -0.018 0.000 0.749 136 E HN 0.125 nan 8.360 nan 0.000 0.453 137 V N -0.280 119.567 119.914 -0.112 0.000 2.252 137 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 137 V C 2.451 178.359 176.094 -0.309 0.000 1.056 137 V CA 1.848 64.061 62.300 -0.144 0.000 1.022 137 V CB -0.688 31.102 31.823 -0.055 0.000 0.641 137 V HN 0.216 nan 8.190 nan 0.000 0.445 138 V N -0.826 118.768 119.914 -0.534 0.000 2.287 138 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 138 V C 2.276 178.156 176.094 -0.357 0.000 1.053 138 V CA 2.541 64.293 62.300 -0.914 0.000 1.027 138 V CB -0.845 30.512 31.823 -0.777 0.000 0.646 138 V HN 0.687 nan 8.190 nan 0.000 0.447 139 Y N 1.436 121.550 120.300 -0.310 0.000 2.207 139 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 139 Y C 2.580 178.360 175.900 -0.200 0.000 1.156 139 Y CA 1.729 59.702 58.100 -0.213 0.000 1.182 139 Y CB -0.392 37.952 38.460 -0.194 0.000 0.979 139 Y HN 0.132 nan 8.280 nan 0.000 0.521 140 R N -1.147 119.021 120.500 -0.553 0.000 2.081 140 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 140 R C 1.415 177.284 176.300 -0.719 0.000 1.131 140 R CA 1.864 57.509 56.100 -0.758 0.000 0.960 140 R CB -0.443 29.388 30.300 -0.781 0.000 0.856 140 R HN 0.330 nan 8.270 nan 0.000 0.436 141 F N -0.747 119.061 119.950 -0.238 0.000 2.693 141 F HA 0.128 4.655 4.527 -0.000 0.000 0.303 141 F C 1.658 177.426 175.800 -0.053 0.000 1.097 141 F CA 0.392 58.311 58.000 -0.135 0.000 1.330 141 F CB 0.229 39.075 39.000 -0.256 0.000 1.067 141 F HN 0.077 nan 8.300 nan 0.000 0.565 142 T N -3.938 110.627 114.554 0.018 0.000 3.429 142 T HA 0.376 4.725 4.350 -0.000 0.000 0.212 142 T C 2.120 176.834 174.700 0.025 0.000 0.980 142 T CA 0.621 62.762 62.100 0.070 0.000 1.201 142 T CB -0.707 68.226 68.868 0.108 0.000 1.289 142 T HN -0.101 nan 8.240 nan 0.000 0.346 143 A N 1.684 124.518 122.820 0.023 0.000 1.898 143 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 143 A C 2.496 180.109 177.584 0.050 0.000 1.181 143 A CA 1.928 54.086 52.037 0.202 0.000 0.620 143 A CB -0.911 18.351 19.000 0.437 0.000 0.819 143 A HN 0.591 nan 8.150 nan 0.000 0.442 144 R N 0.188 120.407 120.500 -0.469 0.000 2.122 144 R HA -0.165 4.175 4.340 -0.000 0.000 0.236 144 R C -1.147 175.037 176.300 -0.194 0.000 1.129 144 R CA 2.392 58.221 56.100 -0.452 0.000 0.925 144 R CB -1.446 28.417 30.300 -0.728 0.000 0.850 144 R HN 0.353 nan 8.270 nan 0.000 0.431 145 P HA -0.113 nan 4.420 nan 0.000 0.234 145 P C 0.396 177.635 177.300 -0.102 0.000 1.162 145 P CA 1.133 64.173 63.100 -0.099 0.000 0.759 145 P CB 0.038 31.707 31.700 -0.051 0.000 0.813 146 L N -2.637 118.494 121.223 -0.152 0.000 2.515 146 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 146 L C 2.048 178.629 176.870 -0.483 0.000 1.079 146 L CA 0.242 54.899 54.840 -0.305 0.000 0.857 146 L CB -0.328 41.517 42.059 -0.357 0.000 1.050 146 L HN -0.168 nan 8.230 nan 0.000 0.476 147 V N -0.057 119.651 119.914 -0.343 0.000 2.231 147 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 147 V C 2.481 178.548 176.094 -0.044 0.000 1.054 147 V CA 1.868 64.042 62.300 -0.210 0.000 1.015 147 V CB -0.610 31.229 31.823 0.027 0.000 0.638 147 V HN 0.496 nan 8.190 nan 0.000 0.444 148 Q N -0.271 119.520 119.800 -0.014 0.000 2.197 148 Q HA -0.277 4.063 4.340 -0.000 0.000 0.211 148 Q C 2.312 178.327 176.000 0.025 0.000 0.993 148 Q CA 2.498 58.325 55.803 0.041 0.000 0.883 148 Q CB -0.483 28.269 28.738 0.022 0.000 0.916 148 Q HN 0.744 nan 8.270 nan 0.000 0.418 149 T N 1.424 115.927 114.554 -0.086 0.000 2.849 149 T HA -0.147 4.202 4.350 -0.000 0.000 0.270 149 T C 1.840 176.446 174.700 -0.157 0.000 1.066 149 T CA 1.399 63.429 62.100 -0.117 0.000 1.130 149 T CB -0.331 68.433 68.868 -0.173 0.000 0.864 149 T HN 0.549 nan 8.240 nan 0.000 0.481 150 I N -2.390 118.054 120.570 -0.210 0.000 2.617 150 I HA 0.089 4.259 4.170 -0.000 0.000 0.256 150 I C 1.895 177.829 176.117 -0.305 0.000 1.167 150 I CA 1.172 62.307 61.300 -0.274 0.000 1.469 150 I CB -0.583 37.229 38.000 -0.313 0.000 1.098 150 I HN 0.028 nan 8.210 nan 0.000 0.436 151 F N 2.253 122.071 119.950 -0.221 0.000 2.259 151 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 151 F C 2.280 178.052 175.800 -0.046 0.000 1.088 151 F CA 1.192 59.050 58.000 -0.237 0.000 1.358 151 F CB -0.231 38.282 39.000 -0.812 0.000 1.040 151 F HN 0.079 nan 8.300 nan 0.000 0.505 152 E N -0.150 120.103 120.200 0.087 0.000 2.512 152 E HA 0.109 4.459 4.350 -0.000 0.000 0.195 152 E C 1.437 178.008 176.600 -0.048 0.000 1.083 152 E CA 0.490 56.949 56.400 0.100 0.000 0.873 152 E CB -0.296 29.447 29.700 0.072 0.000 0.897 152 E HN 0.431 nan 8.360 nan 0.000 0.514 153 G N 1.013 109.629 108.800 -0.306 0.000 2.149 153 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 153 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 153 G C 0.333 175.049 174.900 -0.307 0.000 1.018 153 G CA -0.193 44.555 45.100 -0.587 0.000 0.728 153 G HN 0.491 nan 8.290 nan 0.000 0.508 154 G N -0.931 107.733 108.800 -0.227 0.000 2.613 154 G HA2 0.704 4.664 3.960 -0.000 0.000 0.303 154 G HA3 0.704 4.664 3.960 -0.000 0.000 0.303 154 G C -0.422 174.389 174.900 -0.149 0.000 1.312 154 G CA -0.847 44.163 45.100 -0.151 0.000 1.036 154 G HN 0.360 nan 8.290 nan 0.000 0.513 155 K N -0.229 120.107 120.400 -0.107 0.000 2.463 155 K HA 0.631 4.951 4.320 -0.000 0.000 0.255 155 K C -0.596 175.952 176.600 -0.088 0.000 0.942 155 K CA -0.436 55.805 56.287 -0.076 0.000 0.814 155 K CB 2.240 34.718 32.500 -0.038 0.000 1.122 155 K HN 0.594 nan 8.250 nan 0.000 0.425 156 A N 1.482 124.273 122.820 -0.048 0.000 2.350 156 A HA 0.845 5.165 4.320 -0.000 0.000 0.318 156 A C -0.718 177.003 177.584 0.229 0.000 1.132 156 A CA -0.717 51.316 52.037 -0.006 0.000 0.811 156 A CB 1.445 20.227 19.000 -0.364 0.000 1.313 156 A HN 0.673 nan 8.150 nan 0.000 0.454 157 T N -2.185 112.421 114.554 0.088 0.000 3.237 157 T HA 0.472 4.822 4.350 -0.000 0.000 0.319 157 T C -1.107 173.312 174.700 -0.469 0.000 1.037 157 T CA -0.447 61.497 62.100 -0.261 0.000 1.048 157 T CB 0.382 68.917 68.868 -0.554 0.000 1.081 157 T HN 1.159 nan 8.240 nan 0.000 0.455 158 C N 4.609 123.591 119.300 -0.530 0.000 2.322 158 C HA 0.827 5.287 4.460 -0.000 0.000 0.324 158 C C -0.874 173.839 174.990 -0.462 0.000 1.284 158 C CA -0.776 58.004 59.018 -0.397 0.000 1.606 158 C CB -0.928 26.676 27.740 -0.226 0.000 2.251 158 C HN 0.890 nan 8.230 nan 0.000 0.502 159 F N 4.317 124.294 119.950 0.045 0.000 2.458 159 F HA 0.600 5.127 4.527 -0.000 0.000 0.336 159 F C 0.654 176.500 175.800 0.076 0.000 1.114 159 F CA -0.624 57.416 58.000 0.067 0.000 0.987 159 F CB 1.424 40.494 39.000 0.117 0.000 1.130 159 F HN 0.738 nan 8.300 nan 0.000 0.458 160 A N 4.091 127.072 122.820 0.268 0.000 2.252 160 A HA 0.557 4.877 4.320 -0.000 0.000 0.309 160 A C -1.789 175.936 177.584 0.235 0.000 1.285 160 A CA -0.421 51.722 52.037 0.176 0.000 0.900 160 A CB 0.170 19.218 19.000 0.080 0.000 1.157 160 A HN 0.738 nan 8.150 nan 0.000 0.536 161 Y N 1.791 122.143 120.300 0.087 0.000 2.457 161 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 161 Y C 0.099 176.024 175.900 0.042 0.000 0.994 161 Y CA 0.258 58.398 58.100 0.067 0.000 1.031 161 Y CB 1.906 40.445 38.460 0.132 0.000 1.246 161 Y HN 1.341 nan 8.280 nan 0.000 0.449 162 G N 4.444 112.870 108.800 -0.623 0.000 2.336 162 G HA2 0.202 4.162 3.960 -0.000 0.000 0.300 162 G HA3 0.202 4.162 3.960 -0.000 0.000 0.300 162 G C -1.725 172.943 174.900 -0.385 0.000 1.375 162 G CA -0.677 44.177 45.100 -0.410 0.000 0.885 162 G HN 0.926 nan 8.290 nan 0.000 0.599 163 Q N -0.571 119.071 119.800 -0.263 0.000 2.700 163 Q HA 0.409 4.749 4.340 -0.000 0.000 0.232 163 Q C -0.073 175.790 176.000 -0.229 0.000 1.110 163 Q CA 0.701 56.340 55.803 -0.272 0.000 1.026 163 Q CB 0.160 28.747 28.738 -0.251 0.000 1.311 163 Q HN 0.453 nan 8.270 nan 0.000 0.583 164 T N 0.550 114.954 114.554 -0.249 0.000 2.851 164 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 164 T C 0.791 175.408 174.700 -0.139 0.000 0.977 164 T CA 0.296 62.289 62.100 -0.179 0.000 1.126 164 T CB 0.687 69.447 68.868 -0.180 0.000 0.916 164 T HN 0.982 nan 8.240 nan 0.000 0.529 165 G N 2.136 110.880 108.800 -0.094 0.000 2.143 165 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 165 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 165 G C 1.087 175.949 174.900 -0.063 0.000 0.981 165 G CA 0.551 45.611 45.100 -0.067 0.000 0.665 165 G HN 0.930 nan 8.290 nan 0.000 0.528 166 S N -1.397 114.260 115.700 -0.070 0.000 2.425 166 S HA 0.442 4.912 4.470 -0.000 0.000 0.225 166 S C 2.060 176.627 174.600 -0.055 0.000 1.024 166 S CA 1.664 59.828 58.200 -0.059 0.000 0.951 166 S CB 0.413 63.576 63.200 -0.063 0.000 0.796 166 S HN 2.190 nan 8.310 nan 0.000 0.498 167 G N 0.970 109.746 108.800 -0.041 0.000 3.033 167 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.208 167 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.208 167 G C 0.804 175.724 174.900 0.033 0.000 1.006 167 G CA 0.089 45.174 45.100 -0.025 0.000 0.808 167 G HN 0.339 nan 8.290 nan 0.000 0.499 168 K N 0.295 120.704 120.400 0.014 0.000 2.081 168 K HA -0.241 4.079 4.320 -0.000 0.000 0.222 168 K C 2.406 179.028 176.600 0.036 0.000 1.055 168 K CA 2.493 58.795 56.287 0.025 0.000 0.954 168 K CB -0.557 31.953 32.500 0.015 0.000 0.732 168 K HN 0.356 nan 8.250 nan 0.000 0.458 169 T N -0.132 114.455 114.554 0.055 0.000 2.777 169 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 169 T C 1.663 176.405 174.700 0.069 0.000 1.040 169 T CA 1.272 63.417 62.100 0.074 0.000 1.141 169 T CB -0.348 68.568 68.868 0.081 0.000 0.868 169 T HN 0.361 nan 8.240 nan 0.000 0.444 170 H N 0.869 119.927 119.070 -0.019 0.000 2.489 170 H HA -0.027 4.529 4.556 -0.000 0.000 0.293 170 H C 1.803 177.091 175.328 -0.066 0.000 1.066 170 H CA 1.482 57.511 56.048 -0.032 0.000 1.305 170 H CB -0.156 29.588 29.762 -0.031 0.000 1.386 170 H HN 0.239 nan 8.280 nan 0.000 0.551 171 T N 0.707 115.314 114.554 0.089 0.000 2.939 171 T HA -0.001 4.349 4.350 -0.000 0.000 0.254 171 T C 2.145 176.720 174.700 -0.208 0.000 1.041 171 T CA 0.859 62.947 62.100 -0.021 0.000 1.142 171 T CB 0.186 69.054 68.868 -0.001 0.000 0.874 171 T HN 0.164 nan 8.240 nan 0.000 0.452 172 M N 0.882 120.332 119.600 -0.250 0.000 2.115 172 M HA 0.228 4.708 4.480 -0.000 0.000 0.261 172 M C 2.754 178.718 176.300 -0.560 0.000 1.079 172 M CA 1.422 56.361 55.300 -0.603 0.000 1.143 172 M CB -1.743 30.520 32.600 -0.562 0.000 1.332 172 M HN 0.314 nan 8.290 nan 0.000 0.421 173 G N -0.584 108.219 108.800 0.005 0.000 2.464 173 G HA2 0.340 4.300 3.960 -0.000 0.000 0.217 173 G HA3 0.340 4.300 3.960 -0.000 0.000 0.217 173 G C 0.609 175.509 174.900 0.000 0.000 1.138 173 G CA 0.710 45.960 45.100 0.250 0.000 0.793 173 G HN 0.783 nan 8.290 nan 0.000 0.539 174 G N -1.778 106.931 108.800 -0.151 0.000 2.697 174 G HA2 0.465 4.425 3.960 -0.000 0.000 0.684 174 G HA3 0.465 4.425 3.960 -0.000 0.000 0.684 174 G C -0.355 174.352 174.900 -0.320 0.000 1.274 174 G CA 0.134 45.086 45.100 -0.247 0.000 0.806 174 G HN 0.757 nan 8.290 nan 0.000 0.644 182 N N -0.175 118.508 118.700 -0.027 0.000 3.326 182 N HA 0.285 5.025 4.740 -0.000 0.000 0.234 182 N C 0.164 175.631 175.510 -0.072 0.000 1.050 182 N CA 0.511 53.529 53.050 -0.053 0.000 1.141 182 N CB -0.793 37.671 38.487 -0.039 0.000 1.551 182 N HN 0.600 nan 8.380 nan 0.000 0.630 183 A N 0.666 123.453 122.820 -0.054 0.000 2.677 183 A HA 0.242 4.562 4.320 -0.000 0.000 0.238 183 A C 1.324 178.854 177.584 -0.090 0.000 1.157 183 A CA 2.096 54.092 52.037 -0.068 0.000 0.879 183 A CB -0.478 18.485 19.000 -0.062 0.000 1.054 183 A HN 1.374 nan 8.150 nan 0.000 0.521 184 S N -1.790 113.843 115.700 -0.111 0.000 1.860 184 S HA -0.229 4.241 4.470 -0.000 0.000 0.241 184 S C 0.904 175.418 174.600 -0.143 0.000 1.007 184 S CA 1.613 59.743 58.200 -0.116 0.000 1.412 184 S CB -1.744 61.408 63.200 -0.081 0.000 1.757 184 S HN 0.965 nan 8.310 nan 0.000 0.547 185 K N 2.026 122.334 120.400 -0.154 0.000 2.354 185 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 185 K C 1.284 177.744 176.600 -0.233 0.000 1.045 185 K CA 0.509 56.691 56.287 -0.175 0.000 1.026 185 K CB 0.431 32.834 32.500 -0.162 0.000 0.866 185 K HN 0.590 nan 8.250 nan 0.000 0.530 186 G N 0.899 109.554 108.800 -0.242 0.000 2.507 186 G HA2 0.150 4.110 3.960 -0.000 0.000 0.271 186 G HA3 0.150 4.110 3.960 -0.000 0.000 0.271 186 G C 0.870 175.535 174.900 -0.392 0.000 1.189 186 G CA -0.596 44.328 45.100 -0.293 0.000 0.859 186 G HN 0.004 nan 8.290 nan 0.000 0.542 187 I N 0.166 120.450 120.570 -0.478 0.000 2.399 187 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 187 I C 1.997 177.740 176.117 -0.623 0.000 1.146 187 I CA 1.184 62.132 61.300 -0.587 0.000 1.412 187 I CB -0.292 37.449 38.000 -0.431 0.000 1.076 187 I HN 0.512 nan 8.210 nan 0.000 0.432 188 Y N 0.884 120.880 120.300 -0.506 0.000 2.089 188 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 188 Y C 2.710 178.231 175.900 -0.631 0.000 1.139 188 Y CA 1.254 58.931 58.100 -0.705 0.000 1.123 188 Y CB -1.261 36.670 38.460 -0.882 0.000 0.980 188 Y HN 0.097 nan 8.280 nan 0.000 0.493 189 A N 0.606 123.233 122.820 -0.323 0.000 1.837 189 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 189 A C 2.335 179.716 177.584 -0.338 0.000 1.210 189 A CA 2.547 54.409 52.037 -0.293 0.000 0.632 189 A CB -1.176 17.689 19.000 -0.226 0.000 0.843 189 A HN 0.471 nan 8.150 nan 0.000 0.448 190 M N -0.715 118.602 119.600 -0.471 0.000 2.147 190 M HA -0.328 4.152 4.480 -0.000 0.000 0.253 190 M C 2.492 178.451 176.300 -0.568 0.000 1.075 190 M CA 2.076 56.989 55.300 -0.644 0.000 1.085 190 M CB -0.677 31.181 32.600 -1.237 0.000 1.305 190 M HN 0.557 nan 8.290 nan 0.000 0.409 191 A N -0.549 121.904 122.820 -0.612 0.000 1.940 191 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 191 A C 2.270 179.829 177.584 -0.042 0.000 1.176 191 A CA 2.237 54.228 52.037 -0.076 0.000 0.631 191 A CB -0.777 18.228 19.000 0.008 0.000 0.814 191 A HN 0.497 nan 8.150 nan 0.000 0.446 192 S N -0.711 114.879 115.700 -0.183 0.000 2.343 192 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 192 S C 2.095 176.602 174.600 -0.155 0.000 1.033 192 S CA 1.607 59.682 58.200 -0.209 0.000 1.014 192 S CB -0.397 62.658 63.200 -0.242 0.000 0.915 192 S HN 0.627 nan 8.310 nan 0.000 0.435 193 R N 1.899 122.351 120.500 -0.080 0.000 2.159 193 R HA -0.172 4.168 4.340 -0.000 0.000 0.252 193 R C 1.166 177.511 176.300 0.075 0.000 1.144 193 R CA 2.239 58.355 56.100 0.027 0.000 0.961 193 R CB -0.967 29.326 30.300 -0.010 0.000 0.877 193 R HN 0.294 nan 8.270 nan 0.000 0.444 194 D N -0.926 119.517 120.400 0.072 0.000 2.347 194 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 194 D C 1.665 178.032 176.300 0.112 0.000 0.976 194 D CA 0.613 54.676 54.000 0.105 0.000 0.884 194 D CB 0.126 41.018 40.800 0.153 0.000 0.915 194 D HN 0.121 nan 8.370 nan 0.000 0.526 195 V N 0.359 120.326 119.914 0.089 0.000 2.488 195 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 195 V C 1.883 178.116 176.094 0.233 0.000 1.046 195 V CA 1.024 63.434 62.300 0.182 0.000 1.053 195 V CB -0.329 31.481 31.823 -0.022 0.000 0.679 195 V HN 0.052 nan 8.190 nan 0.000 0.458 196 F N -0.363 119.678 119.950 0.152 0.000 2.128 196 F HA -0.049 4.477 4.527 -0.000 0.000 0.295 196 F C 2.025 177.867 175.800 0.071 0.000 1.100 196 F CA 0.872 58.939 58.000 0.111 0.000 1.260 196 F CB -1.081 37.956 39.000 0.062 0.000 1.009 196 F HN 0.076 nan 8.300 nan 0.000 0.476 197 L N -0.783 120.584 121.223 0.240 0.000 2.263 197 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 197 L C 2.104 179.004 176.870 0.049 0.000 1.111 197 L CA 1.289 56.198 54.840 0.115 0.000 0.773 197 L CB -1.085 41.020 42.059 0.076 0.000 0.906 197 L HN 0.099 nan 8.230 nan 0.000 0.439 198 L N -1.289 119.932 121.223 -0.004 0.000 2.477 198 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 198 L C 2.321 179.049 176.870 -0.238 0.000 1.106 198 L CA 0.823 55.528 54.840 -0.226 0.000 0.851 198 L CB -0.338 41.354 42.059 -0.612 0.000 0.994 198 L HN 0.292 nan 8.230 nan 0.000 0.462 199 K N 0.206 120.646 120.400 0.066 0.000 2.067 199 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 199 K C 1.362 178.081 176.600 0.198 0.000 1.048 199 K CA 1.424 57.883 56.287 0.287 0.000 0.954 199 K CB -0.247 32.533 32.500 0.466 0.000 0.737 199 K HN 0.294 nan 8.250 nan 0.000 0.444 200 N N 1.225 120.009 118.700 0.140 0.000 2.471 200 N HA -0.075 4.665 4.740 -0.000 0.000 0.205 200 N C -0.514 175.023 175.510 0.045 0.000 1.251 200 N CA 0.102 53.199 53.050 0.078 0.000 0.843 200 N CB 0.033 38.547 38.487 0.045 0.000 1.044 200 N HN 0.315 nan 8.380 nan 0.000 0.461 201 Q N 0.133 119.963 119.800 0.050 0.000 2.259 201 Q HA 0.180 4.520 4.340 -0.000 0.000 0.249 201 Q C -1.605 174.364 176.000 -0.051 0.000 0.914 201 Q CA -2.000 53.793 55.803 -0.016 0.000 0.904 201 Q CB 1.362 30.072 28.738 -0.047 0.000 1.213 201 Q HN 0.095 nan 8.270 nan 0.000 0.428 202 P HA -0.317 nan 4.420 nan 0.000 0.216 202 P C 0.850 178.074 177.300 -0.126 0.000 1.167 202 P CA 2.010 65.059 63.100 -0.085 0.000 0.933 202 P CB 0.046 31.690 31.700 -0.093 0.000 0.793 203 R N -1.532 118.815 120.500 -0.256 0.000 2.127 203 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 203 R C 1.606 177.702 176.300 -0.339 0.000 1.134 203 R CA 1.733 57.604 56.100 -0.382 0.000 0.975 203 R CB -1.441 28.467 30.300 -0.652 0.000 0.865 203 R HN 0.334 nan 8.270 nan 0.000 0.447 204 Y N 0.054 120.341 120.300 -0.022 0.000 2.485 204 Y HA 0.327 4.876 4.550 -0.000 0.000 0.260 204 Y C 2.063 177.987 175.900 0.040 0.000 1.173 204 Y CA -0.697 57.418 58.100 0.025 0.000 1.252 204 Y CB 0.431 38.877 38.460 -0.023 0.000 1.123 204 Y HN -0.060 nan 8.280 nan 0.000 0.524 205 R N 0.218 120.782 120.500 0.108 0.000 2.100 205 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 205 R C 0.804 177.141 176.300 0.062 0.000 1.091 205 R CA 0.590 56.738 56.100 0.080 0.000 0.986 205 R CB -0.023 30.297 30.300 0.035 0.000 0.888 205 R HN 0.303 nan 8.270 nan 0.000 0.444 206 N N 0.933 119.662 118.700 0.048 0.000 2.485 206 N HA -0.034 4.706 4.740 -0.000 0.000 0.199 206 N C 0.991 176.526 175.510 0.042 0.000 1.236 206 N CA 0.405 53.477 53.050 0.035 0.000 0.852 206 N CB 0.367 38.867 38.487 0.021 0.000 1.018 206 N HN 0.135 nan 8.380 nan 0.000 0.457 207 L N 0.164 121.423 121.223 0.061 0.000 2.357 207 L HA 0.131 4.471 4.340 -0.000 0.000 0.211 207 L C 0.094 176.962 176.870 -0.004 0.000 1.075 207 L CA 0.567 55.421 54.840 0.023 0.000 0.830 207 L CB -0.867 41.216 42.059 0.040 0.000 0.996 207 L HN 0.218 nan 8.230 nan 0.000 0.467 208 N N 0.416 119.131 118.700 0.025 0.000 2.708 208 N HA -0.204 4.536 4.740 -0.000 0.000 0.255 208 N C -0.708 174.803 175.510 0.002 0.000 1.046 208 N CA -0.108 52.952 53.050 0.017 0.000 0.715 208 N CB -1.129 37.364 38.487 0.011 0.000 0.895 208 N HN 0.096 nan 8.380 nan 0.000 0.545 209 L N 0.305 121.533 121.223 0.009 0.000 2.352 209 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 209 L C 0.546 177.416 176.870 -0.000 0.000 1.034 209 L CA -0.266 54.565 54.840 -0.015 0.000 0.806 209 L CB 1.213 43.239 42.059 -0.055 0.000 1.244 209 L HN 0.143 nan 8.230 nan 0.000 0.447 210 E N -0.176 120.001 120.200 -0.038 0.000 2.212 210 E HA 0.567 4.917 4.350 -0.000 0.000 0.268 210 E C -1.556 174.913 176.600 -0.219 0.000 0.902 210 E CA -0.703 55.616 56.400 -0.135 0.000 0.779 210 E CB 2.195 31.770 29.700 -0.207 0.000 1.172 210 E HN 0.266 nan 8.360 nan 0.000 0.409 211 V N 4.360 124.153 119.914 -0.201 0.000 2.407 211 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 211 V C -1.013 174.919 176.094 -0.270 0.000 1.037 211 V CA -0.377 61.835 62.300 -0.146 0.000 0.900 211 V CB 0.268 32.097 31.823 0.010 0.000 0.983 211 V HN 0.574 nan 8.190 nan 0.000 0.459 212 Y N 2.931 123.271 120.300 0.067 0.000 2.485 212 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 212 Y C -0.020 175.921 175.900 0.068 0.000 0.998 212 Y CA -0.921 57.225 58.100 0.077 0.000 1.059 212 Y CB 2.265 40.758 38.460 0.055 0.000 1.234 212 Y HN 0.335 nan 8.280 nan 0.000 0.461 213 V N 1.703 121.776 119.914 0.264 0.000 2.789 213 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 213 V C -0.744 175.316 176.094 -0.058 0.000 1.073 213 V CA -0.688 61.646 62.300 0.057 0.000 0.921 213 V CB 2.480 34.396 31.823 0.154 0.000 1.009 213 V HN 0.882 nan 8.190 nan 0.000 0.426 214 T N 1.418 115.771 114.554 -0.335 0.000 2.900 214 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 214 T C -1.371 173.135 174.700 -0.324 0.000 1.044 214 T CA -0.577 61.435 62.100 -0.147 0.000 0.995 214 T CB 1.943 70.851 68.868 0.067 0.000 1.072 214 T HN 0.350 nan 8.240 nan 0.000 0.473 215 F N 4.243 124.048 119.950 -0.241 0.000 2.579 215 F HA 0.736 5.263 4.527 -0.000 0.000 0.325 215 F C -1.714 174.101 175.800 0.025 0.000 1.162 215 F CA -2.438 55.405 58.000 -0.262 0.000 0.946 215 F CB 1.332 40.184 39.000 -0.247 0.000 1.211 215 F HN 0.804 nan 8.300 nan 0.000 0.447 216 F N 2.628 122.597 119.950 0.033 0.000 2.662 216 F HA 0.735 5.262 4.527 -0.000 0.000 0.312 216 F C -1.433 174.341 175.800 -0.044 0.000 1.113 216 F CA -1.104 56.870 58.000 -0.043 0.000 0.951 216 F CB 1.708 40.738 39.000 0.050 0.000 1.344 216 F HN 0.441 nan 8.300 nan 0.000 0.462 217 E N 2.402 122.772 120.200 0.283 0.000 2.248 217 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 217 E C -1.821 175.023 176.600 0.407 0.000 0.877 217 E CA -0.806 55.713 56.400 0.199 0.000 0.759 217 E CB 2.175 31.871 29.700 -0.008 0.000 1.182 217 E HN 0.782 nan 8.360 nan 0.000 0.418 218 I N 4.130 124.915 120.570 0.358 0.000 2.377 218 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 218 I C -1.270 174.974 176.117 0.211 0.000 0.987 218 I CA -1.016 60.503 61.300 0.365 0.000 1.185 218 I CB 1.238 39.446 38.000 0.347 0.000 1.341 218 I HN 0.550 nan 8.210 nan 0.000 0.455 219 Y N 6.965 127.318 120.300 0.088 0.000 2.317 219 Y HA 0.295 4.845 4.550 -0.000 0.000 0.329 219 Y C -0.388 175.530 175.900 0.030 0.000 1.101 219 Y CA -1.617 56.435 58.100 -0.081 0.000 1.228 219 Y CB 0.757 39.030 38.460 -0.310 0.000 1.123 219 Y HN 0.739 nan 8.280 nan 0.000 0.457 220 N N 4.216 123.116 118.700 0.332 0.000 2.402 220 N HA -0.124 4.616 4.740 -0.000 0.000 0.292 220 N C 0.219 175.866 175.510 0.229 0.000 1.488 220 N CA 1.129 54.338 53.050 0.266 0.000 0.667 220 N CB -0.251 38.453 38.487 0.363 0.000 0.954 220 N HN 1.365 nan 8.380 nan 0.000 0.478 221 G N 1.973 110.858 108.800 0.142 0.000 3.147 221 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.605 221 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.605 221 G C 0.055 175.033 174.900 0.130 0.000 1.632 221 G CA 0.516 45.681 45.100 0.108 0.000 1.148 221 G HN 0.850 nan 8.290 nan 0.000 0.587 222 K N -2.326 118.098 120.400 0.039 0.000 2.314 222 K HA -0.173 4.147 4.320 -0.000 0.000 0.462 222 K C 0.738 177.326 176.600 -0.020 0.000 1.492 222 K CA 1.030 57.287 56.287 -0.050 0.000 1.069 222 K CB -1.232 31.159 32.500 -0.181 0.000 1.481 222 K HN 1.372 nan 8.250 nan 0.000 0.850 223 V N 0.662 120.469 119.914 -0.178 0.000 2.732 223 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 223 V C -0.332 175.587 176.094 -0.292 0.000 1.053 223 V CA -0.613 61.644 62.300 -0.073 0.000 0.957 223 V CB 1.081 32.803 31.823 -0.168 0.000 1.018 223 V HN 0.478 nan 8.190 nan 0.000 0.452 224 F N 1.369 121.343 119.950 0.040 0.000 2.577 224 F HA 0.336 4.863 4.527 -0.000 0.000 0.344 224 F C 0.135 175.960 175.800 0.041 0.000 1.145 224 F CA -1.115 56.895 58.000 0.016 0.000 0.996 224 F CB 1.006 40.005 39.000 -0.002 0.000 1.248 224 F HN 0.474 nan 8.300 nan 0.000 0.447 225 D N 3.922 124.413 120.400 0.153 0.000 2.412 225 D HA 0.036 4.676 4.640 -0.000 0.000 0.257 225 D C 0.849 177.197 176.300 0.080 0.000 1.217 225 D CA 0.353 54.432 54.000 0.132 0.000 0.897 225 D CB 0.994 41.846 40.800 0.088 0.000 1.132 225 D HN 0.638 nan 8.370 nan 0.000 0.493 226 L N 3.687 124.912 121.223 0.004 0.000 2.599 226 L HA 0.003 4.343 4.340 -0.000 0.000 0.230 226 L C 1.767 178.611 176.870 -0.044 0.000 1.141 226 L CA 0.231 55.004 54.840 -0.111 0.000 0.877 226 L CB 0.039 41.828 42.059 -0.450 0.000 1.009 226 L HN 0.428 nan 8.230 nan 0.000 0.447 227 L N -0.978 120.248 121.223 0.005 0.000 2.693 227 L HA 0.174 4.514 4.340 -0.000 0.000 0.235 227 L C 0.723 177.598 176.870 0.009 0.000 1.127 227 L CA 0.113 54.920 54.840 -0.055 0.000 0.914 227 L CB 0.148 42.121 42.059 -0.143 0.000 1.193 227 L HN 0.161 nan 8.230 nan 0.000 0.502 228 N N 0.898 119.634 118.700 0.061 0.000 2.517 228 N HA 0.077 4.817 4.740 -0.000 0.000 0.285 228 N C -0.682 174.860 175.510 0.054 0.000 1.528 228 N CA -0.109 52.993 53.050 0.086 0.000 0.892 228 N CB 0.320 38.869 38.487 0.104 0.000 1.356 228 N HN -0.179 nan 8.380 nan 0.000 0.495 229 K N 1.558 121.980 120.400 0.036 0.000 3.619 229 K HA -0.178 4.141 4.320 -0.000 0.000 0.275 229 K C -0.313 176.312 176.600 0.041 0.000 0.993 229 K CA 0.214 56.518 56.287 0.028 0.000 0.787 229 K CB -0.881 31.635 32.500 0.027 0.000 1.431 229 K HN 0.407 nan 8.250 nan 0.000 0.451 230 K N -2.976 117.455 120.400 0.052 0.000 2.927 230 K HA -0.257 4.062 4.320 -0.000 0.000 0.265 230 K C 0.254 176.941 176.600 0.144 0.000 1.037 230 K CA 1.461 57.815 56.287 0.113 0.000 0.783 230 K CB -1.602 30.946 32.500 0.081 0.000 1.211 230 K HN 0.714 nan 8.250 nan 0.000 0.470 231 A N 2.075 124.938 122.820 0.072 0.000 2.526 231 A HA 0.029 4.349 4.320 -0.000 0.000 0.267 231 A C 0.657 178.217 177.584 -0.040 0.000 1.095 231 A CA 0.377 52.427 52.037 0.022 0.000 0.775 231 A CB -0.102 18.903 19.000 0.008 0.000 1.036 231 A HN 0.293 nan 8.150 nan 0.000 0.510 232 K N 2.639 122.964 120.400 -0.125 0.000 2.527 232 K HA 0.273 4.593 4.320 -0.000 0.000 0.278 232 K C -0.680 175.743 176.600 -0.295 0.000 0.981 232 K CA 0.402 56.443 56.287 -0.410 0.000 1.009 232 K CB 0.105 32.328 32.500 -0.462 0.000 0.895 232 K HN 0.649 nan 8.250 nan 0.000 0.493 233 L N 3.750 124.765 121.223 -0.348 0.000 2.341 233 L HA 0.535 4.875 4.340 -0.000 0.000 0.267 233 L C 0.092 176.832 176.870 -0.217 0.000 1.009 233 L CA -1.355 53.349 54.840 -0.227 0.000 0.819 233 L CB 1.831 43.774 42.059 -0.194 0.000 1.323 233 L HN 0.560 nan 8.230 nan 0.000 0.425 234 R N 1.174 121.580 120.500 -0.156 0.000 2.368 234 R HA 0.533 4.873 4.340 -0.000 0.000 0.302 234 R C -1.017 175.216 176.300 -0.111 0.000 1.002 234 R CA -0.662 55.362 56.100 -0.126 0.000 0.929 234 R CB 1.993 32.235 30.300 -0.096 0.000 1.073 234 R HN 0.299 nan 8.270 nan 0.000 0.464 235 V N 5.285 125.142 119.914 -0.095 0.000 2.370 235 V HA 0.349 4.469 4.120 -0.000 0.000 0.283 235 V C -0.241 175.821 176.094 -0.052 0.000 1.023 235 V CA -0.711 61.543 62.300 -0.076 0.000 0.857 235 V CB 1.480 33.263 31.823 -0.066 0.000 0.985 235 V HN 0.452 nan 8.190 nan 0.000 0.443 236 L N 3.827 125.023 121.223 -0.045 0.000 2.319 236 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 236 L C -0.054 176.804 176.870 -0.020 0.000 1.011 236 L CA -0.195 54.626 54.840 -0.031 0.000 0.818 236 L CB 1.856 43.896 42.059 -0.032 0.000 1.316 236 L HN 0.657 nan 8.230 nan 0.000 0.432 237 E N 1.684 121.876 120.200 -0.013 0.000 2.279 237 E HA 0.206 4.556 4.350 -0.000 0.000 0.252 237 E C -1.274 175.323 176.600 -0.004 0.000 0.894 237 E CA -0.548 55.849 56.400 -0.005 0.000 0.785 237 E CB 1.153 30.852 29.700 -0.001 0.000 1.237 237 E HN 0.721 nan 8.360 nan 0.000 0.418 238 D N 1.909 122.307 120.400 -0.003 0.000 2.289 238 D HA 0.029 4.669 4.640 -0.000 0.000 0.266 238 D C 0.462 176.762 176.300 0.001 0.000 1.243 238 D CA -0.346 53.652 54.000 -0.003 0.000 1.019 238 D CB 0.450 41.248 40.800 -0.003 0.000 1.126 238 D HN 0.174 nan 8.370 nan 0.000 0.541 239 S N -1.513 114.188 115.700 0.001 0.000 2.575 239 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 239 S C 0.535 175.139 174.600 0.006 0.000 0.966 239 S CA -0.185 58.017 58.200 0.003 0.000 0.911 239 S CB 0.034 63.235 63.200 0.002 0.000 0.780 239 S HN 0.280 nan 8.310 nan 0.000 0.514 240 R N 0.978 121.483 120.500 0.007 0.000 2.797 240 R HA 0.355 4.695 4.340 -0.000 0.000 0.251 240 R C 1.134 177.442 176.300 0.013 0.000 1.107 240 R CA -0.723 55.383 56.100 0.010 0.000 1.084 240 R CB 0.131 30.438 30.300 0.011 0.000 1.205 240 R HN 0.036 nan 8.270 nan 0.000 0.515 241 Q N -0.112 119.699 119.800 0.018 0.000 2.389 241 Q HA -0.223 4.117 4.340 -0.000 0.000 0.213 241 Q C -0.572 175.444 176.000 0.026 0.000 0.989 241 Q CA 1.505 57.322 55.803 0.023 0.000 0.891 241 Q CB -0.490 28.265 28.738 0.029 0.000 0.923 241 Q HN 0.459 nan 8.270 nan 0.000 0.455 242 Q N 0.353 120.166 119.800 0.023 0.000 2.257 242 Q HA 0.573 4.913 4.340 -0.000 0.000 0.255 242 Q C -0.973 175.039 176.000 0.019 0.000 0.920 242 Q CA -0.686 55.132 55.803 0.026 0.000 0.927 242 Q CB 2.137 30.890 28.738 0.024 0.000 1.229 242 Q HN 0.001 nan 8.270 nan 0.000 0.433 243 V N 2.629 122.557 119.914 0.024 0.000 2.837 243 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 243 V C -0.198 175.896 176.094 0.001 0.000 1.059 243 V CA -0.708 61.599 62.300 0.011 0.000 1.004 243 V CB 1.495 33.329 31.823 0.018 0.000 1.045 243 V HN 0.857 nan 8.190 nan 0.000 0.465 244 Q N 1.249 121.038 119.800 -0.019 0.000 2.268 244 Q HA 0.557 4.897 4.340 -0.000 0.000 0.266 244 Q C -1.798 174.163 176.000 -0.065 0.000 1.006 244 Q CA -0.772 55.010 55.803 -0.036 0.000 0.824 244 Q CB 2.035 30.755 28.738 -0.031 0.000 1.306 244 Q HN 0.358 nan 8.270 nan 0.000 0.424 245 V N 2.733 122.589 119.914 -0.097 0.000 2.267 245 V HA 0.104 4.224 4.120 -0.000 0.000 0.254 245 V C 0.342 176.363 176.094 -0.122 0.000 1.144 245 V CA -0.507 61.706 62.300 -0.144 0.000 0.992 245 V CB 0.633 32.305 31.823 -0.251 0.000 1.199 245 V HN 0.613 nan 8.190 nan 0.000 0.493 246 V N 4.489 124.344 119.914 -0.098 0.000 2.617 246 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 246 V C 1.579 177.620 176.094 -0.088 0.000 1.040 246 V CA 1.445 63.695 62.300 -0.083 0.000 1.149 246 V CB 0.217 31.998 31.823 -0.070 0.000 0.914 246 V HN 1.139 nan 8.190 nan 0.000 0.487 247 G N 3.572 112.328 108.800 -0.073 0.000 2.176 247 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 247 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 247 G C -0.121 174.746 174.900 -0.054 0.000 0.979 247 G CA 0.093 45.155 45.100 -0.063 0.000 0.641 247 G HN 0.775 nan 8.290 nan 0.000 0.530 248 L N 1.023 122.205 121.223 -0.069 0.000 2.455 248 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 248 L C 0.522 177.390 176.870 -0.002 0.000 1.174 248 L CA -0.204 54.609 54.840 -0.045 0.000 0.869 248 L CB 0.956 42.962 42.059 -0.089 0.000 1.130 248 L HN 0.284 nan 8.230 nan 0.000 0.474 249 Q N 3.754 123.596 119.800 0.069 0.000 2.314 249 Q HA 0.264 4.604 4.340 -0.000 0.000 0.257 249 Q C -0.941 175.160 176.000 0.169 0.000 0.975 249 Q CA 0.214 56.083 55.803 0.110 0.000 0.933 249 Q CB 0.618 29.517 28.738 0.269 0.000 1.195 249 Q HN 0.592 nan 8.270 nan 0.000 0.426 250 E N 3.095 123.302 120.200 0.012 0.000 2.167 250 E HA 0.174 4.524 4.350 -0.000 0.000 0.284 250 E C -1.085 175.535 176.600 0.034 0.000 1.016 250 E CA -0.442 55.970 56.400 0.021 0.000 0.817 250 E CB 0.834 30.405 29.700 -0.215 0.000 1.080 250 E HN 0.498 nan 8.360 nan 0.000 0.397 251 Y N 1.897 122.270 120.300 0.122 0.000 2.331 251 Y HA 0.209 4.759 4.550 -0.000 0.000 0.338 251 Y C 0.027 176.128 175.900 0.334 0.000 0.992 251 Y CA -0.932 57.279 58.100 0.186 0.000 1.121 251 Y CB 0.954 39.486 38.460 0.119 0.000 1.184 251 Y HN 0.458 nan 8.280 nan 0.000 0.469 252 L N 6.013 127.498 121.223 0.437 0.000 2.410 252 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 252 L C -0.507 176.461 176.870 0.163 0.000 1.144 252 L CA -0.093 54.881 54.840 0.224 0.000 0.863 252 L CB 0.094 42.244 42.059 0.151 0.000 1.140 252 L HN 0.428 nan 8.230 nan 0.000 0.463 253 V N 1.679 121.668 119.914 0.125 0.000 2.604 253 V HA 0.663 4.783 4.120 -0.000 0.000 0.305 253 V C 0.375 176.665 176.094 0.326 0.000 1.043 253 V CA 0.241 62.682 62.300 0.236 0.000 0.888 253 V CB 1.216 33.214 31.823 0.292 0.000 0.995 253 V HN 0.848 nan 8.190 nan 0.000 0.429 254 T N -1.086 113.571 114.554 0.173 0.000 3.043 254 T HA 0.346 4.696 4.350 -0.000 0.000 0.272 254 T C 0.133 174.497 174.700 -0.560 0.000 0.990 254 T CA 0.391 62.404 62.100 -0.146 0.000 0.897 254 T CB -0.047 68.746 68.868 -0.125 0.000 1.111 254 T HN 1.214 nan 8.240 nan 0.000 0.529 255 C N 0.322 119.524 119.300 -0.163 0.000 3.082 255 C HA 0.809 5.269 4.460 -0.000 0.000 0.324 255 C C 1.806 177.008 174.990 0.353 0.000 1.210 255 C CA -0.021 58.927 59.018 -0.116 0.000 1.366 255 C CB 0.811 28.503 27.740 -0.080 0.000 1.756 255 C HN 0.491 nan 8.230 nan 0.000 0.485 256 A N 1.821 124.846 122.820 0.342 0.000 1.978 256 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 256 A C 1.633 179.288 177.584 0.119 0.000 1.170 256 A CA 2.296 54.488 52.037 0.259 0.000 0.636 256 A CB -0.415 18.688 19.000 0.172 0.000 0.810 256 A HN 0.953 nan 8.150 nan 0.000 0.448 257 D N 0.004 120.454 120.400 0.083 0.000 2.219 257 D HA -0.107 4.532 4.640 -0.000 0.000 0.205 257 D C 1.012 177.344 176.300 0.054 0.000 0.970 257 D CA 1.193 55.219 54.000 0.043 0.000 0.851 257 D CB -0.203 40.611 40.800 0.024 0.000 0.943 257 D HN 0.401 nan 8.370 nan 0.000 0.488 258 D N 0.487 120.943 120.400 0.094 0.000 2.075 258 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 258 D C 2.179 178.535 176.300 0.093 0.000 0.985 258 D CA 0.487 54.550 54.000 0.104 0.000 0.834 258 D CB -0.665 40.226 40.800 0.152 0.000 0.987 258 D HN -0.003 nan 8.370 nan 0.000 0.452 259 V N 0.968 120.951 119.914 0.115 0.000 2.546 259 V HA -0.221 3.898 4.120 -0.000 0.000 0.254 259 V C 1.995 178.079 176.094 -0.016 0.000 1.076 259 V CA 1.378 63.716 62.300 0.063 0.000 1.087 259 V CB -0.429 31.402 31.823 0.014 0.000 0.674 259 V HN 0.208 nan 8.190 nan 0.000 0.470 260 I N -0.842 119.716 120.570 -0.019 0.000 2.546 260 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 260 I C 2.558 178.657 176.117 -0.031 0.000 1.163 260 I CA 1.212 62.482 61.300 -0.050 0.000 1.457 260 I CB -0.320 37.657 38.000 -0.039 0.000 1.092 260 I HN 0.303 nan 8.210 nan 0.000 0.434 261 K N 0.340 120.738 120.400 -0.004 0.000 2.007 261 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 261 K C 2.172 178.764 176.600 -0.013 0.000 1.047 261 K CA 1.210 57.496 56.287 -0.002 0.000 0.937 261 K CB -0.088 32.421 32.500 0.014 0.000 0.718 261 K HN 0.114 nan 8.250 nan 0.000 0.438 262 M N 0.905 120.497 119.600 -0.013 0.000 2.106 262 M HA -0.189 4.290 4.480 -0.000 0.000 0.259 262 M C 2.231 178.526 176.300 -0.007 0.000 1.068 262 M CA 1.615 56.894 55.300 -0.035 0.000 1.100 262 M CB -1.068 31.518 32.600 -0.024 0.000 1.351 262 M HN 0.168 nan 8.290 nan 0.000 0.404 263 I N 0.352 120.885 120.570 -0.062 0.000 2.208 263 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 263 I C 2.222 178.336 176.117 -0.005 0.000 1.097 263 I CA 1.082 62.290 61.300 -0.153 0.000 1.363 263 I CB -0.583 37.263 38.000 -0.257 0.000 1.051 263 I HN 0.360 nan 8.210 nan 0.000 0.413 264 N N 0.752 119.449 118.700 -0.005 0.000 2.084 264 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 264 N C 1.892 177.427 175.510 0.042 0.000 1.030 264 N CA 1.425 54.486 53.050 0.018 0.000 0.849 264 N CB -0.410 38.077 38.487 0.000 0.000 1.012 264 N HN 0.364 nan 8.380 nan 0.000 0.423 265 M N 0.932 120.551 119.600 0.032 0.000 2.082 265 M HA -0.159 4.320 4.480 -0.000 0.000 0.258 265 M C 2.003 178.335 176.300 0.052 0.000 1.071 265 M CA 2.232 57.547 55.300 0.024 0.000 1.103 265 M CB -0.610 31.983 32.600 -0.010 0.000 1.307 265 M HN 0.139 nan 8.290 nan 0.000 0.409 266 G N -0.819 108.070 108.800 0.149 0.000 2.459 266 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 266 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 266 G C 1.390 176.317 174.900 0.044 0.000 1.183 266 G CA 1.115 46.302 45.100 0.145 0.000 0.776 266 G HN 0.556 nan 8.290 nan 0.000 0.552 267 S N 0.959 116.789 115.700 0.216 0.000 2.419 267 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 267 S C 2.655 177.275 174.600 0.033 0.000 1.019 267 S CA 1.166 59.436 58.200 0.117 0.000 0.982 267 S CB -0.281 63.005 63.200 0.143 0.000 0.789 267 S HN 0.615 nan 8.310 nan 0.000 0.490 268 A N -0.522 122.315 122.820 0.027 0.000 1.929 268 A HA -0.093 4.226 4.320 -0.000 0.000 0.216 268 A C 2.109 179.685 177.584 -0.013 0.000 1.176 268 A CA 1.084 53.124 52.037 0.007 0.000 0.628 268 A CB -0.867 18.138 19.000 0.008 0.000 0.816 268 A HN 0.592 nan 8.150 nan 0.000 0.444 269 C N -0.665 118.618 119.300 -0.029 0.000 2.613 269 C HA 0.321 4.781 4.460 -0.000 0.000 0.273 269 C C 2.256 177.203 174.990 -0.071 0.000 1.304 269 C CA 0.503 59.494 59.018 -0.044 0.000 1.702 269 C CB -1.573 26.141 27.740 -0.045 0.000 1.792 269 C HN 0.655 nan 8.230 nan 0.000 0.588 270 R N -0.866 119.590 120.500 -0.074 0.000 2.316 270 R HA 0.047 4.387 4.340 -0.000 0.000 0.201 270 R C 1.622 177.893 176.300 -0.048 0.000 0.888 270 R CA 1.207 57.255 56.100 -0.088 0.000 1.041 270 R CB -0.156 30.068 30.300 -0.127 0.000 1.115 270 R HN 0.366 nan 8.270 nan 0.000 0.559 271 T N -0.533 114.004 114.554 -0.029 0.000 3.084 271 T HA 0.334 4.684 4.350 -0.000 0.000 0.270 271 T C -0.733 173.958 174.700 -0.015 0.000 1.008 271 T CA -0.178 61.912 62.100 -0.016 0.000 0.900 271 T CB 0.268 69.134 68.868 -0.003 0.000 1.084 271 T HN 0.013 nan 8.240 nan 0.000 0.538 272 S N 0.584 116.272 115.700 -0.019 0.000 2.596 272 S HA 0.798 5.268 4.470 -0.000 0.000 0.318 272 S C 0.028 174.617 174.600 -0.019 0.000 1.097 272 S CA -0.262 57.929 58.200 -0.016 0.000 1.080 272 S CB 1.326 64.519 63.200 -0.012 0.000 0.991 272 S HN 0.842 nan 8.310 nan 0.000 0.471 279 S N -1.964 113.721 115.700 -0.026 0.000 2.769 279 S HA -0.132 4.338 4.470 -0.000 0.000 0.266 279 S C 0.437 175.004 174.600 -0.055 0.000 1.426 279 S CA 0.969 59.145 58.200 -0.040 0.000 0.905 279 S CB -2.376 60.796 63.200 -0.047 0.000 1.172 279 S HN 0.931 nan 8.310 nan 0.000 0.751 280 N N 2.939 121.616 118.700 -0.038 0.000 2.058 280 N HA -0.110 4.629 4.740 -0.000 0.000 0.191 280 N C 2.192 177.649 175.510 -0.089 0.000 1.037 280 N CA 2.112 55.134 53.050 -0.047 0.000 0.848 280 N CB -0.814 37.701 38.487 0.047 0.000 1.021 280 N HN 0.988 nan 8.380 nan 0.000 0.422 281 S N 1.009 116.678 115.700 -0.052 0.000 2.399 281 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 281 S C 1.783 176.342 174.600 -0.069 0.000 1.063 281 S CA 1.848 60.017 58.200 -0.051 0.000 1.070 281 S CB -0.897 62.286 63.200 -0.027 0.000 0.904 281 S HN 0.396 nan 8.310 nan 0.000 0.456 282 S N 0.712 116.366 115.700 -0.077 0.000 2.727 282 S HA 0.400 4.870 4.470 -0.000 0.000 0.226 282 S C 1.357 175.877 174.600 -0.134 0.000 0.963 282 S CA 0.433 58.580 58.200 -0.089 0.000 0.950 282 S CB -0.442 62.706 63.200 -0.086 0.000 0.779 282 S HN 0.914 nan 8.310 nan 0.000 0.532 283 R N 0.496 120.878 120.500 -0.196 0.000 2.549 283 R HA 0.507 4.847 4.340 -0.000 0.000 0.361 283 R C 0.479 176.516 176.300 -0.439 0.000 0.969 283 R CA 0.275 56.191 56.100 -0.308 0.000 1.158 283 R CB -0.472 29.601 30.300 -0.380 0.000 1.456 283 R HN 0.563 nan 8.270 nan 0.000 0.540 284 S N -0.349 115.178 115.700 -0.289 0.000 2.638 284 S HA 0.717 5.187 4.470 -0.000 0.000 0.302 284 S C -0.959 173.641 174.600 -0.000 0.000 1.096 284 S CA -0.820 57.231 58.200 -0.249 0.000 0.953 284 S CB 1.319 64.431 63.200 -0.147 0.000 1.107 284 S HN 0.362 nan 8.310 nan 0.000 0.503 285 H N 0.704 119.776 119.070 0.003 0.000 2.517 285 H HA 0.725 5.281 4.556 -0.000 0.000 0.317 285 H C 0.064 175.427 175.328 0.058 0.000 1.080 285 H CA -0.380 55.699 56.048 0.052 0.000 1.301 285 H CB 1.138 30.960 29.762 0.100 0.000 1.425 285 H HN 0.920 nan 8.280 nan 0.000 0.471 286 A N 2.197 125.125 122.820 0.180 0.000 2.317 286 A HA 0.519 4.839 4.320 -0.000 0.000 0.327 286 A C -0.386 177.262 177.584 0.106 0.000 1.178 286 A CA -0.540 51.558 52.037 0.101 0.000 0.817 286 A CB 0.709 19.804 19.000 0.158 0.000 1.189 286 A HN 0.783 nan 8.150 nan 0.000 0.489 287 C N 3.916 123.156 119.300 -0.101 0.000 2.571 287 C HA 0.644 5.104 4.460 -0.000 0.000 0.343 287 C C -1.232 173.627 174.990 -0.218 0.000 1.082 287 C CA -0.820 58.051 59.018 -0.246 0.000 1.339 287 C CB -0.765 26.558 27.740 -0.696 0.000 1.893 287 C HN 0.806 nan 8.230 nan 0.000 0.445 288 F N 5.090 125.029 119.950 -0.019 0.000 2.408 288 F HA 0.609 5.136 4.527 -0.000 0.000 0.344 288 F C 0.060 175.798 175.800 -0.104 0.000 1.112 288 F CA 0.166 58.067 58.000 -0.166 0.000 1.096 288 F CB 1.036 39.664 39.000 -0.621 0.000 1.129 288 F HN 0.653 nan 8.300 nan 0.000 0.486 289 Q N 5.985 125.486 119.800 -0.498 0.000 2.337 289 Q HA 0.563 4.903 4.340 -0.000 0.000 0.266 289 Q C -1.146 174.873 176.000 0.032 0.000 1.023 289 Q CA -0.738 55.025 55.803 -0.066 0.000 0.829 289 Q CB 2.592 31.341 28.738 0.018 0.000 1.306 289 Q HN 0.640 nan 8.270 nan 0.000 0.449 290 I N 4.031 124.770 120.570 0.282 0.000 2.355 290 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 290 I C -1.207 175.005 176.117 0.159 0.000 0.999 290 I CA -0.737 60.724 61.300 0.269 0.000 1.163 290 I CB 0.930 39.093 38.000 0.271 0.000 1.316 290 I HN 0.303 nan 8.210 nan 0.000 0.454 291 L N 7.378 128.681 121.223 0.133 0.000 2.346 291 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 291 L C -0.488 176.441 176.870 0.097 0.000 1.007 291 L CA -0.391 54.518 54.840 0.116 0.000 0.818 291 L CB 1.723 43.872 42.059 0.151 0.000 1.284 291 L HN 0.393 nan 8.230 nan 0.000 0.424 292 L N 3.260 124.506 121.223 0.038 0.000 2.316 292 L HA 0.593 4.933 4.340 -0.000 0.000 0.280 292 L C -0.204 176.732 176.870 0.110 0.000 1.006 292 L CA -0.495 54.349 54.840 0.008 0.000 0.836 292 L CB 1.357 43.333 42.059 -0.139 0.000 1.221 292 L HN 0.544 nan 8.230 nan 0.000 0.418 293 R N 1.248 121.835 120.500 0.145 0.000 2.437 293 R HA 0.368 4.708 4.340 -0.000 0.000 0.310 293 R C -0.246 176.110 176.300 0.092 0.000 0.955 293 R CA -0.388 55.812 56.100 0.167 0.000 0.851 293 R CB 2.109 32.587 30.300 0.296 0.000 1.161 293 R HN 0.323 nan 8.270 nan 0.000 0.446 294 T N 4.764 119.353 114.554 0.058 0.000 3.315 294 T HA 0.124 4.474 4.350 -0.000 0.000 0.275 294 T C -1.119 173.611 174.700 0.051 0.000 1.598 294 T CA -0.428 61.689 62.100 0.029 0.000 1.368 294 T CB -0.325 68.525 68.868 -0.030 0.000 1.079 294 T HN 0.359 nan 8.240 nan 0.000 0.703 295 K N 1.040 121.486 120.400 0.077 0.000 6.999 295 K HA -0.061 4.259 4.320 -0.000 0.000 0.712 295 K C 0.737 177.365 176.600 0.047 0.000 2.465 295 K CA 1.334 57.659 56.287 0.064 0.000 1.780 295 K CB -1.405 31.127 32.500 0.053 0.000 1.897 295 K HN 0.959 nan 8.250 nan 0.000 0.299 296 G N 0.690 109.514 108.800 0.039 0.000 2.445 296 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 296 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 296 G C -0.319 174.604 174.900 0.038 0.000 1.217 296 G CA 0.250 45.372 45.100 0.037 0.000 1.002 296 G HN 0.821 nan 8.290 nan 0.000 0.574 297 R N -0.532 119.994 120.500 0.044 0.000 2.611 297 R HA 0.759 5.099 4.340 -0.000 0.000 0.243 297 R C 0.423 176.760 176.300 0.062 0.000 1.260 297 R CA -0.151 55.974 56.100 0.043 0.000 1.095 297 R CB -0.188 30.136 30.300 0.039 0.000 1.259 297 R HN 1.172 nan 8.270 nan 0.000 0.575 298 L N 0.948 122.204 121.223 0.055 0.000 2.290 298 L HA 0.232 4.572 4.340 -0.000 0.000 0.284 298 L C 0.731 177.647 176.870 0.077 0.000 1.078 298 L CA 0.107 54.987 54.840 0.068 0.000 0.815 298 L CB 0.928 43.011 42.059 0.041 0.000 1.162 298 L HN 0.808 nan 8.230 nan 0.000 0.435 299 H N 3.796 122.861 119.070 -0.009 0.000 2.276 299 H HA 0.360 4.916 4.556 -0.000 0.000 0.307 299 H C 0.477 175.767 175.328 -0.064 0.000 1.061 299 H CA 1.009 57.036 56.048 -0.035 0.000 1.336 299 H CB 0.238 29.965 29.762 -0.059 0.000 1.396 299 H HN 0.663 nan 8.280 nan 0.000 0.503 300 G N -1.040 107.660 108.800 -0.167 0.000 2.672 300 G HA2 0.481 4.441 3.960 -0.000 0.000 0.292 300 G HA3 0.481 4.441 3.960 -0.000 0.000 0.292 300 G C -1.605 173.238 174.900 -0.095 0.000 1.375 300 G CA -0.849 44.111 45.100 -0.233 0.000 0.890 300 G HN 0.301 nan 8.290 nan 0.000 0.476 301 K N 0.098 120.462 120.400 -0.060 0.000 2.535 301 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 301 K C -2.133 174.546 176.600 0.132 0.000 0.942 301 K CA -0.778 55.535 56.287 0.043 0.000 0.798 301 K CB 2.149 34.684 32.500 0.059 0.000 1.267 301 K HN 0.265 nan 8.250 nan 0.000 0.434 302 F N 2.531 122.475 119.950 -0.011 0.000 2.460 302 F HA 0.442 4.969 4.527 -0.000 0.000 0.341 302 F C -0.995 174.832 175.800 0.045 0.000 1.130 302 F CA -0.944 57.051 58.000 -0.008 0.000 0.962 302 F CB 1.770 40.766 39.000 -0.007 0.000 1.171 302 F HN 0.335 nan 8.300 nan 0.000 0.436 303 S N 6.772 122.550 115.700 0.130 0.000 2.448 303 S HA 0.532 5.002 4.470 -0.000 0.000 0.320 303 S C -0.673 173.763 174.600 -0.273 0.000 1.071 303 S CA -0.612 57.571 58.200 -0.028 0.000 1.113 303 S CB 0.627 63.869 63.200 0.071 0.000 0.972 303 S HN 0.313 nan 8.310 nan 0.000 0.465 304 L N 4.215 125.311 121.223 -0.210 0.000 2.264 304 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 304 L C -0.312 176.578 176.870 0.034 0.000 1.044 304 L CA -0.416 54.278 54.840 -0.243 0.000 0.807 304 L CB 0.781 42.696 42.059 -0.241 0.000 1.192 304 L HN 0.323 nan 8.230 nan 0.000 0.425 305 V N 2.618 122.552 119.914 0.034 0.000 2.409 305 V HA 0.260 4.380 4.120 -0.000 0.000 0.291 305 V C -0.174 176.045 176.094 0.209 0.000 1.020 305 V CA -0.681 61.749 62.300 0.216 0.000 0.848 305 V CB 2.237 34.336 31.823 0.461 0.000 0.990 305 V HN 0.602 nan 8.190 nan 0.000 0.430 306 D N 5.181 125.709 120.400 0.213 0.000 2.500 306 D HA 0.340 4.980 4.640 -0.000 0.000 0.219 306 D C 0.159 176.542 176.300 0.138 0.000 1.137 306 D CA -0.144 53.957 54.000 0.169 0.000 0.946 306 D CB 0.357 41.294 40.800 0.229 0.000 1.022 306 D HN 0.394 nan 8.370 nan 0.000 0.518 307 L N 1.461 122.742 121.223 0.097 0.000 2.492 307 L HA 0.243 4.583 4.340 -0.000 0.000 0.280 307 L C 1.142 178.054 176.870 0.071 0.000 1.240 307 L CA -0.448 54.407 54.840 0.023 0.000 0.831 307 L CB 0.327 42.367 42.059 -0.032 0.000 1.100 307 L HN 0.319 nan 8.230 nan 0.000 0.505 308 A N 1.120 124.047 122.820 0.177 0.000 2.286 308 A HA 0.548 4.868 4.320 -0.000 0.000 0.286 308 A C 0.538 178.091 177.584 -0.052 0.000 1.097 308 A CA -0.034 52.048 52.037 0.075 0.000 0.821 308 A CB 0.417 19.463 19.000 0.076 0.000 1.076 308 A HN 0.809 nan 8.150 nan 0.000 0.490 309 G N 0.698 109.430 108.800 -0.115 0.000 2.238 309 G HA2 0.060 4.020 3.960 -0.000 0.000 0.234 309 G HA3 0.060 4.020 3.960 -0.000 0.000 0.234 309 G C 0.684 175.457 174.900 -0.211 0.000 1.181 309 G CA 0.463 45.450 45.100 -0.189 0.000 0.871 309 G HN 0.994 nan 8.290 nan 0.000 0.490 310 N N 0.843 119.352 118.700 -0.318 0.000 2.392 310 N HA -0.115 4.625 4.740 -0.000 0.000 0.177 310 N C 1.623 177.019 175.510 -0.189 0.000 1.066 310 N CA 1.045 53.908 53.050 -0.311 0.000 0.895 310 N CB -0.067 38.048 38.487 -0.619 0.000 0.988 310 N HN 0.699 nan 8.380 nan 0.000 0.457 311 E N 0.631 120.701 120.200 -0.217 0.000 2.516 311 E HA -0.052 4.298 4.350 -0.000 0.000 0.199 311 E C 0.047 176.584 176.600 -0.104 0.000 1.069 311 E CA 0.078 56.380 56.400 -0.163 0.000 0.876 311 E CB 0.074 29.484 29.700 -0.485 0.000 0.843 311 E HN 0.373 nan 8.360 nan 0.000 0.530 322 Q N -0.936 118.866 119.800 0.003 0.000 2.042 322 Q HA 0.139 4.479 4.340 -0.000 0.000 0.194 322 Q C 2.228 178.232 176.000 0.007 0.000 0.978 322 Q CA 2.475 58.281 55.803 0.005 0.000 0.828 322 Q CB -0.715 28.026 28.738 0.005 0.000 0.901 322 Q HN 0.912 nan 8.270 nan 0.000 0.461 323 T N 0.452 115.011 114.554 0.008 0.000 3.054 323 T HA 0.044 4.394 4.350 -0.000 0.000 0.259 323 T C 1.929 176.635 174.700 0.008 0.000 1.092 323 T CA 0.714 62.823 62.100 0.014 0.000 1.121 323 T CB 0.016 68.895 68.868 0.019 0.000 0.912 323 T HN 0.471 nan 8.240 nan 0.000 0.489 324 R N 1.333 121.832 120.500 -0.000 0.000 2.237 324 R HA 0.182 4.522 4.340 -0.000 0.000 0.219 324 R C 1.994 178.286 176.300 -0.014 0.000 1.080 324 R CA 0.426 56.519 56.100 -0.012 0.000 0.995 324 R CB -0.776 29.517 30.300 -0.012 0.000 0.875 324 R HN 0.315 nan 8.270 nan 0.000 0.462 325 M N 1.580 121.177 119.600 -0.004 0.000 2.623 325 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 325 M C 1.698 177.994 176.300 -0.006 0.000 1.067 325 M CA 1.462 56.760 55.300 -0.003 0.000 1.068 325 M CB -0.165 32.437 32.600 0.003 0.000 1.409 325 M HN 0.308 nan 8.290 nan 0.000 0.504 326 E N -0.804 119.391 120.200 -0.009 0.000 2.265 326 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 326 E C 1.815 178.389 176.600 -0.043 0.000 0.996 326 E CA 1.199 57.591 56.400 -0.014 0.000 0.832 326 E CB -0.685 29.012 29.700 -0.005 0.000 0.756 326 E HN 0.625 nan 8.360 nan 0.000 0.491 327 G N 0.702 109.473 108.800 -0.048 0.000 2.527 327 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 327 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 327 G C 1.553 176.430 174.900 -0.038 0.000 1.117 327 G CA 0.584 45.649 45.100 -0.058 0.000 0.759 327 G HN 0.428 nan 8.290 nan 0.000 0.556 328 A N 0.343 123.150 122.820 -0.023 0.000 2.014 328 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 328 A C 2.143 179.722 177.584 -0.008 0.000 1.163 328 A CA 1.699 53.730 52.037 -0.010 0.000 0.652 328 A CB -0.187 18.811 19.000 -0.002 0.000 0.808 328 A HN 0.369 nan 8.150 nan 0.000 0.449 329 E N 0.417 120.607 120.200 -0.016 0.000 2.158 329 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 329 E C 1.808 178.398 176.600 -0.018 0.000 0.982 329 E CA 0.846 57.239 56.400 -0.012 0.000 0.823 329 E CB -0.187 29.505 29.700 -0.015 0.000 0.766 329 E HN 0.664 nan 8.360 nan 0.000 0.468 330 I N 1.567 122.110 120.570 -0.046 0.000 2.252 330 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 330 I C 2.577 178.711 176.117 0.027 0.000 1.102 330 I CA 0.863 62.152 61.300 -0.019 0.000 1.385 330 I CB -0.388 37.577 38.000 -0.058 0.000 1.064 330 I HN 0.118 nan 8.210 nan 0.000 0.414 331 N N 1.993 120.692 118.700 -0.002 0.000 2.331 331 N HA -0.174 4.566 4.740 -0.000 0.000 0.180 331 N C 1.768 177.281 175.510 0.006 0.000 1.019 331 N CA 1.166 54.212 53.050 -0.006 0.000 0.881 331 N CB 0.158 38.640 38.487 -0.009 0.000 0.972 331 N HN 0.509 nan 8.380 nan 0.000 0.435 332 K N -0.701 119.708 120.400 0.016 0.000 2.076 332 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 332 K C 2.139 178.756 176.600 0.028 0.000 1.051 332 K CA 0.959 57.258 56.287 0.019 0.000 0.949 332 K CB -0.300 32.212 32.500 0.019 0.000 0.726 332 K HN -0.173 nan 8.250 nan 0.000 0.443 333 S N 1.567 117.301 115.700 0.056 0.000 2.353 333 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 333 S C 1.910 176.529 174.600 0.032 0.000 1.035 333 S CA 1.387 59.638 58.200 0.084 0.000 1.025 333 S CB -0.385 62.961 63.200 0.243 0.000 0.902 333 S HN 0.261 nan 8.310 nan 0.000 0.440 334 L N 0.995 122.232 121.223 0.024 0.000 2.079 334 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 334 L C 2.204 179.070 176.870 -0.006 0.000 1.081 334 L CA 1.089 55.906 54.840 -0.039 0.000 0.752 334 L CB -0.609 41.390 42.059 -0.100 0.000 0.896 334 L HN 0.322 nan 8.230 nan 0.000 0.433 335 L N -0.742 120.486 121.223 0.009 0.000 2.156 335 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 335 L C 2.846 179.738 176.870 0.036 0.000 1.095 335 L CA 0.820 55.689 54.840 0.049 0.000 0.770 335 L CB -0.632 41.447 42.059 0.033 0.000 0.914 335 L HN 0.216 nan 8.230 nan 0.000 0.439 336 A N 0.255 123.078 122.820 0.005 0.000 1.855 336 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 336 A C 2.167 179.705 177.584 -0.076 0.000 1.191 336 A CA 1.355 53.373 52.037 -0.031 0.000 0.613 336 A CB -0.694 18.287 19.000 -0.031 0.000 0.829 336 A HN 0.267 nan 8.150 nan 0.000 0.442 337 L N 0.339 121.513 121.223 -0.082 0.000 1.963 337 L HA -0.247 4.092 4.340 -0.000 0.000 0.220 337 L C 2.332 179.167 176.870 -0.058 0.000 1.076 337 L CA 2.902 57.657 54.840 -0.143 0.000 0.772 337 L CB -0.835 41.122 42.059 -0.170 0.000 0.892 337 L HN 0.502 nan 8.230 nan 0.000 0.435 338 K N -1.055 119.386 120.400 0.067 0.000 2.107 338 K HA -0.304 4.016 4.320 -0.000 0.000 0.211 338 K C 2.062 178.673 176.600 0.018 0.000 1.049 338 K CA 2.224 58.551 56.287 0.066 0.000 0.927 338 K CB -0.135 32.491 32.500 0.210 0.000 0.714 338 K HN 0.384 nan 8.250 nan 0.000 0.452 339 E N -0.111 120.092 120.200 0.004 0.000 2.107 339 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 339 E C 1.955 178.535 176.600 -0.032 0.000 0.982 339 E CA 0.961 57.356 56.400 -0.008 0.000 0.809 339 E CB -0.121 29.573 29.700 -0.010 0.000 0.756 339 E HN 0.341 nan 8.360 nan 0.000 0.459 340 C N -0.129 119.096 119.300 -0.126 0.000 2.436 340 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 340 C C 2.491 177.516 174.990 0.059 0.000 1.241 340 C CA 0.506 59.380 59.018 -0.241 0.000 1.721 340 C CB -0.918 26.305 27.740 -0.861 0.000 2.043 340 C HN 0.440 nan 8.230 nan 0.000 0.472 341 I N 0.329 121.020 120.570 0.202 0.000 2.145 341 I HA -0.274 3.896 4.170 -0.000 0.000 0.244 341 I C 2.778 179.028 176.117 0.221 0.000 1.075 341 I CA 1.510 63.064 61.300 0.424 0.000 1.332 341 I CB -0.544 37.646 38.000 0.317 0.000 1.033 341 I HN 0.319 nan 8.210 nan 0.000 0.410 342 R N 0.643 121.209 120.500 0.111 0.000 2.120 342 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 342 R C 2.298 178.643 176.300 0.075 0.000 1.123 342 R CA 1.479 57.618 56.100 0.066 0.000 0.975 342 R CB -0.751 29.566 30.300 0.029 0.000 0.866 342 R HN 0.431 nan 8.270 nan 0.000 0.446 343 A N 1.084 123.957 122.820 0.088 0.000 1.933 343 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 343 A C 2.137 179.789 177.584 0.113 0.000 1.175 343 A CA 0.922 53.010 52.037 0.084 0.000 0.628 343 A CB -0.456 18.587 19.000 0.073 0.000 0.814 343 A HN 0.200 nan 8.150 nan 0.000 0.444 344 L N 0.409 121.737 121.223 0.176 0.000 1.990 344 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 344 L C 2.082 179.004 176.870 0.087 0.000 1.072 344 L CA 2.201 57.136 54.840 0.158 0.000 0.755 344 L CB -1.240 40.935 42.059 0.193 0.000 0.889 344 L HN 0.307 nan 8.230 nan 0.000 0.432 345 G N -0.049 108.794 108.800 0.071 0.000 3.337 345 G HA2 0.092 4.052 3.960 -0.000 0.000 0.226 345 G HA3 0.092 4.052 3.960 -0.000 0.000 0.226 345 G C 0.358 175.277 174.900 0.031 0.000 1.295 345 G CA -0.012 45.109 45.100 0.035 0.000 1.427 345 G HN 0.460 nan 8.290 nan 0.000 0.535 354 R N 0.999 121.499 120.500 -0.001 0.000 2.994 354 R HA -0.047 4.293 4.340 -0.000 0.000 0.267 354 R C 0.144 176.443 176.300 -0.000 0.000 0.914 354 R CA 1.069 57.170 56.100 0.002 0.000 0.668 354 R CB -2.809 27.494 30.300 0.006 0.000 1.524 354 R HN 1.840 nan 8.270 nan 0.000 0.478 355 E N 0.326 120.525 120.200 -0.002 0.000 2.566 355 E HA 0.258 4.608 4.350 -0.000 0.000 0.272 355 E C 1.021 177.626 176.600 0.008 0.000 1.229 355 E CA 1.200 57.599 56.400 -0.002 0.000 1.103 355 E CB 0.503 30.204 29.700 0.002 0.000 1.040 355 E HN 1.675 nan 8.360 nan 0.000 0.479 356 S N -0.931 114.779 115.700 0.016 0.000 2.567 356 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 356 S C 0.406 175.039 174.600 0.055 0.000 1.152 356 S CA -0.623 57.599 58.200 0.037 0.000 0.835 356 S CB 1.693 64.920 63.200 0.044 0.000 1.115 356 S HN 0.306 nan 8.310 nan 0.000 0.459 357 K N 0.552 120.998 120.400 0.077 0.000 1.987 357 K HA -0.050 4.270 4.320 -0.000 0.000 0.216 357 K C 1.953 178.636 176.600 0.137 0.000 1.051 357 K CA 2.109 58.453 56.287 0.096 0.000 0.942 357 K CB -0.873 31.695 32.500 0.113 0.000 0.722 357 K HN 0.584 nan 8.250 nan 0.000 0.444 358 L N 0.861 122.203 121.223 0.198 0.000 1.965 358 L HA -0.289 4.051 4.340 -0.000 0.000 0.226 358 L C 2.189 179.162 176.870 0.173 0.000 1.083 358 L CA 3.002 57.990 54.840 0.247 0.000 0.790 358 L CB -1.512 40.711 42.059 0.274 0.000 0.898 358 L HN 0.639 nan 8.230 nan 0.000 0.439 359 T N -2.965 111.634 114.554 0.075 0.000 2.996 359 T HA -0.261 4.089 4.350 -0.000 0.000 0.271 359 T C 1.688 176.401 174.700 0.021 0.000 1.126 359 T CA 1.573 63.663 62.100 -0.017 0.000 1.103 359 T CB -0.534 68.255 68.868 -0.132 0.000 0.870 359 T HN 0.667 nan 8.240 nan 0.000 0.528 360 Q N 0.402 120.239 119.800 0.060 0.000 2.123 360 Q HA 0.009 4.348 4.340 -0.000 0.000 0.196 360 Q C 2.203 178.254 176.000 0.084 0.000 0.958 360 Q CA 0.820 56.656 55.803 0.055 0.000 0.841 360 Q CB -0.010 28.753 28.738 0.041 0.000 0.915 360 Q HN 0.498 nan 8.270 nan 0.000 0.455 361 V N 1.153 121.139 119.914 0.119 0.000 2.453 361 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 361 V C 1.805 178.025 176.094 0.210 0.000 1.048 361 V CA 1.205 63.584 62.300 0.131 0.000 1.049 361 V CB -0.205 31.713 31.823 0.158 0.000 0.672 361 V HN 0.372 nan 8.190 nan 0.000 0.457 362 L N -0.094 121.298 121.223 0.283 0.000 2.728 362 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 362 L C 2.150 179.271 176.870 0.419 0.000 1.197 362 L CA 0.079 55.156 54.840 0.394 0.000 0.992 362 L CB -0.501 41.910 42.059 0.586 0.000 1.263 362 L HN 0.223 nan 8.230 nan 0.000 0.484 363 R N 1.781 122.427 120.500 0.243 0.000 2.080 363 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 363 R C 1.892 178.348 176.300 0.260 0.000 1.137 363 R CA 2.505 58.724 56.100 0.198 0.000 0.943 363 R CB -0.111 30.250 30.300 0.102 0.000 0.846 363 R HN 0.550 nan 8.270 nan 0.000 0.431 364 D N -0.588 119.928 120.400 0.193 0.000 2.311 364 D HA -0.103 4.537 4.640 -0.000 0.000 0.212 364 D C 0.772 177.172 176.300 0.166 0.000 0.972 364 D CA 1.169 55.261 54.000 0.153 0.000 0.887 364 D CB -0.072 40.790 40.800 0.103 0.000 0.915 364 D HN 0.049 nan 8.370 nan 0.000 0.497 365 S N -1.531 114.309 115.700 0.235 0.000 2.679 365 S HA 0.264 4.734 4.470 -0.000 0.000 0.233 365 S C -0.049 174.518 174.600 -0.054 0.000 0.951 365 S CA -0.465 57.791 58.200 0.094 0.000 0.973 365 S CB -0.256 62.979 63.200 0.059 0.000 0.778 365 S HN 0.284 nan 8.310 nan 0.000 0.477 366 F N -1.110 118.896 119.950 0.094 0.000 2.839 366 F HA 0.433 4.959 4.527 -0.000 0.000 0.355 366 F C 1.288 177.127 175.800 0.065 0.000 0.904 366 F CA -0.481 57.573 58.000 0.091 0.000 1.098 366 F CB 0.000 39.064 39.000 0.106 0.000 0.982 366 F HN 0.167 nan 8.300 nan 0.000 0.600 367 I N 0.267 120.985 120.570 0.246 0.000 2.406 367 I HA 0.134 4.304 4.170 -0.000 0.000 0.249 367 I C 1.534 177.708 176.117 0.095 0.000 1.122 367 I CA 0.603 61.992 61.300 0.147 0.000 1.431 367 I CB -0.469 37.602 38.000 0.117 0.000 1.087 367 I HN 0.109 nan 8.210 nan 0.000 0.424 368 G N 0.316 109.162 108.800 0.077 0.000 2.614 368 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.239 368 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.239 368 G C 0.476 175.397 174.900 0.034 0.000 1.240 368 G CA -0.249 44.876 45.100 0.043 0.000 0.842 368 G HN 0.444 nan 8.290 nan 0.000 0.584 369 E N -0.163 120.051 120.200 0.023 0.000 2.170 369 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 369 E C 1.183 177.788 176.600 0.007 0.000 0.981 369 E CA 0.203 56.615 56.400 0.020 0.000 0.830 369 E CB 0.165 29.876 29.700 0.019 0.000 0.775 369 E HN 0.637 nan 8.360 nan 0.000 0.470 370 N N 1.508 120.206 118.700 -0.003 0.000 3.188 370 N HA 0.024 4.764 4.740 -0.000 0.000 0.279 370 N C -1.355 174.133 175.510 -0.036 0.000 1.213 370 N CA -0.186 52.853 53.050 -0.018 0.000 1.138 370 N CB 0.242 38.714 38.487 -0.026 0.000 1.417 370 N HN -0.078 nan 8.380 nan 0.000 0.526 371 S N 1.514 117.194 115.700 -0.033 0.000 2.614 371 S HA 0.535 5.005 4.470 -0.000 0.000 0.275 371 S C -0.682 173.879 174.600 -0.065 0.000 1.161 371 S CA -1.048 57.115 58.200 -0.061 0.000 0.969 371 S CB 1.934 65.097 63.200 -0.062 0.000 1.059 371 S HN 0.334 nan 8.310 nan 0.000 0.482 372 R N 0.650 121.100 120.500 -0.084 0.000 2.902 372 R HA 0.885 5.224 4.340 -0.000 0.000 0.258 372 R C -0.860 175.388 176.300 -0.086 0.000 1.071 372 R CA -0.897 55.167 56.100 -0.060 0.000 1.024 372 R CB 1.963 32.240 30.300 -0.039 0.000 1.184 372 R HN 0.725 nan 8.270 nan 0.000 0.492 373 T N -0.626 113.902 114.554 -0.043 0.000 3.012 373 T HA 0.278 4.627 4.350 -0.000 0.000 0.330 373 T C -1.799 172.920 174.700 0.031 0.000 1.321 373 T CA -0.497 61.571 62.100 -0.054 0.000 1.067 373 T CB 1.193 70.001 68.868 -0.100 0.000 1.235 373 T HN 0.712 nan 8.240 nan 0.000 0.479 374 C N 6.711 126.029 119.300 0.030 0.000 2.396 374 C HA 0.861 5.321 4.460 -0.000 0.000 0.321 374 C C -0.256 174.805 174.990 0.119 0.000 1.233 374 C CA -0.684 58.388 59.018 0.091 0.000 1.440 374 C CB 0.002 27.802 27.740 0.099 0.000 2.110 374 C HN 1.072 nan 8.230 nan 0.000 0.473 375 M N 6.940 126.645 119.600 0.175 0.000 2.238 375 M HA 0.651 5.131 4.480 -0.000 0.000 0.350 375 M C -1.143 175.254 176.300 0.162 0.000 1.138 375 M CA -0.035 55.398 55.300 0.223 0.000 1.040 375 M CB 0.732 33.444 32.600 0.186 0.000 1.639 375 M HN 0.646 nan 8.290 nan 0.000 0.451 376 I N 5.335 126.010 120.570 0.174 0.000 2.405 376 I HA 0.416 4.586 4.170 -0.000 0.000 0.280 376 I C -0.252 175.948 176.117 0.140 0.000 1.027 376 I CA -0.838 60.544 61.300 0.136 0.000 1.161 376 I CB 1.358 39.434 38.000 0.126 0.000 1.300 376 I HN 0.858 nan 8.210 nan 0.000 0.463 377 A N 8.171 131.034 122.820 0.071 0.000 2.457 377 A HA 0.481 4.801 4.320 -0.000 0.000 0.298 377 A C 0.359 177.977 177.584 0.058 0.000 1.288 377 A CA -0.376 51.733 52.037 0.120 0.000 0.956 377 A CB -0.061 18.954 19.000 0.025 0.000 1.135 377 A HN 0.576 nan 8.150 nan 0.000 0.535 378 M N 1.916 121.564 119.600 0.080 0.000 2.243 378 M HA 0.353 4.833 4.480 -0.000 0.000 0.341 378 M C -0.128 176.174 176.300 0.005 0.000 1.130 378 M CA 0.116 55.432 55.300 0.027 0.000 1.162 378 M CB -0.047 32.557 32.600 0.007 0.000 1.497 378 M HN 0.509 nan 8.290 nan 0.000 0.456 379 I N 1.247 121.814 120.570 -0.006 0.000 2.563 379 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 379 I C -0.423 175.691 176.117 -0.005 0.000 1.123 379 I CA -0.370 60.925 61.300 -0.008 0.000 1.059 379 I CB 1.954 39.944 38.000 -0.017 0.000 1.229 379 I HN 0.512 nan 8.210 nan 0.000 0.442 380 S N 8.069 123.768 115.700 -0.003 0.000 2.481 380 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 380 S C -1.251 173.360 174.600 0.019 0.000 1.247 380 S CA -0.822 57.379 58.200 0.002 0.000 1.053 380 S CB 0.824 64.026 63.200 0.004 0.000 0.925 380 S HN 0.524 nan 8.310 nan 0.000 0.491 381 P HA 0.017 nan 4.420 nan 0.000 0.233 381 P C 0.758 178.080 177.300 0.037 0.000 1.167 381 P CA 0.189 63.308 63.100 0.032 0.000 0.770 381 P CB -0.096 31.623 31.700 0.032 0.000 0.837 382 G N 1.036 109.854 108.800 0.031 0.000 2.414 382 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.236 382 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.236 382 G C 0.898 175.819 174.900 0.035 0.000 1.293 382 G CA -0.470 44.649 45.100 0.031 0.000 0.869 382 G HN 0.188 nan 8.290 nan 0.000 0.556 383 I N 1.345 121.931 120.570 0.028 0.000 2.286 383 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 383 I C 2.466 178.591 176.117 0.012 0.000 1.115 383 I CA 1.453 62.765 61.300 0.021 0.000 1.392 383 I CB 0.131 38.139 38.000 0.013 0.000 1.065 383 I HN 0.446 nan 8.210 nan 0.000 0.418 384 S N 0.202 115.913 115.700 0.018 0.000 2.500 384 S HA -0.100 4.370 4.470 -0.000 0.000 0.239 384 S C 1.691 176.315 174.600 0.040 0.000 0.989 384 S CA 1.386 59.598 58.200 0.020 0.000 0.951 384 S CB -0.096 63.123 63.200 0.031 0.000 0.759 384 S HN 0.525 nan 8.310 nan 0.000 0.523 385 S N -0.551 115.188 115.700 0.065 0.000 2.559 385 S HA 0.064 4.533 4.470 -0.000 0.000 0.226 385 S C 1.746 176.383 174.600 0.060 0.000 1.000 385 S CA -0.177 58.109 58.200 0.144 0.000 0.948 385 S CB -0.073 63.235 63.200 0.179 0.000 0.870 385 S HN 0.716 nan 8.310 nan 0.000 0.497 386 C N 3.817 123.121 119.300 0.007 0.000 2.347 386 C HA -0.236 4.224 4.460 -0.000 0.000 0.270 386 C C 2.945 177.916 174.990 -0.033 0.000 1.145 386 C CA 2.256 61.271 59.018 -0.005 0.000 1.802 386 C CB -0.849 26.883 27.740 -0.013 0.000 2.084 386 C HN 0.737 nan 8.230 nan 0.000 0.446 387 E N -0.620 119.502 120.200 -0.130 0.000 2.204 387 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 387 E C 1.757 178.270 176.600 -0.146 0.000 0.989 387 E CA 1.671 57.965 56.400 -0.177 0.000 0.824 387 E CB -1.008 28.517 29.700 -0.292 0.000 0.756 387 E HN 0.803 nan 8.360 nan 0.000 0.477 388 Y N 2.112 122.413 120.300 0.002 0.000 2.286 388 Y HA 0.017 4.567 4.550 -0.000 0.000 0.293 388 Y C 2.678 178.576 175.900 -0.002 0.000 1.124 388 Y CA 1.282 59.377 58.100 -0.008 0.000 1.178 388 Y CB -0.723 37.721 38.460 -0.027 0.000 1.010 388 Y HN 0.004 nan 8.280 nan 0.000 0.536 389 T N 0.986 115.624 114.554 0.140 0.000 2.569 389 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 389 T C 1.972 176.697 174.700 0.041 0.000 1.074 389 T CA 1.493 63.630 62.100 0.061 0.000 1.176 389 T CB -0.650 68.227 68.868 0.014 0.000 0.863 389 T HN 0.035 nan 8.240 nan 0.000 0.410 390 L N 2.093 123.336 121.223 0.034 0.000 2.064 390 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 390 L C 2.306 179.251 176.870 0.125 0.000 1.077 390 L CA 1.685 56.567 54.840 0.070 0.000 0.766 390 L CB -1.807 40.313 42.059 0.102 0.000 0.890 390 L HN 0.482 nan 8.230 nan 0.000 0.435 391 N N -1.023 117.756 118.700 0.132 0.000 2.007 391 N HA -0.222 4.518 4.740 -0.000 0.000 0.197 391 N C 1.630 177.286 175.510 0.243 0.000 1.050 391 N CA 2.301 55.455 53.050 0.173 0.000 0.856 391 N CB 0.107 38.696 38.487 0.170 0.000 1.050 391 N HN 0.306 nan 8.380 nan 0.000 0.423 392 T N 1.976 116.675 114.554 0.243 0.000 2.665 392 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 392 T C 1.989 176.893 174.700 0.339 0.000 1.035 392 T CA 1.248 63.577 62.100 0.382 0.000 1.151 392 T CB -0.294 68.716 68.868 0.237 0.000 0.862 392 T HN 0.205 nan 8.240 nan 0.000 0.438 393 L N 0.676 121.996 121.223 0.162 0.000 1.976 393 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 393 L C 2.945 179.998 176.870 0.305 0.000 1.071 393 L CA 1.645 56.564 54.840 0.132 0.000 0.746 393 L CB -0.680 41.147 42.059 -0.387 0.000 0.890 393 L HN 0.227 nan 8.230 nan 0.000 0.432 394 R N -0.093 120.591 120.500 0.307 0.000 2.113 394 R HA -0.301 4.039 4.340 -0.000 0.000 0.244 394 R C 2.446 178.904 176.300 0.264 0.000 1.142 394 R CA 2.432 58.715 56.100 0.304 0.000 0.953 394 R CB -0.860 29.593 30.300 0.255 0.000 0.860 394 R HN 0.342 nan 8.270 nan 0.000 0.438 395 Y N 0.895 121.281 120.300 0.144 0.000 2.224 395 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 395 Y C 2.251 178.154 175.900 0.005 0.000 1.146 395 Y CA 1.477 59.608 58.100 0.052 0.000 1.182 395 Y CB -0.583 37.888 38.460 0.018 0.000 0.983 395 Y HN 0.251 nan 8.280 nan 0.000 0.524 396 A N 0.226 123.061 122.820 0.025 0.000 1.858 396 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 396 A C 1.988 179.621 177.584 0.082 0.000 1.190 396 A CA 1.953 53.995 52.037 0.008 0.000 0.617 396 A CB -1.059 18.119 19.000 0.297 0.000 0.827 396 A HN 0.489 nan 8.150 nan 0.000 0.443 397 D N -0.528 119.984 120.400 0.188 0.000 2.157 397 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 397 D C 2.142 178.451 176.300 0.014 0.000 1.004 397 D CA 1.551 55.614 54.000 0.104 0.000 0.854 397 D CB -0.287 40.600 40.800 0.146 0.000 0.936 397 D HN 0.462 nan 8.370 nan 0.000 0.446 398 R N -0.167 120.318 120.500 -0.026 0.000 2.115 398 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 398 R C 2.343 178.572 176.300 -0.118 0.000 1.111 398 R CA 0.525 56.588 56.100 -0.062 0.000 0.976 398 R CB -0.130 30.143 30.300 -0.044 0.000 0.870 398 R HN 0.117 nan 8.270 nan 0.000 0.445 399 V N 1.501 121.280 119.914 -0.225 0.000 2.358 399 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 399 V C 2.352 178.411 176.094 -0.059 0.000 1.047 399 V CA 1.901 64.082 62.300 -0.198 0.000 1.035 399 V CB -0.521 31.126 31.823 -0.294 0.000 0.658 399 V HN 0.329 nan 8.190 nan 0.000 0.452 400 K N 1.621 122.014 120.400 -0.012 0.000 1.973 400 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 400 K C 1.805 178.407 176.600 0.005 0.000 1.047 400 K CA 2.016 58.320 56.287 0.028 0.000 0.937 400 K CB -0.418 32.113 32.500 0.052 0.000 0.721 400 K HN 0.690 nan 8.250 nan 0.000 0.440 401 E N 0.635 120.830 120.200 -0.008 0.000 2.431 401 E HA -0.095 4.255 4.350 -0.000 0.000 0.208 401 E C 1.216 177.810 176.600 -0.010 0.000 1.299 401 E CA 0.473 56.867 56.400 -0.011 0.000 1.080 401 E CB -0.570 29.120 29.700 -0.017 0.000 1.114 401 E HN 0.375 nan 8.360 nan 0.000 0.489 402 L N 0.123 121.342 121.223 -0.006 0.000 2.513 402 L HA 0.171 4.511 4.340 -0.000 0.000 0.222 402 L C 1.657 178.526 176.870 -0.002 0.000 1.096 402 L CA 0.679 55.519 54.840 0.000 0.000 0.857 402 L CB -0.451 41.613 42.059 0.009 0.000 1.026 402 L HN 0.283 nan 8.230 nan 0.000 0.469 403 S N 0.224 115.918 115.700 -0.011 0.000 2.835 403 S HA 0.658 5.128 4.470 -0.000 0.000 0.286 403 S C -0.016 174.568 174.600 -0.026 0.000 1.194 403 S CA 0.540 58.718 58.200 -0.036 0.000 1.031 403 S CB -1.112 62.052 63.200 -0.060 0.000 1.216 403 S HN 1.817 nan 8.310 nan 0.000 0.502 404 H N 0.000 119.062 119.070 -0.013 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 404 H CA 0.000 56.050 56.048 0.003 0.000 1.023 404 H CB 0.000 29.767 29.762 0.008 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496