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 3cmc_1_P DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 1 V N 3.161 123.053 119.914 -0.037 0.000 2.572 1 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 1 V C -0.141 175.926 176.094 -0.045 0.000 1.039 1 V CA -0.012 62.264 62.300 -0.040 0.000 1.055 1 V CB 0.625 32.421 31.823 -0.046 0.000 0.969 1 V HN 0.456 nan 8.190 nan 0.000 0.482 2 K N 5.321 125.697 120.400 -0.039 0.000 2.339 2 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 2 K C -0.805 175.751 176.600 -0.074 0.000 1.050 2 K CA -0.328 55.936 56.287 -0.037 0.000 0.956 2 K CB 1.497 33.990 32.500 -0.012 0.000 0.990 2 K HN 0.564 nan 8.250 nan 0.000 0.475 3 V N 1.618 121.483 119.914 -0.081 0.000 2.715 3 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 3 V C 0.308 176.307 176.094 -0.159 0.000 1.054 3 V CA -0.860 61.357 62.300 -0.138 0.000 0.928 3 V CB 2.048 33.807 31.823 -0.107 0.000 1.007 3 V HN 0.936 nan 8.190 nan 0.000 0.437 4 G N 3.000 111.583 108.800 -0.362 0.000 2.495 4 G HA2 0.756 4.716 3.960 -0.000 0.000 0.318 4 G HA3 0.756 4.716 3.960 -0.000 0.000 0.318 4 G C -1.190 173.497 174.900 -0.356 0.000 1.257 4 G CA -0.553 44.267 45.100 -0.466 0.000 0.962 4 G HN 0.585 nan 8.290 nan 0.000 0.483 5 I N 1.712 122.259 120.570 -0.038 0.000 2.355 5 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 5 I C -0.580 175.663 176.117 0.210 0.000 0.999 5 I CA -0.838 60.510 61.300 0.080 0.000 1.163 5 I CB 1.976 40.121 38.000 0.242 0.000 1.316 5 I HN 0.297 nan 8.210 nan 0.000 0.454 6 N N 5.003 123.818 118.700 0.192 0.000 2.485 6 N HA 0.556 5.296 4.740 -0.000 0.000 0.243 6 N C -0.177 175.510 175.510 0.296 0.000 0.987 6 N CA 0.145 53.398 53.050 0.338 0.000 0.940 6 N CB 1.083 39.828 38.487 0.430 0.000 1.122 6 N HN 0.835 nan 8.380 nan 0.000 0.509 7 G N 3.069 112.043 108.800 0.289 0.000 2.721 7 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.462 7 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.462 7 G C -0.754 174.318 174.900 0.286 0.000 1.062 7 G CA -0.815 44.430 45.100 0.242 0.000 1.233 7 G HN 0.476 nan 8.290 nan 0.000 0.545 8 F N 3.351 123.356 119.950 0.091 0.000 2.660 8 F HA 0.544 5.071 4.527 0.000 0.000 0.342 8 F C 1.074 176.909 175.800 0.059 0.000 1.195 8 F CA -0.110 57.930 58.000 0.066 0.000 1.300 8 F CB -0.103 38.918 39.000 0.035 0.000 1.616 8 F HN 0.554 nan 8.300 nan 0.000 0.592 9 G N 1.456 110.269 108.800 0.022 0.000 3.019 9 G HA2 0.165 4.125 3.960 -0.000 0.000 0.152 9 G HA3 0.165 4.125 3.960 -0.000 0.000 0.152 9 G C 1.025 175.886 174.900 -0.066 0.000 1.320 9 G CA -0.378 44.709 45.100 -0.021 0.000 1.013 9 G HN 0.102 nan 8.290 nan 0.000 0.593 10 R N -0.501 120.000 120.500 0.002 0.000 2.083 10 R HA -0.012 4.327 4.340 -0.000 0.000 0.237 10 R C 2.351 178.671 176.300 0.033 0.000 1.137 10 R CA 0.838 56.953 56.100 0.025 0.000 0.951 10 R CB -0.906 29.432 30.300 0.062 0.000 0.851 10 R HN 0.366 nan 8.270 nan 0.000 0.434 11 I N -0.202 120.403 120.570 0.057 0.000 2.333 11 I HA -0.037 4.132 4.170 -0.000 0.000 0.246 11 I C 2.395 178.558 176.117 0.076 0.000 1.106 11 I CA 1.276 62.635 61.300 0.099 0.000 1.411 11 I CB -1.780 36.308 38.000 0.146 0.000 1.082 11 I HN 0.182 nan 8.210 nan 0.000 0.420 12 G N 1.217 110.055 108.800 0.064 0.000 2.446 12 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 12 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 12 G C 1.870 176.754 174.900 -0.027 0.000 1.168 12 G CA 0.452 45.616 45.100 0.107 0.000 0.771 12 G HN 0.316 nan 8.290 nan 0.000 0.551 13 R N -0.134 120.146 120.500 -0.365 0.000 2.115 13 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 13 R C 2.376 178.623 176.300 -0.088 0.000 1.111 13 R CA 1.182 56.974 56.100 -0.513 0.000 0.976 13 R CB -0.450 29.449 30.300 -0.667 0.000 0.870 13 R HN 0.446 nan 8.270 nan 0.000 0.445 14 N N 0.201 118.870 118.700 -0.051 0.000 2.142 14 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 14 N C 1.717 177.211 175.510 -0.026 0.000 1.023 14 N CA 0.655 53.685 53.050 -0.033 0.000 0.852 14 N CB 0.201 38.678 38.487 -0.017 0.000 0.998 14 N HN -0.081 nan 8.380 nan 0.000 0.424 15 V N 0.477 120.400 119.914 0.016 0.000 2.287 15 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 15 V C 1.837 177.940 176.094 0.014 0.000 1.053 15 V CA 1.709 64.003 62.300 -0.009 0.000 1.027 15 V CB -0.759 31.094 31.823 0.049 0.000 0.646 15 V HN 0.369 nan 8.190 nan 0.000 0.447 16 F N 1.039 120.998 119.950 0.014 0.000 2.095 16 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 16 F C 2.612 178.412 175.800 -0.000 0.000 1.104 16 F CA 1.864 59.910 58.000 0.076 0.000 1.232 16 F CB -0.238 38.924 39.000 0.270 0.000 0.987 16 F HN -0.030 nan 8.300 nan 0.000 0.475 17 R N 0.040 120.594 120.500 0.091 0.000 2.081 17 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 17 R C 2.437 178.640 176.300 -0.162 0.000 1.131 17 R CA 1.166 57.256 56.100 -0.017 0.000 0.960 17 R CB -0.862 29.459 30.300 0.035 0.000 0.856 17 R HN 0.409 nan 8.270 nan 0.000 0.436 18 A N 1.223 123.883 122.820 -0.266 0.000 1.930 18 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 18 A C 2.347 179.738 177.584 -0.321 0.000 1.175 18 A CA 1.552 53.294 52.037 -0.493 0.000 0.627 18 A CB -0.490 17.930 19.000 -0.967 0.000 0.815 18 A HN 0.384 nan 8.150 nan 0.000 0.443 19 A N -0.193 122.450 122.820 -0.294 0.000 1.972 19 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 19 A C 2.041 179.464 177.584 -0.268 0.000 1.169 19 A CA 1.320 53.198 52.037 -0.265 0.000 0.635 19 A CB -0.592 18.242 19.000 -0.276 0.000 0.810 19 A HN 0.483 nan 8.150 nan 0.000 0.446 20 L N -0.823 120.204 121.223 -0.326 0.000 2.261 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 20 L C 1.681 178.469 176.870 -0.137 0.000 1.114 20 L CA 1.292 55.983 54.840 -0.248 0.000 0.777 20 L CB -0.274 41.650 42.059 -0.225 0.000 0.910 20 L HN 0.378 nan 8.230 nan 0.000 0.440 21 K N -0.744 119.586 120.400 -0.117 0.000 2.372 21 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 21 K C 0.233 176.801 176.600 -0.054 0.000 1.022 21 K CA -0.111 56.141 56.287 -0.059 0.000 1.125 21 K CB 0.129 32.622 32.500 -0.011 0.000 0.855 21 K HN 0.132 nan 8.250 nan 0.000 0.524 22 N N 1.854 120.505 118.700 -0.083 0.000 2.372 22 N HA 0.154 4.894 4.740 -0.000 0.000 0.285 22 N C -2.185 173.287 175.510 -0.063 0.000 1.008 22 N CA -1.641 51.369 53.050 -0.067 0.000 0.880 22 N CB 2.055 40.492 38.487 -0.083 0.000 1.239 22 N HN -0.165 nan 8.380 nan 0.000 0.484 23 P HA 0.129 nan 4.420 nan 0.000 0.235 23 P C 0.015 177.291 177.300 -0.039 0.000 1.177 23 P CA 0.569 63.645 63.100 -0.039 0.000 0.785 23 P CB 0.730 32.414 31.700 -0.027 0.000 0.885 24 D N 0.489 120.864 120.400 -0.040 0.000 2.333 24 D HA 0.092 4.732 4.640 -0.000 0.000 0.208 24 D C 1.263 177.534 176.300 -0.048 0.000 0.984 24 D CA 0.498 54.475 54.000 -0.039 0.000 0.873 24 D CB 0.640 41.420 40.800 -0.034 0.000 0.935 24 D HN 0.377 nan 8.370 nan 0.000 0.521 25 I N -2.047 118.487 120.570 -0.061 0.000 2.828 25 I HA 0.642 4.812 4.170 -0.000 0.000 0.302 25 I C -1.282 174.788 176.117 -0.077 0.000 1.101 25 I CA -1.056 60.203 61.300 -0.068 0.000 1.031 25 I CB 3.055 41.007 38.000 -0.079 0.000 1.231 25 I HN -0.403 nan 8.210 nan 0.000 0.427 26 E N 3.523 123.682 120.200 -0.067 0.000 2.241 26 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 26 E C -1.731 174.842 176.600 -0.046 0.000 0.882 26 E CA -0.646 55.715 56.400 -0.064 0.000 0.769 26 E CB 2.250 31.927 29.700 -0.038 0.000 1.185 26 E HN 0.582 nan 8.360 nan 0.000 0.415 27 V N 5.800 125.686 119.914 -0.047 0.000 2.455 27 V HA 0.095 4.215 4.120 -0.000 0.000 0.273 27 V C 1.042 177.191 176.094 0.091 0.000 1.045 27 V CA 0.151 62.472 62.300 0.035 0.000 0.976 27 V CB 0.967 32.867 31.823 0.128 0.000 0.993 27 V HN 0.736 nan 8.190 nan 0.000 0.475 28 V N 2.009 121.968 119.914 0.076 0.000 3.645 28 V HA 0.781 4.901 4.120 -0.000 0.000 0.275 28 V C 0.533 176.689 176.094 0.103 0.000 1.356 28 V CA 0.632 62.983 62.300 0.086 0.000 1.051 28 V CB 0.150 32.011 31.823 0.064 0.000 0.828 28 V HN 0.876 nan 8.190 nan 0.000 0.441 29 A N 0.384 123.281 122.820 0.128 0.000 2.604 29 A HA 0.851 5.170 4.320 -0.000 0.000 0.295 29 A C -0.949 176.714 177.584 0.133 0.000 1.067 29 A CA 0.028 52.154 52.037 0.149 0.000 0.683 29 A CB 2.038 21.222 19.000 0.306 0.000 1.281 29 A HN 1.453 nan 8.150 nan 0.000 0.407 30 V N -0.630 119.292 119.914 0.014 0.000 3.007 30 V HA 0.927 5.047 4.120 -0.000 0.000 0.311 30 V C -0.942 175.160 176.094 0.014 0.000 1.120 30 V CA -0.852 61.409 62.300 -0.066 0.000 0.980 30 V CB 1.914 33.346 31.823 -0.652 0.000 1.033 30 V HN 1.110 nan 8.190 nan 0.000 0.429 31 N N 1.327 120.107 118.700 0.132 0.000 2.238 31 N HA 0.741 5.481 4.740 -0.000 0.000 0.302 31 N C -1.003 174.596 175.510 0.149 0.000 1.072 31 N CA -0.068 53.052 53.050 0.117 0.000 0.792 31 N CB 2.722 41.311 38.487 0.170 0.000 1.425 31 N HN 1.121 nan 8.380 nan 0.000 0.478 32 D N 0.548 121.014 120.400 0.111 0.000 3.557 32 D HA 0.420 5.060 4.640 -0.000 0.000 0.331 32 D C -0.807 175.551 176.300 0.096 0.000 1.442 32 D CA -0.464 53.616 54.000 0.134 0.000 0.971 32 D CB 0.604 41.500 40.800 0.160 0.000 1.423 32 D HN 0.349 nan 8.370 nan 0.000 0.604 33 L N 0.602 121.877 121.223 0.087 0.000 3.202 33 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 33 L C 0.142 177.044 176.870 0.052 0.000 1.268 33 L CA -0.007 54.871 54.840 0.064 0.000 1.034 33 L CB 1.015 43.111 42.059 0.062 0.000 1.407 33 L HN 0.254 nan 8.230 nan 0.000 0.581 37 A N 0.585 123.411 122.820 0.010 0.000 1.908 37 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 37 A C 1.680 179.285 177.584 0.034 0.000 1.181 37 A CA 1.982 54.022 52.037 0.005 0.000 0.627 37 A CB -0.949 18.046 19.000 -0.008 0.000 0.818 37 A HN 0.569 nan 8.150 nan 0.000 0.445 38 N N -0.259 118.464 118.700 0.038 0.000 2.104 38 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 38 N C 1.760 177.325 175.510 0.092 0.000 1.024 38 N CA 2.048 55.131 53.050 0.056 0.000 0.853 38 N CB -0.800 37.708 38.487 0.035 0.000 1.008 38 N HN 0.534 nan 8.380 nan 0.000 0.424 39 T N 1.674 116.277 114.554 0.082 0.000 2.777 39 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 39 T C 2.108 176.905 174.700 0.161 0.000 1.040 39 T CA 0.525 62.694 62.100 0.115 0.000 1.141 39 T CB -0.180 68.737 68.868 0.081 0.000 0.868 39 T HN 0.134 nan 8.240 nan 0.000 0.444 40 L N 0.802 122.109 121.223 0.139 0.000 2.083 40 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 40 L C 3.078 180.056 176.870 0.180 0.000 1.083 40 L CA 1.185 56.142 54.840 0.195 0.000 0.752 40 L CB -0.741 41.416 42.059 0.164 0.000 0.899 40 L HN 0.255 nan 8.230 nan 0.000 0.433 41 A N -0.460 122.433 122.820 0.121 0.000 1.902 41 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 41 A C 2.105 179.761 177.584 0.119 0.000 1.181 41 A CA 1.973 54.066 52.037 0.092 0.000 0.623 41 A CB -0.801 18.242 19.000 0.071 0.000 0.818 41 A HN 0.509 nan 8.150 nan 0.000 0.443 42 H N -0.185 118.940 119.070 0.093 0.000 2.357 42 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 42 H C 1.736 177.161 175.328 0.160 0.000 1.082 42 H CA 1.880 58.021 56.048 0.156 0.000 1.342 42 H CB -0.232 29.620 29.762 0.150 0.000 1.389 42 H HN 0.358 nan 8.280 nan 0.000 0.511 43 L N -0.524 120.780 121.223 0.136 0.000 2.083 43 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 43 L C 2.326 179.178 176.870 -0.030 0.000 1.083 43 L CA 0.792 55.662 54.840 0.051 0.000 0.752 43 L CB -0.323 41.787 42.059 0.084 0.000 0.899 43 L HN 0.307 nan 8.230 nan 0.000 0.433 44 L N -0.459 120.753 121.223 -0.019 0.000 2.156 44 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 44 L C 2.503 179.307 176.870 -0.110 0.000 1.095 44 L CA 1.692 56.493 54.840 -0.064 0.000 0.770 44 L CB -0.501 41.558 42.059 0.000 0.000 0.914 44 L HN 0.040 nan 8.230 nan 0.000 0.439 45 K N -0.807 119.478 120.400 -0.192 0.000 2.062 45 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 45 K C -0.315 175.929 176.600 -0.594 0.000 1.051 45 K CA 0.988 57.007 56.287 -0.447 0.000 0.941 45 K CB -0.064 32.031 32.500 -0.675 0.000 0.719 45 K HN 0.254 nan 8.250 nan 0.000 0.440 46 Y N 0.513 120.707 120.300 -0.177 0.000 2.338 46 Y HA 0.258 4.808 4.550 -0.000 0.000 0.328 46 Y C -0.404 175.432 175.900 -0.107 0.000 0.965 46 Y CA -1.239 56.769 58.100 -0.154 0.000 1.208 46 Y CB 1.402 39.714 38.460 -0.248 0.000 1.132 46 Y HN -0.108 nan 8.280 nan 0.000 0.469 47 D N 1.393 121.839 120.400 0.077 0.000 2.391 47 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 47 D C 0.226 176.548 176.300 0.036 0.000 1.069 47 D CA -0.114 53.918 54.000 0.054 0.000 0.831 47 D CB 1.997 42.842 40.800 0.075 0.000 1.204 47 D HN 0.543 nan 8.370 nan 0.000 0.503 48 S N 1.810 117.520 115.700 0.017 0.000 2.442 48 S HA -0.079 4.391 4.470 -0.000 0.000 0.236 48 S C 1.779 176.341 174.600 -0.064 0.000 1.007 48 S CA 0.492 58.689 58.200 -0.005 0.000 0.965 48 S CB 0.375 63.581 63.200 0.010 0.000 0.773 48 S HN 0.454 nan 8.310 nan 0.000 0.504 49 V N 0.295 120.128 119.914 -0.136 0.000 2.581 49 V HA 0.061 4.181 4.120 -0.000 0.000 0.240 49 V C 1.486 177.322 176.094 -0.431 0.000 1.054 49 V CA 0.818 62.913 62.300 -0.343 0.000 1.076 49 V CB -0.367 31.133 31.823 -0.537 0.000 0.748 49 V HN 0.479 nan 8.190 nan 0.000 0.474 50 H N 0.249 119.318 119.070 -0.001 0.000 2.551 50 H HA 0.445 5.000 4.556 -0.000 0.000 0.271 50 H C 1.267 176.597 175.328 0.003 0.000 0.984 50 H CA 0.849 56.897 56.048 -0.000 0.000 1.164 50 H CB 0.335 30.101 29.762 0.007 0.000 1.437 50 H HN 0.487 nan 8.280 nan 0.000 0.550 51 G N 1.661 110.501 108.800 0.067 0.000 2.681 51 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 51 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 51 G C -0.242 174.692 174.900 0.058 0.000 1.353 51 G CA -0.315 44.820 45.100 0.058 0.000 0.872 51 G HN 0.464 nan 8.290 nan 0.000 0.557 52 R N -0.681 119.846 120.500 0.045 0.000 2.543 52 R HA 0.538 4.878 4.340 -0.000 0.000 0.277 52 R C 0.450 176.729 176.300 -0.036 0.000 1.074 52 R CA -0.459 55.632 56.100 -0.016 0.000 1.076 52 R CB 0.564 30.866 30.300 0.004 0.000 0.993 52 R HN 1.120 nan 8.270 nan 0.000 0.459 53 L N 3.784 124.954 121.223 -0.088 0.000 2.462 53 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 53 L C -0.689 176.161 176.870 -0.034 0.000 1.166 53 L CA 0.674 55.490 54.840 -0.040 0.000 0.880 53 L CB 0.605 42.636 42.059 -0.046 0.000 1.142 53 L HN 0.683 nan 8.230 nan 0.000 0.473 54 D N 6.609 127.008 120.400 -0.002 0.000 2.619 54 D HA 0.499 5.139 4.640 -0.000 0.000 0.224 54 D C -0.260 176.045 176.300 0.009 0.000 1.133 54 D CA 0.435 54.435 54.000 0.000 0.000 1.017 54 D CB 0.344 41.148 40.800 0.007 0.000 1.077 54 D HN 0.689 nan 8.370 nan 0.000 0.503 55 A N 1.264 124.087 122.820 0.004 0.000 2.567 55 A HA 0.316 4.636 4.320 -0.000 0.000 0.291 55 A C -0.777 176.812 177.584 0.008 0.000 1.048 55 A CA -0.793 51.257 52.037 0.020 0.000 0.661 55 A CB 1.286 20.320 19.000 0.056 0.000 1.288 55 A HN 0.146 nan 8.150 nan 0.000 0.424 56 E N 0.534 120.745 120.200 0.019 0.000 2.152 56 E HA 0.493 4.843 4.350 -0.000 0.000 0.285 56 E C -1.090 175.523 176.600 0.022 0.000 1.043 56 E CA -0.153 56.255 56.400 0.014 0.000 0.839 56 E CB 0.994 30.705 29.700 0.019 0.000 1.069 56 E HN 0.418 nan 8.360 nan 0.000 0.399 57 V N 3.421 123.337 119.914 0.004 0.000 2.604 57 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 57 V C -0.080 176.022 176.094 0.014 0.000 1.043 57 V CA -0.525 61.781 62.300 0.010 0.000 0.888 57 V CB 1.646 33.459 31.823 -0.017 0.000 0.995 57 V HN 0.784 nan 8.190 nan 0.000 0.429 58 S N 3.148 118.861 115.700 0.022 0.000 2.688 58 S HA 0.845 5.315 4.470 -0.000 0.000 0.275 58 S C -1.321 173.293 174.600 0.023 0.000 1.175 58 S CA -0.788 57.428 58.200 0.027 0.000 0.818 58 S CB 2.024 65.240 63.200 0.026 0.000 1.157 58 S HN 0.435 nan 8.310 nan 0.000 0.482 59 V N 1.957 121.886 119.914 0.024 0.000 2.604 59 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 59 V C -0.968 175.135 176.094 0.014 0.000 1.043 59 V CA -0.601 61.710 62.300 0.017 0.000 0.888 59 V CB 1.597 33.433 31.823 0.022 0.000 0.995 59 V HN 0.949 nan 8.190 nan 0.000 0.429 60 N N 3.136 121.841 118.700 0.008 0.000 2.576 60 N HA 0.599 5.339 4.740 -0.000 0.000 0.269 60 N C 0.303 175.815 175.510 0.003 0.000 1.058 60 N CA 0.920 53.975 53.050 0.008 0.000 0.860 60 N CB 1.500 39.993 38.487 0.009 0.000 1.249 60 N HN 1.015 nan 8.380 nan 0.000 0.525 61 G N 3.811 112.613 108.800 0.003 0.000 2.565 61 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.295 61 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.295 61 G C 0.183 175.081 174.900 -0.003 0.000 1.165 61 G CA 0.402 45.502 45.100 -0.000 0.000 0.977 61 G HN 0.672 nan 8.290 nan 0.000 0.546 62 N N 1.998 120.693 118.700 -0.008 0.000 2.321 62 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 62 N C -0.410 175.087 175.510 -0.022 0.000 1.141 62 N CA -0.264 52.777 53.050 -0.014 0.000 0.864 62 N CB 0.242 38.719 38.487 -0.017 0.000 1.100 62 N HN 0.330 nan 8.380 nan 0.000 0.510 63 N N 0.316 119.004 118.700 -0.019 0.000 2.312 63 N HA 0.437 5.177 4.740 -0.000 0.000 0.296 63 N C -0.914 174.579 175.510 -0.028 0.000 1.193 63 N CA -0.525 52.508 53.050 -0.028 0.000 0.773 63 N CB 1.682 40.159 38.487 -0.016 0.000 1.435 63 N HN -0.062 nan 8.380 nan 0.000 0.484 64 L N 0.520 121.713 121.223 -0.049 0.000 2.379 64 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 64 L C -0.370 176.496 176.870 -0.008 0.000 1.084 64 L CA -0.914 53.900 54.840 -0.043 0.000 0.802 64 L CB 1.102 43.096 42.059 -0.107 0.000 1.175 64 L HN 0.075 nan 8.230 nan 0.000 0.448 65 V N 3.095 123.016 119.914 0.012 0.000 2.443 65 V HA 0.357 4.477 4.120 -0.000 0.000 0.293 65 V C -0.309 175.816 176.094 0.052 0.000 1.021 65 V CA -0.552 61.767 62.300 0.033 0.000 0.848 65 V CB 1.970 33.809 31.823 0.026 0.000 0.998 65 V HN 0.414 nan 8.190 nan 0.000 0.424 66 V N 4.896 124.864 119.914 0.090 0.000 2.407 66 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 66 V C 0.296 176.449 176.094 0.099 0.000 1.018 66 V CA -0.757 61.618 62.300 0.125 0.000 0.842 66 V CB 1.390 33.373 31.823 0.266 0.000 0.996 66 V HN 0.964 nan 8.190 nan 0.000 0.426 67 N N 4.188 122.928 118.700 0.067 0.000 2.725 67 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 67 N C 1.269 176.802 175.510 0.038 0.000 1.031 67 N CA 1.586 54.663 53.050 0.045 0.000 0.720 67 N CB -1.054 37.457 38.487 0.040 0.000 0.930 67 N HN 1.499 nan 8.380 nan 0.000 0.543 68 G N -1.547 107.275 108.800 0.038 0.000 2.220 68 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 68 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 68 G C 0.025 174.946 174.900 0.034 0.000 0.977 68 G CA 0.944 46.062 45.100 0.031 0.000 0.634 68 G HN 0.450 nan 8.290 nan 0.000 0.539 69 K N 1.021 121.450 120.400 0.047 0.000 2.211 69 K HA 0.390 4.710 4.320 -0.000 0.000 0.275 69 K C -0.025 176.611 176.600 0.061 0.000 1.024 69 K CA -0.564 55.753 56.287 0.050 0.000 0.887 69 K CB 1.870 34.401 32.500 0.052 0.000 1.084 69 K HN 0.419 nan 8.250 nan 0.000 0.463 70 E N 3.239 123.466 120.200 0.045 0.000 2.316 70 E HA 0.130 4.480 4.350 -0.000 0.000 0.275 70 E C -0.562 176.065 176.600 0.046 0.000 1.029 70 E CA -0.373 56.049 56.400 0.037 0.000 0.871 70 E CB 0.561 30.275 29.700 0.024 0.000 1.022 70 E HN 0.302 nan 8.360 nan 0.000 0.418 71 I N 6.102 126.691 120.570 0.032 0.000 2.355 71 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 71 I C 0.159 176.262 176.117 -0.023 0.000 0.999 71 I CA -0.658 60.655 61.300 0.022 0.000 1.163 71 I CB 0.954 38.955 38.000 0.002 0.000 1.316 71 I HN 0.575 nan 8.210 nan 0.000 0.454 72 I N 6.095 126.664 120.570 -0.001 0.000 2.618 72 I HA 0.065 4.234 4.170 -0.000 0.000 0.284 72 I C 0.114 176.201 176.117 -0.051 0.000 1.146 72 I CA -0.023 61.268 61.300 -0.014 0.000 1.425 72 I CB 0.873 38.882 38.000 0.014 0.000 1.383 72 I HN 0.201 nan 8.210 nan 0.000 0.562 73 V N 7.556 127.431 119.914 -0.065 0.000 2.370 73 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 73 V C 0.114 176.170 176.094 -0.064 0.000 1.023 73 V CA -0.696 61.551 62.300 -0.087 0.000 0.857 73 V CB 1.231 33.002 31.823 -0.086 0.000 0.985 73 V HN 0.654 nan 8.190 nan 0.000 0.443 74 K N 2.841 123.201 120.400 -0.066 0.000 2.185 74 K HA 0.875 5.195 4.320 -0.000 0.000 0.240 74 K C -0.226 176.351 176.600 -0.038 0.000 0.983 74 K CA -0.636 55.606 56.287 -0.074 0.000 0.873 74 K CB 2.139 34.554 32.500 -0.141 0.000 1.118 74 K HN 0.690 nan 8.250 nan 0.000 0.441 75 A N 2.213 125.013 122.820 -0.033 0.000 3.410 75 A HA 0.183 4.503 4.320 -0.000 0.000 0.276 75 A C -1.099 176.483 177.584 -0.004 0.000 0.995 75 A CA -0.559 51.477 52.037 -0.002 0.000 0.934 75 A CB 0.324 19.326 19.000 0.002 0.000 1.191 75 A HN 0.487 nan 8.150 nan 0.000 0.511 76 E N 0.702 120.897 120.200 -0.008 0.000 2.092 76 E HA 0.223 4.573 4.350 -0.000 0.000 0.271 76 E C 0.722 177.350 176.600 0.047 0.000 0.919 76 E CA -0.505 55.888 56.400 -0.012 0.000 0.760 76 E CB 1.678 31.334 29.700 -0.073 0.000 1.106 76 E HN 0.614 nan 8.360 nan 0.000 0.408 77 R N 1.821 122.357 120.500 0.060 0.000 2.115 77 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 77 R C 0.219 176.613 176.300 0.156 0.000 1.111 77 R CA 0.938 57.111 56.100 0.121 0.000 0.976 77 R CB 0.368 30.723 30.300 0.091 0.000 0.870 77 R HN 0.277 nan 8.270 nan 0.000 0.445 78 D N -0.019 120.410 120.400 0.049 0.000 2.329 78 D HA 0.121 4.761 4.640 -0.000 0.000 0.232 78 D C -1.860 174.367 176.300 -0.121 0.000 1.088 78 D CA -2.643 51.336 54.000 -0.035 0.000 0.835 78 D CB 1.851 42.625 40.800 -0.044 0.000 1.078 78 D HN -0.032 nan 8.370 nan 0.000 0.495 79 P HA -0.094 nan 4.420 nan 0.000 0.225 79 P C 0.822 177.982 177.300 -0.232 0.000 1.148 79 P CA 0.756 63.687 63.100 -0.283 0.000 0.779 79 P CB 0.444 31.725 31.700 -0.698 0.000 0.780 80 E N -0.076 119.997 120.200 -0.211 0.000 2.204 80 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 80 E C 0.994 177.517 176.600 -0.128 0.000 0.990 80 E CA 0.858 57.171 56.400 -0.145 0.000 0.821 80 E CB -0.579 29.051 29.700 -0.117 0.000 0.750 80 E HN 0.504 nan 8.360 nan 0.000 0.477 81 N N 0.195 118.812 118.700 -0.139 0.000 2.370 81 N HA 0.067 4.807 4.740 -0.000 0.000 0.198 81 N C 1.146 176.525 175.510 -0.217 0.000 1.156 81 N CA -0.209 52.757 53.050 -0.140 0.000 0.839 81 N CB 0.294 38.717 38.487 -0.107 0.000 0.989 81 N HN 0.056 nan 8.380 nan 0.000 0.468 82 L N 0.471 121.502 121.223 -0.320 0.000 2.313 82 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 82 L C 1.088 177.571 176.870 -0.645 0.000 1.119 82 L CA -0.076 54.385 54.840 -0.631 0.000 0.809 82 L CB -0.260 41.169 42.059 -1.049 0.000 0.933 82 L HN 0.139 nan 8.230 nan 0.000 0.449 83 A N -0.760 121.852 122.820 -0.347 0.000 2.640 83 A HA -0.246 4.074 4.320 -0.000 0.000 0.300 83 A C 0.903 178.430 177.584 -0.094 0.000 1.499 83 A CA 1.017 52.952 52.037 -0.171 0.000 0.759 83 A CB -2.341 16.578 19.000 -0.135 0.000 1.048 83 A HN 0.660 nan 8.150 nan 0.000 0.450 84 W N -0.781 120.533 121.300 0.023 0.000 2.358 84 W HA 0.013 4.673 4.660 -0.000 0.000 0.303 84 W C 2.301 178.824 176.519 0.006 0.000 1.208 84 W CA 0.975 58.331 57.345 0.017 0.000 1.274 84 W CB -0.389 29.087 29.460 0.027 0.000 1.138 84 W HN 0.677 nan 8.180 nan 0.000 0.515 85 G N 0.504 109.446 108.800 0.237 0.000 2.442 85 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 85 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 85 G C 1.189 176.143 174.900 0.090 0.000 1.141 85 G CA 1.115 46.295 45.100 0.133 0.000 0.763 85 G HN 0.320 nan 8.290 nan 0.000 0.554 86 E N 0.051 120.293 120.200 0.071 0.000 2.204 86 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 86 E C 2.138 178.769 176.600 0.051 0.000 0.990 86 E CA 0.956 57.381 56.400 0.042 0.000 0.821 86 E CB -0.144 29.565 29.700 0.014 0.000 0.750 86 E HN 0.799 nan 8.360 nan 0.000 0.477 87 I N -4.244 116.376 120.570 0.084 0.000 3.941 87 I HA 0.426 4.595 4.170 -0.000 0.000 0.335 87 I C 1.022 177.193 176.117 0.089 0.000 1.402 87 I CA 0.123 61.474 61.300 0.086 0.000 1.112 87 I CB 0.502 38.563 38.000 0.101 0.000 1.043 87 I HN 0.024 nan 8.210 nan 0.000 0.395 88 G N 1.734 110.585 108.800 0.084 0.000 2.153 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 88 G C 0.180 175.113 174.900 0.055 0.000 0.994 88 G CA 0.209 45.345 45.100 0.060 0.000 0.698 88 G HN 0.321 nan 8.290 nan 0.000 0.521 89 V N 0.959 120.931 119.914 0.096 0.000 2.479 89 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 89 V C 1.169 177.241 176.094 -0.037 0.000 1.031 89 V CA 0.697 63.012 62.300 0.025 0.000 1.038 89 V CB 1.292 33.152 31.823 0.062 0.000 0.981 89 V HN 0.306 nan 8.190 nan 0.000 0.478 90 D N 3.633 123.988 120.400 -0.076 0.000 2.323 90 D HA 0.240 4.880 4.640 -0.000 0.000 0.218 90 D C 0.454 176.677 176.300 -0.129 0.000 0.973 90 D CA 0.932 54.887 54.000 -0.076 0.000 0.890 90 D CB 0.555 41.327 40.800 -0.047 0.000 1.011 90 D HN 0.439 nan 8.370 nan 0.000 0.499 91 I N 1.212 121.675 120.570 -0.179 0.000 2.406 91 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 91 I C -0.695 175.211 176.117 -0.350 0.000 0.999 91 I CA -0.740 60.438 61.300 -0.203 0.000 1.124 91 I CB 2.821 40.738 38.000 -0.139 0.000 1.289 91 I HN -0.388 nan 8.210 nan 0.000 0.441 92 V N 7.044 126.709 119.914 -0.416 0.000 2.459 92 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 92 V C -0.042 175.841 176.094 -0.352 0.000 1.029 92 V CA -0.712 61.216 62.300 -0.619 0.000 0.874 92 V CB 2.230 33.452 31.823 -1.002 0.000 0.985 92 V HN 0.370 nan 8.190 nan 0.000 0.438 93 V N 4.104 123.859 119.914 -0.265 0.000 2.364 93 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 93 V C 0.142 176.204 176.094 -0.055 0.000 1.036 93 V CA -0.443 61.796 62.300 -0.102 0.000 0.880 93 V CB 1.469 33.273 31.823 -0.032 0.000 0.991 93 V HN 0.916 nan 8.190 nan 0.000 0.460 94 E N 4.187 124.399 120.200 0.020 0.000 1.993 94 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 94 E C 0.453 177.161 176.600 0.180 0.000 1.008 94 E CA -0.222 56.267 56.400 0.148 0.000 0.814 94 E CB 0.643 30.495 29.700 0.253 0.000 1.098 94 E HN 0.643 nan 8.360 nan 0.000 0.407 95 S N 1.356 117.164 115.700 0.181 0.000 2.711 95 S HA 0.044 4.514 4.470 -0.000 0.000 0.247 95 S C 1.049 175.729 174.600 0.134 0.000 1.079 95 S CA 0.041 58.334 58.200 0.156 0.000 1.050 95 S CB -0.097 63.197 63.200 0.155 0.000 0.885 95 S HN 0.433 nan 8.310 nan 0.000 0.498 96 T N -2.333 112.301 114.554 0.133 0.000 3.014 96 T HA 0.402 4.752 4.350 -0.000 0.000 0.263 96 T C 1.854 176.531 174.700 -0.040 0.000 1.078 96 T CA 1.039 63.167 62.100 0.048 0.000 1.135 96 T CB -0.537 68.323 68.868 -0.014 0.000 0.895 96 T HN 1.286 nan 8.240 nan 0.000 0.480 97 G N 1.694 110.475 108.800 -0.032 0.000 2.199 97 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 97 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 97 G C 1.169 175.982 174.900 -0.145 0.000 0.982 97 G CA 0.235 45.302 45.100 -0.055 0.000 0.632 97 G HN 0.490 nan 8.290 nan 0.000 0.529 98 R N -0.589 119.700 120.500 -0.352 0.000 2.265 98 R HA 0.335 4.675 4.340 -0.000 0.000 0.194 98 R C 0.466 176.463 176.300 -0.505 0.000 0.931 98 R CA 0.325 56.076 56.100 -0.582 0.000 1.032 98 R CB -0.104 29.563 30.300 -1.056 0.000 0.980 98 R HN 0.436 nan 8.270 nan 0.000 0.497 99 F N 0.925 120.923 119.950 0.079 0.000 2.739 99 F HA 0.229 4.756 4.527 0.000 0.000 0.345 99 F C 1.267 177.119 175.800 0.088 0.000 1.373 99 F CA -0.839 57.209 58.000 0.080 0.000 1.160 99 F CB 0.219 39.280 39.000 0.102 0.000 1.137 99 F HN -0.142 nan 8.300 nan 0.000 0.524 100 T N -3.330 111.334 114.554 0.183 0.000 3.081 100 T HA 0.098 4.448 4.350 -0.000 0.000 0.255 100 T C 0.783 175.558 174.700 0.125 0.000 1.113 100 T CA 0.195 62.377 62.100 0.137 0.000 1.082 100 T CB -0.018 68.900 68.868 0.084 0.000 0.939 100 T HN 0.096 nan 8.240 nan 0.000 0.506 101 K N 1.298 121.778 120.400 0.134 0.000 2.249 101 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 101 K C 1.289 177.954 176.600 0.108 0.000 1.033 101 K CA -0.729 55.620 56.287 0.104 0.000 0.946 101 K CB 1.104 33.660 32.500 0.092 0.000 1.005 101 K HN -0.053 nan 8.250 nan 0.000 0.469 102 R N 2.349 122.901 120.500 0.086 0.000 2.119 102 R HA -0.270 4.070 4.340 -0.000 0.000 0.246 102 R C 1.843 178.184 176.300 0.068 0.000 1.146 102 R CA 2.417 58.567 56.100 0.083 0.000 0.962 102 R CB -0.038 30.305 30.300 0.072 0.000 0.863 102 R HN 0.814 nan 8.270 nan 0.000 0.442 103 E N 0.090 120.323 120.200 0.055 0.000 2.160 103 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 103 E C 1.144 177.748 176.600 0.007 0.000 0.991 103 E CA 1.940 58.360 56.400 0.033 0.000 0.810 103 E CB -0.037 29.683 29.700 0.033 0.000 0.742 103 E HN 0.345 nan 8.360 nan 0.000 0.466 104 D N 0.012 120.431 120.400 0.032 0.000 2.197 104 D HA 0.023 4.663 4.640 -0.000 0.000 0.212 104 D C 1.969 178.207 176.300 -0.104 0.000 0.963 104 D CA 1.201 55.178 54.000 -0.039 0.000 0.864 104 D CB -0.217 40.683 40.800 0.166 0.000 1.009 104 D HN 0.333 nan 8.370 nan 0.000 0.479 105 A N 1.494 124.352 122.820 0.064 0.000 1.933 105 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 105 A C 2.265 179.904 177.584 0.092 0.000 1.175 105 A CA 1.956 54.077 52.037 0.140 0.000 0.628 105 A CB -0.587 18.536 19.000 0.205 0.000 0.814 105 A HN 0.223 nan 8.150 nan 0.000 0.444 106 A N -0.279 122.574 122.820 0.054 0.000 2.125 106 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 106 A C 1.935 179.521 177.584 0.005 0.000 1.156 106 A CA 1.608 53.679 52.037 0.056 0.000 0.671 106 A CB -0.428 18.605 19.000 0.056 0.000 0.794 106 A HN 0.590 nan 8.150 nan 0.000 0.459 107 K N -0.839 119.495 120.400 -0.110 0.000 2.209 107 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 107 K C 1.677 178.225 176.600 -0.085 0.000 1.048 107 K CA 1.287 57.477 56.287 -0.162 0.000 0.940 107 K CB -0.274 32.034 32.500 -0.320 0.000 0.729 107 K HN 0.600 nan 8.250 nan 0.000 0.451 108 H N 0.678 119.802 119.070 0.090 0.000 2.387 108 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 108 H C 2.110 177.552 175.328 0.191 0.000 1.090 108 H CA 1.107 57.302 56.048 0.245 0.000 1.332 108 H CB -0.112 29.761 29.762 0.186 0.000 1.386 108 H HN 0.150 nan 8.280 nan 0.000 0.516 109 L N 0.469 121.809 121.223 0.195 0.000 2.056 109 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 109 L C 2.383 179.300 176.870 0.079 0.000 1.078 109 L CA 1.112 56.011 54.840 0.099 0.000 0.749 109 L CB -0.361 41.725 42.059 0.044 0.000 0.901 109 L HN 0.203 nan 8.230 nan 0.000 0.433 110 E N 0.543 120.779 120.200 0.060 0.000 2.153 110 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 110 E C 2.023 178.652 176.600 0.048 0.000 0.988 110 E CA 1.114 57.533 56.400 0.033 0.000 0.811 110 E CB -0.178 29.523 29.700 0.001 0.000 0.746 110 E HN 0.488 nan 8.360 nan 0.000 0.466 111 A N 0.022 122.898 122.820 0.094 0.000 2.252 111 A HA 0.262 4.582 4.320 -0.000 0.000 0.207 111 A C 1.633 179.318 177.584 0.167 0.000 1.194 111 A CA 0.851 52.949 52.037 0.102 0.000 0.809 111 A CB -0.226 18.825 19.000 0.085 0.000 0.814 111 A HN 0.357 nan 8.150 nan 0.000 0.482 112 G N -2.485 106.410 108.800 0.159 0.000 2.211 112 G HA2 0.154 4.114 3.960 -0.000 0.000 0.201 112 G HA3 0.154 4.114 3.960 -0.000 0.000 0.201 112 G C 0.452 175.435 174.900 0.138 0.000 0.997 112 G CA 0.086 45.269 45.100 0.138 0.000 0.652 112 G HN 1.457 nan 8.290 nan 0.000 0.500 113 A N 0.099 123.019 122.820 0.167 0.000 2.313 113 A HA 0.737 5.056 4.320 -0.000 0.000 0.261 113 A C 1.283 178.853 177.584 -0.024 0.000 1.090 113 A CA 0.705 52.759 52.037 0.028 0.000 0.807 113 A CB 0.469 19.404 19.000 -0.109 0.000 1.055 113 A HN 0.211 nan 8.150 nan 0.000 0.492 114 K N -0.072 120.289 120.400 -0.066 0.000 2.276 114 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 114 K C -0.186 176.351 176.600 -0.104 0.000 1.052 114 K CA 0.674 56.894 56.287 -0.110 0.000 0.984 114 K CB 0.186 32.646 32.500 -0.067 0.000 0.836 114 K HN 0.495 nan 8.250 nan 0.000 0.490 115 K N 1.084 121.458 120.400 -0.044 0.000 2.508 115 K HA 0.449 4.769 4.320 -0.000 0.000 0.260 115 K C -1.025 175.563 176.600 -0.021 0.000 0.949 115 K CA -0.744 55.560 56.287 0.029 0.000 0.834 115 K CB 2.892 35.430 32.500 0.062 0.000 1.365 115 K HN -0.261 nan 8.250 nan 0.000 0.437 116 V N 2.647 122.583 119.914 0.036 0.000 2.638 116 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 116 V C -0.442 175.670 176.094 0.030 0.000 1.052 116 V CA -0.831 61.474 62.300 0.007 0.000 0.885 116 V CB 1.953 33.834 31.823 0.097 0.000 0.999 116 V HN 0.603 nan 8.190 nan 0.000 0.424 117 I N 5.439 126.003 120.570 -0.010 0.000 2.330 117 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 117 I C -0.326 175.823 176.117 0.054 0.000 1.001 117 I CA -0.298 61.009 61.300 0.010 0.000 1.193 117 I CB 1.465 39.446 38.000 -0.033 0.000 1.345 117 I HN 0.441 nan 8.210 nan 0.000 0.461 118 I N 5.469 126.094 120.570 0.092 0.000 2.371 118 I HA 0.061 4.231 4.170 -0.000 0.000 0.290 118 I C 1.097 177.307 176.117 0.157 0.000 1.028 118 I CA -0.032 61.347 61.300 0.131 0.000 1.345 118 I CB 1.297 39.378 38.000 0.135 0.000 1.407 118 I HN 0.632 nan 8.210 nan 0.000 0.501 119 S N 5.171 120.985 115.700 0.190 0.000 2.930 119 S HA 0.605 5.075 4.470 -0.000 0.000 0.257 119 S C 0.100 174.851 174.600 0.252 0.000 1.208 119 S CA -0.297 58.095 58.200 0.319 0.000 1.233 119 S CB -0.324 63.059 63.200 0.306 0.000 0.900 119 S HN 0.767 nan 8.310 nan 0.000 0.472 120 A N 0.559 123.494 122.820 0.193 0.000 2.567 120 A HA 0.726 5.045 4.320 -0.000 0.000 0.291 120 A C -3.286 174.352 177.584 0.090 0.000 1.048 120 A CA -1.464 50.622 52.037 0.082 0.000 0.661 120 A CB -0.018 19.006 19.000 0.041 0.000 1.288 120 A HN 0.290 nan 8.150 nan 0.000 0.424 121 P HA 0.265 nan 4.420 nan 0.000 0.271 121 P C -0.812 176.519 177.300 0.051 0.000 1.233 121 P CA 0.101 63.229 63.100 0.047 0.000 0.795 121 P CB 0.404 32.118 31.700 0.024 0.000 0.936 122 K N 1.838 122.268 120.400 0.051 0.000 2.535 122 K HA 0.235 4.555 4.320 -0.000 0.000 0.250 122 K C -0.670 175.958 176.600 0.046 0.000 0.948 122 K CA -0.439 55.873 56.287 0.042 0.000 0.796 122 K CB 0.568 33.094 32.500 0.042 0.000 1.216 122 K HN 0.371 nan 8.250 nan 0.000 0.432 123 N N 1.426 120.147 118.700 0.036 0.000 2.782 123 N HA -0.171 4.568 4.740 -0.000 0.000 0.251 123 N C -0.327 175.208 175.510 0.042 0.000 1.101 123 N CA 1.438 54.510 53.050 0.037 0.000 0.764 123 N CB -0.801 37.710 38.487 0.040 0.000 1.122 123 N HN 0.865 nan 8.380 nan 0.000 0.561 124 E N 0.844 121.068 120.200 0.039 0.000 2.408 124 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 124 E C 0.311 176.924 176.600 0.020 0.000 1.110 124 E CA 0.074 56.499 56.400 0.043 0.000 0.929 124 E CB 0.711 30.435 29.700 0.039 0.000 0.971 124 E HN -0.027 nan 8.360 nan 0.000 0.438 125 D N 0.810 121.226 120.400 0.027 0.000 2.144 125 D HA 0.123 4.763 4.640 -0.000 0.000 0.200 125 D C 0.661 176.841 176.300 -0.200 0.000 0.978 125 D CA 1.075 55.075 54.000 0.001 0.000 0.833 125 D CB 0.211 41.075 40.800 0.106 0.000 0.961 125 D HN 0.464 nan 8.370 nan 0.000 0.470 126 I N -1.251 119.194 120.570 -0.210 0.000 2.882 126 I HA 0.119 4.289 4.170 -0.000 0.000 0.298 126 I C -1.517 174.539 176.117 -0.102 0.000 1.462 126 I CA -0.340 60.796 61.300 -0.274 0.000 1.000 126 I CB 2.373 40.001 38.000 -0.621 0.000 1.340 126 I HN -0.335 nan 8.210 nan 0.000 0.462 127 T N 6.620 121.131 114.554 -0.072 0.000 2.792 127 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 127 T C -0.624 174.058 174.700 -0.030 0.000 0.990 127 T CA -0.346 61.737 62.100 -0.028 0.000 0.960 127 T CB 0.968 69.829 68.868 -0.013 0.000 0.939 127 T HN 0.191 nan 8.240 nan 0.000 0.439 128 I N 3.292 123.847 120.570 -0.026 0.000 2.569 128 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 128 I C -0.460 175.623 176.117 -0.057 0.000 1.028 128 I CA -1.028 60.244 61.300 -0.046 0.000 1.082 128 I CB 2.083 40.045 38.000 -0.064 0.000 1.264 128 I HN 0.296 nan 8.210 nan 0.000 0.429 129 V N 5.896 125.769 119.914 -0.068 0.000 2.376 129 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 129 V C 0.326 176.359 176.094 -0.102 0.000 1.015 129 V CA -0.768 61.489 62.300 -0.071 0.000 0.834 129 V CB 1.651 33.444 31.823 -0.051 0.000 1.001 129 V HN 0.575 nan 8.190 nan 0.000 0.428 130 M N 3.462 122.986 119.600 -0.127 0.000 2.260 130 M HA 0.209 4.689 4.480 -0.000 0.000 0.348 130 M C 1.471 177.711 176.300 -0.101 0.000 1.342 130 M CA 1.415 56.625 55.300 -0.150 0.000 1.040 130 M CB -0.632 31.882 32.600 -0.143 0.000 1.810 130 M HN 1.052 nan 8.290 nan 0.000 0.453 131 G N 2.576 111.311 108.800 -0.107 0.000 2.217 131 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 131 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 131 G C 0.555 175.423 174.900 -0.054 0.000 0.990 131 G CA 0.266 45.328 45.100 -0.063 0.000 0.627 131 G HN 0.537 nan 8.290 nan 0.000 0.522 132 V N 0.729 120.602 119.914 -0.067 0.000 2.911 132 V HA 0.244 4.364 4.120 -0.000 0.000 0.237 132 V C 1.380 177.444 176.094 -0.050 0.000 1.156 132 V CA 1.806 64.075 62.300 -0.052 0.000 1.180 132 V CB 0.377 32.169 31.823 -0.053 0.000 0.932 132 V HN 0.754 nan 8.190 nan 0.000 0.483 133 N N 0.136 118.797 118.700 -0.066 0.000 2.381 133 N HA -0.033 4.707 4.740 -0.000 0.000 0.257 133 N C 1.310 176.787 175.510 -0.056 0.000 1.409 133 N CA 0.119 53.143 53.050 -0.043 0.000 0.836 133 N CB -0.201 38.271 38.487 -0.024 0.000 1.384 133 N HN 0.471 nan 8.380 nan 0.000 0.490 134 Q N 1.122 120.829 119.800 -0.154 0.000 2.234 134 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 134 Q C 0.257 176.234 176.000 -0.038 0.000 0.980 134 Q CA 1.892 57.527 55.803 -0.280 0.000 0.869 134 Q CB -0.542 27.694 28.738 -0.838 0.000 0.912 134 Q HN 0.436 nan 8.270 nan 0.000 0.436 135 D N 0.755 121.172 120.400 0.028 0.000 2.350 135 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 135 D C 1.192 177.589 176.300 0.161 0.000 0.968 135 D CA 0.656 54.751 54.000 0.157 0.000 0.894 135 D CB -0.098 40.765 40.800 0.105 0.000 0.909 135 D HN 0.089 nan 8.370 nan 0.000 0.520 136 K N -0.273 120.208 120.400 0.135 0.000 2.432 136 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 136 K C 0.881 177.629 176.600 0.248 0.000 1.038 136 K CA -0.155 56.218 56.287 0.144 0.000 0.986 136 K CB -0.493 32.063 32.500 0.092 0.000 0.782 136 K HN 0.423 nan 8.250 nan 0.000 0.485 137 Y N 2.605 123.021 120.300 0.194 0.000 2.262 137 Y HA -0.056 4.494 4.550 -0.000 0.000 0.402 137 Y C -1.227 174.820 175.900 0.246 0.000 1.320 137 Y CA -0.049 58.237 58.100 0.309 0.000 1.895 137 Y CB 0.330 38.978 38.460 0.313 0.000 1.662 137 Y HN -0.097 nan 8.280 nan 0.000 0.671 138 P HA 0.170 nan 4.420 nan 0.000 0.328 138 P C 0.284 177.439 177.300 -0.240 0.000 1.148 138 P CA 0.350 63.207 63.100 -0.404 0.000 1.138 138 P CB 1.067 32.706 31.700 -0.102 0.000 1.381 139 K N 0.569 120.791 120.400 -0.297 0.000 2.128 139 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 139 K C 1.987 178.360 176.600 -0.378 0.000 1.050 139 K CA 1.296 57.447 56.287 -0.227 0.000 0.966 139 K CB -0.767 31.628 32.500 -0.176 0.000 0.759 139 K HN 0.010 nan 8.250 nan 0.000 0.454 140 A N 0.818 123.341 122.820 -0.495 0.000 2.021 140 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 140 A C 0.190 177.514 177.584 -0.433 0.000 1.163 140 A CA 0.484 52.216 52.037 -0.507 0.000 0.676 140 A CB -0.361 18.282 19.000 -0.593 0.000 0.818 140 A HN 0.351 nan 8.150 nan 0.000 0.453 141 H N -0.986 117.878 119.070 -0.344 0.000 2.638 141 H HA 0.401 4.957 4.556 -0.000 0.000 0.303 141 H C 0.125 175.452 175.328 -0.002 0.000 1.034 141 H CA -0.766 55.195 56.048 -0.145 0.000 1.225 141 H CB 0.791 30.538 29.762 -0.024 0.000 1.394 141 H HN 0.313 nan 8.280 nan 0.000 0.477 142 H N 1.738 120.939 119.070 0.219 0.000 2.615 142 H HA 0.146 4.702 4.556 -0.000 0.000 0.275 142 H C 0.191 175.609 175.328 0.150 0.000 0.981 142 H CA 0.301 56.450 56.048 0.169 0.000 1.252 142 H CB 1.002 30.830 29.762 0.110 0.000 1.447 142 H HN 0.265 nan 8.280 nan 0.000 0.498 143 V N 2.847 122.916 119.914 0.258 0.000 2.313 143 V HA 0.279 4.399 4.120 -0.000 0.000 0.278 143 V C -0.416 175.759 176.094 0.135 0.000 1.017 143 V CA -0.397 62.008 62.300 0.175 0.000 0.823 143 V CB 1.212 33.126 31.823 0.150 0.000 1.010 143 V HN 0.034 nan 8.190 nan 0.000 0.443 144 I N 3.639 124.279 120.570 0.117 0.000 2.509 144 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 144 I C 0.201 176.352 176.117 0.058 0.000 1.020 144 I CA -0.114 61.233 61.300 0.079 0.000 1.088 144 I CB 2.268 40.318 38.000 0.084 0.000 1.267 144 I HN 0.539 nan 8.210 nan 0.000 0.430 145 S N 4.027 119.753 115.700 0.044 0.000 2.508 145 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 145 S C 0.461 175.089 174.600 0.046 0.000 1.192 145 S CA -0.534 57.703 58.200 0.060 0.000 1.070 145 S CB 0.655 63.892 63.200 0.060 0.000 1.004 145 S HN 0.762 nan 8.310 nan 0.000 0.493 146 N N 2.800 121.546 118.700 0.078 0.000 2.313 146 N HA 0.259 4.999 4.740 -0.000 0.000 0.207 146 N C 0.621 176.227 175.510 0.160 0.000 1.141 146 N CA 0.438 53.509 53.050 0.035 0.000 0.830 146 N CB -0.202 38.225 38.487 -0.100 0.000 1.008 146 N HN 0.903 nan 8.380 nan 0.000 0.481 147 A N 0.342 123.260 122.820 0.163 0.000 6.088 147 A HA -0.231 4.089 4.320 -0.000 0.000 0.261 147 A C 0.201 177.929 177.584 0.240 0.000 2.138 147 A CA 0.649 52.779 52.037 0.155 0.000 0.708 147 A CB -1.863 17.195 19.000 0.097 0.000 1.068 147 A HN 0.576 nan 8.150 nan 0.000 0.364 148 S N -1.520 114.261 115.700 0.136 0.000 2.718 148 S HA 0.528 4.998 4.470 -0.000 0.000 0.300 148 S C 1.437 176.069 174.600 0.053 0.000 1.117 148 S CA 0.256 58.453 58.200 -0.006 0.000 1.002 148 S CB 0.976 64.165 63.200 -0.017 0.000 1.092 148 S HN 2.404 nan 8.310 nan 0.000 0.542 149 C N -0.164 119.073 119.300 -0.104 0.000 2.429 149 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 149 C C 2.496 177.520 174.990 0.056 0.000 1.262 149 C CA 1.185 60.293 59.018 0.150 0.000 1.733 149 C CB -2.261 25.613 27.740 0.223 0.000 2.010 149 C HN 0.896 nan 8.230 nan 0.000 0.483 150 T N 1.371 115.958 114.554 0.055 0.000 2.777 150 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 150 T C 1.871 176.447 174.700 -0.206 0.000 1.040 150 T CA 2.331 64.330 62.100 -0.168 0.000 1.141 150 T CB -0.678 68.232 68.868 0.071 0.000 0.868 150 T HN 0.691 nan 8.240 nan 0.000 0.444 151 T N 2.419 116.924 114.554 -0.082 0.000 2.788 151 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 151 T C 1.955 176.601 174.700 -0.090 0.000 1.044 151 T CA 0.781 62.832 62.100 -0.082 0.000 1.139 151 T CB -0.319 68.531 68.868 -0.029 0.000 0.867 151 T HN 0.401 nan 8.240 nan 0.000 0.454 152 N N 0.350 119.031 118.700 -0.032 0.000 2.309 152 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 152 N C 2.105 177.565 175.510 -0.084 0.000 1.018 152 N CA 0.812 53.854 53.050 -0.014 0.000 0.876 152 N CB -0.225 38.325 38.487 0.104 0.000 0.972 152 N HN 0.402 nan 8.380 nan 0.000 0.434 153 C N 0.246 119.405 119.300 -0.235 0.000 2.522 153 C HA 0.091 4.550 4.460 -0.000 0.000 0.280 153 C C 2.616 177.533 174.990 -0.122 0.000 1.303 153 C CA 0.077 58.939 59.018 -0.260 0.000 1.709 153 C CB -1.003 26.244 27.740 -0.822 0.000 2.071 153 C HN 0.333 nan 8.230 nan 0.000 0.492 154 L N 2.171 123.236 121.223 -0.263 0.000 2.068 154 L HA 0.245 4.585 4.340 -0.000 0.000 0.204 154 L C 2.653 179.174 176.870 -0.581 0.000 1.076 154 L CA 2.483 57.011 54.840 -0.520 0.000 0.753 154 L CB -1.166 40.664 42.059 -0.382 0.000 0.910 154 L HN 0.345 nan 8.230 nan 0.000 0.439 155 A N 0.273 122.912 122.820 -0.302 0.000 1.917 155 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 155 A C 0.026 177.504 177.584 -0.176 0.000 1.182 155 A CA 2.057 53.960 52.037 -0.223 0.000 0.633 155 A CB -2.093 16.827 19.000 -0.133 0.000 0.819 155 A HN 0.457 nan 8.150 nan 0.000 0.448 156 P HA -0.150 nan 4.420 nan 0.000 0.216 156 P C 1.482 178.817 177.300 0.057 0.000 1.153 156 P CA 1.430 64.526 63.100 -0.006 0.000 0.848 156 P CB -0.248 31.481 31.700 0.048 0.000 0.787 157 F N -1.274 118.676 119.950 0.001 0.000 2.512 157 F HA 0.325 4.853 4.527 0.002 0.000 0.296 157 F C 1.975 177.794 175.800 0.031 0.000 1.110 157 F CA 0.564 58.578 58.000 0.023 0.000 1.446 157 F CB -1.327 37.694 39.000 0.034 0.000 1.092 157 F HN -0.188 nan 8.300 nan 0.000 0.554 158 A N 1.611 124.198 122.820 -0.389 0.000 1.930 158 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 158 A C 2.394 179.956 177.584 -0.036 0.000 1.175 158 A CA 1.680 53.578 52.037 -0.232 0.000 0.627 158 A CB -0.811 17.990 19.000 -0.331 0.000 0.815 158 A HN 0.516 nan 8.150 nan 0.000 0.443 159 K N -0.021 120.355 120.400 -0.040 0.000 2.020 159 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 159 K C 1.778 178.402 176.600 0.040 0.000 1.050 159 K CA 2.029 58.325 56.287 0.014 0.000 0.929 159 K CB -0.391 32.106 32.500 -0.005 0.000 0.714 159 K HN 0.209 nan 8.250 nan 0.000 0.443 160 V N 1.924 121.867 119.914 0.049 0.000 2.295 160 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 160 V C 2.450 178.543 176.094 -0.002 0.000 1.049 160 V CA 1.787 64.102 62.300 0.025 0.000 1.024 160 V CB -0.454 31.415 31.823 0.076 0.000 0.648 160 V HN 0.333 nan 8.190 nan 0.000 0.447 161 L N -0.629 120.671 121.223 0.128 0.000 2.017 161 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 161 L C 2.647 179.604 176.870 0.145 0.000 1.073 161 L CA 2.137 57.109 54.840 0.221 0.000 0.745 161 L CB -0.849 41.397 42.059 0.311 0.000 0.894 161 L HN 0.430 nan 8.230 nan 0.000 0.432 162 H N 0.428 119.510 119.070 0.021 0.000 2.321 162 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 162 H C 2.157 177.457 175.328 -0.047 0.000 1.087 162 H CA 1.884 57.932 56.048 0.001 0.000 1.319 162 H CB 0.098 29.852 29.762 -0.013 0.000 1.379 162 H HN 0.291 nan 8.280 nan 0.000 0.501 163 E N -0.384 119.735 120.200 -0.135 0.000 2.077 163 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 163 E C 2.167 178.595 176.600 -0.286 0.000 0.989 163 E CA 1.135 57.405 56.400 -0.217 0.000 0.800 163 E CB 0.117 29.741 29.700 -0.127 0.000 0.746 163 E HN 0.559 nan 8.360 nan 0.000 0.452 164 Q N -0.818 118.731 119.800 -0.418 0.000 2.163 164 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 164 Q C 1.592 177.166 176.000 -0.710 0.000 0.954 164 Q CA 1.155 56.523 55.803 -0.725 0.000 0.851 164 Q CB 0.197 28.201 28.738 -1.223 0.000 0.928 164 Q HN 0.386 nan 8.270 nan 0.000 0.459 165 F N -1.058 118.878 119.950 -0.023 0.000 2.834 165 F HA 0.417 4.946 4.527 0.003 0.000 0.332 165 F C 0.809 176.598 175.800 -0.019 0.000 1.056 165 F CA 0.023 58.016 58.000 -0.011 0.000 1.178 165 F CB 0.765 39.777 39.000 0.018 0.000 1.037 165 F HN 0.011 nan 8.300 nan 0.000 0.580 166 G N 2.725 111.571 108.800 0.077 0.000 3.285 166 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.685 166 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.685 166 G C -0.811 174.242 174.900 0.256 0.000 0.938 166 G CA -0.871 44.262 45.100 0.056 0.000 0.778 166 G HN 0.215 nan 8.290 nan 0.000 0.515 167 I N 2.889 123.741 120.570 0.470 0.000 2.342 167 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 167 I C 1.699 177.907 176.117 0.152 0.000 1.010 167 I CA -0.872 60.570 61.300 0.237 0.000 1.308 167 I CB 1.452 39.530 38.000 0.130 0.000 1.400 167 I HN 0.343 nan 8.210 nan 0.000 0.488 168 V N 6.285 126.256 119.914 0.096 0.000 2.331 168 V HA 0.028 4.148 4.120 -0.000 0.000 0.242 168 V C 0.687 176.797 176.094 0.027 0.000 1.034 168 V CA 1.216 63.552 62.300 0.061 0.000 1.027 168 V CB -0.524 31.328 31.823 0.049 0.000 0.667 168 V HN 0.902 nan 8.190 nan 0.000 0.457 169 R N -1.268 119.244 120.500 0.021 0.000 2.728 169 R HA 0.631 4.971 4.340 -0.000 0.000 0.274 169 R C -0.764 175.539 176.300 0.005 0.000 1.032 169 R CA -0.340 55.760 56.100 0.001 0.000 0.866 169 R CB 1.429 31.730 30.300 0.001 0.000 1.263 169 R HN 0.212 nan 8.270 nan 0.000 0.475 170 G N 0.856 109.653 108.800 -0.006 0.000 2.632 170 G HA2 0.576 4.536 3.960 -0.000 0.000 0.292 170 G HA3 0.576 4.536 3.960 -0.000 0.000 0.292 170 G C -1.640 173.256 174.900 -0.007 0.000 1.465 170 G CA -0.989 44.112 45.100 0.001 0.000 0.824 170 G HN 0.398 nan 8.290 nan 0.000 0.509 171 M N 0.882 120.483 119.600 0.001 0.000 2.464 171 M HA 0.627 5.107 4.480 -0.000 0.000 0.308 171 M C -0.248 176.055 176.300 0.005 0.000 1.127 171 M CA -0.834 54.465 55.300 -0.003 0.000 0.913 171 M CB 2.651 35.250 32.600 -0.002 0.000 1.689 171 M HN 0.749 nan 8.290 nan 0.000 0.445 172 M N 0.523 120.123 119.600 0.001 0.000 2.662 172 M HA 0.824 5.304 4.480 -0.000 0.000 0.310 172 M C -1.200 175.108 176.300 0.013 0.000 1.204 172 M CA -0.213 55.094 55.300 0.012 0.000 0.891 172 M CB 2.372 34.975 32.600 0.006 0.000 1.732 172 M HN 0.436 nan 8.290 nan 0.000 0.467 173 T N 0.728 115.295 114.554 0.021 0.000 2.916 173 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 173 T C -1.206 173.522 174.700 0.045 0.000 1.031 173 T CA -0.613 61.502 62.100 0.024 0.000 0.993 173 T CB 1.815 70.689 68.868 0.011 0.000 1.045 173 T HN 0.830 nan 8.240 nan 0.000 0.454 174 T N 2.449 117.051 114.554 0.079 0.000 2.758 174 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 174 T C -0.398 174.375 174.700 0.121 0.000 0.981 174 T CA -0.487 61.697 62.100 0.140 0.000 0.965 174 T CB 0.363 69.402 68.868 0.285 0.000 0.927 174 T HN 0.327 nan 8.240 nan 0.000 0.448 175 V N 7.647 127.601 119.914 0.067 0.000 2.389 175 V HA 0.340 4.460 4.120 -0.000 0.000 0.264 175 V C 0.189 176.323 176.094 0.068 0.000 1.049 175 V CA -0.517 61.813 62.300 0.049 0.000 0.932 175 V CB 0.293 32.112 31.823 -0.007 0.000 1.011 175 V HN 0.822 nan 8.190 nan 0.000 0.475 176 H N 3.206 122.264 119.070 -0.020 0.000 2.600 176 H HA 0.435 4.991 4.556 -0.000 0.000 0.357 176 H C -0.126 175.168 175.328 -0.056 0.000 1.106 176 H CA -0.485 55.532 56.048 -0.051 0.000 1.193 176 H CB 2.230 31.993 29.762 0.000 0.000 1.594 176 H HN 0.579 nan 8.280 nan 0.000 0.526 177 S N 3.169 118.822 115.700 -0.079 0.000 2.566 177 S HA 0.020 4.490 4.470 -0.000 0.000 0.280 177 S C -0.296 174.377 174.600 0.121 0.000 1.343 177 S CA -0.242 57.903 58.200 -0.092 0.000 1.036 177 S CB -0.100 62.931 63.200 -0.283 0.000 0.866 177 S HN 0.460 nan 8.310 nan 0.000 0.526 178 Y N 0.513 120.871 120.300 0.096 0.000 2.330 178 Y HA 0.552 5.102 4.550 -0.000 0.000 0.341 178 Y C 0.743 176.693 175.900 0.084 0.000 1.278 178 Y CA -0.796 57.352 58.100 0.079 0.000 1.453 178 Y CB -0.318 38.164 38.460 0.036 0.000 1.342 178 Y HN 0.619 nan 8.280 nan 0.000 0.590 179 T N -2.251 112.505 114.554 0.336 0.000 2.831 179 T HA 0.319 4.668 4.350 -0.000 0.000 0.287 179 T C 0.231 175.046 174.700 0.191 0.000 1.070 179 T CA -1.039 61.200 62.100 0.232 0.000 1.010 179 T CB 1.201 70.158 68.868 0.147 0.000 1.264 179 T HN 0.594 nan 8.240 nan 0.000 0.532 180 N N 0.353 119.134 118.700 0.136 0.000 2.573 180 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 180 N C 0.930 176.487 175.510 0.077 0.000 1.107 180 N CA 0.660 53.767 53.050 0.094 0.000 0.918 180 N CB -0.343 38.188 38.487 0.074 0.000 0.966 180 N HN 0.745 nan 8.380 nan 0.000 0.448 181 D N -0.067 120.388 120.400 0.090 0.000 2.355 181 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 181 D C 0.727 177.138 176.300 0.185 0.000 1.004 181 D CA 0.472 54.543 54.000 0.118 0.000 0.880 181 D CB 0.482 41.351 40.800 0.116 0.000 0.911 181 D HN 0.277 nan 8.370 nan 0.000 0.528 182 Q N -0.448 119.418 119.800 0.109 0.000 2.214 182 Q HA 0.429 4.769 4.340 -0.000 0.000 0.168 182 Q C -0.104 175.933 176.000 0.062 0.000 1.047 182 Q CA -0.537 55.305 55.803 0.064 0.000 1.102 182 Q CB 0.764 29.509 28.738 0.012 0.000 1.458 182 Q HN -0.071 nan 8.270 nan 0.000 0.561 183 R N 0.086 120.587 120.500 0.002 0.000 2.744 183 R HA 0.368 4.708 4.340 -0.000 0.000 0.279 183 R C 0.926 177.186 176.300 -0.066 0.000 0.977 183 R CA -0.383 55.713 56.100 -0.007 0.000 0.906 183 R CB 0.893 31.205 30.300 0.020 0.000 1.197 183 R HN 0.625 nan 8.270 nan 0.000 0.463 184 I N 0.843 121.374 120.570 -0.065 0.000 2.162 184 I HA -0.082 4.087 4.170 -0.000 0.000 0.238 184 I C 0.500 176.575 176.117 -0.071 0.000 1.076 184 I CA 1.433 62.679 61.300 -0.091 0.000 1.353 184 I CB 0.157 38.118 38.000 -0.065 0.000 1.063 184 I HN 0.189 nan 8.210 nan 0.000 0.408 185 L N 0.850 122.047 121.223 -0.043 0.000 2.441 185 L HA 0.273 4.613 4.340 -0.000 0.000 0.270 185 L C -1.281 175.577 176.870 -0.020 0.000 0.973 185 L CA -0.951 53.870 54.840 -0.032 0.000 0.842 185 L CB 1.696 43.739 42.059 -0.026 0.000 1.239 185 L HN 0.032 nan 8.230 nan 0.000 0.406 186 D N 4.029 124.419 120.400 -0.018 0.000 8.176 186 D HA -0.146 4.494 4.640 -0.000 0.000 0.129 186 D C -0.681 175.620 176.300 0.002 0.000 1.240 186 D CA 1.420 55.415 54.000 -0.008 0.000 0.870 186 D CB -0.118 40.676 40.800 -0.009 0.000 1.709 186 D HN 0.231 nan 8.370 nan 0.000 0.979 187 L N 2.803 124.035 121.223 0.014 0.000 2.350 187 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 187 L C -2.002 174.894 176.870 0.043 0.000 1.015 187 L CA -2.232 52.621 54.840 0.021 0.000 0.821 187 L CB 2.110 44.181 42.059 0.020 0.000 1.370 187 L HN 0.084 nan 8.230 nan 0.000 0.416 191 K N 1.356 121.851 120.400 0.159 0.000 2.209 191 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 191 K C -0.005 176.714 176.600 0.199 0.000 1.048 191 K CA 1.131 57.501 56.287 0.138 0.000 0.940 191 K CB 0.153 32.691 32.500 0.063 0.000 0.729 191 K HN 0.397 nan 8.250 nan 0.000 0.451 192 D N 1.047 121.677 120.400 0.384 0.000 2.412 192 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 192 D C 1.104 177.379 176.300 -0.042 0.000 1.093 192 D CA -0.204 53.834 54.000 0.064 0.000 0.850 192 D CB 0.940 41.691 40.800 -0.081 0.000 1.046 192 D HN 0.088 nan 8.370 nan 0.000 0.507 193 L N 3.437 124.654 121.223 -0.010 0.000 2.353 193 L HA -0.119 4.221 4.340 -0.000 0.000 0.220 193 L C 2.353 179.189 176.870 -0.057 0.000 1.133 193 L CA 0.663 55.493 54.840 -0.018 0.000 0.798 193 L CB -0.123 41.934 42.059 -0.003 0.000 0.922 193 L HN 0.284 nan 8.230 nan 0.000 0.445 194 R N 0.028 120.474 120.500 -0.090 0.000 2.080 194 R HA 0.003 4.343 4.340 -0.000 0.000 0.222 194 R C 2.107 178.316 176.300 -0.151 0.000 1.107 194 R CA 0.564 56.607 56.100 -0.095 0.000 0.980 194 R CB -0.279 29.972 30.300 -0.081 0.000 0.879 194 R HN 0.348 nan 8.270 nan 0.000 0.439 195 R N 0.868 121.196 120.500 -0.287 0.000 2.280 195 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 195 R C 1.962 178.059 176.300 -0.338 0.000 1.043 195 R CA 0.719 56.562 56.100 -0.429 0.000 1.006 195 R CB -0.107 29.677 30.300 -0.860 0.000 0.885 195 R HN 0.164 nan 8.270 nan 0.000 0.467 196 A N 1.181 123.887 122.820 -0.191 0.000 2.066 196 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 196 A C 0.728 178.298 177.584 -0.024 0.000 1.157 196 A CA 0.672 52.702 52.037 -0.011 0.000 0.670 196 A CB 0.032 19.049 19.000 0.028 0.000 0.804 196 A HN 0.027 nan 8.150 nan 0.000 0.453 197 R N -0.173 120.295 120.500 -0.053 0.000 2.490 197 R HA 0.472 4.812 4.340 -0.000 0.000 0.278 197 R C 0.274 176.545 176.300 -0.048 0.000 1.069 197 R CA 0.159 56.234 56.100 -0.040 0.000 1.080 197 R CB -0.112 30.165 30.300 -0.038 0.000 1.030 197 R HN 0.221 nan 8.270 nan 0.000 0.491 198 A N 1.949 124.743 122.820 -0.044 0.000 2.558 198 A HA 0.094 4.414 4.320 -0.000 0.000 0.262 198 A C 1.451 178.988 177.584 -0.078 0.000 1.049 198 A CA 0.829 52.829 52.037 -0.061 0.000 0.804 198 A CB -0.264 18.707 19.000 -0.048 0.000 0.957 198 A HN 0.858 nan 8.150 nan 0.000 0.520 199 A N 3.278 126.019 122.820 -0.131 0.000 1.933 199 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 199 A C 2.128 179.627 177.584 -0.142 0.000 1.175 199 A CA 1.896 53.837 52.037 -0.161 0.000 0.628 199 A CB -0.428 18.375 19.000 -0.327 0.000 0.814 199 A HN 1.792 nan 8.150 nan 0.000 0.444 200 A N -1.389 121.311 122.820 -0.199 0.000 2.251 200 A HA 0.221 4.541 4.320 -0.000 0.000 0.209 200 A C 1.525 179.108 177.584 -0.002 0.000 1.187 200 A CA 0.595 52.587 52.037 -0.076 0.000 0.823 200 A CB -0.055 18.878 19.000 -0.112 0.000 0.846 200 A HN 0.359 nan 8.150 nan 0.000 0.486 201 E N -0.524 119.666 120.200 -0.016 0.000 2.465 201 E HA 0.195 4.545 4.350 -0.000 0.000 0.209 201 E C -0.250 176.354 176.600 0.007 0.000 0.951 201 E CA 0.369 56.767 56.400 -0.003 0.000 0.997 201 E CB 0.654 30.344 29.700 -0.016 0.000 1.025 201 E HN 0.377 nan 8.360 nan 0.000 0.500 202 S N -0.050 115.657 115.700 0.011 0.000 2.627 202 S HA 0.521 4.991 4.470 -0.000 0.000 0.283 202 S C -0.166 174.450 174.600 0.027 0.000 1.127 202 S CA -0.665 57.543 58.200 0.014 0.000 0.863 202 S CB 1.821 65.021 63.200 -0.000 0.000 1.121 202 S HN -0.010 nan 8.310 nan 0.000 0.479 203 I N 2.094 122.678 120.570 0.022 0.000 2.396 203 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 203 I C -0.714 175.409 176.117 0.010 0.000 1.056 203 I CA 0.277 61.590 61.300 0.023 0.000 1.365 203 I CB 0.210 38.221 38.000 0.018 0.000 1.407 203 I HN 0.373 nan 8.210 nan 0.000 0.509 204 I N 8.953 129.529 120.570 0.010 0.000 2.437 204 I HA 0.315 4.485 4.170 -0.000 0.000 0.279 204 I C -2.419 173.688 176.117 -0.016 0.000 1.028 204 I CA -2.040 59.255 61.300 -0.009 0.000 1.142 204 I CB 1.398 39.387 38.000 -0.019 0.000 1.266 204 I HN 0.217 nan 8.210 nan 0.000 0.461 205 P HA 0.170 nan 4.420 nan 0.000 0.268 205 P C -0.137 177.142 177.300 -0.036 0.000 1.205 205 P CA 0.345 63.433 63.100 -0.020 0.000 0.771 205 P CB 1.131 32.821 31.700 -0.016 0.000 0.858 206 T N 0.125 114.656 114.554 -0.038 0.000 2.661 206 T HA 0.449 4.799 4.350 -0.000 0.000 0.305 206 T C -1.035 173.638 174.700 -0.045 0.000 1.535 206 T CA -0.372 61.696 62.100 -0.053 0.000 1.000 206 T CB 0.103 68.922 68.868 -0.082 0.000 1.811 206 T HN 0.373 nan 8.240 nan 0.000 0.471 207 T N 0.161 114.685 114.554 -0.050 0.000 2.913 207 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 207 T C -0.069 174.600 174.700 -0.051 0.000 1.008 207 T CA -0.451 61.625 62.100 -0.039 0.000 1.067 207 T CB 1.215 70.066 68.868 -0.029 0.000 0.996 207 T HN 0.697 nan 8.240 nan 0.000 0.513 208 T N 0.260 114.795 114.554 -0.033 0.000 2.881 208 T HA 0.550 4.899 4.350 -0.000 0.000 0.290 208 T C 1.459 176.148 174.700 -0.018 0.000 1.000 208 T CA -0.095 61.990 62.100 -0.026 0.000 0.978 208 T CB 0.897 69.767 68.868 0.004 0.000 0.997 208 T HN 0.839 nan 8.240 nan 0.000 0.443 209 G N 2.469 111.259 108.800 -0.017 0.000 2.479 209 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 209 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 209 G C 1.600 176.491 174.900 -0.015 0.000 1.115 209 G CA 0.876 45.969 45.100 -0.012 0.000 0.757 209 G HN 0.952 nan 8.290 nan 0.000 0.560 210 A N 0.461 123.270 122.820 -0.017 0.000 2.067 210 A HA 0.540 4.860 4.320 -0.000 0.000 0.219 210 A C 1.787 179.345 177.584 -0.043 0.000 1.158 210 A CA 1.046 53.060 52.037 -0.038 0.000 0.661 210 A CB -0.372 18.597 19.000 -0.051 0.000 0.801 210 A HN 0.838 nan 8.150 nan 0.000 0.452 211 A N -0.215 122.587 122.820 -0.030 0.000 2.491 211 A HA 0.434 4.754 4.320 -0.000 0.000 0.261 211 A C 1.032 178.596 177.584 -0.033 0.000 1.101 211 A CA 0.631 52.649 52.037 -0.031 0.000 0.772 211 A CB -0.329 18.658 19.000 -0.022 0.000 1.043 211 A HN 0.550 nan 8.150 nan 0.000 0.501 212 K N 0.451 120.826 120.400 -0.041 0.000 3.495 212 K HA -0.329 3.991 4.320 -0.000 0.000 0.288 212 K C 1.378 177.954 176.600 -0.041 0.000 0.908 212 K CA 1.610 57.873 56.287 -0.039 0.000 1.231 212 K CB -1.871 30.612 32.500 -0.028 0.000 1.399 212 K HN 1.047 nan 8.250 nan 0.000 0.465 213 A N 1.260 124.057 122.820 -0.038 0.000 2.119 213 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 213 A C 2.083 179.638 177.584 -0.048 0.000 1.153 213 A CA 1.490 53.507 52.037 -0.034 0.000 0.692 213 A CB -0.125 18.862 19.000 -0.022 0.000 0.799 213 A HN 0.137 nan 8.150 nan 0.000 0.458 214 V N -0.126 119.747 119.914 -0.068 0.000 2.469 214 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 214 V C 2.974 179.021 176.094 -0.079 0.000 1.064 214 V CA 1.778 64.025 62.300 -0.089 0.000 1.066 214 V CB -1.030 30.718 31.823 -0.125 0.000 0.667 214 V HN 0.616 nan 8.190 nan 0.000 0.461 215 A N -0.426 122.352 122.820 -0.070 0.000 2.019 215 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 215 A C 2.171 179.727 177.584 -0.046 0.000 1.164 215 A CA 1.471 53.471 52.037 -0.062 0.000 0.644 215 A CB -0.457 18.511 19.000 -0.054 0.000 0.805 215 A HN 0.533 nan 8.150 nan 0.000 0.449 216 L N -0.390 120.809 121.223 -0.040 0.000 2.131 216 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 216 L C 2.349 179.200 176.870 -0.032 0.000 1.092 216 L CA 1.598 56.420 54.840 -0.031 0.000 0.759 216 L CB -0.305 41.739 42.059 -0.026 0.000 0.903 216 L HN 0.499 nan 8.230 nan 0.000 0.435 217 V N -4.571 115.318 119.914 -0.040 0.000 3.621 217 V HA 0.189 4.308 4.120 -0.000 0.000 0.263 217 V C 0.882 176.952 176.094 -0.040 0.000 1.272 217 V CA -0.005 62.272 62.300 -0.039 0.000 1.080 217 V CB 0.371 32.167 31.823 -0.045 0.000 0.816 217 V HN 0.185 nan 8.190 nan 0.000 0.451 218 L N 1.266 122.458 121.223 -0.051 0.000 2.529 218 L HA 0.456 4.796 4.340 -0.000 0.000 0.246 218 L C -1.884 174.949 176.870 -0.061 0.000 1.394 218 L CA -1.360 53.447 54.840 -0.054 0.000 0.906 218 L CB 1.737 43.747 42.059 -0.082 0.000 1.170 218 L HN 0.040 nan 8.230 nan 0.000 0.501 219 P HA -0.218 nan 4.420 nan 0.000 0.217 219 P C 1.087 178.361 177.300 -0.043 0.000 1.148 219 P CA 1.350 64.431 63.100 -0.033 0.000 0.834 219 P CB 0.318 32.010 31.700 -0.013 0.000 0.783 220 E N -0.935 119.241 120.200 -0.041 0.000 2.333 220 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 220 E C 1.303 177.809 176.600 -0.157 0.000 1.007 220 E CA 0.620 56.994 56.400 -0.044 0.000 0.845 220 E CB -0.370 29.367 29.700 0.061 0.000 0.766 220 E HN 0.338 nan 8.360 nan 0.000 0.507 221 L N 0.729 121.834 121.223 -0.197 0.000 2.653 221 L HA 0.121 4.461 4.340 -0.000 0.000 0.231 221 L C 0.761 177.557 176.870 -0.124 0.000 1.153 221 L CA -0.246 54.461 54.840 -0.221 0.000 0.933 221 L CB -0.010 41.897 42.059 -0.254 0.000 1.175 221 L HN -0.087 nan 8.230 nan 0.000 0.473 222 K N 1.099 121.448 120.400 -0.086 0.000 2.511 222 K HA 0.083 4.403 4.320 -0.000 0.000 0.280 222 K C 1.279 177.849 176.600 -0.049 0.000 1.008 222 K CA 1.004 57.257 56.287 -0.057 0.000 1.050 222 K CB 0.297 32.774 32.500 -0.038 0.000 0.889 222 K HN 0.246 nan 8.250 nan 0.000 0.484 223 G N 3.584 112.359 108.800 -0.042 0.000 2.175 223 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 223 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 223 G C 0.582 175.460 174.900 -0.036 0.000 0.979 223 G CA 0.874 45.954 45.100 -0.033 0.000 0.663 223 G HN 0.754 nan 8.290 nan 0.000 0.533 224 K N -0.897 119.472 120.400 -0.052 0.000 2.361 224 K HA 0.426 4.745 4.320 -0.000 0.000 0.194 224 K C 0.809 177.379 176.600 -0.049 0.000 1.032 224 K CA 0.299 56.555 56.287 -0.052 0.000 1.048 224 K CB 0.458 32.911 32.500 -0.078 0.000 0.842 224 K HN 0.412 nan 8.250 nan 0.000 0.526 225 L N 0.275 121.465 121.223 -0.054 0.000 2.350 225 L HA 0.446 4.786 4.340 -0.000 0.000 0.260 225 L C -0.604 176.242 176.870 -0.040 0.000 1.015 225 L CA -1.106 53.704 54.840 -0.050 0.000 0.821 225 L CB 1.796 43.812 42.059 -0.072 0.000 1.370 225 L HN -0.084 nan 8.230 nan 0.000 0.416 226 N N -0.435 118.245 118.700 -0.032 0.000 3.116 226 N HA 0.813 5.553 4.740 -0.000 0.000 0.244 226 N C -1.133 174.365 175.510 -0.020 0.000 1.485 226 N CA 0.275 53.309 53.050 -0.025 0.000 0.884 226 N CB 2.584 41.059 38.487 -0.019 0.000 1.415 226 N HN 0.861 nan 8.380 nan 0.000 0.524 227 G N -0.422 108.369 108.800 -0.016 0.000 2.325 227 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 227 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 227 G C -1.543 173.353 174.900 -0.007 0.000 1.274 227 G CA -0.070 45.024 45.100 -0.009 0.000 0.857 227 G HN 0.759 nan 8.290 nan 0.000 0.499 228 M N -1.482 118.117 119.600 -0.001 0.000 2.843 228 M HA 0.909 5.389 4.480 -0.000 0.000 0.273 228 M C -0.825 175.479 176.300 0.008 0.000 1.286 228 M CA -1.004 54.294 55.300 -0.003 0.000 0.807 228 M CB 1.714 34.311 32.600 -0.005 0.000 1.684 228 M HN 1.754 nan 8.290 nan 0.000 0.458 229 A N 1.301 124.121 122.820 -0.001 0.000 2.386 229 A HA 0.940 5.260 4.320 -0.000 0.000 0.308 229 A C -1.047 176.541 177.584 0.007 0.000 1.128 229 A CA -0.854 51.190 52.037 0.011 0.000 0.789 229 A CB 2.011 20.991 19.000 -0.032 0.000 1.325 229 A HN 0.849 nan 8.150 nan 0.000 0.437 230 M N 2.466 122.085 119.600 0.031 0.000 2.035 230 M HA 0.313 4.793 4.480 -0.000 0.000 0.286 230 M C -0.743 175.589 176.300 0.052 0.000 0.907 230 M CA -0.391 54.925 55.300 0.027 0.000 0.935 230 M CB 1.168 33.783 32.600 0.026 0.000 1.557 230 M HN 0.630 nan 8.290 nan 0.000 0.426 231 R N 2.062 122.585 120.500 0.038 0.000 2.438 231 R HA 0.621 4.961 4.340 -0.000 0.000 0.287 231 R C -0.055 176.299 176.300 0.090 0.000 1.077 231 R CA -0.162 55.985 56.100 0.077 0.000 1.034 231 R CB 0.891 31.220 30.300 0.048 0.000 0.993 231 R HN 0.597 nan 8.270 nan 0.000 0.459 232 V N 0.205 120.190 119.914 0.118 0.000 3.141 232 V HA 0.572 4.691 4.120 -0.000 0.000 0.312 232 V C -2.514 173.684 176.094 0.174 0.000 1.157 232 V CA -2.609 59.757 62.300 0.109 0.000 1.041 232 V CB 2.534 34.397 31.823 0.067 0.000 1.071 232 V HN 0.444 nan 8.190 nan 0.000 0.441 233 P HA 0.257 nan 4.420 nan 0.000 0.226 233 P C -0.374 177.018 177.300 0.153 0.000 1.783 233 P CA 0.390 63.649 63.100 0.265 0.000 0.980 233 P CB -0.670 31.129 31.700 0.165 0.000 1.967 234 T N -2.834 111.696 114.554 -0.041 0.000 2.893 234 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 234 T C -2.388 171.889 174.700 -0.705 0.000 1.028 234 T CA -2.433 59.536 62.100 -0.218 0.000 0.995 234 T CB 2.546 71.335 68.868 -0.132 0.000 1.051 234 T HN -0.151 nan 8.240 nan 0.000 0.470 235 P HA 0.189 nan 4.420 nan 0.000 0.245 235 P C -0.141 176.881 177.300 -0.463 0.000 1.203 235 P CA 0.336 62.959 63.100 -0.795 0.000 0.792 235 P CB 0.149 31.663 31.700 -0.311 0.000 0.997 236 N N -1.291 117.211 118.700 -0.330 0.000 2.935 236 N HA 0.337 5.077 4.740 -0.000 0.000 0.248 236 N C -1.928 173.462 175.510 -0.200 0.000 1.276 236 N CA -0.274 52.638 53.050 -0.229 0.000 0.906 236 N CB 1.189 39.573 38.487 -0.171 0.000 1.564 236 N HN -0.282 nan 8.380 nan 0.000 0.500 237 V N 0.136 119.921 119.914 -0.216 0.000 3.256 237 V HA -0.013 4.106 4.120 -0.000 0.000 0.469 237 V C -0.789 175.114 176.094 -0.318 0.000 0.682 237 V CA -0.037 62.138 62.300 -0.208 0.000 2.010 237 V CB -1.234 30.547 31.823 -0.069 0.000 2.471 237 V HN 0.830 nan 8.190 nan 0.000 0.498 238 S N 1.780 117.158 115.700 -0.537 0.000 2.685 238 S HA 0.929 5.399 4.470 -0.000 0.000 0.282 238 S C -0.751 173.590 174.600 -0.432 0.000 1.159 238 S CA -0.289 57.520 58.200 -0.650 0.000 0.833 238 S CB 2.538 64.975 63.200 -1.271 0.000 1.151 238 S HN 1.832 nan 8.310 nan 0.000 0.485 239 V N 1.470 121.280 119.914 -0.173 0.000 2.777 239 V HA 0.606 4.726 4.120 -0.000 0.000 0.306 239 V C -1.408 174.719 176.094 0.056 0.000 1.112 239 V CA -0.434 61.784 62.300 -0.136 0.000 0.917 239 V CB 1.786 33.175 31.823 -0.724 0.000 1.018 239 V HN 0.702 nan 8.190 nan 0.000 0.426 240 V N 5.322 125.307 119.914 0.118 0.000 2.439 240 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 240 V C -0.453 175.642 176.094 0.002 0.000 1.039 240 V CA -0.199 62.164 62.300 0.106 0.000 0.913 240 V CB 1.790 33.702 31.823 0.149 0.000 0.983 240 V HN 0.964 nan 8.190 nan 0.000 0.460 241 D N 4.579 124.986 120.400 0.013 0.000 2.454 241 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 241 D C -1.027 175.299 176.300 0.043 0.000 1.129 241 D CA -0.373 53.615 54.000 -0.019 0.000 0.877 241 D CB 1.432 42.203 40.800 -0.048 0.000 1.082 241 D HN 0.334 nan 8.370 nan 0.000 0.537 242 L N 4.239 125.521 121.223 0.097 0.000 2.307 242 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 242 L C -1.444 175.472 176.870 0.076 0.000 1.023 242 L CA -0.600 54.311 54.840 0.118 0.000 0.810 242 L CB 1.781 43.991 42.059 0.252 0.000 1.231 242 L HN 0.190 nan 8.230 nan 0.000 0.423 243 V N 5.301 125.243 119.914 0.046 0.000 2.378 243 V HA 0.895 5.015 4.120 -0.000 0.000 0.288 243 V C -0.053 176.062 176.094 0.034 0.000 1.016 243 V CA -0.095 62.224 62.300 0.031 0.000 0.840 243 V CB 1.056 32.886 31.823 0.013 0.000 0.994 243 V HN 1.011 nan 8.190 nan 0.000 0.431 244 A N 4.147 126.992 122.820 0.041 0.000 2.498 244 A HA 0.865 5.185 4.320 -0.000 0.000 0.298 244 A C -0.773 176.833 177.584 0.035 0.000 1.075 244 A CA -0.688 51.375 52.037 0.043 0.000 0.714 244 A CB 1.670 20.710 19.000 0.068 0.000 1.299 244 A HN 0.597 nan 8.150 nan 0.000 0.407 245 E N 1.246 121.466 120.200 0.033 0.000 2.197 245 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 245 E C -0.870 175.761 176.600 0.051 0.000 0.995 245 E CA -0.100 56.318 56.400 0.030 0.000 0.808 245 E CB 1.359 31.073 29.700 0.024 0.000 1.093 245 E HN 0.555 nan 8.360 nan 0.000 0.394 246 L N 1.859 123.110 121.223 0.047 0.000 2.332 246 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 246 L C 1.536 178.448 176.870 0.070 0.000 1.016 246 L CA -0.606 54.282 54.840 0.081 0.000 0.809 246 L CB 1.081 43.182 42.059 0.069 0.000 1.280 246 L HN 0.496 nan 8.230 nan 0.000 0.447 247 E N 0.205 120.463 120.200 0.096 0.000 2.051 247 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 247 E C -0.120 176.518 176.600 0.063 0.000 0.979 247 E CA 0.780 57.223 56.400 0.072 0.000 0.803 247 E CB 0.339 30.081 29.700 0.069 0.000 0.761 247 E HN 0.370 nan 8.360 nan 0.000 0.451 248 K N 1.765 122.222 120.400 0.096 0.000 2.144 248 K HA 0.142 4.462 4.320 -0.000 0.000 0.270 248 K C -0.213 176.402 176.600 0.025 0.000 1.005 248 K CA -0.227 56.111 56.287 0.086 0.000 0.932 248 K CB 1.365 33.969 32.500 0.175 0.000 1.021 248 K HN 0.016 nan 8.250 nan 0.000 0.462 249 E N 1.895 122.098 120.200 0.005 0.000 2.360 249 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 249 E C -0.599 175.951 176.600 -0.084 0.000 1.022 249 E CA -0.584 55.795 56.400 -0.036 0.000 0.887 249 E CB 0.726 30.415 29.700 -0.018 0.000 0.990 249 E HN 0.384 nan 8.360 nan 0.000 0.426 250 V N 0.855 120.679 119.914 -0.150 0.000 3.160 250 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 250 V C -0.242 175.755 176.094 -0.161 0.000 1.181 250 V CA -0.293 61.864 62.300 -0.238 0.000 1.047 250 V CB 1.511 32.998 31.823 -0.561 0.000 1.068 250 V HN 0.839 nan 8.190 nan 0.000 0.441 251 T N -1.773 112.694 114.554 -0.145 0.000 2.940 251 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 251 T C 0.848 175.491 174.700 -0.094 0.000 1.045 251 T CA -0.014 62.033 62.100 -0.089 0.000 1.018 251 T CB 1.555 70.395 68.868 -0.047 0.000 1.151 251 T HN 0.721 nan 8.240 nan 0.000 0.529 252 V N 1.267 121.148 119.914 -0.056 0.000 2.287 252 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 252 V C 2.717 178.807 176.094 -0.006 0.000 1.053 252 V CA 2.225 64.505 62.300 -0.034 0.000 1.027 252 V CB -1.077 30.736 31.823 -0.016 0.000 0.646 252 V HN 0.918 nan 8.190 nan 0.000 0.447 253 E N 0.158 120.359 120.200 0.001 0.000 2.097 253 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 253 E C 2.159 178.779 176.600 0.033 0.000 1.000 253 E CA 1.667 58.081 56.400 0.024 0.000 0.804 253 E CB -0.285 29.425 29.700 0.018 0.000 0.740 253 E HN 0.704 nan 8.360 nan 0.000 0.454 254 E N -0.228 119.979 120.200 0.011 0.000 2.072 254 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 254 E C 2.099 178.774 176.600 0.126 0.000 0.982 254 E CA 1.020 57.452 56.400 0.053 0.000 0.803 254 E CB 0.027 29.734 29.700 0.012 0.000 0.755 254 E HN 0.050 nan 8.360 nan 0.000 0.453 255 V N 1.733 121.648 119.914 0.002 0.000 2.261 255 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 255 V C 1.829 178.029 176.094 0.178 0.000 1.047 255 V CA 2.087 64.439 62.300 0.088 0.000 1.015 255 V CB -0.650 31.145 31.823 -0.046 0.000 0.642 255 V HN 0.292 nan 8.190 nan 0.000 0.446 256 N N 0.026 118.806 118.700 0.134 0.000 2.166 256 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 256 N C 1.902 177.456 175.510 0.074 0.000 1.019 256 N CA 1.154 54.331 53.050 0.212 0.000 0.856 256 N CB -0.263 38.377 38.487 0.254 0.000 0.993 256 N HN 0.495 nan 8.380 nan 0.000 0.426 257 A N 1.068 123.914 122.820 0.043 0.000 1.933 257 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 257 A C 2.290 179.854 177.584 -0.033 0.000 1.175 257 A CA 1.629 53.646 52.037 -0.034 0.000 0.628 257 A CB -0.686 18.322 19.000 0.013 0.000 0.814 257 A HN 0.357 nan 8.150 nan 0.000 0.444 258 A N -0.292 122.574 122.820 0.077 0.000 1.898 258 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 258 A C 2.163 179.759 177.584 0.020 0.000 1.181 258 A CA 1.350 53.421 52.037 0.056 0.000 0.620 258 A CB -0.540 18.539 19.000 0.131 0.000 0.819 258 A HN 0.459 nan 8.150 nan 0.000 0.442 259 L N -0.660 120.604 121.223 0.068 0.000 2.017 259 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 259 L C 2.649 179.493 176.870 -0.044 0.000 1.073 259 L CA 1.971 56.863 54.840 0.086 0.000 0.745 259 L CB -0.448 41.734 42.059 0.206 0.000 0.894 259 L HN 0.453 nan 8.230 nan 0.000 0.432 260 K N 0.319 120.494 120.400 -0.374 0.000 2.063 260 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 260 K C 2.132 178.575 176.600 -0.262 0.000 1.048 260 K CA 1.392 57.272 56.287 -0.678 0.000 0.928 260 K CB -0.089 31.693 32.500 -1.197 0.000 0.713 260 K HN 0.274 nan 8.250 nan 0.000 0.442 261 A N 1.005 123.722 122.820 -0.171 0.000 1.877 261 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 261 A C 2.335 179.887 177.584 -0.054 0.000 1.186 261 A CA 1.941 53.922 52.037 -0.092 0.000 0.620 261 A CB -0.874 18.086 19.000 -0.067 0.000 0.822 261 A HN 0.487 nan 8.150 nan 0.000 0.443 262 A N -0.269 122.531 122.820 -0.034 0.000 1.933 262 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 262 A C 2.475 180.066 177.584 0.013 0.000 1.175 262 A CA 2.003 54.038 52.037 -0.004 0.000 0.628 262 A CB -0.933 18.078 19.000 0.018 0.000 0.814 262 A HN 1.059 nan 8.150 nan 0.000 0.444 263 A N -0.326 122.507 122.820 0.021 0.000 1.930 263 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 263 A C 1.874 179.477 177.584 0.031 0.000 1.175 263 A CA 1.620 53.688 52.037 0.051 0.000 0.627 263 A CB -0.381 18.680 19.000 0.103 0.000 0.815 263 A HN 0.625 nan 8.150 nan 0.000 0.443 264 E N -0.980 119.219 120.200 -0.000 0.000 2.442 264 E HA 0.140 4.490 4.350 -0.000 0.000 0.195 264 E C 1.475 178.074 176.600 -0.003 0.000 1.030 264 E CA 0.238 56.637 56.400 -0.002 0.000 0.869 264 E CB 0.163 29.850 29.700 -0.022 0.000 0.857 264 E HN 0.585 nan 8.360 nan 0.000 0.505 265 G N 1.460 110.257 108.800 -0.006 0.000 3.345 265 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.202 265 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.202 265 G C 0.896 175.796 174.900 0.001 0.000 1.740 265 G CA 0.192 45.289 45.100 -0.005 0.000 0.806 265 G HN 0.194 nan 8.290 nan 0.000 0.718 266 E N 0.066 120.264 120.200 -0.002 0.000 2.147 266 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 266 E C 1.829 178.432 176.600 0.006 0.000 1.005 266 E CA 1.180 57.580 56.400 -0.000 0.000 0.810 266 E CB -0.267 29.429 29.700 -0.006 0.000 0.736 266 E HN 0.299 nan 8.360 nan 0.000 0.460 267 L N 0.719 121.950 121.223 0.013 0.000 2.769 267 L HA 0.191 4.531 4.340 -0.000 0.000 0.240 267 L C 0.673 177.561 176.870 0.030 0.000 1.163 267 L CA -0.481 54.372 54.840 0.022 0.000 0.962 267 L CB 0.242 42.322 42.059 0.034 0.000 1.258 267 L HN 0.008 nan 8.230 nan 0.000 0.513 268 K N 0.651 121.065 120.400 0.025 0.000 2.511 268 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 268 K C 1.232 177.848 176.600 0.028 0.000 1.008 268 K CA 1.181 57.486 56.287 0.029 0.000 1.050 268 K CB 0.296 32.809 32.500 0.022 0.000 0.889 268 K HN 0.234 nan 8.250 nan 0.000 0.484 269 G N 3.685 112.506 108.800 0.034 0.000 2.258 269 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 269 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 269 G C 0.582 175.502 174.900 0.033 0.000 1.006 269 G CA 0.200 45.317 45.100 0.029 0.000 0.620 269 G HN 0.531 nan 8.290 nan 0.000 0.511 270 I N -0.443 120.149 120.570 0.037 0.000 3.132 270 I HA 0.428 4.598 4.170 -0.000 0.000 0.255 270 I C 0.965 177.123 176.117 0.068 0.000 1.118 270 I CA 0.434 61.758 61.300 0.041 0.000 1.463 270 I CB -0.575 37.439 38.000 0.023 0.000 1.356 270 I HN 0.248 nan 8.210 nan 0.000 0.463 271 L N 1.233 122.503 121.223 0.078 0.000 2.307 271 L HA 0.743 5.083 4.340 -0.000 0.000 0.284 271 L C -0.283 176.657 176.870 0.116 0.000 1.023 271 L CA -0.193 54.713 54.840 0.110 0.000 0.810 271 L CB 1.275 43.406 42.059 0.120 0.000 1.231 271 L HN 0.163 nan 8.230 nan 0.000 0.423 272 A N 4.113 127.018 122.820 0.141 0.000 2.435 272 A HA 0.721 5.041 4.320 -0.000 0.000 0.296 272 A C -2.001 175.716 177.584 0.223 0.000 1.147 272 A CA -0.481 51.655 52.037 0.164 0.000 0.775 272 A CB 1.165 20.256 19.000 0.152 0.000 1.340 272 A HN 0.749 nan 8.150 nan 0.000 0.427 273 Y N 0.482 120.827 120.300 0.075 0.000 2.354 273 Y HA 0.591 5.141 4.550 -0.000 0.000 0.330 273 Y C -0.367 175.582 175.900 0.083 0.000 1.011 273 Y CA -0.222 57.918 58.100 0.066 0.000 1.099 273 Y CB 1.887 40.373 38.460 0.044 0.000 1.179 273 Y HN 0.747 nan 8.280 nan 0.000 0.442 274 S N 4.466 119.979 115.700 -0.311 0.000 2.532 274 S HA 0.389 4.859 4.470 -0.000 0.000 0.299 274 S C -0.417 173.994 174.600 -0.315 0.000 1.105 274 S CA -0.571 57.524 58.200 -0.174 0.000 1.018 274 S CB 1.215 64.450 63.200 0.058 0.000 1.021 274 S HN 0.893 nan 8.310 nan 0.000 0.483 275 E N 2.120 122.220 120.200 -0.166 0.000 2.499 275 E HA 0.157 4.506 4.350 -0.000 0.000 0.199 275 E C -0.366 176.216 176.600 -0.030 0.000 1.016 275 E CA -0.134 56.204 56.400 -0.105 0.000 0.933 275 E CB 0.462 30.158 29.700 -0.007 0.000 1.050 275 E HN 0.577 nan 8.360 nan 0.000 0.462 276 E N 1.918 122.107 120.200 -0.017 0.000 2.277 276 E HA 0.168 4.518 4.350 -0.000 0.000 0.274 276 E C -2.229 174.387 176.600 0.027 0.000 1.022 276 E CA -2.318 54.080 56.400 -0.004 0.000 0.853 276 E CB 1.110 30.794 29.700 -0.028 0.000 1.086 276 E HN -0.034 nan 8.360 nan 0.000 0.397 277 P HA 0.233 nan 4.420 nan 0.000 0.232 277 P C -0.311 177.017 177.300 0.047 0.000 1.814 277 P CA 0.042 63.173 63.100 0.052 0.000 1.085 277 P CB 0.003 31.721 31.700 0.030 0.000 1.901 278 L N 1.965 123.232 121.223 0.074 0.000 2.416 278 L HA 0.656 4.995 4.340 -0.000 0.000 0.263 278 L C 0.981 177.852 176.870 0.002 0.000 1.065 278 L CA -1.202 53.620 54.840 -0.030 0.000 0.798 278 L CB 1.350 43.310 42.059 -0.166 0.000 1.267 278 L HN 0.051 nan 8.230 nan 0.000 0.467 279 V N -3.183 116.629 119.914 -0.168 0.000 3.126 279 V HA 0.381 4.501 4.120 -0.000 0.000 0.314 279 V C 0.852 176.679 176.094 -0.445 0.000 1.138 279 V CA -0.036 62.176 62.300 -0.148 0.000 1.034 279 V CB 1.448 33.258 31.823 -0.022 0.000 1.075 279 V HN 0.900 nan 8.190 nan 0.000 0.442 280 S N 0.617 116.127 115.700 -0.317 0.000 2.380 280 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 280 S C 1.752 176.229 174.600 -0.204 0.000 1.043 280 S CA 1.729 59.751 58.200 -0.296 0.000 1.038 280 S CB -0.724 62.519 63.200 0.072 0.000 0.872 280 S HN 0.814 nan 8.310 nan 0.000 0.456 281 R N 1.563 121.968 120.500 -0.158 0.000 2.159 281 R HA -0.027 4.313 4.340 -0.000 0.000 0.237 281 R C 1.503 177.691 176.300 -0.187 0.000 1.131 281 R CA 1.354 57.370 56.100 -0.140 0.000 0.982 281 R CB -1.007 29.228 30.300 -0.109 0.000 0.868 281 R HN 0.580 nan 8.270 nan 0.000 0.453 282 D N -0.553 119.677 120.400 -0.283 0.000 2.264 282 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 282 D C 0.981 176.952 176.300 -0.548 0.000 0.966 282 D CA 1.026 54.778 54.000 -0.413 0.000 0.864 282 D CB -0.053 40.425 40.800 -0.536 0.000 0.933 282 D HN 0.311 nan 8.370 nan 0.000 0.499 283 Y N -0.008 120.094 120.300 -0.329 0.000 2.457 283 Y HA 0.121 4.670 4.550 -0.002 0.000 0.263 283 Y C 0.598 176.420 175.900 -0.130 0.000 1.164 283 Y CA -0.647 57.305 58.100 -0.246 0.000 1.274 283 Y CB -0.099 38.176 38.460 -0.309 0.000 1.097 283 Y HN -0.221 nan 8.280 nan 0.000 0.523 284 N N 0.830 119.510 118.700 -0.035 0.000 2.452 284 N HA 0.274 5.014 4.740 -0.000 0.000 0.266 284 N C 0.995 176.538 175.510 0.055 0.000 1.209 284 N CA 1.467 54.526 53.050 0.014 0.000 0.929 284 N CB 0.400 38.859 38.487 -0.047 0.000 1.063 284 N HN 0.483 nan 8.380 nan 0.000 0.472 285 G N 1.550 110.431 108.800 0.135 0.000 2.176 285 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 285 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 285 G C 0.189 175.083 174.900 -0.010 0.000 0.986 285 G CA 0.228 45.371 45.100 0.073 0.000 0.643 285 G HN 0.837 nan 8.290 nan 0.000 0.522 286 S N 0.801 116.516 115.700 0.024 0.000 2.537 286 S HA 0.430 4.900 4.470 -0.000 0.000 0.286 286 S C 1.802 176.380 174.600 -0.037 0.000 1.299 286 S CA 1.362 59.577 58.200 0.024 0.000 1.067 286 S CB 0.794 64.098 63.200 0.172 0.000 0.864 286 S HN 1.225 nan 8.310 nan 0.000 0.494 287 T N 1.950 116.419 114.554 -0.142 0.000 3.060 287 T HA 0.174 4.524 4.350 -0.000 0.000 0.249 287 T C 0.844 175.484 174.700 -0.100 0.000 1.079 287 T CA 0.308 62.222 62.100 -0.310 0.000 1.013 287 T CB -0.643 67.827 68.868 -0.664 0.000 0.975 287 T HN 0.650 nan 8.240 nan 0.000 0.518 288 V N -0.070 119.844 119.914 -0.000 0.000 3.319 288 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 288 V C 1.276 177.429 176.094 0.098 0.000 1.094 288 V CA -0.245 62.088 62.300 0.055 0.000 1.106 288 V CB 0.862 32.735 31.823 0.083 0.000 1.099 288 V HN 0.209 nan 8.190 nan 0.000 0.476 289 S N 0.428 116.185 115.700 0.096 0.000 2.470 289 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 289 S C 0.812 175.489 174.600 0.128 0.000 1.006 289 S CA 0.973 59.239 58.200 0.110 0.000 0.934 289 S CB -0.034 63.205 63.200 0.064 0.000 0.778 289 S HN 1.046 nan 8.310 nan 0.000 0.517 290 S N 0.534 116.315 115.700 0.136 0.000 2.584 290 S HA 0.432 4.902 4.470 -0.000 0.000 0.280 290 S C -1.439 173.245 174.600 0.139 0.000 1.162 290 S CA -0.535 57.753 58.200 0.148 0.000 0.951 290 S CB 1.460 64.766 63.200 0.176 0.000 1.108 290 S HN 0.053 nan 8.310 nan 0.000 0.464 291 T N 5.505 120.129 114.554 0.117 0.000 2.833 291 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 291 T C -0.124 174.599 174.700 0.038 0.000 1.015 291 T CA -0.535 61.636 62.100 0.119 0.000 0.963 291 T CB 0.408 69.401 68.868 0.207 0.000 0.955 291 T HN 0.548 nan 8.240 nan 0.000 0.449 292 I N 2.967 123.527 120.570 -0.016 0.000 2.618 292 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 292 I C 0.815 176.847 176.117 -0.142 0.000 1.146 292 I CA -0.218 60.990 61.300 -0.153 0.000 1.425 292 I CB 0.070 38.015 38.000 -0.091 0.000 1.383 292 I HN 0.712 nan 8.210 nan 0.000 0.562 293 D N 5.214 125.518 120.400 -0.161 0.000 2.494 293 D HA 0.403 5.043 4.640 -0.000 0.000 0.217 293 D C 1.119 177.325 176.300 -0.157 0.000 1.153 293 D CA -0.146 53.819 54.000 -0.060 0.000 0.954 293 D CB 0.846 41.602 40.800 -0.073 0.000 1.034 293 D HN 0.628 nan 8.370 nan 0.000 0.518 294 A N 3.606 126.263 122.820 -0.272 0.000 1.978 294 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 294 A C 2.010 179.530 177.584 -0.107 0.000 1.170 294 A CA 0.879 52.759 52.037 -0.261 0.000 0.636 294 A CB -0.441 18.231 19.000 -0.547 0.000 0.810 294 A HN 0.688 nan 8.150 nan 0.000 0.448 295 L N -0.422 120.755 121.223 -0.078 0.000 2.275 295 L HA -0.116 4.223 4.340 -0.000 0.000 0.215 295 L C 2.318 179.169 176.870 -0.031 0.000 1.119 295 L CA 1.216 56.037 54.840 -0.031 0.000 0.790 295 L CB -0.201 41.855 42.059 -0.005 0.000 0.919 295 L HN 0.301 nan 8.230 nan 0.000 0.443 296 S N -1.619 114.049 115.700 -0.054 0.000 2.528 296 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 296 S C 0.885 175.446 174.600 -0.065 0.000 0.985 296 S CA 0.052 58.214 58.200 -0.063 0.000 0.914 296 S CB -0.090 63.049 63.200 -0.102 0.000 0.776 296 S HN 0.350 nan 8.310 nan 0.000 0.526 297 T N 4.653 119.170 114.554 -0.062 0.000 2.908 297 T HA 0.248 4.598 4.350 -0.000 0.000 0.301 297 T C -0.054 174.626 174.700 -0.033 0.000 1.019 297 T CA 0.587 62.658 62.100 -0.047 0.000 1.152 297 T CB -0.142 68.712 68.868 -0.024 0.000 0.966 297 T HN 0.401 nan 8.240 nan 0.000 0.540 298 M N 1.186 120.766 119.600 -0.034 0.000 2.531 298 M HA 0.848 5.327 4.480 -0.000 0.000 0.286 298 M C -1.617 174.663 176.300 -0.033 0.000 1.232 298 M CA -1.219 54.063 55.300 -0.030 0.000 0.877 298 M CB 2.086 34.670 32.600 -0.026 0.000 1.726 298 M HN 0.186 nan 8.290 nan 0.000 0.463 299 V N 2.173 122.066 119.914 -0.035 0.000 2.925 299 V HA 0.656 4.775 4.120 -0.000 0.000 0.311 299 V C -0.851 175.223 176.094 -0.033 0.000 1.104 299 V CA -0.585 61.690 62.300 -0.042 0.000 0.954 299 V CB 2.475 34.261 31.823 -0.062 0.000 1.022 299 V HN 0.834 nan 8.190 nan 0.000 0.427 300 I N 2.270 122.823 120.570 -0.030 0.000 2.498 300 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 300 I C -0.142 175.961 176.117 -0.024 0.000 1.032 300 I CA -0.433 60.853 61.300 -0.023 0.000 1.073 300 I CB 1.932 39.922 38.000 -0.017 0.000 1.251 300 I HN 0.665 nan 8.210 nan 0.000 0.426 301 D N 4.426 124.813 120.400 -0.021 0.000 2.983 301 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 301 D C 1.249 177.533 176.300 -0.026 0.000 1.174 301 D CA 1.697 55.685 54.000 -0.019 0.000 0.831 301 D CB -1.115 39.677 40.800 -0.014 0.000 1.104 301 D HN 1.140 nan 8.370 nan 0.000 0.421 302 G N -0.660 108.118 108.800 -0.037 0.000 2.186 302 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.266 302 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.266 302 G C 1.208 176.072 174.900 -0.061 0.000 0.982 302 G CA 1.279 46.346 45.100 -0.055 0.000 0.670 302 G HN 0.432 nan 8.290 nan 0.000 0.533 303 K N -1.355 119.020 120.400 -0.042 0.000 2.474 303 K HA 0.334 4.654 4.320 -0.000 0.000 0.202 303 K C 1.077 177.663 176.600 -0.023 0.000 1.248 303 K CA 0.168 56.437 56.287 -0.031 0.000 0.946 303 K CB 0.357 32.849 32.500 -0.013 0.000 1.102 303 K HN 0.517 nan 8.250 nan 0.000 0.541 304 M N 2.015 121.602 119.600 -0.023 0.000 2.180 304 M HA 0.273 4.753 4.480 -0.000 0.000 0.350 304 M C -1.200 175.087 176.300 -0.021 0.000 1.125 304 M CA -0.473 54.819 55.300 -0.013 0.000 1.031 304 M CB 1.460 34.054 32.600 -0.008 0.000 1.623 304 M HN -0.199 nan 8.290 nan 0.000 0.451 305 V N 5.590 125.498 119.914 -0.011 0.000 2.769 305 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 305 V C -1.364 174.733 176.094 0.006 0.000 1.061 305 V CA -0.673 61.618 62.300 -0.015 0.000 0.931 305 V CB 2.302 34.111 31.823 -0.022 0.000 1.010 305 V HN 0.930 nan 8.190 nan 0.000 0.433 306 K N 4.659 125.055 120.400 -0.007 0.000 2.323 306 K HA 0.761 5.081 4.320 -0.000 0.000 0.259 306 K C -1.936 174.647 176.600 -0.028 0.000 0.947 306 K CA -0.519 55.763 56.287 -0.009 0.000 0.819 306 K CB 1.924 34.408 32.500 -0.025 0.000 1.109 306 K HN 0.553 nan 8.250 nan 0.000 0.429 307 V N 4.446 124.345 119.914 -0.026 0.000 2.588 307 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 307 V C -0.751 175.212 176.094 -0.219 0.000 1.042 307 V CA -0.909 61.309 62.300 -0.138 0.000 0.877 307 V CB 1.907 33.639 31.823 -0.151 0.000 0.996 307 V HN 0.542 nan 8.190 nan 0.000 0.425 308 V N 3.337 123.066 119.914 -0.308 0.000 2.555 308 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 308 V C -0.123 175.688 176.094 -0.471 0.000 1.038 308 V CA -0.245 61.847 62.300 -0.346 0.000 0.887 308 V CB 2.023 33.648 31.823 -0.330 0.000 0.991 308 V HN 0.868 nan 8.190 nan 0.000 0.434 309 S N 3.504 118.941 115.700 -0.437 0.000 2.575 309 S HA 0.629 5.099 4.470 -0.000 0.000 0.278 309 S C -1.446 173.018 174.600 -0.227 0.000 1.139 309 S CA -0.597 57.395 58.200 -0.346 0.000 0.954 309 S CB 0.842 63.876 63.200 -0.277 0.000 1.054 309 S HN 0.546 nan 8.310 nan 0.000 0.483 310 W N 3.905 125.084 121.300 -0.202 0.000 2.303 310 W HA 0.610 5.268 4.660 -0.003 0.000 0.334 310 W C -0.283 176.242 176.519 0.010 0.000 1.197 310 W CA -0.364 56.812 57.345 -0.282 0.000 1.262 310 W CB 0.688 29.507 29.460 -1.068 0.000 1.153 310 W HN 0.690 nan 8.180 nan 0.000 0.596 311 Y N -0.468 119.886 120.300 0.090 0.000 2.480 311 Y HA 0.234 4.784 4.550 -0.001 0.000 0.329 311 Y C -1.018 174.929 175.900 0.077 0.000 1.127 311 Y CA -1.668 56.476 58.100 0.074 0.000 1.037 311 Y CB 0.917 39.419 38.460 0.071 0.000 1.320 311 Y HN 0.280 nan 8.280 nan 0.000 0.446 312 D N 3.932 124.420 120.400 0.145 0.000 2.352 312 D HA 0.014 4.654 4.640 -0.000 0.000 0.245 312 D C 0.647 177.001 176.300 0.090 0.000 1.224 312 D CA 0.012 54.049 54.000 0.062 0.000 0.879 312 D CB 0.630 41.502 40.800 0.120 0.000 1.057 312 D HN 0.849 nan 8.370 nan 0.000 0.491 313 N N 3.477 122.133 118.700 -0.073 0.000 2.289 313 N HA -0.184 4.555 4.740 -0.000 0.000 0.184 313 N C 0.830 176.419 175.510 0.133 0.000 1.016 313 N CA 0.887 53.960 53.050 0.037 0.000 0.872 313 N CB 0.092 38.455 38.487 -0.207 0.000 0.973 313 N HN 0.551 nan 8.380 nan 0.000 0.433 314 E N 0.291 120.564 120.200 0.121 0.000 2.042 314 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 314 E C 1.673 178.382 176.600 0.181 0.000 0.974 314 E CA 1.302 57.799 56.400 0.162 0.000 0.806 314 E CB 0.020 29.841 29.700 0.202 0.000 0.769 314 E HN 0.361 nan 8.360 nan 0.000 0.451 315 T N 0.310 114.953 114.554 0.149 0.000 2.732 315 T HA -0.065 4.285 4.350 -0.000 0.000 0.261 315 T C 1.939 176.775 174.700 0.226 0.000 1.040 315 T CA 1.102 63.285 62.100 0.139 0.000 1.145 315 T CB -0.591 68.293 68.868 0.026 0.000 0.866 315 T HN 0.305 nan 8.240 nan 0.000 0.427 316 G N 0.156 109.068 108.800 0.187 0.000 2.446 316 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 316 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 316 G C 1.415 176.448 174.900 0.221 0.000 1.168 316 G CA 0.810 46.017 45.100 0.179 0.000 0.771 316 G HN 0.518 nan 8.290 nan 0.000 0.551 317 Y N 1.907 122.293 120.300 0.143 0.000 2.181 317 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 317 Y C 3.119 179.075 175.900 0.093 0.000 1.146 317 Y CA 1.885 60.053 58.100 0.113 0.000 1.164 317 Y CB -0.110 38.423 38.460 0.121 0.000 0.982 317 Y HN 0.227 nan 8.280 nan 0.000 0.515 318 S N -0.812 115.016 115.700 0.214 0.000 2.383 318 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 318 S C 1.742 176.309 174.600 -0.056 0.000 1.026 318 S CA 1.162 59.407 58.200 0.076 0.000 0.981 318 S CB -0.473 62.781 63.200 0.091 0.000 0.818 318 S HN 0.619 nan 8.310 nan 0.000 0.472 319 H N 0.828 119.874 119.070 -0.039 0.000 2.423 319 H HA 0.094 4.650 4.556 0.000 0.000 0.297 319 H C 2.178 177.452 175.328 -0.091 0.000 1.075 319 H CA 0.896 56.912 56.048 -0.053 0.000 1.342 319 H CB 0.126 29.873 29.762 -0.026 0.000 1.395 319 H HN 0.154 nan 8.280 nan 0.000 0.530 320 R N 0.592 121.072 120.500 -0.033 0.000 2.092 320 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 320 R C 2.476 178.644 176.300 -0.221 0.000 1.119 320 R CA 0.406 56.421 56.100 -0.141 0.000 0.970 320 R CB -0.914 29.268 30.300 -0.197 0.000 0.864 320 R HN 0.166 nan 8.270 nan 0.000 0.440 321 V N 0.680 120.415 119.914 -0.298 0.000 2.287 321 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 321 V C 2.562 178.565 176.094 -0.153 0.000 1.053 321 V CA 1.659 63.814 62.300 -0.242 0.000 1.027 321 V CB -0.515 31.190 31.823 -0.197 0.000 0.646 321 V HN 0.022 nan 8.190 nan 0.000 0.447 322 V N 0.165 119.993 119.914 -0.144 0.000 2.343 322 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 322 V C 2.288 178.329 176.094 -0.089 0.000 1.051 322 V CA 2.229 64.453 62.300 -0.126 0.000 1.036 322 V CB -0.704 31.016 31.823 -0.172 0.000 0.654 322 V HN 0.577 nan 8.190 nan 0.000 0.451 323 D N -0.214 120.140 120.400 -0.075 0.000 2.117 323 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 323 D C 1.946 178.227 176.300 -0.032 0.000 0.987 323 D CA 1.191 55.168 54.000 -0.039 0.000 0.829 323 D CB -0.285 40.492 40.800 -0.038 0.000 0.961 323 D HN 0.374 nan 8.370 nan 0.000 0.460 324 L N 0.796 121.970 121.223 -0.083 0.000 2.093 324 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 324 L C 2.077 178.909 176.870 -0.063 0.000 1.085 324 L CA 1.640 56.428 54.840 -0.086 0.000 0.755 324 L CB -0.700 41.272 42.059 -0.144 0.000 0.904 324 L HN -0.040 nan 8.230 nan 0.000 0.435 325 A N -0.328 122.444 122.820 -0.081 0.000 1.902 325 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 325 A C 2.455 180.004 177.584 -0.059 0.000 1.181 325 A CA 1.772 53.760 52.037 -0.083 0.000 0.623 325 A CB -1.170 17.776 19.000 -0.090 0.000 0.818 325 A HN 0.574 nan 8.150 nan 0.000 0.443 326 A N -1.672 121.127 122.820 -0.036 0.000 1.930 326 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 326 A C 2.129 179.709 177.584 -0.007 0.000 1.175 326 A CA 1.615 53.638 52.037 -0.023 0.000 0.627 326 A CB -0.779 18.214 19.000 -0.011 0.000 0.815 326 A HN 0.698 nan 8.150 nan 0.000 0.443 327 Y N 0.459 120.702 120.300 -0.096 0.000 2.145 327 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 327 Y C 2.042 177.876 175.900 -0.110 0.000 1.145 327 Y CA 1.848 59.894 58.100 -0.090 0.000 1.148 327 Y CB -0.259 38.135 38.460 -0.110 0.000 0.981 327 Y HN 0.266 nan 8.280 nan 0.000 0.507 328 I N -0.075 120.417 120.570 -0.128 0.000 2.163 328 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 328 I C 2.633 178.691 176.117 -0.098 0.000 1.085 328 I CA 1.332 62.486 61.300 -0.244 0.000 1.347 328 I CB -0.744 37.083 38.000 -0.288 0.000 1.044 328 I HN 0.347 nan 8.210 nan 0.000 0.408 329 A N 0.520 123.288 122.820 -0.085 0.000 1.933 329 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 329 A C 2.460 180.002 177.584 -0.071 0.000 1.175 329 A CA 2.123 54.126 52.037 -0.057 0.000 0.628 329 A CB -0.810 18.158 19.000 -0.054 0.000 0.814 329 A HN 0.543 nan 8.150 nan 0.000 0.444 330 S N -0.775 114.850 115.700 -0.125 0.000 2.447 330 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 330 S C 1.443 175.954 174.600 -0.147 0.000 1.006 330 S CA 1.237 59.351 58.200 -0.143 0.000 0.957 330 S CB -0.129 62.961 63.200 -0.183 0.000 0.773 330 S HN 0.401 nan 8.310 nan 0.000 0.507 331 K N 1.502 121.814 120.400 -0.147 0.000 2.404 331 K HA 0.348 4.667 4.320 -0.000 0.000 0.194 331 K C 0.943 177.540 176.600 -0.006 0.000 1.023 331 K CA 0.569 56.813 56.287 -0.073 0.000 1.094 331 K CB -0.214 32.288 32.500 0.004 0.000 0.841 331 K HN 0.603 nan 8.250 nan 0.000 0.523 332 G N 1.228 110.026 108.800 -0.002 0.000 3.225 332 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 332 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 332 G C -0.805 174.119 174.900 0.040 0.000 1.105 332 G CA -0.827 44.279 45.100 0.010 0.000 0.831 332 G HN 0.039 nan 8.290 nan 0.000 0.578 333 L N 0.000 121.239 121.223 0.027 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.862 54.840 0.036 0.000 0.813 333 L CB 0.000 42.071 42.059 0.020 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502