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 2qjm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKITAARVII TCPGRNFVTL KIETDQGVYG IGDATLNGRE LSVVAYLQEH DATA SEQUENCE VAPCLIGMDP RRIEDIWQYV YRGAYWRRGP VTMRAIAAVD MALWDIKAKM DATA SEQUENCE AGMPLYQLLG GRSRDGIMVY GHANGSDIAE TVEAVGHYID MGYKAIRAQT DATA SEQUENCE GVPGIXXXXX XXXXXXXXXX XXASLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA EDLIQNQLID YIRATVVGAG GLTHLRRIAD DATA SEQUENCE LASLYQVRTG CHGATDLSPV TMGCALHFDT WVPNFGIQEY MRHTEETDAV DATA SEQUENCE FPHDYWFEKG ELFVGETPGH GVDIDEELAA KYPYKPAYLP VARLEDGTMW DATA SEQUENCE NW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 4.154 124.544 120.400 -0.017 0.000 2.482 2 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 2 K C -1.279 175.315 176.600 -0.010 0.000 0.969 2 K CA -0.874 55.402 56.287 -0.018 0.000 0.842 2 K CB 2.744 35.234 32.500 -0.017 0.000 1.359 2 K HN 0.615 nan 8.250 nan 0.000 0.441 3 I N 2.018 122.580 120.570 -0.013 0.000 2.416 3 I HA -0.006 4.164 4.170 -0.000 0.000 0.288 3 I C 1.258 177.376 176.117 0.002 0.000 1.051 3 I CA 0.163 61.462 61.300 -0.001 0.000 1.375 3 I CB 1.158 39.155 38.000 -0.005 0.000 1.407 3 I HN 0.856 nan 8.210 nan 0.000 0.516 4 T N 1.963 116.524 114.554 0.011 0.000 3.014 4 T HA 0.533 4.882 4.350 -0.000 0.000 0.250 4 T C 0.341 175.047 174.700 0.010 0.000 1.060 4 T CA -0.012 62.093 62.100 0.009 0.000 1.040 4 T CB 0.490 69.365 68.868 0.012 0.000 0.971 4 T HN 0.648 nan 8.240 nan 0.000 0.497 5 A N 0.140 122.970 122.820 0.016 0.000 2.594 5 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 5 A C -1.486 176.113 177.584 0.025 0.000 1.056 5 A CA -0.569 51.477 52.037 0.015 0.000 0.693 5 A CB 0.810 19.815 19.000 0.008 0.000 1.278 5 A HN 0.969 nan 8.150 nan 0.000 0.408 6 A N 2.016 124.852 122.820 0.027 0.000 2.745 6 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 6 A C -0.287 177.319 177.584 0.037 0.000 1.188 6 A CA -0.433 51.629 52.037 0.042 0.000 0.746 6 A CB 0.481 19.511 19.000 0.049 0.000 1.207 6 A HN 0.721 nan 8.150 nan 0.000 0.432 7 R N 0.667 121.186 120.500 0.032 0.000 2.540 7 R HA 0.647 4.986 4.340 -0.000 0.000 0.287 7 R C -0.819 175.506 176.300 0.043 0.000 0.980 7 R CA -0.691 55.425 56.100 0.026 0.000 0.966 7 R CB 2.057 32.361 30.300 0.006 0.000 1.106 7 R HN 0.352 nan 8.270 nan 0.000 0.480 8 V N 4.446 124.384 119.914 0.041 0.000 2.398 8 V HA 0.413 4.532 4.120 -0.000 0.000 0.286 8 V C 0.055 176.181 176.094 0.052 0.000 1.026 8 V CA -0.554 61.780 62.300 0.057 0.000 0.868 8 V CB 1.439 33.293 31.823 0.051 0.000 0.982 8 V HN 0.584 nan 8.190 nan 0.000 0.443 9 I N 5.803 126.419 120.570 0.077 0.000 2.406 9 I HA 0.525 4.695 4.170 -0.000 0.000 0.290 9 I C -0.619 175.569 176.117 0.118 0.000 0.999 9 I CA -0.390 60.957 61.300 0.078 0.000 1.124 9 I CB 1.894 39.936 38.000 0.069 0.000 1.289 9 I HN 0.427 nan 8.210 nan 0.000 0.441 10 I N 4.799 125.433 120.570 0.106 0.000 2.441 10 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 10 I C -0.091 176.136 176.117 0.184 0.000 0.994 10 I CA -0.346 61.042 61.300 0.146 0.000 1.144 10 I CB 2.142 40.188 38.000 0.077 0.000 1.314 10 I HN 0.487 nan 8.210 nan 0.000 0.445 11 T N 4.076 118.782 114.554 0.252 0.000 2.889 11 T HA 0.322 4.671 4.350 -0.000 0.000 0.315 11 T C -1.631 173.222 174.700 0.256 0.000 1.291 11 T CA -0.384 61.868 62.100 0.253 0.000 1.028 11 T CB 1.601 70.599 68.868 0.216 0.000 1.235 11 T HN 0.729 nan 8.240 nan 0.000 0.491 12 C N 6.889 126.316 119.300 0.212 0.000 3.414 12 C HA 0.569 5.029 4.460 -0.000 0.000 0.208 12 C C -2.440 172.567 174.990 0.029 0.000 1.422 12 C CA -1.476 57.593 59.018 0.085 0.000 1.437 12 C CB 0.005 27.762 27.740 0.028 0.000 1.850 12 C HN 0.640 nan 8.230 nan 0.000 0.481 13 P HA 0.336 nan 4.420 nan 0.000 0.209 13 P C 0.830 178.032 177.300 -0.163 0.000 1.843 13 P CA 1.100 63.897 63.100 -0.505 0.000 0.985 13 P CB 0.033 31.319 31.700 -0.690 0.000 1.904 14 G N 1.702 110.452 108.800 -0.083 0.000 2.481 14 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.200 14 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.200 14 G C 0.089 174.941 174.900 -0.080 0.000 1.012 14 G CA -0.017 45.065 45.100 -0.031 0.000 0.676 14 G HN 0.719 nan 8.290 nan 0.000 0.488 15 R N -0.735 119.656 120.500 -0.182 0.000 2.741 15 R HA 0.552 4.892 4.340 -0.000 0.000 0.276 15 R C -1.424 174.569 176.300 -0.513 0.000 1.028 15 R CA -0.920 54.985 56.100 -0.325 0.000 0.865 15 R CB -0.105 29.983 30.300 -0.354 0.000 1.268 15 R HN 0.035 nan 8.270 nan 0.000 0.475 16 N N 0.399 118.836 118.700 -0.440 0.000 2.513 16 N HA 0.317 5.057 4.740 -0.000 0.000 0.268 16 N C -1.231 174.005 175.510 -0.456 0.000 1.180 16 N CA 0.443 53.326 53.050 -0.278 0.000 0.948 16 N CB 0.340 38.806 38.487 -0.035 0.000 1.083 16 N HN 0.269 nan 8.380 nan 0.000 0.455 17 F N 0.118 120.174 119.950 0.177 0.000 2.569 17 F HA 0.360 4.886 4.527 -0.000 0.000 0.312 17 F C -0.130 175.787 175.800 0.195 0.000 1.109 17 F CA -0.873 57.228 58.000 0.168 0.000 0.919 17 F CB 1.425 40.555 39.000 0.218 0.000 1.211 17 F HN -0.016 nan 8.300 nan 0.000 0.446 18 V N 2.259 122.385 119.914 0.353 0.000 2.495 18 V HA 0.713 4.832 4.120 -0.000 0.000 0.298 18 V C -0.419 175.815 176.094 0.233 0.000 1.031 18 V CA -0.470 61.974 62.300 0.241 0.000 0.871 18 V CB 2.027 33.943 31.823 0.154 0.000 0.988 18 V HN 0.837 nan 8.190 nan 0.000 0.432 19 T N 5.467 120.157 114.554 0.227 0.000 2.876 19 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 19 T C -0.988 173.810 174.700 0.164 0.000 1.014 19 T CA -0.424 61.808 62.100 0.219 0.000 0.986 19 T CB 1.858 70.914 68.868 0.313 0.000 1.021 19 T HN 0.442 nan 8.240 nan 0.000 0.458 20 L N 2.564 123.882 121.223 0.157 0.000 2.322 20 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 20 L C -0.480 176.475 176.870 0.141 0.000 1.014 20 L CA -0.402 54.518 54.840 0.133 0.000 0.815 20 L CB 1.152 43.290 42.059 0.132 0.000 1.247 20 L HN 0.570 nan 8.230 nan 0.000 0.421 21 K N 5.945 126.408 120.400 0.104 0.000 2.450 21 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 21 K C -1.452 175.197 176.600 0.083 0.000 0.953 21 K CA -0.464 55.880 56.287 0.095 0.000 0.844 21 K CB 0.961 33.469 32.500 0.014 0.000 1.103 21 K HN 0.709 nan 8.250 nan 0.000 0.429 22 I N 4.239 124.882 120.570 0.121 0.000 2.321 22 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 22 I C -0.066 176.125 176.117 0.122 0.000 0.998 22 I CA -0.529 60.831 61.300 0.101 0.000 1.227 22 I CB 1.503 39.561 38.000 0.096 0.000 1.368 22 I HN 0.583 nan 8.210 nan 0.000 0.466 23 E N 4.229 124.480 120.200 0.085 0.000 2.212 23 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 23 E C -0.392 176.249 176.600 0.069 0.000 0.956 23 E CA -0.687 55.773 56.400 0.099 0.000 0.825 23 E CB 2.222 31.954 29.700 0.055 0.000 1.167 23 E HN 0.641 nan 8.360 nan 0.000 0.400 24 T N -2.290 112.307 114.554 0.072 0.000 2.888 24 T HA 0.216 4.566 4.350 -0.000 0.000 0.288 24 T C -0.031 174.688 174.700 0.033 0.000 1.063 24 T CA -0.886 61.237 62.100 0.039 0.000 1.010 24 T CB 1.171 70.055 68.868 0.027 0.000 1.214 24 T HN 0.456 nan 8.240 nan 0.000 0.533 25 D N -0.255 120.155 120.400 0.017 0.000 2.370 25 D HA 0.096 4.736 4.640 -0.000 0.000 0.230 25 D C 0.782 177.088 176.300 0.011 0.000 1.143 25 D CA -0.106 53.902 54.000 0.013 0.000 0.834 25 D CB 0.097 40.900 40.800 0.005 0.000 0.944 25 D HN 0.445 nan 8.370 nan 0.000 0.504 26 Q N -0.661 119.147 119.800 0.013 0.000 2.164 26 Q HA 0.292 4.631 4.340 -0.000 0.000 0.226 26 Q C 1.341 177.348 176.000 0.012 0.000 0.813 26 Q CA 0.417 56.223 55.803 0.006 0.000 0.978 26 Q CB 1.478 30.213 28.738 -0.006 0.000 1.149 26 Q HN 0.414 nan 8.270 nan 0.000 0.489 27 G N 0.931 109.751 108.800 0.033 0.000 2.579 27 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 27 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 27 G C 0.333 175.269 174.900 0.060 0.000 1.201 27 G CA 0.164 45.294 45.100 0.050 0.000 0.710 27 G HN 0.306 nan 8.290 nan 0.000 0.516 28 V N 2.678 122.590 119.914 -0.003 0.000 2.843 28 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 28 V C 0.223 176.318 176.094 0.001 0.000 1.065 28 V CA 0.606 62.855 62.300 -0.084 0.000 1.116 28 V CB 0.469 32.233 31.823 -0.098 0.000 0.968 28 V HN 1.323 nan 8.190 nan 0.000 0.487 29 Y N 3.459 123.758 120.300 -0.002 0.000 2.615 29 Y HA 0.929 5.479 4.550 -0.000 0.000 0.341 29 Y C -0.163 175.740 175.900 0.005 0.000 1.089 29 Y CA -0.984 57.120 58.100 0.007 0.000 1.049 29 Y CB 1.465 39.937 38.460 0.020 0.000 1.296 29 Y HN 0.821 nan 8.280 nan 0.000 0.470 30 G N 1.093 110.066 108.800 0.289 0.000 2.619 30 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 30 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 30 G C -1.693 173.379 174.900 0.287 0.000 1.334 30 G CA -1.070 44.147 45.100 0.196 0.000 0.934 30 G HN 1.156 nan 8.290 nan 0.000 0.476 31 I N -1.266 119.494 120.570 0.318 0.000 2.785 31 I HA 0.980 5.150 4.170 -0.000 0.000 0.302 31 I C -0.028 176.323 176.117 0.389 0.000 1.069 31 I CA -1.245 60.260 61.300 0.341 0.000 1.045 31 I CB 2.648 40.864 38.000 0.361 0.000 1.236 31 I HN 0.772 nan 8.210 nan 0.000 0.429 32 G N 1.985 110.944 108.800 0.265 0.000 2.659 32 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 32 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 32 G C -2.131 172.854 174.900 0.141 0.000 1.369 32 G CA -0.435 44.788 45.100 0.206 0.000 0.937 32 G HN 0.716 nan 8.290 nan 0.000 0.485 33 D N 0.082 120.529 120.400 0.078 0.000 2.304 33 D HA 0.553 5.193 4.640 -0.000 0.000 0.250 33 D C 0.650 177.003 176.300 0.089 0.000 1.107 33 D CA 0.194 54.225 54.000 0.051 0.000 0.885 33 D CB 1.686 42.468 40.800 -0.029 0.000 1.192 33 D HN 0.507 nan 8.370 nan 0.000 0.436 34 A N 2.611 125.495 122.820 0.107 0.000 2.624 34 A HA 0.203 4.522 4.320 -0.000 0.000 0.287 34 A C 0.383 178.033 177.584 0.110 0.000 1.087 34 A CA -0.386 51.714 52.037 0.104 0.000 0.964 34 A CB -0.031 19.032 19.000 0.107 0.000 1.231 34 A HN 0.457 nan 8.150 nan 0.000 0.551 35 T N 1.161 115.797 114.554 0.137 0.000 2.853 35 T HA 0.368 4.717 4.350 -0.000 0.000 0.298 35 T C -0.532 174.245 174.700 0.129 0.000 0.978 35 T CA 0.627 62.825 62.100 0.163 0.000 1.152 35 T CB 0.703 69.729 68.868 0.263 0.000 0.914 35 T HN 0.301 nan 8.240 nan 0.000 0.539 36 L N 5.000 126.285 121.223 0.104 0.000 2.401 36 L HA 0.428 4.767 4.340 -0.000 0.000 0.263 36 L C -0.224 176.692 176.870 0.078 0.000 1.004 36 L CA -0.746 54.146 54.840 0.086 0.000 0.881 36 L CB 0.873 42.968 42.059 0.061 0.000 1.219 36 L HN 0.424 nan 8.230 nan 0.000 0.441 37 N N 3.412 122.165 118.700 0.089 0.000 2.301 37 N HA 0.247 4.987 4.740 -0.000 0.000 0.267 37 N C 1.323 176.857 175.510 0.039 0.000 1.304 37 N CA 1.778 54.866 53.050 0.062 0.000 0.851 37 N CB 0.622 39.165 38.487 0.093 0.000 1.070 37 N HN 0.909 nan 8.380 nan 0.000 0.483 38 G N 3.470 112.262 108.800 -0.013 0.000 2.205 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 38 G C 0.536 175.414 174.900 -0.035 0.000 0.980 38 G CA 0.205 45.273 45.100 -0.053 0.000 0.632 38 G HN 0.624 nan 8.290 nan 0.000 0.533 39 R N -0.402 120.104 120.500 0.010 0.000 2.582 39 R HA 0.280 4.620 4.340 -0.000 0.000 0.453 39 R C 1.221 177.541 176.300 0.032 0.000 0.969 39 R CA 0.356 56.473 56.100 0.028 0.000 1.113 39 R CB 0.143 30.471 30.300 0.046 0.000 1.507 39 R HN 0.381 nan 8.270 nan 0.000 0.587 40 E N 1.006 121.231 120.200 0.041 0.000 2.065 40 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 40 E C 1.615 178.209 176.600 -0.010 0.000 1.016 40 E CA 1.387 57.814 56.400 0.045 0.000 0.818 40 E CB -0.154 29.613 29.700 0.111 0.000 0.749 40 E HN 0.227 nan 8.360 nan 0.000 0.453 41 L N 0.936 122.117 121.223 -0.070 0.000 2.353 41 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 41 L C 2.275 179.135 176.870 -0.016 0.000 1.133 41 L CA 1.135 55.910 54.840 -0.107 0.000 0.798 41 L CB -0.664 41.294 42.059 -0.169 0.000 0.922 41 L HN 0.216 nan 8.230 nan 0.000 0.445 42 S N -1.007 114.707 115.700 0.024 0.000 2.414 42 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 42 S C 1.829 176.497 174.600 0.113 0.000 1.022 42 S CA 0.689 58.930 58.200 0.069 0.000 0.958 42 S CB -0.473 62.767 63.200 0.068 0.000 0.797 42 S HN 0.183 nan 8.310 nan 0.000 0.493 43 V N 1.678 121.639 119.914 0.079 0.000 2.548 43 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 43 V C 2.598 178.767 176.094 0.125 0.000 1.055 43 V CA 1.128 63.485 62.300 0.095 0.000 1.065 43 V CB -0.760 31.093 31.823 0.050 0.000 0.681 43 V HN 0.414 nan 8.190 nan 0.000 0.462 44 V N 0.600 120.556 119.914 0.070 0.000 2.295 44 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 44 V C 2.729 178.862 176.094 0.067 0.000 1.049 44 V CA 2.201 64.530 62.300 0.049 0.000 1.024 44 V CB -1.008 30.802 31.823 -0.021 0.000 0.648 44 V HN 0.559 nan 8.190 nan 0.000 0.447 45 A N -1.301 121.563 122.820 0.073 0.000 1.873 45 A HA -0.247 4.072 4.320 -0.000 0.000 0.215 45 A C 2.144 179.812 177.584 0.140 0.000 1.186 45 A CA 1.900 53.978 52.037 0.069 0.000 0.616 45 A CB -0.838 18.204 19.000 0.070 0.000 0.823 45 A HN 0.601 nan 8.150 nan 0.000 0.442 46 Y N 0.337 120.703 120.300 0.110 0.000 2.114 46 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 46 Y C 2.114 178.102 175.900 0.146 0.000 1.165 46 Y CA 2.204 60.408 58.100 0.174 0.000 1.148 46 Y CB -0.196 38.325 38.460 0.102 0.000 0.972 46 Y HN 0.247 nan 8.280 nan 0.000 0.504 47 L N -0.560 120.859 121.223 0.326 0.000 2.007 47 L HA -0.237 4.103 4.340 -0.000 0.000 0.205 47 L C 2.637 179.565 176.870 0.097 0.000 1.073 47 L CA 1.719 56.689 54.840 0.217 0.000 0.744 47 L CB -0.694 41.468 42.059 0.172 0.000 0.898 47 L HN 0.241 nan 8.230 nan 0.000 0.435 48 Q N -0.351 119.481 119.800 0.054 0.000 2.061 48 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 48 Q C 2.026 177.979 176.000 -0.079 0.000 0.984 48 Q CA 1.625 57.425 55.803 -0.005 0.000 0.846 48 Q CB 0.220 28.952 28.738 -0.010 0.000 0.902 48 Q HN 0.381 nan 8.270 nan 0.000 0.421 49 E N -1.230 118.866 120.200 -0.173 0.000 2.318 49 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 49 E C 1.482 177.706 176.600 -0.625 0.000 0.998 49 E CA 0.836 56.986 56.400 -0.417 0.000 0.859 49 E CB 0.254 29.607 29.700 -0.579 0.000 0.812 49 E HN 0.540 nan 8.360 nan 0.000 0.492 50 H N -0.991 118.034 119.070 -0.076 0.000 2.258 50 H HA 0.196 4.752 4.556 -0.000 0.000 0.250 50 H C 2.251 177.552 175.328 -0.046 0.000 0.908 50 H CA 0.407 56.391 56.048 -0.107 0.000 1.096 50 H CB 0.189 29.794 29.762 -0.262 0.000 1.422 50 H HN -0.100 nan 8.280 nan 0.000 0.469 51 V N 1.928 121.907 119.914 0.107 0.000 2.283 51 V HA -0.142 3.977 4.120 -0.000 0.000 0.243 51 V C 2.866 179.030 176.094 0.116 0.000 1.039 51 V CA 1.674 64.061 62.300 0.145 0.000 1.016 51 V CB -1.007 30.946 31.823 0.217 0.000 0.650 51 V HN 0.418 nan 8.190 nan 0.000 0.449 52 A N 0.782 123.653 122.820 0.086 0.000 1.884 52 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 52 A C 0.597 178.206 177.584 0.041 0.000 1.197 52 A CA 2.533 54.606 52.037 0.060 0.000 0.637 52 A CB -2.115 16.910 19.000 0.042 0.000 0.827 52 A HN 0.530 nan 8.150 nan 0.000 0.450 53 P HA -0.130 nan 4.420 nan 0.000 0.217 53 P C 1.385 178.705 177.300 0.034 0.000 1.148 53 P CA 1.460 64.572 63.100 0.020 0.000 0.828 53 P CB -0.278 31.427 31.700 0.008 0.000 0.783 54 C N -1.884 117.456 119.300 0.067 0.000 2.464 54 C HA 0.041 4.501 4.460 -0.000 0.000 0.278 54 C C 2.595 177.581 174.990 -0.007 0.000 1.375 54 C CA 0.325 59.391 59.018 0.080 0.000 1.761 54 C CB -1.727 26.152 27.740 0.233 0.000 1.944 54 C HN 0.210 nan 8.230 nan 0.000 0.509 55 L N 0.690 121.917 121.223 0.006 0.000 2.217 55 L HA 0.018 4.357 4.340 -0.000 0.000 0.211 55 L C 0.770 177.619 176.870 -0.036 0.000 1.107 55 L CA 0.526 55.347 54.840 -0.031 0.000 0.783 55 L CB -0.496 41.571 42.059 0.014 0.000 0.919 55 L HN 0.232 nan 8.230 nan 0.000 0.442 56 I N 1.502 122.062 120.570 -0.016 0.000 2.828 56 I HA -0.045 4.125 4.170 -0.000 0.000 0.292 56 I C 1.504 177.604 176.117 -0.028 0.000 1.206 56 I CA 1.300 62.591 61.300 -0.015 0.000 1.420 56 I CB -0.661 37.336 38.000 -0.006 0.000 1.368 56 I HN 0.422 nan 8.210 nan 0.000 0.556 57 G N 5.583 114.366 108.800 -0.027 0.000 2.217 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 57 G C 0.424 175.295 174.900 -0.048 0.000 0.990 57 G CA -0.163 44.918 45.100 -0.033 0.000 0.627 57 G HN 0.489 nan 8.290 nan 0.000 0.522 58 M N 0.979 120.538 119.600 -0.068 0.000 2.228 58 M HA 0.328 4.807 4.480 -0.000 0.000 0.326 58 M C 0.140 176.402 176.300 -0.063 0.000 1.122 58 M CA -0.342 54.905 55.300 -0.089 0.000 1.161 58 M CB 0.463 32.980 32.600 -0.138 0.000 1.437 58 M HN 0.131 nan 8.290 nan 0.000 0.465 59 D N 3.517 123.879 120.400 -0.063 0.000 2.344 59 D HA 0.125 4.765 4.640 -0.000 0.000 0.253 59 D C -1.581 174.684 176.300 -0.059 0.000 1.255 59 D CA -2.009 51.960 54.000 -0.052 0.000 0.894 59 D CB 0.888 41.660 40.800 -0.048 0.000 1.067 59 D HN 0.249 nan 8.370 nan 0.000 0.492 60 P HA -0.140 nan 4.420 nan 0.000 0.223 60 P C 0.900 178.143 177.300 -0.094 0.000 1.144 60 P CA 0.708 63.772 63.100 -0.060 0.000 0.783 60 P CB 0.364 32.040 31.700 -0.040 0.000 0.771 61 R N -0.090 120.355 120.500 -0.093 0.000 2.189 61 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 61 R C 1.338 177.554 176.300 -0.140 0.000 1.074 61 R CA 0.394 56.421 56.100 -0.122 0.000 0.991 61 R CB -0.273 29.974 30.300 -0.089 0.000 0.883 61 R HN 0.215 nan 8.270 nan 0.000 0.457 62 R N 1.491 121.930 120.500 -0.102 0.000 4.138 62 R HA 0.146 4.486 4.340 -0.000 0.000 0.206 62 R C 0.859 177.111 176.300 -0.080 0.000 1.667 62 R CA -0.118 55.935 56.100 -0.079 0.000 1.481 62 R CB -0.075 30.199 30.300 -0.043 0.000 1.388 62 R HN 0.216 nan 8.270 nan 0.000 0.776 63 I N 0.540 121.008 120.570 -0.171 0.000 2.163 63 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 63 I C 2.401 178.522 176.117 0.006 0.000 1.085 63 I CA 1.388 62.575 61.300 -0.188 0.000 1.347 63 I CB -0.066 37.591 38.000 -0.572 0.000 1.044 63 I HN 0.378 nan 8.210 nan 0.000 0.408 64 E N 1.358 121.565 120.200 0.011 0.000 2.051 64 E HA -0.280 4.069 4.350 -0.000 0.000 0.192 64 E C 1.687 178.407 176.600 0.200 0.000 0.991 64 E CA 1.880 58.349 56.400 0.114 0.000 0.799 64 E CB -0.196 29.542 29.700 0.062 0.000 0.748 64 E HN 0.418 nan 8.360 nan 0.000 0.449 65 D N -0.515 119.962 120.400 0.129 0.000 2.104 65 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 65 D C 1.909 178.333 176.300 0.205 0.000 0.994 65 D CA 1.686 55.776 54.000 0.151 0.000 0.830 65 D CB -0.150 40.697 40.800 0.079 0.000 0.959 65 D HN 0.311 nan 8.370 nan 0.000 0.452 66 I N -0.694 119.970 120.570 0.156 0.000 2.315 66 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 66 I C 1.976 178.258 176.117 0.274 0.000 1.117 66 I CA 0.710 62.108 61.300 0.164 0.000 1.404 66 I CB -0.334 37.709 38.000 0.072 0.000 1.071 66 I HN 0.284 nan 8.210 nan 0.000 0.419 67 W N 1.785 123.166 121.300 0.136 0.000 2.333 67 W HA -0.253 4.407 4.660 -0.000 0.000 0.316 67 W C 2.710 179.358 176.519 0.215 0.000 1.215 67 W CA 1.435 58.878 57.345 0.163 0.000 1.278 67 W CB -0.099 29.440 29.460 0.132 0.000 1.154 67 W HN 0.058 nan 8.180 nan 0.000 0.486 68 Q N -0.710 119.448 119.800 0.596 0.000 2.096 68 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 68 Q C 1.952 178.117 176.000 0.276 0.000 0.982 68 Q CA 2.060 58.153 55.803 0.483 0.000 0.850 68 Q CB -1.476 27.505 28.738 0.405 0.000 0.901 68 Q HN 0.605 nan 8.270 nan 0.000 0.422 69 Y N 1.080 121.459 120.300 0.132 0.000 2.097 69 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 69 Y C 2.240 178.153 175.900 0.021 0.000 1.152 69 Y CA 1.530 59.671 58.100 0.069 0.000 1.136 69 Y CB -0.138 38.359 38.460 0.061 0.000 0.975 69 Y HN -0.135 nan 8.280 nan 0.000 0.498 70 V N -0.405 119.605 119.914 0.160 0.000 2.453 70 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 70 V C 1.949 177.970 176.094 -0.122 0.000 1.048 70 V CA 2.015 64.331 62.300 0.026 0.000 1.049 70 V CB -1.050 30.810 31.823 0.062 0.000 0.672 70 V HN 0.572 nan 8.190 nan 0.000 0.457 71 Y N 1.561 121.647 120.300 -0.357 0.000 2.109 71 Y HA -0.176 4.373 4.550 -0.000 0.000 0.285 71 Y C 2.744 178.522 175.900 -0.203 0.000 1.131 71 Y CA 1.799 59.642 58.100 -0.429 0.000 1.121 71 Y CB -0.192 37.771 38.460 -0.829 0.000 0.987 71 Y HN 0.066 nan 8.280 nan 0.000 0.495 72 R N -0.574 119.837 120.500 -0.149 0.000 2.073 72 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 72 R C 2.554 178.718 176.300 -0.226 0.000 1.120 72 R CA 0.978 56.967 56.100 -0.185 0.000 0.967 72 R CB -0.974 29.338 30.300 0.020 0.000 0.862 72 R HN 0.486 nan 8.270 nan 0.000 0.436 73 G N 1.201 109.840 108.800 -0.269 0.000 2.479 73 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.220 73 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.220 73 G C 1.518 176.266 174.900 -0.253 0.000 1.115 73 G CA 0.780 45.664 45.100 -0.359 0.000 0.757 73 G HN 0.401 nan 8.290 nan 0.000 0.560 74 A N -1.229 121.469 122.820 -0.204 0.000 2.067 74 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 74 A C 1.522 179.037 177.584 -0.114 0.000 1.158 74 A CA 1.744 53.725 52.037 -0.094 0.000 0.661 74 A CB -0.314 18.678 19.000 -0.014 0.000 0.801 74 A HN 0.915 nan 8.150 nan 0.000 0.452 75 Y N -3.152 116.906 120.300 -0.404 0.000 2.760 75 Y HA -0.320 4.229 4.550 -0.000 0.000 0.484 75 Y C -0.222 175.324 175.900 -0.590 0.000 1.172 75 Y CA 1.763 59.506 58.100 -0.595 0.000 2.808 75 Y CB -1.620 36.314 38.460 -0.877 0.000 0.948 75 Y HN 0.420 nan 8.280 nan 0.000 0.551 76 W N 5.106 126.314 121.300 -0.152 0.000 2.433 76 W HA 0.559 5.218 4.660 -0.000 0.000 0.331 76 W C 0.456 176.844 176.519 -0.219 0.000 1.110 76 W CA -0.456 56.771 57.345 -0.198 0.000 1.450 76 W CB 0.256 29.674 29.460 -0.070 0.000 1.348 76 W HN -0.059 nan 8.180 nan 0.000 0.415 77 R N 2.906 123.308 120.500 -0.163 0.000 2.528 77 R HA 0.714 5.053 4.340 -0.000 0.000 0.271 77 R C 0.370 176.618 176.300 -0.087 0.000 1.056 77 R CA -0.914 55.019 56.100 -0.278 0.000 1.117 77 R CB 0.776 30.804 30.300 -0.454 0.000 1.085 77 R HN 0.522 nan 8.270 nan 0.000 0.530 78 R N -0.606 119.881 120.500 -0.022 0.000 3.936 78 R HA -0.153 4.187 4.340 -0.000 0.000 0.451 78 R C -0.260 176.066 176.300 0.044 0.000 0.241 78 R CA 0.654 56.821 56.100 0.112 0.000 1.423 78 R CB -1.314 29.075 30.300 0.148 0.000 1.085 78 R HN 1.101 nan 8.270 nan 0.000 0.524 79 G N -0.961 107.871 108.800 0.053 0.000 2.674 79 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 79 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 79 G C -2.044 172.859 174.900 0.004 0.000 1.195 79 G CA -0.449 44.663 45.100 0.020 0.000 0.776 79 G HN 0.410 nan 8.290 nan 0.000 0.654 80 P HA -0.074 nan 4.420 nan 0.000 0.217 80 P C 1.969 179.247 177.300 -0.037 0.000 1.150 80 P CA 1.806 64.911 63.100 0.009 0.000 0.832 80 P CB 0.151 31.865 31.700 0.024 0.000 0.787 81 V N 0.358 120.227 119.914 -0.075 0.000 2.323 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 81 V C 2.700 178.564 176.094 -0.384 0.000 1.041 81 V CA 2.519 64.727 62.300 -0.154 0.000 1.025 81 V CB -1.980 29.784 31.823 -0.098 0.000 0.656 81 V HN 0.148 nan 8.190 nan 0.000 0.451 82 T N 0.369 114.666 114.554 -0.428 0.000 2.652 82 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 82 T C 1.940 176.446 174.700 -0.324 0.000 1.039 82 T CA 1.739 63.489 62.100 -0.583 0.000 1.153 82 T CB -0.323 68.405 68.868 -0.233 0.000 0.863 82 T HN 0.185 nan 8.240 nan 0.000 0.428 83 M N 0.576 120.094 119.600 -0.136 0.000 2.296 83 M HA 0.112 4.592 4.480 -0.000 0.000 0.265 83 M C 2.259 178.547 176.300 -0.019 0.000 1.064 83 M CA 1.130 56.408 55.300 -0.037 0.000 1.109 83 M CB -1.071 31.556 32.600 0.044 0.000 1.396 83 M HN 0.032 nan 8.290 nan 0.000 0.430 84 R N 0.595 121.066 120.500 -0.047 0.000 2.092 84 R HA 0.038 4.377 4.340 -0.000 0.000 0.231 84 R C 2.267 178.566 176.300 -0.001 0.000 1.119 84 R CA 1.695 57.795 56.100 -0.001 0.000 0.970 84 R CB -0.743 29.556 30.300 -0.001 0.000 0.864 84 R HN 0.390 nan 8.270 nan 0.000 0.440 85 A N 0.203 122.975 122.820 -0.081 0.000 1.898 85 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 85 A C 2.168 179.774 177.584 0.037 0.000 1.181 85 A CA 1.342 53.371 52.037 -0.013 0.000 0.620 85 A CB -0.523 18.438 19.000 -0.065 0.000 0.819 85 A HN 0.275 nan 8.150 nan 0.000 0.442 86 I N -0.292 120.269 120.570 -0.015 0.000 2.252 86 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 86 I C 2.978 179.157 176.117 0.103 0.000 1.102 86 I CA 1.010 62.302 61.300 -0.013 0.000 1.385 86 I CB -0.401 37.499 38.000 -0.166 0.000 1.064 86 I HN 0.366 nan 8.210 nan 0.000 0.414 87 A N 0.902 123.799 122.820 0.128 0.000 1.902 87 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 87 A C 2.560 180.252 177.584 0.180 0.000 1.181 87 A CA 1.924 54.074 52.037 0.188 0.000 0.623 87 A CB -0.793 18.295 19.000 0.147 0.000 0.818 87 A HN 0.438 nan 8.150 nan 0.000 0.443 88 A N -0.545 122.359 122.820 0.141 0.000 1.877 88 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 88 A C 2.248 179.934 177.584 0.170 0.000 1.186 88 A CA 1.870 53.995 52.037 0.147 0.000 0.620 88 A CB -1.022 18.054 19.000 0.127 0.000 0.822 88 A HN 0.408 nan 8.150 nan 0.000 0.443 89 V N 0.385 120.395 119.914 0.159 0.000 2.295 89 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 89 V C 2.340 178.549 176.094 0.192 0.000 1.049 89 V CA 2.572 64.966 62.300 0.157 0.000 1.024 89 V CB -0.900 31.005 31.823 0.136 0.000 0.648 89 V HN 0.696 nan 8.190 nan 0.000 0.447 90 D N -0.660 119.894 120.400 0.258 0.000 2.104 90 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 90 D C 2.215 178.748 176.300 0.388 0.000 0.994 90 D CA 1.648 55.860 54.000 0.353 0.000 0.830 90 D CB -0.135 40.967 40.800 0.503 0.000 0.959 90 D HN 0.326 nan 8.370 nan 0.000 0.452 91 M N -0.159 119.643 119.600 0.338 0.000 2.080 91 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 91 M C 2.301 178.820 176.300 0.364 0.000 1.068 91 M CA 1.613 57.127 55.300 0.357 0.000 1.109 91 M CB -0.220 32.533 32.600 0.255 0.000 1.342 91 M HN 0.122 nan 8.290 nan 0.000 0.405 92 A N 0.277 123.262 122.820 0.275 0.000 1.902 92 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 92 A C 2.045 179.712 177.584 0.139 0.000 1.181 92 A CA 1.380 53.549 52.037 0.221 0.000 0.623 92 A CB -0.886 18.224 19.000 0.185 0.000 0.818 92 A HN 0.476 nan 8.150 nan 0.000 0.443 93 L N -3.010 118.273 121.223 0.100 0.000 2.109 93 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 93 L C 2.554 179.368 176.870 -0.094 0.000 1.086 93 L CA 1.024 55.844 54.840 -0.034 0.000 0.760 93 L CB -0.492 41.500 42.059 -0.110 0.000 0.910 93 L HN 0.592 nan 8.230 nan 0.000 0.437 94 W N 0.713 122.049 121.300 0.060 0.000 2.402 94 W HA -0.193 4.467 4.660 -0.000 0.000 0.286 94 W C 2.363 178.866 176.519 -0.027 0.000 1.221 94 W CA 1.056 58.414 57.345 0.022 0.000 1.257 94 W CB -0.116 29.373 29.460 0.049 0.000 1.120 94 W HN 0.211 nan 8.180 nan 0.000 0.551 95 D N 0.404 120.914 120.400 0.184 0.000 2.097 95 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 95 D C 1.898 178.145 176.300 -0.089 0.000 0.989 95 D CA 1.636 55.591 54.000 -0.076 0.000 0.827 95 D CB -0.343 40.303 40.800 -0.256 0.000 0.966 95 D HN 0.088 nan 8.370 nan 0.000 0.456 96 I N -0.261 120.280 120.570 -0.048 0.000 2.226 96 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 96 I C 2.326 178.401 176.117 -0.071 0.000 1.100 96 I CA 0.973 62.231 61.300 -0.070 0.000 1.374 96 I CB -0.225 37.747 38.000 -0.047 0.000 1.057 96 I HN 0.008 nan 8.210 nan 0.000 0.413 97 K N 1.623 121.983 120.400 -0.066 0.000 2.057 97 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 97 K C 2.039 178.631 176.600 -0.014 0.000 1.049 97 K CA 1.790 58.037 56.287 -0.067 0.000 0.931 97 K CB -0.318 32.099 32.500 -0.138 0.000 0.714 97 K HN 0.270 nan 8.250 nan 0.000 0.440 98 A N 0.650 123.482 122.820 0.020 0.000 1.969 98 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 98 A C 1.900 179.449 177.584 -0.058 0.000 1.169 98 A CA 1.591 53.619 52.037 -0.016 0.000 0.635 98 A CB -0.366 18.608 19.000 -0.042 0.000 0.810 98 A HN 0.342 nan 8.150 nan 0.000 0.445 99 K N -0.813 119.540 120.400 -0.079 0.000 2.025 99 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 99 K C 2.038 178.595 176.600 -0.072 0.000 1.049 99 K CA 1.605 57.836 56.287 -0.092 0.000 0.933 99 K CB -0.282 32.136 32.500 -0.136 0.000 0.714 99 K HN 0.469 nan 8.250 nan 0.000 0.438 100 M N 0.274 119.834 119.600 -0.067 0.000 2.213 100 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 100 M C 2.161 178.435 176.300 -0.043 0.000 1.062 100 M CA 1.374 56.641 55.300 -0.054 0.000 1.105 100 M CB -0.182 32.386 32.600 -0.054 0.000 1.385 100 M HN 0.175 nan 8.290 nan 0.000 0.417 101 A N -0.267 122.529 122.820 -0.041 0.000 2.169 101 A HA 0.313 4.633 4.320 -0.000 0.000 0.212 101 A C 1.661 179.223 177.584 -0.038 0.000 1.153 101 A CA 0.822 52.838 52.037 -0.034 0.000 0.756 101 A CB -0.756 18.228 19.000 -0.028 0.000 0.813 101 A HN 0.624 nan 8.150 nan 0.000 0.471 102 G N -1.194 107.581 108.800 -0.043 0.000 2.221 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.265 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.265 102 G C -0.026 174.849 174.900 -0.043 0.000 1.041 102 G CA 0.859 45.936 45.100 -0.039 0.000 0.807 102 G HN 0.498 nan 8.290 nan 0.000 0.502 103 M N 0.072 119.636 119.600 -0.061 0.000 2.619 103 M HA 0.508 4.988 4.480 -0.000 0.000 0.297 103 M C -2.514 173.715 176.300 -0.118 0.000 1.229 103 M CA -2.359 52.887 55.300 -0.091 0.000 0.860 103 M CB 2.806 35.335 32.600 -0.118 0.000 1.741 103 M HN -0.083 nan 8.290 nan 0.000 0.462 104 P HA 0.045 nan 4.420 nan 0.000 0.275 104 P C 0.421 177.541 177.300 -0.299 0.000 1.228 104 P CA -0.377 62.652 63.100 -0.117 0.000 0.786 104 P CB 0.965 32.690 31.700 0.042 0.000 0.927 105 L N 4.225 125.172 121.223 -0.461 0.000 2.051 105 L HA -0.253 4.086 4.340 -0.000 0.000 0.214 105 L C 2.559 179.320 176.870 -0.182 0.000 1.076 105 L CA 2.123 56.731 54.840 -0.386 0.000 0.758 105 L CB -2.045 39.685 42.059 -0.549 0.000 0.890 105 L HN 0.474 nan 8.230 nan 0.000 0.433 106 Y N -1.562 118.813 120.300 0.126 0.000 2.315 106 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 106 Y C 2.192 178.116 175.900 0.041 0.000 1.154 106 Y CA 1.323 59.513 58.100 0.150 0.000 1.229 106 Y CB -1.186 37.433 38.460 0.264 0.000 0.980 106 Y HN 0.283 nan 8.280 nan 0.000 0.540 107 Q N 0.466 119.971 119.800 -0.491 0.000 2.119 107 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 107 Q C 2.188 178.099 176.000 -0.148 0.000 0.972 107 Q CA 1.335 56.958 55.803 -0.299 0.000 0.847 107 Q CB -0.335 28.181 28.738 -0.370 0.000 0.903 107 Q HN 0.544 nan 8.270 nan 0.000 0.433 108 L N 0.112 121.238 121.223 -0.161 0.000 2.156 108 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 108 L C 2.201 178.927 176.870 -0.239 0.000 1.095 108 L CA 1.041 55.812 54.840 -0.116 0.000 0.770 108 L CB -0.518 41.540 42.059 -0.003 0.000 0.914 108 L HN 0.133 nan 8.230 nan 0.000 0.439 109 L N -1.226 119.756 121.223 -0.401 0.000 2.376 109 L HA 0.080 4.419 4.340 -0.000 0.000 0.219 109 L C 1.447 177.743 176.870 -0.956 0.000 1.133 109 L CA 0.947 55.291 54.840 -0.826 0.000 0.816 109 L CB -0.508 40.968 42.059 -0.972 0.000 0.933 109 L HN 0.508 nan 8.230 nan 0.000 0.449 110 G N -1.315 107.252 108.800 -0.389 0.000 2.507 110 G HA2 0.195 4.155 3.960 -0.000 0.000 0.205 110 G HA3 0.195 4.155 3.960 -0.000 0.000 0.205 110 G C 0.440 175.467 174.900 0.211 0.000 0.996 110 G CA -0.339 44.721 45.100 -0.065 0.000 0.776 110 G HN 0.655 nan 8.290 nan 0.000 0.532 111 G N -0.226 108.717 108.800 0.237 0.000 2.707 111 G HA2 0.311 4.271 3.960 -0.000 0.000 0.686 111 G HA3 0.311 4.271 3.960 -0.000 0.000 0.686 111 G C -0.040 175.112 174.900 0.419 0.000 1.315 111 G CA 0.325 45.630 45.100 0.342 0.000 0.832 111 G HN 1.696 nan 8.290 nan 0.000 0.573 112 R N -0.555 120.133 120.500 0.314 0.000 2.490 112 R HA 0.693 5.033 4.340 -0.000 0.000 0.280 112 R C 0.754 177.039 176.300 -0.024 0.000 1.077 112 R CA 0.171 56.276 56.100 0.009 0.000 1.065 112 R CB 1.200 31.354 30.300 -0.244 0.000 1.003 112 R HN 0.349 nan 8.270 nan 0.000 0.470 113 S N 1.883 117.507 115.700 -0.127 0.000 2.523 113 S HA 0.094 4.563 4.470 -0.000 0.000 0.217 113 S C -0.060 174.445 174.600 -0.159 0.000 0.996 113 S CA -0.294 57.817 58.200 -0.148 0.000 0.921 113 S CB -0.102 62.953 63.200 -0.242 0.000 0.829 113 S HN 0.763 nan 8.310 nan 0.000 0.495 114 R N -0.274 120.104 120.500 -0.203 0.000 2.733 114 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 114 R C -1.192 174.977 176.300 -0.219 0.000 1.029 114 R CA -0.746 55.234 56.100 -0.201 0.000 0.888 114 R CB 0.390 30.536 30.300 -0.256 0.000 1.251 114 R HN -0.202 nan 8.270 nan 0.000 0.464 115 D N 0.432 120.732 120.400 -0.167 0.000 2.278 115 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 115 D C 0.800 176.965 176.300 -0.226 0.000 1.020 115 D CA 1.252 55.187 54.000 -0.107 0.000 0.922 115 D CB -0.362 40.449 40.800 0.018 0.000 1.051 115 D HN 0.587 nan 8.370 nan 0.000 0.452 116 G N 0.330 108.939 108.800 -0.319 0.000 2.437 116 G HA2 0.485 4.445 3.960 -0.000 0.000 0.319 116 G HA3 0.485 4.445 3.960 -0.000 0.000 0.319 116 G C -0.394 174.080 174.900 -0.710 0.000 1.158 116 G CA -0.342 44.247 45.100 -0.852 0.000 0.899 116 G HN 0.026 nan 8.290 nan 0.000 0.502 117 I N 1.688 121.756 120.570 -0.837 0.000 2.328 117 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 117 I C 0.470 176.390 176.117 -0.328 0.000 1.012 117 I CA -0.834 60.098 61.300 -0.613 0.000 1.195 117 I CB 1.095 38.724 38.000 -0.618 0.000 1.350 117 I HN 0.517 nan 8.210 nan 0.000 0.464 118 M N 8.044 127.620 119.600 -0.041 0.000 2.238 118 M HA 0.312 4.792 4.480 -0.000 0.000 0.350 118 M C -0.323 176.015 176.300 0.064 0.000 1.321 118 M CA 0.209 55.514 55.300 0.009 0.000 1.097 118 M CB 0.559 33.205 32.600 0.077 0.000 1.713 118 M HN 0.499 nan 8.290 nan 0.000 0.455 119 V N 3.474 123.399 119.914 0.019 0.000 3.158 119 V HA 0.800 4.920 4.120 -0.000 0.000 0.315 119 V C -1.466 174.741 176.094 0.187 0.000 1.148 119 V CA -0.849 61.498 62.300 0.079 0.000 1.042 119 V CB 1.771 33.673 31.823 0.132 0.000 1.101 119 V HN 0.901 nan 8.190 nan 0.000 0.448 120 Y N -0.516 119.876 120.300 0.153 0.000 2.512 120 Y HA 0.982 5.532 4.550 -0.000 0.000 0.348 120 Y C 0.058 176.086 175.900 0.213 0.000 0.990 120 Y CA -0.582 57.583 58.100 0.108 0.000 1.033 120 Y CB 1.403 39.716 38.460 -0.245 0.000 1.259 120 Y HN 1.036 nan 8.280 nan 0.000 0.461 121 G N 0.515 109.400 108.800 0.142 0.000 2.552 121 G HA2 0.452 4.412 3.960 -0.000 0.000 0.318 121 G HA3 0.452 4.412 3.960 -0.000 0.000 0.318 121 G C -1.783 172.893 174.900 -0.374 0.000 1.240 121 G CA -0.998 43.929 45.100 -0.289 0.000 1.002 121 G HN 0.746 nan 8.290 nan 0.000 0.493 122 H N -0.348 118.268 119.070 -0.758 0.000 2.673 122 H HA 0.580 5.136 4.556 -0.000 0.000 0.293 122 H C 0.240 175.187 175.328 -0.636 0.000 1.065 122 H CA -0.310 55.445 56.048 -0.489 0.000 1.236 122 H CB 1.094 30.736 29.762 -0.201 0.000 1.389 122 H HN 0.605 nan 8.280 nan 0.000 0.481 123 A N 4.422 126.942 122.820 -0.501 0.000 2.252 123 A HA 0.416 4.736 4.320 -0.000 0.000 0.309 123 A C -0.144 177.398 177.584 -0.069 0.000 1.285 123 A CA -0.702 51.195 52.037 -0.233 0.000 0.900 123 A CB 0.086 18.966 19.000 -0.200 0.000 1.157 123 A HN 0.696 nan 8.150 nan 0.000 0.536 124 N N 0.953 119.664 118.700 0.019 0.000 2.381 124 N HA 0.780 5.520 4.740 -0.000 0.000 0.294 124 N C -0.255 175.282 175.510 0.045 0.000 1.216 124 N CA -0.248 52.825 53.050 0.038 0.000 0.803 124 N CB 2.410 40.932 38.487 0.059 0.000 1.372 124 N HN 0.830 nan 8.380 nan 0.000 0.500 125 G N -1.177 107.654 108.800 0.051 0.000 2.667 125 G HA2 0.244 4.204 3.960 -0.000 0.000 0.294 125 G HA3 0.244 4.204 3.960 -0.000 0.000 0.294 125 G C 0.186 175.125 174.900 0.064 0.000 1.467 125 G CA -0.463 44.666 45.100 0.049 0.000 0.852 125 G HN 0.417 nan 8.290 nan 0.000 0.521 126 S N -0.772 114.960 115.700 0.054 0.000 2.489 126 S HA 0.182 4.652 4.470 -0.000 0.000 0.228 126 S C 0.543 175.183 174.600 0.067 0.000 0.995 126 S CA 1.421 59.653 58.200 0.053 0.000 0.934 126 S CB -0.253 62.967 63.200 0.033 0.000 0.771 126 S HN 0.997 nan 8.310 nan 0.000 0.522 127 D N -1.009 119.446 120.400 0.093 0.000 2.643 127 D HA 0.354 4.994 4.640 -0.000 0.000 0.283 127 D C 0.666 177.052 176.300 0.144 0.000 1.242 127 D CA -0.929 53.172 54.000 0.169 0.000 0.863 127 D CB -0.017 40.859 40.800 0.128 0.000 1.382 127 D HN 0.009 nan 8.370 nan 0.000 0.444 128 I N 0.449 121.116 120.570 0.162 0.000 2.151 128 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 128 I C 2.493 178.580 176.117 -0.051 0.000 1.080 128 I CA 2.147 63.416 61.300 -0.051 0.000 1.339 128 I CB -0.452 37.418 38.000 -0.218 0.000 1.039 128 I HN 0.608 nan 8.210 nan 0.000 0.409 129 A N 0.113 122.924 122.820 -0.016 0.000 1.883 129 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 129 A C 2.324 179.903 177.584 -0.008 0.000 1.186 129 A CA 2.115 54.139 52.037 -0.023 0.000 0.624 129 A CB -0.730 18.265 19.000 -0.009 0.000 0.822 129 A HN 0.507 nan 8.150 nan 0.000 0.444 130 E N -0.990 119.216 120.200 0.010 0.000 2.077 130 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 130 E C 1.959 178.569 176.600 0.017 0.000 0.989 130 E CA 1.607 58.017 56.400 0.016 0.000 0.800 130 E CB -0.103 29.612 29.700 0.024 0.000 0.746 130 E HN 0.594 nan 8.360 nan 0.000 0.452 131 T N 0.219 114.776 114.554 0.005 0.000 2.821 131 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 131 T C 1.902 176.592 174.700 -0.017 0.000 1.046 131 T CA 1.039 63.131 62.100 -0.013 0.000 1.139 131 T CB -0.085 68.754 68.868 -0.050 0.000 0.871 131 T HN 0.020 nan 8.240 nan 0.000 0.454 132 V N 1.475 121.375 119.914 -0.024 0.000 2.407 132 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 132 V C 2.530 178.707 176.094 0.137 0.000 1.055 132 V CA 1.776 64.095 62.300 0.031 0.000 1.049 132 V CB -0.526 31.265 31.823 -0.052 0.000 0.662 132 V HN 0.556 nan 8.190 nan 0.000 0.455 133 E N 0.270 120.518 120.200 0.080 0.000 2.072 133 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 133 E C 2.259 178.927 176.600 0.113 0.000 0.985 133 E CA 1.289 57.748 56.400 0.099 0.000 0.801 133 E CB -0.215 29.514 29.700 0.048 0.000 0.750 133 E HN 0.560 nan 8.360 nan 0.000 0.452 134 A N 0.528 123.406 122.820 0.096 0.000 1.933 134 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 134 A C 2.374 180.081 177.584 0.205 0.000 1.175 134 A CA 1.384 53.516 52.037 0.159 0.000 0.628 134 A CB -0.585 18.497 19.000 0.137 0.000 0.814 134 A HN 0.233 nan 8.150 nan 0.000 0.444 135 V N -0.152 119.801 119.914 0.065 0.000 2.358 135 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 135 V C 2.807 178.747 176.094 -0.257 0.000 1.047 135 V CA 1.882 64.131 62.300 -0.085 0.000 1.035 135 V CB -1.386 30.343 31.823 -0.156 0.000 0.658 135 V HN 0.611 nan 8.190 nan 0.000 0.452 136 G N -0.849 107.821 108.800 -0.217 0.000 2.422 136 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 136 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 136 G C 1.426 176.279 174.900 -0.079 0.000 1.146 136 G CA 1.305 46.252 45.100 -0.256 0.000 0.769 136 G HN 0.659 nan 8.290 nan 0.000 0.547 137 H N -0.454 118.575 119.070 -0.067 0.000 2.293 137 H HA -0.090 4.466 4.556 -0.000 0.000 0.300 137 H C 2.220 177.448 175.328 -0.167 0.000 1.082 137 H CA 1.626 57.610 56.048 -0.106 0.000 1.308 137 H CB -0.453 29.230 29.762 -0.133 0.000 1.375 137 H HN 0.385 nan 8.280 nan 0.000 0.495 138 Y N -0.021 120.122 120.300 -0.261 0.000 2.256 138 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 138 Y C 2.661 178.484 175.900 -0.130 0.000 1.155 138 Y CA 1.471 59.373 58.100 -0.329 0.000 1.203 138 Y CB -0.240 37.984 38.460 -0.394 0.000 0.980 138 Y HN 0.260 nan 8.280 nan 0.000 0.530 139 I N -0.370 120.162 120.570 -0.063 0.000 2.315 139 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 139 I C 1.695 177.811 176.117 -0.002 0.000 1.117 139 I CA 1.257 62.526 61.300 -0.052 0.000 1.404 139 I CB -0.302 37.520 38.000 -0.298 0.000 1.071 139 I HN 0.209 nan 8.210 nan 0.000 0.419 140 D N 0.717 121.076 120.400 -0.068 0.000 2.178 140 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 140 D C 2.092 178.376 176.300 -0.026 0.000 0.980 140 D CA 1.271 55.247 54.000 -0.040 0.000 0.842 140 D CB -0.089 40.682 40.800 -0.049 0.000 0.948 140 D HN 0.363 nan 8.370 nan 0.000 0.472 141 M N -0.623 118.939 119.600 -0.063 0.000 2.659 141 M HA 0.112 4.591 4.480 -0.000 0.000 0.243 141 M C 1.032 177.451 176.300 0.199 0.000 1.111 141 M CA 0.559 55.892 55.300 0.054 0.000 1.070 141 M CB 0.439 33.052 32.600 0.021 0.000 1.525 141 M HN 0.057 nan 8.290 nan 0.000 0.517 142 G N 0.160 109.062 108.800 0.170 0.000 2.132 142 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.234 142 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.234 142 G C -0.379 174.611 174.900 0.150 0.000 0.989 142 G CA -0.501 44.678 45.100 0.132 0.000 0.676 142 G HN 0.430 nan 8.290 nan 0.000 0.522 143 Y N 0.514 120.906 120.300 0.152 0.000 2.359 143 Y HA 0.423 4.972 4.550 -0.000 0.000 0.330 143 Y C 1.798 177.772 175.900 0.124 0.000 1.143 143 Y CA 0.357 58.569 58.100 0.186 0.000 1.318 143 Y CB 0.995 39.597 38.460 0.236 0.000 1.234 143 Y HN 0.113 nan 8.280 nan 0.000 0.522 144 K N 2.113 122.635 120.400 0.204 0.000 2.356 144 K HA 0.400 4.720 4.320 -0.000 0.000 0.195 144 K C -0.027 176.664 176.600 0.151 0.000 1.037 144 K CA 0.496 56.861 56.287 0.130 0.000 1.014 144 K CB 0.489 33.043 32.500 0.089 0.000 0.815 144 K HN 0.529 nan 8.250 nan 0.000 0.507 145 A N 1.322 124.255 122.820 0.187 0.000 2.398 145 A HA 0.643 4.963 4.320 -0.000 0.000 0.301 145 A C -1.375 176.253 177.584 0.073 0.000 1.041 145 A CA -0.747 51.329 52.037 0.065 0.000 0.711 145 A CB 0.887 19.783 19.000 -0.173 0.000 1.240 145 A HN 0.073 nan 8.150 nan 0.000 0.420 146 I N 1.113 121.648 120.570 -0.059 0.000 2.533 146 I HA 0.488 4.657 4.170 -0.000 0.000 0.290 146 I C 0.142 176.134 176.117 -0.209 0.000 1.056 146 I CA -0.331 60.880 61.300 -0.148 0.000 1.057 146 I CB 2.084 39.980 38.000 -0.173 0.000 1.240 146 I HN 0.731 nan 8.210 nan 0.000 0.423 147 R N 4.223 124.561 120.500 -0.270 0.000 2.308 147 R HA 0.825 5.165 4.340 -0.000 0.000 0.305 147 R C -0.861 175.341 176.300 -0.163 0.000 1.053 147 R CA -0.428 55.514 56.100 -0.264 0.000 0.957 147 R CB 1.000 31.068 30.300 -0.386 0.000 1.022 147 R HN 0.840 nan 8.270 nan 0.000 0.461 148 A N 5.121 127.951 122.820 0.016 0.000 2.291 148 A HA 0.363 4.682 4.320 -0.000 0.000 0.311 148 A C -1.075 176.597 177.584 0.146 0.000 1.224 148 A CA -0.767 51.258 52.037 -0.021 0.000 0.821 148 A CB 1.425 20.299 19.000 -0.209 0.000 1.172 148 A HN 0.636 nan 8.150 nan 0.000 0.494 149 Q N 0.831 120.677 119.800 0.076 0.000 2.353 149 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 149 Q C -0.763 175.310 176.000 0.122 0.000 1.045 149 Q CA -0.319 55.579 55.803 0.158 0.000 0.811 149 Q CB 2.214 30.992 28.738 0.066 0.000 1.305 149 Q HN 0.684 nan 8.270 nan 0.000 0.447 150 T N -0.085 114.583 114.554 0.191 0.000 2.900 150 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 150 T C -0.345 174.483 174.700 0.213 0.000 1.044 150 T CA -0.405 61.798 62.100 0.172 0.000 0.995 150 T CB 1.380 70.352 68.868 0.175 0.000 1.072 150 T HN 0.659 nan 8.240 nan 0.000 0.473 151 G N 1.634 110.529 108.800 0.159 0.000 2.503 151 G HA2 0.518 4.478 3.960 -0.000 0.000 0.257 151 G HA3 0.518 4.478 3.960 -0.000 0.000 0.257 151 G C -0.610 174.325 174.900 0.057 0.000 1.214 151 G CA -0.368 44.802 45.100 0.117 0.000 0.839 151 G HN 0.755 nan 8.290 nan 0.000 0.559 152 V N 3.854 123.750 119.914 -0.030 0.000 2.370 152 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 152 V C -1.165 174.734 176.094 -0.324 0.000 1.029 152 V CA -1.119 61.011 62.300 -0.284 0.000 0.870 152 V CB 1.776 33.484 31.823 -0.191 0.000 0.984 152 V HN 0.588 nan 8.190 nan 0.000 0.451 153 P HA -0.177 nan 4.420 nan 0.000 0.217 153 P C 1.569 178.743 177.300 -0.210 0.000 1.162 153 P CA 1.759 64.675 63.100 -0.307 0.000 0.901 153 P CB 0.177 31.661 31.700 -0.360 0.000 0.793 154 G N -2.002 106.658 108.800 -0.232 0.000 2.776 154 G HA2 0.044 4.003 3.960 -0.000 0.000 0.209 154 G HA3 0.044 4.003 3.960 -0.000 0.000 0.209 154 G C 0.630 175.440 174.900 -0.151 0.000 1.145 154 G CA 0.176 45.176 45.100 -0.167 0.000 0.791 154 G HN 0.236 nan 8.290 nan 0.000 0.530 174 S N -0.265 115.464 115.700 0.049 0.000 2.392 174 S HA 0.010 4.480 4.470 -0.000 0.000 0.232 174 S C 0.800 175.517 174.600 0.194 0.000 1.041 174 S CA 1.769 60.019 58.200 0.083 0.000 1.026 174 S CB -0.317 62.908 63.200 0.041 0.000 0.845 174 S HN 0.473 nan 8.310 nan 0.000 0.465 175 L N 0.006 121.283 121.223 0.089 0.000 2.341 175 L HA 0.473 4.813 4.340 -0.000 0.000 0.254 175 L C -2.684 174.112 176.870 -0.123 0.000 1.040 175 L CA -2.790 51.998 54.840 -0.085 0.000 0.837 175 L CB 1.749 43.722 42.059 -0.143 0.000 1.425 175 L HN -0.125 nan 8.230 nan 0.000 0.414 176 P HA 0.045 nan 4.420 nan 0.000 0.261 176 P C -0.876 176.339 177.300 -0.141 0.000 1.203 176 P CA 0.269 63.249 63.100 -0.200 0.000 0.767 176 P CB 0.463 32.006 31.700 -0.261 0.000 0.785 177 S N 1.863 117.489 115.700 -0.123 0.000 2.576 177 S HA 0.240 4.710 4.470 -0.000 0.000 0.276 177 S C 0.229 174.776 174.600 -0.088 0.000 1.339 177 S CA -0.522 57.625 58.200 -0.088 0.000 1.039 177 S CB 0.493 63.647 63.200 -0.076 0.000 0.902 177 S HN 0.136 nan 8.310 nan 0.000 0.516 178 V N 2.975 122.869 119.914 -0.034 0.000 2.398 178 V HA 0.542 4.662 4.120 -0.000 0.000 0.286 178 V C 0.512 176.639 176.094 0.055 0.000 1.026 178 V CA -0.736 61.569 62.300 0.007 0.000 0.868 178 V CB 1.302 33.135 31.823 0.016 0.000 0.982 178 V HN 1.026 nan 8.190 nan 0.000 0.443 179 T N 1.722 116.348 114.554 0.119 0.000 2.888 179 T HA 0.777 5.126 4.350 -0.000 0.000 0.284 179 T C 0.189 175.016 174.700 0.211 0.000 1.017 179 T CA -0.330 61.879 62.100 0.182 0.000 1.022 179 T CB 1.814 70.856 68.868 0.290 0.000 1.013 179 T HN 0.875 nan 8.240 nan 0.000 0.465 180 G N 1.095 110.008 108.800 0.189 0.000 2.477 180 G HA2 0.560 4.520 3.960 -0.000 0.000 0.304 180 G HA3 0.560 4.520 3.960 -0.000 0.000 0.304 180 G C -1.533 173.549 174.900 0.302 0.000 1.175 180 G CA -0.928 44.282 45.100 0.183 0.000 0.907 180 G HN 0.822 nan 8.290 nan 0.000 0.509 181 W N 0.762 122.060 121.300 -0.003 0.000 3.372 181 W HA 0.486 5.146 4.660 -0.000 0.000 0.315 181 W C -2.379 174.067 176.519 -0.122 0.000 1.223 181 W CA -0.640 56.682 57.345 -0.039 0.000 1.202 181 W CB 2.332 31.791 29.460 -0.002 0.000 1.367 181 W HN 0.597 nan 8.180 nan 0.000 0.531 182 D N 2.310 122.035 120.400 -1.124 0.000 2.616 182 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 182 D C 0.507 176.120 176.300 -1.144 0.000 1.354 182 D CA -0.123 53.367 54.000 -0.849 0.000 0.970 182 D CB 2.174 42.687 40.800 -0.478 0.000 1.369 182 D HN 0.136 nan 8.370 nan 0.000 0.585 183 T N 1.854 115.978 114.554 -0.715 0.000 2.777 183 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 183 T C 1.795 176.413 174.700 -0.136 0.000 1.040 183 T CA 0.980 62.910 62.100 -0.284 0.000 1.141 183 T CB -0.072 68.852 68.868 0.092 0.000 0.868 183 T HN 0.260 nan 8.240 nan 0.000 0.444 184 R N 1.827 122.244 120.500 -0.138 0.000 2.091 184 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 184 R C 2.056 178.306 176.300 -0.084 0.000 1.136 184 R CA 1.683 57.742 56.100 -0.069 0.000 0.959 184 R CB -0.459 29.797 30.300 -0.073 0.000 0.856 184 R HN 0.347 nan 8.270 nan 0.000 0.437 185 K N -0.333 119.961 120.400 -0.177 0.000 2.057 185 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 185 K C 2.085 178.624 176.600 -0.102 0.000 1.049 185 K CA 1.398 57.591 56.287 -0.157 0.000 0.931 185 K CB -0.228 32.128 32.500 -0.239 0.000 0.714 185 K HN 0.273 nan 8.250 nan 0.000 0.440 186 A N 1.572 124.278 122.820 -0.192 0.000 1.877 186 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 186 A C 2.132 179.830 177.584 0.189 0.000 1.186 186 A CA 1.240 53.278 52.037 0.002 0.000 0.620 186 A CB -0.698 18.264 19.000 -0.063 0.000 0.822 186 A HN 0.157 nan 8.150 nan 0.000 0.443 187 L N -0.151 121.179 121.223 0.178 0.000 2.127 187 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 187 L C 2.090 179.022 176.870 0.104 0.000 1.089 187 L CA 1.206 56.140 54.840 0.157 0.000 0.757 187 L CB -0.606 41.532 42.059 0.132 0.000 0.899 187 L HN 0.400 nan 8.230 nan 0.000 0.434 188 N N -1.265 117.490 118.700 0.092 0.000 2.300 188 N HA -0.161 4.578 4.740 -0.000 0.000 0.179 188 N C 1.663 177.253 175.510 0.134 0.000 1.016 188 N CA 1.021 54.124 53.050 0.088 0.000 0.876 188 N CB -0.098 38.429 38.487 0.067 0.000 0.979 188 N HN 0.305 nan 8.380 nan 0.000 0.432 189 Y N 1.260 121.563 120.300 0.006 0.000 2.262 189 Y HA 0.067 4.617 4.550 -0.000 0.000 0.295 189 Y C 2.221 178.130 175.900 0.015 0.000 1.121 189 Y CA 0.508 58.609 58.100 0.002 0.000 1.144 189 Y CB -0.304 38.151 38.460 -0.007 0.000 1.043 189 Y HN -0.266 nan 8.280 nan 0.000 0.528 190 V N 1.563 121.556 119.914 0.131 0.000 2.282 190 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 190 V C -0.550 175.547 176.094 0.006 0.000 1.057 190 V CA 2.512 64.843 62.300 0.052 0.000 1.032 190 V CB -1.871 30.020 31.823 0.114 0.000 0.645 190 V HN 0.285 nan 8.190 nan 0.000 0.447 191 P HA -0.150 nan 4.420 nan 0.000 0.218 191 P C 1.532 178.778 177.300 -0.090 0.000 1.148 191 P CA 1.366 64.502 63.100 0.060 0.000 0.822 191 P CB -0.080 31.682 31.700 0.103 0.000 0.784 192 K N -1.064 119.232 120.400 -0.173 0.000 2.211 192 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 192 K C 1.880 178.245 176.600 -0.392 0.000 1.050 192 K CA 0.718 56.837 56.287 -0.279 0.000 0.945 192 K CB -0.706 31.615 32.500 -0.298 0.000 0.732 192 K HN 0.089 nan 8.250 nan 0.000 0.451 193 L N 0.466 121.431 121.223 -0.430 0.000 1.994 193 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 193 L C 1.769 178.272 176.870 -0.610 0.000 1.071 193 L CA 1.801 56.328 54.840 -0.521 0.000 0.745 193 L CB -0.586 41.142 42.059 -0.552 0.000 0.892 193 L HN 0.011 nan 8.230 nan 0.000 0.431 194 F N 0.255 119.957 119.950 -0.413 0.000 2.293 194 F HA -0.102 4.424 4.527 -0.000 0.000 0.300 194 F C 2.587 177.876 175.800 -0.851 0.000 1.086 194 F CA 1.450 59.155 58.000 -0.491 0.000 1.375 194 F CB -0.486 38.305 39.000 -0.348 0.000 1.045 194 F HN 0.328 nan 8.300 nan 0.000 0.516 195 E N 0.499 120.108 120.200 -0.985 0.000 2.072 195 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 195 E C 2.084 178.438 176.600 -0.411 0.000 0.985 195 E CA 1.302 57.141 56.400 -0.936 0.000 0.801 195 E CB -0.030 29.352 29.700 -0.530 0.000 0.750 195 E HN 0.249 nan 8.360 nan 0.000 0.452 196 E N 0.676 120.658 120.200 -0.365 0.000 2.106 196 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 196 E C 2.090 178.519 176.600 -0.284 0.000 0.984 196 E CA 0.943 57.176 56.400 -0.278 0.000 0.806 196 E CB -0.245 29.294 29.700 -0.268 0.000 0.750 196 E HN 0.348 nan 8.360 nan 0.000 0.458 197 L N 0.002 121.043 121.223 -0.305 0.000 2.017 197 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 197 L C 2.556 179.319 176.870 -0.178 0.000 1.073 197 L CA 1.155 55.873 54.840 -0.205 0.000 0.745 197 L CB -0.364 41.568 42.059 -0.212 0.000 0.894 197 L HN 0.070 nan 8.230 nan 0.000 0.432 198 R N 0.311 120.664 120.500 -0.246 0.000 2.092 198 R HA -0.142 4.197 4.340 -0.000 0.000 0.231 198 R C 2.122 178.302 176.300 -0.200 0.000 1.119 198 R CA 1.091 56.978 56.100 -0.354 0.000 0.970 198 R CB -0.546 29.410 30.300 -0.575 0.000 0.864 198 R HN 0.378 nan 8.270 nan 0.000 0.440 199 K N 0.187 120.500 120.400 -0.146 0.000 2.148 199 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 199 K C 1.295 177.805 176.600 -0.150 0.000 1.050 199 K CA 1.623 57.858 56.287 -0.087 0.000 0.942 199 K CB 0.141 32.590 32.500 -0.085 0.000 0.724 199 K HN 0.029 nan 8.250 nan 0.000 0.446 200 T N -0.473 113.909 114.554 -0.287 0.000 2.939 200 T HA -0.009 4.341 4.350 -0.000 0.000 0.254 200 T C 0.818 175.198 174.700 -0.533 0.000 1.041 200 T CA 0.866 62.673 62.100 -0.489 0.000 1.142 200 T CB -0.109 68.278 68.868 -0.802 0.000 0.874 200 T HN 0.244 nan 8.240 nan 0.000 0.452 201 Y N 0.864 121.109 120.300 -0.091 0.000 2.444 201 Y HA 0.485 5.035 4.550 -0.000 0.000 0.249 201 Y C 1.579 177.504 175.900 0.041 0.000 1.134 201 Y CA -0.401 57.657 58.100 -0.070 0.000 1.261 201 Y CB -0.072 38.248 38.460 -0.234 0.000 1.143 201 Y HN 0.358 nan 8.280 nan 0.000 0.523 202 G N 0.387 109.244 108.800 0.094 0.000 2.741 202 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.222 202 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.222 202 G C -0.109 174.836 174.900 0.074 0.000 1.364 202 G CA -0.213 44.976 45.100 0.149 0.000 0.866 202 G HN 0.189 nan 8.290 nan 0.000 0.555 203 F N 0.074 120.121 119.950 0.161 0.000 2.641 203 F HA 0.292 4.819 4.527 -0.000 0.000 0.302 203 F C 1.608 177.452 175.800 0.073 0.000 1.098 203 F CA 0.196 58.280 58.000 0.140 0.000 1.318 203 F CB 0.776 39.837 39.000 0.102 0.000 1.035 203 F HN 0.349 nan 8.300 nan 0.000 0.551 204 D N 0.578 121.069 120.400 0.151 0.000 2.881 204 D HA 0.086 4.725 4.640 -0.000 0.000 0.240 204 D C -0.745 175.210 176.300 -0.575 0.000 1.249 204 D CA 0.367 54.273 54.000 -0.156 0.000 0.839 204 D CB -0.405 40.273 40.800 -0.203 0.000 1.042 204 D HN 0.314 nan 8.370 nan 0.000 0.475 205 H N -1.050 117.977 119.070 -0.073 0.000 3.085 205 H HA 0.220 4.776 4.556 -0.000 0.000 0.356 205 H C -0.449 174.800 175.328 -0.131 0.000 1.178 205 H CA -0.734 55.223 56.048 -0.151 0.000 1.214 205 H CB 0.898 30.614 29.762 -0.076 0.000 1.881 205 H HN 0.054 nan 8.280 nan 0.000 0.538 206 H N 2.690 121.820 119.070 0.101 0.000 2.690 206 H HA 0.272 4.828 4.556 -0.000 0.000 0.314 206 H C -0.237 175.074 175.328 -0.029 0.000 1.069 206 H CA -0.027 56.035 56.048 0.023 0.000 1.436 206 H CB 0.654 30.288 29.762 -0.214 0.000 1.462 206 H HN 0.335 nan 8.280 nan 0.000 0.511 207 L N 4.815 126.128 121.223 0.150 0.000 2.341 207 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 207 L C -0.707 176.185 176.870 0.037 0.000 1.005 207 L CA -0.881 54.025 54.840 0.110 0.000 0.818 207 L CB 1.473 43.683 42.059 0.252 0.000 1.259 207 L HN 0.208 nan 8.230 nan 0.000 0.418 208 L N 2.195 123.366 121.223 -0.086 0.000 2.341 208 L HA 0.584 4.924 4.340 -0.000 0.000 0.267 208 L C -0.649 176.265 176.870 0.073 0.000 1.009 208 L CA -0.529 54.175 54.840 -0.227 0.000 0.819 208 L CB 1.685 43.233 42.059 -0.851 0.000 1.323 208 L HN 0.397 nan 8.230 nan 0.000 0.425 209 H N 0.166 119.258 119.070 0.037 0.000 2.679 209 H HA 0.491 5.046 4.556 -0.000 0.000 0.360 209 H C -1.657 173.766 175.328 0.159 0.000 1.105 209 H CA -0.611 55.516 56.048 0.131 0.000 1.196 209 H CB 1.681 31.460 29.762 0.028 0.000 1.636 209 H HN 0.538 nan 8.280 nan 0.000 0.531 210 D N 2.454 122.577 120.400 -0.462 0.000 2.392 210 D HA 0.219 4.859 4.640 -0.000 0.000 0.228 210 D C 1.095 177.195 176.300 -0.332 0.000 1.074 210 D CA -0.001 53.846 54.000 -0.255 0.000 0.838 210 D CB 1.245 41.981 40.800 -0.107 0.000 1.067 210 D HN 0.895 nan 8.370 nan 0.000 0.511 211 G N 2.151 110.879 108.800 -0.120 0.000 2.534 211 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.217 211 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.217 211 G C 0.893 175.775 174.900 -0.030 0.000 1.128 211 G CA 0.094 45.255 45.100 0.103 0.000 0.784 211 G HN 0.866 nan 8.290 nan 0.000 0.542 212 H N 0.850 119.691 119.070 -0.382 0.000 2.626 212 H HA -0.198 4.358 4.556 -0.000 0.000 0.317 212 H C 0.510 175.520 175.328 -0.531 0.000 1.140 212 H CA 1.105 56.809 56.048 -0.573 0.000 1.134 212 H CB -1.523 27.932 29.762 -0.511 0.000 1.486 212 H HN 0.798 nan 8.280 nan 0.000 0.417 213 H N -2.099 116.833 119.070 -0.229 0.000 3.141 213 H HA -0.199 4.356 4.556 -0.000 0.000 0.260 213 H C 1.512 176.662 175.328 -0.297 0.000 1.132 213 H CA 1.178 57.086 56.048 -0.233 0.000 1.171 213 H CB -0.825 28.756 29.762 -0.301 0.000 1.274 213 H HN 0.471 nan 8.280 nan 0.000 0.329 214 R N 0.313 120.635 120.500 -0.297 0.000 2.193 214 R HA 0.073 4.412 4.340 -0.000 0.000 0.213 214 R C 0.495 176.700 176.300 -0.159 0.000 1.055 214 R CA 0.650 56.450 56.100 -0.500 0.000 0.995 214 R CB -0.046 29.394 30.300 -1.434 0.000 0.893 214 R HN 0.341 nan 8.270 nan 0.000 0.459 215 Y N 0.254 120.661 120.300 0.179 0.000 2.453 215 Y HA 0.225 4.775 4.550 -0.000 0.000 0.326 215 Y C 1.265 177.272 175.900 0.177 0.000 1.186 215 Y CA -0.984 57.267 58.100 0.251 0.000 1.200 215 Y CB 0.805 39.362 38.460 0.162 0.000 1.247 215 Y HN -0.128 nan 8.280 nan 0.000 0.482 216 T N -1.807 112.965 114.554 0.364 0.000 2.816 216 T HA 0.220 4.570 4.350 -0.000 0.000 0.282 216 T C -2.113 172.671 174.700 0.140 0.000 0.993 216 T CA -1.858 60.379 62.100 0.228 0.000 0.994 216 T CB 1.245 70.247 68.868 0.224 0.000 1.025 216 T HN 0.319 nan 8.240 nan 0.000 0.529 217 P HA -0.144 nan 4.420 nan 0.000 0.215 217 P C 1.844 179.140 177.300 -0.006 0.000 1.153 217 P CA 0.811 63.912 63.100 0.002 0.000 0.853 217 P CB 0.020 31.732 31.700 0.020 0.000 0.788 218 Q N 0.521 120.332 119.800 0.019 0.000 2.079 218 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 218 Q C 1.824 177.820 176.000 -0.006 0.000 0.974 218 Q CA 1.822 57.615 55.803 -0.017 0.000 0.840 218 Q CB -0.406 28.329 28.738 -0.006 0.000 0.898 218 Q HN 0.358 nan 8.270 nan 0.000 0.430 219 E N 0.067 120.310 120.200 0.071 0.000 2.106 219 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 219 E C 1.921 178.518 176.600 -0.005 0.000 0.984 219 E CA 0.883 57.350 56.400 0.112 0.000 0.806 219 E CB -0.100 29.787 29.700 0.312 0.000 0.750 219 E HN 0.436 nan 8.360 nan 0.000 0.458 220 A N 1.557 124.359 122.820 -0.029 0.000 1.930 220 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 220 A C 2.389 179.872 177.584 -0.167 0.000 1.175 220 A CA 1.446 53.374 52.037 -0.182 0.000 0.627 220 A CB -0.516 18.378 19.000 -0.177 0.000 0.815 220 A HN 0.279 nan 8.150 nan 0.000 0.443 221 A N 0.499 123.253 122.820 -0.112 0.000 1.902 221 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 221 A C 2.015 179.550 177.584 -0.081 0.000 1.181 221 A CA 2.090 54.078 52.037 -0.081 0.000 0.623 221 A CB -0.697 18.257 19.000 -0.077 0.000 0.818 221 A HN 0.585 nan 8.150 nan 0.000 0.443 222 N N 0.026 118.674 118.700 -0.087 0.000 2.058 222 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 222 N C 1.604 177.070 175.510 -0.074 0.000 1.037 222 N CA 1.845 54.855 53.050 -0.068 0.000 0.848 222 N CB -0.512 37.950 38.487 -0.041 0.000 1.021 222 N HN 0.313 nan 8.380 nan 0.000 0.422 223 L N 0.487 121.635 121.223 -0.126 0.000 1.994 223 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 223 L C 2.176 178.969 176.870 -0.128 0.000 1.071 223 L CA 2.341 57.085 54.840 -0.160 0.000 0.745 223 L CB -1.353 40.491 42.059 -0.358 0.000 0.892 223 L HN 0.266 nan 8.230 nan 0.000 0.431 224 G N -0.825 107.894 108.800 -0.136 0.000 2.469 224 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 224 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 224 G C 1.761 176.621 174.900 -0.066 0.000 1.150 224 G CA 1.052 46.092 45.100 -0.101 0.000 0.763 224 G HN 0.448 nan 8.290 nan 0.000 0.561 225 K N -0.391 119.978 120.400 -0.051 0.000 2.026 225 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 225 K C 2.667 179.242 176.600 -0.041 0.000 1.048 225 K CA 1.216 57.483 56.287 -0.034 0.000 0.929 225 K CB -0.201 32.289 32.500 -0.017 0.000 0.713 225 K HN 0.299 nan 8.250 nan 0.000 0.439 226 M N 0.417 120.000 119.600 -0.028 0.000 2.296 226 M HA -0.130 4.349 4.480 -0.000 0.000 0.265 226 M C 1.723 178.039 176.300 0.026 0.000 1.064 226 M CA 1.206 56.508 55.300 0.003 0.000 1.109 226 M CB -0.031 32.587 32.600 0.030 0.000 1.396 226 M HN 0.163 nan 8.290 nan 0.000 0.430 227 L N -0.657 120.567 121.223 0.001 0.000 2.509 227 L HA -0.046 4.294 4.340 -0.000 0.000 0.222 227 L C 1.989 178.820 176.870 -0.064 0.000 1.123 227 L CA 0.302 55.168 54.840 0.042 0.000 0.856 227 L CB -0.413 41.598 42.059 -0.079 0.000 0.985 227 L HN 0.298 nan 8.230 nan 0.000 0.456 228 E N 0.722 120.858 120.200 -0.107 0.000 2.114 228 E HA -0.241 4.108 4.350 -0.000 0.000 0.199 228 E C -0.654 175.839 176.600 -0.179 0.000 1.008 228 E CA 1.498 57.831 56.400 -0.111 0.000 0.810 228 E CB -0.755 28.892 29.700 -0.088 0.000 0.739 228 E HN 0.454 nan 8.360 nan 0.000 0.456 229 P HA -0.136 nan 4.420 nan 0.000 0.225 229 P C 0.112 177.202 177.300 -0.352 0.000 1.148 229 P CA 1.089 63.906 63.100 -0.472 0.000 0.779 229 P CB 0.014 31.283 31.700 -0.719 0.000 0.780 230 Y N -1.254 119.169 120.300 0.206 0.000 2.468 230 Y HA 0.193 4.743 4.550 -0.000 0.000 0.268 230 Y C 0.710 176.776 175.900 0.277 0.000 1.177 230 Y CA -0.718 57.534 58.100 0.254 0.000 1.265 230 Y CB -0.902 37.632 38.460 0.124 0.000 1.103 230 Y HN -0.153 nan 8.280 nan 0.000 0.522 231 Q N 0.438 120.413 119.800 0.292 0.000 2.439 231 Q HA -0.204 4.136 4.340 -0.000 0.000 0.361 231 Q C -0.841 175.287 176.000 0.213 0.000 1.408 231 Q CA 0.407 56.359 55.803 0.249 0.000 1.052 231 Q CB -1.500 27.461 28.738 0.371 0.000 1.233 231 Q HN 0.398 nan 8.270 nan 0.000 0.347 232 L N 0.181 121.472 121.223 0.114 0.000 2.417 232 L HA 0.133 4.473 4.340 -0.000 0.000 0.268 232 L C 1.569 178.523 176.870 0.140 0.000 1.158 232 L CA 0.416 55.304 54.840 0.081 0.000 0.819 232 L CB 0.002 42.020 42.059 -0.070 0.000 1.112 232 L HN 0.408 nan 8.230 nan 0.000 0.458 233 F N 2.423 122.358 119.950 -0.026 0.000 2.186 233 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 233 F C 0.088 175.908 175.800 0.034 0.000 1.090 233 F CA 0.892 58.841 58.000 -0.085 0.000 1.307 233 F CB 0.241 39.032 39.000 -0.348 0.000 1.019 233 F HN 0.533 nan 8.300 nan 0.000 0.489 234 W N -0.393 120.911 121.300 0.006 0.000 3.079 234 W HA 0.453 5.113 4.660 -0.000 0.000 0.329 234 W C -2.777 173.700 176.519 -0.070 0.000 1.181 234 W CA -2.370 54.935 57.345 -0.067 0.000 1.160 234 W CB -0.137 29.243 29.460 -0.133 0.000 1.423 234 W HN -0.112 nan 8.180 nan 0.000 0.566 235 L N 3.014 124.408 121.223 0.285 0.000 2.316 235 L HA 0.569 4.909 4.340 -0.000 0.000 0.280 235 L C -0.156 176.683 176.870 -0.052 0.000 1.006 235 L CA -0.697 54.220 54.840 0.128 0.000 0.836 235 L CB 1.232 43.294 42.059 0.005 0.000 1.221 235 L HN 0.589 nan 8.230 nan 0.000 0.418 236 E N 3.265 123.401 120.200 -0.107 0.000 2.242 236 E HA 0.225 4.575 4.350 -0.000 0.000 0.275 236 E C -0.609 175.848 176.600 -0.238 0.000 1.002 236 E CA -0.478 55.717 56.400 -0.342 0.000 0.841 236 E CB 0.889 30.366 29.700 -0.372 0.000 1.109 236 E HN 0.691 nan 8.360 nan 0.000 0.394 237 D N 2.556 122.810 120.400 -0.244 0.000 2.706 237 D HA -0.232 4.408 4.640 -0.000 0.000 0.230 237 D C 1.217 177.403 176.300 -0.189 0.000 1.184 237 D CA 0.987 54.839 54.000 -0.247 0.000 0.628 237 D CB -1.839 38.552 40.800 -0.681 0.000 1.019 237 D HN 0.580 nan 8.370 nan 0.000 0.415 238 C N -2.660 116.579 119.300 -0.102 0.000 2.411 238 C HA 0.013 4.473 4.460 -0.000 0.000 0.279 238 C C 1.287 176.281 174.990 0.007 0.000 1.288 238 C CA 0.828 59.798 59.018 -0.079 0.000 1.764 238 C CB -0.458 27.147 27.740 -0.226 0.000 1.974 238 C HN 0.552 nan 8.230 nan 0.000 0.498 239 T N -0.268 114.261 114.554 -0.042 0.000 2.923 239 T HA 0.559 4.909 4.350 -0.000 0.000 0.311 239 T C -3.150 171.670 174.700 0.200 0.000 1.183 239 T CA -0.804 61.328 62.100 0.053 0.000 1.020 239 T CB 1.510 70.363 68.868 -0.025 0.000 1.165 239 T HN -0.016 nan 8.240 nan 0.000 0.482 240 P HA 0.240 nan 4.420 nan 0.000 0.263 240 P C -0.687 176.741 177.300 0.214 0.000 1.175 240 P CA 0.125 63.305 63.100 0.133 0.000 0.761 240 P CB 0.438 32.123 31.700 -0.026 0.000 0.794 241 A N 2.963 125.915 122.820 0.220 0.000 2.564 241 A HA 0.123 4.442 4.320 -0.000 0.000 0.279 241 A C 1.464 179.100 177.584 0.087 0.000 1.232 241 A CA -0.051 52.101 52.037 0.192 0.000 0.950 241 A CB -0.469 18.635 19.000 0.172 0.000 1.138 241 A HN 0.425 nan 8.150 nan 0.000 0.526 242 E N 0.806 121.041 120.200 0.058 0.000 2.118 242 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 242 E C 0.859 177.453 176.600 -0.009 0.000 0.992 242 E CA 1.076 57.479 56.400 0.005 0.000 0.804 242 E CB -0.029 29.669 29.700 -0.002 0.000 0.741 242 E HN 0.558 nan 8.360 nan 0.000 0.458 243 N N 0.832 119.544 118.700 0.021 0.000 2.500 243 N HA 0.025 4.765 4.740 -0.000 0.000 0.236 243 N C -0.112 175.419 175.510 0.034 0.000 1.022 243 N CA 0.074 53.136 53.050 0.021 0.000 0.935 243 N CB 0.639 39.148 38.487 0.037 0.000 1.147 243 N HN 0.072 nan 8.380 nan 0.000 0.512 244 Q N 1.470 121.263 119.800 -0.012 0.000 2.443 244 Q HA -0.125 4.215 4.340 -0.000 0.000 0.213 244 Q C 0.464 176.480 176.000 0.026 0.000 0.982 244 Q CA 1.131 56.912 55.803 -0.036 0.000 0.894 244 Q CB 0.249 28.931 28.738 -0.093 0.000 0.947 244 Q HN 0.693 nan 8.270 nan 0.000 0.480 245 E N 0.213 120.441 120.200 0.048 0.000 2.427 245 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 245 E C 1.771 178.443 176.600 0.121 0.000 1.028 245 E CA 0.423 56.864 56.400 0.068 0.000 0.864 245 E CB 0.045 29.773 29.700 0.046 0.000 0.813 245 E HN 0.339 nan 8.360 nan 0.000 0.514 246 A N 0.504 123.424 122.820 0.166 0.000 2.070 246 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 246 A C 1.515 179.248 177.584 0.248 0.000 1.159 246 A CA 0.976 53.133 52.037 0.199 0.000 0.656 246 A CB -0.399 18.735 19.000 0.222 0.000 0.800 246 A HN 0.175 nan 8.150 nan 0.000 0.453 247 F N -0.749 119.212 119.950 0.019 0.000 2.743 247 F HA 0.122 4.649 4.527 -0.000 0.000 0.297 247 F C 2.089 177.896 175.800 0.010 0.000 1.131 247 F CA 0.511 58.518 58.000 0.012 0.000 1.426 247 F CB -0.175 38.825 39.000 -0.001 0.000 1.116 247 F HN 0.176 nan 8.300 nan 0.000 0.583 248 R N 0.926 121.528 120.500 0.170 0.000 2.083 248 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 248 R C 2.093 178.438 176.300 0.076 0.000 1.137 248 R CA 1.610 57.767 56.100 0.095 0.000 0.951 248 R CB -1.094 29.248 30.300 0.070 0.000 0.851 248 R HN 0.353 nan 8.270 nan 0.000 0.434 249 L N -0.276 120.996 121.223 0.082 0.000 2.083 249 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 249 L C 2.061 179.009 176.870 0.130 0.000 1.083 249 L CA 1.274 56.185 54.840 0.119 0.000 0.752 249 L CB -0.194 41.916 42.059 0.087 0.000 0.899 249 L HN 0.115 nan 8.230 nan 0.000 0.433 250 V N -0.455 119.470 119.914 0.018 0.000 2.261 250 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 250 V C 2.580 178.677 176.094 0.005 0.000 1.047 250 V CA 1.911 64.186 62.300 -0.042 0.000 1.015 250 V CB -0.690 30.993 31.823 -0.233 0.000 0.642 250 V HN 0.419 nan 8.190 nan 0.000 0.446 251 R N 0.981 121.489 120.500 0.013 0.000 2.105 251 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 251 R C 2.384 178.678 176.300 -0.011 0.000 1.135 251 R CA 2.163 58.273 56.100 0.017 0.000 0.967 251 R CB -0.733 29.593 30.300 0.044 0.000 0.861 251 R HN 0.787 nan 8.270 nan 0.000 0.442 252 Q N -1.705 118.081 119.800 -0.023 0.000 2.369 252 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 252 Q C 0.711 176.554 176.000 -0.262 0.000 0.963 252 Q CA 1.738 57.461 55.803 -0.133 0.000 0.894 252 Q CB -0.064 28.575 28.738 -0.165 0.000 0.965 252 Q HN 0.559 nan 8.270 nan 0.000 0.475 253 H N -0.823 118.231 119.070 -0.026 0.000 2.705 253 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 253 H C -0.487 174.819 175.328 -0.037 0.000 0.998 253 H CA 0.725 56.756 56.048 -0.029 0.000 1.193 253 H CB 1.438 31.182 29.762 -0.030 0.000 1.485 253 H HN 0.147 nan 8.280 nan 0.000 0.521 254 T N -0.489 114.089 114.554 0.041 0.000 2.868 254 T HA 0.297 4.646 4.350 -0.000 0.000 0.306 254 T C 0.470 175.162 174.700 -0.014 0.000 1.224 254 T CA -0.536 61.568 62.100 0.006 0.000 1.012 254 T CB 1.323 70.186 68.868 -0.008 0.000 1.221 254 T HN -0.028 nan 8.240 nan 0.000 0.499 255 V N 0.430 120.333 119.914 -0.020 0.000 3.621 255 V HA 0.377 4.497 4.120 -0.000 0.000 0.285 255 V C 0.948 177.033 176.094 -0.015 0.000 1.346 255 V CA -0.110 62.178 62.300 -0.021 0.000 1.104 255 V CB -0.569 31.239 31.823 -0.025 0.000 0.913 255 V HN 0.822 nan 8.190 nan 0.000 0.432 256 T N 4.381 118.924 114.554 -0.017 0.000 2.902 256 T HA 0.249 4.598 4.350 -0.000 0.000 0.301 256 T C -2.289 172.417 174.700 0.009 0.000 1.012 256 T CA 0.017 62.111 62.100 -0.009 0.000 1.151 256 T CB 0.760 69.610 68.868 -0.030 0.000 0.946 256 T HN 0.361 nan 8.240 nan 0.000 0.542 257 P HA 0.193 nan 4.420 nan 0.000 0.268 257 P C -0.683 176.679 177.300 0.104 0.000 1.204 257 P CA -0.091 63.053 63.100 0.074 0.000 0.768 257 P CB 0.413 32.183 31.700 0.116 0.000 0.842 258 L N 2.145 123.419 121.223 0.085 0.000 2.329 258 L HA 0.794 5.134 4.340 -0.000 0.000 0.279 258 L C 0.191 177.069 176.870 0.014 0.000 1.014 258 L CA -0.810 54.070 54.840 0.067 0.000 0.814 258 L CB 1.827 43.968 42.059 0.136 0.000 1.257 258 L HN 0.342 nan 8.230 nan 0.000 0.424 259 A N 2.775 125.474 122.820 -0.202 0.000 2.435 259 A HA 0.903 5.222 4.320 -0.000 0.000 0.304 259 A C -1.269 176.072 177.584 -0.405 0.000 1.064 259 A CA -0.592 51.150 52.037 -0.491 0.000 0.727 259 A CB 2.335 20.430 19.000 -1.509 0.000 1.284 259 A HN 0.489 nan 8.150 nan 0.000 0.415 260 V N 0.535 120.208 119.914 -0.402 0.000 3.264 260 V HA 0.733 4.853 4.120 -0.000 0.000 0.294 260 V C 0.496 176.217 176.094 -0.622 0.000 1.429 260 V CA 0.776 62.815 62.300 -0.436 0.000 1.053 260 V CB 1.963 33.558 31.823 -0.380 0.000 1.128 260 V HN 2.586 nan 8.190 nan 0.000 0.452 261 G N 2.457 110.641 108.800 -1.027 0.000 2.260 261 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.179 261 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.179 261 G C 0.593 175.029 174.900 -0.773 0.000 1.002 261 G CA 0.960 45.178 45.100 -1.470 0.000 0.677 261 G HN 1.413 nan 8.290 nan 0.000 0.486 262 E N 0.985 120.879 120.200 -0.511 0.000 2.160 262 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 262 E C 2.331 178.756 176.600 -0.291 0.000 0.991 262 E CA 1.446 57.618 56.400 -0.380 0.000 0.810 262 E CB -0.424 28.901 29.700 -0.626 0.000 0.742 262 E HN 0.982 nan 8.360 nan 0.000 0.466 263 I N -2.030 118.374 120.570 -0.278 0.000 3.812 263 I HA 0.235 4.405 4.170 -0.000 0.000 0.320 263 I C -0.224 175.977 176.117 0.141 0.000 1.276 263 I CA -0.673 60.581 61.300 -0.076 0.000 1.164 263 I CB -0.128 37.831 38.000 -0.067 0.000 1.009 263 I HN -0.227 nan 8.210 nan 0.000 0.431 264 F N 3.444 123.375 119.950 -0.032 0.000 2.410 264 F HA 0.245 4.772 4.527 -0.000 0.000 0.334 264 F C 1.186 177.003 175.800 0.029 0.000 1.134 264 F CA -1.201 56.795 58.000 -0.006 0.000 1.227 264 F CB 0.505 39.493 39.000 -0.021 0.000 1.194 264 F HN 0.234 nan 8.300 nan 0.000 0.571 265 N N -2.207 116.638 118.700 0.242 0.000 2.168 265 N HA 0.111 4.851 4.740 -0.000 0.000 0.216 265 N C -0.321 175.306 175.510 0.194 0.000 1.259 265 N CA 0.128 53.287 53.050 0.182 0.000 0.902 265 N CB 0.613 39.176 38.487 0.127 0.000 1.079 265 N HN 0.497 nan 8.380 nan 0.000 0.507 266 T N -3.625 111.046 114.554 0.196 0.000 2.843 266 T HA 0.348 4.698 4.350 -0.000 0.000 0.302 266 T C 0.414 175.199 174.700 0.141 0.000 1.232 266 T CA -0.942 61.307 62.100 0.248 0.000 1.009 266 T CB 1.051 70.086 68.868 0.279 0.000 1.254 266 T HN 0.006 nan 8.240 nan 0.000 0.504 267 I N -0.186 120.442 120.570 0.097 0.000 2.567 267 I HA 0.018 4.187 4.170 -0.000 0.000 0.257 267 I C 1.203 177.055 176.117 -0.441 0.000 1.184 267 I CA 0.998 62.082 61.300 -0.361 0.000 1.451 267 I CB -0.007 37.583 38.000 -0.682 0.000 1.089 267 I HN 0.765 nan 8.210 nan 0.000 0.441 268 W N 0.604 121.921 121.300 0.027 0.000 2.699 268 W HA -0.083 4.577 4.660 -0.000 0.000 0.249 268 W C 1.697 178.111 176.519 -0.175 0.000 1.280 268 W CA -0.106 57.210 57.345 -0.048 0.000 1.345 268 W CB -0.350 29.110 29.460 -0.001 0.000 1.128 268 W HN 0.129 nan 8.180 nan 0.000 0.642 269 D N -0.259 120.035 120.400 -0.178 0.000 2.348 269 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 269 D C 1.790 177.587 176.300 -0.838 0.000 0.998 269 D CA 0.976 54.619 54.000 -0.596 0.000 0.873 269 D CB 0.094 40.302 40.800 -0.987 0.000 0.925 269 D HN 0.199 nan 8.370 nan 0.000 0.524 270 A N -0.031 122.514 122.820 -0.458 0.000 2.551 270 A HA 0.072 4.392 4.320 -0.000 0.000 0.252 270 A C 1.688 179.169 177.584 -0.171 0.000 1.199 270 A CA -0.186 51.692 52.037 -0.266 0.000 0.972 270 A CB 0.265 19.240 19.000 -0.042 0.000 1.153 270 A HN 0.013 nan 8.150 nan 0.000 0.559 271 E N 1.106 121.215 120.200 -0.152 0.000 2.068 271 E HA -0.304 4.046 4.350 -0.000 0.000 0.207 271 E C 0.805 177.339 176.600 -0.109 0.000 1.032 271 E CA 2.036 58.373 56.400 -0.105 0.000 0.839 271 E CB -0.109 29.593 29.700 0.004 0.000 0.758 271 E HN 0.557 nan 8.360 nan 0.000 0.457 272 D N 0.288 120.632 120.400 -0.095 0.000 2.149 272 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 272 D C 2.260 178.473 176.300 -0.146 0.000 0.972 272 D CA 0.590 54.527 54.000 -0.104 0.000 0.835 272 D CB -0.261 40.499 40.800 -0.066 0.000 0.966 272 D HN 0.279 nan 8.370 nan 0.000 0.476 273 L N 0.518 121.646 121.223 -0.158 0.000 2.042 273 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 273 L C 2.530 179.285 176.870 -0.192 0.000 1.076 273 L CA 0.916 55.650 54.840 -0.176 0.000 0.749 273 L CB -0.322 41.608 42.059 -0.216 0.000 0.893 273 L HN 0.008 nan 8.230 nan 0.000 0.432 274 I N -0.793 119.653 120.570 -0.207 0.000 2.162 274 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 274 I C 2.574 178.350 176.117 -0.568 0.000 1.076 274 I CA 1.270 62.413 61.300 -0.261 0.000 1.353 274 I CB -0.280 37.621 38.000 -0.164 0.000 1.063 274 I HN 0.269 nan 8.210 nan 0.000 0.408 275 Q N 0.511 119.947 119.800 -0.607 0.000 2.226 275 Q HA -0.132 4.207 4.340 -0.000 0.000 0.204 275 Q C 1.189 176.774 176.000 -0.691 0.000 0.975 275 Q CA 0.982 56.201 55.803 -0.973 0.000 0.866 275 Q CB -0.075 28.438 28.738 -0.375 0.000 0.915 275 Q HN 0.461 nan 8.270 nan 0.000 0.440 276 N N 0.578 119.053 118.700 -0.375 0.000 2.270 276 N HA 0.007 4.747 4.740 -0.000 0.000 0.198 276 N C -0.692 174.714 175.510 -0.174 0.000 1.117 276 N CA 0.194 53.119 53.050 -0.208 0.000 0.845 276 N CB 0.614 39.032 38.487 -0.114 0.000 0.980 276 N HN 0.208 nan 8.380 nan 0.000 0.486 277 Q N 0.178 119.826 119.800 -0.254 0.000 2.452 277 Q HA -0.168 4.172 4.340 -0.000 0.000 0.318 277 Q C 0.323 176.280 176.000 -0.071 0.000 1.386 277 Q CA 0.268 55.986 55.803 -0.141 0.000 0.872 277 Q CB -1.733 26.969 28.738 -0.059 0.000 1.151 277 Q HN 0.439 nan 8.270 nan 0.000 0.417 278 L N -0.473 120.712 121.223 -0.064 0.000 2.554 278 L HA 0.293 4.633 4.340 -0.000 0.000 0.225 278 L C 1.096 178.006 176.870 0.067 0.000 1.104 278 L CA 0.351 55.207 54.840 0.026 0.000 0.866 278 L CB 0.106 42.202 42.059 0.062 0.000 1.047 278 L HN 0.402 nan 8.230 nan 0.000 0.468 279 I N -5.373 115.185 120.570 -0.021 0.000 3.042 279 I HA 0.433 4.603 4.170 -0.000 0.000 0.310 279 I C -0.397 175.668 176.117 -0.088 0.000 1.117 279 I CA -0.739 60.547 61.300 -0.023 0.000 1.003 279 I CB 2.219 40.169 38.000 -0.083 0.000 1.228 279 I HN -0.214 nan 8.210 nan 0.000 0.443 280 D N 1.125 121.458 120.400 -0.112 0.000 2.423 280 D HA 0.151 4.791 4.640 -0.000 0.000 0.212 280 D C -0.804 175.144 176.300 -0.586 0.000 1.060 280 D CA 1.075 54.883 54.000 -0.320 0.000 0.872 280 D CB 0.667 41.279 40.800 -0.314 0.000 1.012 280 D HN 0.462 nan 8.370 nan 0.000 0.503 281 Y N 0.211 120.441 120.300 -0.117 0.000 2.457 281 Y HA 0.385 4.935 4.550 -0.000 0.000 0.343 281 Y C -0.628 175.167 175.900 -0.175 0.000 0.994 281 Y CA -1.175 56.858 58.100 -0.113 0.000 1.031 281 Y CB 2.115 40.528 38.460 -0.079 0.000 1.246 281 Y HN -0.277 nan 8.280 nan 0.000 0.449 282 I N 3.852 124.445 120.570 0.037 0.000 2.321 282 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 282 I C 0.446 176.558 176.117 -0.008 0.000 0.998 282 I CA -0.501 60.788 61.300 -0.018 0.000 1.227 282 I CB 0.872 38.883 38.000 0.019 0.000 1.368 282 I HN 0.621 nan 8.210 nan 0.000 0.466 283 R N 5.743 126.172 120.500 -0.118 0.000 2.317 283 R HA 0.357 4.697 4.340 -0.000 0.000 0.208 283 R C 0.462 176.744 176.300 -0.029 0.000 0.914 283 R CA 0.058 56.110 56.100 -0.079 0.000 1.060 283 R CB -0.314 29.862 30.300 -0.206 0.000 1.015 283 R HN 0.697 nan 8.270 nan 0.000 0.498 284 A N 1.989 124.793 122.820 -0.028 0.000 2.561 284 A HA 0.135 4.455 4.320 -0.000 0.000 0.234 284 A C 0.759 178.361 177.584 0.030 0.000 1.055 284 A CA 0.372 52.423 52.037 0.024 0.000 0.756 284 A CB 0.133 19.183 19.000 0.084 0.000 0.986 284 A HN 0.341 nan 8.150 nan 0.000 0.505 285 T N -1.212 113.371 114.554 0.049 0.000 2.940 285 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 285 T C 0.946 175.637 174.700 -0.014 0.000 1.045 285 T CA -0.150 61.966 62.100 0.027 0.000 1.018 285 T CB 1.050 69.980 68.868 0.103 0.000 1.151 285 T HN 0.435 nan 8.240 nan 0.000 0.529 286 V N 0.941 120.820 119.914 -0.059 0.000 2.490 286 V HA -0.085 4.034 4.120 -0.000 0.000 0.250 286 V C 2.541 178.663 176.094 0.046 0.000 1.061 286 V CA 1.596 63.868 62.300 -0.046 0.000 1.064 286 V CB -0.538 31.248 31.823 -0.061 0.000 0.670 286 V HN 0.760 nan 8.190 nan 0.000 0.461 287 V N 0.404 120.352 119.914 0.057 0.000 2.725 287 V HA 0.090 4.210 4.120 -0.000 0.000 0.247 287 V C 2.253 178.407 176.094 0.099 0.000 1.058 287 V CA 1.848 64.197 62.300 0.083 0.000 1.080 287 V CB 0.155 32.024 31.823 0.076 0.000 0.713 287 V HN 0.525 nan 8.190 nan 0.000 0.465 288 G N -0.594 108.269 108.800 0.105 0.000 2.453 288 G HA2 0.091 4.051 3.960 -0.000 0.000 0.215 288 G HA3 0.091 4.051 3.960 -0.000 0.000 0.215 288 G C 1.115 176.093 174.900 0.130 0.000 1.147 288 G CA 0.672 45.839 45.100 0.111 0.000 0.802 288 G HN 0.718 nan 8.290 nan 0.000 0.535 289 A N -0.153 122.754 122.820 0.145 0.000 2.842 289 A HA 0.559 4.878 4.320 -0.000 0.000 0.298 289 A C 1.423 179.183 177.584 0.293 0.000 1.293 289 A CA 0.696 52.862 52.037 0.215 0.000 0.959 289 A CB -0.672 18.454 19.000 0.209 0.000 1.119 289 A HN 1.501 nan 8.150 nan 0.000 0.564 290 G N -1.170 107.779 108.800 0.248 0.000 2.160 290 G HA2 0.230 4.189 3.960 -0.000 0.000 0.244 290 G HA3 0.230 4.189 3.960 -0.000 0.000 0.244 290 G C 1.359 176.528 174.900 0.448 0.000 1.022 290 G CA 0.455 45.778 45.100 0.371 0.000 0.741 290 G HN 2.523 nan 8.290 nan 0.000 0.508 291 G N -1.650 107.311 108.800 0.268 0.000 2.725 291 G HA2 0.002 3.962 3.960 -0.000 0.000 0.220 291 G HA3 0.002 3.962 3.960 -0.000 0.000 0.220 291 G C 0.667 175.638 174.900 0.118 0.000 1.357 291 G CA -0.144 45.095 45.100 0.231 0.000 0.866 291 G HN 0.988 nan 8.290 nan 0.000 0.548 292 L N 0.354 121.624 121.223 0.077 0.000 2.046 292 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 292 L C 3.298 180.119 176.870 -0.082 0.000 1.077 292 L CA 3.013 57.777 54.840 -0.126 0.000 0.747 292 L CB -2.215 39.550 42.059 -0.491 0.000 0.896 292 L HN 0.833 nan 8.230 nan 0.000 0.432 293 T N -1.483 113.133 114.554 0.104 0.000 2.624 293 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 293 T C 1.937 176.509 174.700 -0.213 0.000 1.041 293 T CA 2.148 64.244 62.100 -0.006 0.000 1.159 293 T CB -0.312 68.492 68.868 -0.106 0.000 0.863 293 T HN 0.377 nan 8.240 nan 0.000 0.434 294 H N 0.030 118.919 119.070 -0.301 0.000 2.415 294 H HA 0.200 4.755 4.556 -0.000 0.000 0.297 294 H C 1.928 177.171 175.328 -0.142 0.000 1.048 294 H CA 0.666 56.545 56.048 -0.282 0.000 1.365 294 H CB -0.429 29.298 29.762 -0.058 0.000 1.421 294 H HN 0.134 nan 8.280 nan 0.000 0.533 295 L N 0.768 121.926 121.223 -0.108 0.000 2.131 295 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 295 L C 2.479 179.292 176.870 -0.095 0.000 1.092 295 L CA 1.557 56.281 54.840 -0.194 0.000 0.759 295 L CB -0.598 41.236 42.059 -0.374 0.000 0.903 295 L HN 0.198 nan 8.230 nan 0.000 0.435 296 R N -0.731 119.773 120.500 0.006 0.000 2.081 296 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 296 R C 2.410 178.745 176.300 0.059 0.000 1.131 296 R CA 1.596 57.821 56.100 0.207 0.000 0.960 296 R CB -0.119 30.222 30.300 0.069 0.000 0.856 296 R HN 0.329 nan 8.270 nan 0.000 0.436 297 R N -0.028 120.385 120.500 -0.146 0.000 2.092 297 R HA -0.045 4.294 4.340 -0.000 0.000 0.231 297 R C 2.292 178.461 176.300 -0.217 0.000 1.119 297 R CA 1.523 57.492 56.100 -0.220 0.000 0.970 297 R CB -0.207 29.857 30.300 -0.393 0.000 0.864 297 R HN 0.289 nan 8.270 nan 0.000 0.440 298 I N 0.182 120.593 120.570 -0.264 0.000 2.315 298 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 298 I C 2.462 178.558 176.117 -0.035 0.000 1.117 298 I CA 1.081 62.271 61.300 -0.183 0.000 1.404 298 I CB -0.315 37.582 38.000 -0.171 0.000 1.071 298 I HN 0.205 nan 8.210 nan 0.000 0.419 299 A N 0.517 123.380 122.820 0.071 0.000 1.898 299 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 299 A C 1.932 179.553 177.584 0.063 0.000 1.181 299 A CA 1.783 53.907 52.037 0.146 0.000 0.620 299 A CB -0.486 18.729 19.000 0.358 0.000 0.819 299 A HN 0.312 nan 8.150 nan 0.000 0.442 300 D N -0.274 120.160 120.400 0.058 0.000 2.097 300 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 300 D C 1.853 178.154 176.300 0.002 0.000 0.989 300 D CA 1.354 55.370 54.000 0.027 0.000 0.827 300 D CB -0.472 40.345 40.800 0.029 0.000 0.966 300 D HN 0.347 nan 8.370 nan 0.000 0.456 301 L N 1.005 122.222 121.223 -0.010 0.000 2.046 301 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 301 L C 2.128 179.047 176.870 0.082 0.000 1.077 301 L CA 1.848 56.700 54.840 0.020 0.000 0.747 301 L CB -0.857 41.183 42.059 -0.031 0.000 0.896 301 L HN -0.019 nan 8.230 nan 0.000 0.432 302 A N -0.717 122.128 122.820 0.042 0.000 1.908 302 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 302 A C 2.495 180.105 177.584 0.044 0.000 1.181 302 A CA 2.285 54.351 52.037 0.049 0.000 0.627 302 A CB -1.264 17.743 19.000 0.013 0.000 0.818 302 A HN 0.691 nan 8.150 nan 0.000 0.445 303 S N 0.180 115.879 115.700 -0.002 0.000 2.399 303 S HA -0.104 4.365 4.470 -0.000 0.000 0.231 303 S C 1.791 176.348 174.600 -0.071 0.000 1.022 303 S CA 1.428 59.600 58.200 -0.046 0.000 0.983 303 S CB -0.797 62.362 63.200 -0.068 0.000 0.803 303 S HN 0.475 nan 8.310 nan 0.000 0.480 304 L N -1.109 120.063 121.223 -0.084 0.000 2.265 304 L HA -0.020 4.320 4.340 -0.000 0.000 0.215 304 L C 1.373 177.975 176.870 -0.446 0.000 1.117 304 L CA 1.248 55.933 54.840 -0.257 0.000 0.782 304 L CB -0.510 41.363 42.059 -0.310 0.000 0.914 304 L HN 0.381 nan 8.230 nan 0.000 0.441 305 Y N -1.000 119.261 120.300 -0.065 0.000 2.636 305 Y HA 0.167 4.717 4.550 -0.000 0.000 0.260 305 Y C 0.758 176.605 175.900 -0.090 0.000 1.177 305 Y CA -0.560 57.498 58.100 -0.070 0.000 1.209 305 Y CB 0.186 38.605 38.460 -0.067 0.000 1.166 305 Y HN 0.111 nan 8.280 nan 0.000 0.531 306 Q N -0.859 118.933 119.800 -0.013 0.000 2.481 306 Q HA -0.175 4.165 4.340 -0.000 0.000 0.258 306 Q C -0.440 175.499 176.000 -0.102 0.000 0.961 306 Q CA 0.473 56.238 55.803 -0.064 0.000 1.121 306 Q CB -1.852 26.844 28.738 -0.071 0.000 1.503 306 Q HN 0.170 nan 8.270 nan 0.000 0.544 307 V N 1.090 120.963 119.914 -0.069 0.000 2.530 307 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 307 V C 0.798 176.805 176.094 -0.143 0.000 1.048 307 V CA 0.261 62.479 62.300 -0.136 0.000 0.997 307 V CB 1.329 33.109 31.823 -0.072 0.000 0.987 307 V HN 0.172 nan 8.190 nan 0.000 0.477 308 R N 1.910 122.264 120.500 -0.243 0.000 2.758 308 R HA 0.571 4.910 4.340 -0.000 0.000 0.265 308 R C 0.068 176.401 176.300 0.055 0.000 1.016 308 R CA -0.594 55.434 56.100 -0.119 0.000 1.040 308 R CB 1.542 31.742 30.300 -0.166 0.000 1.152 308 R HN 0.828 nan 8.270 nan 0.000 0.503 309 T N -1.901 112.716 114.554 0.105 0.000 2.897 309 T HA 0.465 4.815 4.350 -0.000 0.000 0.294 309 T C 0.599 175.434 174.700 0.226 0.000 1.004 309 T CA -0.546 61.672 62.100 0.197 0.000 1.106 309 T CB 1.415 70.470 68.868 0.311 0.000 0.949 309 T HN 0.700 nan 8.240 nan 0.000 0.520 310 G N 1.575 110.545 108.800 0.283 0.000 4.831 310 G HA2 0.394 4.353 3.960 -0.000 0.000 0.231 310 G HA3 0.394 4.353 3.960 -0.000 0.000 0.231 310 G C 0.121 175.227 174.900 0.344 0.000 1.006 310 G CA -0.736 44.594 45.100 0.383 0.000 0.792 310 G HN 1.034 nan 8.290 nan 0.000 0.546 311 C N 1.494 120.961 119.300 0.277 0.000 2.378 311 C HA 0.052 4.512 4.460 -0.000 0.000 0.395 311 C C 1.293 176.438 174.990 0.259 0.000 1.476 311 C CA 0.016 59.170 59.018 0.226 0.000 1.541 311 C CB -1.090 26.765 27.740 0.191 0.000 2.524 311 C HN 0.757 nan 8.230 nan 0.000 0.595 312 H N 1.116 120.261 119.070 0.124 0.000 2.852 312 H HA 0.395 4.951 4.556 -0.000 0.000 0.362 312 H C 0.761 176.147 175.328 0.096 0.000 1.122 312 H CA 0.933 57.058 56.048 0.129 0.000 1.419 312 H CB 0.456 30.261 29.762 0.072 0.000 1.401 312 H HN 0.789 nan 8.280 nan 0.000 0.609 313 G N 2.794 111.351 108.800 -0.405 0.000 5.528 313 G HA2 0.485 4.445 3.960 -0.000 0.000 0.194 313 G HA3 0.485 4.445 3.960 -0.000 0.000 0.194 313 G C -0.190 174.480 174.900 -0.383 0.000 0.679 313 G CA 0.125 45.018 45.100 -0.346 0.000 0.640 313 G HN 0.857 nan 8.290 nan 0.000 0.397 314 A N 0.088 122.565 122.820 -0.570 0.000 2.292 314 A HA 0.623 4.943 4.320 -0.000 0.000 0.265 314 A C 2.025 179.492 177.584 -0.195 0.000 1.133 314 A CA 0.834 52.705 52.037 -0.277 0.000 0.807 314 A CB 0.068 19.044 19.000 -0.040 0.000 1.102 314 A HN 0.916 nan 8.150 nan 0.000 0.502 315 T N -1.635 112.841 114.554 -0.130 0.000 3.007 315 T HA -0.113 4.236 4.350 -0.000 0.000 0.270 315 T C 0.782 175.651 174.700 0.281 0.000 1.107 315 T CA 1.397 63.485 62.100 -0.020 0.000 1.118 315 T CB -0.485 68.376 68.868 -0.012 0.000 0.889 315 T HN 0.727 nan 8.240 nan 0.000 0.506 316 D N 0.601 121.115 120.400 0.191 0.000 2.378 316 D HA 0.015 4.655 4.640 -0.000 0.000 0.227 316 D C 0.004 176.507 176.300 0.338 0.000 1.012 316 D CA -0.049 54.093 54.000 0.236 0.000 0.905 316 D CB -0.153 40.744 40.800 0.163 0.000 0.895 316 D HN 0.330 nan 8.370 nan 0.000 0.532 317 L N 1.711 123.109 121.223 0.290 0.000 2.280 317 L HA 0.193 4.533 4.340 -0.000 0.000 0.287 317 L C 0.618 177.558 176.870 0.117 0.000 1.023 317 L CA -0.826 54.117 54.840 0.171 0.000 0.819 317 L CB 1.602 43.685 42.059 0.040 0.000 1.212 317 L HN -0.023 nan 8.230 nan 0.000 0.420 318 S N 4.062 119.629 115.700 -0.221 0.000 2.596 318 S HA 0.301 4.771 4.470 -0.000 0.000 0.260 318 S C -1.758 172.422 174.600 -0.699 0.000 1.336 318 S CA -0.712 56.876 58.200 -1.020 0.000 0.993 318 S CB 0.513 62.839 63.200 -1.458 0.000 0.923 318 S HN 0.522 nan 8.310 nan 0.000 0.567 319 P HA -0.031 nan 4.420 nan 0.000 0.221 319 P C 1.389 178.543 177.300 -0.244 0.000 1.145 319 P CA 0.501 63.355 63.100 -0.410 0.000 0.795 319 P CB -0.115 31.312 31.700 -0.454 0.000 0.775 320 V N -0.776 118.888 119.914 -0.416 0.000 2.358 320 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 320 V C 2.281 178.218 176.094 -0.262 0.000 1.047 320 V CA 2.433 64.556 62.300 -0.295 0.000 1.035 320 V CB -1.703 29.981 31.823 -0.231 0.000 0.658 320 V HN 0.185 nan 8.190 nan 0.000 0.452 321 T N -0.228 114.198 114.554 -0.213 0.000 2.737 321 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 321 T C 1.905 176.534 174.700 -0.117 0.000 1.038 321 T CA 2.019 64.046 62.100 -0.123 0.000 1.144 321 T CB -0.311 68.511 68.868 -0.077 0.000 0.866 321 T HN 0.327 nan 8.240 nan 0.000 0.434 322 M N 1.695 121.206 119.600 -0.149 0.000 2.117 322 M HA 0.056 4.535 4.480 -0.000 0.000 0.262 322 M C 2.229 178.344 176.300 -0.307 0.000 1.065 322 M CA 1.611 56.762 55.300 -0.248 0.000 1.114 322 M CB -1.115 31.281 32.600 -0.340 0.000 1.361 322 M HN 0.230 nan 8.290 nan 0.000 0.408 323 G N -0.899 107.821 108.800 -0.133 0.000 2.421 323 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 323 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 323 G C 1.585 176.580 174.900 0.158 0.000 1.171 323 G CA 1.116 46.264 45.100 0.080 0.000 0.775 323 G HN 0.574 nan 8.290 nan 0.000 0.543 324 C N 0.882 120.223 119.300 0.069 0.000 2.425 324 C HA 0.179 4.639 4.460 -0.000 0.000 0.277 324 C C 3.540 178.621 174.990 0.152 0.000 1.280 324 C CA 0.825 59.931 59.018 0.147 0.000 1.744 324 C CB -0.920 26.848 27.740 0.047 0.000 1.989 324 C HN 0.571 nan 8.230 nan 0.000 0.491 325 A N 0.197 123.046 122.820 0.049 0.000 1.930 325 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 325 A C 2.090 179.736 177.584 0.103 0.000 1.175 325 A CA 1.347 53.430 52.037 0.076 0.000 0.627 325 A CB -0.539 18.459 19.000 -0.003 0.000 0.815 325 A HN 0.618 nan 8.150 nan 0.000 0.443 326 L N -1.517 119.670 121.223 -0.061 0.000 2.156 326 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 326 L C 2.592 179.376 176.870 -0.144 0.000 1.095 326 L CA 0.941 55.665 54.840 -0.192 0.000 0.770 326 L CB -0.679 41.156 42.059 -0.374 0.000 0.914 326 L HN 0.466 nan 8.230 nan 0.000 0.439 327 H N -0.994 118.123 119.070 0.078 0.000 2.357 327 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 327 H C 2.094 177.539 175.328 0.196 0.000 1.082 327 H CA 1.827 57.977 56.048 0.171 0.000 1.342 327 H CB -0.181 29.711 29.762 0.217 0.000 1.389 327 H HN 0.282 nan 8.280 nan 0.000 0.511 328 F N 2.282 122.345 119.950 0.189 0.000 2.102 328 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 328 F C 1.920 177.821 175.800 0.168 0.000 1.105 328 F CA 1.379 59.512 58.000 0.221 0.000 1.239 328 F CB -0.090 39.002 39.000 0.153 0.000 0.991 328 F HN -0.036 nan 8.300 nan 0.000 0.474 329 D N -0.322 120.128 120.400 0.082 0.000 2.144 329 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 329 D C 2.267 178.275 176.300 -0.486 0.000 0.984 329 D CA 1.879 55.755 54.000 -0.207 0.000 0.834 329 D CB -0.646 40.005 40.800 -0.249 0.000 0.955 329 D HN 0.314 nan 8.370 nan 0.000 0.465 330 T N -0.235 114.109 114.554 -0.350 0.000 2.867 330 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 330 T C 1.546 176.088 174.700 -0.265 0.000 1.057 330 T CA 1.055 62.915 62.100 -0.400 0.000 1.136 330 T CB -0.087 68.502 68.868 -0.465 0.000 0.874 330 T HN 0.372 nan 8.240 nan 0.000 0.466 331 W N 1.649 122.785 121.300 -0.274 0.000 2.601 331 W HA 0.361 5.021 4.660 -0.000 0.000 0.292 331 W C 0.517 176.875 176.519 -0.267 0.000 1.153 331 W CA -0.438 56.785 57.345 -0.203 0.000 1.448 331 W CB -0.538 28.852 29.460 -0.116 0.000 1.113 331 W HN -0.137 nan 8.180 nan 0.000 0.548 332 V N 5.783 124.961 119.914 -1.226 0.000 2.644 332 V HA -0.130 3.990 4.120 -0.000 0.000 0.303 332 V C -0.647 174.875 176.094 -0.954 0.000 1.058 332 V CA 0.038 61.331 62.300 -1.678 0.000 1.228 332 V CB 0.971 32.036 31.823 -1.263 0.000 0.861 332 V HN 0.149 nan 8.190 nan 0.000 0.484 333 P HA -0.113 nan 4.420 nan 0.000 0.216 333 P C 0.634 177.782 177.300 -0.253 0.000 1.153 333 P CA 1.134 63.962 63.100 -0.453 0.000 0.844 333 P CB -0.114 31.361 31.700 -0.374 0.000 0.787 334 N N 0.129 118.687 118.700 -0.237 0.000 2.623 334 N HA -0.028 4.712 4.740 -0.000 0.000 0.263 334 N C -0.242 175.242 175.510 -0.043 0.000 1.218 334 N CA -0.628 52.350 53.050 -0.119 0.000 0.949 334 N CB -1.335 37.086 38.487 -0.111 0.000 1.270 334 N HN 0.073 nan 8.380 nan 0.000 0.507 335 F N 0.801 120.652 119.950 -0.165 0.000 2.518 335 F HA 0.468 4.995 4.527 -0.000 0.000 0.359 335 F C 1.190 177.020 175.800 0.050 0.000 1.118 335 F CA 0.027 57.981 58.000 -0.076 0.000 1.287 335 F CB 1.009 39.922 39.000 -0.145 0.000 1.132 335 F HN 0.116 nan 8.300 nan 0.000 0.587 336 G N 5.406 113.718 108.800 -0.814 0.000 2.850 336 G HA2 0.289 4.249 3.960 -0.000 0.000 0.207 336 G HA3 0.289 4.249 3.960 -0.000 0.000 0.207 336 G C -0.438 173.989 174.900 -0.789 0.000 1.174 336 G CA 0.388 45.258 45.100 -0.384 0.000 0.844 336 G HN 0.695 nan 8.290 nan 0.000 0.635 337 I N -1.171 118.874 120.570 -0.874 0.000 2.961 337 I HA 0.468 4.638 4.170 -0.000 0.000 0.303 337 I C -2.260 173.837 176.117 -0.034 0.000 1.505 337 I CA -0.932 60.098 61.300 -0.451 0.000 0.964 337 I CB 2.403 40.255 38.000 -0.245 0.000 1.348 337 I HN 0.180 nan 8.210 nan 0.000 0.508 338 Q N 3.755 123.669 119.800 0.191 0.000 2.304 338 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 338 Q C -1.281 174.720 176.000 0.002 0.000 1.035 338 Q CA -0.463 55.459 55.803 0.199 0.000 0.781 338 Q CB 1.746 30.614 28.738 0.217 0.000 1.261 338 Q HN 0.520 nan 8.270 nan 0.000 0.444 339 E N 3.115 123.277 120.200 -0.063 0.000 2.360 339 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 339 E C -1.514 174.963 176.600 -0.205 0.000 1.022 339 E CA -0.274 55.826 56.400 -0.500 0.000 0.887 339 E CB 0.543 30.136 29.700 -0.179 0.000 0.990 339 E HN 0.627 nan 8.360 nan 0.000 0.426 340 Y N 5.435 125.500 120.300 -0.392 0.000 2.322 340 Y HA 0.347 4.897 4.550 -0.000 0.000 0.324 340 Y C -1.441 174.318 175.900 -0.236 0.000 1.027 340 Y CA -0.986 56.979 58.100 -0.225 0.000 1.179 340 Y CB 0.873 39.282 38.460 -0.086 0.000 1.136 340 Y HN 0.539 nan 8.280 nan 0.000 0.449 341 M N 6.494 125.716 119.600 -0.630 0.000 2.243 341 M HA 0.514 4.994 4.480 -0.000 0.000 0.324 341 M C -0.375 175.419 176.300 -0.844 0.000 1.031 341 M CA -0.766 54.084 55.300 -0.750 0.000 0.949 341 M CB 1.842 34.084 32.600 -0.597 0.000 1.615 341 M HN 0.578 nan 8.290 nan 0.000 0.430 342 R N 2.059 122.093 120.500 -0.778 0.000 2.491 342 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 342 R C -0.256 175.877 176.300 -0.278 0.000 1.072 342 R CA -0.169 55.633 56.100 -0.497 0.000 1.048 342 R CB 0.444 30.562 30.300 -0.303 0.000 0.983 342 R HN 0.539 nan 8.270 nan 0.000 0.450 343 H N 0.489 119.561 119.070 0.002 0.000 2.508 343 H HA 0.092 4.648 4.556 -0.000 0.000 0.358 343 H C 0.554 175.928 175.328 0.077 0.000 1.212 343 H CA -0.140 55.949 56.048 0.068 0.000 1.356 343 H CB 1.310 31.131 29.762 0.099 0.000 1.525 343 H HN 0.611 nan 8.280 nan 0.000 0.578 344 T N -1.510 113.185 114.554 0.236 0.000 2.813 344 T HA 0.051 4.401 4.350 -0.000 0.000 0.297 344 T C 1.230 176.017 174.700 0.145 0.000 1.036 344 T CA -0.631 61.555 62.100 0.142 0.000 1.044 344 T CB 0.909 69.837 68.868 0.099 0.000 0.993 344 T HN 0.562 nan 8.240 nan 0.000 0.535 345 E N 0.611 120.875 120.200 0.107 0.000 2.085 345 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 345 E C 2.077 178.729 176.600 0.087 0.000 0.994 345 E CA 1.476 57.938 56.400 0.103 0.000 0.801 345 E CB -0.100 29.650 29.700 0.083 0.000 0.743 345 E HN 0.724 nan 8.360 nan 0.000 0.453 346 E N 0.188 120.416 120.200 0.046 0.000 2.058 346 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 346 E C 2.158 178.736 176.600 -0.035 0.000 0.997 346 E CA 1.618 57.994 56.400 -0.039 0.000 0.801 346 E CB -0.573 28.999 29.700 -0.215 0.000 0.746 346 E HN 0.128 nan 8.360 nan 0.000 0.450 347 T N 1.157 115.741 114.554 0.050 0.000 2.746 347 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 347 T C 1.159 175.979 174.700 0.199 0.000 1.039 347 T CA 1.526 63.724 62.100 0.163 0.000 1.142 347 T CB -0.386 68.614 68.868 0.219 0.000 0.866 347 T HN 0.105 nan 8.240 nan 0.000 0.444 348 D N 1.112 121.631 120.400 0.199 0.000 2.178 348 D HA 0.010 4.649 4.640 -0.000 0.000 0.201 348 D C 2.234 178.637 176.300 0.172 0.000 0.980 348 D CA 1.058 55.223 54.000 0.274 0.000 0.842 348 D CB -0.323 40.639 40.800 0.269 0.000 0.948 348 D HN 0.426 nan 8.370 nan 0.000 0.472 349 A N 0.252 123.136 122.820 0.106 0.000 1.930 349 A HA -0.058 4.261 4.320 -0.000 0.000 0.215 349 A C 2.444 180.048 177.584 0.034 0.000 1.176 349 A CA 0.708 52.783 52.037 0.063 0.000 0.632 349 A CB -0.461 18.581 19.000 0.069 0.000 0.819 349 A HN 0.132 nan 8.150 nan 0.000 0.445 350 V N -1.527 118.384 119.914 -0.005 0.000 2.515 350 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 350 V C 0.496 176.381 176.094 -0.348 0.000 1.058 350 V CA 1.067 63.256 62.300 -0.186 0.000 1.064 350 V CB -0.675 30.971 31.823 -0.295 0.000 0.675 350 V HN 0.489 nan 8.190 nan 0.000 0.461 351 F N 0.528 120.500 119.950 0.037 0.000 2.334 351 F HA 0.438 4.965 4.527 -0.000 0.000 0.343 351 F C -2.438 173.460 175.800 0.163 0.000 1.136 351 F CA -2.950 55.088 58.000 0.063 0.000 1.237 351 F CB 0.224 39.198 39.000 -0.043 0.000 1.525 351 F HN 0.029 nan 8.300 nan 0.000 0.528 352 P HA -0.000 nan 4.420 nan 0.000 0.261 352 P C -0.670 176.725 177.300 0.160 0.000 1.183 352 P CA 0.672 63.827 63.100 0.091 0.000 0.761 352 P CB 0.276 32.016 31.700 0.066 0.000 0.785 353 H N 0.530 119.613 119.070 0.021 0.000 2.961 353 H HA 0.426 4.982 4.556 -0.000 0.000 0.371 353 H C -1.307 174.002 175.328 -0.032 0.000 1.190 353 H CA -0.943 55.101 56.048 -0.007 0.000 1.138 353 H CB 1.611 31.258 29.762 -0.192 0.000 1.816 353 H HN 0.164 nan 8.280 nan 0.000 0.551 354 D N 2.048 122.584 120.400 0.226 0.000 2.540 354 D HA 0.191 4.830 4.640 -0.000 0.000 0.251 354 D C -1.275 175.282 176.300 0.428 0.000 1.159 354 D CA -0.200 53.965 54.000 0.275 0.000 0.974 354 D CB -0.741 40.239 40.800 0.300 0.000 0.996 354 D HN 0.472 nan 8.370 nan 0.000 0.512 355 Y N -0.070 120.501 120.300 0.451 0.000 2.565 355 Y HA 0.650 5.199 4.550 -0.000 0.000 0.330 355 Y C -1.891 174.271 175.900 0.436 0.000 1.150 355 Y CA -1.798 56.453 58.100 0.253 0.000 1.055 355 Y CB 0.191 38.682 38.460 0.051 0.000 1.337 355 Y HN 0.048 nan 8.280 nan 0.000 0.457 356 W N 2.938 124.480 121.300 0.403 0.000 3.075 356 W HA 0.791 5.450 4.660 -0.000 0.000 0.334 356 W C -2.462 174.256 176.519 0.332 0.000 1.243 356 W CA -2.068 55.471 57.345 0.322 0.000 1.170 356 W CB 1.089 30.655 29.460 0.176 0.000 1.452 356 W HN 0.724 nan 8.180 nan 0.000 0.572 357 F N 2.369 122.497 119.950 0.297 0.000 2.422 357 F HA 0.649 5.176 4.527 -0.000 0.000 0.333 357 F C -0.424 175.548 175.800 0.287 0.000 1.095 357 F CA -0.655 57.419 58.000 0.123 0.000 1.038 357 F CB 1.570 40.602 39.000 0.053 0.000 1.156 357 F HN 0.580 nan 8.300 nan 0.000 0.483 358 E N 5.094 124.889 120.200 -0.675 0.000 2.415 358 E HA 0.189 4.538 4.350 -0.000 0.000 0.302 358 E C -1.322 174.947 176.600 -0.552 0.000 0.907 358 E CA -0.695 55.499 56.400 -0.343 0.000 0.798 358 E CB 0.931 30.673 29.700 0.070 0.000 1.315 358 E HN 0.722 nan 8.360 nan 0.000 0.396 359 K N 2.799 122.941 120.400 -0.430 0.000 3.451 359 K HA -0.261 4.059 4.320 -0.000 0.000 0.273 359 K C 0.563 176.929 176.600 -0.389 0.000 0.944 359 K CA 0.839 56.973 56.287 -0.255 0.000 0.734 359 K CB -1.602 30.838 32.500 -0.099 0.000 1.437 359 K HN 1.043 nan 8.250 nan 0.000 0.454 360 G N -0.207 108.199 108.800 -0.656 0.000 2.148 360 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 360 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 360 G C -0.227 174.388 174.900 -0.476 0.000 0.981 360 G CA 0.818 45.618 45.100 -0.499 0.000 0.670 360 G HN 0.535 nan 8.290 nan 0.000 0.528 361 E N -1.051 118.687 120.200 -0.770 0.000 2.367 361 E HA 0.699 5.049 4.350 -0.000 0.000 0.273 361 E C -0.464 175.661 176.600 -0.792 0.000 0.903 361 E CA -0.941 55.062 56.400 -0.662 0.000 0.764 361 E CB 2.060 31.355 29.700 -0.675 0.000 1.252 361 E HN 0.144 nan 8.360 nan 0.000 0.446 362 L N 1.960 122.711 121.223 -0.787 0.000 2.331 362 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 362 L C -1.134 175.084 176.870 -1.086 0.000 1.022 362 L CA -0.691 53.728 54.840 -0.701 0.000 0.812 362 L CB 0.817 42.542 42.059 -0.557 0.000 1.257 362 L HN 0.464 nan 8.230 nan 0.000 0.435 363 F N 1.482 120.938 119.950 -0.823 0.000 2.547 363 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 363 F C -0.103 175.114 175.800 -0.972 0.000 1.121 363 F CA -0.755 56.641 58.000 -1.006 0.000 0.911 363 F CB 2.000 40.110 39.000 -1.483 0.000 1.179 363 F HN 0.007 nan 8.300 nan 0.000 0.443 364 V N 2.763 122.392 119.914 -0.475 0.000 2.617 364 V HA 0.801 4.921 4.120 -0.000 0.000 0.298 364 V C 0.322 176.386 176.094 -0.051 0.000 1.048 364 V CA -0.185 61.951 62.300 -0.273 0.000 0.964 364 V CB 1.537 33.092 31.823 -0.447 0.000 1.004 364 V HN 0.862 nan 8.190 nan 0.000 0.466 365 G N 3.198 112.134 108.800 0.225 0.000 2.588 365 G HA2 0.309 4.269 3.960 -0.000 0.000 0.281 365 G HA3 0.309 4.269 3.960 -0.000 0.000 0.281 365 G C 0.260 175.391 174.900 0.384 0.000 1.236 365 G CA -0.241 45.111 45.100 0.419 0.000 0.969 365 G HN 0.708 nan 8.290 nan 0.000 0.504 366 E N -0.276 120.121 120.200 0.330 0.000 2.479 366 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 366 E C 0.691 177.407 176.600 0.194 0.000 1.049 366 E CA 0.116 56.676 56.400 0.266 0.000 0.870 366 E CB -0.023 29.798 29.700 0.202 0.000 0.944 366 E HN 0.285 nan 8.360 nan 0.000 0.492 367 T N 3.885 118.567 114.554 0.213 0.000 2.867 367 T HA 0.083 4.433 4.350 -0.000 0.000 0.297 367 T C -2.375 172.395 174.700 0.117 0.000 0.989 367 T CA -0.890 61.301 62.100 0.152 0.000 1.159 367 T CB 0.558 69.529 68.868 0.171 0.000 0.928 367 T HN -0.059 nan 8.240 nan 0.000 0.538 368 P HA 0.286 nan 4.420 nan 0.000 0.265 368 P C 0.771 178.046 177.300 -0.041 0.000 1.187 368 P CA 0.950 64.041 63.100 -0.015 0.000 0.766 368 P CB 0.254 31.935 31.700 -0.032 0.000 0.820 369 G N 2.670 111.414 108.800 -0.093 0.000 2.587 369 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 369 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 369 G C 0.284 175.093 174.900 -0.152 0.000 1.327 369 G CA 0.218 45.223 45.100 -0.158 0.000 0.898 369 G HN 0.725 nan 8.290 nan 0.000 0.551 370 H N -0.083 118.979 119.070 -0.014 0.000 2.547 370 H HA 0.447 5.003 4.556 -0.000 0.000 0.266 370 H C 2.048 177.574 175.328 0.331 0.000 0.988 370 H CA 0.926 56.978 56.048 0.008 0.000 1.147 370 H CB -0.244 29.599 29.762 0.135 0.000 1.365 370 H HN 2.371 nan 8.280 nan 0.000 0.589 371 G N -0.261 108.790 108.800 0.418 0.000 2.162 371 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.260 371 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.260 371 G C -0.094 175.075 174.900 0.447 0.000 0.976 371 G CA 0.396 45.747 45.100 0.418 0.000 0.655 371 G HN 0.463 nan 8.290 nan 0.000 0.533 372 V N 0.024 120.317 119.914 0.631 0.000 2.815 372 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 372 V C -0.089 176.293 176.094 0.480 0.000 1.064 372 V CA -0.616 61.991 62.300 0.511 0.000 0.952 372 V CB 2.040 34.092 31.823 0.381 0.000 1.020 372 V HN 0.289 nan 8.190 nan 0.000 0.439 373 D N 0.873 121.504 120.400 0.385 0.000 2.664 373 D HA 0.556 5.196 4.640 -0.000 0.000 0.292 373 D C -1.556 174.917 176.300 0.289 0.000 1.214 373 D CA -0.432 53.772 54.000 0.340 0.000 0.932 373 D CB 2.722 43.680 40.800 0.263 0.000 1.420 373 D HN 0.543 nan 8.370 nan 0.000 0.471 374 I N 0.917 121.594 120.570 0.179 0.000 2.533 374 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 374 I C -1.296 174.787 176.117 -0.057 0.000 1.056 374 I CA -0.620 60.666 61.300 -0.024 0.000 1.057 374 I CB 1.775 39.738 38.000 -0.062 0.000 1.240 374 I HN 0.120 nan 8.210 nan 0.000 0.423 375 D N 7.012 127.342 120.400 -0.117 0.000 2.422 375 D HA 0.106 4.746 4.640 -0.000 0.000 0.227 375 D C 0.870 177.122 176.300 -0.080 0.000 1.190 375 D CA 0.149 54.112 54.000 -0.063 0.000 0.905 375 D CB 0.975 41.752 40.800 -0.039 0.000 1.034 375 D HN 0.599 nan 8.370 nan 0.000 0.507 376 E N 2.047 122.209 120.200 -0.063 0.000 2.085 376 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 376 E C 1.057 177.640 176.600 -0.029 0.000 0.994 376 E CA 1.136 57.504 56.400 -0.053 0.000 0.801 376 E CB 0.362 30.029 29.700 -0.055 0.000 0.743 376 E HN 0.471 nan 8.360 nan 0.000 0.453 377 E N 0.751 120.938 120.200 -0.022 0.000 2.077 377 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 377 E C 1.890 178.487 176.600 -0.005 0.000 0.989 377 E CA 0.543 56.935 56.400 -0.013 0.000 0.800 377 E CB -0.198 29.496 29.700 -0.011 0.000 0.746 377 E HN 0.096 nan 8.360 nan 0.000 0.452 378 L N 0.288 121.516 121.223 0.008 0.000 2.109 378 L HA 0.048 4.387 4.340 -0.000 0.000 0.207 378 L C 1.995 178.933 176.870 0.113 0.000 1.086 378 L CA 1.784 56.655 54.840 0.051 0.000 0.760 378 L CB -0.784 41.318 42.059 0.072 0.000 0.910 378 L HN 0.104 nan 8.230 nan 0.000 0.437 379 A N -0.282 122.574 122.820 0.060 0.000 1.933 379 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 379 A C 2.383 180.041 177.584 0.123 0.000 1.175 379 A CA 1.575 53.669 52.037 0.093 0.000 0.628 379 A CB -1.104 17.876 19.000 -0.034 0.000 0.814 379 A HN 0.543 nan 8.150 nan 0.000 0.444 380 A N -0.578 122.271 122.820 0.048 0.000 2.172 380 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 380 A C 1.873 179.449 177.584 -0.014 0.000 1.154 380 A CA 1.462 53.514 52.037 0.026 0.000 0.701 380 A CB -0.351 18.650 19.000 0.002 0.000 0.789 380 A HN 0.553 nan 8.150 nan 0.000 0.465 381 K N -1.469 118.884 120.400 -0.078 0.000 2.444 381 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 381 K C -0.967 175.363 176.600 -0.451 0.000 1.024 381 K CA 0.288 56.406 56.287 -0.281 0.000 1.077 381 K CB 0.122 32.372 32.500 -0.416 0.000 0.833 381 K HN 0.577 nan 8.250 nan 0.000 0.517 382 Y N 0.903 121.221 120.300 0.030 0.000 2.805 382 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 382 Y C -2.549 173.383 175.900 0.053 0.000 1.012 382 Y CA -3.257 54.867 58.100 0.040 0.000 1.262 382 Y CB 0.737 39.230 38.460 0.055 0.000 1.100 382 Y HN -0.085 nan 8.280 nan 0.000 0.559 383 P HA -0.098 nan 4.420 nan 0.000 0.268 383 P C -0.313 177.075 177.300 0.148 0.000 1.205 383 P CA -0.016 63.161 63.100 0.128 0.000 0.771 383 P CB 0.471 32.216 31.700 0.076 0.000 0.858 384 Y N 3.186 123.516 120.300 0.050 0.000 2.788 384 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 384 Y C 0.364 176.269 175.900 0.008 0.000 1.258 384 Y CA 0.514 58.630 58.100 0.027 0.000 1.503 384 Y CB 0.419 38.890 38.460 0.018 0.000 1.325 384 Y HN 0.183 nan 8.280 nan 0.000 0.614 385 K N 8.291 128.195 120.400 -0.827 0.000 2.668 385 K HA 0.403 4.723 4.320 -0.000 0.000 0.246 385 K C -3.136 172.962 176.600 -0.837 0.000 0.976 385 K CA -2.439 53.472 56.287 -0.625 0.000 0.902 385 K CB 1.091 33.422 32.500 -0.282 0.000 1.172 385 K HN 0.355 nan 8.250 nan 0.000 0.452 386 P HA 0.094 nan 4.420 nan 0.000 0.261 386 P C -1.046 176.040 177.300 -0.356 0.000 1.173 386 P CA 0.069 62.880 63.100 -0.481 0.000 0.760 386 P CB 0.756 32.340 31.700 -0.192 0.000 0.783 387 A N 3.593 126.175 122.820 -0.396 0.000 2.488 387 A HA 0.624 4.943 4.320 -0.000 0.000 0.295 387 A C -1.628 175.772 177.584 -0.307 0.000 1.045 387 A CA -0.574 51.312 52.037 -0.252 0.000 0.703 387 A CB 0.989 19.872 19.000 -0.195 0.000 1.271 387 A HN 0.391 nan 8.150 nan 0.000 0.400 388 Y N 0.970 121.221 120.300 -0.083 0.000 2.528 388 Y HA 0.657 5.207 4.550 -0.000 0.000 0.335 388 Y C 0.454 176.263 175.900 -0.150 0.000 1.093 388 Y CA -0.707 57.339 58.100 -0.090 0.000 1.134 388 Y CB 1.542 39.951 38.460 -0.085 0.000 1.253 388 Y HN 0.622 nan 8.280 nan 0.000 0.478 389 L N 3.242 124.465 121.223 -0.000 0.000 2.421 389 L HA 0.401 4.741 4.340 -0.000 0.000 0.263 389 L C -2.157 174.459 176.870 -0.425 0.000 1.122 389 L CA -1.801 52.881 54.840 -0.263 0.000 0.804 389 L CB 0.820 42.747 42.059 -0.220 0.000 1.150 389 L HN 0.391 nan 8.230 nan 0.000 0.457 390 P HA 0.182 nan 4.420 nan 0.000 0.274 390 P C -1.264 175.641 177.300 -0.657 0.000 1.256 390 P CA -0.315 62.307 63.100 -0.797 0.000 0.795 390 P CB 0.809 31.872 31.700 -1.062 0.000 1.038 391 V N -3.541 116.201 119.914 -0.287 0.000 3.074 391 V HA 0.963 5.083 4.120 -0.000 0.000 0.314 391 V C -0.894 175.277 176.094 0.128 0.000 1.117 391 V CA -1.409 60.879 62.300 -0.020 0.000 1.014 391 V CB 1.503 33.321 31.823 -0.008 0.000 1.057 391 V HN 0.660 nan 8.190 nan 0.000 0.438 392 A N 2.357 125.333 122.820 0.260 0.000 2.414 392 A HA 0.961 5.281 4.320 -0.000 0.000 0.306 392 A C -0.457 177.299 177.584 0.286 0.000 1.054 392 A CA -0.959 51.267 52.037 0.316 0.000 0.724 392 A CB 1.797 21.047 19.000 0.418 0.000 1.267 392 A HN 0.921 nan 8.150 nan 0.000 0.418 393 R N 1.184 121.831 120.500 0.246 0.000 2.686 393 R HA 0.560 4.900 4.340 -0.000 0.000 0.283 393 R C -0.825 175.570 176.300 0.158 0.000 0.978 393 R CA -0.739 55.481 56.100 0.199 0.000 0.897 393 R CB 1.861 32.236 30.300 0.124 0.000 1.192 393 R HN 0.706 nan 8.270 nan 0.000 0.457 394 L N 1.887 123.160 121.223 0.082 0.000 2.476 394 L HA 0.074 4.413 4.340 -0.000 0.000 0.255 394 L C 1.662 178.521 176.870 -0.018 0.000 1.218 394 L CA 0.058 54.875 54.840 -0.037 0.000 0.819 394 L CB 0.411 42.358 42.059 -0.187 0.000 1.119 394 L HN 0.677 nan 8.230 nan 0.000 0.485 395 E N 0.658 120.822 120.200 -0.059 0.000 2.209 395 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 395 E C 0.859 177.440 176.600 -0.032 0.000 0.993 395 E CA 1.455 57.827 56.400 -0.046 0.000 0.819 395 E CB -0.145 29.510 29.700 -0.075 0.000 0.745 395 E HN 0.699 nan 8.360 nan 0.000 0.477 396 D N -0.829 119.549 120.400 -0.037 0.000 2.340 396 D HA 0.027 4.666 4.640 -0.000 0.000 0.220 396 D C 1.294 177.593 176.300 -0.001 0.000 1.039 396 D CA 0.739 54.726 54.000 -0.021 0.000 0.866 396 D CB 0.434 41.218 40.800 -0.028 0.000 0.913 396 D HN 0.235 nan 8.370 nan 0.000 0.523 397 G N -0.428 108.379 108.800 0.011 0.000 2.195 397 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.224 397 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.224 397 G C 0.400 175.332 174.900 0.053 0.000 0.990 397 G CA 0.076 45.194 45.100 0.030 0.000 0.639 397 G HN 0.407 nan 8.290 nan 0.000 0.514 398 T N 2.389 116.975 114.554 0.053 0.000 2.831 398 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 398 T C 0.704 175.509 174.700 0.175 0.000 0.981 398 T CA 0.498 62.657 62.100 0.099 0.000 1.174 398 T CB 0.870 69.787 68.868 0.082 0.000 0.929 398 T HN 0.405 nan 8.240 nan 0.000 0.532 399 M N 5.043 124.751 119.600 0.180 0.000 2.269 399 M HA 0.197 4.676 4.480 -0.000 0.000 0.350 399 M C -0.493 176.021 176.300 0.357 0.000 1.429 399 M CA 0.304 55.727 55.300 0.204 0.000 1.063 399 M CB -0.090 32.587 32.600 0.129 0.000 1.841 399 M HN 0.709 nan 8.290 nan 0.000 0.455 400 W N 4.018 125.354 121.300 0.060 0.000 3.349 400 W HA 0.411 5.071 4.660 -0.000 0.000 0.325 400 W C -0.723 175.820 176.519 0.039 0.000 1.198 400 W CA -0.918 56.456 57.345 0.049 0.000 0.985 400 W CB 1.458 30.956 29.460 0.063 0.000 1.556 400 W HN 0.385 nan 8.180 nan 0.000 0.610 401 N N 2.126 120.559 118.700 -0.445 0.000 2.426 401 N HA 0.074 4.813 4.740 -0.000 0.000 0.257 401 N C -0.564 174.918 175.510 -0.047 0.000 1.002 401 N CA -0.218 52.647 53.050 -0.310 0.000 0.942 401 N CB 1.051 39.217 38.487 -0.535 0.000 1.112 401 N HN 0.338 nan 8.380 nan 0.000 0.499 402 W N 0.000 121.279 121.300 -0.035 0.000 2.388 402 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 402 W CA 0.000 57.391 57.345 0.076 0.000 1.226 402 W CB 0.000 29.511 29.460 0.085 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535