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 2qjn_1_C 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 XXXSLPSVTG WDTRKALNYV PKLFEELRKT DATA SEQUENCE YGFDHHLLHD GHHRYTPQEA ANLGKMLEPY QLFWLEDCTP AENQEAFRLV DATA SEQUENCE RQHTVTPLAV GEIFNTIWDA KDLIQNQLID 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 4.033 124.424 120.400 -0.015 0.000 2.508 2 K HA 0.630 4.951 4.320 0.000 0.000 0.260 2 K C -1.324 175.270 176.600 -0.009 0.000 0.949 2 K CA -0.850 55.427 56.287 -0.017 0.000 0.834 2 K CB 2.687 35.177 32.500 -0.016 0.000 1.365 2 K HN 0.632 nan 8.250 nan 0.000 0.437 3 I N 2.197 122.760 120.570 -0.012 0.000 2.471 3 I HA -0.032 4.138 4.170 0.000 0.000 0.286 3 I C 1.366 177.484 176.117 0.003 0.000 1.079 3 I CA 0.277 61.577 61.300 0.001 0.000 1.398 3 I CB 1.004 39.003 38.000 -0.002 0.000 1.403 3 I HN 0.857 nan 8.210 nan 0.000 0.530 4 T N 1.923 116.484 114.554 0.012 0.000 3.015 4 T HA 0.481 4.831 4.350 0.000 0.000 0.250 4 T C 0.396 175.102 174.700 0.010 0.000 1.057 4 T CA 0.009 62.114 62.100 0.009 0.000 1.066 4 T CB 0.506 69.382 68.868 0.013 0.000 0.959 4 T HN 0.645 nan 8.240 nan 0.000 0.488 5 A N 0.176 123.006 122.820 0.017 0.000 2.589 5 A HA 0.828 5.148 4.320 0.000 0.000 0.296 5 A C -1.384 176.215 177.584 0.025 0.000 1.062 5 A CA -0.582 51.464 52.037 0.015 0.000 0.686 5 A CB 1.064 20.069 19.000 0.008 0.000 1.282 5 A HN 0.910 nan 8.150 nan 0.000 0.404 6 A N 2.083 124.919 122.820 0.026 0.000 2.815 6 A HA 0.647 4.967 4.320 0.000 0.000 0.318 6 A C -0.256 177.350 177.584 0.037 0.000 1.186 6 A CA -0.432 51.629 52.037 0.041 0.000 0.754 6 A CB 0.397 19.426 19.000 0.049 0.000 1.151 6 A HN 0.709 nan 8.150 nan 0.000 0.452 7 R N 0.623 121.142 120.500 0.032 0.000 2.428 7 R HA 0.593 4.933 4.340 0.000 0.000 0.294 7 R C -0.809 175.518 176.300 0.045 0.000 1.000 7 R CA -0.612 55.504 56.100 0.027 0.000 0.960 7 R CB 2.029 32.334 30.300 0.008 0.000 1.076 7 R HN 0.343 nan 8.270 nan 0.000 0.475 8 V N 5.055 124.996 119.914 0.045 0.000 2.370 8 V HA 0.354 4.474 4.120 0.000 0.000 0.279 8 V C 0.079 176.209 176.094 0.060 0.000 1.029 8 V CA -0.470 61.867 62.300 0.062 0.000 0.870 8 V CB 1.284 33.140 31.823 0.056 0.000 0.984 8 V HN 0.585 nan 8.190 nan 0.000 0.451 9 I N 6.222 126.844 120.570 0.086 0.000 2.378 9 I HA 0.504 4.675 4.170 0.000 0.000 0.291 9 I C -0.462 175.734 176.117 0.132 0.000 0.992 9 I CA -0.325 61.029 61.300 0.090 0.000 1.154 9 I CB 1.689 39.739 38.000 0.083 0.000 1.315 9 I HN 0.419 nan 8.210 nan 0.000 0.448 10 I N 5.036 125.676 120.570 0.118 0.000 2.441 10 I HA 0.534 4.705 4.170 0.000 0.000 0.295 10 I C -0.006 176.226 176.117 0.191 0.000 0.994 10 I CA -0.289 61.106 61.300 0.159 0.000 1.144 10 I CB 2.109 40.168 38.000 0.099 0.000 1.314 10 I HN 0.506 nan 8.210 nan 0.000 0.445 11 T N 3.986 118.695 114.554 0.259 0.000 2.840 11 T HA 0.310 4.660 4.350 0.000 0.000 0.317 11 T C -1.689 173.170 174.700 0.266 0.000 1.401 11 T CA -0.406 61.850 62.100 0.259 0.000 1.028 11 T CB 1.592 70.597 68.868 0.228 0.000 1.317 11 T HN 0.722 nan 8.240 nan 0.000 0.495 12 C N 6.475 125.909 119.300 0.224 0.000 3.414 12 C HA 0.561 5.021 4.460 0.000 0.000 0.208 12 C C -2.370 172.644 174.990 0.041 0.000 1.422 12 C CA -1.504 57.573 59.018 0.098 0.000 1.437 12 C CB 0.052 27.804 27.740 0.020 0.000 1.850 12 C HN 0.647 nan 8.230 nan 0.000 0.481 13 P HA 0.304 nan 4.420 nan 0.000 0.220 13 P C 0.910 178.104 177.300 -0.177 0.000 1.806 13 P CA 1.331 64.132 63.100 -0.498 0.000 0.976 13 P CB -0.153 31.229 31.700 -0.530 0.000 1.952 14 G N 1.375 110.116 108.800 -0.098 0.000 2.391 14 G HA2 -0.161 3.799 3.960 0.000 0.000 0.204 14 G HA3 -0.161 3.799 3.960 0.000 0.000 0.204 14 G C 0.089 174.941 174.900 -0.079 0.000 1.012 14 G CA -0.046 45.029 45.100 -0.042 0.000 0.651 14 G HN 0.707 nan 8.290 nan 0.000 0.494 15 R N -0.663 119.743 120.500 -0.157 0.000 2.728 15 R HA 0.562 4.902 4.340 0.000 0.000 0.274 15 R C -1.349 174.665 176.300 -0.477 0.000 1.032 15 R CA -0.921 54.994 56.100 -0.308 0.000 0.866 15 R CB -0.039 30.052 30.300 -0.349 0.000 1.263 15 R HN 0.026 nan 8.270 nan 0.000 0.475 16 N N 0.617 119.060 118.700 -0.429 0.000 2.513 16 N HA 0.274 5.014 4.740 0.000 0.000 0.268 16 N C -1.216 174.022 175.510 -0.452 0.000 1.180 16 N CA 0.494 53.376 53.050 -0.281 0.000 0.948 16 N CB 0.259 38.689 38.487 -0.095 0.000 1.083 16 N HN 0.282 nan 8.380 nan 0.000 0.455 17 F N 0.117 120.165 119.950 0.163 0.000 2.569 17 F HA 0.370 4.897 4.527 0.001 0.000 0.312 17 F C -0.124 175.789 175.800 0.188 0.000 1.109 17 F CA -0.872 57.221 58.000 0.156 0.000 0.919 17 F CB 1.482 40.603 39.000 0.202 0.000 1.211 17 F HN -0.012 nan 8.300 nan 0.000 0.446 18 V N 2.168 122.288 119.914 0.344 0.000 2.495 18 V HA 0.705 4.826 4.120 0.000 0.000 0.298 18 V C -0.499 175.730 176.094 0.226 0.000 1.031 18 V CA -0.482 61.963 62.300 0.242 0.000 0.871 18 V CB 2.075 33.995 31.823 0.161 0.000 0.988 18 V HN 0.834 nan 8.190 nan 0.000 0.432 19 T N 5.506 120.194 114.554 0.223 0.000 2.876 19 T HA 0.620 4.970 4.350 0.000 0.000 0.289 19 T C -0.952 173.846 174.700 0.163 0.000 1.014 19 T CA -0.415 61.811 62.100 0.210 0.000 0.986 19 T CB 1.836 70.889 68.868 0.309 0.000 1.021 19 T HN 0.429 nan 8.240 nan 0.000 0.458 20 L N 2.719 124.034 121.223 0.154 0.000 2.307 20 L HA 0.684 5.025 4.340 0.000 0.000 0.284 20 L C -0.369 176.584 176.870 0.139 0.000 1.023 20 L CA -0.356 54.563 54.840 0.132 0.000 0.810 20 L CB 1.049 43.187 42.059 0.131 0.000 1.231 20 L HN 0.562 nan 8.230 nan 0.000 0.423 21 K N 6.001 126.463 120.400 0.103 0.000 2.450 21 K HA 0.523 4.843 4.320 0.000 0.000 0.257 21 K C -1.408 175.239 176.600 0.079 0.000 0.953 21 K CA -0.443 55.898 56.287 0.090 0.000 0.844 21 K CB 0.868 33.375 32.500 0.012 0.000 1.103 21 K HN 0.689 nan 8.250 nan 0.000 0.429 22 I N 4.252 124.892 120.570 0.117 0.000 2.312 22 I HA 0.182 4.352 4.170 0.000 0.000 0.290 22 I C -0.103 176.087 176.117 0.121 0.000 1.008 22 I CA -0.485 60.875 61.300 0.099 0.000 1.226 22 I CB 1.416 39.474 38.000 0.096 0.000 1.371 22 I HN 0.563 nan 8.210 nan 0.000 0.468 23 E N 4.362 124.612 120.200 0.084 0.000 2.214 23 E HA 0.487 4.837 4.350 0.000 0.000 0.274 23 E C -0.293 176.350 176.600 0.072 0.000 0.977 23 E CA -0.641 55.819 56.400 0.100 0.000 0.827 23 E CB 2.039 31.770 29.700 0.051 0.000 1.130 23 E HN 0.630 nan 8.360 nan 0.000 0.394 24 T N -2.125 112.474 114.554 0.076 0.000 2.910 24 T HA 0.191 4.541 4.350 0.000 0.000 0.287 24 T C 0.324 175.044 174.700 0.034 0.000 1.050 24 T CA -0.858 61.267 62.100 0.041 0.000 1.011 24 T CB 1.177 70.062 68.868 0.028 0.000 1.195 24 T HN 0.484 nan 8.240 nan 0.000 0.540 25 D N -0.882 119.528 120.400 0.018 0.000 2.319 25 D HA 0.067 4.707 4.640 0.000 0.000 0.230 25 D C 0.960 177.267 176.300 0.012 0.000 1.094 25 D CA 0.081 54.089 54.000 0.014 0.000 0.856 25 D CB 0.160 40.964 40.800 0.005 0.000 0.915 25 D HN 0.464 nan 8.370 nan 0.000 0.517 26 Q N -0.497 119.311 119.800 0.013 0.000 2.155 26 Q HA 0.376 4.716 4.340 0.000 0.000 0.220 26 Q C 1.247 177.254 176.000 0.011 0.000 0.819 26 Q CA 0.414 56.221 55.803 0.006 0.000 1.032 26 Q CB 0.484 29.218 28.738 -0.005 0.000 1.151 26 Q HN 0.279 nan 8.270 nan 0.000 0.487 27 G N -0.414 108.404 108.800 0.031 0.000 2.990 27 G HA2 -0.336 3.624 3.960 0.000 0.000 0.225 27 G HA3 -0.336 3.624 3.960 0.000 0.000 0.225 27 G C 0.268 175.207 174.900 0.064 0.000 1.304 27 G CA 0.147 45.276 45.100 0.048 0.000 0.816 27 G HN 0.480 nan 8.290 nan 0.000 0.528 28 V N 2.507 122.423 119.914 0.005 0.000 3.032 28 V HA 0.498 4.618 4.120 0.000 0.000 0.307 28 V C 0.277 176.391 176.094 0.034 0.000 1.097 28 V CA 0.976 63.239 62.300 -0.061 0.000 1.191 28 V CB 0.430 32.203 31.823 -0.082 0.000 0.964 28 V HN 1.503 nan 8.190 nan 0.000 0.494 29 Y N 3.058 123.359 120.300 0.001 0.000 2.625 29 Y HA 0.910 5.460 4.550 0.001 0.000 0.338 29 Y C -0.232 175.674 175.900 0.009 0.000 1.123 29 Y CA -0.924 57.182 58.100 0.011 0.000 1.046 29 Y CB 1.400 39.874 38.460 0.023 0.000 1.299 29 Y HN 0.853 nan 8.280 nan 0.000 0.464 30 G N 1.047 110.042 108.800 0.326 0.000 2.660 30 G HA2 0.678 4.638 3.960 0.000 0.000 0.294 30 G HA3 0.678 4.638 3.960 0.000 0.000 0.294 30 G C -1.757 173.322 174.900 0.298 0.000 1.369 30 G CA -0.992 44.242 45.100 0.223 0.000 0.912 30 G HN 1.197 nan 8.290 nan 0.000 0.479 31 I N -1.479 119.286 120.570 0.326 0.000 2.828 31 I HA 0.974 5.144 4.170 0.000 0.000 0.302 31 I C -0.051 176.290 176.117 0.373 0.000 1.101 31 I CA -1.245 60.255 61.300 0.335 0.000 1.031 31 I CB 2.604 40.816 38.000 0.353 0.000 1.231 31 I HN 0.801 nan 8.210 nan 0.000 0.427 32 G N 1.950 110.901 108.800 0.251 0.000 2.659 32 G HA2 0.418 4.379 3.960 0.000 0.000 0.296 32 G HA3 0.418 4.379 3.960 0.000 0.000 0.296 32 G C -2.158 172.819 174.900 0.128 0.000 1.369 32 G CA -0.423 44.794 45.100 0.194 0.000 0.937 32 G HN 0.718 nan 8.290 nan 0.000 0.485 33 D N -0.016 120.425 120.400 0.069 0.000 2.255 33 D HA 0.570 5.210 4.640 0.000 0.000 0.249 33 D C 0.632 176.985 176.300 0.087 0.000 1.078 33 D CA 0.160 54.186 54.000 0.043 0.000 0.896 33 D CB 1.713 42.494 40.800 -0.032 0.000 1.194 33 D HN 0.508 nan 8.370 nan 0.000 0.429 34 A N 2.511 125.395 122.820 0.107 0.000 2.624 34 A HA 0.199 4.519 4.320 0.000 0.000 0.287 34 A C 0.377 178.028 177.584 0.111 0.000 1.087 34 A CA -0.377 51.723 52.037 0.105 0.000 0.964 34 A CB -0.070 18.995 19.000 0.110 0.000 1.231 34 A HN 0.461 nan 8.150 nan 0.000 0.551 35 T N 1.214 115.850 114.554 0.137 0.000 2.817 35 T HA 0.331 4.682 4.350 0.000 0.000 0.295 35 T C -0.444 174.328 174.700 0.121 0.000 0.958 35 T CA 0.679 62.872 62.100 0.155 0.000 1.157 35 T CB 0.608 69.623 68.868 0.244 0.000 0.898 35 T HN 0.305 nan 8.240 nan 0.000 0.536 36 L N 5.055 126.335 121.223 0.095 0.000 2.384 36 L HA 0.415 4.755 4.340 0.000 0.000 0.261 36 L C -0.138 176.773 176.870 0.068 0.000 1.024 36 L CA -0.759 54.129 54.840 0.080 0.000 0.899 36 L CB 0.643 42.736 42.059 0.057 0.000 1.243 36 L HN 0.434 nan 8.230 nan 0.000 0.449 37 N N 3.357 122.102 118.700 0.075 0.000 2.301 37 N HA 0.227 4.967 4.740 0.000 0.000 0.267 37 N C 1.334 176.863 175.510 0.031 0.000 1.304 37 N CA 1.825 54.902 53.050 0.046 0.000 0.851 37 N CB 0.514 39.047 38.487 0.077 0.000 1.070 37 N HN 0.903 nan 8.380 nan 0.000 0.483 38 G N 3.549 112.336 108.800 -0.021 0.000 2.217 38 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 38 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 38 G C 0.535 175.417 174.900 -0.030 0.000 0.990 38 G CA 0.151 45.221 45.100 -0.049 0.000 0.627 38 G HN 0.617 nan 8.290 nan 0.000 0.522 39 R N -0.220 120.288 120.500 0.012 0.000 2.582 39 R HA 0.280 4.621 4.340 0.000 0.000 0.453 39 R C 1.159 177.480 176.300 0.035 0.000 0.969 39 R CA 0.358 56.476 56.100 0.031 0.000 1.113 39 R CB 0.189 30.517 30.300 0.046 0.000 1.507 39 R HN 0.402 nan 8.270 nan 0.000 0.587 40 E N 0.900 121.127 120.200 0.046 0.000 2.114 40 E HA -0.149 4.201 4.350 0.000 0.000 0.199 40 E C 1.594 178.201 176.600 0.011 0.000 1.008 40 E CA 1.311 57.746 56.400 0.058 0.000 0.810 40 E CB -0.082 29.695 29.700 0.128 0.000 0.739 40 E HN 0.243 nan 8.360 nan 0.000 0.456 41 L N 0.809 122.004 121.223 -0.045 0.000 2.291 41 L HA -0.094 4.246 4.340 0.000 0.000 0.214 41 L C 2.346 179.209 176.870 -0.011 0.000 1.120 41 L CA 1.045 55.829 54.840 -0.093 0.000 0.799 41 L CB -0.666 41.288 42.059 -0.177 0.000 0.925 41 L HN 0.219 nan 8.230 nan 0.000 0.446 42 S N -0.548 115.167 115.700 0.024 0.000 2.383 42 S HA -0.111 4.359 4.470 0.000 0.000 0.227 42 S C 1.855 176.520 174.600 0.109 0.000 1.026 42 S CA 0.975 59.214 58.200 0.065 0.000 0.981 42 S CB -0.632 62.604 63.200 0.059 0.000 0.818 42 S HN 0.189 nan 8.310 nan 0.000 0.472 43 V N 1.607 121.569 119.914 0.080 0.000 2.548 43 V HA -0.055 4.065 4.120 0.000 0.000 0.249 43 V C 2.627 178.801 176.094 0.133 0.000 1.055 43 V CA 1.165 63.526 62.300 0.103 0.000 1.065 43 V CB -0.718 31.139 31.823 0.058 0.000 0.681 43 V HN 0.423 nan 8.190 nan 0.000 0.462 44 V N 0.678 120.639 119.914 0.077 0.000 2.287 44 V HA -0.293 3.827 4.120 0.000 0.000 0.248 44 V C 2.746 178.880 176.094 0.066 0.000 1.053 44 V CA 2.291 64.624 62.300 0.054 0.000 1.027 44 V CB -1.105 30.712 31.823 -0.011 0.000 0.646 44 V HN 0.563 nan 8.190 nan 0.000 0.447 45 A N -1.393 121.467 122.820 0.068 0.000 1.898 45 A HA -0.257 4.063 4.320 0.000 0.000 0.216 45 A C 2.149 179.808 177.584 0.125 0.000 1.181 45 A CA 1.953 54.024 52.037 0.057 0.000 0.620 45 A CB -0.806 18.230 19.000 0.059 0.000 0.819 45 A HN 0.624 nan 8.150 nan 0.000 0.442 46 Y N 0.224 120.588 120.300 0.107 0.000 2.165 46 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 46 Y C 2.050 178.036 175.900 0.144 0.000 1.155 46 Y CA 2.082 60.288 58.100 0.178 0.000 1.164 46 Y CB -0.137 38.385 38.460 0.104 0.000 0.978 46 Y HN 0.242 nan 8.280 nan 0.000 0.513 47 L N -0.631 120.765 121.223 0.289 0.000 2.034 47 L HA -0.196 4.144 4.340 0.000 0.000 0.203 47 L C 2.608 179.525 176.870 0.078 0.000 1.074 47 L CA 1.621 56.576 54.840 0.192 0.000 0.748 47 L CB -0.679 41.481 42.059 0.168 0.000 0.905 47 L HN 0.194 nan 8.230 nan 0.000 0.439 48 Q N -0.212 119.612 119.800 0.040 0.000 2.050 48 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 48 Q C 1.989 177.938 176.000 -0.085 0.000 0.980 48 Q CA 1.597 57.392 55.803 -0.013 0.000 0.840 48 Q CB 0.236 28.964 28.738 -0.016 0.000 0.898 48 Q HN 0.364 nan 8.270 nan 0.000 0.424 49 E N -1.101 118.989 120.200 -0.183 0.000 2.230 49 E HA -0.073 4.277 4.350 0.000 0.000 0.192 49 E C 1.507 177.755 176.600 -0.587 0.000 0.987 49 E CA 0.843 56.998 56.400 -0.409 0.000 0.841 49 E CB 0.221 29.572 29.700 -0.582 0.000 0.783 49 E HN 0.541 nan 8.360 nan 0.000 0.481 50 H N -0.918 118.096 119.070 -0.093 0.000 2.179 50 H HA 0.193 4.749 4.556 0.000 0.000 0.246 50 H C 2.278 177.560 175.328 -0.077 0.000 0.904 50 H CA 0.477 56.445 56.048 -0.132 0.000 1.113 50 H CB 0.046 29.628 29.762 -0.300 0.000 1.396 50 H HN -0.102 nan 8.280 nan 0.000 0.484 51 V N 2.010 121.964 119.914 0.066 0.000 2.270 51 V HA -0.179 3.942 4.120 0.000 0.000 0.245 51 V C 2.872 179.025 176.094 0.099 0.000 1.043 51 V CA 1.763 64.129 62.300 0.110 0.000 1.014 51 V CB -1.081 30.849 31.823 0.177 0.000 0.645 51 V HN 0.430 nan 8.190 nan 0.000 0.447 52 A N 0.755 123.618 122.820 0.072 0.000 1.884 52 A HA -0.201 4.119 4.320 0.000 0.000 0.219 52 A C 0.630 178.237 177.584 0.038 0.000 1.197 52 A CA 2.503 54.572 52.037 0.053 0.000 0.637 52 A CB -2.104 16.917 19.000 0.035 0.000 0.827 52 A HN 0.532 nan 8.150 nan 0.000 0.450 53 P HA -0.122 nan 4.420 nan 0.000 0.217 53 P C 1.399 178.720 177.300 0.035 0.000 1.148 53 P CA 1.375 64.487 63.100 0.019 0.000 0.828 53 P CB -0.264 31.440 31.700 0.007 0.000 0.783 54 C N -1.830 117.511 119.300 0.068 0.000 2.446 54 C HA 0.018 4.478 4.460 0.000 0.000 0.279 54 C C 2.574 177.573 174.990 0.014 0.000 1.366 54 C CA 0.451 59.524 59.018 0.092 0.000 1.763 54 C CB -1.725 26.160 27.740 0.242 0.000 1.929 54 C HN 0.208 nan 8.230 nan 0.000 0.509 55 L N 0.597 121.833 121.223 0.021 0.000 2.217 55 L HA 0.035 4.375 4.340 0.000 0.000 0.211 55 L C 0.769 177.621 176.870 -0.029 0.000 1.107 55 L CA 0.451 55.281 54.840 -0.017 0.000 0.783 55 L CB -0.496 41.577 42.059 0.022 0.000 0.919 55 L HN 0.221 nan 8.230 nan 0.000 0.442 56 I N 1.543 122.106 120.570 -0.011 0.000 2.821 56 I HA -0.041 4.130 4.170 0.000 0.000 0.294 56 I C 1.504 177.605 176.117 -0.027 0.000 1.210 56 I CA 1.302 62.594 61.300 -0.012 0.000 1.430 56 I CB -0.634 37.364 38.000 -0.004 0.000 1.356 56 I HN 0.429 nan 8.210 nan 0.000 0.563 57 G N 5.511 114.295 108.800 -0.026 0.000 2.217 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 57 G C 0.403 175.275 174.900 -0.048 0.000 0.990 57 G CA -0.173 44.907 45.100 -0.032 0.000 0.627 57 G HN 0.490 nan 8.290 nan 0.000 0.522 58 M N 0.845 120.406 119.600 -0.065 0.000 2.247 58 M HA 0.342 4.823 4.480 0.000 0.000 0.326 58 M C 0.057 176.320 176.300 -0.062 0.000 1.134 58 M CA -0.428 54.820 55.300 -0.086 0.000 1.136 58 M CB 0.551 33.073 32.600 -0.131 0.000 1.454 58 M HN 0.123 nan 8.290 nan 0.000 0.467 59 D N 3.285 123.647 120.400 -0.063 0.000 2.336 59 D HA 0.138 4.778 4.640 0.000 0.000 0.249 59 D C -1.612 174.653 176.300 -0.058 0.000 1.213 59 D CA -1.987 51.982 54.000 -0.052 0.000 0.870 59 D CB 0.930 41.700 40.800 -0.049 0.000 1.076 59 D HN 0.241 nan 8.370 nan 0.000 0.483 60 P HA -0.114 nan 4.420 nan 0.000 0.225 60 P C 0.957 178.200 177.300 -0.096 0.000 1.148 60 P CA 0.597 63.661 63.100 -0.060 0.000 0.779 60 P CB 0.405 32.081 31.700 -0.040 0.000 0.780 61 R N 0.016 120.461 120.500 -0.092 0.000 2.189 61 R HA 0.041 4.381 4.340 0.000 0.000 0.218 61 R C 1.383 177.600 176.300 -0.138 0.000 1.074 61 R CA 0.477 56.506 56.100 -0.119 0.000 0.991 61 R CB -0.288 29.960 30.300 -0.086 0.000 0.883 61 R HN 0.207 nan 8.270 nan 0.000 0.457 62 R N 1.518 121.957 120.500 -0.102 0.000 4.164 62 R HA 0.128 4.469 4.340 0.000 0.000 0.195 62 R C 0.899 177.150 176.300 -0.082 0.000 1.712 62 R CA -0.115 55.937 56.100 -0.080 0.000 1.457 62 R CB -0.122 30.150 30.300 -0.046 0.000 1.387 62 R HN 0.234 nan 8.270 nan 0.000 0.785 63 I N 0.493 120.959 120.570 -0.172 0.000 2.127 63 I HA -0.333 3.837 4.170 0.000 0.000 0.241 63 I C 2.405 178.525 176.117 0.004 0.000 1.075 63 I CA 1.428 62.613 61.300 -0.191 0.000 1.334 63 I CB -0.113 37.546 38.000 -0.567 0.000 1.040 63 I HN 0.359 nan 8.210 nan 0.000 0.405 64 E N 1.343 121.548 120.200 0.009 0.000 2.051 64 E HA -0.286 4.065 4.350 0.000 0.000 0.192 64 E C 1.686 178.401 176.600 0.192 0.000 0.991 64 E CA 1.911 58.376 56.400 0.108 0.000 0.799 64 E CB -0.202 29.532 29.700 0.058 0.000 0.748 64 E HN 0.429 nan 8.360 nan 0.000 0.449 65 D N -0.914 119.561 120.400 0.125 0.000 2.117 65 D HA -0.144 4.496 4.640 0.000 0.000 0.197 65 D C 1.731 178.152 176.300 0.201 0.000 0.987 65 D CA 1.376 55.465 54.000 0.147 0.000 0.829 65 D CB -0.019 40.826 40.800 0.075 0.000 0.961 65 D HN 0.182 nan 8.370 nan 0.000 0.460 66 I N -0.234 120.430 120.570 0.156 0.000 2.252 66 I HA -0.162 4.008 4.170 0.000 0.000 0.245 66 I C 2.123 178.406 176.117 0.278 0.000 1.102 66 I CA 0.792 62.194 61.300 0.169 0.000 1.385 66 I CB -1.512 36.541 38.000 0.087 0.000 1.064 66 I HN 0.355 nan 8.210 nan 0.000 0.414 67 W N 2.283 123.663 121.300 0.133 0.000 2.333 67 W HA -0.248 4.412 4.660 0.001 0.000 0.316 67 W C 2.720 179.364 176.519 0.209 0.000 1.215 67 W CA 1.595 59.036 57.345 0.160 0.000 1.278 67 W CB -0.095 29.442 29.460 0.128 0.000 1.154 67 W HN 0.128 nan 8.180 nan 0.000 0.486 68 Q N -0.866 119.292 119.800 0.596 0.000 2.124 68 Q HA -0.266 4.075 4.340 0.000 0.000 0.202 68 Q C 1.935 178.109 176.000 0.290 0.000 0.977 68 Q CA 1.912 58.009 55.803 0.489 0.000 0.850 68 Q CB -1.398 27.578 28.738 0.397 0.000 0.901 68 Q HN 0.589 nan 8.270 nan 0.000 0.429 69 Y N 1.125 121.509 120.300 0.139 0.000 2.145 69 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 69 Y C 2.215 178.132 175.900 0.028 0.000 1.145 69 Y CA 1.425 59.570 58.100 0.074 0.000 1.148 69 Y CB -0.115 38.382 38.460 0.062 0.000 0.981 69 Y HN -0.143 nan 8.280 nan 0.000 0.507 70 V N -0.457 119.536 119.914 0.133 0.000 2.453 70 V HA -0.259 3.861 4.120 0.000 0.000 0.247 70 V C 1.958 177.973 176.094 -0.133 0.000 1.048 70 V CA 2.016 64.315 62.300 -0.002 0.000 1.049 70 V CB -1.056 30.794 31.823 0.046 0.000 0.672 70 V HN 0.565 nan 8.190 nan 0.000 0.457 71 Y N 1.491 121.582 120.300 -0.348 0.000 2.133 71 Y HA -0.161 4.390 4.550 0.001 0.000 0.287 71 Y C 2.719 178.505 175.900 -0.189 0.000 1.134 71 Y CA 1.763 59.616 58.100 -0.413 0.000 1.133 71 Y CB -0.123 37.855 38.460 -0.804 0.000 0.987 71 Y HN 0.069 nan 8.280 nan 0.000 0.502 72 R N -0.700 119.733 120.500 -0.112 0.000 2.075 72 R HA 0.020 4.360 4.340 0.000 0.000 0.226 72 R C 2.539 178.715 176.300 -0.206 0.000 1.114 72 R CA 0.920 56.930 56.100 -0.149 0.000 0.972 72 R CB -0.879 29.452 30.300 0.053 0.000 0.869 72 R HN 0.456 nan 8.270 nan 0.000 0.437 73 G N 1.091 109.743 108.800 -0.247 0.000 2.470 73 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 73 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 73 G C 1.486 176.239 174.900 -0.244 0.000 1.121 73 G CA 0.724 45.624 45.100 -0.334 0.000 0.766 73 G HN 0.386 nan 8.290 nan 0.000 0.553 74 A N -1.161 121.538 122.820 -0.201 0.000 2.067 74 A HA 0.170 4.490 4.320 0.000 0.000 0.219 74 A C 1.502 179.028 177.584 -0.097 0.000 1.158 74 A CA 1.677 53.661 52.037 -0.088 0.000 0.661 74 A CB -0.315 18.677 19.000 -0.012 0.000 0.801 74 A HN 0.888 nan 8.150 nan 0.000 0.452 75 Y N -3.175 116.892 120.300 -0.387 0.000 2.760 75 Y HA -0.322 4.228 4.550 0.000 0.000 0.484 75 Y C -0.223 175.327 175.900 -0.585 0.000 1.172 75 Y CA 1.774 59.529 58.100 -0.575 0.000 2.808 75 Y CB -1.591 36.365 38.460 -0.839 0.000 0.948 75 Y HN 0.421 nan 8.280 nan 0.000 0.551 76 W N 4.900 126.118 121.300 -0.136 0.000 2.416 76 W HA 0.573 5.233 4.660 0.001 0.000 0.318 76 W C 0.440 176.829 176.519 -0.217 0.000 1.150 76 W CA -0.489 56.748 57.345 -0.180 0.000 1.392 76 W CB 0.328 29.754 29.460 -0.058 0.000 1.311 76 W HN -0.078 nan 8.180 nan 0.000 0.436 77 R N 2.793 123.199 120.500 -0.156 0.000 2.528 77 R HA 0.709 5.050 4.340 0.000 0.000 0.271 77 R C 0.383 176.624 176.300 -0.097 0.000 1.056 77 R CA -0.891 55.043 56.100 -0.277 0.000 1.117 77 R CB 0.802 30.838 30.300 -0.440 0.000 1.085 77 R HN 0.527 nan 8.270 nan 0.000 0.530 78 R N -0.656 119.815 120.500 -0.048 0.000 3.936 78 R HA -0.162 4.178 4.340 0.000 0.000 0.451 78 R C -0.262 176.057 176.300 0.031 0.000 0.241 78 R CA 0.670 56.830 56.100 0.099 0.000 1.423 78 R CB -1.313 29.075 30.300 0.146 0.000 1.085 78 R HN 1.085 nan 8.270 nan 0.000 0.524 79 G N -1.001 107.826 108.800 0.044 0.000 2.674 79 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 79 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 79 G C -2.047 172.849 174.900 -0.006 0.000 1.195 79 G CA -0.452 44.654 45.100 0.009 0.000 0.776 79 G HN 0.408 nan 8.290 nan 0.000 0.654 80 P HA -0.090 nan 4.420 nan 0.000 0.215 80 P C 2.017 179.291 177.300 -0.044 0.000 1.153 80 P CA 1.919 65.021 63.100 0.003 0.000 0.853 80 P CB 0.115 31.826 31.700 0.019 0.000 0.788 81 V N 0.443 120.306 119.914 -0.086 0.000 2.270 81 V HA -0.186 3.934 4.120 0.000 0.000 0.245 81 V C 2.731 178.594 176.094 -0.385 0.000 1.043 81 V CA 2.646 64.846 62.300 -0.167 0.000 1.014 81 V CB -2.004 29.741 31.823 -0.129 0.000 0.645 81 V HN 0.161 nan 8.190 nan 0.000 0.447 82 T N 0.255 114.539 114.554 -0.450 0.000 2.652 82 T HA -0.214 4.137 4.350 0.000 0.000 0.267 82 T C 1.888 176.398 174.700 -0.317 0.000 1.039 82 T CA 1.742 63.485 62.100 -0.595 0.000 1.153 82 T CB -0.315 68.390 68.868 -0.272 0.000 0.863 82 T HN 0.194 nan 8.240 nan 0.000 0.428 83 M N 0.453 119.971 119.600 -0.137 0.000 2.394 83 M HA 0.149 4.629 4.480 0.000 0.000 0.264 83 M C 2.221 178.515 176.300 -0.010 0.000 1.073 83 M CA 1.015 56.295 55.300 -0.034 0.000 1.111 83 M CB -0.998 31.631 32.600 0.048 0.000 1.401 83 M HN 0.033 nan 8.290 nan 0.000 0.448 84 R N 0.673 121.149 120.500 -0.039 0.000 2.073 84 R HA 0.079 4.419 4.340 0.000 0.000 0.229 84 R C 2.277 178.584 176.300 0.011 0.000 1.120 84 R CA 1.624 57.729 56.100 0.008 0.000 0.967 84 R CB -0.706 29.598 30.300 0.006 0.000 0.862 84 R HN 0.365 nan 8.270 nan 0.000 0.436 85 A N 0.382 123.165 122.820 -0.061 0.000 1.877 85 A HA -0.128 4.192 4.320 0.000 0.000 0.216 85 A C 2.174 179.790 177.584 0.053 0.000 1.186 85 A CA 1.491 53.536 52.037 0.014 0.000 0.620 85 A CB -0.606 18.390 19.000 -0.007 0.000 0.822 85 A HN 0.284 nan 8.150 nan 0.000 0.443 86 I N -0.270 120.298 120.570 -0.003 0.000 2.226 86 I HA -0.284 3.887 4.170 0.000 0.000 0.245 86 I C 2.968 179.143 176.117 0.098 0.000 1.100 86 I CA 1.028 62.318 61.300 -0.017 0.000 1.374 86 I CB -0.374 37.514 38.000 -0.187 0.000 1.057 86 I HN 0.373 nan 8.210 nan 0.000 0.413 87 A N 0.844 123.740 122.820 0.127 0.000 1.902 87 A HA -0.170 4.150 4.320 0.000 0.000 0.217 87 A C 2.572 180.264 177.584 0.180 0.000 1.181 87 A CA 1.857 54.006 52.037 0.187 0.000 0.623 87 A CB -0.826 18.264 19.000 0.149 0.000 0.818 87 A HN 0.429 nan 8.150 nan 0.000 0.443 88 A N -0.540 122.366 122.820 0.142 0.000 1.883 88 A HA -0.043 4.277 4.320 0.000 0.000 0.217 88 A C 2.255 179.939 177.584 0.168 0.000 1.186 88 A CA 1.938 54.063 52.037 0.147 0.000 0.624 88 A CB -1.010 18.067 19.000 0.129 0.000 0.822 88 A HN 0.406 nan 8.150 nan 0.000 0.444 89 V N 0.277 120.286 119.914 0.159 0.000 2.295 89 V HA -0.268 3.852 4.120 0.000 0.000 0.246 89 V C 2.336 178.542 176.094 0.188 0.000 1.049 89 V CA 2.534 64.927 62.300 0.155 0.000 1.024 89 V CB -0.861 31.043 31.823 0.135 0.000 0.648 89 V HN 0.705 nan 8.190 nan 0.000 0.447 90 D N -0.587 119.964 120.400 0.252 0.000 2.123 90 D HA -0.200 4.440 4.640 0.000 0.000 0.196 90 D C 2.219 178.753 176.300 0.389 0.000 0.992 90 D CA 1.623 55.832 54.000 0.348 0.000 0.833 90 D CB -0.124 40.977 40.800 0.502 0.000 0.954 90 D HN 0.326 nan 8.370 nan 0.000 0.455 91 M N -0.150 119.655 119.600 0.340 0.000 2.117 91 M HA -0.131 4.349 4.480 0.000 0.000 0.262 91 M C 2.329 178.845 176.300 0.360 0.000 1.065 91 M CA 1.488 57.004 55.300 0.359 0.000 1.114 91 M CB -0.234 32.522 32.600 0.260 0.000 1.361 91 M HN 0.115 nan 8.290 nan 0.000 0.408 92 A N 0.386 123.369 122.820 0.270 0.000 1.930 92 A HA -0.104 4.217 4.320 0.000 0.000 0.217 92 A C 2.077 179.745 177.584 0.140 0.000 1.175 92 A CA 1.263 53.431 52.037 0.219 0.000 0.627 92 A CB -0.834 18.276 19.000 0.184 0.000 0.815 92 A HN 0.450 nan 8.150 nan 0.000 0.443 93 L N -2.808 118.475 121.223 0.101 0.000 2.056 93 L HA -0.184 4.157 4.340 0.000 0.000 0.207 93 L C 2.561 179.377 176.870 -0.090 0.000 1.078 93 L CA 1.171 55.990 54.840 -0.034 0.000 0.749 93 L CB -0.494 41.496 42.059 -0.114 0.000 0.901 93 L HN 0.605 nan 8.230 nan 0.000 0.433 94 W N 0.519 121.853 121.300 0.056 0.000 2.402 94 W HA -0.194 4.466 4.660 0.000 0.000 0.286 94 W C 2.349 178.846 176.519 -0.036 0.000 1.221 94 W CA 0.930 58.285 57.345 0.017 0.000 1.257 94 W CB -0.110 29.377 29.460 0.044 0.000 1.120 94 W HN 0.212 nan 8.180 nan 0.000 0.551 95 D N 0.367 120.868 120.400 0.168 0.000 2.117 95 D HA -0.178 4.463 4.640 0.000 0.000 0.197 95 D C 1.903 178.151 176.300 -0.088 0.000 0.987 95 D CA 1.499 55.446 54.000 -0.089 0.000 0.829 95 D CB -0.303 40.357 40.800 -0.232 0.000 0.961 95 D HN 0.092 nan 8.370 nan 0.000 0.460 96 I N 0.022 120.567 120.570 -0.042 0.000 2.202 96 I HA -0.213 3.957 4.170 0.000 0.000 0.242 96 I C 2.506 178.584 176.117 -0.066 0.000 1.091 96 I CA 0.940 62.202 61.300 -0.063 0.000 1.368 96 I CB -0.234 37.741 38.000 -0.041 0.000 1.058 96 I HN 0.024 nan 8.210 nan 0.000 0.410 97 K N 1.198 121.560 120.400 -0.063 0.000 2.057 97 K HA -0.177 4.143 4.320 0.000 0.000 0.207 97 K C 2.174 178.767 176.600 -0.011 0.000 1.049 97 K CA 1.468 57.718 56.287 -0.061 0.000 0.931 97 K CB -0.081 32.340 32.500 -0.132 0.000 0.714 97 K HN 0.292 nan 8.250 nan 0.000 0.440 98 A N 1.326 124.158 122.820 0.020 0.000 1.930 98 A HA -0.157 4.163 4.320 0.000 0.000 0.217 98 A C 1.864 179.413 177.584 -0.059 0.000 1.175 98 A CA 1.518 53.545 52.037 -0.017 0.000 0.627 98 A CB -0.294 18.677 19.000 -0.049 0.000 0.815 98 A HN 0.282 nan 8.150 nan 0.000 0.443 99 K N -0.825 119.528 120.400 -0.079 0.000 2.026 99 K HA -0.057 4.263 4.320 0.000 0.000 0.208 99 K C 2.057 178.614 176.600 -0.072 0.000 1.048 99 K CA 1.698 57.929 56.287 -0.092 0.000 0.929 99 K CB -0.295 32.125 32.500 -0.135 0.000 0.713 99 K HN 0.484 nan 8.250 nan 0.000 0.439 100 M N 0.183 119.744 119.600 -0.065 0.000 2.213 100 M HA -0.121 4.359 4.480 0.000 0.000 0.263 100 M C 2.207 178.482 176.300 -0.042 0.000 1.062 100 M CA 1.339 56.607 55.300 -0.053 0.000 1.105 100 M CB -0.170 32.399 32.600 -0.052 0.000 1.385 100 M HN 0.182 nan 8.290 nan 0.000 0.417 101 A N -0.226 122.570 122.820 -0.039 0.000 2.123 101 A HA 0.301 4.621 4.320 0.000 0.000 0.214 101 A C 1.664 179.226 177.584 -0.037 0.000 1.152 101 A CA 0.896 52.913 52.037 -0.033 0.000 0.728 101 A CB -0.723 18.262 19.000 -0.026 0.000 0.814 101 A HN 0.621 nan 8.150 nan 0.000 0.464 102 G N -1.234 107.540 108.800 -0.043 0.000 2.198 102 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 102 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 102 G C -0.063 174.811 174.900 -0.043 0.000 1.042 102 G CA 0.724 45.800 45.100 -0.039 0.000 0.791 102 G HN 0.502 nan 8.290 nan 0.000 0.502 103 M N -0.046 119.516 119.600 -0.063 0.000 2.593 103 M HA 0.500 4.980 4.480 0.000 0.000 0.290 103 M C -2.588 173.635 176.300 -0.128 0.000 1.244 103 M CA -2.325 52.918 55.300 -0.095 0.000 0.857 103 M CB 2.828 35.356 32.600 -0.120 0.000 1.738 103 M HN -0.075 nan 8.290 nan 0.000 0.461 104 P HA 0.039 nan 4.420 nan 0.000 0.271 104 P C 0.431 177.530 177.300 -0.335 0.000 1.218 104 P CA -0.356 62.659 63.100 -0.142 0.000 0.780 104 P CB 0.975 32.678 31.700 0.005 0.000 0.901 105 L N 4.450 125.375 121.223 -0.497 0.000 2.051 105 L HA -0.251 4.089 4.340 0.000 0.000 0.214 105 L C 2.516 179.265 176.870 -0.202 0.000 1.076 105 L CA 2.099 56.695 54.840 -0.407 0.000 0.758 105 L CB -2.034 39.696 42.059 -0.548 0.000 0.890 105 L HN 0.469 nan 8.230 nan 0.000 0.433 106 Y N -1.527 118.849 120.300 0.128 0.000 2.315 106 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 106 Y C 2.177 178.100 175.900 0.039 0.000 1.154 106 Y CA 1.333 59.529 58.100 0.159 0.000 1.229 106 Y CB -1.187 37.441 38.460 0.280 0.000 0.980 106 Y HN 0.285 nan 8.280 nan 0.000 0.540 107 Q N 0.466 119.985 119.800 -0.469 0.000 2.119 107 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 107 Q C 2.177 178.089 176.000 -0.148 0.000 0.972 107 Q CA 1.318 56.954 55.803 -0.279 0.000 0.847 107 Q CB -0.354 28.170 28.738 -0.358 0.000 0.903 107 Q HN 0.541 nan 8.270 nan 0.000 0.433 108 L N 0.163 121.287 121.223 -0.165 0.000 2.217 108 L HA -0.107 4.234 4.340 0.000 0.000 0.211 108 L C 2.183 178.906 176.870 -0.244 0.000 1.107 108 L CA 1.019 55.789 54.840 -0.118 0.000 0.783 108 L CB -0.508 41.553 42.059 0.003 0.000 0.919 108 L HN 0.123 nan 8.230 nan 0.000 0.442 109 L N -1.321 119.655 121.223 -0.412 0.000 2.395 109 L HA 0.099 4.439 4.340 0.000 0.000 0.218 109 L C 1.554 177.843 176.870 -0.967 0.000 1.130 109 L CA 0.951 55.291 54.840 -0.832 0.000 0.826 109 L CB -0.380 41.070 42.059 -1.016 0.000 0.941 109 L HN 0.495 nan 8.230 nan 0.000 0.451 110 G N -1.557 106.989 108.800 -0.422 0.000 2.870 110 G HA2 0.200 4.160 3.960 0.000 0.000 0.216 110 G HA3 0.200 4.160 3.960 0.000 0.000 0.216 110 G C 0.453 175.463 174.900 0.183 0.000 0.973 110 G CA -0.309 44.734 45.100 -0.095 0.000 0.807 110 G HN 0.641 nan 8.290 nan 0.000 0.573 111 G N -0.529 108.405 108.800 0.222 0.000 2.661 111 G HA2 0.226 4.186 3.960 0.000 0.000 0.685 111 G HA3 0.226 4.186 3.960 0.000 0.000 0.685 111 G C -0.270 174.880 174.900 0.416 0.000 1.298 111 G CA 0.204 45.504 45.100 0.334 0.000 0.855 111 G HN 1.036 nan 8.290 nan 0.000 0.560 112 R N -0.017 120.664 120.500 0.301 0.000 2.442 112 R HA 0.537 4.877 4.340 0.000 0.000 0.291 112 R C 0.953 177.249 176.300 -0.006 0.000 1.069 112 R CA 0.479 56.597 56.100 0.030 0.000 1.022 112 R CB 0.333 30.586 30.300 -0.079 0.000 0.976 112 R HN 0.446 nan 8.270 nan 0.000 0.443 113 S N 3.871 119.509 115.700 -0.104 0.000 2.505 113 S HA 0.126 4.596 4.470 0.000 0.000 0.216 113 S C -0.282 174.227 174.600 -0.152 0.000 1.018 113 S CA -0.205 57.913 58.200 -0.137 0.000 0.911 113 S CB 0.251 63.306 63.200 -0.242 0.000 0.818 113 S HN 0.751 nan 8.310 nan 0.000 0.497 114 R N -0.171 120.212 120.500 -0.196 0.000 2.752 114 R HA 0.486 4.827 4.340 0.000 0.000 0.271 114 R C -1.088 175.092 176.300 -0.201 0.000 1.026 114 R CA -0.737 55.249 56.100 -0.191 0.000 0.901 114 R CB 0.406 30.556 30.300 -0.249 0.000 1.243 114 R HN -0.198 nan 8.270 nan 0.000 0.463 115 D N 0.423 120.737 120.400 -0.144 0.000 2.278 115 D HA 0.073 4.713 4.640 0.000 0.000 0.228 115 D C 0.816 177.017 176.300 -0.166 0.000 1.020 115 D CA 1.283 55.240 54.000 -0.072 0.000 0.922 115 D CB -0.370 40.453 40.800 0.039 0.000 1.051 115 D HN 0.591 nan 8.370 nan 0.000 0.452 116 G N 0.241 108.879 108.800 -0.269 0.000 2.462 116 G HA2 0.492 4.452 3.960 0.000 0.000 0.319 116 G HA3 0.492 4.452 3.960 0.000 0.000 0.319 116 G C -0.426 174.048 174.900 -0.710 0.000 1.171 116 G CA -0.356 44.249 45.100 -0.825 0.000 0.920 116 G HN 0.023 nan 8.290 nan 0.000 0.499 117 I N 1.687 121.747 120.570 -0.850 0.000 2.330 117 I HA 0.220 4.390 4.170 0.000 0.000 0.286 117 I C 0.478 176.407 176.117 -0.313 0.000 1.025 117 I CA -0.714 60.206 61.300 -0.632 0.000 1.197 117 I CB 1.054 38.678 38.000 -0.626 0.000 1.358 117 I HN 0.506 nan 8.210 nan 0.000 0.467 118 M N 8.048 127.635 119.600 -0.021 0.000 2.239 118 M HA 0.311 4.791 4.480 0.000 0.000 0.348 118 M C -0.336 176.027 176.300 0.106 0.000 1.239 118 M CA 0.228 55.560 55.300 0.054 0.000 1.114 118 M CB 0.570 33.237 32.600 0.112 0.000 1.641 118 M HN 0.489 nan 8.290 nan 0.000 0.453 119 V N 3.374 123.332 119.914 0.074 0.000 3.164 119 V HA 0.799 4.919 4.120 0.000 0.000 0.313 119 V C -1.475 174.733 176.094 0.190 0.000 1.188 119 V CA -0.859 61.502 62.300 0.102 0.000 1.058 119 V CB 1.769 33.682 31.823 0.150 0.000 1.110 119 V HN 0.903 nan 8.190 nan 0.000 0.453 120 Y N -0.604 119.756 120.300 0.100 0.000 2.512 120 Y HA 0.987 5.538 4.550 0.000 0.000 0.348 120 Y C -0.002 175.944 175.900 0.076 0.000 0.990 120 Y CA -0.625 57.490 58.100 0.025 0.000 1.033 120 Y CB 1.462 39.733 38.460 -0.315 0.000 1.259 120 Y HN 1.049 nan 8.280 nan 0.000 0.461 121 G N 0.473 109.289 108.800 0.028 0.000 2.552 121 G HA2 0.476 4.436 3.960 0.000 0.000 0.324 121 G HA3 0.476 4.436 3.960 0.000 0.000 0.324 121 G C -1.899 172.671 174.900 -0.550 0.000 1.217 121 G CA -1.044 43.798 45.100 -0.430 0.000 0.989 121 G HN 0.752 nan 8.290 nan 0.000 0.490 122 H N -0.296 118.293 119.070 -0.801 0.000 2.623 122 H HA 0.580 5.136 4.556 0.000 0.000 0.299 122 H C 0.256 175.174 175.328 -0.682 0.000 1.052 122 H CA -0.125 55.608 56.048 -0.526 0.000 1.231 122 H CB 1.299 30.924 29.762 -0.228 0.000 1.389 122 H HN 0.615 nan 8.280 nan 0.000 0.469 123 A N 4.460 126.995 122.820 -0.476 0.000 2.249 123 A HA 0.434 4.755 4.320 0.000 0.000 0.314 123 A C -0.288 177.256 177.584 -0.066 0.000 1.290 123 A CA -0.771 51.128 52.037 -0.230 0.000 0.893 123 A CB 0.124 18.997 19.000 -0.211 0.000 1.165 123 A HN 0.705 nan 8.150 nan 0.000 0.530 124 N N 1.079 119.792 118.700 0.023 0.000 2.292 124 N HA 0.751 5.491 4.740 0.000 0.000 0.303 124 N C -0.296 175.244 175.510 0.051 0.000 1.140 124 N CA -0.217 52.858 53.050 0.043 0.000 0.788 124 N CB 2.413 40.939 38.487 0.066 0.000 1.361 124 N HN 0.810 nan 8.380 nan 0.000 0.489 125 G N -1.168 107.663 108.800 0.051 0.000 2.720 125 G HA2 0.288 4.249 3.960 0.000 0.000 0.295 125 G HA3 0.288 4.249 3.960 0.000 0.000 0.295 125 G C 0.377 175.316 174.900 0.066 0.000 1.437 125 G CA -0.524 44.607 45.100 0.051 0.000 0.886 125 G HN 0.406 nan 8.290 nan 0.000 0.509 126 S N -0.717 115.020 115.700 0.061 0.000 2.453 126 S HA 0.116 4.586 4.470 0.000 0.000 0.231 126 S C 0.584 175.227 174.600 0.071 0.000 1.005 126 S CA 1.485 59.720 58.200 0.059 0.000 0.949 126 S CB -0.302 62.924 63.200 0.042 0.000 0.774 126 S HN 0.893 nan 8.310 nan 0.000 0.510 127 D N -1.074 119.381 120.400 0.092 0.000 2.677 127 D HA 0.396 5.036 4.640 0.000 0.000 0.298 127 D C 0.689 177.068 176.300 0.133 0.000 1.250 127 D CA -0.896 53.203 54.000 0.166 0.000 0.888 127 D CB -0.103 40.777 40.800 0.134 0.000 1.397 127 D HN 0.002 nan 8.370 nan 0.000 0.461 128 I N 0.327 120.982 120.570 0.142 0.000 2.163 128 I HA -0.247 3.924 4.170 0.000 0.000 0.243 128 I C 2.506 178.581 176.117 -0.070 0.000 1.085 128 I CA 1.969 63.227 61.300 -0.070 0.000 1.347 128 I CB -0.501 37.353 38.000 -0.243 0.000 1.044 128 I HN 0.603 nan 8.210 nan 0.000 0.408 129 A N 0.362 123.163 122.820 -0.031 0.000 1.892 129 A HA -0.325 3.995 4.320 0.000 0.000 0.218 129 A C 2.310 179.876 177.584 -0.031 0.000 1.188 129 A CA 2.365 54.379 52.037 -0.038 0.000 0.631 129 A CB -0.803 18.188 19.000 -0.014 0.000 0.822 129 A HN 0.542 nan 8.150 nan 0.000 0.447 130 E N -1.167 119.030 120.200 -0.004 0.000 2.106 130 E HA -0.136 4.214 4.350 0.000 0.000 0.192 130 E C 1.926 178.515 176.600 -0.018 0.000 0.984 130 E CA 1.521 57.923 56.400 0.004 0.000 0.806 130 E CB -0.115 29.603 29.700 0.030 0.000 0.750 130 E HN 0.580 nan 8.360 nan 0.000 0.458 131 T N 0.123 114.659 114.554 -0.030 0.000 2.821 131 T HA -0.091 4.259 4.350 0.000 0.000 0.267 131 T C 1.878 176.524 174.700 -0.090 0.000 1.046 131 T CA 1.040 63.105 62.100 -0.058 0.000 1.139 131 T CB -0.082 68.738 68.868 -0.080 0.000 0.871 131 T HN 0.020 nan 8.240 nan 0.000 0.454 132 V N 1.800 121.659 119.914 -0.092 0.000 2.343 132 V HA -0.142 3.979 4.120 0.000 0.000 0.247 132 V C 2.676 178.765 176.094 -0.008 0.000 1.051 132 V CA 1.523 63.795 62.300 -0.047 0.000 1.036 132 V CB -0.468 31.293 31.823 -0.102 0.000 0.654 132 V HN 0.430 nan 8.190 nan 0.000 0.451 133 E N 0.343 120.486 120.200 -0.095 0.000 2.072 133 E HA -0.162 4.188 4.350 0.000 0.000 0.191 133 E C 2.389 178.627 176.600 -0.602 0.000 0.985 133 E CA 1.471 57.729 56.400 -0.237 0.000 0.801 133 E CB -0.558 29.053 29.700 -0.149 0.000 0.750 133 E HN 0.572 nan 8.360 nan 0.000 0.452 134 A N 1.156 123.776 122.820 -0.334 0.000 1.902 134 A HA -0.144 4.176 4.320 0.000 0.000 0.217 134 A C 2.618 180.149 177.584 -0.088 0.000 1.181 134 A CA 1.496 53.425 52.037 -0.179 0.000 0.623 134 A CB -0.704 18.317 19.000 0.035 0.000 0.818 134 A HN 0.138 nan 8.150 nan 0.000 0.443 135 V N -0.095 119.739 119.914 -0.133 0.000 2.490 135 V HA -0.173 3.947 4.120 0.000 0.000 0.250 135 V C 2.761 178.640 176.094 -0.360 0.000 1.061 135 V CA 1.830 64.019 62.300 -0.185 0.000 1.064 135 V CB -1.336 30.362 31.823 -0.208 0.000 0.670 135 V HN 0.629 nan 8.190 nan 0.000 0.461 136 G N -0.917 107.644 108.800 -0.398 0.000 2.422 136 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 136 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 136 G C 1.339 176.134 174.900 -0.174 0.000 1.146 136 G CA 0.836 45.693 45.100 -0.405 0.000 0.769 136 G HN 0.580 nan 8.290 nan 0.000 0.547 137 H N -0.617 118.406 119.070 -0.078 0.000 2.353 137 H HA -0.030 4.526 4.556 0.000 0.000 0.300 137 H C 2.268 177.481 175.328 -0.190 0.000 1.090 137 H CA 1.016 56.993 56.048 -0.119 0.000 1.327 137 H CB -0.660 29.018 29.762 -0.140 0.000 1.383 137 H HN 0.473 nan 8.280 nan 0.000 0.508 138 Y N 0.470 120.755 120.300 -0.024 0.000 2.242 138 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 138 Y C 2.747 178.669 175.900 0.037 0.000 1.137 138 Y CA 0.641 58.703 58.100 -0.064 0.000 1.181 138 Y CB -0.329 37.976 38.460 -0.260 0.000 0.989 138 Y HN 0.073 nan 8.280 nan 0.000 0.527 139 I N -0.161 120.394 120.570 -0.026 0.000 2.226 139 I HA -0.312 3.858 4.170 0.000 0.000 0.245 139 I C 1.545 177.676 176.117 0.023 0.000 1.100 139 I CA 1.482 62.700 61.300 -0.136 0.000 1.374 139 I CB -0.311 37.379 38.000 -0.517 0.000 1.057 139 I HN 0.214 nan 8.210 nan 0.000 0.413 140 D N 0.399 120.808 120.400 0.016 0.000 2.312 140 D HA -0.091 4.549 4.640 0.000 0.000 0.211 140 D C 2.032 178.389 176.300 0.096 0.000 0.964 140 D CA 1.061 55.095 54.000 0.057 0.000 0.877 140 D CB -0.016 40.814 40.800 0.051 0.000 0.924 140 D HN 0.380 nan 8.370 nan 0.000 0.515 141 M N -0.743 118.940 119.600 0.140 0.000 2.618 141 M HA 0.124 4.604 4.480 0.000 0.000 0.240 141 M C 1.101 177.576 176.300 0.292 0.000 1.123 141 M CA 0.453 55.881 55.300 0.214 0.000 1.060 141 M CB 0.612 33.350 32.600 0.231 0.000 1.535 141 M HN 0.087 nan 8.290 nan 0.000 0.507 142 G N -0.259 108.693 108.800 0.253 0.000 2.157 142 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 142 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 142 G C -0.310 174.711 174.900 0.202 0.000 0.982 142 G CA -0.554 44.655 45.100 0.182 0.000 0.650 142 G HN 0.411 nan 8.290 nan 0.000 0.527 143 Y N 0.891 121.347 120.300 0.260 0.000 2.425 143 Y HA 0.426 4.977 4.550 0.001 0.000 0.331 143 Y C 1.809 177.857 175.900 0.248 0.000 1.157 143 Y CA 0.479 58.752 58.100 0.288 0.000 1.372 143 Y CB 0.910 39.565 38.460 0.325 0.000 1.253 143 Y HN 0.095 nan 8.280 nan 0.000 0.536 144 K N 2.141 122.731 120.400 0.316 0.000 2.314 144 K HA 0.332 4.653 4.320 0.000 0.000 0.198 144 K C 0.150 176.911 176.600 0.268 0.000 1.045 144 K CA 0.643 57.077 56.287 0.245 0.000 0.988 144 K CB 0.395 32.986 32.500 0.152 0.000 0.783 144 K HN 0.566 nan 8.250 nan 0.000 0.484 145 A N 1.221 124.187 122.820 0.244 0.000 2.393 145 A HA 0.659 4.979 4.320 0.000 0.000 0.306 145 A C -1.282 176.341 177.584 0.065 0.000 1.050 145 A CA -0.727 51.357 52.037 0.079 0.000 0.724 145 A CB 0.892 19.772 19.000 -0.201 0.000 1.248 145 A HN 0.062 nan 8.150 nan 0.000 0.424 146 I N 1.056 121.583 120.570 -0.072 0.000 2.569 146 I HA 0.467 4.638 4.170 0.000 0.000 0.290 146 I C 0.136 176.104 176.117 -0.250 0.000 1.088 146 I CA -0.285 60.914 61.300 -0.169 0.000 1.047 146 I CB 2.114 40.013 38.000 -0.169 0.000 1.237 146 I HN 0.733 nan 8.210 nan 0.000 0.421 147 R N 4.214 124.519 120.500 -0.325 0.000 2.254 147 R HA 0.825 5.165 4.340 0.000 0.000 0.318 147 R C -0.873 175.317 176.300 -0.185 0.000 1.031 147 R CA -0.447 55.464 56.100 -0.315 0.000 0.905 147 R CB 1.025 31.061 30.300 -0.439 0.000 1.050 147 R HN 0.828 nan 8.270 nan 0.000 0.456 148 A N 5.104 127.924 122.820 -0.000 0.000 2.287 148 A HA 0.367 4.687 4.320 0.000 0.000 0.317 148 A C -1.043 176.625 177.584 0.140 0.000 1.220 148 A CA -0.737 51.290 52.037 -0.017 0.000 0.835 148 A CB 1.381 20.272 19.000 -0.180 0.000 1.180 148 A HN 0.637 nan 8.150 nan 0.000 0.500 149 Q N 0.995 120.839 119.800 0.073 0.000 2.337 149 Q HA 0.569 4.910 4.340 0.000 0.000 0.270 149 Q C -0.784 175.283 176.000 0.111 0.000 1.043 149 Q CA -0.313 55.582 55.803 0.154 0.000 0.794 149 Q CB 2.203 30.994 28.738 0.088 0.000 1.281 149 Q HN 0.696 nan 8.270 nan 0.000 0.446 150 T N 0.059 114.715 114.554 0.169 0.000 2.907 150 T HA 0.714 5.064 4.350 0.000 0.000 0.292 150 T C -0.160 174.661 174.700 0.201 0.000 1.043 150 T CA -0.366 61.827 62.100 0.154 0.000 1.003 150 T CB 1.379 70.337 68.868 0.151 0.000 1.084 150 T HN 0.655 nan 8.240 nan 0.000 0.483 151 G N 1.407 110.300 108.800 0.154 0.000 2.539 151 G HA2 0.518 4.478 3.960 0.000 0.000 0.258 151 G HA3 0.518 4.478 3.960 0.000 0.000 0.258 151 G C -0.777 174.167 174.900 0.073 0.000 1.202 151 G CA -0.367 44.803 45.100 0.117 0.000 0.851 151 G HN 0.753 nan 8.290 nan 0.000 0.556 152 V N 3.122 123.023 119.914 -0.022 0.000 2.357 152 V HA 0.257 4.377 4.120 0.000 0.000 0.284 152 V C -2.018 173.874 176.094 -0.337 0.000 1.018 152 V CA -1.443 60.696 62.300 -0.269 0.000 0.841 152 V CB 1.777 33.502 31.823 -0.162 0.000 0.991 152 V HN 0.565 nan 8.190 nan 0.000 0.437 153 P HA 0.267 nan 4.420 nan 0.000 0.264 153 P C 0.985 178.130 177.300 -0.257 0.000 1.193 153 P CA 1.265 64.172 63.100 -0.322 0.000 0.763 153 P CB 0.668 32.158 31.700 -0.350 0.000 0.810 154 G N 2.026 110.727 108.800 -0.165 0.000 2.195 154 G HA2 -0.167 3.794 3.960 0.000 0.000 0.224 154 G HA3 -0.167 3.794 3.960 0.000 0.000 0.224 154 G C 0.090 174.911 174.900 -0.132 0.000 0.990 154 G CA 0.217 45.233 45.100 -0.140 0.000 0.639 154 G HN 0.656 nan 8.290 nan 0.000 0.514 175 L N 2.792 124.100 121.223 0.141 0.000 2.424 175 L HA 0.540 4.881 4.340 0.000 0.000 0.258 175 L C -2.739 174.071 176.870 -0.100 0.000 0.995 175 L CA -2.253 52.543 54.840 -0.074 0.000 0.821 175 L CB 1.988 43.974 42.059 -0.122 0.000 1.383 175 L HN 0.006 nan 8.230 nan 0.000 0.410 176 P HA 0.077 nan 4.420 nan 0.000 0.267 176 P C -0.617 176.600 177.300 -0.139 0.000 1.205 176 P CA -0.049 62.946 63.100 -0.176 0.000 0.765 176 P CB 0.875 32.433 31.700 -0.237 0.000 0.828 177 S N 1.517 117.140 115.700 -0.128 0.000 2.592 177 S HA 0.241 4.712 4.470 0.000 0.000 0.271 177 S C 0.318 174.863 174.600 -0.092 0.000 1.326 177 S CA -0.621 57.523 58.200 -0.093 0.000 1.024 177 S CB 0.670 63.821 63.200 -0.082 0.000 0.921 177 S HN 0.265 nan 8.310 nan 0.000 0.527 178 V N 3.340 123.230 119.914 -0.039 0.000 2.328 178 V HA 0.372 4.492 4.120 0.000 0.000 0.278 178 V C 0.592 176.713 176.094 0.045 0.000 1.021 178 V CA -0.731 61.569 62.300 -0.000 0.000 0.838 178 V CB 0.762 32.590 31.823 0.009 0.000 0.999 178 V HN 1.045 nan 8.190 nan 0.000 0.447 179 T N 2.124 116.736 114.554 0.096 0.000 2.928 179 T HA 0.748 5.098 4.350 0.000 0.000 0.284 179 T C 0.372 175.188 174.700 0.194 0.000 1.008 179 T CA -0.334 61.863 62.100 0.161 0.000 1.057 179 T CB 1.872 70.898 68.868 0.262 0.000 1.018 179 T HN 0.762 nan 8.240 nan 0.000 0.493 180 G N 0.541 109.451 108.800 0.182 0.000 2.462 180 G HA2 0.562 4.522 3.960 0.000 0.000 0.319 180 G HA3 0.562 4.522 3.960 0.000 0.000 0.319 180 G C -1.638 173.441 174.900 0.297 0.000 1.171 180 G CA -1.004 44.203 45.100 0.178 0.000 0.920 180 G HN 0.829 nan 8.290 nan 0.000 0.499 181 W N 0.600 121.892 121.300 -0.014 0.000 3.296 181 W HA 0.500 5.161 4.660 0.001 0.000 0.314 181 W C -2.347 174.090 176.519 -0.137 0.000 1.238 181 W CA -0.617 56.695 57.345 -0.055 0.000 1.193 181 W CB 2.469 31.910 29.460 -0.032 0.000 1.383 181 W HN 0.591 nan 8.180 nan 0.000 0.545 182 D N 1.951 121.602 120.400 -1.248 0.000 2.613 182 D HA 0.242 4.883 4.640 0.000 0.000 0.230 182 D C 0.478 176.065 176.300 -1.188 0.000 1.365 182 D CA -0.122 53.324 54.000 -0.925 0.000 0.976 182 D CB 2.059 42.555 40.800 -0.507 0.000 1.415 182 D HN 0.145 nan 8.370 nan 0.000 0.589 183 T N 1.836 115.941 114.554 -0.748 0.000 2.708 183 T HA -0.167 4.183 4.350 0.000 0.000 0.266 183 T C 1.775 176.396 174.700 -0.132 0.000 1.037 183 T CA 1.045 62.984 62.100 -0.267 0.000 1.146 183 T CB -0.084 68.848 68.868 0.106 0.000 0.865 183 T HN 0.253 nan 8.240 nan 0.000 0.435 184 R N 1.772 122.189 120.500 -0.138 0.000 2.091 184 R HA -0.023 4.318 4.340 0.000 0.000 0.238 184 R C 2.101 178.347 176.300 -0.089 0.000 1.136 184 R CA 1.663 57.720 56.100 -0.072 0.000 0.959 184 R CB -0.496 29.759 30.300 -0.076 0.000 0.856 184 R HN 0.371 nan 8.270 nan 0.000 0.437 185 K N -0.467 119.821 120.400 -0.187 0.000 2.057 185 K HA -0.046 4.274 4.320 0.000 0.000 0.207 185 K C 2.047 178.584 176.600 -0.106 0.000 1.049 185 K CA 1.482 57.668 56.287 -0.168 0.000 0.931 185 K CB -0.216 32.132 32.500 -0.253 0.000 0.714 185 K HN 0.275 nan 8.250 nan 0.000 0.440 186 A N 1.354 124.069 122.820 -0.176 0.000 1.898 186 A HA -0.091 4.229 4.320 0.000 0.000 0.216 186 A C 2.094 179.799 177.584 0.202 0.000 1.181 186 A CA 1.073 53.133 52.037 0.039 0.000 0.620 186 A CB -0.565 18.455 19.000 0.034 0.000 0.819 186 A HN 0.151 nan 8.150 nan 0.000 0.442 187 L N -0.059 121.270 121.223 0.177 0.000 2.131 187 L HA -0.179 4.161 4.340 0.000 0.000 0.210 187 L C 1.718 178.651 176.870 0.106 0.000 1.092 187 L CA 1.014 55.947 54.840 0.155 0.000 0.759 187 L CB -0.482 41.654 42.059 0.129 0.000 0.903 187 L HN 0.388 nan 8.230 nan 0.000 0.435 188 N N -1.690 117.068 118.700 0.096 0.000 2.463 188 N HA -0.117 4.623 4.740 0.000 0.000 0.181 188 N C 1.374 176.974 175.510 0.150 0.000 1.078 188 N CA 0.739 53.844 53.050 0.093 0.000 0.902 188 N CB 0.177 38.704 38.487 0.066 0.000 0.970 188 N HN 0.332 nan 8.380 nan 0.000 0.451 189 Y N 0.525 120.833 120.300 0.012 0.000 2.506 189 Y HA 0.157 4.707 4.550 0.001 0.000 0.287 189 Y C 2.097 178.007 175.900 0.017 0.000 1.147 189 Y CA 0.276 58.379 58.100 0.006 0.000 1.241 189 Y CB -0.175 38.284 38.460 -0.003 0.000 1.279 189 Y HN -0.274 nan 8.280 nan 0.000 0.527 190 V N 1.925 121.926 119.914 0.146 0.000 2.324 190 V HA -0.266 3.854 4.120 0.000 0.000 0.250 190 V C -0.695 175.412 176.094 0.021 0.000 1.060 190 V CA 2.520 64.859 62.300 0.065 0.000 1.042 190 V CB -1.771 30.132 31.823 0.132 0.000 0.650 190 V HN 0.277 nan 8.190 nan 0.000 0.450 191 P HA -0.136 nan 4.420 nan 0.000 0.218 191 P C 1.589 178.848 177.300 -0.069 0.000 1.149 191 P CA 1.320 64.468 63.100 0.079 0.000 0.817 191 P CB -0.057 31.709 31.700 0.110 0.000 0.785 192 K N -0.884 119.419 120.400 -0.162 0.000 2.097 192 K HA -0.141 4.179 4.320 0.000 0.000 0.206 192 K C 1.937 178.308 176.600 -0.382 0.000 1.049 192 K CA 0.963 57.089 56.287 -0.270 0.000 0.933 192 K CB -0.857 31.451 32.500 -0.320 0.000 0.717 192 K HN 0.077 nan 8.250 nan 0.000 0.442 193 L N 0.546 121.508 121.223 -0.435 0.000 1.989 193 L HA -0.159 4.181 4.340 0.000 0.000 0.211 193 L C 1.831 178.332 176.870 -0.615 0.000 1.071 193 L CA 1.820 56.341 54.840 -0.531 0.000 0.749 193 L CB -0.553 41.156 42.059 -0.582 0.000 0.890 193 L HN 0.030 nan 8.230 nan 0.000 0.431 194 F N 0.084 119.790 119.950 -0.408 0.000 2.325 194 F HA -0.086 4.441 4.527 0.001 0.000 0.299 194 F C 2.543 177.822 175.800 -0.868 0.000 1.090 194 F CA 1.332 59.039 58.000 -0.488 0.000 1.392 194 F CB -0.496 38.304 39.000 -0.335 0.000 1.053 194 F HN 0.330 nan 8.300 nan 0.000 0.521 195 E N 0.504 120.122 120.200 -0.970 0.000 2.072 195 E HA -0.193 4.157 4.350 0.000 0.000 0.191 195 E C 1.986 178.331 176.600 -0.426 0.000 0.985 195 E CA 1.306 57.138 56.400 -0.947 0.000 0.801 195 E CB 0.037 29.433 29.700 -0.507 0.000 0.750 195 E HN 0.236 nan 8.360 nan 0.000 0.452 196 E N 0.651 120.629 120.200 -0.369 0.000 2.106 196 E HA -0.137 4.213 4.350 0.000 0.000 0.192 196 E C 2.327 178.751 176.600 -0.294 0.000 0.984 196 E CA 0.593 56.821 56.400 -0.286 0.000 0.806 196 E CB -0.181 29.355 29.700 -0.274 0.000 0.750 196 E HN 0.400 nan 8.360 nan 0.000 0.458 197 L N 0.595 121.633 121.223 -0.308 0.000 2.046 197 L HA -0.176 4.164 4.340 0.000 0.000 0.208 197 L C 2.511 179.273 176.870 -0.179 0.000 1.077 197 L CA 1.055 55.775 54.840 -0.201 0.000 0.747 197 L CB -0.265 41.675 42.059 -0.199 0.000 0.896 197 L HN -0.002 nan 8.230 nan 0.000 0.432 198 R N 0.270 120.621 120.500 -0.248 0.000 2.115 198 R HA -0.062 4.278 4.340 0.000 0.000 0.226 198 R C 2.130 178.311 176.300 -0.199 0.000 1.100 198 R CA 0.912 56.813 56.100 -0.332 0.000 0.980 198 R CB -0.335 29.691 30.300 -0.457 0.000 0.875 198 R HN 0.402 nan 8.270 nan 0.000 0.445 199 K N -0.341 119.963 120.400 -0.160 0.000 2.097 199 K HA -0.042 4.279 4.320 0.000 0.000 0.205 199 K C 1.881 178.377 176.600 -0.175 0.000 1.050 199 K CA 1.685 57.907 56.287 -0.109 0.000 0.938 199 K CB 0.019 32.453 32.500 -0.111 0.000 0.718 199 K HN 0.109 nan 8.250 nan 0.000 0.442 200 T N -0.243 114.121 114.554 -0.316 0.000 2.894 200 T HA -0.056 4.294 4.350 0.000 0.000 0.258 200 T C 1.055 175.405 174.700 -0.584 0.000 1.043 200 T CA 1.082 62.859 62.100 -0.539 0.000 1.141 200 T CB -0.087 68.245 68.868 -0.894 0.000 0.873 200 T HN 0.176 nan 8.240 nan 0.000 0.449 201 Y N 0.756 120.999 120.300 -0.096 0.000 2.481 201 Y HA 0.489 5.040 4.550 0.000 0.000 0.247 201 Y C 1.558 177.444 175.900 -0.024 0.000 1.151 201 Y CA -0.444 57.617 58.100 -0.065 0.000 1.238 201 Y CB -0.047 38.349 38.460 -0.107 0.000 1.179 201 Y HN 0.371 nan 8.280 nan 0.000 0.524 202 G N 0.462 109.281 108.800 0.032 0.000 2.693 202 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 202 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 202 G C -0.135 174.723 174.900 -0.070 0.000 1.354 202 G CA -0.173 44.966 45.100 0.065 0.000 0.873 202 G HN 0.173 nan 8.290 nan 0.000 0.562 203 F N 0.731 120.748 119.950 0.113 0.000 2.639 203 F HA 0.260 4.787 4.527 0.000 0.000 0.302 203 F C 1.921 177.749 175.800 0.047 0.000 1.097 203 F CA 0.317 58.375 58.000 0.096 0.000 1.294 203 F CB 0.612 39.657 39.000 0.075 0.000 1.027 203 F HN 0.338 nan 8.300 nan 0.000 0.550 204 D N -0.938 119.550 120.400 0.147 0.000 2.183 204 D HA -0.065 4.575 4.640 0.000 0.000 0.203 204 D C 0.462 176.619 176.300 -0.238 0.000 0.969 204 D CA 1.146 55.123 54.000 -0.038 0.000 0.842 204 D CB -0.155 40.590 40.800 -0.093 0.000 0.957 204 D HN 0.283 nan 8.370 nan 0.000 0.484 205 H N -0.023 119.002 119.070 -0.074 0.000 2.481 205 H HA 0.174 4.730 4.556 0.001 0.000 0.339 205 H C 0.349 175.598 175.328 -0.131 0.000 1.131 205 H CA -0.277 55.687 56.048 -0.139 0.000 1.301 205 H CB 0.581 30.299 29.762 -0.074 0.000 1.476 205 H HN 0.011 nan 8.280 nan 0.000 0.529 206 H N 2.856 121.985 119.070 0.099 0.000 2.767 206 H HA 0.161 4.717 4.556 0.000 0.000 0.316 206 H C -0.186 175.126 175.328 -0.027 0.000 1.059 206 H CA 0.053 56.122 56.048 0.034 0.000 1.461 206 H CB 0.413 30.072 29.762 -0.172 0.000 1.475 206 H HN 0.350 nan 8.280 nan 0.000 0.531 207 L N 4.799 126.106 121.223 0.141 0.000 2.341 207 L HA 0.319 4.659 4.340 0.000 0.000 0.278 207 L C -0.653 176.226 176.870 0.014 0.000 1.005 207 L CA -0.828 54.069 54.840 0.094 0.000 0.818 207 L CB 1.448 43.646 42.059 0.231 0.000 1.259 207 L HN 0.203 nan 8.230 nan 0.000 0.418 208 L N 2.147 123.302 121.223 -0.112 0.000 2.319 208 L HA 0.612 4.952 4.340 0.000 0.000 0.267 208 L C -0.649 176.261 176.870 0.067 0.000 1.011 208 L CA -0.558 54.139 54.840 -0.239 0.000 0.818 208 L CB 1.685 43.230 42.059 -0.857 0.000 1.316 208 L HN 0.414 nan 8.230 nan 0.000 0.432 209 H N -0.200 118.887 119.070 0.030 0.000 2.894 209 H HA 0.484 5.040 4.556 0.000 0.000 0.367 209 H C -1.767 173.653 175.328 0.154 0.000 1.144 209 H CA -0.652 55.475 56.048 0.132 0.000 1.180 209 H CB 1.693 31.492 29.762 0.061 0.000 1.758 209 H HN 0.520 nan 8.280 nan 0.000 0.541 210 D N 2.422 122.529 120.400 -0.488 0.000 2.392 210 D HA 0.236 4.876 4.640 0.000 0.000 0.228 210 D C 1.081 177.141 176.300 -0.400 0.000 1.074 210 D CA 0.015 53.840 54.000 -0.292 0.000 0.838 210 D CB 1.233 41.965 40.800 -0.113 0.000 1.067 210 D HN 0.885 nan 8.370 nan 0.000 0.511 211 G N 2.085 110.787 108.800 -0.163 0.000 2.534 211 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 211 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 211 G C 0.886 175.743 174.900 -0.072 0.000 1.128 211 G CA 0.077 45.230 45.100 0.090 0.000 0.784 211 G HN 0.853 nan 8.290 nan 0.000 0.542 212 H N 0.830 119.657 119.070 -0.404 0.000 2.626 212 H HA -0.191 4.365 4.556 0.001 0.000 0.317 212 H C 0.481 175.502 175.328 -0.511 0.000 1.140 212 H CA 1.159 56.862 56.048 -0.576 0.000 1.134 212 H CB -1.517 27.923 29.762 -0.537 0.000 1.486 212 H HN 0.786 nan 8.280 nan 0.000 0.417 213 H N -2.054 116.876 119.070 -0.232 0.000 3.141 213 H HA -0.194 4.362 4.556 0.000 0.000 0.260 213 H C 1.508 176.676 175.328 -0.268 0.000 1.132 213 H CA 1.157 57.075 56.048 -0.215 0.000 1.171 213 H CB -0.778 28.824 29.762 -0.266 0.000 1.274 213 H HN 0.469 nan 8.280 nan 0.000 0.329 214 R N 0.182 120.507 120.500 -0.292 0.000 2.193 214 R HA 0.080 4.420 4.340 0.000 0.000 0.213 214 R C 0.474 176.667 176.300 -0.179 0.000 1.055 214 R CA 0.676 56.484 56.100 -0.487 0.000 0.995 214 R CB 0.023 29.504 30.300 -1.365 0.000 0.893 214 R HN 0.327 nan 8.270 nan 0.000 0.459 215 Y N 0.108 120.517 120.300 0.182 0.000 2.496 215 Y HA 0.246 4.796 4.550 0.000 0.000 0.331 215 Y C 1.203 177.203 175.900 0.166 0.000 1.140 215 Y CA -1.056 57.188 58.100 0.240 0.000 1.166 215 Y CB 0.826 39.381 38.460 0.159 0.000 1.249 215 Y HN -0.137 nan 8.280 nan 0.000 0.479 216 T N -1.921 112.846 114.554 0.355 0.000 2.847 216 T HA 0.232 4.583 4.350 0.000 0.000 0.279 216 T C -2.133 172.651 174.700 0.140 0.000 0.984 216 T CA -1.863 60.368 62.100 0.218 0.000 0.988 216 T CB 1.277 70.272 68.868 0.212 0.000 1.040 216 T HN 0.313 nan 8.240 nan 0.000 0.528 217 P HA -0.144 nan 4.420 nan 0.000 0.215 217 P C 1.865 179.168 177.300 0.005 0.000 1.153 217 P CA 0.814 63.921 63.100 0.012 0.000 0.853 217 P CB 0.021 31.739 31.700 0.031 0.000 0.788 218 Q N 0.526 120.344 119.800 0.030 0.000 2.084 218 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 218 Q C 1.831 177.830 176.000 -0.002 0.000 0.978 218 Q CA 1.840 57.641 55.803 -0.004 0.000 0.844 218 Q CB -0.442 28.299 28.738 0.004 0.000 0.898 218 Q HN 0.357 nan 8.270 nan 0.000 0.426 219 E N 0.058 120.299 120.200 0.067 0.000 2.106 219 E HA -0.110 4.240 4.350 0.000 0.000 0.192 219 E C 1.916 178.501 176.600 -0.025 0.000 0.984 219 E CA 0.902 57.360 56.400 0.096 0.000 0.806 219 E CB -0.100 29.773 29.700 0.288 0.000 0.750 219 E HN 0.442 nan 8.360 nan 0.000 0.458 220 A N 1.506 124.303 122.820 -0.039 0.000 1.930 220 A HA -0.031 4.290 4.320 0.000 0.000 0.217 220 A C 2.381 179.865 177.584 -0.166 0.000 1.175 220 A CA 1.441 53.370 52.037 -0.180 0.000 0.627 220 A CB -0.486 18.416 19.000 -0.162 0.000 0.815 220 A HN 0.278 nan 8.150 nan 0.000 0.443 221 A N 0.431 123.187 122.820 -0.106 0.000 1.930 221 A HA -0.189 4.131 4.320 0.000 0.000 0.217 221 A C 2.003 179.538 177.584 -0.082 0.000 1.175 221 A CA 1.998 53.991 52.037 -0.074 0.000 0.627 221 A CB -0.638 18.333 19.000 -0.050 0.000 0.815 221 A HN 0.590 nan 8.150 nan 0.000 0.443 222 N N 0.151 118.796 118.700 -0.091 0.000 2.080 222 N HA -0.142 4.599 4.740 0.000 0.000 0.189 222 N C 1.610 177.071 175.510 -0.081 0.000 1.036 222 N CA 1.808 54.812 53.050 -0.076 0.000 0.846 222 N CB -0.533 37.923 38.487 -0.052 0.000 1.015 222 N HN 0.310 nan 8.380 nan 0.000 0.423 223 L N 0.472 121.617 121.223 -0.131 0.000 2.017 223 L HA 0.085 4.425 4.340 0.000 0.000 0.208 223 L C 2.152 178.945 176.870 -0.129 0.000 1.073 223 L CA 2.256 57.000 54.840 -0.161 0.000 0.745 223 L CB -1.251 40.598 42.059 -0.350 0.000 0.894 223 L HN 0.266 nan 8.230 nan 0.000 0.432 224 G N -0.919 107.800 108.800 -0.135 0.000 2.440 224 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 224 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 224 G C 1.750 176.607 174.900 -0.071 0.000 1.154 224 G CA 0.937 45.976 45.100 -0.102 0.000 0.767 224 G HN 0.413 nan 8.290 nan 0.000 0.552 225 K N -0.445 119.921 120.400 -0.057 0.000 2.026 225 K HA 0.061 4.382 4.320 0.000 0.000 0.208 225 K C 2.643 179.212 176.600 -0.053 0.000 1.048 225 K CA 1.137 57.398 56.287 -0.043 0.000 0.929 225 K CB -0.199 32.284 32.500 -0.028 0.000 0.713 225 K HN 0.272 nan 8.250 nan 0.000 0.439 226 M N 0.452 120.029 119.600 -0.039 0.000 2.358 226 M HA -0.135 4.345 4.480 0.000 0.000 0.264 226 M C 1.623 177.931 176.300 0.013 0.000 1.064 226 M CA 1.189 56.485 55.300 -0.008 0.000 1.093 226 M CB 0.015 32.629 32.600 0.024 0.000 1.401 226 M HN 0.160 nan 8.290 nan 0.000 0.440 227 L N -0.898 120.317 121.223 -0.014 0.000 2.509 227 L HA -0.022 4.318 4.340 0.000 0.000 0.222 227 L C 1.952 178.771 176.870 -0.085 0.000 1.123 227 L CA 0.201 55.056 54.840 0.026 0.000 0.856 227 L CB -0.345 41.662 42.059 -0.088 0.000 0.985 227 L HN 0.278 nan 8.230 nan 0.000 0.456 228 E N 0.814 120.938 120.200 -0.128 0.000 2.097 228 E HA -0.237 4.114 4.350 0.000 0.000 0.196 228 E C -0.647 175.835 176.600 -0.197 0.000 1.000 228 E CA 1.467 57.790 56.400 -0.127 0.000 0.804 228 E CB -0.779 28.860 29.700 -0.102 0.000 0.740 228 E HN 0.437 nan 8.360 nan 0.000 0.454 229 P HA -0.145 nan 4.420 nan 0.000 0.225 229 P C 0.149 177.243 177.300 -0.342 0.000 1.148 229 P CA 1.119 63.929 63.100 -0.483 0.000 0.779 229 P CB -0.008 31.254 31.700 -0.729 0.000 0.780 230 Y N -1.248 119.165 120.300 0.190 0.000 2.468 230 Y HA 0.185 4.735 4.550 0.000 0.000 0.268 230 Y C 0.735 176.806 175.900 0.284 0.000 1.177 230 Y CA -0.696 57.558 58.100 0.257 0.000 1.265 230 Y CB -0.966 37.570 38.460 0.127 0.000 1.103 230 Y HN -0.137 nan 8.280 nan 0.000 0.522 231 Q N 0.351 120.321 119.800 0.283 0.000 2.439 231 Q HA -0.207 4.133 4.340 0.000 0.000 0.361 231 Q C -0.794 175.327 176.000 0.202 0.000 1.408 231 Q CA 0.399 56.344 55.803 0.237 0.000 1.052 231 Q CB -1.591 27.360 28.738 0.355 0.000 1.233 231 Q HN 0.404 nan 8.270 nan 0.000 0.347 232 L N -0.127 121.158 121.223 0.103 0.000 2.436 232 L HA 0.146 4.486 4.340 0.000 0.000 0.265 232 L C 1.579 178.527 176.870 0.129 0.000 1.168 232 L CA 0.413 55.294 54.840 0.068 0.000 0.815 232 L CB -0.008 41.999 42.059 -0.087 0.000 1.109 232 L HN 0.374 nan 8.230 nan 0.000 0.462 233 F N 1.813 121.742 119.950 -0.034 0.000 2.146 233 F HA -0.012 4.515 4.527 0.000 0.000 0.298 233 F C 0.084 175.899 175.800 0.025 0.000 1.096 233 F CA 0.979 58.926 58.000 -0.088 0.000 1.275 233 F CB 0.260 39.041 39.000 -0.364 0.000 1.008 233 F HN 0.522 nan 8.300 nan 0.000 0.480 234 W N -0.198 121.117 121.300 0.025 0.000 3.161 234 W HA 0.467 5.127 4.660 0.000 0.000 0.314 234 W C -2.716 173.766 176.519 -0.062 0.000 1.245 234 W CA -2.403 54.913 57.345 -0.048 0.000 1.191 234 W CB -0.095 29.308 29.460 -0.095 0.000 1.392 234 W HN -0.099 nan 8.180 nan 0.000 0.568 235 L N 3.118 124.508 121.223 0.278 0.000 2.298 235 L HA 0.577 4.917 4.340 0.000 0.000 0.284 235 L C -0.119 176.738 176.870 -0.022 0.000 1.013 235 L CA -0.649 54.270 54.840 0.132 0.000 0.824 235 L CB 1.208 43.275 42.059 0.013 0.000 1.221 235 L HN 0.609 nan 8.230 nan 0.000 0.418 236 E N 3.231 123.387 120.200 -0.074 0.000 2.214 236 E HA 0.230 4.580 4.350 0.000 0.000 0.274 236 E C -0.620 175.835 176.600 -0.243 0.000 0.977 236 E CA -0.498 55.718 56.400 -0.306 0.000 0.827 236 E CB 0.919 30.416 29.700 -0.338 0.000 1.130 236 E HN 0.707 nan 8.360 nan 0.000 0.394 237 D N 2.453 122.699 120.400 -0.256 0.000 2.706 237 D HA -0.233 4.408 4.640 0.000 0.000 0.230 237 D C 1.215 177.392 176.300 -0.205 0.000 1.184 237 D CA 0.985 54.814 54.000 -0.285 0.000 0.628 237 D CB -1.833 38.494 40.800 -0.788 0.000 1.019 237 D HN 0.581 nan 8.370 nan 0.000 0.415 238 C N -2.602 116.642 119.300 -0.094 0.000 2.411 238 C HA 0.014 4.474 4.460 0.000 0.000 0.279 238 C C 1.276 176.285 174.990 0.032 0.000 1.288 238 C CA 0.864 59.846 59.018 -0.061 0.000 1.764 238 C CB -0.469 27.140 27.740 -0.218 0.000 1.974 238 C HN 0.560 nan 8.230 nan 0.000 0.498 239 T N -0.424 114.129 114.554 -0.003 0.000 2.894 239 T HA 0.560 4.911 4.350 0.000 0.000 0.309 239 T C -3.167 171.661 174.700 0.212 0.000 1.208 239 T CA -0.781 61.371 62.100 0.087 0.000 1.016 239 T CB 1.532 70.415 68.868 0.026 0.000 1.192 239 T HN -0.013 nan 8.240 nan 0.000 0.491 240 P HA 0.270 nan 4.420 nan 0.000 0.264 240 P C -0.769 176.654 177.300 0.205 0.000 1.183 240 P CA 0.095 63.278 63.100 0.139 0.000 0.763 240 P CB 0.448 32.136 31.700 -0.020 0.000 0.807 241 A N 2.858 125.807 122.820 0.215 0.000 2.637 241 A HA 0.145 4.465 4.320 0.000 0.000 0.293 241 A C 1.352 178.992 177.584 0.092 0.000 1.216 241 A CA -0.103 52.052 52.037 0.195 0.000 0.956 241 A CB -0.445 18.677 19.000 0.203 0.000 1.174 241 A HN 0.419 nan 8.150 nan 0.000 0.525 242 E N 0.723 120.957 120.200 0.057 0.000 2.153 242 E HA -0.135 4.215 4.350 0.000 0.000 0.194 242 E C 0.850 177.440 176.600 -0.017 0.000 0.988 242 E CA 0.896 57.295 56.400 -0.001 0.000 0.811 242 E CB 0.001 29.697 29.700 -0.007 0.000 0.746 242 E HN 0.560 nan 8.360 nan 0.000 0.466 243 N N 0.989 119.698 118.700 0.015 0.000 2.500 243 N HA 0.019 4.759 4.740 0.000 0.000 0.236 243 N C -0.137 175.389 175.510 0.027 0.000 1.022 243 N CA 0.099 53.158 53.050 0.016 0.000 0.935 243 N CB 0.698 39.205 38.487 0.033 0.000 1.147 243 N HN 0.066 nan 8.380 nan 0.000 0.512 244 Q N 1.574 121.363 119.800 -0.018 0.000 2.500 244 Q HA -0.069 4.271 4.340 0.000 0.000 0.213 244 Q C 0.369 176.380 176.000 0.018 0.000 0.974 244 Q CA 0.940 56.720 55.803 -0.038 0.000 0.918 244 Q CB 0.307 28.989 28.738 -0.093 0.000 0.980 244 Q HN 0.695 nan 8.270 nan 0.000 0.505 245 E N 0.169 120.395 120.200 0.043 0.000 2.435 245 E HA -0.020 4.330 4.350 0.000 0.000 0.195 245 E C 1.756 178.427 176.600 0.118 0.000 1.029 245 E CA 0.354 56.792 56.400 0.063 0.000 0.865 245 E CB 0.106 29.832 29.700 0.042 0.000 0.833 245 E HN 0.317 nan 8.360 nan 0.000 0.510 246 A N 0.787 123.704 122.820 0.162 0.000 2.024 246 A HA -0.166 4.154 4.320 0.000 0.000 0.220 246 A C 1.515 179.264 177.584 0.275 0.000 1.164 246 A CA 1.058 53.221 52.037 0.210 0.000 0.643 246 A CB -0.458 18.689 19.000 0.245 0.000 0.806 246 A HN 0.172 nan 8.150 nan 0.000 0.451 247 F N -0.209 119.753 119.950 0.021 0.000 2.811 247 F HA 0.133 4.661 4.527 0.000 0.000 0.301 247 F C 2.145 177.952 175.800 0.011 0.000 1.151 247 F CA -0.005 58.004 58.000 0.015 0.000 1.412 247 F CB -0.259 38.743 39.000 0.003 0.000 1.113 247 F HN 0.168 nan 8.300 nan 0.000 0.579 248 R N -0.050 120.547 120.500 0.163 0.000 2.070 248 R HA -0.152 4.188 4.340 0.000 0.000 0.233 248 R C 2.117 178.456 176.300 0.065 0.000 1.137 248 R CA 1.475 57.628 56.100 0.090 0.000 0.945 248 R CB -0.677 29.662 30.300 0.066 0.000 0.845 248 R HN 0.282 nan 8.270 nan 0.000 0.430 249 L N 0.334 121.602 121.223 0.075 0.000 2.083 249 L HA -0.161 4.179 4.340 0.000 0.000 0.209 249 L C 2.350 179.295 176.870 0.125 0.000 1.083 249 L CA 0.852 55.762 54.840 0.117 0.000 0.752 249 L CB -0.362 41.761 42.059 0.107 0.000 0.899 249 L HN 0.069 nan 8.230 nan 0.000 0.433 250 V N -0.315 119.610 119.914 0.018 0.000 2.261 250 V HA -0.273 3.848 4.120 0.000 0.000 0.246 250 V C 2.615 178.704 176.094 -0.007 0.000 1.047 250 V CA 1.806 64.079 62.300 -0.044 0.000 1.015 250 V CB -0.613 31.070 31.823 -0.235 0.000 0.642 250 V HN 0.373 nan 8.190 nan 0.000 0.446 251 R N 0.313 120.814 120.500 0.003 0.000 2.120 251 R HA -0.181 4.159 4.340 0.000 0.000 0.234 251 R C 2.320 178.605 176.300 -0.024 0.000 1.123 251 R CA 1.813 57.918 56.100 0.008 0.000 0.975 251 R CB -0.649 29.674 30.300 0.038 0.000 0.866 251 R HN 0.692 nan 8.270 nan 0.000 0.446 252 Q N -1.276 118.498 119.800 -0.043 0.000 2.172 252 Q HA -0.156 4.185 4.340 0.000 0.000 0.200 252 Q C 0.797 176.622 176.000 -0.292 0.000 0.964 252 Q CA 1.697 57.400 55.803 -0.166 0.000 0.855 252 Q CB 0.070 28.681 28.738 -0.211 0.000 0.918 252 Q HN 0.596 nan 8.270 nan 0.000 0.444 253 H N -1.496 117.558 119.070 -0.027 0.000 2.648 253 H HA 0.245 4.802 4.556 0.001 0.000 0.265 253 H C -0.411 174.894 175.328 -0.039 0.000 0.961 253 H CA 0.615 56.645 56.048 -0.031 0.000 1.185 253 H CB 1.259 31.003 29.762 -0.031 0.000 1.449 253 H HN -0.006 nan 8.280 nan 0.000 0.523 254 T N -0.175 114.405 114.554 0.043 0.000 2.903 254 T HA 0.301 4.652 4.350 0.000 0.000 0.299 254 T C 0.653 175.344 174.700 -0.015 0.000 1.093 254 T CA -0.629 61.474 62.100 0.005 0.000 1.002 254 T CB 1.402 70.262 68.868 -0.014 0.000 1.127 254 T HN 0.017 nan 8.240 nan 0.000 0.488 255 V N 1.013 120.914 119.914 -0.022 0.000 3.647 255 V HA 0.364 4.485 4.120 0.000 0.000 0.279 255 V C 0.953 177.037 176.094 -0.017 0.000 1.314 255 V CA -0.103 62.184 62.300 -0.022 0.000 1.125 255 V CB -0.695 31.112 31.823 -0.027 0.000 0.907 255 V HN 0.818 nan 8.190 nan 0.000 0.434 256 T N 4.324 118.866 114.554 -0.020 0.000 2.902 256 T HA 0.255 4.605 4.350 0.000 0.000 0.301 256 T C -2.292 172.415 174.700 0.012 0.000 1.012 256 T CA -0.007 62.087 62.100 -0.011 0.000 1.151 256 T CB 0.789 69.637 68.868 -0.033 0.000 0.946 256 T HN 0.370 nan 8.240 nan 0.000 0.542 257 P HA 0.211 nan 4.420 nan 0.000 0.268 257 P C -0.715 176.658 177.300 0.121 0.000 1.204 257 P CA -0.090 63.063 63.100 0.089 0.000 0.768 257 P CB 0.420 32.201 31.700 0.136 0.000 0.842 258 L N 2.057 123.345 121.223 0.109 0.000 2.334 258 L HA 0.827 5.168 4.340 0.000 0.000 0.276 258 L C 0.178 177.078 176.870 0.049 0.000 1.014 258 L CA -0.822 54.072 54.840 0.090 0.000 0.815 258 L CB 1.935 44.084 42.059 0.150 0.000 1.268 258 L HN 0.344 nan 8.230 nan 0.000 0.428 259 A N 2.321 125.047 122.820 -0.157 0.000 2.498 259 A HA 0.937 5.258 4.320 0.000 0.000 0.298 259 A C -1.284 176.078 177.584 -0.369 0.000 1.075 259 A CA -0.631 51.141 52.037 -0.442 0.000 0.714 259 A CB 2.391 20.543 19.000 -1.414 0.000 1.299 259 A HN 0.500 nan 8.150 nan 0.000 0.407 260 V N -0.278 119.390 119.914 -0.410 0.000 3.279 260 V HA 0.664 4.785 4.120 0.000 0.000 0.281 260 V C 0.446 176.159 176.094 -0.634 0.000 1.601 260 V CA 0.738 62.767 62.300 -0.451 0.000 1.044 260 V CB 1.847 33.438 31.823 -0.386 0.000 1.205 260 V HN 2.649 nan 8.190 nan 0.000 0.464 261 G N 2.369 110.557 108.800 -1.019 0.000 2.260 261 G HA2 -0.155 3.805 3.960 0.000 0.000 0.179 261 G HA3 -0.155 3.805 3.960 0.000 0.000 0.179 261 G C 0.585 175.063 174.900 -0.704 0.000 1.002 261 G CA 0.996 45.277 45.100 -1.365 0.000 0.677 261 G HN 1.464 nan 8.290 nan 0.000 0.486 262 E N 0.989 120.891 120.200 -0.496 0.000 2.209 262 E HA -0.099 4.251 4.350 0.000 0.000 0.196 262 E C 2.332 178.763 176.600 -0.281 0.000 0.993 262 E CA 1.451 57.624 56.400 -0.379 0.000 0.819 262 E CB -0.398 28.905 29.700 -0.661 0.000 0.745 262 E HN 0.966 nan 8.360 nan 0.000 0.477 263 I N -2.285 118.125 120.570 -0.267 0.000 3.883 263 I HA 0.234 4.405 4.170 0.000 0.000 0.326 263 I C -0.169 176.031 176.117 0.137 0.000 1.283 263 I CA -0.687 60.570 61.300 -0.071 0.000 1.161 263 I CB -0.075 37.884 38.000 -0.069 0.000 1.012 263 I HN -0.236 nan 8.210 nan 0.000 0.421 264 F N 3.689 123.620 119.950 -0.031 0.000 2.450 264 F HA 0.204 4.731 4.527 0.000 0.000 0.339 264 F C 1.191 177.009 175.800 0.030 0.000 1.146 264 F CA -1.070 56.927 58.000 -0.005 0.000 1.267 264 F CB 0.316 39.305 39.000 -0.018 0.000 1.178 264 F HN 0.259 nan 8.300 nan 0.000 0.585 265 N N -1.992 116.852 118.700 0.240 0.000 2.143 265 N HA 0.128 4.868 4.740 0.000 0.000 0.222 265 N C -0.419 175.205 175.510 0.192 0.000 1.264 265 N CA 0.063 53.221 53.050 0.181 0.000 0.897 265 N CB 0.635 39.199 38.487 0.127 0.000 1.092 265 N HN 0.501 nan 8.380 nan 0.000 0.516 266 T N -3.874 110.795 114.554 0.193 0.000 2.821 266 T HA 0.311 4.661 4.350 0.000 0.000 0.306 266 T C 0.353 175.123 174.700 0.116 0.000 1.313 266 T CA -0.942 61.288 62.100 0.216 0.000 1.012 266 T CB 0.903 69.915 68.868 0.240 0.000 1.298 266 T HN -0.003 nan 8.240 nan 0.000 0.502 267 I N -0.073 120.543 120.570 0.076 0.000 2.567 267 I HA 0.005 4.175 4.170 0.000 0.000 0.257 267 I C 1.378 177.285 176.117 -0.349 0.000 1.184 267 I CA 1.044 62.164 61.300 -0.299 0.000 1.451 267 I CB -0.020 37.624 38.000 -0.595 0.000 1.089 267 I HN 0.773 nan 8.210 nan 0.000 0.441 268 W N 0.762 122.086 121.300 0.039 0.000 2.525 268 W HA -0.143 4.517 4.660 0.001 0.000 0.259 268 W C 1.831 178.253 176.519 -0.161 0.000 1.253 268 W CA 0.084 57.407 57.345 -0.036 0.000 1.262 268 W CB -0.326 29.138 29.460 0.006 0.000 1.122 268 W HN 0.150 nan 8.180 nan 0.000 0.607 269 D N -0.332 119.994 120.400 -0.124 0.000 2.347 269 D HA 0.021 4.662 4.640 0.000 0.000 0.213 269 D C 1.745 177.578 176.300 -0.778 0.000 0.985 269 D CA 1.096 54.767 54.000 -0.547 0.000 0.879 269 D CB 0.054 40.315 40.800 -0.899 0.000 0.919 269 D HN 0.219 nan 8.370 nan 0.000 0.526 270 A N 0.465 123.047 122.820 -0.396 0.000 2.600 270 A HA 0.043 4.364 4.320 0.000 0.000 0.252 270 A C 1.828 179.325 177.584 -0.145 0.000 1.200 270 A CA -0.051 51.845 52.037 -0.235 0.000 0.981 270 A CB 0.166 19.154 19.000 -0.019 0.000 1.207 270 A HN 0.121 nan 8.150 nan 0.000 0.577 271 K N 0.489 120.817 120.400 -0.120 0.000 2.074 271 K HA -0.224 4.097 4.320 0.000 0.000 0.209 271 K C 0.701 177.242 176.600 -0.098 0.000 1.048 271 K CA 2.030 58.265 56.287 -0.086 0.000 0.926 271 K CB -0.362 32.135 32.500 -0.004 0.000 0.713 271 K HN 0.193 nan 8.250 nan 0.000 0.444 272 D N 1.080 121.427 120.400 -0.088 0.000 2.149 272 D HA -0.035 4.605 4.640 0.000 0.000 0.201 272 D C 2.160 178.377 176.300 -0.139 0.000 0.972 272 D CA 0.882 54.822 54.000 -0.100 0.000 0.835 272 D CB -0.144 40.617 40.800 -0.066 0.000 0.966 272 D HN 0.209 nan 8.370 nan 0.000 0.476 273 L N 0.439 121.573 121.223 -0.149 0.000 2.083 273 L HA -0.129 4.211 4.340 0.000 0.000 0.209 273 L C 2.428 179.191 176.870 -0.178 0.000 1.083 273 L CA 0.782 55.521 54.840 -0.167 0.000 0.752 273 L CB -0.215 41.717 42.059 -0.212 0.000 0.899 273 L HN 0.017 nan 8.230 nan 0.000 0.433 274 I N -0.967 119.487 120.570 -0.192 0.000 2.235 274 I HA -0.232 3.938 4.170 0.000 0.000 0.241 274 I C 2.506 178.306 176.117 -0.527 0.000 1.085 274 I CA 1.065 62.221 61.300 -0.240 0.000 1.378 274 I CB -0.245 37.667 38.000 -0.146 0.000 1.076 274 I HN 0.265 nan 8.210 nan 0.000 0.415 275 Q N 0.567 120.033 119.800 -0.558 0.000 2.226 275 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 275 Q C 1.230 176.838 176.000 -0.654 0.000 0.975 275 Q CA 0.940 56.204 55.803 -0.899 0.000 0.866 275 Q CB -0.133 28.380 28.738 -0.374 0.000 0.915 275 Q HN 0.472 nan 8.270 nan 0.000 0.440 276 N N 0.690 119.176 118.700 -0.357 0.000 2.336 276 N HA -0.006 4.735 4.740 0.000 0.000 0.189 276 N C -0.585 174.824 175.510 -0.167 0.000 1.113 276 N CA 0.228 53.157 53.050 -0.201 0.000 0.858 276 N CB 0.522 38.943 38.487 -0.110 0.000 0.970 276 N HN 0.212 nan 8.380 nan 0.000 0.471 277 Q N 0.056 119.712 119.800 -0.239 0.000 2.452 277 Q HA -0.167 4.174 4.340 0.000 0.000 0.318 277 Q C 0.276 176.241 176.000 -0.059 0.000 1.386 277 Q CA 0.251 55.977 55.803 -0.128 0.000 0.872 277 Q CB -1.794 26.913 28.738 -0.051 0.000 1.151 277 Q HN 0.423 nan 8.270 nan 0.000 0.417 278 L N -0.329 120.863 121.223 -0.050 0.000 2.554 278 L HA 0.302 4.642 4.340 0.000 0.000 0.225 278 L C 1.090 178.016 176.870 0.095 0.000 1.104 278 L CA 0.386 55.252 54.840 0.044 0.000 0.866 278 L CB 0.165 42.269 42.059 0.076 0.000 1.047 278 L HN 0.405 nan 8.230 nan 0.000 0.468 279 I N -5.481 115.089 120.570 -0.001 0.000 2.969 279 I HA 0.413 4.584 4.170 0.000 0.000 0.307 279 I C -0.465 175.611 176.117 -0.069 0.000 1.149 279 I CA -0.743 60.556 61.300 -0.001 0.000 1.008 279 I CB 2.329 40.287 38.000 -0.069 0.000 1.232 279 I HN -0.207 nan 8.210 nan 0.000 0.435 280 D N 1.502 121.848 120.400 -0.089 0.000 2.423 280 D HA 0.141 4.781 4.640 0.000 0.000 0.212 280 D C -0.761 175.205 176.300 -0.556 0.000 1.060 280 D CA 1.177 55.000 54.000 -0.295 0.000 0.872 280 D CB 0.628 41.261 40.800 -0.279 0.000 1.012 280 D HN 0.465 nan 8.370 nan 0.000 0.503 281 Y N 0.230 120.473 120.300 -0.095 0.000 2.457 281 Y HA 0.384 4.934 4.550 0.001 0.000 0.343 281 Y C -0.570 175.226 175.900 -0.174 0.000 0.994 281 Y CA -1.172 56.869 58.100 -0.097 0.000 1.031 281 Y CB 2.122 40.554 38.460 -0.047 0.000 1.246 281 Y HN -0.271 nan 8.280 nan 0.000 0.449 282 I N 3.905 124.495 120.570 0.034 0.000 2.321 282 I HA 0.424 4.594 4.170 0.000 0.000 0.291 282 I C 0.443 176.553 176.117 -0.011 0.000 0.998 282 I CA -0.483 60.804 61.300 -0.022 0.000 1.227 282 I CB 0.856 38.866 38.000 0.018 0.000 1.368 282 I HN 0.621 nan 8.210 nan 0.000 0.466 283 R N 5.796 126.223 120.500 -0.122 0.000 2.317 283 R HA 0.356 4.696 4.340 0.000 0.000 0.208 283 R C 0.492 176.780 176.300 -0.020 0.000 0.914 283 R CA 0.061 56.114 56.100 -0.079 0.000 1.060 283 R CB -0.340 29.833 30.300 -0.212 0.000 1.015 283 R HN 0.702 nan 8.270 nan 0.000 0.498 284 A N 1.964 124.774 122.820 -0.018 0.000 2.555 284 A HA 0.132 4.453 4.320 0.000 0.000 0.233 284 A C 0.774 178.382 177.584 0.040 0.000 1.060 284 A CA 0.430 52.486 52.037 0.030 0.000 0.759 284 A CB 0.145 19.190 19.000 0.075 0.000 0.995 284 A HN 0.353 nan 8.150 nan 0.000 0.506 285 T N -1.476 113.111 114.554 0.054 0.000 2.927 285 T HA 0.482 4.833 4.350 0.000 0.000 0.286 285 T C 0.927 175.619 174.700 -0.013 0.000 1.040 285 T CA -0.117 62.001 62.100 0.031 0.000 1.010 285 T CB 0.967 69.897 68.868 0.104 0.000 1.177 285 T HN 0.453 nan 8.240 nan 0.000 0.546 286 V N 0.844 120.724 119.914 -0.056 0.000 2.407 286 V HA -0.090 4.030 4.120 0.000 0.000 0.248 286 V C 2.578 178.701 176.094 0.048 0.000 1.055 286 V CA 1.684 63.956 62.300 -0.046 0.000 1.049 286 V CB -0.614 31.177 31.823 -0.054 0.000 0.662 286 V HN 0.751 nan 8.190 nan 0.000 0.455 287 V N 0.509 120.458 119.914 0.059 0.000 2.649 287 V HA 0.062 4.182 4.120 0.000 0.000 0.248 287 V C 2.288 178.442 176.094 0.100 0.000 1.054 287 V CA 1.951 64.302 62.300 0.085 0.000 1.073 287 V CB 0.040 31.910 31.823 0.078 0.000 0.699 287 V HN 0.529 nan 8.190 nan 0.000 0.463 288 G N -0.667 108.197 108.800 0.107 0.000 2.430 288 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 288 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 288 G C 1.067 176.044 174.900 0.129 0.000 1.146 288 G CA 0.672 45.839 45.100 0.113 0.000 0.793 288 G HN 0.745 nan 8.290 nan 0.000 0.537 289 A N -0.210 122.696 122.820 0.143 0.000 2.965 289 A HA 0.566 4.886 4.320 0.000 0.000 0.304 289 A C 1.392 179.147 177.584 0.285 0.000 1.214 289 A CA 0.663 52.825 52.037 0.207 0.000 0.977 289 A CB -0.634 18.489 19.000 0.204 0.000 1.127 289 A HN 1.481 nan 8.150 nan 0.000 0.572 290 G N -1.052 107.898 108.800 0.250 0.000 2.160 290 G HA2 0.231 4.192 3.960 0.000 0.000 0.244 290 G HA3 0.231 4.192 3.960 0.000 0.000 0.244 290 G C 1.368 176.550 174.900 0.469 0.000 1.022 290 G CA 0.464 45.793 45.100 0.381 0.000 0.741 290 G HN 2.559 nan 8.290 nan 0.000 0.508 291 G N -1.724 107.244 108.800 0.280 0.000 2.760 291 G HA2 0.021 3.981 3.960 0.000 0.000 0.246 291 G HA3 0.021 3.981 3.960 0.000 0.000 0.246 291 G C 0.634 175.612 174.900 0.131 0.000 1.359 291 G CA -0.177 45.070 45.100 0.245 0.000 0.861 291 G HN 0.990 nan 8.290 nan 0.000 0.541 292 L N 0.304 121.575 121.223 0.080 0.000 2.046 292 L HA -0.067 4.273 4.340 0.000 0.000 0.208 292 L C 3.278 180.105 176.870 -0.073 0.000 1.077 292 L CA 2.976 57.744 54.840 -0.120 0.000 0.747 292 L CB -2.174 39.614 42.059 -0.452 0.000 0.896 292 L HN 0.824 nan 8.230 nan 0.000 0.432 293 T N -1.642 112.980 114.554 0.114 0.000 2.699 293 T HA -0.262 4.089 4.350 0.000 0.000 0.268 293 T C 1.915 176.485 174.700 -0.217 0.000 1.036 293 T CA 2.023 64.127 62.100 0.006 0.000 1.147 293 T CB -0.235 68.596 68.868 -0.062 0.000 0.862 293 T HN 0.388 nan 8.240 nan 0.000 0.446 294 H N -0.238 118.665 119.070 -0.279 0.000 2.451 294 H HA 0.269 4.826 4.556 0.001 0.000 0.294 294 H C 1.871 177.111 175.328 -0.147 0.000 1.028 294 H CA 0.477 56.355 56.048 -0.284 0.000 1.349 294 H CB -0.379 29.336 29.762 -0.078 0.000 1.444 294 H HN 0.131 nan 8.280 nan 0.000 0.538 295 L N 0.887 122.038 121.223 -0.119 0.000 2.127 295 L HA -0.103 4.237 4.340 0.000 0.000 0.211 295 L C 2.471 179.281 176.870 -0.100 0.000 1.089 295 L CA 1.618 56.335 54.840 -0.205 0.000 0.757 295 L CB -0.572 41.247 42.059 -0.401 0.000 0.899 295 L HN 0.202 nan 8.230 nan 0.000 0.434 296 R N -0.770 119.732 120.500 0.004 0.000 2.096 296 R HA -0.167 4.173 4.340 0.000 0.000 0.235 296 R C 2.384 178.726 176.300 0.070 0.000 1.127 296 R CA 1.566 57.799 56.100 0.223 0.000 0.968 296 R CB -0.118 30.243 30.300 0.101 0.000 0.861 296 R HN 0.340 nan 8.270 nan 0.000 0.440 297 R N -0.109 120.304 120.500 -0.144 0.000 2.090 297 R HA -0.007 4.333 4.340 0.000 0.000 0.228 297 R C 2.294 178.463 176.300 -0.218 0.000 1.110 297 R CA 1.387 57.357 56.100 -0.217 0.000 0.973 297 R CB -0.182 29.890 30.300 -0.381 0.000 0.869 297 R HN 0.279 nan 8.270 nan 0.000 0.440 298 I N 0.454 120.862 120.570 -0.269 0.000 2.202 298 I HA -0.253 3.918 4.170 0.000 0.000 0.242 298 I C 2.567 178.661 176.117 -0.039 0.000 1.091 298 I CA 1.231 62.420 61.300 -0.184 0.000 1.368 298 I CB -0.413 37.489 38.000 -0.165 0.000 1.058 298 I HN 0.193 nan 8.210 nan 0.000 0.410 299 A N 0.565 123.423 122.820 0.063 0.000 1.883 299 A HA -0.251 4.069 4.320 0.000 0.000 0.217 299 A C 1.981 179.594 177.584 0.049 0.000 1.186 299 A CA 2.118 54.232 52.037 0.129 0.000 0.624 299 A CB -0.635 18.558 19.000 0.321 0.000 0.822 299 A HN 0.356 nan 8.150 nan 0.000 0.444 300 D N -0.497 119.932 120.400 0.049 0.000 2.117 300 D HA -0.131 4.509 4.640 0.000 0.000 0.197 300 D C 1.867 178.166 176.300 -0.002 0.000 0.987 300 D CA 1.382 55.394 54.000 0.020 0.000 0.829 300 D CB -0.385 40.437 40.800 0.037 0.000 0.961 300 D HN 0.364 nan 8.370 nan 0.000 0.460 301 L N 1.092 122.308 121.223 -0.012 0.000 2.017 301 L HA -0.077 4.264 4.340 0.000 0.000 0.208 301 L C 2.163 179.076 176.870 0.071 0.000 1.073 301 L CA 1.898 56.747 54.840 0.014 0.000 0.745 301 L CB -0.811 41.229 42.059 -0.031 0.000 0.894 301 L HN -0.035 nan 8.230 nan 0.000 0.432 302 A N -0.724 122.118 122.820 0.037 0.000 1.940 302 A HA -0.239 4.081 4.320 0.000 0.000 0.219 302 A C 2.491 180.098 177.584 0.039 0.000 1.176 302 A CA 2.130 54.195 52.037 0.047 0.000 0.631 302 A CB -1.220 17.786 19.000 0.010 0.000 0.814 302 A HN 0.702 nan 8.150 nan 0.000 0.446 303 S N 0.103 115.800 115.700 -0.005 0.000 2.419 303 S HA -0.102 4.369 4.470 0.000 0.000 0.233 303 S C 1.800 176.356 174.600 -0.073 0.000 1.016 303 S CA 1.394 59.565 58.200 -0.048 0.000 0.974 303 S CB -0.764 62.395 63.200 -0.068 0.000 0.786 303 S HN 0.482 nan 8.310 nan 0.000 0.492 304 L N -1.062 120.111 121.223 -0.083 0.000 2.191 304 L HA -0.018 4.323 4.340 0.000 0.000 0.212 304 L C 1.373 177.974 176.870 -0.449 0.000 1.103 304 L CA 1.235 55.920 54.840 -0.258 0.000 0.769 304 L CB -0.470 41.404 42.059 -0.308 0.000 0.908 304 L HN 0.377 nan 8.230 nan 0.000 0.438 305 Y N -0.863 119.399 120.300 -0.063 0.000 2.681 305 Y HA 0.168 4.719 4.550 0.001 0.000 0.267 305 Y C 0.708 176.555 175.900 -0.088 0.000 1.166 305 Y CA -0.564 57.495 58.100 -0.068 0.000 1.209 305 Y CB 0.054 38.476 38.460 -0.064 0.000 1.161 305 Y HN 0.116 nan 8.280 nan 0.000 0.534 306 Q N -0.836 118.951 119.800 -0.021 0.000 2.468 306 Q HA -0.181 4.159 4.340 0.000 0.000 0.256 306 Q C -0.444 175.493 176.000 -0.105 0.000 0.984 306 Q CA 0.469 56.231 55.803 -0.068 0.000 1.110 306 Q CB -1.819 26.875 28.738 -0.074 0.000 1.527 306 Q HN 0.186 nan 8.270 nan 0.000 0.535 307 V N 0.906 120.775 119.914 -0.074 0.000 2.583 307 V HA 0.255 4.375 4.120 0.000 0.000 0.287 307 V C 0.781 176.783 176.094 -0.153 0.000 1.051 307 V CA 0.166 62.380 62.300 -0.143 0.000 1.010 307 V CB 1.426 33.204 31.823 -0.075 0.000 0.988 307 V HN 0.178 nan 8.190 nan 0.000 0.478 308 R N 1.728 122.074 120.500 -0.256 0.000 2.758 308 R HA 0.571 4.911 4.340 0.000 0.000 0.265 308 R C 0.018 176.343 176.300 0.042 0.000 1.016 308 R CA -0.604 55.417 56.100 -0.132 0.000 1.040 308 R CB 1.568 31.763 30.300 -0.175 0.000 1.152 308 R HN 0.835 nan 8.270 nan 0.000 0.503 309 T N -1.831 112.779 114.554 0.093 0.000 2.897 309 T HA 0.444 4.794 4.350 0.000 0.000 0.294 309 T C 0.613 175.451 174.700 0.229 0.000 1.004 309 T CA -0.556 61.657 62.100 0.189 0.000 1.106 309 T CB 1.386 70.429 68.868 0.292 0.000 0.949 309 T HN 0.703 nan 8.240 nan 0.000 0.520 310 G N 1.571 110.547 108.800 0.294 0.000 4.831 310 G HA2 0.394 4.354 3.960 0.000 0.000 0.231 310 G HA3 0.394 4.354 3.960 0.000 0.000 0.231 310 G C 0.116 175.230 174.900 0.357 0.000 1.006 310 G CA -0.731 44.615 45.100 0.409 0.000 0.792 310 G HN 1.026 nan 8.290 nan 0.000 0.546 311 C N 1.643 121.115 119.300 0.287 0.000 2.334 311 C HA 0.029 4.489 4.460 0.000 0.000 0.395 311 C C 1.290 176.434 174.990 0.257 0.000 1.507 311 C CA -0.020 59.141 59.018 0.238 0.000 1.494 311 C CB -1.236 26.633 27.740 0.215 0.000 2.509 311 C HN 0.751 nan 8.230 nan 0.000 0.599 312 H N 1.350 120.493 119.070 0.122 0.000 2.948 312 H HA 0.373 4.929 4.556 0.000 0.000 0.351 312 H C 0.810 176.192 175.328 0.090 0.000 1.079 312 H CA 0.989 57.109 56.048 0.121 0.000 1.407 312 H CB 0.457 30.260 29.762 0.069 0.000 1.373 312 H HN 0.775 nan 8.280 nan 0.000 0.605 313 G N 2.980 111.558 108.800 -0.369 0.000 5.414 313 G HA2 0.488 4.448 3.960 0.000 0.000 0.202 313 G HA3 0.488 4.448 3.960 0.000 0.000 0.202 313 G C -0.204 174.481 174.900 -0.359 0.000 0.727 313 G CA 0.146 45.050 45.100 -0.326 0.000 0.670 313 G HN 0.855 nan 8.290 nan 0.000 0.442 314 A N 0.118 122.606 122.820 -0.553 0.000 2.327 314 A HA 0.574 4.894 4.320 0.000 0.000 0.255 314 A C 2.002 179.482 177.584 -0.173 0.000 1.099 314 A CA 0.797 52.676 52.037 -0.264 0.000 0.801 314 A CB 0.183 19.163 19.000 -0.034 0.000 1.062 314 A HN 0.896 nan 8.150 nan 0.000 0.496 315 T N -1.264 113.216 114.554 -0.123 0.000 2.929 315 T HA -0.152 4.198 4.350 0.000 0.000 0.271 315 T C 0.835 175.712 174.700 0.296 0.000 1.085 315 T CA 1.541 63.646 62.100 0.009 0.000 1.125 315 T CB -0.550 68.324 68.868 0.010 0.000 0.874 315 T HN 0.749 nan 8.240 nan 0.000 0.494 316 D N 0.577 121.081 120.400 0.175 0.000 2.378 316 D HA -0.002 4.638 4.640 0.000 0.000 0.227 316 D C -0.000 176.486 176.300 0.311 0.000 1.012 316 D CA 0.014 54.132 54.000 0.196 0.000 0.905 316 D CB -0.184 40.690 40.800 0.124 0.000 0.895 316 D HN 0.339 nan 8.370 nan 0.000 0.532 317 L N 1.815 123.212 121.223 0.290 0.000 2.276 317 L HA 0.173 4.514 4.340 0.000 0.000 0.286 317 L C 0.639 177.607 176.870 0.164 0.000 1.024 317 L CA -0.802 54.147 54.840 0.183 0.000 0.826 317 L CB 1.501 43.586 42.059 0.043 0.000 1.211 317 L HN -0.022 nan 8.230 nan 0.000 0.422 318 S N 4.095 119.721 115.700 -0.124 0.000 2.587 318 S HA 0.252 4.722 4.470 0.000 0.000 0.260 318 S C -1.715 172.485 174.600 -0.667 0.000 1.353 318 S CA -0.667 56.987 58.200 -0.911 0.000 0.995 318 S CB 0.392 62.782 63.200 -1.349 0.000 0.912 318 S HN 0.514 nan 8.310 nan 0.000 0.568 319 P HA -0.029 nan 4.420 nan 0.000 0.221 319 P C 1.373 178.528 177.300 -0.243 0.000 1.145 319 P CA 0.495 63.356 63.100 -0.397 0.000 0.795 319 P CB -0.111 31.332 31.700 -0.429 0.000 0.775 320 V N -0.849 118.803 119.914 -0.437 0.000 2.358 320 V HA -0.222 3.898 4.120 0.000 0.000 0.246 320 V C 2.284 178.217 176.094 -0.268 0.000 1.047 320 V CA 2.396 64.502 62.300 -0.323 0.000 1.035 320 V CB -1.672 29.981 31.823 -0.283 0.000 0.658 320 V HN 0.179 nan 8.190 nan 0.000 0.452 321 T N -0.279 114.149 114.554 -0.210 0.000 2.777 321 T HA -0.203 4.148 4.350 0.000 0.000 0.266 321 T C 1.899 176.535 174.700 -0.108 0.000 1.040 321 T CA 1.935 63.965 62.100 -0.116 0.000 1.141 321 T CB -0.294 68.534 68.868 -0.067 0.000 0.868 321 T HN 0.310 nan 8.240 nan 0.000 0.444 322 M N 1.662 121.177 119.600 -0.141 0.000 2.117 322 M HA 0.061 4.541 4.480 0.000 0.000 0.262 322 M C 2.233 178.359 176.300 -0.290 0.000 1.065 322 M CA 1.577 56.731 55.300 -0.244 0.000 1.114 322 M CB -1.144 31.252 32.600 -0.340 0.000 1.361 322 M HN 0.227 nan 8.290 nan 0.000 0.408 323 G N -0.853 107.878 108.800 -0.114 0.000 2.433 323 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 323 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 323 G C 1.582 176.582 174.900 0.168 0.000 1.186 323 G CA 1.144 46.302 45.100 0.096 0.000 0.779 323 G HN 0.576 nan 8.290 nan 0.000 0.543 324 C N 0.962 120.310 119.300 0.079 0.000 2.429 324 C HA 0.166 4.626 4.460 0.000 0.000 0.277 324 C C 3.556 178.646 174.990 0.167 0.000 1.262 324 C CA 0.811 59.927 59.018 0.162 0.000 1.733 324 C CB -0.999 26.781 27.740 0.067 0.000 2.010 324 C HN 0.574 nan 8.230 nan 0.000 0.483 325 A N 0.323 123.182 122.820 0.064 0.000 1.933 325 A HA -0.113 4.207 4.320 0.000 0.000 0.218 325 A C 2.112 179.767 177.584 0.120 0.000 1.175 325 A CA 1.494 53.588 52.037 0.096 0.000 0.628 325 A CB -0.579 18.428 19.000 0.012 0.000 0.814 325 A HN 0.634 nan 8.150 nan 0.000 0.444 326 L N -1.653 119.545 121.223 -0.040 0.000 2.109 326 L HA -0.134 4.206 4.340 0.000 0.000 0.207 326 L C 2.620 179.421 176.870 -0.114 0.000 1.086 326 L CA 1.020 55.758 54.840 -0.171 0.000 0.760 326 L CB -0.703 41.147 42.059 -0.348 0.000 0.910 326 L HN 0.469 nan 8.230 nan 0.000 0.437 327 H N -1.007 118.119 119.070 0.093 0.000 2.357 327 H HA -0.187 4.369 4.556 0.000 0.000 0.301 327 H C 2.097 177.552 175.328 0.212 0.000 1.082 327 H CA 1.855 58.014 56.048 0.185 0.000 1.342 327 H CB -0.184 29.712 29.762 0.223 0.000 1.389 327 H HN 0.273 nan 8.280 nan 0.000 0.511 328 F N 2.374 122.444 119.950 0.201 0.000 2.102 328 F HA -0.188 4.339 4.527 0.001 0.000 0.298 328 F C 1.919 177.828 175.800 0.181 0.000 1.105 328 F CA 1.469 59.609 58.000 0.234 0.000 1.239 328 F CB -0.167 38.931 39.000 0.163 0.000 0.991 328 F HN -0.027 nan 8.300 nan 0.000 0.474 329 D N -0.445 119.974 120.400 0.032 0.000 2.178 329 D HA -0.144 4.497 4.640 0.000 0.000 0.201 329 D C 2.257 178.265 176.300 -0.486 0.000 0.980 329 D CA 1.830 55.677 54.000 -0.254 0.000 0.842 329 D CB -0.655 39.985 40.800 -0.267 0.000 0.948 329 D HN 0.318 nan 8.370 nan 0.000 0.472 330 T N -0.260 114.091 114.554 -0.337 0.000 2.867 330 T HA -0.134 4.216 4.350 0.000 0.000 0.268 330 T C 1.512 176.066 174.700 -0.244 0.000 1.057 330 T CA 0.954 62.827 62.100 -0.378 0.000 1.136 330 T CB -0.047 68.564 68.868 -0.427 0.000 0.874 330 T HN 0.377 nan 8.240 nan 0.000 0.466 331 W N 1.424 122.566 121.300 -0.263 0.000 2.644 331 W HA 0.383 5.043 4.660 -0.000 0.000 0.279 331 W C 0.466 176.834 176.519 -0.252 0.000 1.164 331 W CA -0.459 56.770 57.345 -0.192 0.000 1.457 331 W CB -0.437 28.966 29.460 -0.096 0.000 1.087 331 W HN -0.150 nan 8.180 nan 0.000 0.573 332 V N 5.908 125.079 119.914 -1.240 0.000 2.583 332 V HA -0.097 4.023 4.120 0.000 0.000 0.302 332 V C -0.606 174.930 176.094 -0.930 0.000 1.033 332 V CA -0.204 61.101 62.300 -1.659 0.000 1.194 332 V CB 1.000 32.041 31.823 -1.304 0.000 0.879 332 V HN 0.115 nan 8.190 nan 0.000 0.482 333 P HA -0.136 nan 4.420 nan 0.000 0.215 333 P C 0.605 177.753 177.300 -0.253 0.000 1.157 333 P CA 1.235 64.075 63.100 -0.434 0.000 0.863 333 P CB -0.136 31.355 31.700 -0.349 0.000 0.787 334 N N 0.088 118.644 118.700 -0.240 0.000 2.843 334 N HA -0.019 4.721 4.740 0.000 0.000 0.284 334 N C -0.296 175.183 175.510 -0.053 0.000 1.274 334 N CA -0.639 52.336 53.050 -0.125 0.000 1.045 334 N CB -1.260 37.157 38.487 -0.116 0.000 1.370 334 N HN 0.063 nan 8.380 nan 0.000 0.525 335 F N 0.762 120.606 119.950 -0.176 0.000 2.518 335 F HA 0.478 5.005 4.527 0.000 0.000 0.359 335 F C 1.181 177.008 175.800 0.045 0.000 1.118 335 F CA 0.038 57.983 58.000 -0.091 0.000 1.287 335 F CB 1.047 39.954 39.000 -0.155 0.000 1.132 335 F HN 0.138 nan 8.300 nan 0.000 0.587 336 G N 5.261 113.580 108.800 -0.802 0.000 2.894 336 G HA2 0.294 4.254 3.960 0.000 0.000 0.202 336 G HA3 0.294 4.254 3.960 0.000 0.000 0.202 336 G C -0.431 174.010 174.900 -0.764 0.000 1.130 336 G CA 0.402 45.286 45.100 -0.360 0.000 0.820 336 G HN 0.695 nan 8.290 nan 0.000 0.647 337 I N -1.227 118.780 120.570 -0.937 0.000 3.033 337 I HA 0.454 4.625 4.170 0.000 0.000 0.306 337 I C -2.281 173.787 176.117 -0.081 0.000 1.473 337 I CA -0.924 60.070 61.300 -0.510 0.000 0.951 337 I CB 2.394 40.200 38.000 -0.323 0.000 1.338 337 I HN 0.155 nan 8.210 nan 0.000 0.518 338 Q N 3.797 123.693 119.800 0.159 0.000 2.292 338 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 338 Q C -1.256 174.711 176.000 -0.055 0.000 1.024 338 Q CA -0.452 55.452 55.803 0.168 0.000 0.768 338 Q CB 1.689 30.551 28.738 0.207 0.000 1.250 338 Q HN 0.518 nan 8.270 nan 0.000 0.447 339 E N 3.183 123.296 120.200 -0.145 0.000 2.384 339 E HA 0.140 4.490 4.350 0.000 0.000 0.266 339 E C -1.485 174.971 176.600 -0.241 0.000 1.012 339 E CA -0.217 55.814 56.400 -0.615 0.000 0.901 339 E CB 0.535 30.048 29.700 -0.312 0.000 0.967 339 E HN 0.618 nan 8.360 nan 0.000 0.435 340 Y N 5.188 125.242 120.300 -0.410 0.000 2.322 340 Y HA 0.348 4.899 4.550 0.001 0.000 0.324 340 Y C -1.444 174.334 175.900 -0.204 0.000 1.027 340 Y CA -1.008 56.952 58.100 -0.234 0.000 1.179 340 Y CB 0.994 39.372 38.460 -0.137 0.000 1.136 340 Y HN 0.551 nan 8.280 nan 0.000 0.449 341 M N 6.599 125.858 119.600 -0.568 0.000 2.181 341 M HA 0.501 4.981 4.480 0.000 0.000 0.323 341 M C -0.385 175.414 176.300 -0.835 0.000 1.004 341 M CA -0.737 54.146 55.300 -0.694 0.000 0.941 341 M CB 1.698 33.955 32.600 -0.572 0.000 1.579 341 M HN 0.605 nan 8.290 nan 0.000 0.427 342 R N 2.096 122.110 120.500 -0.810 0.000 2.590 342 R HA 0.180 4.520 4.340 0.000 0.000 0.274 342 R C -0.196 175.925 176.300 -0.299 0.000 1.061 342 R CA -0.070 55.709 56.100 -0.534 0.000 1.081 342 R CB 0.450 30.558 30.300 -0.320 0.000 0.984 342 R HN 0.541 nan 8.270 nan 0.000 0.448 343 H N 0.381 119.450 119.070 -0.001 0.000 2.508 343 H HA 0.080 4.636 4.556 0.000 0.000 0.358 343 H C 0.542 175.910 175.328 0.067 0.000 1.212 343 H CA -0.098 55.987 56.048 0.062 0.000 1.356 343 H CB 1.177 30.997 29.762 0.096 0.000 1.525 343 H HN 0.614 nan 8.280 nan 0.000 0.578 344 T N -1.485 113.205 114.554 0.226 0.000 2.813 344 T HA 0.039 4.390 4.350 0.000 0.000 0.297 344 T C 1.208 175.988 174.700 0.133 0.000 1.036 344 T CA -0.613 61.565 62.100 0.131 0.000 1.044 344 T CB 0.850 69.771 68.868 0.089 0.000 0.993 344 T HN 0.565 nan 8.240 nan 0.000 0.535 345 E N 0.621 120.878 120.200 0.095 0.000 2.077 345 E HA -0.169 4.181 4.350 0.000 0.000 0.193 345 E C 2.084 178.728 176.600 0.073 0.000 0.989 345 E CA 1.340 57.796 56.400 0.093 0.000 0.800 345 E CB -0.113 29.632 29.700 0.075 0.000 0.746 345 E HN 0.718 nan 8.360 nan 0.000 0.452 346 E N 0.312 120.526 120.200 0.024 0.000 2.058 346 E HA -0.156 4.194 4.350 0.000 0.000 0.194 346 E C 2.162 178.720 176.600 -0.069 0.000 0.997 346 E CA 1.604 57.959 56.400 -0.075 0.000 0.801 346 E CB -0.521 29.009 29.700 -0.283 0.000 0.746 346 E HN 0.128 nan 8.360 nan 0.000 0.450 347 T N 1.139 115.707 114.554 0.023 0.000 2.708 347 T HA -0.144 4.206 4.350 0.000 0.000 0.266 347 T C 1.175 175.974 174.700 0.165 0.000 1.037 347 T CA 1.546 63.724 62.100 0.131 0.000 1.146 347 T CB -0.396 68.592 68.868 0.200 0.000 0.865 347 T HN 0.113 nan 8.240 nan 0.000 0.435 348 D N 1.143 121.649 120.400 0.177 0.000 2.178 348 D HA 0.003 4.644 4.640 0.000 0.000 0.201 348 D C 2.231 178.639 176.300 0.181 0.000 0.980 348 D CA 1.058 55.217 54.000 0.265 0.000 0.842 348 D CB -0.331 40.647 40.800 0.297 0.000 0.948 348 D HN 0.425 nan 8.370 nan 0.000 0.472 349 A N 0.280 123.161 122.820 0.101 0.000 1.929 349 A HA -0.058 4.263 4.320 0.000 0.000 0.216 349 A C 2.415 180.011 177.584 0.019 0.000 1.176 349 A CA 0.691 52.763 52.037 0.059 0.000 0.628 349 A CB -0.362 18.677 19.000 0.065 0.000 0.816 349 A HN 0.142 nan 8.150 nan 0.000 0.444 350 V N -1.703 118.189 119.914 -0.038 0.000 2.667 350 V HA -0.038 4.082 4.120 0.000 0.000 0.252 350 V C 0.352 176.185 176.094 -0.434 0.000 1.065 350 V CA 0.993 63.148 62.300 -0.243 0.000 1.083 350 V CB -0.658 30.943 31.823 -0.370 0.000 0.692 350 V HN 0.487 nan 8.190 nan 0.000 0.468 351 F N 1.716 121.682 119.950 0.027 0.000 2.449 351 F HA 0.408 4.935 4.527 0.000 0.000 0.329 351 F C -2.255 173.640 175.800 0.159 0.000 1.245 351 F CA -3.107 54.922 58.000 0.048 0.000 1.193 351 F CB 0.510 39.468 39.000 -0.071 0.000 1.425 351 F HN 0.023 nan 8.300 nan 0.000 0.544 352 P HA 0.011 nan 4.420 nan 0.000 0.264 352 P C -0.660 176.736 177.300 0.160 0.000 1.193 352 P CA 0.660 63.817 63.100 0.095 0.000 0.763 352 P CB 0.725 32.454 31.700 0.049 0.000 0.810 353 H N 0.486 119.552 119.070 -0.007 0.000 2.949 353 H HA 0.434 4.990 4.556 0.000 0.000 0.356 353 H C -1.266 174.038 175.328 -0.040 0.000 1.212 353 H CA -0.821 55.203 56.048 -0.042 0.000 1.136 353 H CB 1.305 30.885 29.762 -0.303 0.000 1.869 353 H HN 0.203 nan 8.280 nan 0.000 0.556 354 D N 1.001 121.529 120.400 0.214 0.000 2.736 354 D HA 0.186 4.826 4.640 0.000 0.000 0.293 354 D C -1.311 175.250 176.300 0.436 0.000 1.241 354 D CA -0.281 53.884 54.000 0.276 0.000 0.965 354 D CB -0.730 40.254 40.800 0.306 0.000 0.992 354 D HN 0.445 nan 8.370 nan 0.000 0.510 355 Y N -0.767 119.799 120.300 0.444 0.000 2.581 355 Y HA 0.725 5.275 4.550 0.000 0.000 0.337 355 Y C -1.597 174.570 175.900 0.446 0.000 1.108 355 Y CA -1.798 56.457 58.100 0.258 0.000 1.033 355 Y CB 0.420 38.908 38.460 0.047 0.000 1.318 355 Y HN 0.019 nan 8.280 nan 0.000 0.459 356 W N 2.391 123.940 121.300 0.415 0.000 3.062 356 W HA 0.792 5.452 4.660 0.000 0.000 0.336 356 W C -2.530 174.217 176.519 0.380 0.000 1.224 356 W CA -1.924 55.624 57.345 0.338 0.000 1.159 356 W CB 1.150 30.718 29.460 0.180 0.000 1.454 356 W HN 0.670 nan 8.180 nan 0.000 0.569 357 F N 2.745 122.905 119.950 0.350 0.000 2.443 357 F HA 0.658 5.186 4.527 0.001 0.000 0.335 357 F C -0.740 175.245 175.800 0.308 0.000 1.104 357 F CA -0.776 57.342 58.000 0.196 0.000 1.013 357 F CB 1.750 40.839 39.000 0.147 0.000 1.136 357 F HN 0.480 nan 8.300 nan 0.000 0.470 358 E N 4.619 124.479 120.200 -0.567 0.000 2.343 358 E HA 0.226 4.576 4.350 0.000 0.000 0.288 358 E C -1.086 175.215 176.600 -0.499 0.000 0.907 358 E CA -0.627 55.565 56.400 -0.347 0.000 0.792 358 E CB 1.009 30.730 29.700 0.034 0.000 1.275 358 E HN 0.431 nan 8.360 nan 0.000 0.402 359 K N 3.523 123.652 120.400 -0.452 0.000 3.490 359 K HA -0.217 4.104 4.320 0.000 0.000 0.273 359 K C 0.506 176.906 176.600 -0.333 0.000 0.916 359 K CA 1.359 57.481 56.287 -0.274 0.000 0.718 359 K CB -1.868 30.573 32.500 -0.098 0.000 1.477 359 K HN 1.303 nan 8.250 nan 0.000 0.452 360 G N -0.073 108.390 108.800 -0.562 0.000 2.153 360 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 360 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 360 G C -0.167 174.594 174.900 -0.231 0.000 0.994 360 G CA 0.927 45.859 45.100 -0.280 0.000 0.698 360 G HN 0.548 nan 8.290 nan 0.000 0.521 361 E N -1.103 118.793 120.200 -0.507 0.000 2.367 361 E HA 0.689 5.039 4.350 0.000 0.000 0.273 361 E C -0.347 175.932 176.600 -0.535 0.000 0.903 361 E CA -0.939 55.183 56.400 -0.463 0.000 0.764 361 E CB 2.037 31.386 29.700 -0.585 0.000 1.252 361 E HN 0.147 nan 8.360 nan 0.000 0.446 362 L N 1.939 122.805 121.223 -0.595 0.000 2.334 362 L HA 0.601 4.941 4.340 0.000 0.000 0.272 362 L C -1.081 175.207 176.870 -0.971 0.000 1.020 362 L CA -0.669 53.850 54.840 -0.535 0.000 0.812 362 L CB 0.806 42.571 42.059 -0.489 0.000 1.264 362 L HN 0.473 nan 8.230 nan 0.000 0.439 363 F N 1.027 120.513 119.950 -0.773 0.000 2.578 363 F HA 0.475 5.003 4.527 0.000 0.000 0.311 363 F C -0.231 174.949 175.800 -1.032 0.000 1.094 363 F CA -0.754 56.633 58.000 -1.023 0.000 0.923 363 F CB 2.042 40.113 39.000 -1.549 0.000 1.230 363 F HN -0.011 nan 8.300 nan 0.000 0.450 364 V N 2.506 122.101 119.914 -0.531 0.000 2.532 364 V HA 0.823 4.943 4.120 0.000 0.000 0.295 364 V C 0.233 176.285 176.094 -0.070 0.000 1.041 364 V CA -0.194 61.920 62.300 -0.311 0.000 0.926 364 V CB 1.540 33.092 31.823 -0.452 0.000 0.992 364 V HN 0.863 nan 8.190 nan 0.000 0.457 365 G N 3.379 112.328 108.800 0.248 0.000 2.563 365 G HA2 0.304 4.264 3.960 0.000 0.000 0.283 365 G HA3 0.304 4.264 3.960 0.000 0.000 0.283 365 G C 0.281 175.430 174.900 0.416 0.000 1.309 365 G CA -0.206 45.182 45.100 0.481 0.000 1.022 365 G HN 0.705 nan 8.290 nan 0.000 0.501 366 E N -0.347 120.064 120.200 0.351 0.000 2.479 366 E HA 0.038 4.388 4.350 0.000 0.000 0.193 366 E C 0.794 177.513 176.600 0.198 0.000 1.049 366 E CA 0.111 56.677 56.400 0.276 0.000 0.870 366 E CB -0.075 29.749 29.700 0.207 0.000 0.944 366 E HN 0.301 nan 8.360 nan 0.000 0.492 367 T N 3.873 118.556 114.554 0.215 0.000 2.908 367 T HA 0.056 4.406 4.350 0.000 0.000 0.301 367 T C -2.369 172.401 174.700 0.117 0.000 1.019 367 T CA -0.714 61.478 62.100 0.152 0.000 1.152 367 T CB 0.512 69.484 68.868 0.174 0.000 0.966 367 T HN -0.059 nan 8.240 nan 0.000 0.540 368 P HA 0.363 nan 4.420 nan 0.000 0.269 368 P C 0.730 178.002 177.300 -0.048 0.000 1.209 368 P CA 0.753 63.842 63.100 -0.019 0.000 0.776 368 P CB 0.387 32.066 31.700 -0.035 0.000 0.876 369 G N 2.484 111.221 108.800 -0.105 0.000 2.587 369 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 369 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 369 G C 0.249 175.041 174.900 -0.181 0.000 1.327 369 G CA 0.206 45.200 45.100 -0.176 0.000 0.898 369 G HN 0.713 nan 8.290 nan 0.000 0.551 370 H N -0.060 118.998 119.070 -0.020 0.000 2.539 370 H HA 0.457 5.013 4.556 0.000 0.000 0.267 370 H C 2.033 177.559 175.328 0.331 0.000 0.982 370 H CA 0.925 56.972 56.048 -0.001 0.000 1.146 370 H CB -0.177 29.665 29.762 0.132 0.000 1.382 370 H HN 2.372 nan 8.280 nan 0.000 0.577 371 G N -0.226 108.832 108.800 0.431 0.000 2.179 371 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 371 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 371 G C -0.084 175.083 174.900 0.446 0.000 0.977 371 G CA 0.356 45.711 45.100 0.425 0.000 0.641 371 G HN 0.459 nan 8.290 nan 0.000 0.533 372 V N 0.195 120.490 119.914 0.635 0.000 2.667 372 V HA 0.843 4.963 4.120 0.000 0.000 0.308 372 V C -0.068 176.312 176.094 0.477 0.000 1.048 372 V CA -0.585 62.006 62.300 0.485 0.000 0.928 372 V CB 2.004 34.022 31.823 0.324 0.000 1.004 372 V HN 0.289 nan 8.190 nan 0.000 0.444 373 D N 1.091 121.717 120.400 0.377 0.000 2.652 373 D HA 0.570 5.210 4.640 0.000 0.000 0.285 373 D C -1.489 174.995 176.300 0.307 0.000 1.173 373 D CA -0.475 53.733 54.000 0.346 0.000 0.981 373 D CB 2.638 43.602 40.800 0.272 0.000 1.440 373 D HN 0.546 nan 8.370 nan 0.000 0.485 374 I N 0.940 121.634 120.570 0.207 0.000 2.533 374 I HA 0.249 4.420 4.170 0.000 0.000 0.290 374 I C -1.274 174.822 176.117 -0.035 0.000 1.056 374 I CA -0.622 60.696 61.300 0.029 0.000 1.057 374 I CB 1.736 39.757 38.000 0.034 0.000 1.240 374 I HN 0.127 nan 8.210 nan 0.000 0.423 375 D N 7.069 127.405 120.400 -0.106 0.000 2.453 375 D HA 0.098 4.738 4.640 0.000 0.000 0.223 375 D C 0.913 177.166 176.300 -0.078 0.000 1.183 375 D CA 0.157 54.120 54.000 -0.061 0.000 0.933 375 D CB 0.872 41.645 40.800 -0.044 0.000 1.038 375 D HN 0.597 nan 8.370 nan 0.000 0.513 376 E N 2.106 122.271 120.200 -0.058 0.000 2.118 376 E HA -0.231 4.120 4.350 0.000 0.000 0.195 376 E C 1.382 177.964 176.600 -0.030 0.000 0.992 376 E CA 0.862 57.233 56.400 -0.048 0.000 0.804 376 E CB 0.277 29.950 29.700 -0.047 0.000 0.741 376 E HN 0.625 nan 8.360 nan 0.000 0.458 377 E N 0.642 120.826 120.200 -0.025 0.000 2.077 377 E HA -0.209 4.141 4.350 0.000 0.000 0.193 377 E C 2.127 178.716 176.600 -0.019 0.000 0.989 377 E CA 0.694 57.082 56.400 -0.020 0.000 0.800 377 E CB 0.038 29.728 29.700 -0.016 0.000 0.746 377 E HN 0.093 nan 8.360 nan 0.000 0.452 378 L N 0.699 121.919 121.223 -0.006 0.000 2.056 378 L HA 0.002 4.343 4.340 0.000 0.000 0.207 378 L C 2.217 179.135 176.870 0.080 0.000 1.078 378 L CA 2.042 56.899 54.840 0.028 0.000 0.749 378 L CB -0.768 41.326 42.059 0.058 0.000 0.901 378 L HN 0.166 nan 8.230 nan 0.000 0.433 379 A N -0.221 122.626 122.820 0.045 0.000 1.908 379 A HA -0.147 4.173 4.320 0.000 0.000 0.218 379 A C 2.371 180.019 177.584 0.105 0.000 1.181 379 A CA 1.715 53.804 52.037 0.086 0.000 0.627 379 A CB -1.191 17.787 19.000 -0.038 0.000 0.818 379 A HN 0.556 nan 8.150 nan 0.000 0.445 380 A N -0.666 122.171 122.820 0.030 0.000 2.225 380 A HA -0.071 4.249 4.320 0.000 0.000 0.215 380 A C 1.810 179.371 177.584 -0.038 0.000 1.164 380 A CA 1.452 53.495 52.037 0.010 0.000 0.710 380 A CB -0.368 18.627 19.000 -0.008 0.000 0.780 380 A HN 0.572 nan 8.150 nan 0.000 0.473 381 K N -1.434 118.892 120.400 -0.123 0.000 2.404 381 K HA 0.116 4.437 4.320 0.000 0.000 0.194 381 K C -1.024 175.273 176.600 -0.505 0.000 1.023 381 K CA 0.182 56.276 56.287 -0.322 0.000 1.094 381 K CB 0.222 32.456 32.500 -0.443 0.000 0.841 381 K HN 0.547 nan 8.250 nan 0.000 0.523 382 Y N 1.801 122.116 120.300 0.026 0.000 2.787 382 Y HA 0.217 4.767 4.550 0.001 0.000 0.352 382 Y C -2.395 173.536 175.900 0.051 0.000 1.027 382 Y CA -3.302 54.820 58.100 0.037 0.000 1.219 382 Y CB 0.590 39.080 38.460 0.050 0.000 1.110 382 Y HN -0.029 nan 8.280 nan 0.000 0.614 383 P HA -0.097 nan 4.420 nan 0.000 0.268 383 P C -0.259 177.131 177.300 0.150 0.000 1.205 383 P CA -0.023 63.155 63.100 0.130 0.000 0.771 383 P CB 1.034 32.782 31.700 0.080 0.000 0.858 384 Y N 3.084 123.413 120.300 0.049 0.000 2.811 384 Y HA -0.008 4.542 4.550 0.000 0.000 0.334 384 Y C 0.500 176.405 175.900 0.008 0.000 1.247 384 Y CA 0.745 58.861 58.100 0.026 0.000 1.526 384 Y CB 0.385 38.855 38.460 0.016 0.000 1.284 384 Y HN 0.339 nan 8.280 nan 0.000 0.586 385 K N 8.303 128.241 120.400 -0.771 0.000 2.613 385 K HA 0.409 4.729 4.320 0.000 0.000 0.248 385 K C -2.962 173.140 176.600 -0.830 0.000 0.959 385 K CA -2.210 53.728 56.287 -0.580 0.000 0.855 385 K CB 1.519 33.860 32.500 -0.265 0.000 1.143 385 K HN 0.353 nan 8.250 nan 0.000 0.437 386 P HA -0.028 nan 4.420 nan 0.000 0.260 386 P C -1.524 175.562 177.300 -0.357 0.000 1.172 386 P CA 0.242 63.075 63.100 -0.446 0.000 0.760 386 P CB 0.817 32.428 31.700 -0.148 0.000 0.773 387 A N 3.746 126.315 122.820 -0.419 0.000 2.459 387 A HA 0.652 4.972 4.320 0.000 0.000 0.296 387 A C -1.672 175.707 177.584 -0.341 0.000 1.039 387 A CA -0.455 51.416 52.037 -0.276 0.000 0.698 387 A CB 0.945 19.815 19.000 -0.217 0.000 1.261 387 A HN 0.371 nan 8.150 nan 0.000 0.405 388 Y N 0.908 121.153 120.300 -0.092 0.000 2.549 388 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 388 Y C 0.343 176.145 175.900 -0.163 0.000 1.053 388 Y CA -0.693 57.348 58.100 -0.099 0.000 1.105 388 Y CB 1.671 40.076 38.460 -0.091 0.000 1.258 388 Y HN 0.609 nan 8.280 nan 0.000 0.478 389 L N 4.889 126.105 121.223 -0.012 0.000 2.418 389 L HA 0.360 4.701 4.340 0.000 0.000 0.265 389 L C -1.996 174.620 176.870 -0.423 0.000 1.143 389 L CA -1.789 52.882 54.840 -0.282 0.000 0.809 389 L CB 0.802 42.722 42.059 -0.231 0.000 1.124 389 L HN 0.392 nan 8.230 nan 0.000 0.456 390 P HA 0.194 nan 4.420 nan 0.000 0.276 390 P C -1.035 175.885 177.300 -0.633 0.000 1.261 390 P CA -0.269 62.418 63.100 -0.689 0.000 0.800 390 P CB 1.358 32.613 31.700 -0.743 0.000 1.066 391 V N -3.463 116.288 119.914 -0.271 0.000 3.019 391 V HA 0.949 5.069 4.120 0.000 0.000 0.317 391 V C -0.619 175.545 176.094 0.116 0.000 1.094 391 V CA -1.341 60.944 62.300 -0.026 0.000 1.000 391 V CB 1.227 33.046 31.823 -0.006 0.000 1.060 391 V HN 0.778 nan 8.190 nan 0.000 0.443 392 A N 2.319 125.291 122.820 0.253 0.000 2.386 392 A HA 0.957 5.278 4.320 0.000 0.000 0.311 392 A C -0.362 177.397 177.584 0.290 0.000 1.068 392 A CA -0.960 51.264 52.037 0.311 0.000 0.743 392 A CB 1.685 20.929 19.000 0.407 0.000 1.258 392 A HN 0.933 nan 8.150 nan 0.000 0.429 393 R N 0.954 121.606 120.500 0.254 0.000 2.795 393 R HA 0.600 4.940 4.340 0.000 0.000 0.275 393 R C -0.863 175.536 176.300 0.165 0.000 0.981 393 R CA -0.761 55.466 56.100 0.211 0.000 0.917 393 R CB 1.853 32.230 30.300 0.129 0.000 1.202 393 R HN 0.698 nan 8.270 nan 0.000 0.469 394 L N 1.130 122.401 121.223 0.080 0.000 2.479 394 L HA 0.177 4.517 4.340 0.000 0.000 0.249 394 L C 1.522 178.373 176.870 -0.031 0.000 1.178 394 L CA -0.175 54.636 54.840 -0.048 0.000 0.811 394 L CB 0.467 42.406 42.059 -0.201 0.000 1.187 394 L HN 0.667 nan 8.230 nan 0.000 0.480 395 E N 0.635 120.789 120.200 -0.078 0.000 2.130 395 E HA -0.250 4.100 4.350 0.000 0.000 0.196 395 E C 1.193 177.769 176.600 -0.039 0.000 0.998 395 E CA 1.754 58.117 56.400 -0.061 0.000 0.806 395 E CB -0.032 29.613 29.700 -0.090 0.000 0.738 395 E HN 0.718 nan 8.360 nan 0.000 0.459 396 D N -2.074 118.301 120.400 -0.042 0.000 2.340 396 D HA 0.062 4.703 4.640 0.000 0.000 0.220 396 D C 1.209 177.508 176.300 -0.001 0.000 1.039 396 D CA 0.783 54.770 54.000 -0.022 0.000 0.866 396 D CB 0.248 41.032 40.800 -0.025 0.000 0.913 396 D HN 0.237 nan 8.370 nan 0.000 0.523 397 G N -0.551 108.255 108.800 0.010 0.000 2.195 397 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 397 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 397 G C 0.414 175.349 174.900 0.059 0.000 0.990 397 G CA 0.079 45.198 45.100 0.032 0.000 0.639 397 G HN 0.416 nan 8.290 nan 0.000 0.514 398 T N 3.642 118.234 114.554 0.062 0.000 2.871 398 T HA 0.375 4.725 4.350 0.000 0.000 0.296 398 T C 0.964 175.782 174.700 0.196 0.000 0.998 398 T CA 0.219 62.390 62.100 0.117 0.000 1.162 398 T CB 0.573 69.508 68.868 0.113 0.000 0.947 398 T HN 0.192 nan 8.240 nan 0.000 0.536 399 M N 3.763 123.481 119.600 0.196 0.000 2.269 399 M HA 0.120 4.601 4.480 0.000 0.000 0.350 399 M C 0.022 176.546 176.300 0.373 0.000 1.429 399 M CA 0.324 55.753 55.300 0.215 0.000 1.063 399 M CB -0.061 32.618 32.600 0.132 0.000 1.841 399 M HN 0.721 nan 8.290 nan 0.000 0.455 400 W N 3.406 124.746 121.300 0.068 0.000 3.459 400 W HA 0.347 5.008 4.660 0.001 0.000 0.340 400 W C -0.656 175.893 176.519 0.050 0.000 1.275 400 W CA -0.627 56.755 57.345 0.061 0.000 0.985 400 W CB 1.550 31.060 29.460 0.083 0.000 1.745 400 W HN 0.400 nan 8.180 nan 0.000 0.627 401 N N 1.870 120.370 118.700 -0.333 0.000 2.425 401 N HA 0.096 4.836 4.740 0.000 0.000 0.268 401 N C -0.655 174.871 175.510 0.027 0.000 0.991 401 N CA -0.293 52.624 53.050 -0.222 0.000 0.931 401 N CB 1.239 39.465 38.487 -0.434 0.000 1.130 401 N HN 0.344 nan 8.380 nan 0.000 0.493 402 W N 0.000 121.305 121.300 0.008 0.000 2.388 402 W HA 0.000 4.660 4.660 0.001 0.000 0.303 402 W CA 0.000 57.399 57.345 0.090 0.000 1.226 402 W CB 0.000 29.509 29.460 0.082 0.000 1.126 402 W HN 0.000 nan 8.180 nan 0.000 0.535