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 3gs9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDIIVADFWX NNEEILTDFD XDSFXESWTE NEXWSIEFXV AQTXXXXXCY DATA SEQUENCE SFLDYESSVY FRGQEFVVKQ LSHDAXXXTL SKDIRAPHIY YTCQDGRQDD DATA SEQUENCE AITGSFTLEQ CLTHIFXTDN RGFSWEIIDP SNILEXVQQE NFGNNNYLTL DATA SEQUENCE IDQLLDDYGV VVIPDNRHLV FXPREIYGAK TENFIRYXYN TDEASFDIDT DATA SEQUENCE LSLXTXIXGY GXVDSNGNNY FSPITYTSPE VEXWGIRWQE PVSDERYTVA DATA SEQUENCE GNXQRRLXLE LQDYPATTGS VILXXXXECE XGDYVLFIYE PLGIDYDVQI DATA SEQUENCE VAYXXYPFTI XAPEITLSNN XXSIVSIXAQ LAXVLXG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.733 174.600 0.221 0.000 1.055 3 S CA 0.000 58.265 58.200 0.109 0.000 1.107 3 S CB 0.000 63.261 63.200 0.102 0.000 0.593 4 D N 2.376 122.864 120.400 0.147 0.000 2.425 4 D HA 0.415 5.058 4.640 0.005 0.000 0.247 4 D C -0.023 176.374 176.300 0.163 0.000 1.147 4 D CA 0.408 54.494 54.000 0.143 0.000 0.879 4 D CB 0.664 41.514 40.800 0.085 0.000 1.179 4 D HN 0.478 nan 8.370 nan 0.000 0.456 5 I N 3.350 124.007 120.570 0.145 0.000 2.396 5 I HA 0.199 4.372 4.170 0.005 0.000 0.292 5 I C 0.042 176.222 176.117 0.106 0.000 0.999 5 I CA -0.682 60.691 61.300 0.123 0.000 1.310 5 I CB 1.124 39.085 38.000 -0.065 0.000 1.404 5 I HN 0.061 nan 8.210 nan 0.000 0.496 6 I N 6.548 127.229 120.570 0.184 0.000 2.441 6 I HA 0.417 4.590 4.170 0.005 0.000 0.295 6 I C -0.138 176.156 176.117 0.295 0.000 0.994 6 I CA -0.820 60.595 61.300 0.193 0.000 1.144 6 I CB 1.684 39.770 38.000 0.143 0.000 1.314 6 I HN 0.221 nan 8.210 nan 0.000 0.445 7 V N 2.205 122.267 119.914 0.246 0.000 2.604 7 V HA 1.015 5.137 4.120 0.005 0.000 0.305 7 V C -0.347 175.938 176.094 0.318 0.000 1.043 7 V CA -0.643 61.826 62.300 0.281 0.000 0.888 7 V CB 1.476 33.439 31.823 0.234 0.000 0.995 7 V HN 0.899 nan 8.190 nan 0.000 0.429 8 A N 3.399 126.406 122.820 0.312 0.000 2.386 8 A HA 0.788 5.111 4.320 0.005 0.000 0.311 8 A C -0.417 177.284 177.584 0.194 0.000 1.068 8 A CA -0.508 51.683 52.037 0.256 0.000 0.743 8 A CB 1.278 20.422 19.000 0.240 0.000 1.258 8 A HN 1.158 nan 8.150 nan 0.000 0.429 9 D N 0.756 121.254 120.400 0.164 0.000 2.363 9 D HA 0.013 4.656 4.640 0.005 0.000 0.240 9 D C 0.757 177.098 176.300 0.068 0.000 1.236 9 D CA -0.464 53.643 54.000 0.178 0.000 0.927 9 D CB 0.227 41.198 40.800 0.285 0.000 1.150 9 D HN 0.357 nan 8.370 nan 0.000 0.458 10 F N -0.017 119.745 119.950 -0.312 0.000 2.202 10 F HA -0.013 4.517 4.527 0.005 0.000 0.301 10 F C 0.622 176.052 175.800 -0.616 0.000 1.082 10 F CA 0.727 58.316 58.000 -0.685 0.000 1.313 10 F CB 0.086 38.294 39.000 -1.319 0.000 1.024 10 F HN 0.293 nan 8.300 nan 0.000 0.495 14 N N 1.684 120.276 118.700 -0.179 0.000 2.448 14 N HA 0.313 5.055 4.740 0.005 0.000 0.279 14 N C -1.193 174.356 175.510 0.064 0.000 1.025 14 N CA -0.004 52.841 53.050 -0.341 0.000 0.898 14 N CB 2.196 40.031 38.487 -1.087 0.000 1.303 14 N HN 0.072 nan 8.380 nan 0.000 0.495 15 E N 1.532 121.923 120.200 0.319 0.000 2.275 15 E HA 0.363 4.716 4.350 0.005 0.000 0.270 15 E C -0.779 176.013 176.600 0.319 0.000 0.882 15 E CA -0.649 55.951 56.400 0.333 0.000 0.758 15 E CB 2.842 32.629 29.700 0.146 0.000 1.195 15 E HN 0.682 nan 8.360 nan 0.000 0.419 16 E N 1.818 122.144 120.200 0.210 0.000 2.447 16 E HA 0.400 4.753 4.350 0.005 0.000 0.279 16 E C -1.013 175.598 176.600 0.019 0.000 1.053 16 E CA -0.866 55.549 56.400 0.024 0.000 0.840 16 E CB 0.833 30.389 29.700 -0.240 0.000 1.409 16 E HN 0.315 nan 8.360 nan 0.000 0.461 17 I N 1.647 122.211 120.570 -0.011 0.000 2.533 17 I HA 0.054 4.227 4.170 0.005 0.000 0.284 17 I C -0.009 176.108 176.117 -0.001 0.000 1.109 17 I CA -0.617 60.691 61.300 0.013 0.000 1.412 17 I CB 0.425 38.433 38.000 0.013 0.000 1.396 17 I HN 0.409 nan 8.210 nan 0.000 0.543 18 L N 7.528 128.768 121.223 0.030 0.000 2.360 18 L HA 0.165 4.507 4.340 0.005 0.000 0.276 18 L C 1.030 177.984 176.870 0.139 0.000 1.121 18 L CA 0.887 55.755 54.840 0.047 0.000 0.845 18 L CB 0.869 42.900 42.059 -0.047 0.000 1.143 18 L HN 0.840 nan 8.230 nan 0.000 0.452 19 T N -1.263 113.366 114.554 0.125 0.000 3.028 19 T HA 0.148 4.500 4.350 0.005 0.000 0.250 19 T C 0.496 175.206 174.700 0.016 0.000 0.979 19 T CA 0.349 62.487 62.100 0.063 0.000 1.004 19 T CB -0.165 68.697 68.868 -0.010 0.000 1.120 19 T HN 0.563 nan 8.240 nan 0.000 0.482 20 D N 2.556 123.006 120.400 0.083 0.000 2.881 20 D HA 0.253 4.896 4.640 0.005 0.000 0.240 20 D C -0.034 176.320 176.300 0.090 0.000 1.249 20 D CA -0.881 53.137 54.000 0.031 0.000 0.839 20 D CB -1.131 39.689 40.800 0.034 0.000 1.042 20 D HN 0.646 nan 8.370 nan 0.000 0.475 21 F N -1.146 118.781 119.950 -0.039 0.000 2.470 21 F HA 0.628 5.157 4.527 0.003 0.000 0.329 21 F C 0.246 176.033 175.800 -0.021 0.000 1.072 21 F CA -1.570 56.435 58.000 0.008 0.000 0.989 21 F CB 0.992 39.986 39.000 -0.009 0.000 1.193 21 F HN -0.244 nan 8.300 nan 0.000 0.481 25 S N 0.163 116.036 115.700 0.289 0.000 2.406 25 S HA -0.009 4.463 4.470 0.005 0.000 0.228 25 S C 0.953 175.798 174.600 0.408 0.000 1.020 25 S CA 0.052 58.436 58.200 0.307 0.000 0.965 25 S CB -0.177 63.174 63.200 0.252 0.000 0.798 25 S HN 0.168 nan 8.310 nan 0.000 0.488 29 S N 2.967 118.834 115.700 0.278 0.000 2.538 29 S HA 0.683 5.156 4.470 0.005 0.000 0.288 29 S C -1.711 173.013 174.600 0.207 0.000 1.108 29 S CA -0.687 57.631 58.200 0.197 0.000 0.971 29 S CB 1.220 64.457 63.200 0.061 0.000 1.041 29 S HN 0.507 nan 8.310 nan 0.000 0.483 30 W N 2.298 123.346 121.300 -0.420 0.000 2.998 30 W HA 0.656 5.319 4.660 0.006 0.000 0.335 30 W C -1.542 174.742 176.519 -0.392 0.000 1.110 30 W CA -0.241 56.788 57.345 -0.527 0.000 1.230 30 W CB 1.469 30.197 29.460 -1.220 0.000 1.405 30 W HN 0.489 nan 8.180 nan 0.000 0.493 31 T N 4.486 118.339 114.554 -1.169 0.000 2.928 31 T HA 0.134 4.487 4.350 0.005 0.000 0.296 31 T C -0.878 173.009 174.700 -1.354 0.000 1.000 31 T CA -0.745 60.627 62.100 -1.213 0.000 0.989 31 T CB 1.665 70.209 68.868 -0.541 0.000 1.005 31 T HN 0.510 nan 8.240 nan 0.000 0.442 32 E N 3.261 122.601 120.200 -1.434 0.000 2.694 32 E HA -0.102 4.251 4.350 0.005 0.000 0.250 32 E C 0.164 176.640 176.600 -0.205 0.000 0.963 32 E CA 0.195 56.242 56.400 -0.588 0.000 0.949 32 E CB 0.075 29.628 29.700 -0.245 0.000 0.911 32 E HN 0.535 nan 8.360 nan 0.000 0.500 33 N N 2.675 121.382 118.700 0.010 0.000 2.710 33 N HA -0.239 4.504 4.740 0.005 0.000 0.249 33 N C -0.714 174.857 175.510 0.102 0.000 1.059 33 N CA 1.556 54.669 53.050 0.105 0.000 0.720 33 N CB -0.672 37.859 38.487 0.073 0.000 0.983 33 N HN 0.718 nan 8.380 nan 0.000 0.544 37 S N 5.177 121.218 115.700 0.568 0.000 2.596 37 S HA 0.845 5.317 4.470 0.005 0.000 0.270 37 S C -0.875 173.701 174.600 -0.040 0.000 1.155 37 S CA -0.925 57.428 58.200 0.255 0.000 0.827 37 S CB 1.949 65.215 63.200 0.111 0.000 1.130 37 S HN 0.964 nan 8.310 nan 0.000 0.467 38 I N -1.408 118.948 120.570 -0.355 0.000 2.603 38 I HA 0.846 5.019 4.170 0.005 0.000 0.300 38 I C -0.918 174.978 176.117 -0.368 0.000 1.017 38 I CA -0.784 60.197 61.300 -0.531 0.000 1.098 38 I CB 1.971 39.441 38.000 -0.883 0.000 1.279 38 I HN 0.740 nan 8.210 nan 0.000 0.437 39 E N 4.561 124.508 120.200 -0.423 0.000 2.314 39 E HA 0.689 5.042 4.350 0.005 0.000 0.272 39 E C -1.525 174.903 176.600 -0.287 0.000 0.884 39 E CA -0.565 55.638 56.400 -0.329 0.000 0.753 39 E CB 2.703 32.272 29.700 -0.218 0.000 1.213 39 E HN 0.635 nan 8.360 nan 0.000 0.432 43 A N 3.782 126.650 122.820 0.080 0.000 2.331 43 A HA 0.932 5.254 4.320 0.005 0.000 0.320 43 A C -0.448 177.163 177.584 0.046 0.000 1.138 43 A CA -0.656 51.410 52.037 0.047 0.000 0.790 43 A CB 1.774 20.794 19.000 0.034 0.000 1.206 43 A HN 1.025 nan 8.150 nan 0.000 0.470 44 Q N -0.096 119.729 119.800 0.042 0.000 2.359 44 Q HA 0.815 5.158 4.340 0.005 0.000 0.275 44 Q C 0.107 176.126 176.000 0.033 0.000 1.082 44 Q CA -0.021 55.807 55.803 0.042 0.000 0.849 44 Q CB 2.247 31.017 28.738 0.054 0.000 1.377 44 Q HN 0.989 nan 8.270 nan 0.000 0.452 52 Y N 0.933 121.326 120.300 0.154 0.000 2.258 52 Y HA 0.327 4.880 4.550 0.004 0.000 0.345 52 Y C 1.323 177.234 175.900 0.018 0.000 1.303 52 Y CA 0.545 58.639 58.100 -0.009 0.000 1.537 52 Y CB 0.543 38.861 38.460 -0.237 0.000 1.383 52 Y HN 0.474 nan 8.280 nan 0.000 0.606 53 S N 1.085 116.844 115.700 0.098 0.000 2.452 53 S HA 0.265 4.738 4.470 0.005 0.000 0.284 53 S C -0.284 174.285 174.600 -0.051 0.000 1.171 53 S CA -0.578 57.696 58.200 0.123 0.000 1.064 53 S CB 0.138 63.431 63.200 0.154 0.000 0.967 53 S HN 0.491 nan 8.310 nan 0.000 0.484 54 F N 0.891 120.952 119.950 0.185 0.000 2.537 54 F HA 0.385 4.914 4.527 0.004 0.000 0.277 54 F C 0.473 176.364 175.800 0.151 0.000 1.013 54 F CA -0.283 57.816 58.000 0.165 0.000 1.332 54 F CB 0.176 39.260 39.000 0.139 0.000 1.108 54 F HN 0.390 nan 8.300 nan 0.000 0.679 55 L N 1.123 122.543 121.223 0.328 0.000 2.301 55 L HA 0.458 4.800 4.340 0.005 0.000 0.278 55 L C -0.906 176.016 176.870 0.087 0.000 1.022 55 L CA 0.105 55.060 54.840 0.192 0.000 0.854 55 L CB 0.097 42.266 42.059 0.184 0.000 1.226 55 L HN 0.012 nan 8.230 nan 0.000 0.429 56 D N 1.875 122.300 120.400 0.042 0.000 2.838 56 D HA 0.195 4.838 4.640 0.005 0.000 0.334 56 D C -1.085 175.137 176.300 -0.131 0.000 1.315 56 D CA -0.412 53.543 54.000 -0.074 0.000 0.917 56 D CB 1.082 41.939 40.800 0.094 0.000 1.435 56 D HN 0.125 nan 8.370 nan 0.000 0.517 57 Y N 1.733 122.084 120.300 0.086 0.000 2.810 57 Y HA 0.038 4.590 4.550 0.003 0.000 0.332 57 Y C 1.428 177.309 175.900 -0.032 0.000 1.243 57 Y CA 0.723 58.835 58.100 0.020 0.000 1.537 57 Y CB 0.200 38.670 38.460 0.016 0.000 1.265 57 Y HN 0.302 nan 8.280 nan 0.000 0.572 58 E N -1.039 119.201 120.200 0.067 0.000 3.916 58 E HA -0.228 4.124 4.350 0.005 0.000 0.331 58 E C -0.145 176.484 176.600 0.048 0.000 0.729 58 E CA 0.819 57.186 56.400 -0.054 0.000 1.222 58 E CB -1.631 27.810 29.700 -0.432 0.000 1.633 58 E HN 0.546 nan 8.360 nan 0.000 0.437 59 S N 0.828 116.564 115.700 0.060 0.000 2.572 59 S HA 0.260 4.733 4.470 0.005 0.000 0.279 59 S C 0.439 175.074 174.600 0.059 0.000 1.341 59 S CA -0.089 58.163 58.200 0.087 0.000 1.043 59 S CB 1.152 64.421 63.200 0.114 0.000 0.887 59 S HN 0.169 nan 8.310 nan 0.000 0.516 60 S N 1.638 117.363 115.700 0.042 0.000 2.525 60 S HA 0.464 4.937 4.470 0.005 0.000 0.278 60 S C -0.488 174.061 174.600 -0.084 0.000 1.234 60 S CA -0.722 57.416 58.200 -0.104 0.000 1.058 60 S CB 0.930 63.997 63.200 -0.221 0.000 0.983 60 S HN 0.460 nan 8.310 nan 0.000 0.495 61 V N 4.170 124.002 119.914 -0.136 0.000 2.407 61 V HA 0.350 4.473 4.120 0.005 0.000 0.291 61 V C -1.418 174.675 176.094 -0.002 0.000 1.018 61 V CA -0.719 61.609 62.300 0.046 0.000 0.842 61 V CB 0.627 32.567 31.823 0.195 0.000 0.996 61 V HN 0.812 nan 8.190 nan 0.000 0.426 62 Y N 5.244 125.680 120.300 0.226 0.000 2.353 62 Y HA 0.635 5.188 4.550 0.005 0.000 0.340 62 Y C -0.400 175.698 175.900 0.329 0.000 0.972 62 Y CA -0.649 57.592 58.100 0.236 0.000 1.157 62 Y CB 1.399 39.931 38.460 0.120 0.000 1.157 62 Y HN 0.632 nan 8.280 nan 0.000 0.495 63 F N 3.687 123.856 119.950 0.365 0.000 2.562 63 F HA 0.504 5.035 4.527 0.006 0.000 0.319 63 F C 0.155 176.146 175.800 0.319 0.000 1.154 63 F CA -1.632 56.551 58.000 0.306 0.000 0.931 63 F CB 1.022 40.207 39.000 0.309 0.000 1.198 63 F HN 0.593 nan 8.300 nan 0.000 0.444 64 R N 4.258 124.466 120.500 -0.486 0.000 3.405 64 R HA -0.198 4.144 4.340 0.005 0.000 0.258 64 R C 1.005 177.247 176.300 -0.097 0.000 1.030 64 R CA 1.064 56.911 56.100 -0.420 0.000 0.691 64 R CB -1.759 28.096 30.300 -0.742 0.000 1.093 64 R HN 1.589 nan 8.270 nan 0.000 0.448 65 G N -1.563 107.249 108.800 0.018 0.000 2.176 65 G HA2 -0.297 3.665 3.960 0.005 0.000 0.253 65 G HA3 -0.297 3.665 3.960 0.005 0.000 0.253 65 G C -0.076 174.892 174.900 0.113 0.000 0.979 65 G CA 0.427 45.566 45.100 0.065 0.000 0.641 65 G HN 0.337 nan 8.290 nan 0.000 0.530 66 Q N -0.026 119.863 119.800 0.149 0.000 2.387 66 Q HA 0.589 4.931 4.340 0.005 0.000 0.273 66 Q C -0.557 175.364 176.000 -0.132 0.000 1.089 66 Q CA -0.653 55.163 55.803 0.022 0.000 0.824 66 Q CB 2.099 30.852 28.738 0.025 0.000 1.367 66 Q HN 0.537 nan 8.270 nan 0.000 0.443 67 E N 1.536 121.429 120.200 -0.511 0.000 2.166 67 E HA 0.517 4.870 4.350 0.005 0.000 0.275 67 E C -1.341 174.674 176.600 -0.976 0.000 0.941 67 E CA -0.297 55.715 56.400 -0.646 0.000 0.784 67 E CB 0.755 30.140 29.700 -0.525 0.000 1.115 67 E HN 0.293 nan 8.360 nan 0.000 0.399 68 F N 2.408 122.139 119.950 -0.364 0.000 2.551 68 F HA 0.435 4.965 4.527 0.005 0.000 0.316 68 F C -0.468 175.225 175.800 -0.179 0.000 1.089 68 F CA -0.925 56.937 58.000 -0.231 0.000 0.915 68 F CB 1.871 40.810 39.000 -0.101 0.000 1.186 68 F HN 0.120 nan 8.300 nan 0.000 0.456 69 V N 3.146 123.094 119.914 0.056 0.000 2.448 69 V HA 0.347 4.469 4.120 0.005 0.000 0.295 69 V C -0.426 175.699 176.094 0.051 0.000 1.025 69 V CA -1.047 61.269 62.300 0.027 0.000 0.859 69 V CB 1.785 33.615 31.823 0.012 0.000 0.988 69 V HN 0.521 nan 8.190 nan 0.000 0.431 70 V N 6.383 126.318 119.914 0.035 0.000 2.450 70 V HA 0.156 4.278 4.120 0.005 0.000 0.281 70 V C 1.068 177.200 176.094 0.063 0.000 1.019 70 V CA 0.234 62.538 62.300 0.007 0.000 1.062 70 V CB 0.537 32.332 31.823 -0.046 0.000 0.979 70 V HN 0.854 nan 8.190 nan 0.000 0.477 71 K N 2.936 123.377 120.400 0.069 0.000 2.399 71 K HA 0.268 4.591 4.320 0.005 0.000 0.196 71 K C 0.438 177.138 176.600 0.167 0.000 1.117 71 K CA 0.405 56.759 56.287 0.111 0.000 0.965 71 K CB 0.718 33.245 32.500 0.046 0.000 0.983 71 K HN 0.651 nan 8.250 nan 0.000 0.531 72 Q N 0.528 120.387 119.800 0.099 0.000 2.365 72 Q HA 0.572 4.915 4.340 0.005 0.000 0.269 72 Q C -1.510 174.502 176.000 0.020 0.000 1.061 72 Q CA -0.782 55.089 55.803 0.113 0.000 0.816 72 Q CB 2.386 31.138 28.738 0.023 0.000 1.325 72 Q HN -0.098 nan 8.270 nan 0.000 0.446 73 L N 1.335 122.598 121.223 0.066 0.000 2.588 73 L HA 0.403 4.746 4.340 0.005 0.000 0.263 73 L C -1.242 175.577 176.870 -0.086 0.000 0.935 73 L CA -0.089 54.644 54.840 -0.179 0.000 0.891 73 L CB 2.314 44.050 42.059 -0.539 0.000 1.318 73 L HN 0.732 nan 8.230 nan 0.000 0.409 74 S N 2.193 117.783 115.700 -0.185 0.000 2.617 74 S HA 0.789 5.262 4.470 0.005 0.000 0.283 74 S C -0.769 173.674 174.600 -0.261 0.000 1.189 74 S CA -0.427 57.722 58.200 -0.085 0.000 1.036 74 S CB 1.254 64.418 63.200 -0.060 0.000 1.014 74 S HN 0.692 nan 8.310 nan 0.000 0.522 75 H N 0.503 119.575 119.070 0.004 0.000 2.800 75 H HA 0.588 5.147 4.556 0.004 0.000 0.322 75 H C -1.087 174.247 175.328 0.009 0.000 0.979 75 H CA -0.526 55.525 56.048 0.005 0.000 1.277 75 H CB 1.108 30.881 29.762 0.020 0.000 1.484 75 H HN 0.619 nan 8.280 nan 0.000 0.512 76 D N 1.374 121.826 120.400 0.087 0.000 2.601 76 D HA 0.708 5.351 4.640 0.005 0.000 0.230 76 D C -0.483 175.847 176.300 0.050 0.000 1.106 76 D CA -0.651 53.385 54.000 0.060 0.000 0.873 76 D CB 2.939 43.759 40.800 0.033 0.000 1.515 76 D HN 0.577 nan 8.370 nan 0.000 0.468 82 L N 1.519 122.761 121.223 0.032 0.000 2.334 82 L HA 0.796 5.139 4.340 0.005 0.000 0.277 82 L C 0.336 177.223 176.870 0.029 0.000 1.075 82 L CA -0.172 54.691 54.840 0.038 0.000 0.804 82 L CB 1.648 43.738 42.059 0.052 0.000 1.174 82 L HN 0.844 nan 8.230 nan 0.000 0.438 83 S N 1.904 117.615 115.700 0.018 0.000 2.541 83 S HA 0.695 5.167 4.470 0.005 0.000 0.280 83 S C -1.154 173.418 174.600 -0.046 0.000 1.112 83 S CA -0.810 57.389 58.200 -0.000 0.000 0.925 83 S CB 0.938 64.141 63.200 0.005 0.000 1.067 83 S HN 0.519 nan 8.310 nan 0.000 0.479 84 K N 2.568 122.918 120.400 -0.083 0.000 2.443 84 K HA 0.443 4.766 4.320 0.005 0.000 0.252 84 K C -1.905 174.578 176.600 -0.195 0.000 0.933 84 K CA -0.943 55.228 56.287 -0.193 0.000 0.792 84 K CB 1.634 33.972 32.500 -0.270 0.000 1.185 84 K HN 0.455 nan 8.250 nan 0.000 0.425 85 D N 2.569 122.834 120.400 -0.224 0.000 2.349 85 D HA 0.338 4.981 4.640 0.005 0.000 0.232 85 D C -0.586 175.511 176.300 -0.339 0.000 1.071 85 D CA -0.413 53.444 54.000 -0.238 0.000 0.832 85 D CB 1.083 41.796 40.800 -0.145 0.000 1.086 85 D HN 0.210 nan 8.370 nan 0.000 0.504 86 I N 2.159 122.405 120.570 -0.540 0.000 2.392 86 I HA 0.334 4.507 4.170 0.005 0.000 0.295 86 I C 0.374 176.214 176.117 -0.461 0.000 0.985 86 I CA -0.517 60.422 61.300 -0.601 0.000 1.221 86 I CB 0.992 38.344 38.000 -1.081 0.000 1.366 86 I HN 0.019 nan 8.210 nan 0.000 0.467 87 R N 5.169 125.502 120.500 -0.279 0.000 2.439 87 R HA 0.823 5.165 4.340 0.005 0.000 0.310 87 R C -1.121 175.111 176.300 -0.115 0.000 0.955 87 R CA -0.862 55.126 56.100 -0.186 0.000 0.853 87 R CB 1.817 32.049 30.300 -0.114 0.000 1.171 87 R HN 0.659 nan 8.270 nan 0.000 0.449 88 A N 4.991 127.763 122.820 -0.080 0.000 2.483 88 A HA 0.475 4.798 4.320 0.005 0.000 0.308 88 A C -2.549 175.124 177.584 0.148 0.000 1.291 88 A CA -1.840 50.215 52.037 0.030 0.000 0.774 88 A CB 0.907 19.946 19.000 0.065 0.000 1.134 88 A HN 0.350 nan 8.150 nan 0.000 0.471 89 P HA -0.003 nan 4.420 nan 0.000 0.268 89 P C 0.097 177.593 177.300 0.327 0.000 1.205 89 P CA 0.201 63.444 63.100 0.239 0.000 0.771 89 P CB 0.273 32.053 31.700 0.133 0.000 0.858 90 H N 2.794 122.023 119.070 0.264 0.000 3.016 90 H HA -0.072 4.487 4.556 0.004 0.000 0.345 90 H C 1.303 176.615 175.328 -0.027 0.000 1.066 90 H CA 0.231 56.126 56.048 -0.255 0.000 1.390 90 H CB 0.604 30.031 29.762 -0.558 0.000 1.344 90 H HN 0.333 nan 8.280 nan 0.000 0.605 91 I N 5.592 125.712 120.570 -0.749 0.000 2.399 91 I HA -0.313 3.859 4.170 0.005 0.000 0.254 91 I C 2.032 178.220 176.117 0.118 0.000 1.146 91 I CA 1.193 62.314 61.300 -0.299 0.000 1.412 91 I CB -0.790 36.942 38.000 -0.447 0.000 1.076 91 I HN 0.669 nan 8.210 nan 0.000 0.432 92 Y N 0.575 120.997 120.300 0.203 0.000 2.139 92 Y HA -0.367 4.185 4.550 0.004 0.000 0.282 92 Y C 1.994 177.951 175.900 0.095 0.000 1.179 92 Y CA 2.064 60.336 58.100 0.287 0.000 1.161 92 Y CB -0.974 37.571 38.460 0.142 0.000 0.970 92 Y HN 0.318 nan 8.280 nan 0.000 0.511 93 Y N 0.262 120.632 120.300 0.117 0.000 2.497 93 Y HA -0.136 4.417 4.550 0.006 0.000 0.292 93 Y C 2.706 178.578 175.900 -0.047 0.000 1.137 93 Y CA 1.479 59.538 58.100 -0.068 0.000 1.285 93 Y CB -1.042 37.465 38.460 0.078 0.000 0.991 93 Y HN 0.333 nan 8.280 nan 0.000 0.556 94 T N -3.612 111.037 114.554 0.158 0.000 3.051 94 T HA -0.184 4.168 4.350 0.005 0.000 0.269 94 T C 1.946 176.719 174.700 0.121 0.000 1.127 94 T CA 0.854 63.043 62.100 0.149 0.000 1.107 94 T CB -1.444 67.532 68.868 0.180 0.000 0.898 94 T HN 0.622 nan 8.240 nan 0.000 0.517 95 C N 0.920 120.209 119.300 -0.017 0.000 2.422 95 C HA -0.008 4.455 4.460 0.005 0.000 0.286 95 C C 2.541 177.433 174.990 -0.163 0.000 1.412 95 C CA 0.268 59.154 59.018 -0.220 0.000 1.786 95 C CB -1.640 25.678 27.740 -0.704 0.000 1.835 95 C HN 0.563 nan 8.230 nan 0.000 0.533 96 Q N 0.861 120.585 119.800 -0.127 0.000 2.297 96 Q HA -0.160 4.182 4.340 0.005 0.000 0.208 96 Q C 1.362 177.271 176.000 -0.152 0.000 0.981 96 Q CA 1.685 57.420 55.803 -0.114 0.000 0.876 96 Q CB -0.249 28.463 28.738 -0.043 0.000 0.921 96 Q HN 0.694 nan 8.270 nan 0.000 0.446 97 D N -0.003 120.321 120.400 -0.127 0.000 2.371 97 D HA -0.004 4.638 4.640 0.005 0.000 0.221 97 D C 0.517 176.666 176.300 -0.252 0.000 0.986 97 D CA 0.517 54.439 54.000 -0.130 0.000 0.899 97 D CB -0.059 40.716 40.800 -0.042 0.000 0.902 97 D HN 0.187 nan 8.370 nan 0.000 0.530 98 G N 0.038 108.533 108.800 -0.509 0.000 2.371 98 G HA2 0.547 4.510 3.960 0.005 0.000 0.326 98 G HA3 0.547 4.510 3.960 0.005 0.000 0.326 98 G C -0.173 174.061 174.900 -1.110 0.000 1.127 98 G CA -0.570 43.899 45.100 -1.051 0.000 0.885 98 G HN -0.147 nan 8.290 nan 0.000 0.477 99 R N 0.760 120.844 120.500 -0.693 0.000 2.621 99 R HA 0.346 4.689 4.340 0.005 0.000 0.292 99 R C -1.285 174.988 176.300 -0.045 0.000 0.969 99 R CA -0.970 54.950 56.100 -0.301 0.000 0.887 99 R CB 2.415 32.612 30.300 -0.172 0.000 1.180 99 R HN 0.535 nan 8.270 nan 0.000 0.450 100 Q N 1.827 121.651 119.800 0.041 0.000 2.462 100 Q HA 0.196 4.538 4.340 0.005 0.000 0.247 100 Q C -0.568 175.385 176.000 -0.079 0.000 1.044 100 Q CA -0.030 55.754 55.803 -0.031 0.000 0.803 100 Q CB 0.953 29.581 28.738 -0.182 0.000 1.190 100 Q HN 0.394 nan 8.270 nan 0.000 0.507 101 D N 1.466 121.834 120.400 -0.052 0.000 2.277 101 D HA -0.013 4.629 4.640 0.005 0.000 0.208 101 D C -0.524 175.769 176.300 -0.012 0.000 0.962 101 D CA 0.620 54.597 54.000 -0.038 0.000 0.865 101 D CB 0.386 41.169 40.800 -0.028 0.000 0.939 101 D HN 0.530 nan 8.370 nan 0.000 0.510 102 D N 0.176 120.582 120.400 0.010 0.000 2.341 102 D HA 0.436 5.079 4.640 0.005 0.000 0.245 102 D C 0.002 176.417 176.300 0.192 0.000 1.106 102 D CA 0.099 54.153 54.000 0.090 0.000 0.905 102 D CB 1.382 42.260 40.800 0.129 0.000 1.202 102 D HN -0.032 nan 8.370 nan 0.000 0.426 103 A N 1.590 124.476 122.820 0.110 0.000 2.413 103 A HA 0.778 5.101 4.320 0.005 0.000 0.307 103 A C -0.412 177.139 177.584 -0.055 0.000 1.087 103 A CA -0.776 51.281 52.037 0.032 0.000 0.750 103 A CB 0.997 20.002 19.000 0.008 0.000 1.296 103 A HN 0.573 nan 8.150 nan 0.000 0.423 104 I N -1.677 118.823 120.570 -0.117 0.000 2.730 104 I HA 0.838 5.010 4.170 0.005 0.000 0.298 104 I C -0.802 175.452 176.117 0.229 0.000 1.089 104 I CA -0.515 60.764 61.300 -0.036 0.000 1.041 104 I CB 2.571 40.367 38.000 -0.340 0.000 1.235 104 I HN 0.368 nan 8.210 nan 0.000 0.423 105 T N 3.195 117.922 114.554 0.289 0.000 2.879 105 T HA 0.844 5.196 4.350 0.005 0.000 0.290 105 T C -0.142 174.557 174.700 -0.003 0.000 0.993 105 T CA -0.407 61.797 62.100 0.173 0.000 0.975 105 T CB 1.571 70.477 68.868 0.064 0.000 0.981 105 T HN 1.310 nan 8.240 nan 0.000 0.439 106 G N 1.178 109.733 108.800 -0.409 0.000 2.359 106 G HA2 0.333 4.296 3.960 0.005 0.000 0.293 106 G HA3 0.333 4.296 3.960 0.005 0.000 0.293 106 G C -1.266 172.917 174.900 -1.195 0.000 1.300 106 G CA -0.925 43.642 45.100 -0.887 0.000 0.888 106 G HN 0.559 nan 8.290 nan 0.000 0.541 107 S N 0.449 115.594 115.700 -0.924 0.000 2.400 107 S HA 0.689 5.161 4.470 0.005 0.000 0.295 107 S C -0.933 173.330 174.600 -0.561 0.000 1.113 107 S CA -0.073 57.769 58.200 -0.596 0.000 1.064 107 S CB -0.256 62.746 63.200 -0.330 0.000 0.990 107 S HN 0.407 nan 8.310 nan 0.000 0.502 108 F N 1.085 120.999 119.950 -0.060 0.000 2.577 108 F HA 0.478 5.007 4.527 0.004 0.000 0.318 108 F C 1.018 176.816 175.800 -0.003 0.000 1.065 108 F CA -1.327 56.642 58.000 -0.051 0.000 0.929 108 F CB 1.042 39.988 39.000 -0.091 0.000 1.237 108 F HN 0.375 nan 8.300 nan 0.000 0.468 109 T N -0.603 114.041 114.554 0.149 0.000 2.849 109 T HA 0.257 4.609 4.350 0.005 0.000 0.284 109 T C 1.035 175.526 174.700 -0.349 0.000 1.004 109 T CA -0.631 61.453 62.100 -0.027 0.000 1.021 109 T CB 0.910 69.752 68.868 -0.043 0.000 1.013 109 T HN 0.582 nan 8.240 nan 0.000 0.527 110 L N 0.973 121.716 121.223 -0.800 0.000 2.043 110 L HA -0.072 4.270 4.340 0.005 0.000 0.212 110 L C 2.894 179.326 176.870 -0.731 0.000 1.075 110 L CA 2.504 56.662 54.840 -1.135 0.000 0.752 110 L CB -1.263 40.177 42.059 -1.032 0.000 0.891 110 L HN 0.959 nan 8.230 nan 0.000 0.432 111 E N -0.783 119.149 120.200 -0.446 0.000 2.058 111 E HA -0.307 4.046 4.350 0.005 0.000 0.194 111 E C 2.146 178.586 176.600 -0.266 0.000 0.997 111 E CA 1.803 58.027 56.400 -0.293 0.000 0.801 111 E CB -0.481 29.241 29.700 0.036 0.000 0.746 111 E HN 0.809 nan 8.360 nan 0.000 0.450 112 Q N -0.886 118.792 119.800 -0.204 0.000 2.135 112 Q HA -0.133 4.210 4.340 0.005 0.000 0.204 112 Q C 2.639 178.446 176.000 -0.322 0.000 0.981 112 Q CA 1.855 57.531 55.803 -0.211 0.000 0.856 112 Q CB -0.460 28.164 28.738 -0.190 0.000 0.902 112 Q HN 0.568 nan 8.270 nan 0.000 0.425 113 C N 0.289 119.333 119.300 -0.427 0.000 2.446 113 C HA -0.103 4.360 4.460 0.005 0.000 0.277 113 C C 2.542 177.320 174.990 -0.353 0.000 1.275 113 C CA 0.478 59.211 59.018 -0.476 0.000 1.727 113 C CB -0.942 26.315 27.740 -0.805 0.000 2.010 113 C HN 0.478 nan 8.230 nan 0.000 0.486 114 L N 0.391 121.241 121.223 -0.621 0.000 2.093 114 L HA -0.143 4.200 4.340 0.005 0.000 0.208 114 L C 2.699 179.343 176.870 -0.377 0.000 1.085 114 L CA 1.612 55.985 54.840 -0.780 0.000 0.755 114 L CB -1.084 39.944 42.059 -1.719 0.000 0.904 114 L HN 0.369 nan 8.230 nan 0.000 0.435 115 T N -2.034 112.412 114.554 -0.180 0.000 2.720 115 T HA -0.289 4.064 4.350 0.005 0.000 0.268 115 T C 1.824 176.562 174.700 0.063 0.000 1.037 115 T CA 1.820 64.012 62.100 0.154 0.000 1.144 115 T CB -0.378 68.596 68.868 0.177 0.000 0.864 115 T HN 0.402 nan 8.240 nan 0.000 0.444 116 H N 1.009 120.016 119.070 -0.105 0.000 2.352 116 H HA 0.024 4.583 4.556 0.004 0.000 0.299 116 H C 2.003 177.242 175.328 -0.148 0.000 1.097 116 H CA 1.410 57.403 56.048 -0.091 0.000 1.311 116 H CB -0.571 29.163 29.762 -0.048 0.000 1.377 116 H HN 0.353 nan 8.280 nan 0.000 0.504 117 I N -0.676 119.679 120.570 -0.359 0.000 2.163 117 I HA -0.226 3.946 4.170 0.005 0.000 0.243 117 I C 0.470 176.010 176.117 -0.961 0.000 1.085 117 I CA 0.775 61.598 61.300 -0.795 0.000 1.347 117 I CB -0.184 37.111 38.000 -1.174 0.000 1.044 117 I HN 0.047 nan 8.210 nan 0.000 0.408 121 D N 1.528 122.039 120.400 0.185 0.000 2.365 121 D HA 0.322 4.964 4.640 0.005 0.000 0.235 121 D C 0.092 176.618 176.300 0.376 0.000 1.368 121 D CA -0.338 53.804 54.000 0.237 0.000 1.001 121 D CB 0.699 41.628 40.800 0.215 0.000 1.364 121 D HN 0.161 nan 8.370 nan 0.000 0.577 122 N N 2.700 121.597 118.700 0.327 0.000 2.494 122 N HA -0.068 4.675 4.740 0.005 0.000 0.182 122 N C 0.352 176.164 175.510 0.504 0.000 1.076 122 N CA 0.112 53.415 53.050 0.422 0.000 0.908 122 N CB -0.188 38.427 38.487 0.214 0.000 0.967 122 N HN 0.413 nan 8.380 nan 0.000 0.449 123 R N -0.941 119.799 120.500 0.399 0.000 3.627 123 R HA -0.190 4.152 4.340 0.005 0.000 0.281 123 R C 0.904 177.356 176.300 0.252 0.000 1.140 123 R CA 0.420 56.743 56.100 0.372 0.000 0.761 123 R CB -2.308 28.297 30.300 0.509 0.000 1.181 123 R HN 0.601 nan 8.270 nan 0.000 0.472 124 G N -1.303 107.566 108.800 0.115 0.000 2.179 124 G HA2 -0.354 3.609 3.960 0.005 0.000 0.260 124 G HA3 -0.354 3.609 3.960 0.005 0.000 0.260 124 G C 0.161 174.934 174.900 -0.212 0.000 0.977 124 G CA 0.325 45.382 45.100 -0.072 0.000 0.641 124 G HN 0.319 nan 8.290 nan 0.000 0.533 125 F N 2.136 122.067 119.950 -0.031 0.000 2.399 125 F HA 0.573 5.103 4.527 0.004 0.000 0.342 125 F C 1.131 176.783 175.800 -0.247 0.000 1.106 125 F CA 0.423 58.332 58.000 -0.151 0.000 1.196 125 F CB 1.591 40.421 39.000 -0.284 0.000 1.163 125 F HN 0.302 nan 8.300 nan 0.000 0.547 126 S N 2.989 118.704 115.700 0.025 0.000 2.667 126 S HA 0.767 5.240 4.470 0.005 0.000 0.292 126 S C -1.454 173.190 174.600 0.073 0.000 1.126 126 S CA -0.901 57.290 58.200 -0.015 0.000 0.881 126 S CB 2.465 65.707 63.200 0.071 0.000 1.132 126 S HN 0.793 nan 8.310 nan 0.000 0.492 127 W N 0.228 121.492 121.300 -0.059 0.000 3.075 127 W HA 0.787 5.449 4.660 0.004 0.000 0.334 127 W C -1.568 174.962 176.519 0.018 0.000 1.243 127 W CA -0.753 56.555 57.345 -0.061 0.000 1.170 127 W CB 0.766 30.302 29.460 0.127 0.000 1.452 127 W HN 1.051 nan 8.180 nan 0.000 0.572 128 E N 0.701 121.114 120.200 0.355 0.000 2.392 128 E HA 0.717 5.070 4.350 0.005 0.000 0.279 128 E C -1.986 174.874 176.600 0.434 0.000 0.964 128 E CA -1.028 55.560 56.400 0.313 0.000 0.777 128 E CB 2.851 32.666 29.700 0.191 0.000 1.249 128 E HN 0.433 nan 8.360 nan 0.000 0.449 129 I N 2.502 123.278 120.570 0.344 0.000 2.389 129 I HA 0.357 4.530 4.170 0.005 0.000 0.288 129 I C -0.567 175.652 176.117 0.169 0.000 0.999 129 I CA -0.862 60.593 61.300 0.259 0.000 1.129 129 I CB 1.436 39.545 38.000 0.182 0.000 1.288 129 I HN 0.469 nan 8.210 nan 0.000 0.444 130 I N 5.846 126.505 120.570 0.148 0.000 2.330 130 I HA 0.247 4.420 4.170 0.005 0.000 0.286 130 I C -0.574 175.599 176.117 0.095 0.000 1.025 130 I CA 0.167 61.531 61.300 0.107 0.000 1.197 130 I CB 0.857 38.916 38.000 0.097 0.000 1.358 130 I HN 0.524 nan 8.210 nan 0.000 0.467 131 D N 8.382 128.829 120.400 0.078 0.000 3.118 131 D HA 0.192 4.835 4.640 0.005 0.000 0.286 131 D C -1.673 174.659 176.300 0.054 0.000 1.255 131 D CA -1.327 52.714 54.000 0.068 0.000 0.748 131 D CB 1.091 41.929 40.800 0.064 0.000 1.332 131 D HN 0.153 nan 8.370 nan 0.000 0.575 132 P HA -0.088 nan 4.420 nan 0.000 0.222 132 P C 1.012 178.333 177.300 0.035 0.000 1.147 132 P CA 0.685 63.809 63.100 0.040 0.000 0.790 132 P CB 0.158 31.880 31.700 0.037 0.000 0.780 133 S N -1.413 114.309 115.700 0.037 0.000 2.575 133 S HA 0.048 4.520 4.470 0.005 0.000 0.215 133 S C 0.702 175.321 174.600 0.031 0.000 0.966 133 S CA -0.365 57.854 58.200 0.032 0.000 0.911 133 S CB -1.131 62.089 63.200 0.033 0.000 0.780 133 S HN 0.058 nan 8.310 nan 0.000 0.514 134 N N 0.820 119.541 118.700 0.035 0.000 2.738 134 N HA -0.146 4.597 4.740 0.005 0.000 0.249 134 N C 0.406 175.936 175.510 0.034 0.000 1.047 134 N CA 0.903 53.973 53.050 0.033 0.000 0.707 134 N CB -1.880 36.622 38.487 0.025 0.000 0.937 134 N HN 0.529 nan 8.380 nan 0.000 0.545 135 I N -0.104 120.492 120.570 0.042 0.000 2.315 135 I HA -0.133 4.039 4.170 0.005 0.000 0.248 135 I C 1.395 177.543 176.117 0.052 0.000 1.117 135 I CA 1.012 62.339 61.300 0.045 0.000 1.404 135 I CB 0.043 38.075 38.000 0.055 0.000 1.071 135 I HN 0.192 nan 8.210 nan 0.000 0.419 136 L N 1.367 122.626 121.223 0.060 0.000 2.436 136 L HA 0.194 4.537 4.340 0.005 0.000 0.265 136 L C 0.286 177.199 176.870 0.072 0.000 1.168 136 L CA 0.071 54.961 54.840 0.084 0.000 0.815 136 L CB 0.595 42.701 42.059 0.078 0.000 1.109 136 L HN 0.268 nan 8.230 nan 0.000 0.462 140 Q N 3.848 123.390 119.800 -0.429 0.000 2.348 140 Q HA 0.315 4.657 4.340 0.005 0.000 0.251 140 Q C -0.498 175.382 176.000 -0.199 0.000 1.113 140 Q CA -0.281 55.325 55.803 -0.329 0.000 0.902 140 Q CB 0.737 29.280 28.738 -0.325 0.000 1.333 140 Q HN 0.479 nan 8.270 nan 0.000 0.457 141 Q N 2.111 121.828 119.800 -0.138 0.000 2.259 141 Q HA 0.216 4.559 4.340 0.005 0.000 0.249 141 Q C -0.539 175.482 176.000 0.035 0.000 0.914 141 Q CA 0.137 55.957 55.803 0.029 0.000 0.904 141 Q CB 1.262 30.131 28.738 0.218 0.000 1.213 141 Q HN 0.523 nan 8.270 nan 0.000 0.428 142 E N 2.392 122.639 120.200 0.078 0.000 2.182 142 E HA 0.198 4.551 4.350 0.005 0.000 0.258 142 E C -0.696 175.962 176.600 0.098 0.000 0.879 142 E CA -0.549 55.889 56.400 0.064 0.000 0.754 142 E CB 0.830 30.549 29.700 0.030 0.000 1.162 142 E HN 0.459 nan 8.360 nan 0.000 0.419 143 N N 2.110 120.868 118.700 0.098 0.000 2.738 143 N HA -0.236 4.507 4.740 0.005 0.000 0.249 143 N C -0.770 174.797 175.510 0.095 0.000 1.047 143 N CA 0.641 53.736 53.050 0.075 0.000 0.707 143 N CB -1.312 37.199 38.487 0.040 0.000 0.937 143 N HN 0.471 nan 8.380 nan 0.000 0.545 144 F N 1.124 121.092 119.950 0.030 0.000 2.533 144 F HA 0.426 4.955 4.527 0.004 0.000 0.378 144 F C 1.242 177.065 175.800 0.038 0.000 1.070 144 F CA 1.307 59.326 58.000 0.031 0.000 1.172 144 F CB -0.026 39.000 39.000 0.044 0.000 1.085 144 F HN 0.423 nan 8.300 nan 0.000 0.552 145 G N 4.462 112.815 108.800 -0.744 0.000 2.270 145 G HA2 0.033 3.996 3.960 0.005 0.000 0.268 145 G HA3 0.033 3.996 3.960 0.005 0.000 0.268 145 G C -0.304 174.445 174.900 -0.252 0.000 1.312 145 G CA -0.490 44.318 45.100 -0.487 0.000 1.050 145 G HN 1.154 nan 8.290 nan 0.000 0.474 146 N N 0.236 118.853 118.700 -0.138 0.000 2.727 146 N HA -0.159 4.584 4.740 0.005 0.000 0.251 146 N C -0.214 175.233 175.510 -0.105 0.000 1.040 146 N CA 1.676 54.670 53.050 -0.092 0.000 0.712 146 N CB -1.149 37.303 38.487 -0.059 0.000 0.912 146 N HN 1.016 nan 8.380 nan 0.000 0.545 147 N N -0.530 118.096 118.700 -0.123 0.000 3.116 147 N HA 0.199 4.942 4.740 0.005 0.000 0.244 147 N C -1.072 174.382 175.510 -0.092 0.000 1.485 147 N CA -0.296 52.693 53.050 -0.102 0.000 0.884 147 N CB 0.504 38.930 38.487 -0.102 0.000 1.415 147 N HN 0.444 nan 8.380 nan 0.000 0.524 148 N N -0.201 118.447 118.700 -0.086 0.000 2.424 148 N HA 0.111 4.854 4.740 0.005 0.000 0.257 148 N C 0.799 176.300 175.510 -0.015 0.000 1.250 148 N CA 0.013 52.996 53.050 -0.112 0.000 0.946 148 N CB 0.460 38.872 38.487 -0.125 0.000 1.175 148 N HN 0.372 nan 8.380 nan 0.000 0.477 149 Y N -0.395 119.789 120.300 -0.194 0.000 2.224 149 Y HA -0.066 4.487 4.550 0.004 0.000 0.289 149 Y C 1.900 177.686 175.900 -0.191 0.000 1.146 149 Y CA 0.413 58.355 58.100 -0.263 0.000 1.182 149 Y CB -0.838 37.429 38.460 -0.320 0.000 0.983 149 Y HN 0.561 nan 8.280 nan 0.000 0.524 150 L N -0.301 120.917 121.223 -0.008 0.000 2.027 150 L HA -0.147 4.196 4.340 0.005 0.000 0.206 150 L C 2.184 179.080 176.870 0.044 0.000 1.074 150 L CA 2.144 56.965 54.840 -0.031 0.000 0.745 150 L CB -1.171 40.849 42.059 -0.065 0.000 0.898 150 L HN 0.114 nan 8.230 nan 0.000 0.433 151 T N -0.042 114.528 114.554 0.027 0.000 2.759 151 T HA -0.175 4.178 4.350 0.005 0.000 0.269 151 T C 1.973 176.711 174.700 0.063 0.000 1.042 151 T CA 1.803 63.927 62.100 0.040 0.000 1.140 151 T CB -0.308 68.565 68.868 0.008 0.000 0.864 151 T HN 0.279 nan 8.240 nan 0.000 0.455 152 L N 0.153 121.397 121.223 0.035 0.000 2.027 152 L HA -0.029 4.314 4.340 0.005 0.000 0.206 152 L C 2.491 179.480 176.870 0.197 0.000 1.074 152 L CA 1.234 56.120 54.840 0.076 0.000 0.745 152 L CB -0.568 41.438 42.059 -0.088 0.000 0.898 152 L HN 0.261 nan 8.230 nan 0.000 0.433 153 I N 0.007 120.661 120.570 0.140 0.000 2.163 153 I HA -0.331 3.841 4.170 0.005 0.000 0.243 153 I C 2.139 178.391 176.117 0.226 0.000 1.085 153 I CA 1.347 62.772 61.300 0.208 0.000 1.347 153 I CB -0.427 37.742 38.000 0.281 0.000 1.044 153 I HN 0.295 nan 8.210 nan 0.000 0.408 154 D N 0.252 120.765 120.400 0.189 0.000 2.149 154 D HA -0.246 4.396 4.640 0.005 0.000 0.198 154 D C 2.045 178.439 176.300 0.158 0.000 0.990 154 D CA 1.112 55.213 54.000 0.168 0.000 0.839 154 D CB -0.297 40.586 40.800 0.139 0.000 0.948 154 D HN 0.430 nan 8.370 nan 0.000 0.460 155 Q N 0.165 120.068 119.800 0.172 0.000 2.050 155 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 155 Q C 2.384 178.493 176.000 0.181 0.000 0.980 155 Q CA 0.874 56.785 55.803 0.180 0.000 0.840 155 Q CB -0.112 28.778 28.738 0.253 0.000 0.898 155 Q HN 0.289 nan 8.270 nan 0.000 0.424 156 L N 0.537 121.883 121.223 0.205 0.000 2.079 156 L HA -0.240 4.103 4.340 0.005 0.000 0.210 156 L C 2.491 179.501 176.870 0.234 0.000 1.081 156 L CA 0.899 55.861 54.840 0.202 0.000 0.752 156 L CB -0.565 41.513 42.059 0.031 0.000 0.896 156 L HN 0.329 nan 8.230 nan 0.000 0.433 157 L N -0.438 120.908 121.223 0.204 0.000 2.012 157 L HA -0.258 4.085 4.340 0.005 0.000 0.210 157 L C 2.283 179.239 176.870 0.142 0.000 1.073 157 L CA 1.333 56.284 54.840 0.184 0.000 0.748 157 L CB -0.731 41.421 42.059 0.155 0.000 0.891 157 L HN 0.324 nan 8.230 nan 0.000 0.431 158 D N -0.231 120.240 120.400 0.117 0.000 2.103 158 D HA -0.146 4.496 4.640 0.005 0.000 0.199 158 D C 1.839 178.167 176.300 0.048 0.000 0.978 158 D CA 1.067 55.115 54.000 0.079 0.000 0.829 158 D CB -0.213 40.630 40.800 0.071 0.000 0.981 158 D HN 0.254 nan 8.370 nan 0.000 0.464 159 D N -0.238 120.177 120.400 0.024 0.000 2.084 159 D HA -0.142 4.501 4.640 0.005 0.000 0.194 159 D C 1.802 177.942 176.300 -0.267 0.000 0.990 159 D CA 1.025 54.940 54.000 -0.141 0.000 0.826 159 D CB -0.384 40.250 40.800 -0.277 0.000 0.971 159 D HN 0.337 nan 8.370 nan 0.000 0.453 160 Y N -0.471 119.835 120.300 0.010 0.000 2.523 160 Y HA 0.286 4.838 4.550 0.004 0.000 0.279 160 Y C 1.510 177.426 175.900 0.028 0.000 1.139 160 Y CA 0.398 58.498 58.100 0.000 0.000 1.296 160 Y CB 0.368 38.800 38.460 -0.047 0.000 1.045 160 Y HN 0.012 nan 8.280 nan 0.000 0.538 161 G N 1.258 110.143 108.800 0.141 0.000 2.326 161 G HA2 -0.129 3.834 3.960 0.005 0.000 0.286 161 G HA3 -0.129 3.834 3.960 0.005 0.000 0.286 161 G C -0.279 174.696 174.900 0.127 0.000 1.096 161 G CA 0.214 45.381 45.100 0.112 0.000 1.003 161 G HN 0.484 nan 8.290 nan 0.000 0.503 162 V N -3.009 116.989 119.914 0.140 0.000 3.126 162 V HA 0.953 5.076 4.120 0.005 0.000 0.314 162 V C 0.508 176.641 176.094 0.065 0.000 1.138 162 V CA -0.588 61.789 62.300 0.128 0.000 1.034 162 V CB 2.100 34.039 31.823 0.195 0.000 1.075 162 V HN 1.660 nan 8.190 nan 0.000 0.442 163 V N 0.036 119.927 119.914 -0.038 0.000 2.960 163 V HA 0.925 5.047 4.120 0.005 0.000 0.315 163 V C -0.441 175.482 176.094 -0.284 0.000 1.087 163 V CA -0.694 61.467 62.300 -0.231 0.000 0.982 163 V CB 1.671 33.105 31.823 -0.648 0.000 1.039 163 V HN 1.455 nan 8.190 nan 0.000 0.437 164 V N 4.500 124.170 119.914 -0.407 0.000 2.495 164 V HA 0.654 4.776 4.120 0.005 0.000 0.298 164 V C -0.569 175.194 176.094 -0.552 0.000 1.031 164 V CA -0.581 61.295 62.300 -0.707 0.000 0.871 164 V CB 1.509 32.809 31.823 -0.872 0.000 0.988 164 V HN 0.852 nan 8.190 nan 0.000 0.432 165 I N 8.538 128.808 120.570 -0.500 0.000 2.464 165 I HA 0.407 4.580 4.170 0.005 0.000 0.277 165 I C -2.519 173.422 176.117 -0.293 0.000 1.040 165 I CA -1.809 59.278 61.300 -0.355 0.000 1.153 165 I CB 1.774 39.637 38.000 -0.228 0.000 1.274 165 I HN 0.473 nan 8.210 nan 0.000 0.469 166 P HA 0.131 nan 4.420 nan 0.000 0.281 166 P C -0.858 176.494 177.300 0.086 0.000 1.252 166 P CA -0.144 62.891 63.100 -0.108 0.000 0.778 166 P CB 0.761 32.375 31.700 -0.143 0.000 0.895 167 D N 4.152 124.634 120.400 0.137 0.000 2.472 167 D HA 0.139 4.782 4.640 0.005 0.000 0.234 167 D C 0.451 176.869 176.300 0.196 0.000 1.088 167 D CA -0.071 54.041 54.000 0.188 0.000 0.882 167 D CB -0.348 40.548 40.800 0.160 0.000 1.037 167 D HN 0.230 nan 8.370 nan 0.000 0.520 168 N N 2.612 121.449 118.700 0.228 0.000 1.194 168 N HA -0.319 4.423 4.740 0.005 0.000 0.131 168 N C 0.513 176.096 175.510 0.122 0.000 0.688 168 N CA 1.163 54.267 53.050 0.090 0.000 0.927 168 N CB -0.497 37.981 38.487 -0.014 0.000 1.224 168 N HN 0.547 nan 8.380 nan 0.000 0.529 169 R N 0.965 121.439 120.500 -0.043 0.000 2.391 169 R HA 0.100 4.442 4.340 0.005 0.000 0.249 169 R C 0.018 176.363 176.300 0.074 0.000 0.957 169 R CA -0.041 55.951 56.100 -0.180 0.000 1.093 169 R CB -0.287 29.549 30.300 -0.773 0.000 1.156 169 R HN 0.403 nan 8.270 nan 0.000 0.526 170 H N 0.693 119.794 119.070 0.052 0.000 2.556 170 H HA 0.278 4.837 4.556 0.005 0.000 0.310 170 H C -0.810 174.586 175.328 0.115 0.000 1.057 170 H CA -0.411 55.681 56.048 0.074 0.000 1.264 170 H CB 0.460 30.233 29.762 0.018 0.000 1.404 170 H HN -0.035 nan 8.280 nan 0.000 0.462 171 L N 6.285 127.342 121.223 -0.275 0.000 2.265 171 L HA 0.361 4.704 4.340 0.005 0.000 0.289 171 L C -0.610 176.087 176.870 -0.288 0.000 1.033 171 L CA -1.087 53.628 54.840 -0.209 0.000 0.814 171 L CB 1.417 43.510 42.059 0.057 0.000 1.203 171 L HN 0.382 nan 8.230 nan 0.000 0.423 172 V N 4.031 123.756 119.914 -0.316 0.000 2.364 172 V HA 0.377 4.500 4.120 0.005 0.000 0.272 172 V C 0.021 175.959 176.094 -0.261 0.000 1.036 172 V CA -0.152 62.060 62.300 -0.147 0.000 0.880 172 V CB 0.924 32.713 31.823 -0.057 0.000 0.991 172 V HN 0.396 nan 8.190 nan 0.000 0.460 176 R N 0.379 120.966 120.500 0.146 0.000 2.139 176 R HA -0.175 4.167 4.340 0.005 0.000 0.243 176 R C 0.945 177.387 176.300 0.236 0.000 1.145 176 R CA 1.635 57.858 56.100 0.205 0.000 0.976 176 R CB 0.014 30.419 30.300 0.175 0.000 0.866 176 R HN 0.604 nan 8.270 nan 0.000 0.449 177 E N 0.553 120.852 120.200 0.165 0.000 2.160 177 E HA -0.167 4.186 4.350 0.005 0.000 0.195 177 E C 1.601 178.291 176.600 0.149 0.000 0.991 177 E CA 1.218 57.700 56.400 0.137 0.000 0.810 177 E CB -0.082 29.670 29.700 0.087 0.000 0.742 177 E HN 0.560 nan 8.360 nan 0.000 0.466 178 I N -2.699 117.970 120.570 0.164 0.000 3.889 178 I HA 0.231 4.404 4.170 0.005 0.000 0.332 178 I C -0.360 175.882 176.117 0.208 0.000 1.493 178 I CA -0.693 60.698 61.300 0.151 0.000 1.158 178 I CB 0.253 38.319 38.000 0.110 0.000 1.117 178 I HN -0.146 nan 8.210 nan 0.000 0.411 179 Y N 2.809 123.169 120.300 0.100 0.000 2.417 179 Y HA 0.671 5.224 4.550 0.004 0.000 0.336 179 Y C 0.391 176.353 175.900 0.103 0.000 0.961 179 Y CA -0.538 57.607 58.100 0.074 0.000 1.215 179 Y CB 0.319 38.814 38.460 0.060 0.000 1.120 179 Y HN 0.436 nan 8.280 nan 0.000 0.499 180 G N 3.624 112.253 108.800 -0.285 0.000 2.879 180 G HA2 0.364 4.326 3.960 0.005 0.000 0.686 180 G HA3 0.364 4.326 3.960 0.005 0.000 0.686 180 G C -1.207 173.749 174.900 0.093 0.000 1.115 180 G CA -0.473 44.469 45.100 -0.263 0.000 0.770 180 G HN 1.309 nan 8.290 nan 0.000 0.601 181 A N 1.852 124.727 122.820 0.092 0.000 2.330 181 A HA 0.928 5.251 4.320 0.005 0.000 0.329 181 A C 0.249 177.953 177.584 0.199 0.000 1.135 181 A CA -0.715 51.402 52.037 0.132 0.000 0.817 181 A CB 1.155 20.188 19.000 0.054 0.000 1.269 181 A HN 0.938 nan 8.150 nan 0.000 0.469 182 K N 1.597 122.066 120.400 0.116 0.000 2.416 182 K HA 0.339 4.661 4.320 0.005 0.000 0.283 182 K C 0.861 177.505 176.600 0.074 0.000 1.037 182 K CA 0.578 56.919 56.287 0.090 0.000 0.995 182 K CB 0.443 32.939 32.500 -0.007 0.000 0.938 182 K HN 0.841 nan 8.250 nan 0.000 0.475 183 T N -0.977 113.632 114.554 0.092 0.000 2.888 183 T HA 0.263 4.616 4.350 0.005 0.000 0.283 183 T C 0.591 175.324 174.700 0.055 0.000 1.013 183 T CA -0.677 61.462 62.100 0.066 0.000 0.938 183 T CB 0.746 69.658 68.868 0.074 0.000 1.298 183 T HN 0.543 nan 8.240 nan 0.000 0.580 184 E N 0.085 120.317 120.200 0.053 0.000 2.476 184 E HA 0.146 4.499 4.350 0.005 0.000 0.196 184 E C -0.196 176.479 176.600 0.125 0.000 1.029 184 E CA -0.448 55.978 56.400 0.043 0.000 0.896 184 E CB 0.143 29.853 29.700 0.016 0.000 1.012 184 E HN 0.396 nan 8.360 nan 0.000 0.475 185 N N 1.662 120.456 118.700 0.157 0.000 2.518 185 N HA 0.162 4.905 4.740 0.005 0.000 0.266 185 N C -0.531 175.176 175.510 0.328 0.000 1.196 185 N CA 0.403 53.588 53.050 0.225 0.000 0.947 185 N CB 0.437 39.009 38.487 0.143 0.000 1.098 185 N HN -0.002 nan 8.380 nan 0.000 0.450 186 F N -0.522 119.433 119.950 0.008 0.000 2.654 186 F HA 0.649 5.179 4.527 0.006 0.000 0.308 186 F C -1.394 174.381 175.800 -0.041 0.000 1.108 186 F CA -1.350 56.637 58.000 -0.022 0.000 0.957 186 F CB 0.740 39.711 39.000 -0.048 0.000 1.309 186 F HN 0.213 nan 8.300 nan 0.000 0.446 187 I N 2.953 123.370 120.570 -0.255 0.000 2.411 187 I HA 0.437 4.610 4.170 0.005 0.000 0.284 187 I C -0.426 175.393 176.117 -0.496 0.000 1.012 187 I CA -0.714 60.342 61.300 -0.407 0.000 1.119 187 I CB 1.890 39.755 38.000 -0.224 0.000 1.261 187 I HN 0.578 nan 8.210 nan 0.000 0.448 188 R N 5.505 125.708 120.500 -0.494 0.000 2.419 188 R HA 0.247 4.590 4.340 0.005 0.000 0.305 188 R C -0.732 175.343 176.300 -0.375 0.000 1.242 188 R CA -0.332 55.552 56.100 -0.361 0.000 1.105 188 R CB 0.449 30.600 30.300 -0.250 0.000 1.116 188 R HN 0.474 nan 8.270 nan 0.000 0.523 192 N N 1.339 120.178 118.700 0.231 0.000 2.518 192 N HA 0.454 5.196 4.740 0.005 0.000 0.266 192 N C -0.192 175.478 175.510 0.266 0.000 1.196 192 N CA 0.622 53.861 53.050 0.315 0.000 0.947 192 N CB 1.493 40.171 38.487 0.318 0.000 1.098 192 N HN 0.866 nan 8.380 nan 0.000 0.450 193 T N -2.739 111.936 114.554 0.203 0.000 2.858 193 T HA 0.298 4.651 4.350 0.005 0.000 0.285 193 T C 0.602 175.376 174.700 0.122 0.000 1.052 193 T CA -0.720 61.471 62.100 0.151 0.000 1.009 193 T CB 1.418 70.341 68.868 0.091 0.000 1.241 193 T HN 0.119 nan 8.240 nan 0.000 0.542 194 D N 0.387 120.842 120.400 0.092 0.000 2.158 194 D HA -0.071 4.572 4.640 0.005 0.000 0.197 194 D C 1.922 178.265 176.300 0.071 0.000 0.995 194 D CA 1.328 55.371 54.000 0.072 0.000 0.846 194 D CB 0.029 40.862 40.800 0.056 0.000 0.941 194 D HN 0.651 nan 8.370 nan 0.000 0.456 195 E N -0.918 119.326 120.200 0.074 0.000 2.447 195 E HA 0.409 4.761 4.350 0.005 0.000 0.195 195 E C 0.481 177.143 176.600 0.103 0.000 1.028 195 E CA 0.350 56.794 56.400 0.073 0.000 0.876 195 E CB 0.895 30.628 29.700 0.054 0.000 0.885 195 E HN 0.395 nan 8.360 nan 0.000 0.500 196 A N 0.252 123.161 122.820 0.148 0.000 2.466 196 A HA 0.644 4.966 4.320 0.005 0.000 0.284 196 A C -0.595 177.179 177.584 0.317 0.000 1.049 196 A CA -0.443 51.742 52.037 0.247 0.000 0.760 196 A CB 1.950 21.181 19.000 0.385 0.000 1.274 196 A HN 0.047 nan 8.150 nan 0.000 0.412 197 S N 1.731 117.528 115.700 0.161 0.000 2.561 197 S HA 0.865 5.338 4.470 0.005 0.000 0.303 197 S C -1.449 173.127 174.600 -0.040 0.000 1.110 197 S CA -0.251 58.069 58.200 0.199 0.000 1.034 197 S CB 0.294 63.552 63.200 0.096 0.000 1.010 197 S HN 0.484 nan 8.310 nan 0.000 0.482 198 F N 2.102 122.154 119.950 0.170 0.000 2.551 198 F HA 0.429 4.960 4.527 0.006 0.000 0.316 198 F C 0.014 175.822 175.800 0.013 0.000 1.089 198 F CA -0.906 57.093 58.000 -0.001 0.000 0.915 198 F CB 1.948 40.803 39.000 -0.242 0.000 1.186 198 F HN 0.514 nan 8.300 nan 0.000 0.456 199 D N 2.815 123.278 120.400 0.106 0.000 2.193 199 D HA 0.666 5.309 4.640 0.005 0.000 0.244 199 D C -1.113 175.209 176.300 0.036 0.000 1.064 199 D CA -0.051 53.992 54.000 0.073 0.000 0.845 199 D CB 0.878 41.692 40.800 0.023 0.000 1.148 199 D HN 0.373 nan 8.370 nan 0.000 0.464 200 I N 2.893 123.473 120.570 0.017 0.000 2.569 200 I HA 0.416 4.589 4.170 0.005 0.000 0.290 200 I C -1.102 174.980 176.117 -0.059 0.000 1.088 200 I CA -0.903 60.362 61.300 -0.058 0.000 1.047 200 I CB 2.013 39.946 38.000 -0.111 0.000 1.237 200 I HN 0.440 nan 8.210 nan 0.000 0.421 201 D N 1.586 121.928 120.400 -0.096 0.000 2.596 201 D HA 0.417 5.059 4.640 0.005 0.000 0.262 201 D C -0.128 176.077 176.300 -0.157 0.000 1.210 201 D CA -0.566 53.374 54.000 -0.100 0.000 0.873 201 D CB 1.847 42.607 40.800 -0.066 0.000 1.408 201 D HN 0.484 nan 8.370 nan 0.000 0.441 202 T N -1.839 112.611 114.554 -0.172 0.000 3.228 202 T HA 0.221 4.574 4.350 0.005 0.000 0.278 202 T C 1.326 175.909 174.700 -0.196 0.000 1.014 202 T CA -0.418 61.532 62.100 -0.250 0.000 0.904 202 T CB -0.614 68.030 68.868 -0.373 0.000 1.110 202 T HN 0.364 nan 8.240 nan 0.000 0.541 203 L N 1.588 122.732 121.223 -0.132 0.000 2.191 203 L HA -0.004 4.339 4.340 0.005 0.000 0.212 203 L C 2.402 179.214 176.870 -0.098 0.000 1.103 203 L CA 1.414 56.195 54.840 -0.097 0.000 0.769 203 L CB -0.296 41.724 42.059 -0.066 0.000 0.908 203 L HN 0.511 nan 8.230 nan 0.000 0.438 204 S N -1.652 113.980 115.700 -0.112 0.000 2.602 204 S HA 0.220 4.692 4.470 0.005 0.000 0.240 204 S C 0.238 174.762 174.600 -0.126 0.000 0.992 204 S CA -0.570 57.574 58.200 -0.095 0.000 0.971 204 S CB -0.041 63.117 63.200 -0.070 0.000 0.855 204 S HN 0.104 nan 8.310 nan 0.000 0.481 212 Y N 0.712 120.985 120.300 -0.045 0.000 2.429 212 Y HA 0.734 5.287 4.550 0.004 0.000 0.342 212 Y C 0.997 176.782 175.900 -0.191 0.000 1.004 212 Y CA 0.119 58.132 58.100 -0.146 0.000 1.075 212 Y CB 2.557 40.937 38.460 -0.133 0.000 1.214 212 Y HN 0.765 nan 8.280 nan 0.000 0.455 216 D N 2.536 123.023 120.400 0.144 0.000 2.414 216 D HA 0.240 4.882 4.640 0.005 0.000 0.251 216 D C 1.512 177.836 176.300 0.041 0.000 1.252 216 D CA 0.292 54.350 54.000 0.097 0.000 0.999 216 D CB 0.895 41.595 40.800 -0.167 0.000 1.093 216 D HN 0.642 nan 8.370 nan 0.000 0.515 217 S N -0.213 115.506 115.700 0.032 0.000 2.419 217 S HA -0.223 4.250 4.470 0.005 0.000 0.235 217 S C 1.156 175.753 174.600 -0.005 0.000 1.019 217 S CA 0.778 58.988 58.200 0.016 0.000 0.982 217 S CB -0.554 62.656 63.200 0.015 0.000 0.789 217 S HN 0.502 nan 8.310 nan 0.000 0.490 218 N N 1.341 120.027 118.700 -0.022 0.000 2.422 218 N HA 0.181 4.924 4.740 0.005 0.000 0.181 218 N C 1.342 176.835 175.510 -0.028 0.000 1.080 218 N CA 0.882 53.915 53.050 -0.029 0.000 0.893 218 N CB 0.207 38.669 38.487 -0.042 0.000 0.973 218 N HN 0.718 nan 8.380 nan 0.000 0.456 219 G N 0.502 109.287 108.800 -0.025 0.000 2.159 219 G HA2 -0.234 3.728 3.960 0.005 0.000 0.227 219 G HA3 -0.234 3.728 3.960 0.005 0.000 0.227 219 G C -0.291 174.592 174.900 -0.030 0.000 0.986 219 G CA -0.378 44.708 45.100 -0.023 0.000 0.651 219 G HN 0.395 nan 8.290 nan 0.000 0.523 220 N N 0.924 119.595 118.700 -0.048 0.000 2.509 220 N HA 0.486 5.229 4.740 0.005 0.000 0.287 220 N C -0.246 175.226 175.510 -0.064 0.000 1.121 220 N CA -0.805 52.208 53.050 -0.061 0.000 0.977 220 N CB 0.526 38.961 38.487 -0.086 0.000 1.167 220 N HN 0.135 nan 8.380 nan 0.000 0.476 221 N N 0.943 119.617 118.700 -0.043 0.000 2.525 221 N HA 0.039 4.781 4.740 0.005 0.000 0.271 221 N C 0.329 175.816 175.510 -0.039 0.000 1.194 221 N CA 0.056 53.091 53.050 -0.026 0.000 0.964 221 N CB 0.523 38.976 38.487 -0.056 0.000 1.126 221 N HN 0.549 nan 8.380 nan 0.000 0.452 222 Y N 0.556 120.798 120.300 -0.096 0.000 2.242 222 Y HA -0.036 4.517 4.550 0.005 0.000 0.291 222 Y C 0.697 176.678 175.900 0.135 0.000 1.137 222 Y CA 1.128 59.246 58.100 0.030 0.000 1.181 222 Y CB -0.003 38.522 38.460 0.109 0.000 0.989 222 Y HN 0.544 nan 8.280 nan 0.000 0.527 223 F N -2.962 117.096 119.950 0.179 0.000 2.613 223 F HA 0.655 5.184 4.527 0.004 0.000 0.314 223 F C -0.230 175.598 175.800 0.046 0.000 1.075 223 F CA -2.235 55.819 58.000 0.090 0.000 0.945 223 F CB 0.618 39.669 39.000 0.085 0.000 1.310 223 F HN -0.364 nan 8.300 nan 0.000 0.467 224 S N 2.146 117.949 115.700 0.172 0.000 2.562 224 S HA 0.326 4.799 4.470 0.005 0.000 0.281 224 S C -2.515 172.101 174.600 0.026 0.000 1.333 224 S CA -0.971 57.255 58.200 0.043 0.000 1.052 224 S CB -0.121 63.109 63.200 0.050 0.000 0.884 224 S HN 0.576 nan 8.310 nan 0.000 0.506 225 P HA 0.128 nan 4.420 nan 0.000 0.266 225 P C -0.457 176.772 177.300 -0.120 0.000 1.195 225 P CA -0.265 62.601 63.100 -0.390 0.000 0.768 225 P CB 0.287 31.348 31.700 -1.065 0.000 0.838 226 I N 2.494 123.051 120.570 -0.021 0.000 2.474 226 I HA 0.165 4.337 4.170 0.005 0.000 0.287 226 I C 0.957 177.098 176.117 0.040 0.000 1.048 226 I CA 0.319 61.649 61.300 0.050 0.000 1.383 226 I CB 0.223 38.279 38.000 0.093 0.000 1.412 226 I HN 0.245 nan 8.210 nan 0.000 0.531 227 T N 6.630 121.236 114.554 0.087 0.000 2.823 227 T HA 0.382 4.734 4.350 0.005 0.000 0.279 227 T C -0.886 173.919 174.700 0.174 0.000 0.998 227 T CA -0.373 61.811 62.100 0.140 0.000 0.994 227 T CB 1.342 70.301 68.868 0.151 0.000 0.960 227 T HN 0.360 nan 8.240 nan 0.000 0.448 228 Y N 2.045 122.376 120.300 0.051 0.000 2.350 228 Y HA 0.532 5.085 4.550 0.004 0.000 0.338 228 Y C -0.602 175.292 175.900 -0.010 0.000 0.961 228 Y CA -0.770 57.343 58.100 0.023 0.000 1.100 228 Y CB 1.347 39.823 38.460 0.027 0.000 1.179 228 Y HN 0.572 nan 8.280 nan 0.000 0.454 229 T N 4.944 119.026 114.554 -0.787 0.000 2.770 229 T HA 0.268 4.621 4.350 0.005 0.000 0.283 229 T C -0.395 173.800 174.700 -0.841 0.000 0.988 229 T CA -0.632 61.077 62.100 -0.652 0.000 0.957 229 T CB 1.089 69.746 68.868 -0.351 0.000 0.930 229 T HN 0.671 nan 8.240 nan 0.000 0.443 230 S N 3.406 118.741 115.700 -0.608 0.000 2.572 230 S HA 0.172 4.645 4.470 0.005 0.000 0.279 230 S C -1.292 173.172 174.600 -0.225 0.000 1.341 230 S CA -1.356 56.629 58.200 -0.360 0.000 1.043 230 S CB 0.464 63.540 63.200 -0.208 0.000 0.887 230 S HN 0.381 nan 8.310 nan 0.000 0.516 231 P HA -0.036 nan 4.420 nan 0.000 0.221 231 P C 0.704 177.945 177.300 -0.098 0.000 1.145 231 P CA 0.791 63.844 63.100 -0.079 0.000 0.795 231 P CB 0.076 31.771 31.700 -0.007 0.000 0.775 232 E N -0.570 119.553 120.200 -0.129 0.000 2.516 232 E HA -0.044 4.309 4.350 0.005 0.000 0.199 232 E C 1.828 178.369 176.600 -0.097 0.000 1.069 232 E CA 0.146 56.463 56.400 -0.139 0.000 0.876 232 E CB -0.764 28.827 29.700 -0.182 0.000 0.843 232 E HN 0.124 nan 8.360 nan 0.000 0.530 233 V N 1.236 121.079 119.914 -0.118 0.000 2.469 233 V HA -0.209 3.914 4.120 0.005 0.000 0.251 233 V C 0.907 176.939 176.094 -0.104 0.000 1.064 233 V CA 1.343 63.574 62.300 -0.114 0.000 1.066 233 V CB 0.074 31.797 31.823 -0.167 0.000 0.667 233 V HN 0.116 nan 8.190 nan 0.000 0.461 237 G N 1.805 110.652 108.800 0.079 0.000 2.795 237 G HA2 -0.225 3.738 3.960 0.005 0.000 0.664 237 G HA3 -0.225 3.738 3.960 0.005 0.000 0.664 237 G C -0.607 174.263 174.900 -0.051 0.000 1.381 237 G CA -0.628 44.477 45.100 0.009 0.000 0.853 237 G HN 0.119 nan 8.290 nan 0.000 0.545 238 I N 0.999 121.501 120.570 -0.115 0.000 2.452 238 I HA 0.427 4.600 4.170 0.005 0.000 0.287 238 I C 0.938 176.901 176.117 -0.258 0.000 1.079 238 I CA 0.313 61.450 61.300 -0.272 0.000 1.387 238 I CB 0.601 38.422 38.000 -0.298 0.000 1.404 238 I HN 0.441 nan 8.210 nan 0.000 0.522 239 R N 5.112 125.402 120.500 -0.350 0.000 2.515 239 R HA 0.317 4.659 4.340 0.005 0.000 0.291 239 R C -1.924 174.226 176.300 -0.250 0.000 1.046 239 R CA -0.725 55.254 56.100 -0.201 0.000 0.914 239 R CB 1.332 31.570 30.300 -0.103 0.000 1.191 239 R HN 0.453 nan 8.270 nan 0.000 0.435 240 W N 2.884 124.180 121.300 -0.007 0.000 2.332 240 W HA 0.274 4.936 4.660 0.004 0.000 0.306 240 W C 0.669 177.189 176.519 0.002 0.000 1.149 240 W CA -0.233 57.114 57.345 0.004 0.000 1.271 240 W CB 0.988 30.455 29.460 0.013 0.000 1.243 240 W HN 0.404 nan 8.180 nan 0.000 0.459 241 Q N 2.153 122.081 119.800 0.214 0.000 2.368 241 Q HA 0.030 4.373 4.340 0.005 0.000 0.237 241 Q C 0.387 176.488 176.000 0.168 0.000 0.987 241 Q CA -0.499 55.390 55.803 0.145 0.000 0.896 241 Q CB 0.769 29.566 28.738 0.098 0.000 1.241 241 Q HN 0.480 nan 8.270 nan 0.000 0.485 242 E N 3.510 123.772 120.200 0.103 0.000 2.558 242 E HA -0.003 4.349 4.350 0.005 0.000 0.255 242 E C -2.029 174.632 176.600 0.103 0.000 0.968 242 E CA -1.318 55.130 56.400 0.080 0.000 0.939 242 E CB 0.476 30.201 29.700 0.042 0.000 0.921 242 E HN 0.358 nan 8.360 nan 0.000 0.477 243 P HA -0.011 nan 4.420 nan 0.000 0.272 243 P C -0.601 176.764 177.300 0.110 0.000 1.230 243 P CA -0.270 62.929 63.100 0.165 0.000 0.788 243 P CB 0.659 32.516 31.700 0.260 0.000 0.949 244 V N 1.493 121.473 119.914 0.109 0.000 2.555 244 V HA 0.236 4.359 4.120 0.005 0.000 0.286 244 V C 0.880 177.014 176.094 0.067 0.000 1.044 244 V CA 0.544 62.872 62.300 0.046 0.000 1.026 244 V CB 0.668 32.491 31.823 -0.001 0.000 0.981 244 V HN 0.677 nan 8.190 nan 0.000 0.480 245 S N 3.495 119.199 115.700 0.007 0.000 2.707 245 S HA 0.421 4.893 4.470 0.005 0.000 0.303 245 S C -1.254 173.313 174.600 -0.055 0.000 1.132 245 S CA -0.665 57.533 58.200 -0.002 0.000 1.046 245 S CB 0.904 64.080 63.200 -0.040 0.000 1.004 245 S HN 0.842 nan 8.310 nan 0.000 0.483 246 D N 3.373 123.717 120.400 -0.093 0.000 2.421 246 D HA 0.236 4.878 4.640 0.005 0.000 0.254 246 D C 0.491 176.793 176.300 0.002 0.000 1.238 246 D CA -0.311 53.632 54.000 -0.095 0.000 0.919 246 D CB 1.441 42.057 40.800 -0.307 0.000 1.152 246 D HN 0.671 nan 8.370 nan 0.000 0.552 247 E N 1.897 122.111 120.200 0.022 0.000 2.511 247 E HA -0.025 4.328 4.350 0.005 0.000 0.196 247 E C 1.148 177.771 176.600 0.038 0.000 1.066 247 E CA 0.254 56.667 56.400 0.022 0.000 0.871 247 E CB 0.603 30.306 29.700 0.005 0.000 0.863 247 E HN 0.384 nan 8.360 nan 0.000 0.520 248 R N -0.002 120.568 120.500 0.116 0.000 2.200 248 R HA 0.007 4.350 4.340 0.005 0.000 0.208 248 R C 0.150 176.521 176.300 0.117 0.000 1.033 248 R CA 0.369 56.528 56.100 0.099 0.000 1.000 248 R CB 0.083 30.455 30.300 0.120 0.000 0.906 248 R HN 0.068 nan 8.270 nan 0.000 0.462 249 Y N 1.263 121.550 120.300 -0.021 0.000 2.486 249 Y HA 0.012 4.564 4.550 0.005 0.000 0.348 249 Y C 1.534 177.492 175.900 0.097 0.000 1.000 249 Y CA -0.478 57.657 58.100 0.057 0.000 1.253 249 Y CB 1.038 39.618 38.460 0.199 0.000 1.140 249 Y HN 0.023 nan 8.280 nan 0.000 0.526 250 T N -0.953 113.649 114.554 0.080 0.000 3.040 250 T HA 0.322 4.675 4.350 0.005 0.000 0.250 250 T C 0.211 175.091 174.700 0.300 0.000 1.058 250 T CA 0.383 62.478 62.100 -0.008 0.000 0.988 250 T CB -0.576 68.106 68.868 -0.310 0.000 0.993 250 T HN 0.283 nan 8.240 nan 0.000 0.519 251 V N -2.626 117.364 119.914 0.127 0.000 3.078 251 V HA 0.925 5.047 4.120 0.005 0.000 0.311 251 V C 1.461 177.206 176.094 -0.581 0.000 1.138 251 V CA -0.865 61.318 62.300 -0.194 0.000 1.007 251 V CB 0.942 32.681 31.823 -0.141 0.000 1.045 251 V HN 0.066 nan 8.190 nan 0.000 0.432 252 A N 1.499 123.718 122.820 -1.001 0.000 1.917 252 A HA 0.293 4.616 4.320 0.005 0.000 0.219 252 A C 2.131 179.606 177.584 -0.182 0.000 1.182 252 A CA 2.752 54.303 52.037 -0.809 0.000 0.633 252 A CB -1.317 17.349 19.000 -0.557 0.000 0.819 252 A HN 2.916 nan 8.150 nan 0.000 0.448 253 G N 0.302 108.985 108.800 -0.195 0.000 2.634 253 G HA2 -0.375 3.588 3.960 0.005 0.000 0.309 253 G HA3 -0.375 3.588 3.960 0.005 0.000 0.309 253 G C 0.191 175.071 174.900 -0.033 0.000 1.265 253 G CA 0.787 45.800 45.100 -0.145 0.000 0.998 253 G HN 1.461 nan 8.290 nan 0.000 0.551 257 R N 0.767 121.235 120.500 -0.054 0.000 2.081 257 R HA -0.001 4.341 4.340 0.005 0.000 0.235 257 R C 1.897 178.154 176.300 -0.070 0.000 1.131 257 R CA 1.592 57.647 56.100 -0.074 0.000 0.960 257 R CB -0.030 30.255 30.300 -0.024 0.000 0.856 257 R HN 0.201 nan 8.270 nan 0.000 0.436 258 R N 0.363 120.846 120.500 -0.028 0.000 2.103 258 R HA -0.088 4.255 4.340 0.005 0.000 0.242 258 R C 1.046 177.326 176.300 -0.034 0.000 1.142 258 R CA 1.152 57.241 56.100 -0.019 0.000 0.960 258 R CB -0.438 29.855 30.300 -0.012 0.000 0.858 258 R HN 0.200 nan 8.270 nan 0.000 0.439 262 E N 0.452 120.668 120.200 0.028 0.000 2.340 262 E HA 0.090 4.443 4.350 0.005 0.000 0.198 262 E C 0.440 177.080 176.600 0.067 0.000 0.961 262 E CA -0.211 56.218 56.400 0.047 0.000 0.905 262 E CB 0.810 30.535 29.700 0.042 0.000 0.884 262 E HN 0.069 nan 8.360 nan 0.000 0.491 263 L N 2.344 123.625 121.223 0.098 0.000 2.477 263 L HA 0.034 4.377 4.340 0.005 0.000 0.272 263 L C -0.239 176.684 176.870 0.087 0.000 1.157 263 L CA 0.458 55.369 54.840 0.118 0.000 0.889 263 L CB 1.004 43.196 42.059 0.222 0.000 1.158 263 L HN -0.078 nan 8.230 nan 0.000 0.473 264 Q N 2.790 122.611 119.800 0.036 0.000 2.835 264 Q HA 0.139 4.482 4.340 0.005 0.000 0.235 264 Q C 0.034 176.002 176.000 -0.053 0.000 1.313 264 Q CA -0.009 55.795 55.803 0.002 0.000 1.053 264 Q CB 0.035 28.755 28.738 -0.029 0.000 1.443 264 Q HN 0.704 nan 8.270 nan 0.000 0.576 265 D N 1.077 121.454 120.400 -0.037 0.000 2.328 265 D HA -0.025 4.618 4.640 0.005 0.000 0.221 265 D C -0.644 175.390 176.300 -0.445 0.000 1.072 265 D CA 0.108 53.997 54.000 -0.186 0.000 0.850 265 D CB -0.045 40.662 40.800 -0.156 0.000 0.922 265 D HN 0.299 nan 8.370 nan 0.000 0.516 266 Y N -0.567 119.632 120.300 -0.169 0.000 2.576 266 Y HA 0.447 4.999 4.550 0.004 0.000 0.346 266 Y C -2.255 173.384 175.900 -0.434 0.000 1.018 266 Y CA -2.782 55.101 58.100 -0.362 0.000 1.050 266 Y CB 1.512 39.559 38.460 -0.688 0.000 1.280 266 Y HN -0.318 nan 8.280 nan 0.000 0.474 267 P HA 0.025 nan 4.420 nan 0.000 0.264 267 P C -1.003 176.150 177.300 -0.245 0.000 1.183 267 P CA 0.132 63.053 63.100 -0.299 0.000 0.763 267 P CB 0.391 31.932 31.700 -0.265 0.000 0.807 268 A N 3.491 126.206 122.820 -0.174 0.000 2.484 268 A HA 0.340 4.662 4.320 0.005 0.000 0.268 268 A C 0.177 177.696 177.584 -0.108 0.000 1.114 268 A CA 0.696 52.663 52.037 -0.116 0.000 0.780 268 A CB -0.542 18.404 19.000 -0.089 0.000 1.061 268 A HN 0.466 nan 8.150 nan 0.000 0.505 269 T N 2.861 117.360 114.554 -0.092 0.000 2.890 269 T HA 0.569 4.921 4.350 0.005 0.000 0.295 269 T C -0.524 174.163 174.700 -0.022 0.000 0.993 269 T CA -0.220 61.808 62.100 -0.121 0.000 0.979 269 T CB 1.339 70.021 68.868 -0.311 0.000 0.967 269 T HN 0.577 nan 8.240 nan 0.000 0.441 270 T N 2.222 116.799 114.554 0.038 0.000 2.928 270 T HA 0.766 5.118 4.350 0.005 0.000 0.296 270 T C -0.091 174.489 174.700 -0.199 0.000 1.000 270 T CA -0.771 61.313 62.100 -0.025 0.000 0.989 270 T CB 1.803 70.634 68.868 -0.061 0.000 1.005 270 T HN 0.826 nan 8.240 nan 0.000 0.442 271 G N 0.874 109.339 108.800 -0.558 0.000 2.690 271 G HA2 0.615 4.578 3.960 0.005 0.000 0.291 271 G HA3 0.615 4.578 3.960 0.005 0.000 0.291 271 G C -1.322 173.155 174.900 -0.705 0.000 1.403 271 G CA -0.703 43.648 45.100 -1.250 0.000 0.864 271 G HN 0.598 nan 8.290 nan 0.000 0.480 272 S N -0.372 115.012 115.700 -0.527 0.000 2.449 272 S HA 0.706 5.179 4.470 0.005 0.000 0.310 272 S C 0.077 174.582 174.600 -0.159 0.000 1.096 272 S CA -0.584 57.477 58.200 -0.232 0.000 1.095 272 S CB 1.286 64.415 63.200 -0.119 0.000 1.007 272 S HN 1.449 nan 8.310 nan 0.000 0.474 273 V N 0.954 120.838 119.914 -0.050 0.000 3.040 273 V HA 0.734 4.857 4.120 0.005 0.000 0.312 273 V C -1.034 175.097 176.094 0.061 0.000 1.115 273 V CA -1.153 61.171 62.300 0.041 0.000 0.998 273 V CB 1.460 33.354 31.823 0.118 0.000 1.042 273 V HN 0.724 nan 8.190 nan 0.000 0.433 274 I N 3.348 123.960 120.570 0.070 0.000 2.321 274 I HA 0.478 4.651 4.170 0.005 0.000 0.291 274 I C 0.090 176.246 176.117 0.064 0.000 0.998 274 I CA -0.155 61.184 61.300 0.066 0.000 1.227 274 I CB 1.341 39.376 38.000 0.059 0.000 1.368 274 I HN 0.536 nan 8.210 nan 0.000 0.466 281 C N 1.259 120.498 119.300 -0.101 0.000 2.514 281 C HA 0.884 5.347 4.460 0.005 0.000 0.392 281 C C 0.634 175.555 174.990 -0.116 0.000 1.294 281 C CA 1.226 60.164 59.018 -0.133 0.000 1.957 281 C CB -0.910 26.750 27.740 -0.134 0.000 2.541 281 C HN 1.384 nan 8.230 nan 0.000 0.569 285 D N 0.525 120.676 120.400 -0.415 0.000 2.400 285 D HA 0.352 4.995 4.640 0.005 0.000 0.238 285 D C -0.384 175.739 176.300 -0.296 0.000 1.157 285 D CA 0.544 54.385 54.000 -0.265 0.000 0.889 285 D CB 0.626 41.364 40.800 -0.103 0.000 1.199 285 D HN 0.199 nan 8.370 nan 0.000 0.436 286 Y N -0.287 119.999 120.300 -0.023 0.000 2.342 286 Y HA 0.409 4.962 4.550 0.005 0.000 0.334 286 Y C 0.316 176.242 175.900 0.044 0.000 1.067 286 Y CA -0.706 57.403 58.100 0.016 0.000 1.128 286 Y CB 1.353 39.820 38.460 0.011 0.000 1.200 286 Y HN -0.052 nan 8.280 nan 0.000 0.464 287 V N 4.733 124.774 119.914 0.212 0.000 2.495 287 V HA 0.249 4.372 4.120 0.005 0.000 0.298 287 V C -0.645 175.561 176.094 0.187 0.000 1.031 287 V CA -1.024 61.388 62.300 0.187 0.000 0.871 287 V CB 1.816 33.743 31.823 0.174 0.000 0.988 287 V HN 0.522 nan 8.190 nan 0.000 0.432 288 L N 5.161 126.480 121.223 0.161 0.000 2.418 288 L HA 0.388 4.731 4.340 0.005 0.000 0.274 288 L C -0.711 176.202 176.870 0.071 0.000 1.135 288 L CA 0.470 55.373 54.840 0.105 0.000 0.870 288 L CB 0.104 42.217 42.059 0.090 0.000 1.154 288 L HN 0.564 nan 8.230 nan 0.000 0.462 289 F N 6.529 126.348 119.950 -0.218 0.000 2.385 289 F HA 0.535 5.064 4.527 0.004 0.000 0.360 289 F C -0.250 175.296 175.800 -0.423 0.000 1.122 289 F CA -0.615 57.147 58.000 -0.397 0.000 1.090 289 F CB 0.649 39.259 39.000 -0.649 0.000 1.150 289 F HN 0.340 nan 8.300 nan 0.000 0.472 290 I N 7.653 127.826 120.570 -0.662 0.000 2.330 290 I HA 0.082 4.254 4.170 0.005 0.000 0.286 290 I C -1.084 174.760 176.117 -0.456 0.000 1.025 290 I CA -0.903 60.164 61.300 -0.389 0.000 1.197 290 I CB 0.635 38.523 38.000 -0.187 0.000 1.358 290 I HN 0.511 nan 8.210 nan 0.000 0.467 291 Y N 6.304 126.450 120.300 -0.256 0.000 2.616 291 Y HA 0.101 4.654 4.550 0.004 0.000 0.350 291 Y C 1.237 177.172 175.900 0.059 0.000 1.119 291 Y CA -0.142 57.972 58.100 0.023 0.000 1.467 291 Y CB 0.376 39.058 38.460 0.371 0.000 1.287 291 Y HN 0.560 nan 8.280 nan 0.000 0.504 292 E N 5.098 125.085 120.200 -0.354 0.000 2.077 292 E HA -0.095 4.258 4.350 0.005 0.000 0.193 292 E C -0.679 175.727 176.600 -0.324 0.000 0.989 292 E CA 1.473 57.704 56.400 -0.282 0.000 0.800 292 E CB -0.683 28.869 29.700 -0.248 0.000 0.746 292 E HN 0.580 nan 8.360 nan 0.000 0.452 293 P HA -0.136 nan 4.420 nan 0.000 0.216 293 P C 0.748 177.964 177.300 -0.141 0.000 1.150 293 P CA 1.192 64.099 63.100 -0.321 0.000 0.843 293 P CB 0.098 31.592 31.700 -0.343 0.000 0.787 294 L N -3.161 118.009 121.223 -0.088 0.000 2.693 294 L HA 0.333 4.676 4.340 0.005 0.000 0.235 294 L C 0.966 177.906 176.870 0.117 0.000 1.127 294 L CA 0.221 55.147 54.840 0.143 0.000 0.914 294 L CB -0.526 41.766 42.059 0.389 0.000 1.193 294 L HN 0.053 nan 8.230 nan 0.000 0.502 295 G N 1.969 110.805 108.800 0.060 0.000 2.338 295 G HA2 -0.282 3.680 3.960 0.005 0.000 0.296 295 G HA3 -0.282 3.680 3.960 0.005 0.000 0.296 295 G C -0.125 174.861 174.900 0.144 0.000 1.040 295 G CA 0.092 45.230 45.100 0.064 0.000 1.004 295 G HN 0.318 nan 8.290 nan 0.000 0.509 296 I N 0.369 121.100 120.570 0.268 0.000 2.378 296 I HA 0.354 4.526 4.170 0.005 0.000 0.291 296 I C -0.833 175.500 176.117 0.359 0.000 0.992 296 I CA -0.854 60.680 61.300 0.390 0.000 1.154 296 I CB 1.670 40.025 38.000 0.592 0.000 1.315 296 I HN -0.061 nan 8.210 nan 0.000 0.448 297 D N 6.491 127.060 120.400 0.281 0.000 2.256 297 D HA 0.593 5.236 4.640 0.005 0.000 0.246 297 D C -1.155 175.211 176.300 0.110 0.000 1.042 297 D CA 0.111 54.166 54.000 0.093 0.000 0.841 297 D CB 1.706 42.536 40.800 0.050 0.000 1.223 297 D HN 0.373 nan 8.370 nan 0.000 0.470 298 Y N -1.847 118.411 120.300 -0.069 0.000 2.641 298 Y HA 0.422 4.974 4.550 0.004 0.000 0.333 298 Y C -1.198 174.653 175.900 -0.083 0.000 1.174 298 Y CA -1.326 56.577 58.100 -0.328 0.000 1.057 298 Y CB 0.792 38.702 38.460 -0.917 0.000 1.322 298 Y HN -0.045 nan 8.280 nan 0.000 0.457 299 D N 1.935 122.381 120.400 0.077 0.000 2.304 299 D HA 0.459 5.101 4.640 0.005 0.000 0.250 299 D C -0.247 176.202 176.300 0.249 0.000 1.107 299 D CA -0.056 54.049 54.000 0.174 0.000 0.885 299 D CB 2.055 42.979 40.800 0.206 0.000 1.192 299 D HN 0.666 nan 8.370 nan 0.000 0.436 300 V N -0.233 119.814 119.914 0.222 0.000 2.919 300 V HA 0.607 4.729 4.120 0.005 0.000 0.316 300 V C -0.460 175.704 176.094 0.116 0.000 1.077 300 V CA -0.936 61.464 62.300 0.166 0.000 0.977 300 V CB 2.005 33.898 31.823 0.117 0.000 1.039 300 V HN 0.436 nan 8.190 nan 0.000 0.441 301 Q N 1.333 121.139 119.800 0.010 0.000 2.377 301 Q HA 0.629 4.972 4.340 0.005 0.000 0.271 301 Q C -1.031 174.935 176.000 -0.055 0.000 1.077 301 Q CA -1.020 54.676 55.803 -0.178 0.000 0.820 301 Q CB 2.290 30.850 28.738 -0.298 0.000 1.347 301 Q HN 0.852 nan 8.270 nan 0.000 0.444 302 I N 4.064 124.600 120.570 -0.057 0.000 2.483 302 I HA -0.035 4.138 4.170 0.005 0.000 0.291 302 I C 0.950 177.173 176.117 0.175 0.000 1.112 302 I CA 0.061 61.405 61.300 0.073 0.000 1.350 302 I CB 0.409 38.461 38.000 0.088 0.000 1.419 302 I HN 0.553 nan 8.210 nan 0.000 0.523 303 V N 3.076 123.051 119.914 0.102 0.000 3.605 303 V HA 0.671 4.793 4.120 0.005 0.000 0.284 303 V C 0.536 176.373 176.094 -0.428 0.000 1.386 303 V CA 0.271 62.536 62.300 -0.058 0.000 1.053 303 V CB -0.003 31.766 31.823 -0.090 0.000 0.857 303 V HN 0.689 nan 8.190 nan 0.000 0.436 304 A N 0.354 123.088 122.820 -0.144 0.000 2.608 304 A HA 0.850 5.172 4.320 0.005 0.000 0.292 304 A C -1.239 176.461 177.584 0.194 0.000 1.066 304 A CA -0.289 51.606 52.037 -0.235 0.000 0.676 304 A CB 1.415 20.251 19.000 -0.275 0.000 1.277 304 A HN 1.188 nan 8.150 nan 0.000 0.413 309 P HA -0.066 nan 4.420 nan 0.000 0.225 309 P C 0.727 177.910 177.300 -0.195 0.000 1.148 309 P CA 1.349 64.445 63.100 -0.006 0.000 0.779 309 P CB 0.094 31.765 31.700 -0.050 0.000 0.780 310 F N 0.104 120.148 119.950 0.157 0.000 2.641 310 F HA 0.149 4.678 4.527 0.004 0.000 0.302 310 F C 1.558 177.421 175.800 0.104 0.000 1.098 310 F CA -0.007 58.054 58.000 0.101 0.000 1.318 310 F CB -0.240 38.808 39.000 0.080 0.000 1.035 310 F HN -0.104 nan 8.300 nan 0.000 0.551 311 T N -1.579 113.123 114.554 0.246 0.000 2.927 311 T HA 0.643 4.996 4.350 0.005 0.000 0.286 311 T C 0.198 174.965 174.700 0.111 0.000 1.040 311 T CA -0.884 61.316 62.100 0.166 0.000 1.010 311 T CB 1.743 70.708 68.868 0.162 0.000 1.177 311 T HN 0.114 nan 8.240 nan 0.000 0.546 315 P HA 0.292 nan 4.420 nan 0.000 0.265 315 P C -0.426 176.941 177.300 0.112 0.000 1.193 315 P CA 0.180 63.334 63.100 0.091 0.000 0.765 315 P CB 0.513 32.222 31.700 0.015 0.000 0.823 316 E N 2.976 123.264 120.200 0.146 0.000 2.167 316 E HA 0.240 4.592 4.350 0.005 0.000 0.284 316 E C -0.719 175.966 176.600 0.142 0.000 1.016 316 E CA -0.526 55.952 56.400 0.130 0.000 0.817 316 E CB 0.383 30.164 29.700 0.135 0.000 1.080 316 E HN 0.228 nan 8.360 nan 0.000 0.397 317 I N 3.690 124.327 120.570 0.111 0.000 2.493 317 I HA 0.225 4.397 4.170 0.005 0.000 0.298 317 I C 0.082 176.235 176.117 0.061 0.000 0.998 317 I CA -0.655 60.721 61.300 0.127 0.000 1.137 317 I CB 1.689 39.759 38.000 0.118 0.000 1.310 317 I HN 0.479 nan 8.210 nan 0.000 0.445 318 T N 6.975 121.563 114.554 0.056 0.000 2.758 318 T HA 0.609 4.962 4.350 0.005 0.000 0.285 318 T C 0.028 174.732 174.700 0.006 0.000 0.981 318 T CA -0.427 61.661 62.100 -0.020 0.000 0.965 318 T CB 0.974 69.807 68.868 -0.057 0.000 0.927 318 T HN 0.244 nan 8.240 nan 0.000 0.448 319 L N 2.663 123.882 121.223 -0.006 0.000 2.322 319 L HA 0.767 5.110 4.340 0.005 0.000 0.281 319 L C 0.223 177.131 176.870 0.062 0.000 1.014 319 L CA -0.570 54.315 54.840 0.076 0.000 0.815 319 L CB 1.829 44.022 42.059 0.222 0.000 1.247 319 L HN 0.591 nan 8.230 nan 0.000 0.421 320 S N 1.219 116.949 115.700 0.049 0.000 2.550 320 S HA 0.422 4.895 4.470 0.005 0.000 0.270 320 S C -0.566 174.062 174.600 0.047 0.000 1.145 320 S CA -0.698 57.521 58.200 0.032 0.000 0.852 320 S CB 1.462 64.657 63.200 -0.008 0.000 1.119 320 S HN 0.768 nan 8.310 nan 0.000 0.465 321 N N 2.282 121.009 118.700 0.045 0.000 2.291 321 N HA 0.141 4.884 4.740 0.005 0.000 0.244 321 N C -0.239 175.294 175.510 0.037 0.000 1.216 321 N CA -0.416 52.676 53.050 0.070 0.000 0.879 321 N CB -0.233 38.319 38.487 0.108 0.000 1.167 321 N HN 0.426 nan 8.380 nan 0.000 0.515 326 I N 1.463 122.013 120.570 -0.033 0.000 2.439 326 I HA -0.002 4.170 4.170 0.005 0.000 0.251 326 I C 2.126 178.212 176.117 -0.051 0.000 1.139 326 I CA 1.363 62.631 61.300 -0.055 0.000 1.438 326 I CB -0.216 37.742 38.000 -0.071 0.000 1.085 326 I HN 0.633 nan 8.210 nan 0.000 0.427 327 V N -0.531 119.360 119.914 -0.038 0.000 2.407 327 V HA -0.284 3.839 4.120 0.005 0.000 0.248 327 V C 2.607 178.681 176.094 -0.033 0.000 1.055 327 V CA 2.037 64.316 62.300 -0.034 0.000 1.049 327 V CB -0.952 30.856 31.823 -0.026 0.000 0.662 327 V HN 0.544 nan 8.190 nan 0.000 0.455 328 S N -1.056 114.626 115.700 -0.030 0.000 2.368 328 S HA -0.041 4.432 4.470 0.005 0.000 0.225 328 S C 1.071 175.649 174.600 -0.036 0.000 1.030 328 S CA 0.657 58.839 58.200 -0.030 0.000 0.999 328 S CB -0.310 62.874 63.200 -0.026 0.000 0.844 328 S HN 0.413 nan 8.310 nan 0.000 0.459 332 Q N 0.377 120.159 119.800 -0.031 0.000 2.061 332 Q HA -0.087 4.255 4.340 0.005 0.000 0.204 332 Q C 1.878 177.858 176.000 -0.034 0.000 0.984 332 Q CA 1.815 57.600 55.803 -0.030 0.000 0.846 332 Q CB -0.223 28.493 28.738 -0.038 0.000 0.902 332 Q HN 0.725 nan 8.270 nan 0.000 0.421 333 L N 0.470 121.665 121.223 -0.047 0.000 2.131 333 L HA -0.087 4.255 4.340 0.005 0.000 0.210 333 L C 1.433 178.285 176.870 -0.031 0.000 1.092 333 L CA 0.079 54.888 54.840 -0.052 0.000 0.759 333 L CB -0.563 41.459 42.059 -0.062 0.000 0.903 333 L HN 0.103 nan 8.230 nan 0.000 0.435 339 G N 0.000 108.821 108.800 0.035 0.000 5.446 339 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 339 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 339 G CA 0.000 45.128 45.100 0.046 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925