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 2d2r_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLKHLAIIMD GNGRWAKLKN KARAYGHKKG VKTLKDITIW CANHKLECLT DATA SEQUENCE LYXXXXXXXX XXXXXXXXLM KMLKKYLKDE RSTYLDNNIR FRAIGDLEGF DATA SEQUENCE SKELRDTILQ LENDTRHFKD FTQVLALNYG SKNELSRAFK SLLESPXXXX DATA SEQUENCE XXXXXLENEI SNRLDTRNLP EVDLLLRTGG EMRLSNFLLW QSSYAELFFT DATA SEQUENCE PILWPDFTPK DLENIISDFY KRVRKFGE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.899 174.700 0.331 0.000 1.109 4 T CA 0.000 62.316 62.100 0.360 0.000 1.349 4 T CB 0.000 69.091 68.868 0.371 0.000 0.612 5 L N 3.108 124.509 121.223 0.297 0.000 2.295 5 L HA 0.627 4.967 4.340 0.000 0.000 0.288 5 L C 0.757 177.680 176.870 0.090 0.000 1.079 5 L CA 0.380 55.213 54.840 -0.013 0.000 0.830 5 L CB 0.501 42.398 42.059 -0.270 0.000 1.200 5 L HN 0.158 nan 8.230 nan 0.000 0.438 6 K N 2.814 123.275 120.400 0.101 0.000 2.329 6 K HA 0.148 4.468 4.320 0.000 0.000 0.198 6 K C -0.114 176.585 176.600 0.165 0.000 1.085 6 K CA 0.102 56.470 56.287 0.134 0.000 0.961 6 K CB 0.471 33.051 32.500 0.133 0.000 0.971 6 K HN 0.652 nan 8.250 nan 0.000 0.502 7 H N 0.664 119.752 119.070 0.030 0.000 2.646 7 H HA 0.290 4.847 4.556 0.000 0.000 0.328 7 H C -1.721 173.599 175.328 -0.013 0.000 0.998 7 H CA -0.990 55.072 56.048 0.025 0.000 1.225 7 H CB 1.125 30.895 29.762 0.012 0.000 1.457 7 H HN -0.107 nan 8.280 nan 0.000 0.505 8 L N 5.082 126.476 121.223 0.285 0.000 2.317 8 L HA 0.714 5.054 4.340 0.000 0.000 0.281 8 L C -1.159 175.812 176.870 0.168 0.000 1.024 8 L CA -0.279 54.629 54.840 0.113 0.000 0.810 8 L CB 1.154 43.278 42.059 0.109 0.000 1.240 8 L HN 0.688 nan 8.230 nan 0.000 0.427 9 A N 6.179 129.018 122.820 0.030 0.000 2.365 9 A HA 0.872 5.192 4.320 0.000 0.000 0.318 9 A C -1.054 176.597 177.584 0.112 0.000 1.091 9 A CA -0.515 51.577 52.037 0.092 0.000 0.763 9 A CB 0.953 19.917 19.000 -0.061 0.000 1.248 9 A HN 0.683 nan 8.150 nan 0.000 0.442 10 I N 2.176 122.820 120.570 0.125 0.000 2.569 10 I HA 0.334 4.504 4.170 0.000 0.000 0.290 10 I C -0.934 175.054 176.117 -0.215 0.000 1.088 10 I CA -0.337 60.931 61.300 -0.054 0.000 1.047 10 I CB 2.138 40.046 38.000 -0.153 0.000 1.237 10 I HN 0.513 nan 8.210 nan 0.000 0.421 11 I N 6.197 126.622 120.570 -0.242 0.000 2.297 11 I HA 0.289 4.459 4.170 0.000 0.000 0.291 11 I C -0.111 175.750 176.117 -0.425 0.000 1.033 11 I CA -0.233 60.872 61.300 -0.326 0.000 1.253 11 I CB 0.834 38.756 38.000 -0.130 0.000 1.396 11 I HN 0.415 nan 8.210 nan 0.000 0.476 12 M N 6.023 125.228 119.600 -0.659 0.000 2.135 12 M HA 0.237 4.717 4.480 0.000 0.000 0.345 12 M C -0.708 175.289 176.300 -0.505 0.000 1.340 12 M CA 0.105 54.809 55.300 -0.993 0.000 1.162 12 M CB 0.290 31.895 32.600 -1.660 0.000 1.570 12 M HN 0.398 nan 8.290 nan 0.000 0.454 13 D N 1.278 121.551 120.400 -0.212 0.000 2.601 13 D HA 0.691 5.331 4.640 0.000 0.000 0.230 13 D C 0.506 176.842 176.300 0.059 0.000 1.106 13 D CA 0.405 54.356 54.000 -0.081 0.000 0.873 13 D CB 1.969 42.736 40.800 -0.055 0.000 1.515 13 D HN 0.691 nan 8.370 nan 0.000 0.468 14 G N 2.306 111.148 108.800 0.070 0.000 2.205 14 G HA2 -0.232 3.729 3.960 0.000 0.000 0.180 14 G HA3 -0.232 3.729 3.960 0.000 0.000 0.180 14 G C 0.962 175.949 174.900 0.146 0.000 1.004 14 G CA 0.203 45.381 45.100 0.130 0.000 0.670 14 G HN 0.455 nan 8.290 nan 0.000 0.496 15 N N 1.075 119.816 118.700 0.069 0.000 2.084 15 N HA -0.044 4.696 4.740 0.000 0.000 0.190 15 N C 2.359 177.879 175.510 0.016 0.000 1.030 15 N CA 2.051 55.082 53.050 -0.032 0.000 0.849 15 N CB -0.739 37.588 38.487 -0.266 0.000 1.012 15 N HN 0.533 nan 8.380 nan 0.000 0.423 16 G N 0.592 109.389 108.800 -0.005 0.000 2.402 16 G HA2 -0.252 3.709 3.960 0.000 0.000 0.216 16 G HA3 -0.252 3.709 3.960 0.000 0.000 0.216 16 G C 1.650 176.615 174.900 0.110 0.000 1.162 16 G CA 0.611 45.740 45.100 0.048 0.000 0.777 16 G HN 0.297 nan 8.290 nan 0.000 0.539 17 R N -0.954 119.617 120.500 0.118 0.000 2.096 17 R HA -0.115 4.225 4.340 0.000 0.000 0.235 17 R C 2.187 178.581 176.300 0.156 0.000 1.127 17 R CA 1.415 57.583 56.100 0.114 0.000 0.968 17 R CB -0.436 29.927 30.300 0.105 0.000 0.861 17 R HN 0.509 nan 8.270 nan 0.000 0.440 18 W N 0.528 121.838 121.300 0.016 0.000 2.379 18 W HA -0.103 4.557 4.660 0.000 0.000 0.307 18 W C 2.024 178.560 176.519 0.029 0.000 1.200 18 W CA 1.973 59.334 57.345 0.026 0.000 1.297 18 W CB -0.302 29.177 29.460 0.032 0.000 1.140 18 W HN 0.190 nan 8.180 nan 0.000 0.507 19 A N 1.132 124.193 122.820 0.402 0.000 1.930 19 A HA -0.224 4.096 4.320 0.000 0.000 0.217 19 A C 2.012 179.598 177.584 0.003 0.000 1.175 19 A CA 2.107 54.285 52.037 0.236 0.000 0.627 19 A CB -0.985 18.190 19.000 0.291 0.000 0.815 19 A HN 0.522 nan 8.150 nan 0.000 0.443 20 K N -0.661 119.749 120.400 0.017 0.000 2.097 20 K HA -0.069 4.251 4.320 0.000 0.000 0.205 20 K C 1.793 178.346 176.600 -0.079 0.000 1.050 20 K CA 1.459 57.734 56.287 -0.020 0.000 0.938 20 K CB -0.498 32.008 32.500 0.009 0.000 0.718 20 K HN 0.256 nan 8.250 nan 0.000 0.442 21 L N 1.928 123.080 121.223 -0.119 0.000 2.046 21 L HA -0.088 4.252 4.340 0.000 0.000 0.208 21 L C 1.642 178.368 176.870 -0.240 0.000 1.077 21 L CA 1.784 56.524 54.840 -0.167 0.000 0.747 21 L CB -0.249 41.691 42.059 -0.198 0.000 0.896 21 L HN 0.115 nan 8.230 nan 0.000 0.432 22 K N -0.331 119.853 120.400 -0.360 0.000 2.444 22 K HA 0.016 4.336 4.320 0.000 0.000 0.193 22 K C 0.601 177.059 176.600 -0.237 0.000 1.024 22 K CA 0.439 56.495 56.287 -0.385 0.000 1.077 22 K CB -0.611 31.498 32.500 -0.653 0.000 0.833 22 K HN 0.406 nan 8.250 nan 0.000 0.517 23 N N 1.561 120.162 118.700 -0.165 0.000 2.738 23 N HA -0.165 4.575 4.740 0.000 0.000 0.249 23 N C -1.217 174.224 175.510 -0.115 0.000 1.047 23 N CA 0.718 53.703 53.050 -0.109 0.000 0.707 23 N CB -0.625 37.802 38.487 -0.100 0.000 0.937 23 N HN 0.168 nan 8.380 nan 0.000 0.545 24 K N -0.381 119.958 120.400 -0.102 0.000 2.295 24 K HA 0.746 5.066 4.320 0.000 0.000 0.239 24 K C -0.127 176.493 176.600 0.033 0.000 0.991 24 K CA -0.434 55.800 56.287 -0.090 0.000 0.845 24 K CB 1.500 33.922 32.500 -0.131 0.000 1.197 24 K HN 0.191 nan 8.250 nan 0.000 0.441 25 A N 1.463 124.325 122.820 0.070 0.000 2.407 25 A HA 0.107 4.427 4.320 0.000 0.000 0.248 25 A C 1.216 178.923 177.584 0.206 0.000 1.082 25 A CA -0.173 51.939 52.037 0.125 0.000 0.785 25 A CB 0.279 19.353 19.000 0.124 0.000 1.020 25 A HN 0.706 nan 8.150 nan 0.000 0.489 26 R N 1.852 122.456 120.500 0.174 0.000 2.140 26 R HA -0.280 4.061 4.340 0.000 0.000 0.250 26 R C 2.230 178.678 176.300 0.247 0.000 1.150 26 R CA 1.788 58.002 56.100 0.189 0.000 0.966 26 R CB -1.260 29.165 30.300 0.209 0.000 0.869 26 R HN 0.870 nan 8.270 nan 0.000 0.445 27 A N 0.346 123.324 122.820 0.263 0.000 1.978 27 A HA -0.228 4.092 4.320 0.000 0.000 0.220 27 A C 2.068 179.788 177.584 0.226 0.000 1.170 27 A CA 1.365 53.556 52.037 0.256 0.000 0.636 27 A CB -0.715 18.399 19.000 0.189 0.000 0.810 27 A HN 0.422 nan 8.150 nan 0.000 0.448 28 Y N 0.456 120.841 120.300 0.142 0.000 2.200 28 Y HA -0.015 4.535 4.550 0.000 0.000 0.290 28 Y C 2.509 178.483 175.900 0.124 0.000 1.137 28 Y CA 1.365 59.554 58.100 0.149 0.000 1.163 28 Y CB -0.565 38.009 38.460 0.189 0.000 0.988 28 Y HN 0.270 nan 8.280 nan 0.000 0.518 29 G N -1.523 107.417 108.800 0.232 0.000 2.422 29 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 29 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 29 G C 1.423 176.183 174.900 -0.234 0.000 1.140 29 G CA 0.903 46.011 45.100 0.013 0.000 0.775 29 G HN 0.420 nan 8.290 nan 0.000 0.545 30 H N 0.161 119.242 119.070 0.018 0.000 2.403 30 H HA 0.053 4.609 4.556 0.000 0.000 0.298 30 H C 2.412 177.715 175.328 -0.042 0.000 1.059 30 H CA 1.354 57.403 56.048 0.001 0.000 1.363 30 H CB 0.031 29.810 29.762 0.028 0.000 1.410 30 H HN 0.387 nan 8.280 nan 0.000 0.528 31 K N 1.093 121.499 120.400 0.011 0.000 2.057 31 K HA -0.129 4.192 4.320 0.000 0.000 0.207 31 K C 1.985 178.483 176.600 -0.170 0.000 1.049 31 K CA 1.042 57.283 56.287 -0.076 0.000 0.931 31 K CB 0.264 32.666 32.500 -0.164 0.000 0.714 31 K HN -0.028 nan 8.250 nan 0.000 0.440 32 K N -0.020 120.186 120.400 -0.323 0.000 2.097 32 K HA -0.076 4.244 4.320 0.000 0.000 0.206 32 K C 2.180 178.597 176.600 -0.306 0.000 1.049 32 K CA 1.432 57.474 56.287 -0.408 0.000 0.933 32 K CB -0.632 31.424 32.500 -0.739 0.000 0.717 32 K HN 0.389 nan 8.250 nan 0.000 0.442 33 G N 0.918 109.598 108.800 -0.200 0.000 2.422 33 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 33 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 33 G C 1.683 176.681 174.900 0.163 0.000 1.146 33 G CA 0.685 45.804 45.100 0.032 0.000 0.769 33 G HN 0.135 nan 8.290 nan 0.000 0.547 34 V N 0.560 120.543 119.914 0.115 0.000 2.427 34 V HA -0.110 4.010 4.120 0.000 0.000 0.248 34 V C 2.678 178.842 176.094 0.116 0.000 1.051 34 V CA 2.106 64.510 62.300 0.174 0.000 1.048 34 V CB -0.230 31.712 31.823 0.197 0.000 0.666 34 V HN 0.428 nan 8.190 nan 0.000 0.456 35 K N -0.265 120.132 120.400 -0.005 0.000 2.097 35 K HA -0.172 4.148 4.320 0.000 0.000 0.205 35 K C 2.144 178.692 176.600 -0.086 0.000 1.050 35 K CA 1.863 58.119 56.287 -0.051 0.000 0.938 35 K CB -0.199 32.234 32.500 -0.112 0.000 0.718 35 K HN 0.488 nan 8.250 nan 0.000 0.442 36 T N 2.242 116.679 114.554 -0.194 0.000 2.708 36 T HA -0.155 4.195 4.350 0.000 0.000 0.266 36 T C 1.754 176.397 174.700 -0.095 0.000 1.037 36 T CA 1.288 63.167 62.100 -0.368 0.000 1.146 36 T CB -0.196 68.071 68.868 -1.001 0.000 0.865 36 T HN 0.256 nan 8.240 nan 0.000 0.435 37 L N 0.888 122.238 121.223 0.213 0.000 2.012 37 L HA -0.176 4.164 4.340 0.000 0.000 0.210 37 L C 2.572 179.597 176.870 0.259 0.000 1.073 37 L CA 1.856 56.956 54.840 0.433 0.000 0.748 37 L CB -0.314 41.994 42.059 0.414 0.000 0.891 37 L HN 0.185 nan 8.230 nan 0.000 0.431 38 K N -0.306 120.199 120.400 0.175 0.000 2.009 38 K HA -0.237 4.083 4.320 0.000 0.000 0.210 38 K C 1.709 178.351 176.600 0.071 0.000 1.049 38 K CA 2.143 58.490 56.287 0.100 0.000 0.929 38 K CB -0.155 32.372 32.500 0.045 0.000 0.714 38 K HN 0.364 nan 8.250 nan 0.000 0.440 39 D N 0.680 121.104 120.400 0.040 0.000 2.117 39 D HA -0.154 4.487 4.640 0.000 0.000 0.197 39 D C 1.894 178.257 176.300 0.105 0.000 0.987 39 D CA 0.960 54.980 54.000 0.035 0.000 0.829 39 D CB -0.077 40.702 40.800 -0.035 0.000 0.961 39 D HN 0.224 nan 8.370 nan 0.000 0.460 40 I N 0.990 121.634 120.570 0.124 0.000 2.315 40 I HA -0.153 4.017 4.170 0.000 0.000 0.248 40 I C 2.213 178.502 176.117 0.285 0.000 1.117 40 I CA 0.997 62.424 61.300 0.212 0.000 1.404 40 I CB -1.270 36.905 38.000 0.292 0.000 1.071 40 I HN -0.015 nan 8.210 nan 0.000 0.419 41 T N 1.581 116.289 114.554 0.256 0.000 2.674 41 T HA -0.097 4.253 4.350 0.000 0.000 0.265 41 T C 2.101 176.873 174.700 0.120 0.000 1.039 41 T CA 1.291 63.556 62.100 0.275 0.000 1.150 41 T CB -0.212 68.812 68.868 0.260 0.000 0.864 41 T HN 0.208 nan 8.240 nan 0.000 0.427 42 I N -0.595 120.016 120.570 0.070 0.000 2.226 42 I HA -0.183 3.987 4.170 0.000 0.000 0.245 42 I C 2.340 178.440 176.117 -0.028 0.000 1.100 42 I CA 1.340 62.624 61.300 -0.026 0.000 1.374 42 I CB -0.310 37.681 38.000 -0.015 0.000 1.057 42 I HN 0.381 nan 8.210 nan 0.000 0.413 43 W N 1.189 122.460 121.300 -0.049 0.000 2.335 43 W HA -0.286 4.374 4.660 0.000 0.000 0.311 43 W C 2.678 179.214 176.519 0.028 0.000 1.213 43 W CA 1.719 59.083 57.345 0.032 0.000 1.274 43 W CB -0.349 29.108 29.460 -0.006 0.000 1.148 43 W HN 0.140 nan 8.180 nan 0.000 0.498 44 C N 0.267 119.694 119.300 0.212 0.000 2.429 44 C HA -0.115 4.345 4.460 0.000 0.000 0.277 44 C C 3.032 177.627 174.990 -0.658 0.000 1.262 44 C CA 1.571 60.565 59.018 -0.040 0.000 1.733 44 C CB -1.738 26.076 27.740 0.124 0.000 2.010 44 C HN 0.509 nan 8.230 nan 0.000 0.483 45 A N 1.007 123.209 122.820 -1.030 0.000 1.898 45 A HA -0.199 4.121 4.320 0.000 0.000 0.216 45 A C 1.840 179.090 177.584 -0.557 0.000 1.181 45 A CA 1.868 53.235 52.037 -1.117 0.000 0.620 45 A CB -0.831 17.687 19.000 -0.803 0.000 0.819 45 A HN 0.784 nan 8.150 nan 0.000 0.442 46 N N -1.140 117.271 118.700 -0.482 0.000 2.381 46 N HA -0.103 4.638 4.740 0.000 0.000 0.182 46 N C 0.930 176.014 175.510 -0.709 0.000 1.025 46 N CA 0.729 53.468 53.050 -0.518 0.000 0.888 46 N CB -0.142 38.035 38.487 -0.517 0.000 0.965 46 N HN 0.566 nan 8.380 nan 0.000 0.438 47 H N 0.613 119.306 119.070 -0.630 0.000 2.517 47 H HA 0.164 4.720 4.556 0.000 0.000 0.282 47 H C 0.084 175.219 175.328 -0.322 0.000 1.023 47 H CA 0.352 56.045 56.048 -0.591 0.000 1.169 47 H CB 0.544 29.647 29.762 -1.099 0.000 1.454 47 H HN 0.020 nan 8.280 nan 0.000 0.556 48 K N -0.137 120.127 120.400 -0.228 0.000 3.129 48 K HA -0.178 4.142 4.320 0.000 0.000 0.273 48 K C -0.130 176.480 176.600 0.017 0.000 1.123 48 K CA 0.140 56.368 56.287 -0.098 0.000 0.800 48 K CB -2.283 30.174 32.500 -0.073 0.000 1.238 48 K HN 0.199 nan 8.250 nan 0.000 0.492 49 L N 0.837 122.084 121.223 0.041 0.000 2.464 49 L HA 0.081 4.421 4.340 0.000 0.000 0.264 49 L C 2.223 179.278 176.870 0.308 0.000 1.199 49 L CA 0.730 55.681 54.840 0.186 0.000 0.818 49 L CB 0.386 42.603 42.059 0.263 0.000 1.102 49 L HN 0.261 nan 8.230 nan 0.000 0.473 50 E N -0.010 120.330 120.200 0.233 0.000 2.190 50 E HA 0.028 4.378 4.350 0.000 0.000 0.191 50 E C -0.377 176.266 176.600 0.071 0.000 0.978 50 E CA 0.246 56.748 56.400 0.170 0.000 0.839 50 E CB 0.495 30.238 29.700 0.073 0.000 0.787 50 E HN 0.558 nan 8.360 nan 0.000 0.473 51 C N 0.267 119.596 119.300 0.049 0.000 2.985 51 C HA 0.593 5.053 4.460 0.000 0.000 0.332 51 C C -2.070 172.924 174.990 0.006 0.000 1.164 51 C CA -0.984 57.898 59.018 -0.227 0.000 1.347 51 C CB 1.052 28.440 27.740 -0.587 0.000 1.764 51 C HN 0.380 nan 8.230 nan 0.000 0.489 52 L N 4.653 125.865 121.223 -0.019 0.000 2.406 52 L HA 0.745 5.085 4.340 0.000 0.000 0.272 52 L C -0.350 176.601 176.870 0.136 0.000 0.980 52 L CA 0.402 55.370 54.840 0.214 0.000 0.831 52 L CB 2.087 44.396 42.059 0.415 0.000 1.253 52 L HN 0.784 nan 8.230 nan 0.000 0.406 53 T N 6.296 120.986 114.554 0.227 0.000 2.779 53 T HA 0.637 4.987 4.350 0.000 0.000 0.280 53 T C -0.464 174.374 174.700 0.230 0.000 0.987 53 T CA -0.282 61.941 62.100 0.203 0.000 0.966 53 T CB 0.872 69.886 68.868 0.243 0.000 0.933 53 T HN 0.439 nan 8.240 nan 0.000 0.442 54 L N 3.481 124.795 121.223 0.152 0.000 2.329 54 L HA 0.631 4.972 4.340 0.000 0.000 0.279 54 L C -0.867 175.983 176.870 -0.033 0.000 1.014 54 L CA -1.117 53.737 54.840 0.022 0.000 0.814 54 L CB 1.259 43.310 42.059 -0.013 0.000 1.257 54 L HN 0.562 nan 8.230 nan 0.000 0.424 73 M N 0.375 119.985 119.600 0.016 0.000 2.388 73 M HA -0.022 4.458 4.480 0.000 0.000 0.265 73 M C 1.981 178.283 176.300 0.003 0.000 1.088 73 M CA 1.240 56.557 55.300 0.029 0.000 1.134 73 M CB -0.569 32.071 32.600 0.068 0.000 1.384 73 M HN 0.207 nan 8.290 nan 0.000 0.447 74 K N 1.231 121.633 120.400 0.004 0.000 2.000 74 K HA -0.189 4.131 4.320 0.000 0.000 0.218 74 K C 1.948 178.553 176.600 0.007 0.000 1.053 74 K CA 1.875 58.166 56.287 0.007 0.000 0.946 74 K CB -0.098 32.408 32.500 0.010 0.000 0.723 74 K HN 0.212 nan 8.250 nan 0.000 0.446 75 M N 0.419 120.017 119.600 -0.004 0.000 2.149 75 M HA -0.182 4.298 4.480 0.000 0.000 0.261 75 M C 2.277 178.602 176.300 0.041 0.000 1.064 75 M CA 1.048 56.355 55.300 0.011 0.000 1.102 75 M CB -0.332 32.248 32.600 -0.034 0.000 1.369 75 M HN 0.272 nan 8.290 nan 0.000 0.408 76 L N 1.451 122.676 121.223 0.003 0.000 2.027 76 L HA -0.201 4.139 4.340 0.000 0.000 0.206 76 L C 2.452 179.345 176.870 0.038 0.000 1.074 76 L CA 1.972 56.816 54.840 0.006 0.000 0.745 76 L CB -0.655 41.366 42.059 -0.063 0.000 0.898 76 L HN 0.267 nan 8.230 nan 0.000 0.433 77 K N -0.553 119.846 120.400 -0.002 0.000 2.097 77 K HA -0.263 4.058 4.320 0.000 0.000 0.206 77 K C 2.224 178.831 176.600 0.011 0.000 1.049 77 K CA 1.792 58.072 56.287 -0.011 0.000 0.933 77 K CB -0.521 31.966 32.500 -0.021 0.000 0.717 77 K HN 0.250 nan 8.250 nan 0.000 0.442 78 K N 0.796 121.215 120.400 0.030 0.000 2.002 78 K HA -0.238 4.082 4.320 0.000 0.000 0.209 78 K C 2.247 178.864 176.600 0.029 0.000 1.048 78 K CA 1.481 57.783 56.287 0.026 0.000 0.930 78 K CB -0.443 32.079 32.500 0.037 0.000 0.714 78 K HN 0.303 nan 8.250 nan 0.000 0.438 79 Y N 1.134 121.419 120.300 -0.025 0.000 2.114 79 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 79 Y C 1.607 177.491 175.900 -0.025 0.000 1.165 79 Y CA 1.932 60.025 58.100 -0.013 0.000 1.148 79 Y CB -0.217 38.241 38.460 -0.002 0.000 0.972 79 Y HN 0.038 nan 8.280 nan 0.000 0.504 80 L N 0.401 121.658 121.223 0.057 0.000 2.083 80 L HA -0.216 4.124 4.340 0.000 0.000 0.209 80 L C 2.663 179.439 176.870 -0.158 0.000 1.083 80 L CA 1.874 56.658 54.840 -0.092 0.000 0.752 80 L CB -0.573 41.446 42.059 -0.066 0.000 0.899 80 L HN 0.218 nan 8.230 nan 0.000 0.433 81 K N 0.138 120.477 120.400 -0.102 0.000 1.980 81 K HA -0.169 4.151 4.320 0.000 0.000 0.208 81 K C 1.739 178.278 176.600 -0.102 0.000 1.043 81 K CA 1.672 57.908 56.287 -0.084 0.000 0.938 81 K CB -0.016 32.454 32.500 -0.050 0.000 0.724 81 K HN 0.159 nan 8.250 nan 0.000 0.438 82 D N 0.853 121.184 120.400 -0.115 0.000 2.144 82 D HA -0.135 4.505 4.640 0.000 0.000 0.199 82 D C 1.623 177.824 176.300 -0.165 0.000 0.984 82 D CA 1.044 54.973 54.000 -0.119 0.000 0.834 82 D CB 0.040 40.780 40.800 -0.101 0.000 0.955 82 D HN 0.274 nan 8.370 nan 0.000 0.465 83 E N 0.363 120.385 120.200 -0.296 0.000 2.478 83 E HA -0.021 4.329 4.350 0.000 0.000 0.194 83 E C 1.864 178.433 176.600 -0.052 0.000 1.045 83 E CA -0.112 56.110 56.400 -0.296 0.000 0.868 83 E CB 0.186 29.468 29.700 -0.695 0.000 0.885 83 E HN 0.333 nan 8.360 nan 0.000 0.505 84 R N 0.922 121.396 120.500 -0.044 0.000 2.113 84 R HA -0.198 4.143 4.340 0.000 0.000 0.244 84 R C 2.290 178.662 176.300 0.120 0.000 1.142 84 R CA 2.110 58.236 56.100 0.044 0.000 0.953 84 R CB -0.447 29.832 30.300 -0.034 0.000 0.860 84 R HN 0.021 nan 8.270 nan 0.000 0.438 85 S N -0.703 115.023 115.700 0.043 0.000 2.400 85 S HA -0.143 4.327 4.470 0.000 0.000 0.232 85 S C 1.822 176.445 174.600 0.038 0.000 1.025 85 S CA 1.877 60.105 58.200 0.046 0.000 0.993 85 S CB -0.487 62.718 63.200 0.008 0.000 0.808 85 S HN 0.760 nan 8.310 nan 0.000 0.478 86 T N -1.562 112.983 114.554 -0.015 0.000 2.867 86 T HA -0.057 4.293 4.350 0.000 0.000 0.268 86 T C 1.505 176.146 174.700 -0.099 0.000 1.057 86 T CA 1.119 63.162 62.100 -0.095 0.000 1.136 86 T CB -0.728 68.022 68.868 -0.197 0.000 0.874 86 T HN 0.521 nan 8.240 nan 0.000 0.466 87 Y N 1.563 121.860 120.300 -0.005 0.000 2.163 87 Y HA 0.161 4.711 4.550 0.000 0.000 0.288 87 Y C 2.429 178.338 175.900 0.016 0.000 1.136 87 Y CA 0.848 58.970 58.100 0.037 0.000 1.147 87 Y CB -0.448 38.070 38.460 0.095 0.000 0.987 87 Y HN 0.138 nan 8.280 nan 0.000 0.509 88 L N -0.511 120.877 121.223 0.276 0.000 2.109 88 L HA -0.184 4.156 4.340 0.000 0.000 0.207 88 L C 1.454 178.390 176.870 0.110 0.000 1.086 88 L CA 1.101 56.126 54.840 0.308 0.000 0.760 88 L CB -0.405 41.824 42.059 0.284 0.000 0.910 88 L HN 0.185 nan 8.230 nan 0.000 0.437 89 D N -0.230 120.193 120.400 0.039 0.000 2.347 89 D HA -0.073 4.568 4.640 0.000 0.000 0.215 89 D C 1.081 177.326 176.300 -0.092 0.000 0.976 89 D CA 0.771 54.762 54.000 -0.015 0.000 0.884 89 D CB -0.035 40.756 40.800 -0.015 0.000 0.915 89 D HN 0.386 nan 8.370 nan 0.000 0.526 90 N N 0.418 119.021 118.700 -0.161 0.000 2.238 90 N HA 0.007 4.747 4.740 0.000 0.000 0.235 90 N C -0.491 174.817 175.510 -0.337 0.000 1.209 90 N CA -0.151 52.780 53.050 -0.198 0.000 0.879 90 N CB 0.745 39.145 38.487 -0.147 0.000 1.136 90 N HN -0.110 nan 8.380 nan 0.000 0.517 91 N N 0.828 119.098 118.700 -0.717 0.000 2.735 91 N HA -0.162 4.579 4.740 0.000 0.000 0.248 91 N C -1.088 173.957 175.510 -0.776 0.000 1.083 91 N CA 0.589 52.859 53.050 -1.299 0.000 0.703 91 N CB -1.339 36.829 38.487 -0.532 0.000 1.005 91 N HN 0.416 nan 8.380 nan 0.000 0.550 92 I N 0.491 120.787 120.570 -0.456 0.000 2.307 92 I HA 0.161 4.331 4.170 0.000 0.000 0.289 92 I C 0.990 177.329 176.117 0.371 0.000 1.021 92 I CA -0.654 60.727 61.300 0.134 0.000 1.224 92 I CB 1.024 39.196 38.000 0.287 0.000 1.376 92 I HN 0.104 nan 8.210 nan 0.000 0.470 93 R N 5.855 126.544 120.500 0.316 0.000 2.491 93 R HA 0.220 4.561 4.340 0.000 0.000 0.283 93 R C -1.166 175.269 176.300 0.226 0.000 1.072 93 R CA -0.141 56.135 56.100 0.293 0.000 1.048 93 R CB 0.621 30.995 30.300 0.123 0.000 0.983 93 R HN 0.461 nan 8.270 nan 0.000 0.450 94 F N 4.185 124.152 119.950 0.028 0.000 2.458 94 F HA 0.476 5.003 4.527 0.000 0.000 0.336 94 F C -0.684 175.073 175.800 -0.072 0.000 1.114 94 F CA -0.873 57.081 58.000 -0.076 0.000 0.987 94 F CB 1.126 39.890 39.000 -0.393 0.000 1.130 94 F HN 0.539 nan 8.300 nan 0.000 0.458 95 R N 4.428 124.328 120.500 -0.998 0.000 2.673 95 R HA 0.830 5.170 4.340 0.000 0.000 0.281 95 R C -1.867 173.855 176.300 -0.963 0.000 0.991 95 R CA -0.745 54.869 56.100 -0.811 0.000 0.896 95 R CB 1.740 31.809 30.300 -0.384 0.000 1.201 95 R HN 0.840 nan 8.270 nan 0.000 0.457 96 A N 5.001 127.437 122.820 -0.641 0.000 2.325 96 A HA 0.719 5.039 4.320 0.000 0.000 0.333 96 A C -0.380 177.137 177.584 -0.112 0.000 1.155 96 A CA -0.899 50.954 52.037 -0.306 0.000 0.814 96 A CB 0.619 19.569 19.000 -0.084 0.000 1.206 96 A HN 0.764 nan 8.150 nan 0.000 0.482 97 I N -1.441 119.120 120.570 -0.015 0.000 3.002 97 I HA 0.979 5.149 4.170 0.000 0.000 0.310 97 I C 0.231 176.490 176.117 0.235 0.000 1.087 97 I CA -0.492 60.849 61.300 0.068 0.000 1.017 97 I CB 2.197 40.193 38.000 -0.005 0.000 1.226 97 I HN 1.510 nan 8.210 nan 0.000 0.443 98 G N 2.486 111.485 108.800 0.332 0.000 2.384 98 G HA2 -0.084 3.876 3.960 0.000 0.000 0.668 98 G HA3 -0.084 3.876 3.960 0.000 0.000 0.668 98 G C -1.685 173.302 174.900 0.145 0.000 1.280 98 G CA -0.523 44.781 45.100 0.340 0.000 0.992 98 G HN 0.943 nan 8.290 nan 0.000 0.512 99 D N 0.853 121.280 120.400 0.045 0.000 2.453 99 D HA 0.401 5.041 4.640 0.000 0.000 0.223 99 D C 1.901 178.169 176.300 -0.054 0.000 1.183 99 D CA -0.337 53.644 54.000 -0.031 0.000 0.933 99 D CB 0.148 40.887 40.800 -0.101 0.000 1.038 99 D HN 0.391 nan 8.370 nan 0.000 0.513 100 L N 2.264 123.536 121.223 0.080 0.000 2.291 100 L HA -0.031 4.310 4.340 0.000 0.000 0.214 100 L C 1.883 178.842 176.870 0.148 0.000 1.120 100 L CA 0.594 55.579 54.840 0.242 0.000 0.799 100 L CB -0.097 42.117 42.059 0.259 0.000 0.925 100 L HN 0.385 nan 8.230 nan 0.000 0.446 101 E N 0.593 120.812 120.200 0.032 0.000 2.204 101 E HA -0.133 4.217 4.350 0.000 0.000 0.194 101 E C 1.991 178.568 176.600 -0.037 0.000 0.989 101 E CA 0.894 57.304 56.400 0.016 0.000 0.824 101 E CB -0.166 29.531 29.700 -0.005 0.000 0.756 101 E HN 0.520 nan 8.360 nan 0.000 0.477 102 G N 0.363 109.062 108.800 -0.167 0.000 2.990 102 G HA2 -0.032 3.928 3.960 0.000 0.000 0.206 102 G HA3 -0.032 3.928 3.960 0.000 0.000 0.206 102 G C -0.025 174.691 174.900 -0.307 0.000 1.169 102 G CA 0.025 44.971 45.100 -0.257 0.000 0.819 102 G HN -0.044 nan 8.290 nan 0.000 0.517 103 F N 0.127 120.087 119.950 0.017 0.000 2.541 103 F HA 0.520 5.047 4.527 0.000 0.000 0.331 103 F C 1.000 176.809 175.800 0.016 0.000 1.057 103 F CA -1.585 56.427 58.000 0.019 0.000 0.975 103 F CB 1.417 40.434 39.000 0.028 0.000 1.246 103 F HN -0.010 nan 8.300 nan 0.000 0.484 104 S N 0.541 116.397 115.700 0.260 0.000 2.589 104 S HA 0.138 4.608 4.470 0.000 0.000 0.265 104 S C 1.174 175.840 174.600 0.109 0.000 1.342 104 S CA -0.494 57.786 58.200 0.133 0.000 1.005 104 S CB 1.009 64.266 63.200 0.094 0.000 0.909 104 S HN 0.682 nan 8.310 nan 0.000 0.555 105 K N 0.919 121.361 120.400 0.069 0.000 2.009 105 K HA -0.174 4.146 4.320 0.000 0.000 0.210 105 K C 2.183 178.805 176.600 0.038 0.000 1.049 105 K CA 2.207 58.525 56.287 0.051 0.000 0.929 105 K CB -0.605 31.916 32.500 0.035 0.000 0.714 105 K HN 0.833 nan 8.250 nan 0.000 0.440 106 E N -0.374 119.843 120.200 0.029 0.000 2.038 106 E HA -0.222 4.128 4.350 0.000 0.000 0.195 106 E C 1.931 178.526 176.600 -0.007 0.000 1.000 106 E CA 1.475 57.882 56.400 0.011 0.000 0.803 106 E CB -0.188 29.517 29.700 0.009 0.000 0.750 106 E HN 0.246 nan 8.360 nan 0.000 0.448 107 L N 1.407 122.621 121.223 -0.014 0.000 2.056 107 L HA -0.136 4.204 4.340 0.000 0.000 0.207 107 L C 2.499 179.302 176.870 -0.110 0.000 1.078 107 L CA 1.821 56.607 54.840 -0.090 0.000 0.749 107 L CB -0.566 41.409 42.059 -0.141 0.000 0.901 107 L HN 0.029 nan 8.230 nan 0.000 0.433 108 R N -0.737 119.754 120.500 -0.015 0.000 2.096 108 R HA -0.175 4.165 4.340 0.000 0.000 0.235 108 R C 1.753 178.065 176.300 0.019 0.000 1.127 108 R CA 1.817 57.938 56.100 0.036 0.000 0.968 108 R CB -0.211 30.165 30.300 0.126 0.000 0.861 108 R HN 0.411 nan 8.270 nan 0.000 0.440 109 D N -0.789 119.618 120.400 0.012 0.000 2.149 109 D HA -0.074 4.566 4.640 0.000 0.000 0.201 109 D C 1.649 177.948 176.300 -0.002 0.000 0.972 109 D CA 1.444 55.450 54.000 0.010 0.000 0.835 109 D CB -0.208 40.598 40.800 0.010 0.000 0.966 109 D HN 0.225 nan 8.370 nan 0.000 0.476 110 T N 0.837 115.377 114.554 -0.023 0.000 2.821 110 T HA -0.024 4.326 4.350 0.000 0.000 0.267 110 T C 2.198 176.880 174.700 -0.031 0.000 1.046 110 T CA 0.441 62.519 62.100 -0.037 0.000 1.139 110 T CB -0.039 68.795 68.868 -0.057 0.000 0.871 110 T HN 0.139 nan 8.240 nan 0.000 0.454 111 I N 0.848 121.410 120.570 -0.015 0.000 2.142 111 I HA -0.128 4.042 4.170 0.000 0.000 0.240 111 I C 2.220 178.423 176.117 0.143 0.000 1.078 111 I CA 1.230 62.581 61.300 0.085 0.000 1.343 111 I CB -0.389 37.644 38.000 0.055 0.000 1.046 111 I HN 0.186 nan 8.210 nan 0.000 0.405 112 L N 0.018 121.286 121.223 0.076 0.000 2.083 112 L HA -0.254 4.086 4.340 0.000 0.000 0.209 112 L C 2.634 179.537 176.870 0.055 0.000 1.083 112 L CA 1.370 56.248 54.840 0.064 0.000 0.752 112 L CB -0.661 41.422 42.059 0.041 0.000 0.899 112 L HN 0.401 nan 8.230 nan 0.000 0.433 113 Q N 0.135 119.955 119.800 0.034 0.000 2.123 113 Q HA -0.213 4.127 4.340 0.000 0.000 0.199 113 Q C 2.264 178.275 176.000 0.019 0.000 0.966 113 Q CA 1.150 56.963 55.803 0.016 0.000 0.845 113 Q CB 0.067 28.803 28.738 -0.004 0.000 0.907 113 Q HN 0.375 nan 8.270 nan 0.000 0.439 114 L N 1.198 122.429 121.223 0.014 0.000 2.093 114 L HA -0.120 4.220 4.340 0.000 0.000 0.208 114 L C 1.749 178.698 176.870 0.131 0.000 1.085 114 L CA 1.750 56.567 54.840 -0.038 0.000 0.755 114 L CB -0.277 41.570 42.059 -0.354 0.000 0.904 114 L HN 0.188 nan 8.230 nan 0.000 0.435 115 E N -0.507 119.843 120.200 0.250 0.000 2.051 115 E HA -0.217 4.133 4.350 0.000 0.000 0.192 115 E C 1.819 178.462 176.600 0.073 0.000 0.991 115 E CA 1.303 57.800 56.400 0.161 0.000 0.799 115 E CB -0.300 29.434 29.700 0.057 0.000 0.748 115 E HN 0.549 nan 8.360 nan 0.000 0.449 116 N N 1.283 120.014 118.700 0.052 0.000 2.166 116 N HA -0.143 4.597 4.740 0.000 0.000 0.186 116 N C 1.306 176.836 175.510 0.034 0.000 1.019 116 N CA 1.074 54.141 53.050 0.029 0.000 0.856 116 N CB -0.274 38.223 38.487 0.015 0.000 0.993 116 N HN 0.146 nan 8.380 nan 0.000 0.426 117 D N -0.495 119.930 120.400 0.041 0.000 2.264 117 D HA -0.051 4.589 4.640 0.000 0.000 0.208 117 D C 1.428 177.776 176.300 0.079 0.000 0.966 117 D CA 1.063 55.095 54.000 0.053 0.000 0.864 117 D CB -0.045 40.782 40.800 0.044 0.000 0.933 117 D HN 0.450 nan 8.370 nan 0.000 0.499 118 T N -2.793 111.788 114.554 0.044 0.000 3.091 118 T HA 0.125 4.475 4.350 0.000 0.000 0.277 118 T C 1.449 176.037 174.700 -0.187 0.000 0.996 118 T CA -0.560 61.485 62.100 -0.092 0.000 0.897 118 T CB 0.157 69.162 68.868 0.228 0.000 1.109 118 T HN 0.120 nan 8.240 nan 0.000 0.534 119 R N 1.557 122.033 120.500 -0.040 0.000 2.200 119 R HA -0.144 4.196 4.340 0.000 0.000 0.234 119 R C 1.902 178.167 176.300 -0.058 0.000 1.127 119 R CA 1.872 57.956 56.100 -0.028 0.000 0.989 119 R CB -1.202 29.102 30.300 0.006 0.000 0.869 119 R HN 0.763 nan 8.270 nan 0.000 0.459 120 H N -1.536 117.372 119.070 -0.271 0.000 2.551 120 H HA 0.170 4.726 4.556 0.000 0.000 0.266 120 H C -0.298 174.926 175.328 -0.174 0.000 0.977 120 H CA -0.487 55.418 56.048 -0.239 0.000 1.163 120 H CB -0.041 29.550 29.762 -0.285 0.000 1.381 120 H HN -0.020 nan 8.280 nan 0.000 0.581 121 F N 1.738 121.515 119.950 -0.289 0.000 2.438 121 F HA 0.257 4.785 4.527 0.000 0.000 0.356 121 F C 1.144 176.915 175.800 -0.048 0.000 1.099 121 F CA -0.693 57.208 58.000 -0.165 0.000 1.185 121 F CB 1.450 40.355 39.000 -0.158 0.000 1.115 121 F HN 0.072 nan 8.300 nan 0.000 0.526 122 K N 1.255 121.763 120.400 0.181 0.000 2.438 122 K HA 0.168 4.488 4.320 0.000 0.000 0.205 122 K C 0.560 177.219 176.600 0.098 0.000 1.033 122 K CA 0.331 56.683 56.287 0.108 0.000 1.089 122 K CB 0.105 32.653 32.500 0.080 0.000 0.857 122 K HN 0.443 nan 8.250 nan 0.000 0.522 123 D N -0.799 119.676 120.400 0.125 0.000 2.431 123 D HA 0.035 4.675 4.640 0.000 0.000 0.235 123 D C -0.403 176.001 176.300 0.174 0.000 0.980 123 D CA 0.493 54.566 54.000 0.121 0.000 0.912 123 D CB 0.444 41.307 40.800 0.106 0.000 1.056 123 D HN 0.108 nan 8.370 nan 0.000 0.494 124 F N 1.170 121.133 119.950 0.022 0.000 2.556 124 F HA 0.411 4.939 4.527 0.000 0.000 0.314 124 F C -1.119 174.709 175.800 0.047 0.000 1.106 124 F CA -0.423 57.588 58.000 0.019 0.000 0.911 124 F CB 2.209 41.210 39.000 0.002 0.000 1.190 124 F HN -0.407 nan 8.300 nan 0.000 0.448 125 T N 5.507 119.522 114.554 -0.899 0.000 2.824 125 T HA 0.270 4.620 4.350 0.000 0.000 0.282 125 T C -1.282 172.846 174.700 -0.954 0.000 0.993 125 T CA -0.570 61.123 62.100 -0.679 0.000 0.967 125 T CB 1.531 70.181 68.868 -0.364 0.000 0.960 125 T HN 0.667 nan 8.240 nan 0.000 0.441 126 Q N 2.987 122.503 119.800 -0.475 0.000 2.290 126 Q HA 0.555 4.895 4.340 0.000 0.000 0.259 126 Q C -1.443 174.524 176.000 -0.054 0.000 0.941 126 Q CA -0.568 55.156 55.803 -0.132 0.000 0.912 126 Q CB 1.108 30.018 28.738 0.287 0.000 1.244 126 Q HN 0.451 nan 8.270 nan 0.000 0.441 127 V N 5.999 125.874 119.914 -0.065 0.000 2.384 127 V HA 0.386 4.507 4.120 0.000 0.000 0.287 127 V C -0.137 175.954 176.094 -0.004 0.000 1.020 127 V CA -0.644 61.585 62.300 -0.117 0.000 0.850 127 V CB 1.498 33.249 31.823 -0.119 0.000 0.987 127 V HN 0.740 nan 8.190 nan 0.000 0.436 128 L N 4.424 125.638 121.223 -0.014 0.000 2.272 128 L HA 0.688 5.028 4.340 0.000 0.000 0.289 128 L C 0.489 177.399 176.870 0.067 0.000 1.032 128 L CA -0.526 54.371 54.840 0.094 0.000 0.810 128 L CB 1.672 43.874 42.059 0.239 0.000 1.205 128 L HN 0.727 nan 8.230 nan 0.000 0.422 129 A N 6.328 129.206 122.820 0.097 0.000 2.302 129 A HA 0.657 4.978 4.320 0.000 0.000 0.295 129 A C -0.480 177.261 177.584 0.262 0.000 1.235 129 A CA -0.284 51.833 52.037 0.134 0.000 0.876 129 A CB 0.066 19.116 19.000 0.083 0.000 1.133 129 A HN 0.681 nan 8.150 nan 0.000 0.533 130 L N 2.650 124.060 121.223 0.312 0.000 2.356 130 L HA 0.370 4.710 4.340 0.000 0.000 0.277 130 L C 0.475 177.587 176.870 0.403 0.000 0.996 130 L CA -0.862 54.214 54.840 0.393 0.000 0.822 130 L CB 1.434 43.748 42.059 0.424 0.000 1.256 130 L HN 0.876 nan 8.230 nan 0.000 0.413 131 N N 2.022 120.881 118.700 0.265 0.000 2.714 131 N HA -0.309 4.431 4.740 0.000 0.000 0.252 131 N C -1.195 174.382 175.510 0.111 0.000 1.014 131 N CA 0.807 53.868 53.050 0.017 0.000 0.735 131 N CB -1.001 37.245 38.487 -0.402 0.000 0.924 131 N HN 0.561 nan 8.380 nan 0.000 0.540 132 Y N -0.513 119.874 120.300 0.144 0.000 2.387 132 Y HA 0.658 5.208 4.550 0.000 0.000 0.336 132 Y C 0.648 176.647 175.900 0.164 0.000 1.067 132 Y CA 0.112 58.303 58.100 0.151 0.000 1.114 132 Y CB 1.617 40.199 38.460 0.203 0.000 1.208 132 Y HN 0.184 nan 8.280 nan 0.000 0.458 133 G N 2.290 110.615 108.800 -0.792 0.000 2.753 133 G HA2 0.320 4.280 3.960 0.000 0.000 0.297 133 G HA3 0.320 4.280 3.960 0.000 0.000 0.297 133 G C -0.401 173.981 174.900 -0.863 0.000 1.430 133 G CA -0.539 44.242 45.100 -0.531 0.000 1.040 133 G HN 0.663 nan 8.290 nan 0.000 0.530 134 S N 0.705 116.124 115.700 -0.468 0.000 2.368 134 S HA -0.110 4.360 4.470 0.000 0.000 0.225 134 S C 2.341 176.791 174.600 -0.250 0.000 1.030 134 S CA 1.255 59.288 58.200 -0.280 0.000 0.999 134 S CB -0.111 63.060 63.200 -0.049 0.000 0.844 134 S HN 0.649 nan 8.310 nan 0.000 0.459 135 K N 1.262 121.539 120.400 -0.205 0.000 2.057 135 K HA -0.123 4.198 4.320 0.000 0.000 0.207 135 K C 2.047 178.505 176.600 -0.237 0.000 1.049 135 K CA 1.537 57.706 56.287 -0.196 0.000 0.931 135 K CB -0.304 32.110 32.500 -0.144 0.000 0.714 135 K HN 0.299 nan 8.250 nan 0.000 0.440 136 N N 1.375 119.927 118.700 -0.246 0.000 2.188 136 N HA -0.203 4.537 4.740 0.000 0.000 0.184 136 N C 1.773 177.141 175.510 -0.237 0.000 1.018 136 N CA 1.236 54.150 53.050 -0.227 0.000 0.858 136 N CB 0.099 38.456 38.487 -0.217 0.000 0.989 136 N HN 0.226 nan 8.380 nan 0.000 0.426 137 E N 0.025 120.046 120.200 -0.299 0.000 2.047 137 E HA -0.150 4.200 4.350 0.000 0.000 0.191 137 E C 1.884 178.360 176.600 -0.206 0.000 0.987 137 E CA 0.888 57.156 56.400 -0.221 0.000 0.799 137 E CB -0.119 29.464 29.700 -0.195 0.000 0.752 137 E HN 0.440 nan 8.360 nan 0.000 0.449 138 L N 0.467 121.528 121.223 -0.271 0.000 2.093 138 L HA -0.154 4.186 4.340 0.000 0.000 0.208 138 L C 2.779 179.384 176.870 -0.442 0.000 1.085 138 L CA 1.080 55.691 54.840 -0.383 0.000 0.755 138 L CB -0.378 41.402 42.059 -0.465 0.000 0.904 138 L HN 0.179 nan 8.230 nan 0.000 0.435 139 S N 0.035 115.524 115.700 -0.352 0.000 2.359 139 S HA -0.205 4.265 4.470 0.000 0.000 0.224 139 S C 2.146 176.687 174.600 -0.099 0.000 1.035 139 S CA 1.331 59.382 58.200 -0.247 0.000 1.018 139 S CB -0.072 63.018 63.200 -0.182 0.000 0.876 139 S HN 0.341 nan 8.310 nan 0.000 0.448 140 R N 0.426 120.869 120.500 -0.095 0.000 2.092 140 R HA 0.076 4.416 4.340 0.000 0.000 0.231 140 R C 2.637 178.933 176.300 -0.008 0.000 1.119 140 R CA 1.151 57.224 56.100 -0.046 0.000 0.970 140 R CB -0.495 29.770 30.300 -0.057 0.000 0.864 140 R HN 0.512 nan 8.270 nan 0.000 0.440 141 A N 0.704 123.518 122.820 -0.010 0.000 1.898 141 A HA -0.122 4.198 4.320 0.000 0.000 0.216 141 A C 1.780 179.460 177.584 0.160 0.000 1.181 141 A CA 0.998 53.055 52.037 0.034 0.000 0.620 141 A CB -0.482 18.506 19.000 -0.019 0.000 0.819 141 A HN 0.142 nan 8.150 nan 0.000 0.442 142 F N 0.368 120.251 119.950 -0.112 0.000 2.126 142 F HA -0.127 4.400 4.527 0.000 0.000 0.299 142 F C 2.231 177.994 175.800 -0.061 0.000 1.096 142 F CA 1.764 59.714 58.000 -0.084 0.000 1.255 142 F CB -0.582 38.374 39.000 -0.073 0.000 0.997 142 F HN 0.181 nan 8.300 nan 0.000 0.479 143 K N 0.177 120.665 120.400 0.148 0.000 2.057 143 K HA -0.153 4.167 4.320 0.000 0.000 0.207 143 K C 2.458 179.075 176.600 0.028 0.000 1.049 143 K CA 1.560 57.885 56.287 0.063 0.000 0.931 143 K CB -0.721 31.798 32.500 0.031 0.000 0.714 143 K HN 0.091 nan 8.250 nan 0.000 0.440 144 S N -0.126 115.588 115.700 0.023 0.000 2.359 144 S HA -0.110 4.360 4.470 0.000 0.000 0.224 144 S C 1.863 176.455 174.600 -0.014 0.000 1.035 144 S CA 1.475 59.676 58.200 0.001 0.000 1.018 144 S CB -0.327 62.871 63.200 -0.004 0.000 0.876 144 S HN 0.380 nan 8.310 nan 0.000 0.448 145 L N 0.743 121.950 121.223 -0.026 0.000 2.141 145 L HA 0.005 4.345 4.340 0.000 0.000 0.209 145 L C 2.431 179.265 176.870 -0.060 0.000 1.094 145 L CA 0.753 55.556 54.840 -0.061 0.000 0.763 145 L CB -0.368 41.619 42.059 -0.121 0.000 0.908 145 L HN 0.353 nan 8.230 nan 0.000 0.437 146 L N -0.437 120.759 121.223 -0.045 0.000 2.072 146 L HA -0.191 4.149 4.340 0.000 0.000 0.205 146 L C 2.656 179.512 176.870 -0.024 0.000 1.079 146 L CA 1.302 56.120 54.840 -0.037 0.000 0.752 146 L CB -0.406 41.645 42.059 -0.013 0.000 0.906 146 L HN 0.361 nan 8.230 nan 0.000 0.436 147 E N -0.129 120.062 120.200 -0.015 0.000 2.047 147 E HA -0.139 4.211 4.350 0.000 0.000 0.191 147 E C 0.242 176.833 176.600 -0.016 0.000 0.987 147 E CA 0.988 57.381 56.400 -0.012 0.000 0.799 147 E CB 0.245 29.940 29.700 -0.007 0.000 0.752 147 E HN 0.219 nan 8.360 nan 0.000 0.449 148 S N 2.825 118.513 115.700 -0.020 0.000 2.399 148 S HA 0.320 4.790 4.470 0.000 0.000 0.215 148 S C -2.388 172.195 174.600 -0.029 0.000 1.456 148 S CA -1.241 56.946 58.200 -0.021 0.000 1.199 148 S CB 1.675 64.865 63.200 -0.017 0.000 1.063 148 S HN 0.253 nan 8.310 nan 0.000 0.476 160 E N 0.812 121.111 120.200 0.165 0.000 2.058 160 E HA -0.199 4.151 4.350 0.000 0.000 0.194 160 E C 1.274 178.063 176.600 0.315 0.000 0.997 160 E CA 1.640 58.242 56.400 0.336 0.000 0.801 160 E CB 0.029 29.878 29.700 0.248 0.000 0.746 160 E HN 0.434 nan 8.360 nan 0.000 0.450 161 N N 0.600 119.409 118.700 0.180 0.000 2.166 161 N HA -0.150 4.590 4.740 0.000 0.000 0.186 161 N C 1.681 177.241 175.510 0.083 0.000 1.019 161 N CA 0.819 53.950 53.050 0.137 0.000 0.856 161 N CB -0.036 38.503 38.487 0.087 0.000 0.993 161 N HN 0.174 nan 8.380 nan 0.000 0.426 162 E N 1.051 121.279 120.200 0.047 0.000 2.106 162 E HA -0.052 4.298 4.350 0.000 0.000 0.192 162 E C 2.195 178.775 176.600 -0.034 0.000 0.984 162 E CA 0.384 56.783 56.400 -0.001 0.000 0.806 162 E CB -0.154 29.531 29.700 -0.025 0.000 0.750 162 E HN 0.434 nan 8.360 nan 0.000 0.458 163 I N 0.513 121.055 120.570 -0.046 0.000 2.202 163 I HA -0.244 3.927 4.170 0.000 0.000 0.242 163 I C 2.646 178.625 176.117 -0.230 0.000 1.091 163 I CA 0.934 62.136 61.300 -0.165 0.000 1.368 163 I CB -0.288 37.561 38.000 -0.252 0.000 1.058 163 I HN 0.024 nan 8.210 nan 0.000 0.410 164 S N 1.062 116.696 115.700 -0.109 0.000 2.370 164 S HA -0.223 4.248 4.470 0.000 0.000 0.226 164 S C 1.607 176.187 174.600 -0.032 0.000 1.033 164 S CA 2.053 60.233 58.200 -0.033 0.000 1.011 164 S CB -0.431 62.928 63.200 0.264 0.000 0.852 164 S HN 0.438 nan 8.310 nan 0.000 0.457 165 N N 0.152 118.846 118.700 -0.010 0.000 2.521 165 N HA 0.145 4.885 4.740 0.000 0.000 0.188 165 N C 1.258 176.749 175.510 -0.033 0.000 1.146 165 N CA 0.257 53.301 53.050 -0.010 0.000 0.893 165 N CB 0.199 38.691 38.487 0.008 0.000 0.975 165 N HN 0.241 nan 8.380 nan 0.000 0.451 166 R N -0.217 120.246 120.500 -0.061 0.000 2.397 166 R HA 0.245 4.585 4.340 0.000 0.000 0.241 166 R C 0.023 176.279 176.300 -0.073 0.000 0.914 166 R CA -0.115 55.951 56.100 -0.057 0.000 1.071 166 R CB 0.286 30.554 30.300 -0.054 0.000 1.116 166 R HN 0.209 nan 8.270 nan 0.000 0.524 167 L N 0.922 122.082 121.223 -0.106 0.000 2.475 167 L HA 0.076 4.416 4.340 0.000 0.000 0.253 167 L C 1.277 178.120 176.870 -0.045 0.000 1.198 167 L CA -0.327 54.450 54.840 -0.105 0.000 0.814 167 L CB 0.496 42.456 42.059 -0.165 0.000 1.134 167 L HN -0.114 nan 8.230 nan 0.000 0.478 168 D N -0.519 119.875 120.400 -0.010 0.000 2.218 168 D HA -0.122 4.519 4.640 0.000 0.000 0.204 168 D C 1.732 178.023 176.300 -0.015 0.000 0.976 168 D CA 1.577 55.581 54.000 0.007 0.000 0.853 168 D CB -0.107 40.731 40.800 0.062 0.000 0.939 168 D HN 0.711 nan 8.370 nan 0.000 0.481 169 T N -1.172 113.375 114.554 -0.013 0.000 3.219 169 T HA 0.043 4.393 4.350 0.000 0.000 0.249 169 T C 1.637 176.334 174.700 -0.005 0.000 1.099 169 T CA -0.264 61.828 62.100 -0.013 0.000 0.988 169 T CB -0.084 68.796 68.868 0.019 0.000 0.999 169 T HN 0.261 nan 8.240 nan 0.000 0.550 170 R N 2.360 122.852 120.500 -0.013 0.000 2.165 170 R HA -0.243 4.097 4.340 0.000 0.000 0.254 170 R C 1.222 177.522 176.300 -0.001 0.000 1.153 170 R CA 2.429 58.526 56.100 -0.006 0.000 0.971 170 R CB -1.058 29.233 30.300 -0.015 0.000 0.878 170 R HN 0.457 nan 8.270 nan 0.000 0.449 171 N N -0.030 118.659 118.700 -0.017 0.000 2.251 171 N HA 0.248 4.988 4.740 0.000 0.000 0.217 171 N C -0.715 174.785 175.510 -0.017 0.000 1.124 171 N CA -0.350 52.693 53.050 -0.012 0.000 0.843 171 N CB 0.418 38.895 38.487 -0.018 0.000 1.024 171 N HN 0.108 nan 8.380 nan 0.000 0.501 172 L N 0.664 121.875 121.223 -0.020 0.000 2.375 172 L HA 0.566 4.906 4.340 0.000 0.000 0.268 172 L C -2.008 174.885 176.870 0.038 0.000 1.058 172 L CA -2.134 52.681 54.840 -0.040 0.000 0.803 172 L CB 0.463 42.459 42.059 -0.106 0.000 1.212 172 L HN -0.121 nan 8.230 nan 0.000 0.451 173 P HA 0.124 nan 4.420 nan 0.000 0.272 173 P C -0.706 176.740 177.300 0.244 0.000 1.240 173 P CA -0.545 62.632 63.100 0.128 0.000 0.791 173 P CB 0.423 32.194 31.700 0.118 0.000 0.978 174 E N -0.109 120.196 120.200 0.175 0.000 2.409 174 E HA 0.098 4.448 4.350 0.000 0.000 0.257 174 E C -0.165 176.484 176.600 0.081 0.000 1.150 174 E CA -0.372 56.108 56.400 0.133 0.000 0.942 174 E CB 0.211 29.966 29.700 0.091 0.000 0.979 174 E HN 0.117 nan 8.360 nan 0.000 0.447 175 V N 2.876 122.707 119.914 -0.137 0.000 2.521 175 V HA -0.047 4.073 4.120 0.000 0.000 0.286 175 V C 1.125 177.160 176.094 -0.097 0.000 1.034 175 V CA 0.319 62.407 62.300 -0.354 0.000 1.045 175 V CB 0.622 32.178 31.823 -0.444 0.000 0.974 175 V HN 0.543 nan 8.190 nan 0.000 0.480 176 D N 3.255 123.628 120.400 -0.044 0.000 2.277 176 D HA 0.165 4.806 4.640 0.000 0.000 0.209 176 D C 0.294 176.636 176.300 0.070 0.000 0.970 176 D CA 0.755 54.789 54.000 0.056 0.000 0.874 176 D CB 1.022 41.844 40.800 0.037 0.000 0.982 176 D HN 0.345 nan 8.370 nan 0.000 0.504 177 L N 1.363 122.545 121.223 -0.069 0.000 2.476 177 L HA 0.331 4.671 4.340 0.000 0.000 0.269 177 L C -1.928 174.919 176.870 -0.038 0.000 0.965 177 L CA -0.803 54.027 54.840 -0.017 0.000 0.845 177 L CB 2.289 44.187 42.059 -0.269 0.000 1.259 177 L HN -0.196 nan 8.230 nan 0.000 0.403 178 L N 6.013 127.240 121.223 0.006 0.000 2.298 178 L HA 0.603 4.944 4.340 0.000 0.000 0.284 178 L C -1.395 175.443 176.870 -0.052 0.000 1.013 178 L CA -0.266 54.556 54.840 -0.030 0.000 0.824 178 L CB 1.604 43.638 42.059 -0.042 0.000 1.221 178 L HN 0.611 nan 8.230 nan 0.000 0.418 179 L N 5.293 126.482 121.223 -0.058 0.000 2.329 179 L HA 0.687 5.027 4.340 0.000 0.000 0.279 179 L C -0.826 175.965 176.870 -0.132 0.000 1.014 179 L CA -0.317 54.456 54.840 -0.112 0.000 0.814 179 L CB 1.445 43.448 42.059 -0.094 0.000 1.257 179 L HN 0.797 nan 8.230 nan 0.000 0.424 180 R N 2.708 123.114 120.500 -0.157 0.000 2.439 180 R HA 0.608 4.948 4.340 0.000 0.000 0.310 180 R C -0.705 175.599 176.300 0.006 0.000 0.955 180 R CA -0.131 55.945 56.100 -0.040 0.000 0.853 180 R CB 1.188 31.561 30.300 0.121 0.000 1.171 180 R HN 0.924 nan 8.270 nan 0.000 0.449 181 T N 0.219 114.739 114.554 -0.056 0.000 2.862 181 T HA 0.564 4.914 4.350 0.000 0.000 0.276 181 T C 1.049 175.791 174.700 0.070 0.000 0.974 181 T CA 0.217 62.317 62.100 0.001 0.000 0.966 181 T CB 1.633 70.490 68.868 -0.018 0.000 1.072 181 T HN 0.792 nan 8.240 nan 0.000 0.538 182 G N -0.862 108.006 108.800 0.113 0.000 2.195 182 G HA2 0.157 4.117 3.960 0.000 0.000 0.246 182 G HA3 0.157 4.117 3.960 0.000 0.000 0.246 182 G C 1.193 176.156 174.900 0.106 0.000 0.984 182 G CA 0.588 45.754 45.100 0.111 0.000 0.633 182 G HN 2.329 nan 8.290 nan 0.000 0.525 183 G N -0.972 107.901 108.800 0.122 0.000 2.284 183 G HA2 -0.215 3.746 3.960 0.000 0.000 0.230 183 G HA3 -0.215 3.746 3.960 0.000 0.000 0.230 183 G C 0.173 175.121 174.900 0.081 0.000 1.021 183 G CA 0.890 46.053 45.100 0.105 0.000 0.619 183 G HN 1.057 nan 8.290 nan 0.000 0.510 184 E N 0.471 120.719 120.200 0.082 0.000 2.373 184 E HA 0.570 4.920 4.350 0.000 0.000 0.263 184 E C 0.492 177.120 176.600 0.047 0.000 1.073 184 E CA -0.051 56.377 56.400 0.046 0.000 0.894 184 E CB 0.729 30.457 29.700 0.048 0.000 1.008 184 E HN 0.442 nan 8.360 nan 0.000 0.420 185 M N 3.189 122.734 119.600 -0.092 0.000 2.561 185 M HA 0.303 4.783 4.480 0.000 0.000 0.266 185 M C -0.298 175.925 176.300 -0.128 0.000 1.080 185 M CA 0.014 55.120 55.300 -0.324 0.000 0.993 185 M CB 0.600 32.776 32.600 -0.707 0.000 1.303 185 M HN 0.084 nan 8.290 nan 0.000 0.462 186 R N 0.478 121.025 120.500 0.078 0.000 2.707 186 R HA 0.508 4.848 4.340 0.000 0.000 0.272 186 R C 0.167 176.575 176.300 0.180 0.000 1.011 186 R CA -0.846 55.311 56.100 0.094 0.000 0.893 186 R CB 1.995 32.334 30.300 0.065 0.000 1.233 186 R HN 0.487 nan 8.270 nan 0.000 0.464 187 L N 0.366 121.682 121.223 0.154 0.000 2.418 187 L HA 0.098 4.438 4.340 0.000 0.000 0.218 187 L C 0.344 177.327 176.870 0.188 0.000 1.125 187 L CA 0.293 55.237 54.840 0.174 0.000 0.835 187 L CB 0.040 42.172 42.059 0.122 0.000 0.953 187 L HN 0.707 nan 8.230 nan 0.000 0.454 188 S N 1.586 117.382 115.700 0.159 0.000 3.559 188 S HA -0.244 4.227 4.470 0.000 0.000 0.369 188 S C 0.656 175.374 174.600 0.197 0.000 0.987 188 S CA 0.912 59.222 58.200 0.183 0.000 1.187 188 S CB -1.479 61.863 63.200 0.237 0.000 0.914 188 S HN 0.773 nan 8.310 nan 0.000 0.480 189 N N -0.748 118.029 118.700 0.129 0.000 2.740 189 N HA -0.218 4.523 4.740 0.000 0.000 0.248 189 N C -0.825 174.765 175.510 0.132 0.000 1.062 189 N CA 1.262 54.367 53.050 0.092 0.000 0.704 189 N CB -1.417 37.110 38.487 0.066 0.000 0.968 189 N HN 0.613 nan 8.380 nan 0.000 0.547 190 F N 0.975 120.872 119.950 -0.088 0.000 2.460 190 F HA 0.496 5.023 4.527 0.000 0.000 0.341 190 F C 0.586 176.345 175.800 -0.068 0.000 1.130 190 F CA -0.956 56.934 58.000 -0.182 0.000 0.962 190 F CB 0.579 39.255 39.000 -0.540 0.000 1.171 190 F HN 0.130 nan 8.300 nan 0.000 0.436 191 L N 7.212 128.199 121.223 -0.392 0.000 3.742 191 L HA -0.349 3.992 4.340 0.000 0.000 0.431 191 L C 1.028 177.792 176.870 -0.177 0.000 1.220 191 L CA 0.197 54.785 54.840 -0.419 0.000 0.863 191 L CB -1.477 40.058 42.059 -0.873 0.000 1.751 191 L HN 0.735 nan 8.230 nan 0.000 0.922 192 L N -0.749 120.452 121.223 -0.038 0.000 2.012 192 L HA -0.215 4.125 4.340 0.000 0.000 0.210 192 L C 2.323 179.217 176.870 0.040 0.000 1.073 192 L CA 2.360 57.200 54.840 -0.001 0.000 0.748 192 L CB -0.487 41.590 42.059 0.030 0.000 0.891 192 L HN 0.669 nan 8.230 nan 0.000 0.431 193 W N 1.563 122.806 121.300 -0.095 0.000 2.379 193 W HA -0.198 4.462 4.660 0.000 0.000 0.307 193 W C 2.236 178.706 176.519 -0.081 0.000 1.200 193 W CA 1.543 58.844 57.345 -0.073 0.000 1.297 193 W CB -0.169 29.268 29.460 -0.038 0.000 1.140 193 W HN 0.235 nan 8.180 nan 0.000 0.507 194 Q N 0.222 120.172 119.800 0.249 0.000 2.364 194 Q HA -0.068 4.273 4.340 0.000 0.000 0.207 194 Q C 1.847 177.804 176.000 -0.071 0.000 0.970 194 Q CA 1.576 57.441 55.803 0.103 0.000 0.888 194 Q CB -0.425 28.331 28.738 0.030 0.000 0.951 194 Q HN -0.008 nan 8.270 nan 0.000 0.469 195 S N -0.679 114.949 115.700 -0.120 0.000 2.582 195 S HA 0.095 4.566 4.470 0.000 0.000 0.234 195 S C 1.412 175.917 174.600 -0.157 0.000 0.961 195 S CA -0.078 58.037 58.200 -0.142 0.000 0.953 195 S CB 0.209 63.319 63.200 -0.152 0.000 0.800 195 S HN 0.290 nan 8.310 nan 0.000 0.471 196 S N 1.065 116.628 115.700 -0.229 0.000 2.392 196 S HA -0.166 4.304 4.470 0.000 0.000 0.232 196 S C 0.584 174.829 174.600 -0.593 0.000 1.041 196 S CA 1.538 59.478 58.200 -0.432 0.000 1.026 196 S CB -0.158 62.697 63.200 -0.575 0.000 0.845 196 S HN 0.691 nan 8.310 nan 0.000 0.465 197 Y N 0.421 120.659 120.300 -0.104 0.000 2.706 197 Y HA 0.595 5.146 4.550 0.000 0.000 0.255 197 Y C 0.507 176.377 175.900 -0.051 0.000 1.163 197 Y CA -0.481 57.567 58.100 -0.087 0.000 1.174 197 Y CB -0.176 38.225 38.460 -0.098 0.000 1.200 197 Y HN 0.269 nan 8.280 nan 0.000 0.544 198 A N 0.368 123.209 122.820 0.035 0.000 2.407 198 A HA 0.272 4.592 4.320 0.000 0.000 0.248 198 A C 0.331 177.966 177.584 0.085 0.000 1.082 198 A CA -0.396 51.676 52.037 0.059 0.000 0.785 198 A CB 0.329 19.321 19.000 -0.014 0.000 1.020 198 A HN 0.170 nan 8.150 nan 0.000 0.489 199 E N 1.091 121.403 120.200 0.186 0.000 2.316 199 E HA 0.304 4.655 4.350 0.000 0.000 0.275 199 E C -0.717 175.971 176.600 0.146 0.000 1.029 199 E CA 0.144 56.655 56.400 0.186 0.000 0.871 199 E CB 0.903 30.866 29.700 0.439 0.000 1.022 199 E HN 0.504 nan 8.360 nan 0.000 0.418 200 L N 3.560 124.763 121.223 -0.033 0.000 2.307 200 L HA 0.457 4.797 4.340 0.000 0.000 0.282 200 L C -0.225 176.406 176.870 -0.398 0.000 1.051 200 L CA -0.497 54.251 54.840 -0.154 0.000 0.804 200 L CB 0.475 42.492 42.059 -0.072 0.000 1.197 200 L HN 0.337 nan 8.230 nan 0.000 0.431 201 F N 1.950 121.588 119.950 -0.520 0.000 2.576 201 F HA 0.638 5.165 4.527 0.000 0.000 0.313 201 F C -0.522 174.781 175.800 -0.828 0.000 1.078 201 F CA -0.445 57.305 58.000 -0.416 0.000 0.921 201 F CB 1.975 40.888 39.000 -0.145 0.000 1.232 201 F HN 0.100 nan 8.300 nan 0.000 0.459 202 F N 0.483 120.562 119.950 0.214 0.000 2.569 202 F HA 0.620 5.147 4.527 0.000 0.000 0.312 202 F C -0.052 175.837 175.800 0.150 0.000 1.109 202 F CA -0.868 57.213 58.000 0.136 0.000 0.919 202 F CB 2.383 41.428 39.000 0.075 0.000 1.211 202 F HN 0.296 nan 8.300 nan 0.000 0.446 203 T N 2.234 116.945 114.554 0.261 0.000 2.909 203 T HA 0.468 4.818 4.350 0.000 0.000 0.299 203 T C -2.513 172.302 174.700 0.192 0.000 1.073 203 T CA -2.151 60.086 62.100 0.228 0.000 0.999 203 T CB 2.094 71.104 68.868 0.238 0.000 1.098 203 T HN 0.235 nan 8.240 nan 0.000 0.477 204 P HA 0.270 nan 4.420 nan 0.000 0.236 204 P C 0.336 177.729 177.300 0.154 0.000 1.177 204 P CA 0.171 63.356 63.100 0.141 0.000 0.773 204 P CB -0.126 31.643 31.700 0.115 0.000 0.878 205 I N 0.551 121.232 120.570 0.184 0.000 2.821 205 I HA -0.129 4.041 4.170 0.000 0.000 0.294 205 I C 0.878 177.124 176.117 0.215 0.000 1.210 205 I CA 0.289 61.716 61.300 0.211 0.000 1.430 205 I CB -0.057 38.117 38.000 0.290 0.000 1.356 205 I HN -0.133 nan 8.210 nan 0.000 0.563 206 L N 6.662 128.015 121.223 0.216 0.000 2.417 206 L HA 0.001 4.341 4.340 0.000 0.000 0.268 206 L C 1.338 178.328 176.870 0.200 0.000 1.158 206 L CA -0.086 54.888 54.840 0.223 0.000 0.819 206 L CB 0.558 42.798 42.059 0.301 0.000 1.112 206 L HN 0.822 nan 8.230 nan 0.000 0.458 207 W N 3.735 125.020 121.300 -0.025 0.000 2.318 207 W HA -0.137 4.523 4.660 0.000 0.000 0.313 207 W C -0.850 175.597 176.519 -0.120 0.000 1.221 207 W CA 1.470 58.770 57.345 -0.076 0.000 1.266 207 W CB -0.846 28.542 29.460 -0.120 0.000 1.150 207 W HN 0.488 nan 8.180 nan 0.000 0.496 208 P HA -0.120 nan 4.420 nan 0.000 0.222 208 P C 0.804 177.781 177.300 -0.538 0.000 1.147 208 P CA 1.822 64.487 63.100 -0.725 0.000 0.790 208 P CB -0.250 30.542 31.700 -1.513 0.000 0.780 209 D N -2.337 117.916 120.400 -0.245 0.000 2.354 209 D HA 0.035 4.676 4.640 0.000 0.000 0.209 209 D C 0.343 176.594 176.300 -0.082 0.000 1.015 209 D CA -0.028 53.943 54.000 -0.049 0.000 0.867 209 D CB -0.208 40.679 40.800 0.145 0.000 0.933 209 D HN 0.142 nan 8.370 nan 0.000 0.520 210 F N 2.677 122.441 119.950 -0.308 0.000 2.538 210 F HA 0.143 4.670 4.527 0.000 0.000 0.371 210 F C 0.868 176.444 175.800 -0.373 0.000 1.087 210 F CA -0.102 57.710 58.000 -0.313 0.000 1.250 210 F CB 0.616 39.395 39.000 -0.368 0.000 1.110 210 F HN -0.246 nan 8.300 nan 0.000 0.570 211 T N 3.133 117.162 114.554 -0.875 0.000 2.926 211 T HA 0.458 4.809 4.350 0.000 0.000 0.289 211 T C -2.291 171.929 174.700 -0.800 0.000 1.054 211 T CA -2.019 59.696 62.100 -0.641 0.000 1.015 211 T CB 1.891 70.513 68.868 -0.410 0.000 1.167 211 T HN 0.255 nan 8.240 nan 0.000 0.526 212 P HA -0.035 nan 4.420 nan 0.000 0.218 212 P C 1.441 178.322 177.300 -0.699 0.000 1.148 212 P CA 0.967 63.673 63.100 -0.656 0.000 0.822 212 P CB 0.141 31.643 31.700 -0.329 0.000 0.784 213 K N -0.172 119.952 120.400 -0.461 0.000 2.097 213 K HA -0.158 4.162 4.320 0.000 0.000 0.205 213 K C 1.448 177.802 176.600 -0.409 0.000 1.050 213 K CA 1.508 57.590 56.287 -0.341 0.000 0.938 213 K CB -0.401 31.972 32.500 -0.212 0.000 0.718 213 K HN -0.004 nan 8.250 nan 0.000 0.442 214 D N 1.031 121.098 120.400 -0.556 0.000 2.144 214 D HA -0.177 4.463 4.640 0.000 0.000 0.199 214 D C 1.867 177.864 176.300 -0.506 0.000 0.984 214 D CA 0.844 54.517 54.000 -0.544 0.000 0.834 214 D CB -0.084 40.205 40.800 -0.851 0.000 0.955 214 D HN 0.191 nan 8.370 nan 0.000 0.465 215 L N 1.336 122.120 121.223 -0.731 0.000 2.109 215 L HA -0.076 4.264 4.340 0.000 0.000 0.207 215 L C 1.919 178.462 176.870 -0.544 0.000 1.086 215 L CA 1.569 56.119 54.840 -0.484 0.000 0.760 215 L CB -0.374 41.325 42.059 -0.601 0.000 0.910 215 L HN -0.085 nan 8.230 nan 0.000 0.437 216 E N -0.417 119.409 120.200 -0.623 0.000 2.085 216 E HA -0.221 4.129 4.350 0.000 0.000 0.194 216 E C 1.797 178.302 176.600 -0.159 0.000 0.994 216 E CA 1.260 57.451 56.400 -0.348 0.000 0.801 216 E CB -0.133 29.441 29.700 -0.211 0.000 0.743 216 E HN 0.565 nan 8.360 nan 0.000 0.453 217 N N 0.763 119.367 118.700 -0.160 0.000 2.120 217 N HA -0.130 4.610 4.740 0.000 0.000 0.188 217 N C 1.910 177.390 175.510 -0.050 0.000 1.024 217 N CA 0.902 53.912 53.050 -0.065 0.000 0.852 217 N CB -0.205 38.250 38.487 -0.054 0.000 1.003 217 N HN 0.185 nan 8.380 nan 0.000 0.424 218 I N 0.886 121.377 120.570 -0.131 0.000 2.226 218 I HA -0.193 3.977 4.170 0.000 0.000 0.245 218 I C 1.977 177.889 176.117 -0.342 0.000 1.100 218 I CA 0.863 62.001 61.300 -0.271 0.000 1.374 218 I CB -0.100 37.714 38.000 -0.311 0.000 1.057 218 I HN 0.034 nan 8.210 nan 0.000 0.413 219 I N -0.142 120.307 120.570 -0.202 0.000 2.315 219 I HA -0.241 3.929 4.170 0.000 0.000 0.248 219 I C 2.500 178.740 176.117 0.206 0.000 1.117 219 I CA 1.050 62.323 61.300 -0.046 0.000 1.404 219 I CB -0.240 37.782 38.000 0.036 0.000 1.071 219 I HN 0.137 nan 8.210 nan 0.000 0.419 220 S N 0.423 116.228 115.700 0.175 0.000 2.382 220 S HA -0.196 4.274 4.470 0.000 0.000 0.228 220 S C 1.574 176.322 174.600 0.247 0.000 1.027 220 S CA 1.361 59.707 58.200 0.243 0.000 0.991 220 S CB -0.327 62.959 63.200 0.144 0.000 0.823 220 S HN 0.430 nan 8.310 nan 0.000 0.469 221 D N 0.729 121.245 120.400 0.194 0.000 2.144 221 D HA -0.042 4.598 4.640 0.000 0.000 0.199 221 D C 1.520 178.055 176.300 0.392 0.000 0.984 221 D CA 0.601 54.772 54.000 0.286 0.000 0.834 221 D CB -0.345 40.691 40.800 0.393 0.000 0.955 221 D HN 0.391 nan 8.370 nan 0.000 0.465 222 F N 0.558 120.597 119.950 0.147 0.000 2.069 222 F HA -0.285 4.242 4.527 0.000 0.000 0.298 222 F C 2.037 177.867 175.800 0.050 0.000 1.113 222 F CA 1.432 59.513 58.000 0.135 0.000 1.214 222 F CB -0.583 38.286 39.000 -0.218 0.000 0.978 222 F HN -0.071 nan 8.300 nan 0.000 0.474 223 Y N 1.029 121.463 120.300 0.224 0.000 2.274 223 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 223 Y C 2.355 178.252 175.900 -0.006 0.000 1.145 223 Y CA 1.732 59.873 58.100 0.068 0.000 1.203 223 Y CB -0.698 37.865 38.460 0.172 0.000 0.984 223 Y HN 0.098 nan 8.280 nan 0.000 0.533 224 K N -0.228 120.282 120.400 0.184 0.000 2.103 224 K HA -0.112 4.208 4.320 0.000 0.000 0.204 224 K C 2.130 178.758 176.600 0.046 0.000 1.052 224 K CA 1.063 57.414 56.287 0.105 0.000 0.945 224 K CB -0.169 32.402 32.500 0.118 0.000 0.722 224 K HN 0.299 nan 8.250 nan 0.000 0.443 225 R N 0.667 121.195 120.500 0.046 0.000 2.081 225 R HA -0.084 4.257 4.340 0.000 0.000 0.235 225 R C 2.292 178.616 176.300 0.039 0.000 1.131 225 R CA 1.172 57.293 56.100 0.035 0.000 0.960 225 R CB -0.497 29.820 30.300 0.028 0.000 0.856 225 R HN -0.004 nan 8.270 nan 0.000 0.436 226 V N 1.111 120.982 119.914 -0.072 0.000 2.490 226 V HA -0.245 3.876 4.120 0.000 0.000 0.250 226 V C 2.455 178.288 176.094 -0.434 0.000 1.061 226 V CA 1.750 64.046 62.300 -0.005 0.000 1.064 226 V CB -0.612 31.162 31.823 -0.083 0.000 0.670 226 V HN 0.321 nan 8.190 nan 0.000 0.461 227 R N 0.238 120.596 120.500 -0.238 0.000 2.090 227 R HA -0.110 4.230 4.340 0.000 0.000 0.228 227 R C 2.349 178.468 176.300 -0.302 0.000 1.110 227 R CA 1.286 57.230 56.100 -0.261 0.000 0.973 227 R CB -0.078 30.164 30.300 -0.096 0.000 0.869 227 R HN 0.448 nan 8.270 nan 0.000 0.440 228 K N 0.064 120.353 120.400 -0.184 0.000 2.148 228 K HA -0.122 4.198 4.320 0.000 0.000 0.204 228 K C 1.898 178.447 176.600 -0.086 0.000 1.050 228 K CA 1.534 57.761 56.287 -0.099 0.000 0.942 228 K CB -0.195 32.300 32.500 -0.009 0.000 0.724 228 K HN 0.260 nan 8.250 nan 0.000 0.446 229 F N -0.320 119.614 119.950 -0.027 0.000 2.234 229 F HA 0.080 4.607 4.527 0.000 0.000 0.299 229 F C 1.807 177.597 175.800 -0.018 0.000 1.087 229 F CA 0.963 58.948 58.000 -0.025 0.000 1.340 229 F CB -1.139 37.840 39.000 -0.035 0.000 1.031 229 F HN -0.156 nan 8.300 nan 0.000 0.500 230 G N -0.089 108.294 108.800 -0.695 0.000 2.744 230 G HA2 -0.011 3.950 3.960 0.000 0.000 0.211 230 G HA3 -0.011 3.950 3.960 0.000 0.000 0.211 230 G C 0.484 175.282 174.900 -0.169 0.000 1.143 230 G CA 0.059 44.943 45.100 -0.359 0.000 0.788 230 G HN 0.481 nan 8.290 nan 0.000 0.534 231 E N 0.000 120.110 120.200 -0.151 0.000 2.725 231 E HA 0.000 4.350 4.350 0.000 0.000 0.291 231 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 231 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440