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 2hnp_1_A DATA FIRST_RESID 5 DATA SEQUENCE KEFEQIDKSG SWAAIYQDIR HEASDFPCRV AKLPKNKNRN RYRDVSPFDH DATA SEQUENCE SRIKLHQEDN DYINASLIKM EEAQRSYILT QGPLPNTCGH FWEMVWEQKS DATA SEQUENCE RGVVMLNRVM EKGSLKCAQY WPQKEEKEMI FEDTNLKLTL ISEDIKSYYT DATA SEQUENCE VRQLELENLT TQETREILHF HYTTWPDFGV PESPASFLNF LFKVRESGSL DATA SEQUENCE SPEHGPVVVH CSAGIGRSGT FCLADTCLLL MDKRKDPSSV DIKKVLLEMR DATA SEQUENCE KFRMGLIQTA DQLRFSYLAV IEGAKFIM 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.681 176.600 0.135 0.000 0.988 5 K CA 0.000 56.361 56.287 0.124 0.000 0.838 5 K CB 0.000 32.548 32.500 0.080 0.000 1.064 6 E N 1.326 121.616 120.200 0.148 0.000 2.086 6 E HA -0.237 4.114 4.350 0.001 0.000 0.200 6 E C 1.715 178.399 176.600 0.140 0.000 1.012 6 E CA 1.882 58.360 56.400 0.130 0.000 0.812 6 E CB -0.123 29.691 29.700 0.190 0.000 0.743 6 E HN 0.248 nan 8.360 nan 0.000 0.453 7 F N 1.720 121.776 119.950 0.177 0.000 2.102 7 F HA -0.160 4.367 4.527 0.001 0.000 0.298 7 F C 2.027 177.913 175.800 0.143 0.000 1.105 7 F CA 1.987 60.127 58.000 0.233 0.000 1.239 7 F CB -0.122 39.114 39.000 0.393 0.000 0.991 7 F HN 0.031 nan 8.300 nan 0.000 0.474 8 E N -0.293 120.014 120.200 0.177 0.000 2.110 8 E HA -0.287 4.064 4.350 0.001 0.000 0.193 8 E C 2.209 178.764 176.600 -0.076 0.000 0.988 8 E CA 1.253 57.679 56.400 0.043 0.000 0.804 8 E CB -0.434 29.348 29.700 0.136 0.000 0.745 8 E HN 0.603 nan 8.360 nan 0.000 0.458 9 Q N 1.034 120.790 119.800 -0.074 0.000 2.050 9 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 9 Q C 2.276 178.139 176.000 -0.229 0.000 0.980 9 Q CA 1.249 56.983 55.803 -0.116 0.000 0.840 9 Q CB -0.082 28.604 28.738 -0.088 0.000 0.898 9 Q HN 0.306 nan 8.270 nan 0.000 0.424 10 I N 1.183 121.519 120.570 -0.390 0.000 2.264 10 I HA -0.262 3.909 4.170 0.001 0.000 0.248 10 I C 1.924 177.687 176.117 -0.590 0.000 1.111 10 I CA 1.195 62.084 61.300 -0.685 0.000 1.382 10 I CB -0.349 36.822 38.000 -1.381 0.000 1.060 10 I HN 0.206 nan 8.210 nan 0.000 0.418 11 D N 0.958 121.138 120.400 -0.367 0.000 2.117 11 D HA -0.173 4.468 4.640 0.001 0.000 0.198 11 D C 2.163 178.411 176.300 -0.087 0.000 0.982 11 D CA 1.161 55.098 54.000 -0.105 0.000 0.828 11 D CB -0.002 40.703 40.800 -0.158 0.000 0.967 11 D HN 0.166 nan 8.370 nan 0.000 0.464 12 K N 0.075 120.412 120.400 -0.106 0.000 2.026 12 K HA -0.094 4.227 4.320 0.001 0.000 0.208 12 K C 1.833 178.388 176.600 -0.074 0.000 1.048 12 K CA 1.578 57.824 56.287 -0.067 0.000 0.929 12 K CB 0.005 32.470 32.500 -0.058 0.000 0.713 12 K HN 0.126 nan 8.250 nan 0.000 0.439 13 S N -0.945 114.686 115.700 -0.115 0.000 2.562 13 S HA 0.109 4.579 4.470 0.001 0.000 0.221 13 S C 1.284 175.821 174.600 -0.106 0.000 0.975 13 S CA 0.373 58.509 58.200 -0.108 0.000 0.918 13 S CB 0.208 63.329 63.200 -0.131 0.000 0.772 13 S HN 0.514 nan 8.310 nan 0.000 0.531 14 G N 1.995 110.730 108.800 -0.109 0.000 2.233 14 G HA2 -0.340 3.621 3.960 0.001 0.000 0.270 14 G HA3 -0.340 3.621 3.960 0.001 0.000 0.270 14 G C 0.669 175.523 174.900 -0.076 0.000 1.011 14 G CA 0.605 45.677 45.100 -0.046 0.000 0.762 14 G HN 1.200 nan 8.290 nan 0.000 0.511 15 S N -1.670 113.900 115.700 -0.217 0.000 2.786 15 S HA 0.101 4.572 4.470 0.001 0.000 0.223 15 S C 1.553 176.029 174.600 -0.207 0.000 0.956 15 S CA 0.656 58.735 58.200 -0.202 0.000 0.961 15 S CB -0.424 62.640 63.200 -0.227 0.000 0.784 15 S HN 0.592 nan 8.310 nan 0.000 0.519 16 W N 2.100 123.356 121.300 -0.074 0.000 2.315 16 W HA -0.150 4.510 4.660 0.001 0.000 0.323 16 W C 2.847 179.379 176.519 0.021 0.000 1.233 16 W CA 1.152 58.460 57.345 -0.062 0.000 1.267 16 W CB -0.697 28.706 29.460 -0.094 0.000 1.160 16 W HN 0.433 nan 8.180 nan 0.000 0.474 17 A N 0.357 123.338 122.820 0.269 0.000 1.908 17 A HA -0.171 4.150 4.320 0.001 0.000 0.218 17 A C 2.003 179.698 177.584 0.184 0.000 1.181 17 A CA 2.636 54.807 52.037 0.224 0.000 0.627 17 A CB -1.366 17.724 19.000 0.150 0.000 0.818 17 A HN 0.265 nan 8.150 nan 0.000 0.445 18 A N 0.077 122.955 122.820 0.097 0.000 1.877 18 A HA -0.053 4.268 4.320 0.001 0.000 0.216 18 A C 2.023 179.640 177.584 0.055 0.000 1.186 18 A CA 1.580 53.644 52.037 0.045 0.000 0.620 18 A CB -0.519 18.475 19.000 -0.009 0.000 0.822 18 A HN 0.415 nan 8.150 nan 0.000 0.443 19 I N -1.408 119.193 120.570 0.051 0.000 2.118 19 I HA -0.257 3.914 4.170 0.001 0.000 0.241 19 I C 2.443 178.668 176.117 0.180 0.000 1.070 19 I CA 1.804 63.143 61.300 0.066 0.000 1.327 19 I CB -1.654 36.345 38.000 -0.002 0.000 1.034 19 I HN 0.533 nan 8.210 nan 0.000 0.405 20 Y N 1.870 122.249 120.300 0.131 0.000 2.224 20 Y HA -0.250 4.300 4.550 0.001 0.000 0.289 20 Y C 2.743 178.709 175.900 0.109 0.000 1.146 20 Y CA 1.648 59.835 58.100 0.146 0.000 1.182 20 Y CB -0.476 38.080 38.460 0.161 0.000 0.983 20 Y HN 0.274 nan 8.280 nan 0.000 0.524 21 Q N -0.493 119.333 119.800 0.044 0.000 2.030 21 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 21 Q C 1.940 177.910 176.000 -0.051 0.000 0.986 21 Q CA 1.977 57.755 55.803 -0.042 0.000 0.843 21 Q CB -0.373 28.371 28.738 0.011 0.000 0.904 21 Q HN 0.420 nan 8.270 nan 0.000 0.420 22 D N 0.118 120.514 120.400 -0.007 0.000 2.219 22 D HA -0.100 4.541 4.640 0.001 0.000 0.205 22 D C 1.589 177.917 176.300 0.048 0.000 0.970 22 D CA 0.768 54.782 54.000 0.023 0.000 0.851 22 D CB 0.012 40.821 40.800 0.016 0.000 0.943 22 D HN 0.197 nan 8.370 nan 0.000 0.488 23 I N -0.141 120.435 120.570 0.011 0.000 2.202 23 I HA -0.198 3.973 4.170 0.001 0.000 0.242 23 I C 2.550 178.636 176.117 -0.051 0.000 1.091 23 I CA 0.725 62.036 61.300 0.018 0.000 1.368 23 I CB -0.225 37.825 38.000 0.083 0.000 1.058 23 I HN -0.015 nan 8.210 nan 0.000 0.410 24 R N -0.346 120.034 120.500 -0.200 0.000 2.103 24 R HA -0.241 4.100 4.340 0.001 0.000 0.242 24 R C 2.420 178.691 176.300 -0.048 0.000 1.142 24 R CA 1.533 57.521 56.100 -0.187 0.000 0.960 24 R CB -0.649 29.476 30.300 -0.291 0.000 0.858 24 R HN 0.520 nan 8.270 nan 0.000 0.439 25 H N 0.761 119.773 119.070 -0.096 0.000 2.357 25 H HA -0.070 4.487 4.556 0.001 0.000 0.301 25 H C 1.425 176.724 175.328 -0.047 0.000 1.082 25 H CA 1.455 57.466 56.048 -0.060 0.000 1.342 25 H CB 0.343 30.076 29.762 -0.049 0.000 1.389 25 H HN 0.317 nan 8.280 nan 0.000 0.511 26 E N 0.570 120.779 120.200 0.014 0.000 2.208 26 E HA 0.055 4.406 4.350 0.001 0.000 0.193 26 E C 0.900 177.465 176.600 -0.058 0.000 0.988 26 E CA 0.145 56.532 56.400 -0.023 0.000 0.828 26 E CB 0.108 29.831 29.700 0.039 0.000 0.763 26 E HN 0.369 nan 8.360 nan 0.000 0.478 27 A N 1.769 124.564 122.820 -0.040 0.000 2.587 27 A HA -0.001 4.319 4.320 0.001 0.000 0.233 27 A C 0.391 177.927 177.584 -0.081 0.000 1.049 27 A CA 0.107 52.134 52.037 -0.017 0.000 0.754 27 A CB 0.190 19.199 19.000 0.015 0.000 0.977 27 A HN 0.079 nan 8.150 nan 0.000 0.509 28 S N 1.027 116.686 115.700 -0.068 0.000 2.572 28 S HA 0.362 4.833 4.470 0.001 0.000 0.279 28 S C -0.216 174.162 174.600 -0.371 0.000 1.341 28 S CA -0.185 57.840 58.200 -0.292 0.000 1.043 28 S CB 0.825 63.915 63.200 -0.184 0.000 0.887 28 S HN 0.748 nan 8.310 nan 0.000 0.516 29 D N 0.384 120.325 120.400 -0.765 0.000 2.696 29 D HA 0.598 5.239 4.640 0.001 0.000 0.251 29 D C -1.497 174.220 176.300 -0.970 0.000 1.188 29 D CA -0.357 53.309 54.000 -0.556 0.000 0.876 29 D CB 0.482 41.104 40.800 -0.297 0.000 1.334 29 D HN 0.242 nan 8.370 nan 0.000 0.540 30 F N 2.137 121.722 119.950 -0.609 0.000 2.629 30 F HA 0.546 5.074 4.527 0.001 0.000 0.316 30 F C -1.885 173.818 175.800 -0.162 0.000 1.081 30 F CA -2.078 55.602 58.000 -0.533 0.000 0.954 30 F CB 1.263 39.747 39.000 -0.861 0.000 1.337 30 F HN 0.110 nan 8.300 nan 0.000 0.474 31 P HA 0.102 nan 4.420 nan 0.000 0.268 31 P C -0.505 176.958 177.300 0.271 0.000 1.208 31 P CA 0.134 63.345 63.100 0.185 0.000 0.777 31 P CB 0.372 32.154 31.700 0.135 0.000 0.875 32 C N 1.812 121.237 119.300 0.209 0.000 3.304 32 C HA 0.222 4.683 4.460 0.001 0.000 0.264 32 C C 1.834 176.886 174.990 0.103 0.000 2.233 32 C CA -0.267 58.867 59.018 0.194 0.000 1.661 32 C CB -1.010 26.851 27.740 0.201 0.000 3.383 32 C HN 0.649 nan 8.230 nan 0.000 0.427 33 R N 1.439 121.990 120.500 0.085 0.000 2.136 33 R HA -0.150 4.191 4.340 0.001 0.000 0.242 33 R C 2.037 178.337 176.300 -0.001 0.000 1.131 33 R CA 1.944 58.068 56.100 0.040 0.000 0.937 33 R CB -0.937 29.389 30.300 0.042 0.000 0.863 33 R HN 0.446 nan 8.270 nan 0.000 0.435 34 V N 0.628 120.550 119.914 0.013 0.000 2.282 34 V HA -0.304 3.817 4.120 0.001 0.000 0.249 34 V C 2.337 178.285 176.094 -0.244 0.000 1.057 34 V CA 2.091 64.365 62.300 -0.042 0.000 1.032 34 V CB -1.074 30.792 31.823 0.071 0.000 0.645 34 V HN 0.511 nan 8.190 nan 0.000 0.447 35 A N -0.249 122.443 122.820 -0.214 0.000 1.908 35 A HA -0.227 4.094 4.320 0.001 0.000 0.218 35 A C 2.167 179.559 177.584 -0.321 0.000 1.181 35 A CA 1.822 53.591 52.037 -0.447 0.000 0.627 35 A CB -0.432 18.567 19.000 -0.001 0.000 0.818 35 A HN 0.441 nan 8.150 nan 0.000 0.445 36 K N -0.640 119.676 120.400 -0.139 0.000 2.439 36 K HA 0.091 4.412 4.320 0.001 0.000 0.197 36 K C 0.050 176.592 176.600 -0.098 0.000 1.041 36 K CA -0.084 56.151 56.287 -0.085 0.000 0.970 36 K CB -0.719 31.766 32.500 -0.025 0.000 0.773 36 K HN 0.338 nan 8.250 nan 0.000 0.479 37 L N 3.070 124.212 121.223 -0.135 0.000 2.525 37 L HA -0.038 4.303 4.340 0.001 0.000 0.278 37 L C -0.971 175.839 176.870 -0.101 0.000 1.218 37 L CA -0.696 54.081 54.840 -0.104 0.000 0.878 37 L CB -0.023 41.969 42.059 -0.113 0.000 1.127 37 L HN 0.022 nan 8.230 nan 0.000 0.492 38 P HA -0.237 nan 4.420 nan 0.000 0.216 38 P C 0.913 178.187 177.300 -0.043 0.000 1.150 38 P CA 1.514 64.589 63.100 -0.043 0.000 0.843 38 P CB 0.010 31.695 31.700 -0.024 0.000 0.787 39 K N -1.043 119.330 120.400 -0.044 0.000 2.574 39 K HA -0.023 4.298 4.320 0.001 0.000 0.193 39 K C 0.943 177.520 176.600 -0.038 0.000 1.035 39 K CA 0.869 57.139 56.287 -0.028 0.000 0.982 39 K CB -0.583 31.907 32.500 -0.017 0.000 0.795 39 K HN 0.027 nan 8.250 nan 0.000 0.491 40 N N 0.674 119.315 118.700 -0.098 0.000 2.177 40 N HA 0.014 4.755 4.740 0.001 0.000 0.218 40 N C 0.690 176.143 175.510 -0.095 0.000 1.182 40 N CA -0.075 52.891 53.050 -0.141 0.000 0.882 40 N CB 0.578 38.773 38.487 -0.487 0.000 1.052 40 N HN 0.117 nan 8.380 nan 0.000 0.519 41 K N 2.308 122.673 120.400 -0.059 0.000 2.063 41 K HA -0.080 4.241 4.320 0.001 0.000 0.208 41 K C 1.106 177.708 176.600 0.003 0.000 1.048 41 K CA 1.131 57.401 56.287 -0.029 0.000 0.928 41 K CB -0.137 32.353 32.500 -0.018 0.000 0.713 41 K HN 0.370 nan 8.250 nan 0.000 0.442 42 N N 0.245 118.956 118.700 0.019 0.000 2.521 42 N HA -0.096 4.645 4.740 0.001 0.000 0.188 42 N C 0.774 176.321 175.510 0.061 0.000 1.146 42 N CA 0.315 53.384 53.050 0.031 0.000 0.893 42 N CB -0.045 38.462 38.487 0.032 0.000 0.975 42 N HN 0.157 nan 8.380 nan 0.000 0.451 43 R N -0.229 120.333 120.500 0.104 0.000 2.427 43 R HA 0.241 4.581 4.340 0.001 0.000 0.262 43 R C -0.503 175.906 176.300 0.181 0.000 0.943 43 R CA -0.165 56.046 56.100 0.185 0.000 1.081 43 R CB 0.179 30.684 30.300 0.343 0.000 1.166 43 R HN 0.148 nan 8.270 nan 0.000 0.534 44 N N 0.476 119.234 118.700 0.096 0.000 2.346 44 N HA 0.131 4.871 4.740 0.001 0.000 0.289 44 N C 0.057 175.537 175.510 -0.050 0.000 1.027 44 N CA -0.309 52.777 53.050 0.059 0.000 0.864 44 N CB 2.231 40.773 38.487 0.091 0.000 1.370 44 N HN -0.021 nan 8.380 nan 0.000 0.481 45 R N 1.708 122.112 120.500 -0.160 0.000 2.073 45 R HA 0.022 4.362 4.340 0.001 0.000 0.229 45 R C -0.323 175.686 176.300 -0.486 0.000 1.120 45 R CA 1.467 57.325 56.100 -0.403 0.000 0.967 45 R CB 0.183 30.109 30.300 -0.624 0.000 0.862 45 R HN 0.461 nan 8.270 nan 0.000 0.436 46 Y N -0.863 119.449 120.300 0.019 0.000 2.485 46 Y HA 0.322 4.873 4.550 0.002 0.000 0.345 46 Y C 0.894 176.807 175.900 0.022 0.000 0.998 46 Y CA -1.375 56.736 58.100 0.018 0.000 1.059 46 Y CB 1.306 39.774 38.460 0.013 0.000 1.234 46 Y HN -0.166 nan 8.280 nan 0.000 0.461 47 R N 1.106 121.732 120.500 0.211 0.000 2.066 47 R HA -0.121 4.220 4.340 0.001 0.000 0.232 47 R C 0.694 177.056 176.300 0.104 0.000 1.131 47 R CA 2.216 58.387 56.100 0.118 0.000 0.955 47 R CB -0.158 30.196 30.300 0.091 0.000 0.851 47 R HN 0.939 nan 8.270 nan 0.000 0.432 48 D N 0.018 120.481 120.400 0.105 0.000 2.340 48 D HA -0.011 4.630 4.640 0.001 0.000 0.220 48 D C -0.161 176.182 176.300 0.072 0.000 1.039 48 D CA 0.049 54.091 54.000 0.071 0.000 0.866 48 D CB 0.474 41.297 40.800 0.038 0.000 0.913 48 D HN 0.041 nan 8.370 nan 0.000 0.523 49 V N 1.131 121.112 119.914 0.111 0.000 2.284 49 V HA 0.294 4.415 4.120 0.001 0.000 0.274 49 V C -0.211 175.925 176.094 0.070 0.000 1.023 49 V CA -0.581 61.770 62.300 0.086 0.000 0.808 49 V CB 1.128 33.031 31.823 0.132 0.000 1.035 49 V HN 0.016 nan 8.190 nan 0.000 0.445 50 S N 6.049 121.764 115.700 0.026 0.000 2.566 50 S HA 0.690 5.161 4.470 0.001 0.000 0.298 50 S C -2.803 171.766 174.600 -0.052 0.000 1.083 50 S CA -1.175 57.051 58.200 0.042 0.000 0.978 50 S CB 2.672 65.921 63.200 0.081 0.000 1.073 50 S HN 0.567 nan 8.310 nan 0.000 0.491 51 P HA 0.347 nan 4.420 nan 0.000 0.286 51 P C -0.950 176.377 177.300 0.045 0.000 1.269 51 P CA -0.460 62.606 63.100 -0.056 0.000 0.787 51 P CB 0.214 31.914 31.700 0.001 0.000 0.920 52 F N 1.899 121.869 119.950 0.033 0.000 2.553 52 F HA -0.006 4.522 4.527 0.001 0.000 0.356 52 F C 1.906 177.699 175.800 -0.011 0.000 1.142 52 F CA 0.325 58.342 58.000 0.028 0.000 1.322 52 F CB -0.351 38.625 39.000 -0.041 0.000 1.126 52 F HN 0.330 nan 8.300 nan 0.000 0.599 53 D N 0.484 121.039 120.400 0.260 0.000 2.144 53 D HA -0.226 4.415 4.640 0.001 0.000 0.199 53 D C 2.041 178.421 176.300 0.132 0.000 0.984 53 D CA 2.001 56.102 54.000 0.168 0.000 0.834 53 D CB -0.440 40.450 40.800 0.149 0.000 0.955 53 D HN 0.791 nan 8.370 nan 0.000 0.465 54 H N 0.311 119.427 119.070 0.077 0.000 2.456 54 H HA 0.005 4.562 4.556 0.001 0.000 0.296 54 H C 1.443 176.804 175.328 0.055 0.000 1.079 54 H CA 1.916 57.961 56.048 -0.006 0.000 1.322 54 H CB -0.130 29.517 29.762 -0.191 0.000 1.388 54 H HN 0.062 nan 8.280 nan 0.000 0.538 55 S N 0.134 115.664 115.700 -0.283 0.000 2.666 55 S HA 0.148 4.619 4.470 0.001 0.000 0.239 55 S C 0.742 175.334 174.600 -0.014 0.000 1.031 55 S CA -0.678 57.453 58.200 -0.114 0.000 1.015 55 S CB 0.048 63.145 63.200 -0.173 0.000 0.981 55 S HN 0.626 nan 8.310 nan 0.000 0.547 56 R N 0.741 121.242 120.500 0.001 0.000 2.734 56 R HA 0.379 4.719 4.340 0.001 0.000 0.266 56 R C -0.761 175.531 176.300 -0.014 0.000 1.044 56 R CA -0.425 55.672 56.100 -0.004 0.000 1.128 56 R CB 0.034 30.357 30.300 0.039 0.000 1.010 56 R HN 0.157 nan 8.270 nan 0.000 0.461 57 I N 2.268 122.802 120.570 -0.061 0.000 2.371 57 I HA 0.113 4.284 4.170 0.001 0.000 0.290 57 I C 0.157 176.232 176.117 -0.071 0.000 1.028 57 I CA 0.027 61.289 61.300 -0.063 0.000 1.345 57 I CB 1.294 39.231 38.000 -0.104 0.000 1.407 57 I HN 0.496 nan 8.210 nan 0.000 0.501 58 K N 7.226 127.620 120.400 -0.010 0.000 2.201 58 K HA 0.468 4.788 4.320 0.001 0.000 0.278 58 K C -0.706 175.905 176.600 0.018 0.000 1.027 58 K CA -0.700 55.596 56.287 0.016 0.000 0.909 58 K CB 1.172 33.716 32.500 0.073 0.000 1.062 58 K HN 0.465 nan 8.250 nan 0.000 0.465 59 L N 2.821 124.028 121.223 -0.028 0.000 2.417 59 L HA 0.111 4.452 4.340 0.001 0.000 0.268 59 L C 0.805 177.740 176.870 0.107 0.000 1.158 59 L CA -0.206 54.602 54.840 -0.054 0.000 0.819 59 L CB 0.211 42.211 42.059 -0.099 0.000 1.112 59 L HN 0.636 nan 8.230 nan 0.000 0.458 60 H N 1.556 120.632 119.070 0.011 0.000 2.820 60 H HA 0.080 4.637 4.556 0.001 0.000 0.291 60 H C -0.337 175.007 175.328 0.026 0.000 1.412 60 H CA -0.451 55.613 56.048 0.026 0.000 1.176 60 H CB -0.014 29.777 29.762 0.049 0.000 1.467 60 H HN 0.472 nan 8.280 nan 0.000 0.517 61 Q N -0.055 119.816 119.800 0.118 0.000 2.330 61 Q HA 0.228 4.569 4.340 0.001 0.000 0.269 61 Q C -0.153 175.878 176.000 0.053 0.000 1.022 61 Q CA -0.792 55.055 55.803 0.073 0.000 0.796 61 Q CB 1.737 30.501 28.738 0.044 0.000 1.271 61 Q HN 0.346 nan 8.270 nan 0.000 0.450 62 E N 1.922 122.150 120.200 0.048 0.000 2.401 62 E HA -0.216 4.135 4.350 0.001 0.000 0.199 62 E C 0.311 176.929 176.600 0.031 0.000 1.023 62 E CA 1.249 57.671 56.400 0.036 0.000 0.859 62 E CB 0.222 29.941 29.700 0.031 0.000 0.780 62 E HN 0.781 nan 8.360 nan 0.000 0.523 63 D N 0.997 121.416 120.400 0.031 0.000 2.096 63 D HA -0.112 4.529 4.640 0.001 0.000 0.214 63 D C 0.362 176.675 176.300 0.021 0.000 0.974 63 D CA 0.911 54.928 54.000 0.028 0.000 0.890 63 D CB 0.261 41.081 40.800 0.034 0.000 1.016 63 D HN -0.077 nan 8.370 nan 0.000 0.447 64 N N -0.507 118.197 118.700 0.007 0.000 2.519 64 N HA 0.125 4.866 4.740 0.001 0.000 0.286 64 N C -1.475 174.022 175.510 -0.023 0.000 1.079 64 N CA -0.485 52.568 53.050 0.005 0.000 0.878 64 N CB 1.556 40.046 38.487 0.005 0.000 1.375 64 N HN 0.149 nan 8.380 nan 0.000 0.514 65 D N 1.888 122.297 120.400 0.016 0.000 2.325 65 D HA -0.029 4.612 4.640 0.001 0.000 0.234 65 D C -0.201 176.098 176.300 -0.002 0.000 1.122 65 D CA -0.039 53.962 54.000 0.002 0.000 0.850 65 D CB -0.621 40.203 40.800 0.040 0.000 0.921 65 D HN 0.398 nan 8.370 nan 0.000 0.513 66 Y N 0.918 121.156 120.300 -0.103 0.000 2.336 66 Y HA 0.450 5.000 4.550 0.001 0.000 0.335 66 Y C -0.625 175.201 175.900 -0.123 0.000 1.046 66 Y CA -0.972 57.075 58.100 -0.089 0.000 1.198 66 Y CB 0.532 38.958 38.460 -0.056 0.000 1.182 66 Y HN 0.038 nan 8.280 nan 0.000 0.502 67 I N 6.663 126.665 120.570 -0.948 0.000 2.644 67 I HA 0.251 4.422 4.170 0.001 0.000 0.291 67 I C -1.305 174.261 176.117 -0.918 0.000 1.180 67 I CA -0.812 60.071 61.300 -0.695 0.000 1.040 67 I CB 1.311 39.104 38.000 -0.346 0.000 1.255 67 I HN 0.643 nan 8.210 nan 0.000 0.422 68 N N 6.831 125.146 118.700 -0.642 0.000 2.434 68 N HA 0.456 5.197 4.740 0.001 0.000 0.273 68 N C -1.146 174.234 175.510 -0.216 0.000 1.210 68 N CA 0.358 53.200 53.050 -0.346 0.000 0.992 68 N CB 0.283 38.728 38.487 -0.069 0.000 1.355 68 N HN 0.697 nan 8.380 nan 0.000 0.495 69 A N 1.845 124.536 122.820 -0.214 0.000 2.589 69 A HA 0.662 4.983 4.320 0.001 0.000 0.296 69 A C -1.077 176.447 177.584 -0.100 0.000 1.062 69 A CA -0.682 51.273 52.037 -0.138 0.000 0.686 69 A CB 1.183 20.084 19.000 -0.165 0.000 1.282 69 A HN 0.382 nan 8.150 nan 0.000 0.404 70 S N 0.387 116.053 115.700 -0.056 0.000 2.538 70 S HA 0.613 5.083 4.470 0.001 0.000 0.288 70 S C -1.016 173.592 174.600 0.013 0.000 1.108 70 S CA -0.486 57.702 58.200 -0.021 0.000 0.971 70 S CB 1.526 64.715 63.200 -0.019 0.000 1.041 70 S HN 1.138 nan 8.310 nan 0.000 0.483 71 L N 3.878 125.118 121.223 0.028 0.000 2.276 71 L HA 0.595 4.936 4.340 0.001 0.000 0.286 71 L C -1.127 175.750 176.870 0.010 0.000 1.061 71 L CA 0.025 54.876 54.840 0.019 0.000 0.807 71 L CB 0.147 42.211 42.059 0.007 0.000 1.177 71 L HN 0.649 nan 8.230 nan 0.000 0.429 72 I N 5.807 126.350 120.570 -0.045 0.000 2.388 72 I HA 0.288 4.459 4.170 0.001 0.000 0.281 72 I C -0.089 175.804 176.117 -0.373 0.000 1.046 72 I CA -0.483 60.662 61.300 -0.259 0.000 1.187 72 I CB 0.505 38.511 38.000 0.010 0.000 1.351 72 I HN 0.537 nan 8.210 nan 0.000 0.472 73 K N 6.669 126.646 120.400 -0.705 0.000 2.284 73 K HA 0.401 4.722 4.320 0.001 0.000 0.287 73 K C -0.432 175.921 176.600 -0.411 0.000 1.081 73 K CA -0.515 55.519 56.287 -0.421 0.000 0.910 73 K CB 0.830 33.178 32.500 -0.253 0.000 1.088 73 K HN 0.425 nan 8.250 nan 0.000 0.478 74 M N 3.473 122.957 119.600 -0.193 0.000 2.495 74 M HA 0.077 4.557 4.480 0.001 0.000 0.346 74 M C 0.784 177.061 176.300 -0.038 0.000 1.251 74 M CA -0.219 55.041 55.300 -0.067 0.000 1.249 74 M CB 0.491 33.111 32.600 0.033 0.000 1.229 74 M HN 0.506 nan 8.290 nan 0.000 0.450 75 E N 1.866 122.058 120.200 -0.013 0.000 2.065 75 E HA -0.222 4.128 4.350 0.001 0.000 0.201 75 E C 1.637 178.238 176.600 0.001 0.000 1.016 75 E CA 1.828 58.228 56.400 -0.000 0.000 0.818 75 E CB 0.232 29.951 29.700 0.031 0.000 0.749 75 E HN 0.523 nan 8.360 nan 0.000 0.453 76 E N -0.562 119.649 120.200 0.018 0.000 2.038 76 E HA -0.188 4.163 4.350 0.001 0.000 0.195 76 E C 1.867 178.466 176.600 -0.001 0.000 1.000 76 E CA 1.386 57.794 56.400 0.013 0.000 0.803 76 E CB -0.288 29.428 29.700 0.027 0.000 0.750 76 E HN 0.289 nan 8.360 nan 0.000 0.448 77 A N 0.159 122.979 122.820 0.000 0.000 2.168 77 A HA -0.075 4.246 4.320 0.001 0.000 0.215 77 A C 0.666 178.227 177.584 -0.039 0.000 1.152 77 A CA 0.451 52.480 52.037 -0.012 0.000 0.716 77 A CB 0.051 19.056 19.000 0.008 0.000 0.794 77 A HN 0.270 nan 8.150 nan 0.000 0.465 78 Q N -1.372 118.401 119.800 -0.047 0.000 2.460 78 Q HA -0.177 4.164 4.340 0.001 0.000 0.311 78 Q C -0.177 175.756 176.000 -0.113 0.000 1.396 78 Q CA 1.288 57.050 55.803 -0.069 0.000 0.838 78 Q CB -1.334 27.371 28.738 -0.056 0.000 1.140 78 Q HN 0.849 nan 8.270 nan 0.000 0.415 79 R N -0.460 119.947 120.500 -0.156 0.000 2.548 79 R HA 0.581 4.922 4.340 0.001 0.000 0.280 79 R C -1.066 174.984 176.300 -0.416 0.000 1.061 79 R CA -0.252 55.666 56.100 -0.302 0.000 0.915 79 R CB 1.520 31.617 30.300 -0.338 0.000 1.210 79 R HN 0.075 nan 8.270 nan 0.000 0.442 80 S N 2.032 117.440 115.700 -0.487 0.000 2.568 80 S HA 0.692 5.163 4.470 0.001 0.000 0.302 80 S C -1.641 172.645 174.600 -0.524 0.000 1.082 80 S CA -0.434 57.537 58.200 -0.381 0.000 1.009 80 S CB 1.007 64.087 63.200 -0.200 0.000 1.069 80 S HN 0.433 nan 8.310 nan 0.000 0.500 81 Y N -0.001 120.263 120.300 -0.060 0.000 2.597 81 Y HA 0.578 5.129 4.550 0.001 0.000 0.340 81 Y C -0.540 175.339 175.900 -0.034 0.000 1.097 81 Y CA -0.946 57.142 58.100 -0.021 0.000 1.037 81 Y CB 1.134 39.604 38.460 0.017 0.000 1.305 81 Y HN 0.406 nan 8.280 nan 0.000 0.463 82 I N 3.632 124.286 120.570 0.140 0.000 2.411 82 I HA 0.310 4.481 4.170 0.001 0.000 0.284 82 I C -1.051 175.097 176.117 0.052 0.000 1.012 82 I CA -0.478 60.849 61.300 0.045 0.000 1.119 82 I CB 1.003 38.983 38.000 -0.033 0.000 1.261 82 I HN 0.335 nan 8.210 nan 0.000 0.448 83 L N 5.288 126.538 121.223 0.043 0.000 2.312 83 L HA 0.575 4.915 4.340 0.001 0.000 0.281 83 L C 0.145 177.025 176.870 0.015 0.000 1.070 83 L CA 0.012 54.876 54.840 0.040 0.000 0.805 83 L CB 1.712 43.792 42.059 0.034 0.000 1.174 83 L HN 0.556 nan 8.230 nan 0.000 0.434 84 T N 1.322 115.903 114.554 0.045 0.000 2.821 84 T HA 0.307 4.658 4.350 0.001 0.000 0.306 84 T C -1.061 173.659 174.700 0.033 0.000 1.313 84 T CA -0.634 61.475 62.100 0.014 0.000 1.012 84 T CB 1.950 70.811 68.868 -0.011 0.000 1.298 84 T HN 0.689 nan 8.240 nan 0.000 0.502 85 Q N 1.178 120.955 119.800 -0.038 0.000 2.317 85 Q HA 0.617 4.957 4.340 0.001 0.000 0.229 85 Q C 0.546 176.403 176.000 -0.239 0.000 0.984 85 Q CA -0.871 54.891 55.803 -0.068 0.000 0.911 85 Q CB 0.425 29.110 28.738 -0.090 0.000 1.217 85 Q HN 0.765 nan 8.270 nan 0.000 0.501 86 G N 2.268 110.908 108.800 -0.267 0.000 2.340 86 G HA2 0.235 4.196 3.960 0.001 0.000 0.245 86 G HA3 0.235 4.196 3.960 0.001 0.000 0.245 86 G C -2.185 172.436 174.900 -0.466 0.000 1.294 86 G CA -0.937 43.846 45.100 -0.529 0.000 0.896 86 G HN 0.585 nan 8.290 nan 0.000 0.522 87 P HA 0.051 nan 4.420 nan 0.000 0.266 87 P C 0.103 177.253 177.300 -0.250 0.000 1.195 87 P CA 0.018 62.841 63.100 -0.461 0.000 0.768 87 P CB 1.116 32.376 31.700 -0.734 0.000 0.838 88 L N 5.162 126.285 121.223 -0.166 0.000 2.439 88 L HA 0.224 4.565 4.340 0.001 0.000 0.259 88 L C -0.998 175.831 176.870 -0.067 0.000 1.129 88 L CA -1.994 52.783 54.840 -0.105 0.000 0.803 88 L CB 0.067 42.077 42.059 -0.081 0.000 1.161 88 L HN 0.215 nan 8.230 nan 0.000 0.462 89 P HA -0.170 nan 4.420 nan 0.000 0.217 89 P C 0.557 177.848 177.300 -0.015 0.000 1.148 89 P CA 1.306 64.396 63.100 -0.016 0.000 0.828 89 P CB -0.012 31.677 31.700 -0.017 0.000 0.783 90 N N -1.899 116.782 118.700 -0.032 0.000 2.270 90 N HA 0.005 4.746 4.740 0.001 0.000 0.198 90 N C 0.510 175.939 175.510 -0.136 0.000 1.117 90 N CA 0.867 53.888 53.050 -0.049 0.000 0.845 90 N CB -0.477 38.002 38.487 -0.014 0.000 0.980 90 N HN 0.167 nan 8.380 nan 0.000 0.486 91 T N -4.142 110.332 114.554 -0.134 0.000 3.170 91 T HA 0.224 4.574 4.350 0.001 0.000 0.288 91 T C 1.299 175.887 174.700 -0.186 0.000 0.992 91 T CA -0.272 61.704 62.100 -0.207 0.000 0.909 91 T CB -1.018 67.845 68.868 -0.009 0.000 1.133 91 T HN 0.121 nan 8.240 nan 0.000 0.530 92 C N 1.290 120.515 119.300 -0.126 0.000 2.432 92 C HA 0.241 4.702 4.460 0.001 0.000 0.280 92 C C 2.956 177.809 174.990 -0.228 0.000 1.353 92 C CA 0.758 59.713 59.018 -0.105 0.000 1.766 92 C CB -1.307 26.546 27.740 0.188 0.000 1.924 92 C HN 0.785 nan 8.230 nan 0.000 0.509 93 G N -0.658 108.037 108.800 -0.176 0.000 2.430 93 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 93 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 93 G C 1.149 176.019 174.900 -0.049 0.000 1.146 93 G CA 0.458 45.466 45.100 -0.154 0.000 0.793 93 G HN 0.706 nan 8.290 nan 0.000 0.537 94 H N -1.208 117.840 119.070 -0.037 0.000 2.333 94 H HA 0.016 4.572 4.556 0.001 0.000 0.302 94 H C 2.187 177.437 175.328 -0.130 0.000 1.075 94 H CA 0.919 56.929 56.048 -0.063 0.000 1.348 94 H CB -0.109 29.616 29.762 -0.061 0.000 1.393 94 H HN 0.329 nan 8.280 nan 0.000 0.509 95 F N 0.520 120.318 119.950 -0.253 0.000 2.091 95 F HA -0.292 4.236 4.527 0.001 0.000 0.299 95 F C 1.533 177.002 175.800 -0.552 0.000 1.103 95 F CA 1.572 59.266 58.000 -0.511 0.000 1.228 95 F CB -0.368 38.143 39.000 -0.815 0.000 0.984 95 F HN 0.143 nan 8.300 nan 0.000 0.477 96 W N 0.622 121.874 121.300 -0.080 0.000 2.467 96 W HA -0.033 4.627 4.660 0.000 0.000 0.275 96 W C 2.534 179.013 176.519 -0.066 0.000 1.239 96 W CA 0.943 58.219 57.345 -0.115 0.000 1.266 96 W CB -0.425 28.889 29.460 -0.243 0.000 1.112 96 W HN 0.102 nan 8.180 nan 0.000 0.576 97 E N 0.892 121.152 120.200 0.100 0.000 2.031 97 E HA -0.302 4.049 4.350 0.001 0.000 0.193 97 E C 2.152 178.769 176.600 0.028 0.000 0.994 97 E CA 1.752 58.204 56.400 0.088 0.000 0.800 97 E CB -0.383 29.354 29.700 0.060 0.000 0.752 97 E HN 0.272 nan 8.360 nan 0.000 0.447 98 M N 0.458 119.988 119.600 -0.116 0.000 2.082 98 M HA -0.191 4.290 4.480 0.001 0.000 0.258 98 M C 2.134 178.316 176.300 -0.196 0.000 1.069 98 M CA 1.649 56.821 55.300 -0.214 0.000 1.102 98 M CB -0.114 32.297 32.600 -0.315 0.000 1.336 98 M HN 0.069 nan 8.290 nan 0.000 0.404 99 V N 0.156 119.921 119.914 -0.247 0.000 2.287 99 V HA -0.325 3.796 4.120 0.001 0.000 0.248 99 V C 2.166 178.294 176.094 0.056 0.000 1.053 99 V CA 2.387 64.598 62.300 -0.149 0.000 1.027 99 V CB -1.151 30.599 31.823 -0.121 0.000 0.646 99 V HN 0.793 nan 8.190 nan 0.000 0.447 100 W N 1.179 122.478 121.300 -0.001 0.000 2.354 100 W HA -0.161 4.501 4.660 0.003 0.000 0.315 100 W C 2.364 178.870 176.519 -0.022 0.000 1.206 100 W CA 2.044 59.406 57.345 0.028 0.000 1.290 100 W CB -0.244 29.250 29.460 0.058 0.000 1.152 100 W HN 0.367 nan 8.180 nan 0.000 0.489 101 E N -0.156 120.114 120.200 0.118 0.000 2.110 101 E HA -0.255 4.096 4.350 0.001 0.000 0.193 101 E C 1.937 178.471 176.600 -0.110 0.000 0.988 101 E CA 1.177 57.541 56.400 -0.060 0.000 0.804 101 E CB -0.302 29.153 29.700 -0.408 0.000 0.745 101 E HN 0.210 nan 8.360 nan 0.000 0.458 102 Q N 0.382 120.108 119.800 -0.124 0.000 2.444 102 Q HA 0.031 4.372 4.340 0.001 0.000 0.206 102 Q C -0.154 175.793 176.000 -0.089 0.000 0.948 102 Q CA 0.257 56.004 55.803 -0.094 0.000 0.946 102 Q CB 0.179 28.852 28.738 -0.109 0.000 1.027 102 Q HN 0.218 nan 8.270 nan 0.000 0.513 103 K N 0.717 121.037 120.400 -0.134 0.000 3.148 103 K HA -0.113 4.208 4.320 0.001 0.000 0.267 103 K C -0.560 175.999 176.600 -0.069 0.000 0.996 103 K CA 0.271 56.467 56.287 -0.152 0.000 0.737 103 K CB -1.896 30.524 32.500 -0.134 0.000 1.308 103 K HN 0.073 nan 8.250 nan 0.000 0.470 104 S N -0.161 115.503 115.700 -0.060 0.000 2.592 104 S HA 0.219 4.690 4.470 0.001 0.000 0.271 104 S C 1.364 175.954 174.600 -0.016 0.000 1.326 104 S CA -0.564 57.619 58.200 -0.029 0.000 1.024 104 S CB 1.880 65.054 63.200 -0.044 0.000 0.921 104 S HN 0.522 nan 8.310 nan 0.000 0.527 105 R N 1.280 121.748 120.500 -0.052 0.000 2.119 105 R HA 0.258 4.599 4.340 0.001 0.000 0.202 105 R C 0.892 177.201 176.300 0.015 0.000 1.114 105 R CA 0.481 56.512 56.100 -0.115 0.000 1.089 105 R CB -0.310 29.694 30.300 -0.494 0.000 1.000 105 R HN 0.685 nan 8.270 nan 0.000 0.487 106 G N 0.198 109.028 108.800 0.050 0.000 2.461 106 G HA2 0.536 4.497 3.960 0.001 0.000 0.329 106 G HA3 0.536 4.497 3.960 0.001 0.000 0.329 106 G C -1.464 173.540 174.900 0.173 0.000 1.170 106 G CA -0.454 44.756 45.100 0.182 0.000 0.935 106 G HN 0.045 nan 8.290 nan 0.000 0.492 107 V N 0.163 120.214 119.914 0.228 0.000 2.668 107 V HA 0.388 4.509 4.120 0.001 0.000 0.304 107 V C -0.657 175.484 176.094 0.079 0.000 1.071 107 V CA -0.609 61.818 62.300 0.212 0.000 0.894 107 V CB 1.965 34.062 31.823 0.456 0.000 1.008 107 V HN 0.559 nan 8.190 nan 0.000 0.425 108 V N 5.753 125.648 119.914 -0.032 0.000 2.326 108 V HA 0.465 4.586 4.120 0.001 0.000 0.281 108 V C -0.075 175.799 176.094 -0.367 0.000 1.015 108 V CA -0.298 61.890 62.300 -0.186 0.000 0.823 108 V CB 1.453 33.047 31.823 -0.382 0.000 1.009 108 V HN 0.914 nan 8.190 nan 0.000 0.436 109 M N 5.868 125.206 119.600 -0.438 0.000 2.080 109 M HA 0.487 4.967 4.480 0.001 0.000 0.350 109 M C -0.324 175.825 176.300 -0.252 0.000 1.173 109 M CA -0.253 54.680 55.300 -0.612 0.000 1.052 109 M CB 0.787 32.984 32.600 -0.673 0.000 1.577 109 M HN 0.574 nan 8.290 nan 0.000 0.455 110 L N 4.883 125.974 121.223 -0.221 0.000 2.872 110 L HA 0.343 4.684 4.340 0.001 0.000 0.245 110 L C -0.406 176.463 176.870 -0.002 0.000 1.211 110 L CA -0.352 54.458 54.840 -0.050 0.000 1.013 110 L CB -0.844 41.146 42.059 -0.115 0.000 1.326 110 L HN 0.759 nan 8.230 nan 0.000 0.525 111 N N -1.302 117.426 118.700 0.048 0.000 2.525 111 N HA 0.561 5.302 4.740 0.001 0.000 0.270 111 N C -0.757 174.912 175.510 0.264 0.000 1.321 111 N CA -1.051 52.065 53.050 0.109 0.000 0.797 111 N CB 1.416 39.945 38.487 0.070 0.000 1.529 111 N HN -0.095 nan 8.380 nan 0.000 0.491 112 R N 0.270 120.912 120.500 0.236 0.000 2.540 112 R HA 0.358 4.699 4.340 0.001 0.000 0.287 112 R C 0.723 177.154 176.300 0.220 0.000 0.980 112 R CA -0.854 55.419 56.100 0.289 0.000 0.966 112 R CB 1.615 32.012 30.300 0.162 0.000 1.106 112 R HN 0.435 nan 8.270 nan 0.000 0.480 113 V N 2.006 122.066 119.914 0.243 0.000 2.453 113 V HA -0.201 3.920 4.120 0.001 0.000 0.252 113 V C 0.963 177.115 176.094 0.096 0.000 1.068 113 V CA 1.661 64.058 62.300 0.161 0.000 1.070 113 V CB -0.340 31.545 31.823 0.105 0.000 0.664 113 V HN 0.671 nan 8.190 nan 0.000 0.461 114 M N 0.115 119.766 119.600 0.085 0.000 2.142 114 M HA 0.453 4.934 4.480 0.001 0.000 0.299 114 M C -1.249 175.078 176.300 0.046 0.000 0.960 114 M CA -0.160 55.172 55.300 0.053 0.000 0.920 114 M CB 1.732 34.353 32.600 0.035 0.000 1.541 114 M HN 0.120 nan 8.290 nan 0.000 0.429 115 E N 3.739 123.957 120.200 0.029 0.000 2.272 115 E HA 0.365 4.716 4.350 0.001 0.000 0.269 115 E C -1.036 175.548 176.600 -0.027 0.000 0.877 115 E CA -0.813 55.586 56.400 -0.002 0.000 0.755 115 E CB 1.923 31.616 29.700 -0.011 0.000 1.192 115 E HN 0.689 nan 8.360 nan 0.000 0.422 116 K N 1.175 121.547 120.400 -0.046 0.000 3.096 116 K HA -0.247 4.074 4.320 0.001 0.000 0.266 116 K C 0.610 177.220 176.600 0.018 0.000 1.043 116 K CA 0.595 56.863 56.287 -0.032 0.000 0.758 116 K CB -1.507 30.930 32.500 -0.104 0.000 1.260 116 K HN 1.065 nan 8.250 nan 0.000 0.481 117 G N -0.838 107.976 108.800 0.022 0.000 2.180 117 G HA2 -0.370 3.591 3.960 0.001 0.000 0.263 117 G HA3 -0.370 3.591 3.960 0.001 0.000 0.263 117 G C -0.039 174.878 174.900 0.027 0.000 0.989 117 G CA 0.756 45.873 45.100 0.028 0.000 0.692 117 G HN 0.448 nan 8.290 nan 0.000 0.526 118 S N -1.001 114.715 115.700 0.027 0.000 2.599 118 S HA 0.703 5.173 4.470 0.001 0.000 0.294 118 S C -0.032 174.588 174.600 0.033 0.000 1.094 118 S CA -0.834 57.385 58.200 0.032 0.000 0.931 118 S CB 1.793 65.018 63.200 0.042 0.000 1.093 118 S HN 0.387 nan 8.310 nan 0.000 0.488 119 L N 3.038 124.280 121.223 0.031 0.000 2.295 119 L HA 0.344 4.685 4.340 0.001 0.000 0.288 119 L C 0.904 177.798 176.870 0.039 0.000 1.079 119 L CA -0.425 54.432 54.840 0.030 0.000 0.830 119 L CB 0.239 42.305 42.059 0.012 0.000 1.200 119 L HN 0.509 nan 8.230 nan 0.000 0.438 120 K N 1.574 122.009 120.400 0.058 0.000 2.444 120 K HA 0.156 4.477 4.320 0.001 0.000 0.193 120 K C 0.074 176.706 176.600 0.053 0.000 1.024 120 K CA 0.208 56.541 56.287 0.076 0.000 1.077 120 K CB 0.059 32.614 32.500 0.092 0.000 0.833 120 K HN 0.647 nan 8.250 nan 0.000 0.517 121 C N -1.257 118.072 119.300 0.047 0.000 3.292 121 C HA 0.696 5.157 4.460 0.001 0.000 0.338 121 C C -1.138 173.879 174.990 0.045 0.000 1.323 121 C CA -0.808 58.233 59.018 0.038 0.000 1.232 121 C CB 0.923 28.741 27.740 0.130 0.000 1.517 121 C HN 0.368 nan 8.230 nan 0.000 0.470 122 A N 1.923 124.768 122.820 0.043 0.000 2.293 122 A HA 0.645 4.966 4.320 0.001 0.000 0.302 122 A C -0.222 177.402 177.584 0.068 0.000 1.119 122 A CA -0.089 51.973 52.037 0.042 0.000 0.823 122 A CB 0.598 19.612 19.000 0.024 0.000 1.097 122 A HN 1.021 nan 8.150 nan 0.000 0.491 123 Q N 1.240 120.976 119.800 -0.107 0.000 2.664 123 Q HA 0.244 4.585 4.340 0.001 0.000 0.223 123 Q C -0.186 175.685 176.000 -0.214 0.000 1.298 123 Q CA 0.266 55.816 55.803 -0.421 0.000 0.965 123 Q CB -0.594 27.883 28.738 -0.435 0.000 1.510 123 Q HN 0.723 nan 8.270 nan 0.000 0.567 124 Y N 0.967 121.251 120.300 -0.028 0.000 2.511 124 Y HA 0.276 4.826 4.550 0.001 0.000 0.279 124 Y C -0.367 175.855 175.900 0.536 0.000 1.157 124 Y CA -1.067 57.194 58.100 0.268 0.000 1.300 124 Y CB -0.340 38.204 38.460 0.139 0.000 1.052 124 Y HN 0.407 nan 8.280 nan 0.000 0.529 125 W N 0.995 122.204 121.300 -0.151 0.000 2.799 125 W HA 0.790 5.451 4.660 0.002 0.000 0.349 125 W C -3.088 173.356 176.519 -0.125 0.000 1.100 125 W CA -3.157 54.111 57.345 -0.129 0.000 1.174 125 W CB 0.748 29.971 29.460 -0.395 0.000 1.427 125 W HN -0.337 nan 8.180 nan 0.000 0.547 126 P HA 0.122 nan 4.420 nan 0.000 0.278 126 P C -0.511 176.754 177.300 -0.058 0.000 1.238 126 P CA 0.254 63.290 63.100 -0.105 0.000 0.794 126 P CB 2.097 33.768 31.700 -0.049 0.000 0.955 127 Q N 0.601 120.323 119.800 -0.130 0.000 2.394 127 Q HA 0.111 4.452 4.340 0.001 0.000 0.218 127 Q C 0.266 176.259 176.000 -0.012 0.000 0.907 127 Q CA 0.680 56.453 55.803 -0.051 0.000 0.919 127 Q CB 0.406 29.072 28.738 -0.119 0.000 1.051 127 Q HN 0.378 nan 8.270 nan 0.000 0.538 128 K N 1.832 122.209 120.400 -0.039 0.000 2.307 128 K HA 0.081 4.402 4.320 0.001 0.000 0.263 128 K C 0.410 176.993 176.600 -0.028 0.000 0.973 128 K CA -0.097 56.172 56.287 -0.030 0.000 0.846 128 K CB 1.592 34.067 32.500 -0.043 0.000 1.100 128 K HN 0.174 nan 8.250 nan 0.000 0.438 129 E N 2.051 122.241 120.200 -0.016 0.000 2.333 129 E HA -0.202 4.149 4.350 0.001 0.000 0.198 129 E C -0.095 176.488 176.600 -0.029 0.000 1.007 129 E CA 1.396 57.785 56.400 -0.018 0.000 0.845 129 E CB 0.085 29.779 29.700 -0.010 0.000 0.766 129 E HN 0.519 nan 8.360 nan 0.000 0.507 130 E N 1.654 121.836 120.200 -0.031 0.000 2.502 130 E HA -0.000 4.351 4.350 0.001 0.000 0.194 130 E C 0.061 176.633 176.600 -0.046 0.000 1.062 130 E CA 0.424 56.803 56.400 -0.035 0.000 0.867 130 E CB -0.129 29.553 29.700 -0.031 0.000 0.888 130 E HN 0.389 nan 8.360 nan 0.000 0.510 131 K N 0.670 121.037 120.400 -0.055 0.000 2.723 131 K HA 0.306 4.627 4.320 0.001 0.000 0.229 131 K C -1.193 175.353 176.600 -0.089 0.000 1.022 131 K CA -0.782 55.462 56.287 -0.072 0.000 1.045 131 K CB 0.808 33.263 32.500 -0.075 0.000 1.227 131 K HN -0.200 nan 8.250 nan 0.000 0.516 132 E N 2.982 123.125 120.200 -0.094 0.000 2.374 132 E HA 0.277 4.628 4.350 0.001 0.000 0.260 132 E C -0.238 176.257 176.600 -0.175 0.000 1.101 132 E CA -0.415 55.915 56.400 -0.117 0.000 0.907 132 E CB 0.563 30.202 29.700 -0.103 0.000 1.014 132 E HN 0.478 nan 8.360 nan 0.000 0.427 133 M N 1.325 120.783 119.600 -0.236 0.000 2.363 133 M HA 0.451 4.931 4.480 0.001 0.000 0.343 133 M C -0.531 175.442 176.300 -0.545 0.000 1.165 133 M CA -0.394 54.652 55.300 -0.423 0.000 1.046 133 M CB 1.094 33.385 32.600 -0.515 0.000 1.648 133 M HN 0.376 nan 8.290 nan 0.000 0.452 134 I N 2.800 123.008 120.570 -0.603 0.000 2.439 134 I HA 0.291 4.462 4.170 0.001 0.000 0.285 134 I C -1.313 174.498 176.117 -0.509 0.000 1.021 134 I CA -0.444 60.589 61.300 -0.445 0.000 1.091 134 I CB 1.370 39.239 38.000 -0.219 0.000 1.242 134 I HN 0.557 nan 8.210 nan 0.000 0.439 135 F N 5.266 125.204 119.950 -0.020 0.000 2.406 135 F HA 0.251 4.778 4.527 0.001 0.000 0.358 135 F C 1.460 177.258 175.800 -0.004 0.000 1.161 135 F CA -0.475 57.531 58.000 0.009 0.000 1.185 135 F CB 0.190 39.230 39.000 0.068 0.000 1.421 135 F HN 0.471 nan 8.300 nan 0.000 0.576 136 E N 1.557 121.797 120.200 0.067 0.000 2.068 136 E HA -0.294 4.057 4.350 0.001 0.000 0.207 136 E C 2.049 178.690 176.600 0.068 0.000 1.032 136 E CA 2.244 58.669 56.400 0.041 0.000 0.839 136 E CB -0.170 29.539 29.700 0.014 0.000 0.758 136 E HN 0.683 nan 8.360 nan 0.000 0.457 137 D N -0.484 119.969 120.400 0.088 0.000 2.116 137 D HA -0.180 4.461 4.640 0.001 0.000 0.193 137 D C 1.664 178.028 176.300 0.106 0.000 0.998 137 D CA 2.274 56.329 54.000 0.092 0.000 0.836 137 D CB -1.001 39.855 40.800 0.092 0.000 0.951 137 D HN 0.377 nan 8.370 nan 0.000 0.449 138 T N -3.463 111.170 114.554 0.132 0.000 3.107 138 T HA 0.068 4.418 4.350 0.001 0.000 0.249 138 T C 0.610 175.348 174.700 0.063 0.000 1.096 138 T CA 0.137 62.304 62.100 0.112 0.000 1.012 138 T CB -0.666 68.281 68.868 0.132 0.000 0.977 138 T HN 0.170 nan 8.240 nan 0.000 0.527 139 N N 0.670 119.409 118.700 0.064 0.000 2.705 139 N HA -0.138 4.603 4.740 0.001 0.000 0.255 139 N C -1.112 174.380 175.510 -0.029 0.000 1.008 139 N CA 0.353 53.410 53.050 0.012 0.000 0.742 139 N CB -1.765 36.712 38.487 -0.016 0.000 0.906 139 N HN 0.685 nan 8.380 nan 0.000 0.541 140 L N -0.308 120.946 121.223 0.051 0.000 2.401 140 L HA 0.495 4.836 4.340 0.001 0.000 0.266 140 L C 0.218 177.154 176.870 0.110 0.000 0.991 140 L CA -0.839 54.016 54.840 0.025 0.000 0.818 140 L CB 2.046 44.154 42.059 0.082 0.000 1.321 140 L HN 0.065 nan 8.230 nan 0.000 0.413 141 K N 2.344 122.744 120.400 -0.000 0.000 2.203 141 K HA 0.713 5.034 4.320 0.001 0.000 0.251 141 K C -1.819 174.758 176.600 -0.039 0.000 0.944 141 K CA -0.729 55.533 56.287 -0.043 0.000 0.829 141 K CB 2.214 34.668 32.500 -0.076 0.000 1.125 141 K HN 0.386 nan 8.250 nan 0.000 0.430 142 L N 1.910 123.083 121.223 -0.084 0.000 2.410 142 L HA 0.480 4.821 4.340 0.001 0.000 0.270 142 L C -1.477 175.325 176.870 -0.115 0.000 0.983 142 L CA 0.074 54.835 54.840 -0.131 0.000 0.822 142 L CB 2.274 44.224 42.059 -0.181 0.000 1.285 142 L HN 0.618 nan 8.230 nan 0.000 0.409 143 T N 5.011 119.511 114.554 -0.090 0.000 2.886 143 T HA 0.476 4.826 4.350 0.001 0.000 0.292 143 T C -1.040 173.639 174.700 -0.034 0.000 1.012 143 T CA -0.394 61.672 62.100 -0.058 0.000 0.982 143 T CB 1.604 70.446 68.868 -0.044 0.000 1.018 143 T HN 0.537 nan 8.240 nan 0.000 0.451 144 L N 4.608 125.822 121.223 -0.015 0.000 2.313 144 L HA 0.334 4.675 4.340 0.001 0.000 0.282 144 L C 0.564 177.434 176.870 0.000 0.000 1.092 144 L CA 0.072 54.918 54.840 0.010 0.000 0.831 144 L CB 0.001 42.080 42.059 0.035 0.000 1.159 144 L HN 0.622 nan 8.230 nan 0.000 0.442 145 I N 2.206 122.776 120.570 0.000 0.000 3.081 145 I HA 0.191 4.362 4.170 0.001 0.000 0.274 145 I C 0.653 176.771 176.117 0.001 0.000 1.178 145 I CA 0.867 62.167 61.300 -0.000 0.000 1.460 145 I CB -0.800 37.200 38.000 0.001 0.000 1.137 145 I HN 0.772 nan 8.210 nan 0.000 0.443 146 S N 0.770 116.470 115.700 0.001 0.000 2.645 146 S HA 0.527 4.997 4.470 0.001 0.000 0.268 146 S C -1.086 173.511 174.600 -0.003 0.000 1.110 146 S CA -0.948 57.252 58.200 -0.001 0.000 0.823 146 S CB 2.203 65.401 63.200 -0.003 0.000 1.091 146 S HN 0.297 nan 8.310 nan 0.000 0.466 147 E N -0.081 120.116 120.200 -0.006 0.000 2.375 147 E HA 0.602 4.953 4.350 0.001 0.000 0.280 147 E C -2.266 174.316 176.600 -0.029 0.000 0.972 147 E CA -0.732 55.660 56.400 -0.013 0.000 0.782 147 E CB 1.829 31.539 29.700 0.017 0.000 1.229 147 E HN 0.492 nan 8.360 nan 0.000 0.439 148 D N 3.098 123.466 120.400 -0.054 0.000 2.454 148 D HA 0.323 4.964 4.640 0.001 0.000 0.247 148 D C -0.943 175.265 176.300 -0.153 0.000 1.129 148 D CA -0.427 53.523 54.000 -0.083 0.000 0.877 148 D CB 0.853 41.612 40.800 -0.068 0.000 1.082 148 D HN 0.510 nan 8.370 nan 0.000 0.537 149 I N 3.990 124.478 120.570 -0.137 0.000 2.416 149 I HA 0.229 4.400 4.170 0.001 0.000 0.288 149 I C 0.680 176.656 176.117 -0.235 0.000 1.051 149 I CA -0.133 61.060 61.300 -0.179 0.000 1.375 149 I CB 0.580 38.513 38.000 -0.110 0.000 1.407 149 I HN 0.147 nan 8.210 nan 0.000 0.516 150 K N 3.337 123.515 120.400 -0.370 0.000 2.395 150 K HA 0.407 4.727 4.320 0.001 0.000 0.245 150 K C 0.913 177.338 176.600 -0.292 0.000 1.017 150 K CA -0.706 55.360 56.287 -0.368 0.000 0.852 150 K CB 1.628 33.761 32.500 -0.612 0.000 1.311 150 K HN 0.561 nan 8.250 nan 0.000 0.452 151 S N 0.374 115.993 115.700 -0.135 0.000 2.368 151 S HA -0.290 4.181 4.470 0.001 0.000 0.226 151 S C 1.854 176.457 174.600 0.005 0.000 1.044 151 S CA 2.025 60.221 58.200 -0.008 0.000 1.062 151 S CB -0.741 62.538 63.200 0.133 0.000 0.931 151 S HN 0.754 nan 8.310 nan 0.000 0.440 152 Y N 0.682 120.951 120.300 -0.052 0.000 2.444 152 Y HA 0.598 5.149 4.550 0.002 0.000 0.249 152 Y C 0.357 176.163 175.900 -0.157 0.000 1.134 152 Y CA -1.686 56.348 58.100 -0.109 0.000 1.261 152 Y CB -0.423 38.039 38.460 0.003 0.000 1.143 152 Y HN 0.503 nan 8.280 nan 0.000 0.523 153 Y N -1.987 117.927 120.300 -0.645 0.000 2.713 153 Y HA 0.789 5.340 4.550 0.001 0.000 0.335 153 Y C -1.512 174.228 175.900 -0.266 0.000 1.222 153 Y CA -1.817 56.013 58.100 -0.451 0.000 1.061 153 Y CB 1.128 39.412 38.460 -0.293 0.000 1.314 153 Y HN -0.174 nan 8.280 nan 0.000 0.453 154 T N 2.059 116.542 114.554 -0.118 0.000 2.916 154 T HA 0.608 4.958 4.350 0.001 0.000 0.298 154 T C -1.511 173.236 174.700 0.078 0.000 1.031 154 T CA -0.684 61.325 62.100 -0.151 0.000 0.993 154 T CB 1.705 70.508 68.868 -0.109 0.000 1.045 154 T HN 0.649 nan 8.240 nan 0.000 0.454 155 V N 3.689 123.603 119.914 -0.000 0.000 2.483 155 V HA 0.634 4.755 4.120 0.001 0.000 0.295 155 V C 0.000 176.027 176.094 -0.112 0.000 1.035 155 V CA -0.922 61.333 62.300 -0.075 0.000 0.896 155 V CB 1.618 33.430 31.823 -0.018 0.000 0.986 155 V HN 0.713 nan 8.190 nan 0.000 0.447 156 R N 2.669 123.071 120.500 -0.164 0.000 2.621 156 R HA 0.495 4.836 4.340 0.001 0.000 0.292 156 R C -0.906 175.332 176.300 -0.103 0.000 0.969 156 R CA -0.668 55.382 56.100 -0.084 0.000 0.887 156 R CB 2.517 32.786 30.300 -0.052 0.000 1.180 156 R HN 0.759 nan 8.270 nan 0.000 0.450 157 Q N 4.383 124.149 119.800 -0.057 0.000 2.400 157 Q HA 0.352 4.693 4.340 0.001 0.000 0.255 157 Q C -1.172 174.818 176.000 -0.015 0.000 1.008 157 Q CA -0.361 55.419 55.803 -0.038 0.000 0.841 157 Q CB 0.746 29.471 28.738 -0.021 0.000 1.220 157 Q HN 0.504 nan 8.270 nan 0.000 0.474 158 L N 2.138 123.357 121.223 -0.006 0.000 2.332 158 L HA 0.595 4.936 4.340 0.001 0.000 0.269 158 L C -0.230 176.639 176.870 -0.002 0.000 1.016 158 L CA -0.772 54.059 54.840 -0.014 0.000 0.809 158 L CB 1.763 43.799 42.059 -0.038 0.000 1.280 158 L HN 0.597 nan 8.230 nan 0.000 0.447 159 E N 1.704 121.894 120.200 -0.017 0.000 2.244 159 E HA 0.357 4.707 4.350 0.001 0.000 0.260 159 E C -1.818 174.781 176.600 -0.001 0.000 0.884 159 E CA -0.795 55.614 56.400 0.015 0.000 0.777 159 E CB 2.035 31.746 29.700 0.019 0.000 1.197 159 E HN 0.357 nan 8.360 nan 0.000 0.416 160 L N 4.592 125.854 121.223 0.066 0.000 2.265 160 L HA 0.387 4.728 4.340 0.001 0.000 0.289 160 L C -0.667 176.318 176.870 0.192 0.000 1.033 160 L CA -0.094 54.798 54.840 0.087 0.000 0.814 160 L CB 1.322 43.498 42.059 0.195 0.000 1.203 160 L HN 0.577 nan 8.230 nan 0.000 0.423 161 E N 4.060 124.276 120.200 0.026 0.000 2.166 161 E HA 0.182 4.533 4.350 0.001 0.000 0.275 161 E C -0.881 175.530 176.600 -0.314 0.000 0.941 161 E CA -0.764 55.606 56.400 -0.050 0.000 0.784 161 E CB 1.043 30.726 29.700 -0.029 0.000 1.115 161 E HN 0.605 nan 8.360 nan 0.000 0.399 162 N N 5.486 123.800 118.700 -0.644 0.000 2.402 162 N HA 0.037 4.778 4.740 0.001 0.000 0.252 162 N C 0.825 176.133 175.510 -0.337 0.000 1.118 162 N CA 0.131 52.680 53.050 -0.834 0.000 0.945 162 N CB 0.558 38.338 38.487 -1.178 0.000 1.147 162 N HN 0.684 nan 8.380 nan 0.000 0.495 163 L N 2.295 123.378 121.223 -0.234 0.000 2.201 163 L HA -0.135 4.206 4.340 0.001 0.000 0.212 163 L C 1.863 178.676 176.870 -0.093 0.000 1.105 163 L CA 0.931 55.697 54.840 -0.124 0.000 0.775 163 L CB -0.290 41.716 42.059 -0.087 0.000 0.913 163 L HN 0.496 nan 8.230 nan 0.000 0.440 164 T N -1.334 113.152 114.554 -0.112 0.000 2.746 164 T HA -0.149 4.201 4.350 0.001 0.000 0.267 164 T C 1.698 176.379 174.700 -0.033 0.000 1.039 164 T CA 2.003 64.066 62.100 -0.061 0.000 1.142 164 T CB -0.189 68.644 68.868 -0.057 0.000 0.866 164 T HN 0.518 nan 8.240 nan 0.000 0.444 165 T N -1.506 113.027 114.554 -0.036 0.000 3.044 165 T HA 0.272 4.623 4.350 0.001 0.000 0.260 165 T C 0.720 175.435 174.700 0.025 0.000 1.019 165 T CA -0.116 61.995 62.100 0.018 0.000 0.921 165 T CB -0.007 68.905 68.868 0.074 0.000 1.053 165 T HN 0.380 nan 8.240 nan 0.000 0.533 166 Q N 0.492 120.285 119.800 -0.011 0.000 2.452 166 Q HA -0.177 4.163 4.340 0.001 0.000 0.248 166 Q C -0.618 175.415 176.000 0.055 0.000 0.874 166 Q CA 0.973 56.779 55.803 0.005 0.000 1.208 166 Q CB -1.612 27.134 28.738 0.013 0.000 1.569 166 Q HN 0.753 nan 8.270 nan 0.000 0.579 167 E N 0.242 120.507 120.200 0.109 0.000 2.390 167 E HA 0.295 4.646 4.350 0.001 0.000 0.261 167 E C -0.171 176.615 176.600 0.310 0.000 1.076 167 E CA 0.260 56.815 56.400 0.257 0.000 0.905 167 E CB 1.011 31.003 29.700 0.487 0.000 0.984 167 E HN -0.066 nan 8.360 nan 0.000 0.427 168 T N 1.961 116.697 114.554 0.303 0.000 2.848 168 T HA 0.417 4.768 4.350 0.001 0.000 0.285 168 T C -0.831 174.024 174.700 0.259 0.000 0.995 168 T CA -0.639 61.621 62.100 0.268 0.000 0.970 168 T CB 1.180 70.129 68.868 0.136 0.000 0.976 168 T HN 0.300 nan 8.240 nan 0.000 0.441 169 R N 1.803 122.479 120.500 0.293 0.000 2.686 169 R HA 0.393 4.734 4.340 0.001 0.000 0.283 169 R C -0.998 175.377 176.300 0.125 0.000 0.978 169 R CA -0.669 55.524 56.100 0.155 0.000 0.897 169 R CB 1.482 31.823 30.300 0.069 0.000 1.192 169 R HN 0.570 nan 8.270 nan 0.000 0.457 170 E N 5.708 125.953 120.200 0.076 0.000 2.081 170 E HA 0.184 4.534 4.350 0.001 0.000 0.281 170 E C -0.623 176.014 176.600 0.061 0.000 0.986 170 E CA -0.526 55.911 56.400 0.061 0.000 0.796 170 E CB 0.704 30.431 29.700 0.045 0.000 1.085 170 E HN 0.359 nan 8.360 nan 0.000 0.398 171 I N 5.307 125.928 120.570 0.084 0.000 2.460 171 I HA 0.335 4.506 4.170 0.001 0.000 0.298 171 I C 0.166 176.334 176.117 0.085 0.000 0.989 171 I CA -0.870 60.505 61.300 0.124 0.000 1.173 171 I CB 1.270 39.417 38.000 0.245 0.000 1.338 171 I HN 0.524 nan 8.210 nan 0.000 0.456 172 L N 5.089 126.354 121.223 0.069 0.000 2.317 172 L HA 0.419 4.760 4.340 0.001 0.000 0.281 172 L C -0.060 176.768 176.870 -0.069 0.000 1.024 172 L CA -0.571 54.222 54.840 -0.079 0.000 0.810 172 L CB 1.579 43.570 42.059 -0.113 0.000 1.240 172 L HN 0.526 nan 8.230 nan 0.000 0.427 173 H N 3.694 122.555 119.070 -0.349 0.000 2.685 173 H HA 0.335 4.892 4.556 0.002 0.000 0.307 173 H C -1.521 173.566 175.328 -0.402 0.000 1.017 173 H CA -0.608 55.289 56.048 -0.251 0.000 1.237 173 H CB 0.903 30.517 29.762 -0.246 0.000 1.409 173 H HN 0.358 nan 8.280 nan 0.000 0.488 174 F N 4.438 124.274 119.950 -0.190 0.000 2.350 174 F HA 0.161 4.689 4.527 0.001 0.000 0.365 174 F C 0.623 176.443 175.800 0.034 0.000 1.122 174 F CA -0.455 57.555 58.000 0.017 0.000 1.139 174 F CB 0.486 39.437 39.000 -0.081 0.000 1.220 174 F HN 0.546 nan 8.300 nan 0.000 0.499 175 H N 3.903 123.009 119.070 0.061 0.000 2.623 175 H HA 0.193 4.750 4.556 0.002 0.000 0.299 175 H C -1.157 174.160 175.328 -0.019 0.000 1.052 175 H CA -0.956 55.042 56.048 -0.083 0.000 1.231 175 H CB 0.566 30.227 29.762 -0.167 0.000 1.389 175 H HN 0.601 nan 8.280 nan 0.000 0.469 176 Y N 4.948 125.171 120.300 -0.128 0.000 2.480 176 Y HA 0.018 4.569 4.550 0.001 0.000 0.341 176 Y C 0.903 176.734 175.900 -0.115 0.000 1.031 176 Y CA 0.117 57.937 58.100 -0.467 0.000 1.295 176 Y CB 0.858 38.867 38.460 -0.751 0.000 1.162 176 Y HN 0.716 nan 8.280 nan 0.000 0.523 177 T N -1.418 112.813 114.554 -0.539 0.000 3.092 177 T HA 0.042 4.393 4.350 0.001 0.000 0.258 177 T C 0.866 175.375 174.700 -0.318 0.000 1.031 177 T CA 0.510 62.358 62.100 -0.421 0.000 0.925 177 T CB -0.264 68.319 68.868 -0.474 0.000 1.036 177 T HN 0.638 nan 8.240 nan 0.000 0.544 178 T N -3.096 111.154 114.554 -0.507 0.000 3.132 178 T HA 0.269 4.620 4.350 0.001 0.000 0.274 178 T C -0.071 174.599 174.700 -0.050 0.000 1.011 178 T CA -0.835 61.109 62.100 -0.260 0.000 0.899 178 T CB -0.561 68.172 68.868 -0.225 0.000 1.089 178 T HN 0.421 nan 8.240 nan 0.000 0.543 179 W N 4.699 125.963 121.300 -0.060 0.000 2.251 179 W HA 0.320 4.981 4.660 0.002 0.000 0.327 179 W C -1.792 174.713 176.519 -0.024 0.000 1.361 179 W CA -1.524 55.876 57.345 0.092 0.000 1.234 179 W CB 0.528 30.086 29.460 0.163 0.000 1.212 179 W HN 0.083 nan 8.180 nan 0.000 0.557 180 P HA -0.164 nan 4.420 nan 0.000 0.270 180 P C 0.170 177.538 177.300 0.113 0.000 1.221 180 P CA 0.395 63.504 63.100 0.015 0.000 0.788 180 P CB 0.990 32.602 31.700 -0.147 0.000 0.904 181 D N -0.377 120.029 120.400 0.009 0.000 2.123 181 D HA 0.018 4.659 4.640 0.001 0.000 0.200 181 D C 0.208 176.207 176.300 -0.502 0.000 0.976 181 D CA 1.303 55.182 54.000 -0.202 0.000 0.831 181 D CB -0.075 40.647 40.800 -0.130 0.000 0.974 181 D HN 0.290 nan 8.370 nan 0.000 0.469 182 F N -1.648 118.344 119.950 0.071 0.000 2.603 182 F HA 0.545 5.073 4.527 0.002 0.000 0.317 182 F C 1.102 176.919 175.800 0.028 0.000 1.066 182 F CA -0.334 57.701 58.000 0.059 0.000 0.941 182 F CB 1.743 40.757 39.000 0.024 0.000 1.291 182 F HN 0.071 nan 8.300 nan 0.000 0.472 183 G N 0.279 109.206 108.800 0.212 0.000 2.698 183 G HA2 -0.016 3.945 3.960 0.001 0.000 0.233 183 G HA3 -0.016 3.945 3.960 0.001 0.000 0.233 183 G C -1.605 173.236 174.900 -0.098 0.000 1.352 183 G CA -0.396 44.732 45.100 0.047 0.000 0.879 183 G HN 0.861 nan 8.290 nan 0.000 0.567 184 V N 1.200 120.909 119.914 -0.342 0.000 3.103 184 V HA 0.756 4.877 4.120 0.001 0.000 0.318 184 V C -1.859 173.680 176.094 -0.925 0.000 1.114 184 V CA -1.523 60.251 62.300 -0.877 0.000 1.020 184 V CB 2.059 33.522 31.823 -0.600 0.000 1.085 184 V HN 0.776 nan 8.190 nan 0.000 0.446 185 P HA 0.136 nan 4.420 nan 0.000 0.268 185 P C -0.030 177.091 177.300 -0.297 0.000 1.204 185 P CA 0.023 62.673 63.100 -0.750 0.000 0.768 185 P CB 0.477 31.709 31.700 -0.780 0.000 0.842 186 E N 1.034 121.134 120.200 -0.167 0.000 2.209 186 E HA -0.102 4.249 4.350 0.001 0.000 0.196 186 E C 0.181 176.789 176.600 0.014 0.000 0.993 186 E CA 0.891 57.255 56.400 -0.061 0.000 0.819 186 E CB -0.501 29.167 29.700 -0.053 0.000 0.745 186 E HN 0.365 nan 8.360 nan 0.000 0.477 187 S N -1.620 114.110 115.700 0.049 0.000 2.533 187 S HA 0.396 4.867 4.470 0.001 0.000 0.271 187 S C -2.365 172.317 174.600 0.137 0.000 1.143 187 S CA -1.245 56.995 58.200 0.067 0.000 0.891 187 S CB 2.168 65.377 63.200 0.015 0.000 1.105 187 S HN -0.102 nan 8.310 nan 0.000 0.468 188 P HA 0.034 nan 4.420 nan 0.000 0.226 188 P C 1.583 178.906 177.300 0.039 0.000 1.153 188 P CA 1.129 64.224 63.100 -0.009 0.000 0.777 188 P CB -0.248 31.282 31.700 -0.283 0.000 0.794 189 A N 1.286 124.105 122.820 -0.002 0.000 1.894 189 A HA -0.268 4.053 4.320 0.001 0.000 0.220 189 A C 2.502 180.038 177.584 -0.080 0.000 1.237 189 A CA 2.911 54.925 52.037 -0.037 0.000 0.660 189 A CB -1.665 17.308 19.000 -0.045 0.000 0.835 189 A HN 0.285 nan 8.150 nan 0.000 0.461 190 S N -1.558 114.086 115.700 -0.093 0.000 2.368 190 S HA -0.084 4.387 4.470 0.001 0.000 0.224 190 S C 1.686 176.370 174.600 0.140 0.000 1.029 190 S CA 1.320 59.368 58.200 -0.253 0.000 0.988 190 S CB -0.528 62.536 63.200 -0.228 0.000 0.838 190 S HN 0.561 nan 8.310 nan 0.000 0.462 191 F N 2.394 122.398 119.950 0.090 0.000 2.102 191 F HA -0.056 4.472 4.527 0.001 0.000 0.298 191 F C 1.891 177.674 175.800 -0.028 0.000 1.105 191 F CA 1.218 59.247 58.000 0.049 0.000 1.239 191 F CB -0.426 38.661 39.000 0.146 0.000 0.991 191 F HN 0.081 nan 8.300 nan 0.000 0.474 192 L N -0.202 120.957 121.223 -0.106 0.000 2.046 192 L HA -0.262 4.078 4.340 0.001 0.000 0.208 192 L C 2.118 178.435 176.870 -0.922 0.000 1.077 192 L CA 1.882 56.335 54.840 -0.645 0.000 0.747 192 L CB -0.906 40.838 42.059 -0.525 0.000 0.896 192 L HN 0.173 nan 8.230 nan 0.000 0.432 193 N N -0.564 117.926 118.700 -0.349 0.000 2.289 193 N HA -0.223 4.518 4.740 0.001 0.000 0.184 193 N C 1.594 177.123 175.510 0.032 0.000 1.016 193 N CA 0.797 53.801 53.050 -0.076 0.000 0.872 193 N CB -0.009 38.507 38.487 0.048 0.000 0.973 193 N HN 0.247 nan 8.380 nan 0.000 0.433 194 F N 0.482 120.360 119.950 -0.120 0.000 2.270 194 F HA 0.119 4.647 4.527 0.001 0.000 0.295 194 F C 1.807 177.434 175.800 -0.289 0.000 1.087 194 F CA 0.607 58.485 58.000 -0.203 0.000 1.365 194 F CB -0.397 38.587 39.000 -0.027 0.000 1.056 194 F HN 0.015 nan 8.300 nan 0.000 0.506 195 L N -0.558 120.384 121.223 -0.467 0.000 2.012 195 L HA -0.248 4.093 4.340 0.001 0.000 0.210 195 L C 2.469 179.133 176.870 -0.342 0.000 1.073 195 L CA 1.750 56.265 54.840 -0.543 0.000 0.748 195 L CB -0.677 40.934 42.059 -0.747 0.000 0.891 195 L HN 0.097 nan 8.230 nan 0.000 0.431 196 F N 0.641 120.437 119.950 -0.256 0.000 2.126 196 F HA -0.233 4.295 4.527 0.001 0.000 0.299 196 F C 2.515 178.167 175.800 -0.246 0.000 1.096 196 F CA 1.156 59.037 58.000 -0.197 0.000 1.255 196 F CB -1.161 37.766 39.000 -0.122 0.000 0.997 196 F HN 0.041 nan 8.300 nan 0.000 0.479 197 K N 0.426 120.746 120.400 -0.133 0.000 2.097 197 K HA -0.086 4.234 4.320 0.001 0.000 0.206 197 K C 2.184 178.464 176.600 -0.533 0.000 1.049 197 K CA 0.834 56.982 56.287 -0.231 0.000 0.933 197 K CB -0.871 31.455 32.500 -0.290 0.000 0.717 197 K HN 0.105 nan 8.250 nan 0.000 0.442 198 V N 0.587 120.011 119.914 -0.817 0.000 2.307 198 V HA -0.235 3.886 4.120 0.001 0.000 0.245 198 V C 2.249 178.027 176.094 -0.527 0.000 1.045 198 V CA 1.707 63.360 62.300 -1.079 0.000 1.024 198 V CB -0.399 30.981 31.823 -0.739 0.000 0.651 198 V HN 0.264 nan 8.190 nan 0.000 0.449 199 R N 0.021 120.353 120.500 -0.280 0.000 2.080 199 R HA -0.209 4.131 4.340 0.001 0.000 0.236 199 R C 2.373 178.613 176.300 -0.099 0.000 1.137 199 R CA 2.038 58.058 56.100 -0.133 0.000 0.943 199 R CB -0.436 29.839 30.300 -0.041 0.000 0.846 199 R HN 0.617 nan 8.270 nan 0.000 0.431 200 E N 0.300 120.450 120.200 -0.084 0.000 2.147 200 E HA -0.213 4.138 4.350 0.001 0.000 0.199 200 E C 1.937 178.533 176.600 -0.007 0.000 1.005 200 E CA 1.739 58.120 56.400 -0.032 0.000 0.810 200 E CB -0.123 29.572 29.700 -0.008 0.000 0.736 200 E HN 0.397 nan 8.360 nan 0.000 0.460 201 S N -0.753 114.933 115.700 -0.024 0.000 2.507 201 S HA 0.008 4.479 4.470 0.001 0.000 0.235 201 S C 1.729 176.356 174.600 0.046 0.000 0.988 201 S CA 0.671 58.908 58.200 0.063 0.000 0.944 201 S CB 0.119 63.436 63.200 0.195 0.000 0.762 201 S HN 0.442 nan 8.310 nan 0.000 0.526 202 G N 0.395 109.204 108.800 0.015 0.000 2.176 202 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 202 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 202 G C 0.937 175.857 174.900 0.033 0.000 0.979 202 G CA 0.460 45.601 45.100 0.068 0.000 0.641 202 G HN 0.581 nan 8.290 nan 0.000 0.530 203 S N -0.351 115.318 115.700 -0.052 0.000 2.419 203 S HA 0.078 4.549 4.470 0.001 0.000 0.233 203 S C 2.086 176.665 174.600 -0.035 0.000 1.016 203 S CA 1.290 59.439 58.200 -0.085 0.000 0.974 203 S CB -0.090 63.107 63.200 -0.005 0.000 0.786 203 S HN 0.497 nan 8.310 nan 0.000 0.492 204 L N 0.892 122.098 121.223 -0.030 0.000 2.585 204 L HA 0.181 4.522 4.340 0.001 0.000 0.226 204 L C 0.387 177.237 176.870 -0.034 0.000 1.113 204 L CA -0.089 54.725 54.840 -0.043 0.000 0.876 204 L CB 0.014 42.038 42.059 -0.057 0.000 1.072 204 L HN 0.091 nan 8.230 nan 0.000 0.468 205 S N 1.305 117.027 115.700 0.036 0.000 2.572 205 S HA 0.071 4.542 4.470 0.001 0.000 0.279 205 S C -1.177 173.435 174.600 0.019 0.000 1.341 205 S CA -0.956 57.263 58.200 0.032 0.000 1.043 205 S CB 0.767 64.005 63.200 0.064 0.000 0.887 205 S HN 0.099 nan 8.310 nan 0.000 0.516 206 P HA -0.203 nan 4.420 nan 0.000 0.220 206 P C 0.974 178.213 177.300 -0.103 0.000 1.144 206 P CA 1.062 64.119 63.100 -0.072 0.000 0.800 206 P CB 0.011 31.667 31.700 -0.074 0.000 0.772 207 E N -0.212 119.888 120.200 -0.168 0.000 2.516 207 E HA -0.124 4.227 4.350 0.001 0.000 0.199 207 E C -0.170 176.133 176.600 -0.496 0.000 1.069 207 E CA 0.449 56.655 56.400 -0.322 0.000 0.876 207 E CB -0.645 28.815 29.700 -0.399 0.000 0.843 207 E HN 0.456 nan 8.360 nan 0.000 0.530 208 H N -0.996 118.042 119.070 -0.054 0.000 2.907 208 H HA 0.545 5.101 4.556 0.001 0.000 0.361 208 H C 0.369 175.657 175.328 -0.068 0.000 1.194 208 H CA -0.505 55.509 56.048 -0.056 0.000 1.152 208 H CB 1.544 31.282 29.762 -0.041 0.000 1.867 208 H HN 0.119 nan 8.280 nan 0.000 0.561 209 G N 0.501 109.348 108.800 0.078 0.000 2.684 209 G HA2 0.220 4.181 3.960 0.001 0.000 0.255 209 G HA3 0.220 4.181 3.960 0.001 0.000 0.255 209 G C -2.260 172.634 174.900 -0.010 0.000 1.219 209 G CA -1.064 44.036 45.100 -0.000 0.000 0.901 209 G HN 0.434 nan 8.290 nan 0.000 0.548 210 P HA 0.109 nan 4.420 nan 0.000 0.271 210 P C 0.111 177.395 177.300 -0.026 0.000 1.216 210 P CA -0.213 62.852 63.100 -0.058 0.000 0.771 210 P CB 1.394 33.055 31.700 -0.065 0.000 0.864 211 V N 4.787 124.701 119.914 0.000 0.000 2.599 211 V HA -0.022 4.099 4.120 0.001 0.000 0.300 211 V C 0.139 176.270 176.094 0.061 0.000 1.034 211 V CA 0.081 62.410 62.300 0.048 0.000 1.115 211 V CB 0.746 32.632 31.823 0.105 0.000 0.934 211 V HN 0.225 nan 8.190 nan 0.000 0.485 212 V N 7.903 127.828 119.914 0.018 0.000 2.432 212 V HA 0.317 4.438 4.120 0.001 0.000 0.271 212 V C 0.091 176.222 176.094 0.063 0.000 1.046 212 V CA -0.085 62.210 62.300 -0.007 0.000 0.945 212 V CB 1.375 33.102 31.823 -0.159 0.000 0.992 212 V HN 0.674 nan 8.190 nan 0.000 0.471 213 V N 5.653 125.612 119.914 0.075 0.000 2.628 213 V HA 0.729 4.850 4.120 0.001 0.000 0.306 213 V C -0.557 175.591 176.094 0.091 0.000 1.045 213 V CA -0.585 61.730 62.300 0.025 0.000 0.905 213 V CB 1.889 33.733 31.823 0.035 0.000 0.997 213 V HN 1.186 nan 8.190 nan 0.000 0.436 214 H N 1.653 120.718 119.070 -0.009 0.000 3.068 214 H HA 0.735 5.293 4.556 0.002 0.000 0.342 214 H C -0.457 174.854 175.328 -0.029 0.000 1.284 214 H CA -0.314 55.729 56.048 -0.008 0.000 1.181 214 H CB 0.972 30.740 29.762 0.010 0.000 1.898 214 H HN 0.717 nan 8.280 nan 0.000 0.540 215 C N 0.274 119.683 119.300 0.181 0.000 3.341 215 C HA 0.625 5.086 4.460 0.001 0.000 0.084 215 C C 1.933 177.051 174.990 0.214 0.000 2.358 215 C CA 0.386 59.463 59.018 0.099 0.000 1.712 215 C CB 0.783 28.485 27.740 -0.063 0.000 2.847 215 C HN 0.787 nan 8.230 nan 0.000 0.400 216 S N 0.236 116.014 115.700 0.130 0.000 2.384 216 S HA 0.285 4.756 4.470 0.001 0.000 0.217 216 S C 1.809 176.535 174.600 0.209 0.000 1.041 216 S CA 1.144 59.452 58.200 0.179 0.000 0.948 216 S CB -0.530 62.824 63.200 0.255 0.000 0.872 216 S HN 0.910 nan 8.310 nan 0.000 0.512 217 A N -0.284 122.698 122.820 0.271 0.000 2.220 217 A HA 0.534 4.854 4.320 0.001 0.000 0.211 217 A C 1.371 179.023 177.584 0.113 0.000 1.176 217 A CA 0.768 52.958 52.037 0.255 0.000 0.834 217 A CB -0.625 18.550 19.000 0.291 0.000 0.868 217 A HN 1.275 nan 8.150 nan 0.000 0.488 218 G N 0.224 109.079 108.800 0.091 0.000 2.298 218 G HA2 -0.248 3.713 3.960 0.001 0.000 0.287 218 G HA3 -0.248 3.713 3.960 0.001 0.000 0.287 218 G C 0.536 175.459 174.900 0.038 0.000 1.075 218 G CA 0.832 45.974 45.100 0.070 0.000 0.960 218 G HN 1.416 nan 8.290 nan 0.000 0.502 219 I N -5.323 115.259 120.570 0.019 0.000 4.881 219 I HA 0.391 4.562 4.170 0.001 0.000 0.319 219 I C 1.874 177.996 176.117 0.007 0.000 1.205 219 I CA 0.793 62.104 61.300 0.019 0.000 1.368 219 I CB -0.414 37.600 38.000 0.023 0.000 1.484 219 I HN 0.117 nan 8.210 nan 0.000 0.486 220 G N 2.202 110.979 108.800 -0.037 0.000 2.547 220 G HA2 -0.058 3.902 3.960 0.001 0.000 0.214 220 G HA3 -0.058 3.902 3.960 0.001 0.000 0.214 220 G C 1.632 176.469 174.900 -0.106 0.000 1.254 220 G CA 0.781 45.837 45.100 -0.074 0.000 0.817 220 G HN 0.250 nan 8.290 nan 0.000 0.551 221 R N 0.440 120.794 120.500 -0.242 0.000 2.090 221 R HA 0.021 4.361 4.340 0.001 0.000 0.228 221 R C 2.986 179.288 176.300 0.003 0.000 1.110 221 R CA 1.278 57.218 56.100 -0.266 0.000 0.973 221 R CB -0.429 29.488 30.300 -0.639 0.000 0.869 221 R HN 0.308 nan 8.270 nan 0.000 0.440 222 S N 0.604 116.297 115.700 -0.011 0.000 2.359 222 S HA -0.122 4.349 4.470 0.001 0.000 0.224 222 S C 2.126 176.788 174.600 0.103 0.000 1.035 222 S CA 1.378 59.611 58.200 0.055 0.000 1.018 222 S CB -0.572 62.641 63.200 0.022 0.000 0.876 222 S HN 0.604 nan 8.310 nan 0.000 0.448 223 G N 1.489 110.327 108.800 0.064 0.000 2.446 223 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 223 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 223 G C 1.469 176.433 174.900 0.106 0.000 1.168 223 G CA 1.573 46.713 45.100 0.066 0.000 0.771 223 G HN 0.490 nan 8.290 nan 0.000 0.551 224 T N 0.747 115.392 114.554 0.152 0.000 2.684 224 T HA -0.154 4.197 4.350 0.001 0.000 0.267 224 T C 1.925 176.842 174.700 0.360 0.000 1.036 224 T CA 1.249 63.475 62.100 0.210 0.000 1.148 224 T CB -0.317 68.651 68.868 0.167 0.000 0.863 224 T HN 0.213 nan 8.240 nan 0.000 0.436 225 F N 1.513 121.670 119.950 0.346 0.000 2.046 225 F HA -0.204 4.324 4.527 0.002 0.000 0.297 225 F C 2.574 178.392 175.800 0.030 0.000 1.123 225 F CA 0.921 59.108 58.000 0.312 0.000 1.199 225 F CB -0.829 38.263 39.000 0.153 0.000 0.972 225 F HN 0.186 nan 8.300 nan 0.000 0.474 226 C N -0.106 119.165 119.300 -0.048 0.000 2.425 226 C HA -0.142 4.319 4.460 0.001 0.000 0.277 226 C C 2.657 177.487 174.990 -0.267 0.000 1.280 226 C CA 0.817 59.538 59.018 -0.495 0.000 1.744 226 C CB -1.512 25.785 27.740 -0.738 0.000 1.989 226 C HN 0.612 nan 8.230 nan 0.000 0.491 227 L N 1.935 123.107 121.223 -0.086 0.000 2.005 227 L HA 0.017 4.358 4.340 0.001 0.000 0.207 227 L C 2.639 179.493 176.870 -0.026 0.000 1.072 227 L CA 2.327 57.156 54.840 -0.018 0.000 0.744 227 L CB -1.131 40.955 42.059 0.045 0.000 0.895 227 L HN 0.253 nan 8.230 nan 0.000 0.433 228 A N -0.743 122.070 122.820 -0.013 0.000 1.883 228 A HA -0.303 4.018 4.320 0.001 0.000 0.217 228 A C 2.087 179.623 177.584 -0.081 0.000 1.186 228 A CA 2.057 54.074 52.037 -0.034 0.000 0.624 228 A CB -1.101 17.928 19.000 0.047 0.000 0.822 228 A HN 0.588 nan 8.150 nan 0.000 0.444 229 D N -1.038 119.266 120.400 -0.161 0.000 2.088 229 D HA -0.124 4.516 4.640 0.001 0.000 0.191 229 D C 2.037 178.333 176.300 -0.007 0.000 0.992 229 D CA 2.213 56.133 54.000 -0.135 0.000 0.831 229 D CB -0.442 40.235 40.800 -0.205 0.000 0.973 229 D HN 0.339 nan 8.370 nan 0.000 0.447 230 T N -0.563 114.021 114.554 0.050 0.000 2.635 230 T HA -0.216 4.134 4.350 0.001 0.000 0.267 230 T C 2.297 177.014 174.700 0.027 0.000 1.040 230 T CA 1.583 63.732 62.100 0.082 0.000 1.156 230 T CB -0.891 68.048 68.868 0.118 0.000 0.863 230 T HN 0.295 nan 8.240 nan 0.000 0.430 231 C N 0.978 120.280 119.300 0.003 0.000 2.401 231 C HA -0.038 4.423 4.460 0.001 0.000 0.276 231 C C 2.746 177.724 174.990 -0.019 0.000 1.233 231 C CA 0.528 59.536 59.018 -0.016 0.000 1.753 231 C CB -1.517 26.195 27.740 -0.047 0.000 2.029 231 C HN 0.520 nan 8.230 nan 0.000 0.478 232 L N -0.245 120.970 121.223 -0.014 0.000 2.093 232 L HA -0.140 4.201 4.340 0.001 0.000 0.208 232 L C 2.534 179.398 176.870 -0.010 0.000 1.085 232 L CA 0.968 55.806 54.840 -0.002 0.000 0.755 232 L CB -0.639 41.443 42.059 0.038 0.000 0.904 232 L HN 0.312 nan 8.230 nan 0.000 0.435 233 L N -0.324 120.896 121.223 -0.005 0.000 2.056 233 L HA -0.177 4.164 4.340 0.001 0.000 0.207 233 L C 2.295 179.153 176.870 -0.020 0.000 1.078 233 L CA 1.605 56.436 54.840 -0.015 0.000 0.749 233 L CB -0.300 41.755 42.059 -0.008 0.000 0.901 233 L HN 0.106 nan 8.230 nan 0.000 0.433 234 L N -1.490 119.727 121.223 -0.011 0.000 2.056 234 L HA -0.222 4.119 4.340 0.001 0.000 0.207 234 L C 2.495 179.352 176.870 -0.021 0.000 1.078 234 L CA 1.397 56.231 54.840 -0.011 0.000 0.749 234 L CB -0.416 41.643 42.059 -0.000 0.000 0.901 234 L HN 0.322 nan 8.230 nan 0.000 0.433 235 M N -0.859 118.725 119.600 -0.027 0.000 2.358 235 M HA -0.202 4.279 4.480 0.001 0.000 0.264 235 M C 1.431 177.703 176.300 -0.046 0.000 1.064 235 M CA 1.227 56.506 55.300 -0.035 0.000 1.093 235 M CB -0.429 32.148 32.600 -0.039 0.000 1.401 235 M HN 0.197 nan 8.290 nan 0.000 0.440 236 D N 0.658 121.028 120.400 -0.051 0.000 2.110 236 D HA -0.055 4.586 4.640 0.001 0.000 0.202 236 D C 1.924 178.192 176.300 -0.053 0.000 0.975 236 D CA 1.146 55.107 54.000 -0.065 0.000 0.839 236 D CB 0.012 40.770 40.800 -0.070 0.000 0.996 236 D HN 0.230 nan 8.370 nan 0.000 0.464 237 K N 0.252 120.628 120.400 -0.041 0.000 2.032 237 K HA -0.074 4.246 4.320 0.001 0.000 0.209 237 K C 2.139 178.721 176.600 -0.030 0.000 1.048 237 K CA 1.100 57.367 56.287 -0.034 0.000 0.927 237 K CB 0.078 32.563 32.500 -0.026 0.000 0.712 237 K HN 0.052 nan 8.250 nan 0.000 0.441 238 R N 0.213 120.697 120.500 -0.027 0.000 2.210 238 R HA 0.049 4.390 4.340 0.001 0.000 0.203 238 R C 0.729 177.013 176.300 -0.028 0.000 1.010 238 R CA 0.215 56.301 56.100 -0.022 0.000 1.008 238 R CB 0.079 30.369 30.300 -0.016 0.000 0.923 238 R HN -0.076 nan 8.270 nan 0.000 0.469 239 K N 1.115 121.493 120.400 -0.036 0.000 3.130 239 K HA -0.186 4.135 4.320 0.001 0.000 0.282 239 K C -1.365 175.213 176.600 -0.036 0.000 1.145 239 K CA 1.157 57.418 56.287 -0.044 0.000 0.831 239 K CB -1.263 31.209 32.500 -0.047 0.000 1.226 239 K HN 0.249 nan 8.250 nan 0.000 0.478 240 D N -1.053 119.330 120.400 -0.028 0.000 2.389 240 D HA 0.258 4.899 4.640 0.001 0.000 0.256 240 D C -1.794 174.495 176.300 -0.019 0.000 1.239 240 D CA -2.037 51.951 54.000 -0.021 0.000 0.925 240 D CB 1.249 42.040 40.800 -0.014 0.000 1.145 240 D HN -0.077 nan 8.370 nan 0.000 0.542 241 P HA -0.089 nan 4.420 nan 0.000 0.228 241 P C 0.784 178.078 177.300 -0.010 0.000 1.151 241 P CA 0.467 63.555 63.100 -0.020 0.000 0.770 241 P CB 0.375 32.062 31.700 -0.022 0.000 0.786 242 S N 0.247 115.945 115.700 -0.004 0.000 2.453 242 S HA -0.066 4.405 4.470 0.001 0.000 0.231 242 S C 2.012 176.615 174.600 0.006 0.000 1.005 242 S CA 1.435 59.637 58.200 0.004 0.000 0.949 242 S CB -0.650 62.553 63.200 0.005 0.000 0.774 242 S HN 0.404 nan 8.310 nan 0.000 0.510 243 S N 0.403 116.104 115.700 0.001 0.000 2.492 243 S HA 0.178 4.649 4.470 0.001 0.000 0.218 243 S C 0.583 175.186 174.600 0.005 0.000 1.016 243 S CA -0.297 57.906 58.200 0.005 0.000 0.916 243 S CB -0.339 62.863 63.200 0.004 0.000 0.791 243 S HN 0.188 nan 8.310 nan 0.000 0.513 244 V N 4.097 124.009 119.914 -0.004 0.000 2.390 244 V HA 0.222 4.343 4.120 0.001 0.000 0.260 244 V C -0.232 175.852 176.094 -0.016 0.000 1.043 244 V CA -0.115 62.179 62.300 -0.009 0.000 1.047 244 V CB 0.020 31.831 31.823 -0.021 0.000 1.066 244 V HN 0.354 nan 8.190 nan 0.000 0.481 245 D N 5.170 125.570 120.400 -0.000 0.000 2.373 245 D HA 0.248 4.888 4.640 0.001 0.000 0.227 245 D C 1.085 177.381 176.300 -0.006 0.000 1.091 245 D CA -0.539 53.464 54.000 0.004 0.000 0.840 245 D CB 1.056 41.878 40.800 0.036 0.000 1.060 245 D HN 0.210 nan 8.370 nan 0.000 0.502 246 I N 3.767 124.290 120.570 -0.080 0.000 2.118 246 I HA -0.310 3.861 4.170 0.001 0.000 0.241 246 I C 2.004 178.153 176.117 0.054 0.000 1.070 246 I CA 1.375 62.616 61.300 -0.099 0.000 1.327 246 I CB -0.518 37.231 38.000 -0.418 0.000 1.034 246 I HN 0.527 nan 8.210 nan 0.000 0.405 247 K N 0.974 121.451 120.400 0.129 0.000 2.103 247 K HA -0.216 4.105 4.320 0.001 0.000 0.207 247 K C 2.013 178.693 176.600 0.134 0.000 1.048 247 K CA 1.755 58.152 56.287 0.184 0.000 0.930 247 K CB -0.256 32.369 32.500 0.208 0.000 0.716 247 K HN 0.489 nan 8.250 nan 0.000 0.444 248 K N 0.847 121.308 120.400 0.101 0.000 2.103 248 K HA -0.047 4.273 4.320 0.001 0.000 0.204 248 K C 1.897 178.557 176.600 0.100 0.000 1.052 248 K CA 1.168 57.510 56.287 0.091 0.000 0.945 248 K CB -0.174 32.369 32.500 0.071 0.000 0.722 248 K HN -0.119 nan 8.250 nan 0.000 0.443 249 V N 1.701 121.669 119.914 0.090 0.000 2.358 249 V HA -0.201 3.920 4.120 0.001 0.000 0.246 249 V C 2.343 178.514 176.094 0.128 0.000 1.047 249 V CA 1.310 63.669 62.300 0.098 0.000 1.035 249 V CB -0.566 31.296 31.823 0.064 0.000 0.658 249 V HN 0.297 nan 8.190 nan 0.000 0.452 250 L N -0.115 121.186 121.223 0.131 0.000 2.017 250 L HA -0.126 4.215 4.340 0.001 0.000 0.208 250 L C 2.195 179.168 176.870 0.171 0.000 1.073 250 L CA 1.874 56.808 54.840 0.156 0.000 0.745 250 L CB -0.602 41.566 42.059 0.183 0.000 0.894 250 L HN 0.191 nan 8.230 nan 0.000 0.432 251 L N -0.590 120.726 121.223 0.155 0.000 2.131 251 L HA -0.187 4.154 4.340 0.001 0.000 0.210 251 L C 2.564 179.535 176.870 0.169 0.000 1.092 251 L CA 1.281 56.207 54.840 0.144 0.000 0.759 251 L CB -0.477 41.649 42.059 0.112 0.000 0.903 251 L HN 0.356 nan 8.230 nan 0.000 0.435 252 E N 0.398 120.709 120.200 0.186 0.000 2.077 252 E HA -0.219 4.132 4.350 0.001 0.000 0.193 252 E C 2.186 179.025 176.600 0.398 0.000 0.989 252 E CA 1.581 58.129 56.400 0.247 0.000 0.800 252 E CB -0.099 29.738 29.700 0.229 0.000 0.746 252 E HN 0.350 nan 8.360 nan 0.000 0.452 253 M N -0.502 119.310 119.600 0.352 0.000 2.254 253 M HA -0.002 4.479 4.480 0.001 0.000 0.265 253 M C 2.066 178.626 176.300 0.434 0.000 1.066 253 M CA 0.989 56.547 55.300 0.431 0.000 1.123 253 M CB -0.083 32.658 32.600 0.234 0.000 1.388 253 M HN -0.016 nan 8.290 nan 0.000 0.425 254 R N 0.508 121.191 120.500 0.305 0.000 2.316 254 R HA -0.053 4.288 4.340 0.001 0.000 0.202 254 R C 1.598 178.124 176.300 0.377 0.000 1.029 254 R CA 0.662 56.935 56.100 0.288 0.000 1.018 254 R CB -0.051 30.378 30.300 0.214 0.000 0.888 254 R HN 0.407 nan 8.270 nan 0.000 0.471 255 K N -0.643 119.917 120.400 0.267 0.000 2.366 255 K HA -0.019 4.301 4.320 0.001 0.000 0.198 255 K C 0.875 177.541 176.600 0.110 0.000 1.044 255 K CA 0.877 57.261 56.287 0.162 0.000 0.973 255 K CB 0.240 32.588 32.500 -0.253 0.000 0.767 255 K HN 0.127 nan 8.250 nan 0.000 0.475 256 F N 0.149 120.366 119.950 0.446 0.000 2.622 256 F HA 0.232 4.759 4.527 0.001 0.000 0.288 256 F C 0.813 176.703 175.800 0.150 0.000 1.120 256 F CA -0.260 57.915 58.000 0.292 0.000 1.423 256 F CB 0.553 39.661 39.000 0.180 0.000 1.127 256 F HN -0.208 nan 8.300 nan 0.000 0.588 257 R N 0.862 121.493 120.500 0.219 0.000 2.594 257 R HA 0.399 4.739 4.340 0.001 0.000 0.265 257 R C -1.005 175.204 176.300 -0.151 0.000 1.070 257 R CA -0.742 55.255 56.100 -0.172 0.000 0.909 257 R CB 1.527 31.792 30.300 -0.058 0.000 1.243 257 R HN 0.110 nan 8.270 nan 0.000 0.455 258 M N 1.642 121.008 119.600 -0.390 0.000 2.241 258 M HA 0.437 4.918 4.480 0.001 0.000 0.335 258 M C 0.907 177.194 176.300 -0.022 0.000 1.122 258 M CA 1.051 56.271 55.300 -0.135 0.000 1.164 258 M CB 0.941 33.440 32.600 -0.168 0.000 1.459 258 M HN 0.802 nan 8.290 nan 0.000 0.461 259 G N 1.911 110.740 108.800 0.048 0.000 2.187 259 G HA2 -0.223 3.738 3.960 0.001 0.000 0.261 259 G HA3 -0.223 3.738 3.960 0.001 0.000 0.261 259 G C -0.051 174.906 174.900 0.096 0.000 1.000 259 G CA 0.237 45.383 45.100 0.077 0.000 0.718 259 G HN 0.778 nan 8.290 nan 0.000 0.519 260 L N -0.081 121.203 121.223 0.102 0.000 2.559 260 L HA 0.334 4.675 4.340 0.001 0.000 0.274 260 L C 0.995 177.958 176.870 0.154 0.000 1.205 260 L CA -0.205 54.699 54.840 0.106 0.000 0.907 260 L CB 0.101 42.229 42.059 0.114 0.000 1.153 260 L HN 0.236 nan 8.230 nan 0.000 0.490 261 I N 3.286 123.929 120.570 0.121 0.000 8.155 261 I HA -0.223 3.947 4.170 0.001 0.000 0.126 261 I C 0.616 176.841 176.117 0.180 0.000 1.850 261 I CA 0.610 61.985 61.300 0.125 0.000 2.041 261 I CB -0.395 37.714 38.000 0.182 0.000 3.776 261 I HN 0.733 nan 8.210 nan 0.000 0.170 262 Q N 2.693 122.537 119.800 0.073 0.000 2.247 262 Q HA 0.291 4.631 4.340 0.001 0.000 0.211 262 Q C 0.619 176.635 176.000 0.026 0.000 0.861 262 Q CA 0.970 56.857 55.803 0.140 0.000 0.949 262 Q CB 0.953 29.732 28.738 0.069 0.000 1.115 262 Q HN 0.848 nan 8.270 nan 0.000 0.507 263 T N -4.580 109.785 114.554 -0.316 0.000 2.933 263 T HA 0.634 4.985 4.350 0.001 0.000 0.305 263 T C 0.754 174.977 174.700 -0.795 0.000 1.092 263 T CA -0.156 61.684 62.100 -0.433 0.000 1.008 263 T CB 1.782 70.567 68.868 -0.140 0.000 1.102 263 T HN -0.079 nan 8.240 nan 0.000 0.469 264 A N 1.700 124.066 122.820 -0.756 0.000 2.032 264 A HA -0.101 4.220 4.320 0.001 0.000 0.221 264 A C 1.928 179.353 177.584 -0.265 0.000 1.165 264 A CA 2.198 53.990 52.037 -0.409 0.000 0.645 264 A CB -1.081 17.942 19.000 0.039 0.000 0.807 264 A HN 0.964 nan 8.150 nan 0.000 0.453 265 D N -0.658 119.609 120.400 -0.221 0.000 2.092 265 D HA -0.197 4.443 4.640 0.001 0.000 0.193 265 D C 2.116 178.315 176.300 -0.168 0.000 0.994 265 D CA 1.812 55.700 54.000 -0.188 0.000 0.828 265 D CB -0.273 40.465 40.800 -0.105 0.000 0.963 265 D HN 0.594 nan 8.370 nan 0.000 0.450 266 Q N -0.819 118.908 119.800 -0.122 0.000 2.084 266 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 266 Q C 2.197 178.212 176.000 0.025 0.000 0.978 266 Q CA 0.840 56.639 55.803 -0.006 0.000 0.844 266 Q CB -0.179 28.564 28.738 0.007 0.000 0.898 266 Q HN 0.265 nan 8.270 nan 0.000 0.426 267 L N 1.013 122.191 121.223 -0.075 0.000 2.013 267 L HA -0.255 4.085 4.340 0.001 0.000 0.212 267 L C 2.308 179.182 176.870 0.006 0.000 1.073 267 L CA 1.927 56.810 54.840 0.071 0.000 0.753 267 L CB -0.450 41.697 42.059 0.146 0.000 0.890 267 L HN 0.096 nan 8.230 nan 0.000 0.432 268 R N -1.572 118.642 120.500 -0.477 0.000 2.105 268 R HA -0.247 4.094 4.340 0.001 0.000 0.239 268 R C 2.377 178.592 176.300 -0.142 0.000 1.135 268 R CA 1.949 57.506 56.100 -0.906 0.000 0.967 268 R CB -0.573 28.918 30.300 -1.347 0.000 0.861 268 R HN 0.461 nan 8.270 nan 0.000 0.442 269 F N 1.074 120.903 119.950 -0.202 0.000 2.186 269 F HA -0.123 4.405 4.527 0.001 0.000 0.299 269 F C 2.148 177.902 175.800 -0.077 0.000 1.090 269 F CA 1.698 59.613 58.000 -0.142 0.000 1.307 269 F CB -0.188 38.700 39.000 -0.186 0.000 1.019 269 F HN -0.037 nan 8.300 nan 0.000 0.489 270 S N -0.460 115.265 115.700 0.041 0.000 2.382 270 S HA -0.219 4.252 4.470 0.001 0.000 0.228 270 S C 1.755 176.320 174.600 -0.058 0.000 1.027 270 S CA 1.395 59.585 58.200 -0.017 0.000 0.991 270 S CB -0.758 62.523 63.200 0.135 0.000 0.823 270 S HN 0.455 nan 8.310 nan 0.000 0.469 271 Y N 1.782 122.026 120.300 -0.093 0.000 2.181 271 Y HA -0.043 4.507 4.550 0.001 0.000 0.288 271 Y C 2.182 177.846 175.900 -0.394 0.000 1.146 271 Y CA 0.621 58.670 58.100 -0.086 0.000 1.164 271 Y CB -0.616 37.999 38.460 0.258 0.000 0.982 271 Y HN 0.161 nan 8.280 nan 0.000 0.515 272 L N -1.159 119.846 121.223 -0.364 0.000 1.989 272 L HA -0.291 4.049 4.340 0.001 0.000 0.211 272 L C 2.661 179.257 176.870 -0.458 0.000 1.071 272 L CA 1.332 55.855 54.840 -0.528 0.000 0.749 272 L CB -0.958 40.830 42.059 -0.452 0.000 0.890 272 L HN 0.253 nan 8.230 nan 0.000 0.431 273 A N -0.387 122.082 122.820 -0.586 0.000 1.865 273 A HA -0.182 4.138 4.320 0.001 0.000 0.217 273 A C 2.292 179.739 177.584 -0.228 0.000 1.191 273 A CA 2.032 53.806 52.037 -0.438 0.000 0.623 273 A CB -0.949 17.758 19.000 -0.488 0.000 0.826 273 A HN 0.213 nan 8.150 nan 0.000 0.444 274 V N 0.272 120.064 119.914 -0.204 0.000 2.255 274 V HA -0.302 3.819 4.120 0.001 0.000 0.247 274 V C 2.460 178.482 176.094 -0.120 0.000 1.051 274 V CA 2.194 64.414 62.300 -0.134 0.000 1.018 274 V CB -0.764 30.968 31.823 -0.152 0.000 0.641 274 V HN 0.581 nan 8.190 nan 0.000 0.445 275 I N -0.406 120.063 120.570 -0.169 0.000 2.208 275 I HA -0.235 3.936 4.170 0.001 0.000 0.245 275 I C 2.708 178.766 176.117 -0.100 0.000 1.097 275 I CA 1.617 62.832 61.300 -0.143 0.000 1.363 275 I CB -0.413 37.452 38.000 -0.225 0.000 1.051 275 I HN 0.327 nan 8.210 nan 0.000 0.413 276 E N 0.904 121.030 120.200 -0.122 0.000 2.107 276 E HA -0.127 4.224 4.350 0.001 0.000 0.191 276 E C 2.203 178.817 176.600 0.023 0.000 0.982 276 E CA 1.273 57.635 56.400 -0.062 0.000 0.809 276 E CB -0.158 29.483 29.700 -0.099 0.000 0.756 276 E HN 0.516 nan 8.360 nan 0.000 0.459 277 G N 0.299 109.122 108.800 0.038 0.000 2.511 277 G HA2 -0.086 3.874 3.960 0.001 0.000 0.217 277 G HA3 -0.086 3.874 3.960 0.001 0.000 0.217 277 G C 1.590 176.589 174.900 0.166 0.000 1.133 277 G CA 0.664 45.879 45.100 0.192 0.000 0.792 277 G HN 0.329 nan 8.290 nan 0.000 0.539 278 A N 0.838 123.692 122.820 0.057 0.000 2.066 278 A HA 0.098 4.419 4.320 0.001 0.000 0.218 278 A C 2.347 179.940 177.584 0.016 0.000 1.157 278 A CA 1.350 53.396 52.037 0.015 0.000 0.670 278 A CB -0.150 18.839 19.000 -0.019 0.000 0.804 278 A HN 0.183 nan 8.150 nan 0.000 0.453 279 K N -0.369 120.062 120.400 0.051 0.000 1.991 279 K HA -0.167 4.154 4.320 0.001 0.000 0.212 279 K C 1.701 178.351 176.600 0.084 0.000 1.049 279 K CA 1.590 57.912 56.287 0.058 0.000 0.932 279 K CB -1.110 31.434 32.500 0.074 0.000 0.717 279 K HN 0.532 nan 8.250 nan 0.000 0.441 280 F N 1.879 121.823 119.950 -0.010 0.000 2.102 280 F HA -0.157 4.371 4.527 0.001 0.000 0.298 280 F C 2.043 177.800 175.800 -0.072 0.000 1.105 280 F CA 0.931 58.903 58.000 -0.048 0.000 1.239 280 F CB -0.479 38.471 39.000 -0.084 0.000 0.991 280 F HN -0.139 nan 8.300 nan 0.000 0.474 281 I N 0.126 120.526 120.570 -0.285 0.000 2.423 281 I HA -0.235 3.936 4.170 0.001 0.000 0.254 281 I C 0.777 176.723 176.117 -0.286 0.000 1.151 281 I CA 1.136 62.209 61.300 -0.379 0.000 1.421 281 I CB -0.576 37.334 38.000 -0.150 0.000 1.079 281 I HN 0.111 nan 8.210 nan 0.000 0.431 282 M N 0.000 119.495 119.600 -0.175 0.000 2.572 282 M HA 0.000 4.481 4.480 0.001 0.000 0.227 282 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 282 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411