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 2bue_1_A DATA FIRST_RESID 21 DATA SEQUENCE DSVTLRLMTE HDLAMLYEWL NRSHIVEWWG GEEARPTLAD VQEQYLPSVL DATA SEQUENCE AQESVTPYIA MLNGEPIGYA QSYVALGSGD GWWEEETDPG VRGIDQLLAN DATA SEQUENCE ASQLGKGLGT KLVRALVELL FNDPEVTKIQ TDPSPSNLRA IRCYEKAGFE DATA SEQUENCE RQGTVTTPDG PAVYMVQTRQ AFERTRSDA 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.299 176.300 -0.002 0.000 2.045 21 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 21 D CB 0.000 40.800 40.800 0.000 0.000 0.688 22 S N 0.212 115.912 115.700 0.001 0.000 2.489 22 S HA 0.555 5.014 4.470 -0.017 0.000 0.277 22 S C -0.457 174.144 174.600 0.002 0.000 1.230 22 S CA -0.454 57.748 58.200 0.002 0.000 1.053 22 S CB 0.395 63.598 63.200 0.005 0.000 0.955 22 S HN 0.239 nan 8.310 nan 0.000 0.488 23 V N 6.046 125.960 119.914 -0.000 0.000 2.461 23 V HA 0.435 4.544 4.120 -0.017 0.000 0.275 23 V C 0.784 176.876 176.094 -0.003 0.000 1.047 23 V CA -0.412 61.886 62.300 -0.002 0.000 0.955 23 V CB 0.887 32.705 31.823 -0.009 0.000 0.988 23 V HN 1.033 nan 8.190 nan 0.000 0.471 24 T N 3.471 118.026 114.554 0.002 0.000 2.940 24 T HA 0.849 5.189 4.350 -0.017 0.000 0.288 24 T C -0.800 173.899 174.700 -0.002 0.000 1.045 24 T CA -0.890 61.209 62.100 -0.002 0.000 1.018 24 T CB 1.736 70.610 68.868 0.010 0.000 1.151 24 T HN 0.284 nan 8.240 nan 0.000 0.529 25 L N 1.154 122.367 121.223 -0.017 0.000 2.365 25 L HA 0.716 5.046 4.340 -0.017 0.000 0.273 25 L C 0.092 176.996 176.870 0.057 0.000 1.000 25 L CA -1.132 53.704 54.840 -0.007 0.000 0.819 25 L CB 2.069 44.032 42.059 -0.161 0.000 1.284 25 L HN 0.844 nan 8.230 nan 0.000 0.418 26 R N 2.568 123.144 120.500 0.128 0.000 2.854 26 R HA 0.716 5.046 4.340 -0.017 0.000 0.271 26 R C -1.126 175.308 176.300 0.223 0.000 0.994 26 R CA -0.997 55.193 56.100 0.149 0.000 0.945 26 R CB 1.384 31.747 30.300 0.106 0.000 1.194 26 R HN 0.409 nan 8.270 nan 0.000 0.476 27 L N 2.347 123.678 121.223 0.179 0.000 2.525 27 L HA 0.098 4.428 4.340 -0.017 0.000 0.278 27 L C 0.809 177.723 176.870 0.073 0.000 1.218 27 L CA 0.146 55.044 54.840 0.095 0.000 0.878 27 L CB 0.411 42.496 42.059 0.044 0.000 1.127 27 L HN 0.601 nan 8.230 nan 0.000 0.492 28 M N 2.979 122.599 119.600 0.034 0.000 2.242 28 M HA 0.186 4.656 4.480 -0.017 0.000 0.344 28 M C 0.261 176.589 176.300 0.047 0.000 1.140 28 M CA -0.021 55.321 55.300 0.069 0.000 1.160 28 M CB 1.017 33.688 32.600 0.118 0.000 1.491 28 M HN 0.777 nan 8.290 nan 0.000 0.459 29 T N -0.242 114.343 114.554 0.053 0.000 2.940 29 T HA 0.331 4.671 4.350 -0.017 0.000 0.288 29 T C 0.804 175.485 174.700 -0.031 0.000 1.045 29 T CA -0.481 61.637 62.100 0.031 0.000 1.018 29 T CB 1.212 70.144 68.868 0.107 0.000 1.151 29 T HN 0.826 nan 8.240 nan 0.000 0.529 30 E N 0.089 120.209 120.200 -0.133 0.000 2.219 30 E HA -0.293 4.047 4.350 -0.017 0.000 0.198 30 E C 1.215 177.652 176.600 -0.271 0.000 0.998 30 E CA 1.500 57.768 56.400 -0.220 0.000 0.818 30 E CB -0.610 28.916 29.700 -0.291 0.000 0.741 30 E HN 0.741 nan 8.360 nan 0.000 0.477 31 H N 0.807 119.864 119.070 -0.022 0.000 2.545 31 H HA -0.008 4.538 4.556 -0.017 0.000 0.282 31 H C 0.784 176.076 175.328 -0.060 0.000 1.020 31 H CA 1.217 57.245 56.048 -0.035 0.000 1.243 31 H CB 0.103 29.851 29.762 -0.024 0.000 1.377 31 H HN 0.338 nan 8.280 nan 0.000 0.581 32 D N 0.279 120.682 120.400 0.004 0.000 2.350 32 D HA 0.028 4.658 4.640 -0.017 0.000 0.213 32 D C 2.125 178.330 176.300 -0.159 0.000 1.031 32 D CA -0.031 53.919 54.000 -0.083 0.000 0.861 32 D CB 0.440 41.204 40.800 -0.060 0.000 0.926 32 D HN 0.327 nan 8.370 nan 0.000 0.520 33 L N 0.838 121.994 121.223 -0.112 0.000 2.093 33 L HA -0.097 4.232 4.340 -0.017 0.000 0.208 33 L C 2.582 179.379 176.870 -0.122 0.000 1.085 33 L CA 0.974 55.743 54.840 -0.118 0.000 0.755 33 L CB -0.362 41.652 42.059 -0.075 0.000 0.904 33 L HN -0.030 nan 8.230 nan 0.000 0.435 34 A N -0.085 122.676 122.820 -0.098 0.000 1.902 34 A HA -0.288 4.022 4.320 -0.017 0.000 0.217 34 A C 2.359 179.884 177.584 -0.098 0.000 1.181 34 A CA 2.087 54.096 52.037 -0.047 0.000 0.623 34 A CB -0.558 18.419 19.000 -0.037 0.000 0.818 34 A HN 0.435 nan 8.150 nan 0.000 0.443 35 M N -1.023 118.418 119.600 -0.265 0.000 2.086 35 M HA -0.142 4.328 4.480 -0.017 0.000 0.261 35 M C 2.072 177.852 176.300 -0.867 0.000 1.067 35 M CA 2.102 57.070 55.300 -0.553 0.000 1.116 35 M CB -0.219 31.996 32.600 -0.642 0.000 1.348 35 M HN 0.384 nan 8.290 nan 0.000 0.407 36 L N 0.113 120.915 121.223 -0.702 0.000 2.042 36 L HA -0.225 4.105 4.340 -0.017 0.000 0.210 36 L C 2.296 178.954 176.870 -0.354 0.000 1.076 36 L CA 1.980 56.467 54.840 -0.588 0.000 0.749 36 L CB -1.232 40.528 42.059 -0.499 0.000 0.893 36 L HN 0.530 nan 8.230 nan 0.000 0.432 37 Y N 0.678 120.773 120.300 -0.341 0.000 2.097 37 Y HA -0.313 4.227 4.550 -0.017 0.000 0.282 37 Y C 2.574 178.384 175.900 -0.151 0.000 1.152 37 Y CA 2.318 60.286 58.100 -0.218 0.000 1.136 37 Y CB -0.601 37.765 38.460 -0.157 0.000 0.975 37 Y HN 0.507 nan 8.280 nan 0.000 0.498 38 E N -0.522 119.429 120.200 -0.415 0.000 2.049 38 E HA -0.265 4.075 4.350 -0.017 0.000 0.198 38 E C 1.982 178.495 176.600 -0.145 0.000 1.007 38 E CA 1.922 58.101 56.400 -0.369 0.000 0.809 38 E CB -0.560 29.040 29.700 -0.167 0.000 0.749 38 E HN 0.582 nan 8.360 nan 0.000 0.450 39 W N 0.799 121.943 121.300 -0.259 0.000 2.318 39 W HA -0.153 4.495 4.660 -0.021 0.000 0.313 39 W C 2.250 178.567 176.519 -0.336 0.000 1.221 39 W CA 0.696 57.886 57.345 -0.258 0.000 1.266 39 W CB -1.092 28.219 29.460 -0.248 0.000 1.150 39 W HN 0.199 nan 8.180 nan 0.000 0.496 40 L N 0.488 121.626 121.223 -0.142 0.000 2.456 40 L HA -0.128 4.202 4.340 -0.017 0.000 0.224 40 L C 1.414 178.185 176.870 -0.166 0.000 1.148 40 L CA 0.839 55.545 54.840 -0.223 0.000 0.825 40 L CB -0.644 41.259 42.059 -0.261 0.000 0.937 40 L HN 0.035 nan 8.230 nan 0.000 0.450 41 N N -0.051 118.525 118.700 -0.208 0.000 2.203 41 N HA 0.100 4.830 4.740 -0.017 0.000 0.207 41 N C 0.084 175.513 175.510 -0.135 0.000 1.130 41 N CA -0.012 52.929 53.050 -0.181 0.000 0.861 41 N CB 0.585 38.900 38.487 -0.287 0.000 1.005 41 N HN 0.295 nan 8.380 nan 0.000 0.507 42 R N 0.654 121.071 120.500 -0.138 0.000 2.438 42 R HA 0.103 4.433 4.340 -0.017 0.000 0.287 42 R C 1.336 177.559 176.300 -0.129 0.000 1.077 42 R CA -0.060 55.977 56.100 -0.104 0.000 1.034 42 R CB 1.138 31.386 30.300 -0.087 0.000 0.993 42 R HN -0.061 nan 8.270 nan 0.000 0.459 43 S N 2.089 117.771 115.700 -0.030 0.000 2.374 43 S HA -0.205 4.255 4.470 -0.017 0.000 0.227 43 S C 1.897 176.487 174.600 -0.018 0.000 1.037 43 S CA 1.746 59.934 58.200 -0.020 0.000 1.024 43 S CB -0.214 62.994 63.200 0.014 0.000 0.861 43 S HN 0.817 nan 8.310 nan 0.000 0.456 44 H N -0.120 118.945 119.070 -0.008 0.000 2.521 44 H HA 0.091 4.636 4.556 -0.018 0.000 0.286 44 H C 1.926 177.309 175.328 0.091 0.000 1.034 44 H CA 1.287 57.356 56.048 0.034 0.000 1.278 44 H CB -0.407 29.376 29.762 0.035 0.000 1.386 44 H HN 0.504 nan 8.280 nan 0.000 0.567 45 I N 0.399 120.708 120.570 -0.436 0.000 2.556 45 I HA -0.131 4.028 4.170 -0.017 0.000 0.251 45 I C 2.552 178.671 176.117 0.003 0.000 1.105 45 I CA 0.280 61.444 61.300 -0.228 0.000 1.436 45 I CB 0.059 37.806 38.000 -0.422 0.000 1.139 45 I HN -0.014 nan 8.210 nan 0.000 0.438 46 V N 1.286 121.165 119.914 -0.060 0.000 2.380 46 V HA -0.359 3.751 4.120 -0.017 0.000 0.251 46 V C 2.479 178.552 176.094 -0.035 0.000 1.063 46 V CA 2.330 64.626 62.300 -0.006 0.000 1.055 46 V CB -0.735 31.064 31.823 -0.041 0.000 0.657 46 V HN 0.520 nan 8.190 nan 0.000 0.455 47 E N -1.266 118.842 120.200 -0.153 0.000 2.130 47 E HA -0.269 4.070 4.350 -0.017 0.000 0.196 47 E C 1.699 177.977 176.600 -0.536 0.000 0.998 47 E CA 2.200 58.332 56.400 -0.447 0.000 0.806 47 E CB -0.105 29.206 29.700 -0.649 0.000 0.738 47 E HN 0.814 nan 8.360 nan 0.000 0.459 48 W N -1.353 120.027 121.300 0.134 0.000 2.714 48 W HA 0.275 4.945 4.660 0.016 0.000 0.353 48 W C -0.023 176.630 176.519 0.224 0.000 0.999 48 W CA -1.059 56.382 57.345 0.159 0.000 1.629 48 W CB 0.764 30.326 29.460 0.169 0.000 1.106 48 W HN 0.016 nan 8.180 nan 0.000 0.545 49 W N 1.036 122.454 121.300 0.197 0.000 2.968 49 W HA 0.460 5.105 4.660 -0.025 0.000 0.337 49 W C 0.240 176.821 176.519 0.103 0.000 1.060 49 W CA -0.049 57.394 57.345 0.162 0.000 1.240 49 W CB 1.530 31.072 29.460 0.137 0.000 1.370 49 W HN 0.096 nan 8.180 nan 0.000 0.459 50 G N 2.599 111.524 108.800 0.208 0.000 3.330 50 G HA2 0.125 4.075 3.960 -0.017 0.000 0.197 50 G HA3 0.125 4.075 3.960 -0.017 0.000 0.197 50 G C 0.794 175.757 174.900 0.104 0.000 1.284 50 G CA 0.859 46.095 45.100 0.228 0.000 0.921 50 G HN 1.713 nan 8.290 nan 0.000 0.466 51 G N 0.743 109.592 108.800 0.081 0.000 2.596 51 G HA2 -0.375 3.575 3.960 -0.017 0.000 0.304 51 G HA3 -0.375 3.575 3.960 -0.017 0.000 0.304 51 G C 0.885 175.815 174.900 0.050 0.000 1.189 51 G CA 1.454 46.587 45.100 0.055 0.000 0.986 51 G HN 1.098 nan 8.290 nan 0.000 0.548 52 E N 1.108 121.334 120.200 0.043 0.000 2.160 52 E HA -0.104 4.235 4.350 -0.017 0.000 0.195 52 E C 2.066 178.699 176.600 0.054 0.000 0.991 52 E CA 1.435 57.858 56.400 0.038 0.000 0.810 52 E CB -0.095 29.623 29.700 0.030 0.000 0.742 52 E HN 0.690 nan 8.360 nan 0.000 0.466 53 E N 0.242 120.488 120.200 0.077 0.000 2.419 53 E HA 0.191 4.531 4.350 -0.017 0.000 0.190 53 E C -0.200 176.481 176.600 0.134 0.000 1.040 53 E CA -0.501 55.962 56.400 0.105 0.000 0.900 53 E CB 0.638 30.413 29.700 0.126 0.000 1.054 53 E HN 0.118 nan 8.360 nan 0.000 0.462 54 A N 1.536 124.422 122.820 0.111 0.000 2.520 54 A HA 0.029 4.339 4.320 -0.017 0.000 0.235 54 A C 0.336 177.972 177.584 0.087 0.000 1.065 54 A CA 0.077 52.180 52.037 0.110 0.000 0.764 54 A CB 0.029 19.070 19.000 0.068 0.000 1.002 54 A HN 0.446 nan 8.150 nan 0.000 0.502 55 R N -0.595 119.950 120.500 0.074 0.000 3.205 55 R HA -0.121 4.209 4.340 -0.017 0.000 0.249 55 R C -2.414 173.942 176.300 0.093 0.000 0.937 55 R CA 0.621 56.753 56.100 0.053 0.000 0.641 55 R CB -1.924 28.395 30.300 0.031 0.000 1.114 55 R HN 0.732 nan 8.270 nan 0.000 0.451 56 P HA 0.007 nan 4.420 nan 0.000 0.271 56 P C 0.462 177.903 177.300 0.234 0.000 1.218 56 P CA 0.002 63.200 63.100 0.164 0.000 0.780 56 P CB 0.735 32.551 31.700 0.192 0.000 0.901 57 T N -0.247 114.405 114.554 0.162 0.000 2.766 57 T HA 0.044 4.383 4.350 -0.017 0.000 0.295 57 T C 1.323 175.975 174.700 -0.080 0.000 1.024 57 T CA -0.634 61.534 62.100 0.113 0.000 1.018 57 T CB 0.203 69.078 68.868 0.011 0.000 1.002 57 T HN 0.221 nan 8.240 nan 0.000 0.532 58 L N 1.522 122.375 121.223 -0.617 0.000 2.012 58 L HA 0.053 4.383 4.340 -0.017 0.000 0.210 58 L C 2.776 179.455 176.870 -0.318 0.000 1.073 58 L CA 2.454 56.763 54.840 -0.885 0.000 0.748 58 L CB -1.615 39.848 42.059 -0.992 0.000 0.891 58 L HN 0.929 nan 8.230 nan 0.000 0.431 59 A N -0.777 121.922 122.820 -0.202 0.000 1.908 59 A HA -0.245 4.065 4.320 -0.017 0.000 0.218 59 A C 2.007 179.568 177.584 -0.038 0.000 1.181 59 A CA 1.924 53.901 52.037 -0.099 0.000 0.627 59 A CB -0.939 18.019 19.000 -0.070 0.000 0.818 59 A HN 0.556 nan 8.150 nan 0.000 0.445 60 D N -0.246 120.150 120.400 -0.006 0.000 2.116 60 D HA -0.132 4.498 4.640 -0.017 0.000 0.193 60 D C 2.064 178.431 176.300 0.113 0.000 0.998 60 D CA 1.673 55.707 54.000 0.058 0.000 0.836 60 D CB -0.522 40.334 40.800 0.093 0.000 0.951 60 D HN 0.230 nan 8.370 nan 0.000 0.449 61 V N 0.726 120.708 119.914 0.113 0.000 2.358 61 V HA -0.230 3.880 4.120 -0.017 0.000 0.246 61 V C 2.467 178.647 176.094 0.143 0.000 1.047 61 V CA 1.505 63.917 62.300 0.187 0.000 1.035 61 V CB -0.522 31.339 31.823 0.065 0.000 0.658 61 V HN 0.194 nan 8.190 nan 0.000 0.452 62 Q N -0.187 119.628 119.800 0.025 0.000 2.096 62 Q HA -0.248 4.082 4.340 -0.017 0.000 0.204 62 Q C 2.235 178.247 176.000 0.020 0.000 0.982 62 Q CA 1.925 57.728 55.803 0.001 0.000 0.850 62 Q CB -0.158 28.549 28.738 -0.052 0.000 0.901 62 Q HN 0.704 nan 8.270 nan 0.000 0.422 63 E N 0.076 120.289 120.200 0.021 0.000 2.158 63 E HA -0.138 4.201 4.350 -0.017 0.000 0.191 63 E C 1.809 178.411 176.600 0.003 0.000 0.982 63 E CA 0.720 57.125 56.400 0.007 0.000 0.823 63 E CB 0.187 29.888 29.700 0.001 0.000 0.766 63 E HN 0.369 nan 8.360 nan 0.000 0.468 64 Q N -1.046 118.770 119.800 0.027 0.000 2.396 64 Q HA 0.049 4.379 4.340 -0.017 0.000 0.220 64 Q C 0.710 176.589 176.000 -0.203 0.000 0.900 64 Q CA 0.499 56.249 55.803 -0.089 0.000 0.925 64 Q CB 0.493 29.166 28.738 -0.108 0.000 1.065 64 Q HN 0.311 nan 8.270 nan 0.000 0.535 65 Y N -0.280 120.022 120.300 0.004 0.000 2.481 65 Y HA 0.183 4.721 4.550 -0.019 0.000 0.247 65 Y C 0.166 176.070 175.900 0.007 0.000 1.151 65 Y CA -0.764 57.345 58.100 0.014 0.000 1.238 65 Y CB 0.747 39.191 38.460 -0.026 0.000 1.179 65 Y HN 0.059 nan 8.280 nan 0.000 0.524 66 L N 3.069 124.348 121.223 0.095 0.000 2.601 66 L HA 0.050 4.379 4.340 -0.017 0.000 0.277 66 L C -1.704 175.185 176.870 0.032 0.000 1.219 66 L CA -1.252 53.611 54.840 0.038 0.000 0.915 66 L CB 0.734 42.795 42.059 0.002 0.000 1.160 66 L HN -0.082 nan 8.230 nan 0.000 0.494 67 P HA -0.204 nan 4.420 nan 0.000 0.216 67 P C 1.540 178.839 177.300 -0.002 0.000 1.150 67 P CA 1.942 65.052 63.100 0.015 0.000 0.843 67 P CB 0.078 31.779 31.700 0.001 0.000 0.787 68 S N -1.617 114.079 115.700 -0.008 0.000 2.399 68 S HA -0.106 4.354 4.470 -0.017 0.000 0.231 68 S C 1.944 176.537 174.600 -0.013 0.000 1.022 68 S CA 1.281 59.474 58.200 -0.011 0.000 0.983 68 S CB -1.621 61.571 63.200 -0.012 0.000 0.803 68 S HN -0.030 nan 8.310 nan 0.000 0.480 69 V N 1.976 121.881 119.914 -0.015 0.000 2.379 69 V HA -0.010 4.100 4.120 -0.017 0.000 0.245 69 V C 2.520 178.593 176.094 -0.034 0.000 1.044 69 V CA 1.440 63.725 62.300 -0.025 0.000 1.036 69 V CB -0.788 31.017 31.823 -0.031 0.000 0.664 69 V HN 0.449 nan 8.190 nan 0.000 0.453 70 L N 0.323 121.528 121.223 -0.031 0.000 2.083 70 L HA -0.167 4.163 4.340 -0.017 0.000 0.209 70 L C 2.720 179.579 176.870 -0.019 0.000 1.083 70 L CA 1.460 56.279 54.840 -0.034 0.000 0.752 70 L CB -0.796 41.264 42.059 0.000 0.000 0.899 70 L HN 0.373 nan 8.230 nan 0.000 0.433 71 A N -0.420 122.393 122.820 -0.013 0.000 1.978 71 A HA -0.218 4.092 4.320 -0.017 0.000 0.220 71 A C 2.177 179.759 177.584 -0.003 0.000 1.170 71 A CA 1.311 53.344 52.037 -0.007 0.000 0.636 71 A CB -0.316 18.680 19.000 -0.007 0.000 0.810 71 A HN 0.458 nan 8.150 nan 0.000 0.448 72 Q N 0.238 120.033 119.800 -0.009 0.000 2.364 72 Q HA -0.131 4.198 4.340 -0.017 0.000 0.207 72 Q C 0.819 176.816 176.000 -0.005 0.000 0.970 72 Q CA 1.329 57.128 55.803 -0.006 0.000 0.888 72 Q CB -0.266 28.465 28.738 -0.011 0.000 0.951 72 Q HN 0.988 nan 8.270 nan 0.000 0.469 73 E N -0.560 119.632 120.200 -0.013 0.000 2.569 73 E HA 0.245 4.585 4.350 -0.017 0.000 0.205 73 E C -0.352 176.253 176.600 0.008 0.000 1.006 73 E CA -0.299 56.091 56.400 -0.016 0.000 0.985 73 E CB 0.421 30.086 29.700 -0.058 0.000 1.060 73 E HN -0.098 nan 8.360 nan 0.000 0.460 74 S N -0.442 115.273 115.700 0.025 0.000 3.635 74 S HA -0.121 4.339 4.470 -0.017 0.000 0.328 74 S C -0.067 174.582 174.600 0.081 0.000 1.135 74 S CA 0.754 58.986 58.200 0.053 0.000 0.942 74 S CB -1.548 61.699 63.200 0.078 0.000 0.930 74 S HN 0.339 nan 8.310 nan 0.000 0.512 75 V N 1.382 121.326 119.914 0.049 0.000 2.459 75 V HA 0.571 4.681 4.120 -0.017 0.000 0.295 75 V C 0.459 176.560 176.094 0.011 0.000 1.029 75 V CA -0.404 61.938 62.300 0.070 0.000 0.874 75 V CB 2.147 33.998 31.823 0.047 0.000 0.985 75 V HN 0.352 nan 8.190 nan 0.000 0.438 76 T N 7.428 121.963 114.554 -0.031 0.000 2.791 76 T HA 0.464 4.804 4.350 -0.017 0.000 0.288 76 T C -2.757 171.673 174.700 -0.450 0.000 0.999 76 T CA -1.152 60.818 62.100 -0.216 0.000 0.952 76 T CB 1.871 70.597 68.868 -0.236 0.000 0.938 76 T HN 0.484 nan 8.240 nan 0.000 0.444 77 P HA 0.487 nan 4.420 nan 0.000 0.292 77 P C -1.566 175.373 177.300 -0.603 0.000 1.283 77 P CA -0.642 62.256 63.100 -0.336 0.000 0.835 77 P CB 0.849 32.625 31.700 0.127 0.000 1.017 78 Y N 1.277 121.477 120.300 -0.166 0.000 2.536 78 Y HA 0.481 5.020 4.550 -0.018 0.000 0.347 78 Y C 0.441 176.308 175.900 -0.055 0.000 1.000 78 Y CA -1.225 56.822 58.100 -0.088 0.000 1.051 78 Y CB 1.568 39.971 38.460 -0.094 0.000 1.259 78 Y HN 0.134 nan 8.280 nan 0.000 0.468 79 I N 2.199 122.899 120.570 0.217 0.000 2.354 79 I HA 0.475 4.635 4.170 -0.017 0.000 0.292 79 I C 0.084 176.311 176.117 0.182 0.000 0.989 79 I CA -0.976 60.464 61.300 0.235 0.000 1.188 79 I CB 1.061 39.196 38.000 0.224 0.000 1.342 79 I HN 0.755 nan 8.210 nan 0.000 0.457 80 A N 8.399 131.316 122.820 0.162 0.000 2.366 80 A HA 0.701 5.010 4.320 -0.017 0.000 0.272 80 A C -0.084 177.557 177.584 0.095 0.000 1.135 80 A CA -0.369 51.720 52.037 0.086 0.000 0.804 80 A CB 0.439 19.460 19.000 0.036 0.000 1.064 80 A HN 0.633 nan 8.150 nan 0.000 0.499 81 M N 2.379 122.018 119.600 0.065 0.000 2.456 81 M HA 0.556 5.025 4.480 -0.017 0.000 0.324 81 M C -1.224 175.096 176.300 0.034 0.000 1.124 81 M CA -0.712 54.625 55.300 0.062 0.000 0.959 81 M CB 1.204 33.841 32.600 0.062 0.000 1.692 81 M HN 0.608 nan 8.290 nan 0.000 0.444 82 L N 4.531 125.773 121.223 0.031 0.000 2.476 82 L HA 0.483 4.813 4.340 -0.017 0.000 0.269 82 L C -0.482 176.399 176.870 0.019 0.000 0.965 82 L CA 0.332 55.182 54.840 0.016 0.000 0.845 82 L CB 1.200 43.261 42.059 0.002 0.000 1.259 82 L HN 0.794 nan 8.230 nan 0.000 0.403 83 N N 4.201 122.911 118.700 0.016 0.000 2.714 83 N HA -0.213 4.517 4.740 -0.017 0.000 0.252 83 N C 0.996 176.519 175.510 0.022 0.000 1.014 83 N CA 1.416 54.476 53.050 0.015 0.000 0.735 83 N CB -1.149 37.344 38.487 0.010 0.000 0.924 83 N HN 1.342 nan 8.380 nan 0.000 0.540 84 G N -1.397 107.419 108.800 0.027 0.000 2.168 84 G HA2 -0.333 3.617 3.960 -0.017 0.000 0.263 84 G HA3 -0.333 3.617 3.960 -0.017 0.000 0.263 84 G C -0.213 174.714 174.900 0.044 0.000 0.977 84 G CA 0.795 45.915 45.100 0.033 0.000 0.659 84 G HN 0.493 nan 8.290 nan 0.000 0.533 85 E N 0.812 121.042 120.200 0.050 0.000 2.183 85 E HA 0.420 4.760 4.350 -0.017 0.000 0.271 85 E C -2.530 174.130 176.600 0.101 0.000 0.919 85 E CA -2.096 54.347 56.400 0.071 0.000 0.781 85 E CB 2.190 31.925 29.700 0.058 0.000 1.140 85 E HN 0.165 nan 8.360 nan 0.000 0.402 86 P HA 0.148 nan 4.420 nan 0.000 0.276 86 P C 0.432 177.877 177.300 0.241 0.000 1.253 86 P CA 0.076 63.333 63.100 0.261 0.000 0.766 86 P CB 0.309 32.224 31.700 0.359 0.000 0.845 87 I N 0.447 121.075 120.570 0.096 0.000 4.240 87 I HA 0.586 4.746 4.170 -0.017 0.000 0.331 87 I C 0.481 176.395 176.117 -0.339 0.000 1.381 87 I CA -0.235 60.996 61.300 -0.114 0.000 1.136 87 I CB 0.730 38.687 38.000 -0.071 0.000 1.137 87 I HN 0.367 nan 8.210 nan 0.000 0.411 88 G N 0.233 108.873 108.800 -0.268 0.000 2.441 88 G HA2 0.376 4.326 3.960 -0.017 0.000 0.294 88 G HA3 0.376 4.326 3.960 -0.017 0.000 0.294 88 G C -2.535 172.465 174.900 0.167 0.000 1.393 88 G CA -0.622 44.288 45.100 -0.316 0.000 0.796 88 G HN 0.085 nan 8.290 nan 0.000 0.494 89 Y N 0.322 120.654 120.300 0.054 0.000 2.446 89 Y HA 0.795 5.336 4.550 -0.015 0.000 0.345 89 Y C -0.116 175.870 175.900 0.144 0.000 0.984 89 Y CA -0.201 58.009 58.100 0.184 0.000 1.058 89 Y CB 1.924 40.459 38.460 0.125 0.000 1.220 89 Y HN 1.125 nan 8.280 nan 0.000 0.455 90 A N 5.129 127.624 122.820 -0.542 0.000 2.566 90 A HA 0.779 5.088 4.320 -0.017 0.000 0.292 90 A C -1.773 175.574 177.584 -0.394 0.000 1.112 90 A CA -0.889 50.989 52.037 -0.266 0.000 0.707 90 A CB 1.969 20.977 19.000 0.013 0.000 1.302 90 A HN 0.802 nan 8.150 nan 0.000 0.409 91 Q N -0.251 119.577 119.800 0.046 0.000 2.377 91 Q HA 0.722 5.052 4.340 -0.017 0.000 0.279 91 Q C -0.961 175.199 176.000 0.267 0.000 1.049 91 Q CA -0.673 55.217 55.803 0.145 0.000 0.825 91 Q CB 1.899 30.783 28.738 0.244 0.000 1.401 91 Q HN 0.998 nan 8.270 nan 0.000 0.404 92 S N 0.858 116.722 115.700 0.273 0.000 2.568 92 S HA 0.856 5.316 4.470 -0.017 0.000 0.302 92 S C -1.003 173.659 174.600 0.104 0.000 1.082 92 S CA -0.592 57.678 58.200 0.116 0.000 1.009 92 S CB 0.901 64.176 63.200 0.125 0.000 1.069 92 S HN 0.749 nan 8.310 nan 0.000 0.500 93 Y N -1.607 118.694 120.300 0.001 0.000 2.562 93 Y HA 0.730 5.270 4.550 -0.017 0.000 0.345 93 Y C -1.302 174.582 175.900 -0.026 0.000 1.045 93 Y CA -1.681 56.410 58.100 -0.014 0.000 1.028 93 Y CB 0.606 39.051 38.460 -0.024 0.000 1.297 93 Y HN 0.455 nan 8.280 nan 0.000 0.463 94 V N 3.531 123.538 119.914 0.156 0.000 2.405 94 V HA 0.328 4.438 4.120 -0.017 0.000 0.264 94 V C 1.160 177.400 176.094 0.243 0.000 1.048 94 V CA 0.525 62.886 62.300 0.101 0.000 0.966 94 V CB 0.166 32.038 31.823 0.081 0.000 1.015 94 V HN 1.137 nan 8.190 nan 0.000 0.477 95 A N 5.056 127.978 122.820 0.170 0.000 1.902 95 A HA -0.141 4.169 4.320 -0.017 0.000 0.217 95 A C 1.892 179.671 177.584 0.325 0.000 1.181 95 A CA 1.593 53.799 52.037 0.281 0.000 0.623 95 A CB -0.435 18.556 19.000 -0.014 0.000 0.818 95 A HN 0.744 nan 8.150 nan 0.000 0.443 96 L N -0.061 121.282 121.223 0.199 0.000 2.187 96 L HA -0.032 4.297 4.340 -0.017 0.000 0.213 96 L C 1.985 178.956 176.870 0.167 0.000 1.100 96 L CA 1.813 56.758 54.840 0.175 0.000 0.765 96 L CB -0.491 41.635 42.059 0.112 0.000 0.904 96 L HN 0.307 nan 8.230 nan 0.000 0.437 97 G N -1.602 107.298 108.800 0.165 0.000 3.371 97 G HA2 0.135 4.084 3.960 -0.017 0.000 0.248 97 G HA3 0.135 4.084 3.960 -0.017 0.000 0.248 97 G C 0.399 175.377 174.900 0.129 0.000 1.161 97 G CA 0.044 45.221 45.100 0.129 0.000 0.796 97 G HN 0.335 nan 8.290 nan 0.000 0.539 98 S N -0.451 115.359 115.700 0.183 0.000 2.669 98 S HA 0.589 5.049 4.470 -0.017 0.000 0.270 98 S C 1.066 175.735 174.600 0.115 0.000 1.225 98 S CA -0.173 58.099 58.200 0.121 0.000 0.991 98 S CB 1.262 64.592 63.200 0.217 0.000 0.987 98 S HN 0.386 nan 8.310 nan 0.000 0.552 99 G N 0.228 109.076 108.800 0.079 0.000 2.732 99 G HA2 0.143 4.093 3.960 -0.017 0.000 0.244 99 G HA3 0.143 4.093 3.960 -0.017 0.000 0.244 99 G C -0.288 174.733 174.900 0.202 0.000 1.226 99 G CA -0.325 44.862 45.100 0.145 0.000 0.860 99 G HN 0.647 nan 8.290 nan 0.000 0.583 100 D N -0.510 119.953 120.400 0.104 0.000 2.583 100 D HA 0.313 4.942 4.640 -0.017 0.000 0.232 100 D C 1.512 177.782 176.300 -0.050 0.000 1.128 100 D CA 1.914 55.931 54.000 0.028 0.000 0.859 100 D CB 0.423 41.221 40.800 -0.003 0.000 1.169 100 D HN 0.969 nan 8.370 nan 0.000 0.481 101 G N 2.705 111.425 108.800 -0.134 0.000 2.241 101 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.244 101 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.244 101 G C 0.056 174.650 174.900 -0.510 0.000 0.998 101 G CA 0.071 44.972 45.100 -0.332 0.000 0.621 101 G HN 0.481 nan 8.290 nan 0.000 0.519 102 W N 0.489 121.597 121.300 -0.319 0.000 2.338 102 W HA 0.571 5.218 4.660 -0.021 0.000 0.307 102 W C 0.600 176.863 176.519 -0.427 0.000 1.167 102 W CA -0.185 56.793 57.345 -0.612 0.000 1.208 102 W CB 0.029 29.182 29.460 -0.512 0.000 1.228 102 W HN 0.321 nan 8.180 nan 0.000 0.499 103 W N 2.612 124.043 121.300 0.218 0.000 5.770 103 W HA -0.294 4.355 4.660 -0.018 0.000 0.389 103 W C 1.149 177.714 176.519 0.076 0.000 1.469 103 W CA 0.002 57.432 57.345 0.143 0.000 0.975 103 W CB -1.335 28.255 29.460 0.217 0.000 2.622 103 W HN 0.420 nan 8.180 nan 0.000 1.500 104 E N 0.757 121.015 120.200 0.097 0.000 2.268 104 E HA -0.156 4.184 4.350 -0.017 0.000 0.195 104 E C 1.750 178.394 176.600 0.074 0.000 0.995 104 E CA 1.351 57.788 56.400 0.061 0.000 0.836 104 E CB 0.038 29.726 29.700 -0.020 0.000 0.763 104 E HN 0.482 nan 8.360 nan 0.000 0.491 105 E N 0.721 120.972 120.200 0.085 0.000 2.478 105 E HA -0.010 4.329 4.350 -0.017 0.000 0.194 105 E C 0.522 177.175 176.600 0.088 0.000 1.045 105 E CA 0.076 56.514 56.400 0.065 0.000 0.868 105 E CB -0.106 29.615 29.700 0.035 0.000 0.885 105 E HN 0.139 nan 8.360 nan 0.000 0.505 106 E N 1.152 121.438 120.200 0.144 0.000 2.392 106 E HA 0.016 4.356 4.350 -0.017 0.000 0.264 106 E C 0.875 177.533 176.600 0.097 0.000 1.024 106 E CA 0.453 56.933 56.400 0.134 0.000 0.903 106 E CB 0.727 30.542 29.700 0.192 0.000 0.963 106 E HN 0.065 nan 8.360 nan 0.000 0.432 107 T N -0.206 114.392 114.554 0.074 0.000 2.986 107 T HA 0.137 4.476 4.350 -0.017 0.000 0.264 107 T C 0.002 174.733 174.700 0.052 0.000 0.964 107 T CA -0.253 61.882 62.100 0.058 0.000 0.895 107 T CB 0.097 68.992 68.868 0.045 0.000 1.163 107 T HN 0.320 nan 8.240 nan 0.000 0.517 108 D N 3.431 123.862 120.400 0.053 0.000 2.359 108 D HA 0.328 4.958 4.640 -0.017 0.000 0.230 108 D C -1.562 174.762 176.300 0.039 0.000 1.118 108 D CA -2.544 51.480 54.000 0.041 0.000 0.844 108 D CB 2.130 42.952 40.800 0.038 0.000 1.059 108 D HN 0.028 nan 8.370 nan 0.000 0.493 109 P HA 0.045 nan 4.420 nan 0.000 0.237 109 P C 1.088 178.400 177.300 0.019 0.000 1.178 109 P CA 0.263 63.384 63.100 0.034 0.000 0.766 109 P CB 0.311 32.031 31.700 0.033 0.000 0.876 110 G N 0.103 108.912 108.800 0.014 0.000 2.813 110 G HA2 0.041 3.990 3.960 -0.017 0.000 0.209 110 G HA3 0.041 3.990 3.960 -0.017 0.000 0.209 110 G C 0.492 175.379 174.900 -0.021 0.000 1.150 110 G CA -0.017 45.086 45.100 0.003 0.000 0.785 110 G HN 0.159 nan 8.290 nan 0.000 0.535 111 V N 2.122 122.021 119.914 -0.025 0.000 2.508 111 V HA 0.341 4.450 4.120 -0.017 0.000 0.281 111 V C -0.015 175.992 176.094 -0.144 0.000 1.041 111 V CA -0.292 61.966 62.300 -0.069 0.000 1.016 111 V CB 0.889 32.688 31.823 -0.041 0.000 0.984 111 V HN 0.190 nan 8.190 nan 0.000 0.478 112 R N 3.247 123.603 120.500 -0.239 0.000 2.599 112 R HA 0.663 4.993 4.340 -0.017 0.000 0.295 112 R C 0.100 176.063 176.300 -0.563 0.000 0.963 112 R CA -0.390 55.489 56.100 -0.368 0.000 0.883 112 R CB 2.142 32.250 30.300 -0.321 0.000 1.171 112 R HN 0.833 nan 8.270 nan 0.000 0.450 113 G N 1.728 109.877 108.800 -1.086 0.000 2.489 113 G HA2 0.735 4.684 3.960 -0.017 0.000 0.327 113 G HA3 0.735 4.684 3.960 -0.017 0.000 0.327 113 G C -0.314 174.034 174.900 -0.921 0.000 1.189 113 G CA -0.718 43.655 45.100 -1.211 0.000 0.962 113 G HN 0.567 nan 8.290 nan 0.000 0.486 114 I N -2.174 118.161 120.570 -0.392 0.000 2.828 114 I HA 0.710 4.870 4.170 -0.017 0.000 0.302 114 I C -1.600 174.587 176.117 0.116 0.000 1.101 114 I CA -1.088 60.163 61.300 -0.083 0.000 1.031 114 I CB 3.003 40.969 38.000 -0.056 0.000 1.231 114 I HN 0.242 nan 8.210 nan 0.000 0.427 115 D N 3.625 124.179 120.400 0.258 0.000 2.756 115 D HA 0.421 5.050 4.640 -0.017 0.000 0.226 115 D C -1.486 175.105 176.300 0.486 0.000 1.186 115 D CA -0.154 54.067 54.000 0.369 0.000 0.845 115 D CB 2.576 43.572 40.800 0.327 0.000 1.610 115 D HN 0.673 nan 8.370 nan 0.000 0.465 116 Q N 0.493 120.636 119.800 0.572 0.000 2.633 116 Q HA 0.579 4.909 4.340 -0.017 0.000 0.289 116 Q C -2.025 174.199 176.000 0.374 0.000 0.940 116 Q CA -0.907 55.146 55.803 0.416 0.000 0.785 116 Q CB 1.976 30.823 28.738 0.182 0.000 1.467 116 Q HN 0.486 nan 8.270 nan 0.000 0.401 117 L N -1.679 119.633 121.223 0.148 0.000 2.466 117 L HA 0.703 5.033 4.340 -0.017 0.000 0.258 117 L C -1.521 175.304 176.870 -0.075 0.000 0.973 117 L CA -0.938 53.917 54.840 0.025 0.000 0.826 117 L CB 1.713 43.676 42.059 -0.160 0.000 1.372 117 L HN 0.614 nan 8.230 nan 0.000 0.409 118 L N 2.342 123.518 121.223 -0.078 0.000 2.289 118 L HA 0.644 4.973 4.340 -0.017 0.000 0.285 118 L C 1.426 178.168 176.870 -0.215 0.000 1.049 118 L CA -0.315 54.430 54.840 -0.158 0.000 0.804 118 L CB 1.881 43.881 42.059 -0.098 0.000 1.195 118 L HN 1.057 nan 8.230 nan 0.000 0.428 119 A N 3.322 125.803 122.820 -0.565 0.000 1.969 119 A HA -0.050 4.260 4.320 -0.017 0.000 0.218 119 A C 0.727 178.123 177.584 -0.313 0.000 1.169 119 A CA 1.092 52.584 52.037 -0.908 0.000 0.635 119 A CB -0.237 17.650 19.000 -1.855 0.000 0.810 119 A HN 0.754 nan 8.150 nan 0.000 0.445 120 N N -0.746 117.809 118.700 -0.242 0.000 2.446 120 N HA 0.486 5.216 4.740 -0.017 0.000 0.265 120 N C 0.771 176.041 175.510 -0.400 0.000 0.975 120 N CA 0.516 53.435 53.050 -0.218 0.000 0.928 120 N CB 1.713 40.102 38.487 -0.163 0.000 1.160 120 N HN 0.177 nan 8.380 nan 0.000 0.495 121 A N 2.136 124.595 122.820 -0.601 0.000 1.948 121 A HA -0.221 4.089 4.320 -0.017 0.000 0.220 121 A C 2.048 179.443 177.584 -0.316 0.000 1.177 121 A CA 2.264 53.893 52.037 -0.680 0.000 0.636 121 A CB -0.532 18.212 19.000 -0.428 0.000 0.815 121 A HN 0.690 nan 8.150 nan 0.000 0.449 122 S N -0.929 114.647 115.700 -0.206 0.000 2.474 122 S HA -0.148 4.312 4.470 -0.017 0.000 0.235 122 S C 1.462 175.994 174.600 -0.115 0.000 0.997 122 S CA 1.297 59.421 58.200 -0.126 0.000 0.949 122 S CB -0.313 62.835 63.200 -0.087 0.000 0.766 122 S HN 0.714 nan 8.310 nan 0.000 0.517 123 Q N 0.344 120.059 119.800 -0.142 0.000 2.247 123 Q HA 0.410 4.740 4.340 -0.017 0.000 0.204 123 Q C -0.364 175.571 176.000 -0.108 0.000 0.872 123 Q CA -0.246 55.490 55.803 -0.111 0.000 0.951 123 Q CB 0.318 28.991 28.738 -0.109 0.000 1.099 123 Q HN 0.545 nan 8.270 nan 0.000 0.501 124 L N -0.147 121.002 121.223 -0.123 0.000 2.418 124 L HA 0.306 4.636 4.340 -0.017 0.000 0.265 124 L C 1.188 178.020 176.870 -0.065 0.000 1.143 124 L CA 0.199 54.984 54.840 -0.092 0.000 0.809 124 L CB 0.492 42.496 42.059 -0.092 0.000 1.124 124 L HN 0.346 nan 8.230 nan 0.000 0.456 125 G N 1.523 110.291 108.800 -0.054 0.000 2.179 125 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.257 125 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.257 125 G C 0.543 175.419 174.900 -0.039 0.000 1.010 125 G CA 0.442 45.516 45.100 -0.043 0.000 0.736 125 G HN 0.746 nan 8.290 nan 0.000 0.513 126 K N -0.796 119.577 120.400 -0.044 0.000 2.506 126 K HA 0.455 4.765 4.320 -0.017 0.000 0.204 126 K C 1.663 178.242 176.600 -0.035 0.000 1.045 126 K CA 0.205 56.470 56.287 -0.037 0.000 1.074 126 K CB 0.760 33.236 32.500 -0.040 0.000 0.842 126 K HN 1.154 nan 8.250 nan 0.000 0.514 127 G N 1.090 109.867 108.800 -0.039 0.000 2.176 127 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.253 127 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.253 127 G C 0.668 175.546 174.900 -0.036 0.000 0.979 127 G CA 0.108 45.188 45.100 -0.034 0.000 0.641 127 G HN 0.239 nan 8.290 nan 0.000 0.530 128 L N 1.459 122.655 121.223 -0.044 0.000 2.093 128 L HA 0.296 4.625 4.340 -0.017 0.000 0.208 128 L C 2.837 179.676 176.870 -0.051 0.000 1.085 128 L CA 3.043 57.856 54.840 -0.045 0.000 0.755 128 L CB -0.915 41.112 42.059 -0.053 0.000 0.904 128 L HN 0.336 nan 8.230 nan 0.000 0.435 129 G N -2.140 106.619 108.800 -0.068 0.000 2.418 129 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.217 129 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.217 129 G C 1.487 176.338 174.900 -0.083 0.000 1.158 129 G CA 1.206 46.253 45.100 -0.089 0.000 0.771 129 G HN 0.381 nan 8.290 nan 0.000 0.545 130 T N 0.844 115.359 114.554 -0.065 0.000 2.684 130 T HA -0.095 4.245 4.350 -0.017 0.000 0.267 130 T C 2.342 177.044 174.700 0.003 0.000 1.036 130 T CA 1.546 63.630 62.100 -0.027 0.000 1.148 130 T CB -0.175 68.684 68.868 -0.014 0.000 0.863 130 T HN 0.314 nan 8.240 nan 0.000 0.436 131 K N 0.452 120.848 120.400 -0.007 0.000 2.032 131 K HA -0.083 4.227 4.320 -0.017 0.000 0.209 131 K C 2.202 178.803 176.600 0.002 0.000 1.048 131 K CA 1.083 57.371 56.287 0.002 0.000 0.927 131 K CB -0.433 32.063 32.500 -0.007 0.000 0.712 131 K HN 0.141 nan 8.250 nan 0.000 0.441 132 L N 1.047 122.262 121.223 -0.014 0.000 1.989 132 L HA -0.177 4.153 4.340 -0.017 0.000 0.211 132 L C 2.014 178.883 176.870 -0.003 0.000 1.071 132 L CA 1.621 56.450 54.840 -0.019 0.000 0.749 132 L CB -0.534 41.507 42.059 -0.030 0.000 0.890 132 L HN -0.076 nan 8.230 nan 0.000 0.431 133 V N 0.247 120.172 119.914 0.019 0.000 2.295 133 V HA -0.286 3.824 4.120 -0.017 0.000 0.246 133 V C 2.785 178.952 176.094 0.122 0.000 1.049 133 V CA 2.134 64.490 62.300 0.093 0.000 1.024 133 V CB -0.777 31.124 31.823 0.130 0.000 0.648 133 V HN 0.469 nan 8.190 nan 0.000 0.447 134 R N 0.055 120.618 120.500 0.106 0.000 2.105 134 R HA -0.146 4.184 4.340 -0.017 0.000 0.239 134 R C 2.430 178.777 176.300 0.078 0.000 1.135 134 R CA 1.517 57.688 56.100 0.119 0.000 0.967 134 R CB -0.617 29.745 30.300 0.104 0.000 0.861 134 R HN 0.553 nan 8.270 nan 0.000 0.442 135 A N 1.148 123.984 122.820 0.028 0.000 1.933 135 A HA -0.148 4.162 4.320 -0.017 0.000 0.218 135 A C 2.063 179.598 177.584 -0.081 0.000 1.175 135 A CA 0.964 52.992 52.037 -0.015 0.000 0.628 135 A CB -0.375 18.605 19.000 -0.032 0.000 0.814 135 A HN 0.189 nan 8.150 nan 0.000 0.444 136 L N -0.189 120.973 121.223 -0.103 0.000 2.056 136 L HA -0.069 4.261 4.340 -0.017 0.000 0.207 136 L C 2.428 179.177 176.870 -0.203 0.000 1.078 136 L CA 1.649 56.372 54.840 -0.195 0.000 0.749 136 L CB -0.582 41.385 42.059 -0.154 0.000 0.901 136 L HN 0.160 nan 8.230 nan 0.000 0.433 137 V N -0.276 119.563 119.914 -0.125 0.000 2.295 137 V HA -0.313 3.797 4.120 -0.017 0.000 0.246 137 V C 2.576 178.451 176.094 -0.364 0.000 1.049 137 V CA 1.988 64.131 62.300 -0.262 0.000 1.024 137 V CB -0.558 31.219 31.823 -0.078 0.000 0.648 137 V HN 0.583 nan 8.190 nan 0.000 0.447 138 E N -0.163 119.961 120.200 -0.127 0.000 2.058 138 E HA -0.280 4.060 4.350 -0.017 0.000 0.194 138 E C 2.187 178.714 176.600 -0.122 0.000 0.997 138 E CA 1.706 58.070 56.400 -0.060 0.000 0.801 138 E CB -0.187 29.604 29.700 0.151 0.000 0.746 138 E HN 0.433 nan 8.360 nan 0.000 0.450 139 L N 0.947 122.083 121.223 -0.145 0.000 1.989 139 L HA -0.210 4.120 4.340 -0.017 0.000 0.211 139 L C 2.185 178.947 176.870 -0.181 0.000 1.071 139 L CA 1.742 56.491 54.840 -0.151 0.000 0.749 139 L CB -0.549 41.379 42.059 -0.218 0.000 0.890 139 L HN 0.245 nan 8.230 nan 0.000 0.431 140 L N -1.658 119.390 121.223 -0.292 0.000 2.046 140 L HA -0.222 4.108 4.340 -0.017 0.000 0.208 140 L C 2.360 179.039 176.870 -0.318 0.000 1.077 140 L CA 1.182 55.817 54.840 -0.342 0.000 0.747 140 L CB -0.639 41.127 42.059 -0.489 0.000 0.896 140 L HN 0.210 nan 8.230 nan 0.000 0.432 141 F N 0.040 119.793 119.950 -0.329 0.000 2.604 141 F HA -0.093 4.425 4.527 -0.016 0.000 0.298 141 F C 2.097 177.780 175.800 -0.194 0.000 1.131 141 F CA 0.541 58.331 58.000 -0.349 0.000 1.457 141 F CB -0.747 37.825 39.000 -0.712 0.000 1.095 141 F HN 0.143 nan 8.300 nan 0.000 0.574 142 N N -0.099 118.605 118.700 0.008 0.000 2.521 142 N HA -0.097 4.632 4.740 -0.017 0.000 0.188 142 N C 0.050 175.569 175.510 0.015 0.000 1.146 142 N CA 0.473 53.537 53.050 0.023 0.000 0.893 142 N CB -0.349 38.146 38.487 0.014 0.000 0.975 142 N HN 0.152 nan 8.380 nan 0.000 0.451 143 D N 1.011 121.411 120.400 0.001 0.000 2.380 143 D HA 0.129 4.759 4.640 -0.017 0.000 0.230 143 D C -1.608 174.708 176.300 0.028 0.000 1.154 143 D CA -2.196 51.808 54.000 0.006 0.000 0.859 143 D CB 1.462 42.253 40.800 -0.014 0.000 1.045 143 D HN 0.042 nan 8.370 nan 0.000 0.495 144 P HA -0.102 nan 4.420 nan 0.000 0.228 144 P C 0.614 177.934 177.300 0.033 0.000 1.151 144 P CA 0.764 63.885 63.100 0.034 0.000 0.770 144 P CB 0.434 32.148 31.700 0.023 0.000 0.786 145 E N -0.471 119.744 120.200 0.025 0.000 2.358 145 E HA 0.020 4.360 4.350 -0.017 0.000 0.195 145 E C 0.385 177.000 176.600 0.026 0.000 1.010 145 E CA 0.116 56.529 56.400 0.021 0.000 0.856 145 E CB 0.075 29.783 29.700 0.014 0.000 0.795 145 E HN 0.106 nan 8.360 nan 0.000 0.504 146 V N 1.879 121.815 119.914 0.036 0.000 2.530 146 V HA -0.025 4.085 4.120 -0.017 0.000 0.282 146 V C 1.339 177.510 176.094 0.128 0.000 1.048 146 V CA 0.674 62.995 62.300 0.035 0.000 0.997 146 V CB 1.357 33.156 31.823 -0.040 0.000 0.987 146 V HN 0.301 nan 8.190 nan 0.000 0.477 147 T N 1.173 115.788 114.554 0.103 0.000 3.000 147 T HA 0.274 4.613 4.350 -0.017 0.000 0.248 147 T C 0.397 175.213 174.700 0.193 0.000 1.034 147 T CA -0.053 62.119 62.100 0.120 0.000 1.060 147 T CB 0.371 69.272 68.868 0.055 0.000 0.983 147 T HN 0.509 nan 8.240 nan 0.000 0.482 148 K N 0.456 120.949 120.400 0.155 0.000 2.572 148 K HA 0.485 4.794 4.320 -0.017 0.000 0.263 148 K C -2.053 174.501 176.600 -0.078 0.000 0.932 148 K CA -0.910 55.442 56.287 0.108 0.000 0.838 148 K CB 1.698 34.224 32.500 0.042 0.000 1.366 148 K HN -0.011 nan 8.250 nan 0.000 0.425 149 I N 3.935 124.415 120.570 -0.151 0.000 2.412 149 I HA 0.297 4.456 4.170 -0.017 0.000 0.296 149 I C -0.009 176.069 176.117 -0.065 0.000 0.987 149 I CA -0.428 60.740 61.300 -0.220 0.000 1.180 149 I CB 1.253 39.073 38.000 -0.300 0.000 1.340 149 I HN 0.724 nan 8.210 nan 0.000 0.455 150 Q N 3.421 123.117 119.800 -0.173 0.000 2.399 150 Q HA 0.813 5.143 4.340 -0.017 0.000 0.276 150 Q C -1.018 174.732 176.000 -0.417 0.000 1.098 150 Q CA -0.739 54.875 55.803 -0.316 0.000 0.827 150 Q CB 2.919 31.375 28.738 -0.471 0.000 1.386 150 Q HN 0.579 nan 8.270 nan 0.000 0.443 151 T N 0.016 114.210 114.554 -0.600 0.000 2.843 151 T HA 0.364 4.703 4.350 -0.017 0.000 0.302 151 T C -1.967 172.510 174.700 -0.371 0.000 1.232 151 T CA -0.373 61.352 62.100 -0.625 0.000 1.009 151 T CB 1.575 69.638 68.868 -1.341 0.000 1.254 151 T HN 0.865 nan 8.240 nan 0.000 0.504 152 D N 1.638 121.972 120.400 -0.109 0.000 2.945 152 D HA 0.270 4.900 4.640 -0.017 0.000 0.340 152 D C -2.584 173.805 176.300 0.148 0.000 1.240 152 D CA -1.053 53.050 54.000 0.171 0.000 0.749 152 D CB 0.340 41.482 40.800 0.570 0.000 1.217 152 D HN 0.334 nan 8.370 nan 0.000 0.514 153 P HA 0.034 nan 4.420 nan 0.000 0.269 153 P C 0.472 177.834 177.300 0.103 0.000 1.215 153 P CA -0.106 63.056 63.100 0.104 0.000 0.780 153 P CB 0.994 32.761 31.700 0.112 0.000 0.898 154 S N 2.519 118.281 115.700 0.103 0.000 2.558 154 S HA 0.052 4.512 4.470 -0.017 0.000 0.288 154 S C -1.335 173.315 174.600 0.083 0.000 1.318 154 S CA -0.796 57.479 58.200 0.126 0.000 1.056 154 S CB -0.396 62.934 63.200 0.217 0.000 0.853 154 S HN 0.255 nan 8.310 nan 0.000 0.505 155 P HA -0.032 nan 4.420 nan 0.000 0.219 155 P C 1.192 178.540 177.300 0.081 0.000 1.146 155 P CA 0.973 64.120 63.100 0.078 0.000 0.808 155 P CB 0.025 31.773 31.700 0.081 0.000 0.779 156 S N -1.289 114.495 115.700 0.140 0.000 2.453 156 S HA -0.061 4.399 4.470 -0.017 0.000 0.231 156 S C 1.227 175.888 174.600 0.101 0.000 1.005 156 S CA 0.520 58.852 58.200 0.220 0.000 0.949 156 S CB -0.844 62.599 63.200 0.405 0.000 0.774 156 S HN 0.153 nan 8.310 nan 0.000 0.510 157 N N 1.916 120.500 118.700 -0.194 0.000 3.298 157 N HA 0.226 4.955 4.740 -0.017 0.000 0.292 157 N C 0.665 175.954 175.510 -0.368 0.000 1.271 157 N CA -0.104 52.509 53.050 -0.729 0.000 1.184 157 N CB -0.446 37.481 38.487 -0.932 0.000 1.452 157 N HN 0.310 nan 8.380 nan 0.000 0.534 158 L N 0.200 121.305 121.223 -0.197 0.000 2.131 158 L HA -0.111 4.219 4.340 -0.017 0.000 0.210 158 L C 2.459 179.258 176.870 -0.119 0.000 1.092 158 L CA 0.900 55.683 54.840 -0.096 0.000 0.759 158 L CB -0.187 41.857 42.059 -0.024 0.000 0.903 158 L HN 0.412 nan 8.230 nan 0.000 0.435 159 R N 0.543 120.939 120.500 -0.173 0.000 2.073 159 R HA -0.168 4.162 4.340 -0.017 0.000 0.234 159 R C 2.385 178.563 176.300 -0.205 0.000 1.134 159 R CA 1.468 57.474 56.100 -0.157 0.000 0.952 159 R CB -0.234 29.980 30.300 -0.144 0.000 0.850 159 R HN 0.316 nan 8.270 nan 0.000 0.433 160 A N 1.099 123.742 122.820 -0.295 0.000 1.902 160 A HA -0.139 4.171 4.320 -0.017 0.000 0.217 160 A C 2.164 179.637 177.584 -0.186 0.000 1.181 160 A CA 1.488 53.335 52.037 -0.315 0.000 0.623 160 A CB -0.529 18.301 19.000 -0.283 0.000 0.818 160 A HN 0.375 nan 8.150 nan 0.000 0.443 161 I N -1.019 119.517 120.570 -0.057 0.000 2.163 161 I HA -0.282 3.877 4.170 -0.017 0.000 0.243 161 I C 2.686 178.829 176.117 0.043 0.000 1.085 161 I CA 1.886 63.221 61.300 0.058 0.000 1.347 161 I CB -0.260 37.757 38.000 0.027 0.000 1.044 161 I HN 0.301 nan 8.210 nan 0.000 0.408 162 R N 0.708 121.197 120.500 -0.018 0.000 2.081 162 R HA -0.199 4.131 4.340 -0.017 0.000 0.235 162 R C 2.471 178.758 176.300 -0.020 0.000 1.131 162 R CA 1.949 58.043 56.100 -0.009 0.000 0.960 162 R CB -1.188 29.098 30.300 -0.024 0.000 0.856 162 R HN 0.547 nan 8.270 nan 0.000 0.436 163 C N -0.218 119.020 119.300 -0.104 0.000 2.413 163 C HA -0.144 4.305 4.460 -0.017 0.000 0.276 163 C C 2.278 177.220 174.990 -0.081 0.000 1.236 163 C CA 0.878 59.805 59.018 -0.151 0.000 1.735 163 C CB -1.263 26.293 27.740 -0.306 0.000 2.031 163 C HN 0.618 nan 8.230 nan 0.000 0.474 164 Y N 1.423 121.701 120.300 -0.037 0.000 2.181 164 Y HA -0.096 4.443 4.550 -0.018 0.000 0.288 164 Y C 2.529 178.529 175.900 0.165 0.000 1.146 164 Y CA 2.122 60.209 58.100 -0.021 0.000 1.164 164 Y CB -0.857 37.452 38.460 -0.251 0.000 0.982 164 Y HN 0.496 nan 8.280 nan 0.000 0.515 165 E N 0.110 120.461 120.200 0.251 0.000 2.058 165 E HA -0.222 4.118 4.350 -0.017 0.000 0.194 165 E C 2.075 178.764 176.600 0.149 0.000 0.997 165 E CA 1.322 57.834 56.400 0.187 0.000 0.801 165 E CB -0.177 29.590 29.700 0.111 0.000 0.746 165 E HN 0.456 nan 8.360 nan 0.000 0.450 166 K N 0.213 120.678 120.400 0.107 0.000 2.147 166 K HA -0.087 4.223 4.320 -0.017 0.000 0.205 166 K C 1.846 178.508 176.600 0.103 0.000 1.049 166 K CA 1.025 57.358 56.287 0.075 0.000 0.936 166 K CB -0.013 32.509 32.500 0.036 0.000 0.722 166 K HN 0.031 nan 8.250 nan 0.000 0.446 167 A N 0.221 123.147 122.820 0.175 0.000 2.278 167 A HA 0.226 4.535 4.320 -0.017 0.000 0.212 167 A C 1.235 178.949 177.584 0.216 0.000 1.213 167 A CA 0.793 52.963 52.037 0.222 0.000 0.840 167 A CB -0.107 19.080 19.000 0.311 0.000 0.866 167 A HN 0.416 nan 8.150 nan 0.000 0.489 168 G N -2.073 106.830 108.800 0.171 0.000 2.163 168 G HA2 -0.202 3.748 3.960 -0.017 0.000 0.213 168 G HA3 -0.202 3.748 3.960 -0.017 0.000 0.213 168 G C -0.042 174.833 174.900 -0.042 0.000 0.991 168 G CA -0.172 44.954 45.100 0.043 0.000 0.653 168 G HN 0.283 nan 8.290 nan 0.000 0.518 169 F N 1.336 121.323 119.950 0.061 0.000 2.382 169 F HA 0.590 5.108 4.527 -0.015 0.000 0.331 169 F C 0.969 176.769 175.800 -0.000 0.000 1.121 169 F CA -0.072 57.931 58.000 0.005 0.000 1.183 169 F CB 0.873 39.851 39.000 -0.036 0.000 1.207 169 F HN 0.028 nan 8.300 nan 0.000 0.555 170 E N 1.760 122.044 120.200 0.140 0.000 2.210 170 E HA 0.328 4.668 4.350 -0.017 0.000 0.266 170 E C -0.826 175.813 176.600 0.064 0.000 0.883 170 E CA -1.040 55.410 56.400 0.083 0.000 0.761 170 E CB 1.595 31.320 29.700 0.042 0.000 1.156 170 E HN 0.423 nan 8.360 nan 0.000 0.412 171 R N 2.243 122.781 120.500 0.064 0.000 2.484 171 R HA -0.004 4.325 4.340 -0.017 0.000 0.293 171 R C 0.813 177.155 176.300 0.069 0.000 1.023 171 R CA 0.182 56.316 56.100 0.056 0.000 1.037 171 R CB 0.557 30.894 30.300 0.061 0.000 0.951 171 R HN 0.516 nan 8.270 nan 0.000 0.418 172 Q N 0.971 120.829 119.800 0.097 0.000 2.387 172 Q HA 0.241 4.571 4.340 -0.017 0.000 0.208 172 Q C 0.908 176.994 176.000 0.143 0.000 0.935 172 Q CA 0.886 56.774 55.803 0.141 0.000 0.891 172 Q CB 0.906 29.793 28.738 0.249 0.000 1.007 172 Q HN 0.870 nan 8.270 nan 0.000 0.548 173 G N -0.432 108.471 108.800 0.170 0.000 2.317 173 G HA2 0.216 4.165 3.960 -0.017 0.000 0.293 173 G HA3 0.216 4.165 3.960 -0.017 0.000 0.293 173 G C -1.403 173.589 174.900 0.153 0.000 1.287 173 G CA -0.724 44.456 45.100 0.133 0.000 0.850 173 G HN -0.098 nan 8.290 nan 0.000 0.515 174 T N 0.588 115.207 114.554 0.108 0.000 2.806 174 T HA 0.593 4.933 4.350 -0.017 0.000 0.290 174 T C 0.366 175.116 174.700 0.084 0.000 0.966 174 T CA 0.112 62.272 62.100 0.100 0.000 1.060 174 T CB 1.043 69.951 68.868 0.066 0.000 0.927 174 T HN 1.555 nan 8.240 nan 0.000 0.485 175 V N 0.941 120.915 119.914 0.099 0.000 2.914 175 V HA 0.728 4.838 4.120 -0.017 0.000 0.314 175 V C -0.062 176.028 176.094 -0.007 0.000 1.084 175 V CA -0.941 61.386 62.300 0.045 0.000 0.963 175 V CB 1.901 33.767 31.823 0.071 0.000 1.025 175 V HN 0.741 nan 8.190 nan 0.000 0.432 176 T N 3.646 118.153 114.554 -0.078 0.000 2.749 176 T HA 0.584 4.924 4.350 -0.017 0.000 0.295 176 T C 0.331 174.863 174.700 -0.280 0.000 0.936 176 T CA 0.364 62.377 62.100 -0.145 0.000 1.060 176 T CB 0.536 69.320 68.868 -0.140 0.000 0.904 176 T HN 1.254 nan 8.240 nan 0.000 0.500 177 T N 0.913 115.254 114.554 -0.355 0.000 2.926 177 T HA 0.502 4.841 4.350 -0.017 0.000 0.289 177 T C -2.142 172.109 174.700 -0.748 0.000 1.054 177 T CA -2.289 59.388 62.100 -0.705 0.000 1.015 177 T CB 1.538 69.992 68.868 -0.690 0.000 1.167 177 T HN 0.056 nan 8.240 nan 0.000 0.526 178 P HA 0.029 nan 4.420 nan 0.000 0.221 178 P C 0.318 177.354 177.300 -0.439 0.000 1.145 178 P CA 0.892 63.500 63.100 -0.820 0.000 0.795 178 P CB 0.014 31.052 31.700 -1.102 0.000 0.775 179 D N -1.018 119.156 120.400 -0.377 0.000 2.427 179 D HA 0.312 4.942 4.640 -0.017 0.000 0.224 179 D C 1.206 177.468 176.300 -0.063 0.000 1.157 179 D CA 0.462 54.418 54.000 -0.072 0.000 0.828 179 D CB -0.041 40.842 40.800 0.138 0.000 0.974 179 D HN 0.060 nan 8.370 nan 0.000 0.498 180 G N 1.202 109.919 108.800 -0.138 0.000 2.660 180 G HA2 -0.186 3.764 3.960 -0.017 0.000 0.247 180 G HA3 -0.186 3.764 3.960 -0.017 0.000 0.247 180 G C -2.714 172.146 174.900 -0.066 0.000 1.328 180 G CA -1.258 43.792 45.100 -0.084 0.000 0.884 180 G HN -0.021 nan 8.290 nan 0.000 0.531 181 P HA 0.468 nan 4.420 nan 0.000 0.266 181 P C 0.002 177.334 177.300 0.054 0.000 1.195 181 P CA 1.068 64.172 63.100 0.006 0.000 0.768 181 P CB 1.073 32.784 31.700 0.019 0.000 0.838 182 A N 2.656 125.532 122.820 0.093 0.000 2.515 182 A HA 0.552 4.862 4.320 -0.017 0.000 0.296 182 A C -1.014 176.674 177.584 0.173 0.000 1.094 182 A CA -0.666 51.462 52.037 0.153 0.000 0.718 182 A CB 1.241 20.382 19.000 0.235 0.000 1.307 182 A HN 0.272 nan 8.150 nan 0.000 0.408 183 V N 2.270 122.278 119.914 0.156 0.000 2.372 183 V HA 0.129 4.239 4.120 -0.017 0.000 0.261 183 V C -0.519 175.684 176.094 0.182 0.000 1.055 183 V CA -0.079 62.309 62.300 0.146 0.000 0.930 183 V CB -0.029 31.848 31.823 0.091 0.000 1.031 183 V HN 0.714 nan 8.190 nan 0.000 0.479 184 Y N 6.885 127.241 120.300 0.094 0.000 2.436 184 Y HA 0.486 5.025 4.550 -0.018 0.000 0.336 184 Y C 0.159 176.081 175.900 0.036 0.000 1.049 184 Y CA -0.208 57.944 58.100 0.085 0.000 1.294 184 Y CB 0.599 39.134 38.460 0.125 0.000 1.179 184 Y HN 0.560 nan 8.280 nan 0.000 0.520 185 M N 7.282 126.584 119.600 -0.496 0.000 2.464 185 M HA 0.617 5.086 4.480 -0.017 0.000 0.308 185 M C -1.224 174.857 176.300 -0.364 0.000 1.127 185 M CA -1.176 53.934 55.300 -0.317 0.000 0.913 185 M CB 2.181 34.642 32.600 -0.231 0.000 1.689 185 M HN 0.445 nan 8.290 nan 0.000 0.445 186 V N 0.249 120.108 119.914 -0.092 0.000 3.078 186 V HA 0.726 4.836 4.120 -0.017 0.000 0.311 186 V C -1.567 174.472 176.094 -0.091 0.000 1.138 186 V CA -0.572 61.689 62.300 -0.064 0.000 1.007 186 V CB 2.179 33.913 31.823 -0.149 0.000 1.045 186 V HN 1.006 nan 8.190 nan 0.000 0.432 187 Q N 1.853 121.488 119.800 -0.273 0.000 2.275 187 Q HA 0.568 4.898 4.340 -0.017 0.000 0.266 187 Q C -0.435 175.546 176.000 -0.031 0.000 1.002 187 Q CA -0.319 55.292 55.803 -0.320 0.000 0.761 187 Q CB 2.014 30.268 28.738 -0.805 0.000 1.255 187 Q HN 1.186 nan 8.270 nan 0.000 0.446 188 T N -0.015 114.539 114.554 0.001 0.000 2.849 188 T HA 0.264 4.604 4.350 -0.017 0.000 0.284 188 T C 0.950 175.593 174.700 -0.096 0.000 1.004 188 T CA -0.591 61.528 62.100 0.032 0.000 1.021 188 T CB 1.540 70.397 68.868 -0.017 0.000 1.013 188 T HN 0.794 nan 8.240 nan 0.000 0.527 189 R N 0.267 120.616 120.500 -0.252 0.000 2.081 189 R HA -0.157 4.173 4.340 -0.017 0.000 0.235 189 R C 2.476 178.551 176.300 -0.376 0.000 1.131 189 R CA 1.748 57.398 56.100 -0.750 0.000 0.960 189 R CB -0.380 29.635 30.300 -0.475 0.000 0.856 189 R HN 0.898 nan 8.270 nan 0.000 0.436 190 Q N -0.224 119.463 119.800 -0.188 0.000 2.096 190 Q HA -0.179 4.151 4.340 -0.017 0.000 0.204 190 Q C 1.913 177.847 176.000 -0.110 0.000 0.982 190 Q CA 1.824 57.555 55.803 -0.121 0.000 0.850 190 Q CB -0.145 28.548 28.738 -0.076 0.000 0.901 190 Q HN 0.488 nan 8.270 nan 0.000 0.422 191 A N 0.224 122.987 122.820 -0.095 0.000 1.902 191 A HA -0.202 4.108 4.320 -0.017 0.000 0.217 191 A C 1.841 179.381 177.584 -0.074 0.000 1.181 191 A CA 1.350 53.344 52.037 -0.072 0.000 0.623 191 A CB -0.999 17.970 19.000 -0.051 0.000 0.818 191 A HN 0.620 nan 8.150 nan 0.000 0.443 192 F N 0.961 120.751 119.950 -0.266 0.000 2.102 192 F HA -0.166 4.350 4.527 -0.017 0.000 0.298 192 F C 2.181 177.850 175.800 -0.218 0.000 1.105 192 F CA 2.226 60.069 58.000 -0.261 0.000 1.239 192 F CB -0.317 38.379 39.000 -0.507 0.000 0.991 192 F HN 0.376 nan 8.300 nan 0.000 0.474 193 E N -0.029 120.062 120.200 -0.182 0.000 2.038 193 E HA -0.242 4.098 4.350 -0.017 0.000 0.195 193 E C 2.318 178.793 176.600 -0.208 0.000 1.000 193 E CA 1.529 57.810 56.400 -0.199 0.000 0.803 193 E CB -0.248 29.382 29.700 -0.117 0.000 0.750 193 E HN 0.416 nan 8.360 nan 0.000 0.448 194 R N 0.084 120.489 120.500 -0.158 0.000 2.120 194 R HA -0.096 4.234 4.340 -0.017 0.000 0.234 194 R C 2.367 178.579 176.300 -0.147 0.000 1.123 194 R CA 1.707 57.730 56.100 -0.127 0.000 0.975 194 R CB -0.342 29.903 30.300 -0.093 0.000 0.866 194 R HN 0.287 nan 8.270 nan 0.000 0.446 195 T N -1.897 112.541 114.554 -0.193 0.000 3.107 195 T HA 0.160 4.499 4.350 -0.017 0.000 0.249 195 T C 1.519 176.071 174.700 -0.247 0.000 1.096 195 T CA -0.183 61.804 62.100 -0.188 0.000 1.012 195 T CB 0.200 68.977 68.868 -0.153 0.000 0.977 195 T HN -0.063 nan 8.240 nan 0.000 0.527 196 R N 2.171 122.479 120.500 -0.320 0.000 2.148 196 R HA 0.169 4.499 4.340 -0.017 0.000 0.223 196 R C 1.247 177.438 176.300 -0.181 0.000 1.088 196 R CA 0.717 56.630 56.100 -0.312 0.000 0.985 196 R CB -0.519 29.572 30.300 -0.348 0.000 0.880 196 R HN 0.678 nan 8.270 nan 0.000 0.451 197 S N -1.005 114.609 115.700 -0.143 0.000 2.588 197 S HA 0.301 4.760 4.470 -0.017 0.000 0.275 197 S C -0.278 174.273 174.600 -0.082 0.000 1.130 197 S CA -0.938 57.203 58.200 -0.098 0.000 0.855 197 S CB 2.226 65.377 63.200 -0.081 0.000 1.116 197 S HN -0.102 nan 8.310 nan 0.000 0.472 198 D N 1.193 121.555 120.400 -0.063 0.000 2.363 198 D HA 0.265 4.895 4.640 -0.017 0.000 0.226 198 D C 1.177 177.450 176.300 -0.045 0.000 1.020 198 D CA 0.569 54.538 54.000 -0.051 0.000 0.892 198 D CB -0.060 40.715 40.800 -0.042 0.000 0.900 198 D HN 0.722 nan 8.370 nan 0.000 0.531 199 A N 0.000 122.791 122.820 -0.048 0.000 2.254 199 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 199 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 199 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486