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 3dd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLEGLEMIA VLIVIVLFVK LLEQFGLIXX XXEDSVEDEL EMATVRHRPE DATA SEQUENCE ALELLEAQSK FTKKELQILY RGFKNECPSG VVNEETFKEI YSQFFPQGDS DATA SEQUENCE TTYAHFLFNA FDTDHNGAVS FEDFIKGLSI LLRGTVQEKL NWAFNLYDIN DATA SEQUENCE KDGYITKEEM LDIMKAIYDM MGXXXXXXXX XXXPRQHVET FFQKMDKNKD DATA SEQUENCE GVVTIDEFIE SCQKDENIMR SMQLFENVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 N N 1.973 120.681 118.700 0.013 0.000 2.106 2 N HA 0.005 4.724 4.740 -0.035 0.000 0.188 2 N C 2.086 177.604 175.510 0.013 0.000 1.029 2 N CA 2.146 55.203 53.050 0.012 0.000 0.848 2 N CB -0.562 37.927 38.487 0.003 0.000 1.007 2 N HN 0.704 nan 8.380 nan 0.000 0.423 3 L N 0.553 121.777 121.223 0.002 0.000 2.085 3 L HA -0.228 4.091 4.340 -0.035 0.000 0.218 3 L C 2.311 179.194 176.870 0.022 0.000 1.080 3 L CA 1.937 56.772 54.840 -0.009 0.000 0.776 3 L CB -0.812 41.230 42.059 -0.027 0.000 0.891 3 L HN 0.160 nan 8.230 nan 0.000 0.437 4 E N 1.152 121.384 120.200 0.054 0.000 2.035 4 E HA -0.250 4.080 4.350 -0.035 0.000 0.204 4 E C 2.163 178.817 176.600 0.091 0.000 1.025 4 E CA 1.891 58.351 56.400 0.099 0.000 0.835 4 E CB -0.524 29.231 29.700 0.092 0.000 0.764 4 E HN 0.635 nan 8.360 nan 0.000 0.457 5 G N 0.573 109.412 108.800 0.066 0.000 2.535 5 G HA2 -0.189 3.750 3.960 -0.035 0.000 0.218 5 G HA3 -0.189 3.750 3.960 -0.035 0.000 0.218 5 G C 1.383 176.313 174.900 0.050 0.000 1.122 5 G CA 0.689 45.826 45.100 0.063 0.000 0.769 5 G HN 0.293 nan 8.290 nan 0.000 0.549 6 L N -0.571 120.670 121.223 0.029 0.000 2.316 6 L HA 0.337 4.656 4.340 -0.035 0.000 0.207 6 L C 2.513 179.368 176.870 -0.026 0.000 1.070 6 L CA 0.948 55.786 54.840 -0.003 0.000 0.820 6 L CB -0.027 42.017 42.059 -0.026 0.000 0.992 6 L HN 0.207 nan 8.230 nan 0.000 0.466 7 E N -0.719 119.474 120.200 -0.012 0.000 2.153 7 E HA -0.217 4.113 4.350 -0.035 0.000 0.194 7 E C 2.047 178.693 176.600 0.076 0.000 0.988 7 E CA 1.178 57.557 56.400 -0.036 0.000 0.811 7 E CB -0.130 29.629 29.700 0.098 0.000 0.746 7 E HN 0.369 nan 8.360 nan 0.000 0.466 8 M N 0.473 120.146 119.600 0.121 0.000 2.065 8 M HA -0.176 4.283 4.480 -0.035 0.000 0.259 8 M C 2.481 178.840 176.300 0.098 0.000 1.071 8 M CA 1.389 56.784 55.300 0.158 0.000 1.109 8 M CB -0.750 31.933 32.600 0.139 0.000 1.313 8 M HN 0.214 nan 8.290 nan 0.000 0.408 9 I N 0.102 120.691 120.570 0.032 0.000 2.194 9 I HA -0.319 3.830 4.170 -0.035 0.000 0.246 9 I C 2.328 178.434 176.117 -0.018 0.000 1.093 9 I CA 1.523 62.804 61.300 -0.032 0.000 1.355 9 I CB -0.191 37.786 38.000 -0.037 0.000 1.046 9 I HN 0.249 nan 8.210 nan 0.000 0.413 10 A N -0.458 122.354 122.820 -0.014 0.000 1.933 10 A HA -0.175 4.124 4.320 -0.035 0.000 0.218 10 A C 2.391 180.080 177.584 0.176 0.000 1.175 10 A CA 1.649 53.685 52.037 -0.001 0.000 0.628 10 A CB -0.937 17.922 19.000 -0.236 0.000 0.814 10 A HN 0.335 nan 8.150 nan 0.000 0.444 11 V N -0.125 119.923 119.914 0.223 0.000 2.358 11 V HA -0.187 3.912 4.120 -0.035 0.000 0.246 11 V C 2.385 178.497 176.094 0.030 0.000 1.047 11 V CA 1.832 64.175 62.300 0.072 0.000 1.035 11 V CB -0.303 31.520 31.823 0.001 0.000 0.658 11 V HN 0.636 nan 8.190 nan 0.000 0.452 12 L N -0.727 120.574 121.223 0.130 0.000 2.083 12 L HA -0.179 4.140 4.340 -0.035 0.000 0.209 12 L C 2.420 179.355 176.870 0.108 0.000 1.083 12 L CA 1.609 56.533 54.840 0.141 0.000 0.752 12 L CB -0.269 41.776 42.059 -0.024 0.000 0.899 12 L HN 0.283 nan 8.230 nan 0.000 0.433 13 I N -0.585 120.021 120.570 0.061 0.000 2.076 13 I HA -0.295 3.854 4.170 -0.035 0.000 0.237 13 I C 2.635 178.823 176.117 0.118 0.000 1.059 13 I CA 1.339 62.685 61.300 0.077 0.000 1.317 13 I CB -1.148 36.894 38.000 0.071 0.000 1.037 13 I HN 0.087 nan 8.210 nan 0.000 0.398 14 V N 1.124 121.100 119.914 0.103 0.000 2.357 14 V HA -0.319 3.780 4.120 -0.035 0.000 0.257 14 V C 2.414 178.633 176.094 0.209 0.000 1.082 14 V CA 1.919 64.284 62.300 0.108 0.000 1.078 14 V CB -0.594 31.129 31.823 -0.167 0.000 0.663 14 V HN 0.251 nan 8.190 nan 0.000 0.455 15 I N -0.913 119.769 120.570 0.186 0.000 2.162 15 I HA -0.127 4.022 4.170 -0.035 0.000 0.238 15 I C 2.279 178.536 176.117 0.232 0.000 1.076 15 I CA 1.258 62.738 61.300 0.300 0.000 1.353 15 I CB -0.611 37.604 38.000 0.359 0.000 1.063 15 I HN 0.072 nan 8.210 nan 0.000 0.408 16 V N 0.655 120.656 119.914 0.145 0.000 2.278 16 V HA -0.327 3.772 4.120 -0.035 0.000 0.251 16 V C 2.473 178.618 176.094 0.084 0.000 1.062 16 V CA 1.967 64.315 62.300 0.080 0.000 1.038 16 V CB -0.814 31.081 31.823 0.120 0.000 0.646 16 V HN 0.368 nan 8.190 nan 0.000 0.447 17 L N -1.781 119.512 121.223 0.117 0.000 2.046 17 L HA -0.157 4.162 4.340 -0.035 0.000 0.208 17 L C 2.411 179.282 176.870 0.002 0.000 1.077 17 L CA 1.565 56.440 54.840 0.059 0.000 0.747 17 L CB -0.554 41.565 42.059 0.101 0.000 0.896 17 L HN 0.239 nan 8.230 nan 0.000 0.432 18 F N -0.560 119.346 119.950 -0.074 0.000 2.216 18 F HA -0.205 4.302 4.527 -0.033 0.000 0.300 18 F C 2.249 177.956 175.800 -0.154 0.000 1.085 18 F CA 1.159 59.071 58.000 -0.147 0.000 1.326 18 F CB -0.398 38.532 39.000 -0.117 0.000 1.027 18 F HN -0.209 nan 8.300 nan 0.000 0.497 19 V N -0.297 119.651 119.914 0.056 0.000 2.273 19 V HA -0.255 3.845 4.120 -0.035 0.000 0.242 19 V C 2.453 178.479 176.094 -0.113 0.000 1.035 19 V CA 1.781 64.075 62.300 -0.011 0.000 1.013 19 V CB -0.588 31.242 31.823 0.012 0.000 0.652 19 V HN 0.182 nan 8.190 nan 0.000 0.452 20 K N -0.050 120.282 120.400 -0.113 0.000 2.032 20 K HA -0.269 4.031 4.320 -0.035 0.000 0.218 20 K C 2.185 178.606 176.600 -0.298 0.000 1.054 20 K CA 2.172 58.366 56.287 -0.156 0.000 0.941 20 K CB -0.386 32.041 32.500 -0.122 0.000 0.720 20 K HN 0.345 nan 8.250 nan 0.000 0.449 21 L N 0.728 121.672 121.223 -0.464 0.000 1.994 21 L HA -0.231 4.088 4.340 -0.035 0.000 0.208 21 L C 2.637 178.860 176.870 -1.078 0.000 1.071 21 L CA 0.821 55.118 54.840 -0.905 0.000 0.745 21 L CB -0.438 40.969 42.059 -1.087 0.000 0.892 21 L HN 0.355 nan 8.230 nan 0.000 0.431 22 L N 0.061 120.893 121.223 -0.651 0.000 2.021 22 L HA -0.297 4.023 4.340 -0.035 0.000 0.215 22 L C 2.577 179.354 176.870 -0.155 0.000 1.074 22 L CA 2.022 56.683 54.840 -0.299 0.000 0.760 22 L CB -0.802 41.209 42.059 -0.080 0.000 0.889 22 L HN 0.431 nan 8.230 nan 0.000 0.433 23 E N -0.887 119.220 120.200 -0.154 0.000 2.077 23 E HA -0.296 4.033 4.350 -0.035 0.000 0.193 23 E C 2.090 178.654 176.600 -0.060 0.000 0.989 23 E CA 1.171 57.535 56.400 -0.059 0.000 0.800 23 E CB -0.034 29.626 29.700 -0.067 0.000 0.746 23 E HN 0.490 nan 8.360 nan 0.000 0.452 24 Q N -0.032 119.647 119.800 -0.201 0.000 2.135 24 Q HA -0.122 4.198 4.340 -0.035 0.000 0.204 24 Q C 1.643 177.675 176.000 0.052 0.000 0.981 24 Q CA 1.408 57.122 55.803 -0.148 0.000 0.856 24 Q CB -0.093 28.446 28.738 -0.331 0.000 0.902 24 Q HN 0.340 nan 8.270 nan 0.000 0.425 25 F N -1.715 118.212 119.950 -0.039 0.000 2.661 25 F HA 0.084 4.591 4.527 -0.035 0.000 0.298 25 F C 1.534 177.371 175.800 0.062 0.000 1.137 25 F CA 0.042 58.045 58.000 0.005 0.000 1.454 25 F CB 0.261 39.260 39.000 -0.002 0.000 1.103 25 F HN 0.296 nan 8.300 nan 0.000 0.577 26 G N 1.025 109.981 108.800 0.260 0.000 2.143 26 G HA2 -0.300 3.640 3.960 -0.035 0.000 0.248 26 G HA3 -0.300 3.640 3.960 -0.035 0.000 0.248 26 G C 0.638 175.757 174.900 0.365 0.000 0.991 26 G CA 0.125 45.374 45.100 0.249 0.000 0.689 26 G HN 0.404 nan 8.290 nan 0.000 0.522 27 L N -0.404 121.044 121.223 0.375 0.000 2.592 27 L HA 0.375 4.694 4.340 -0.035 0.000 0.227 27 L C 1.013 178.114 176.870 0.385 0.000 1.127 27 L CA 0.242 55.367 54.840 0.476 0.000 0.884 27 L CB -0.205 42.139 42.059 0.475 0.000 1.065 27 L HN 0.228 nan 8.230 nan 0.000 0.457 34 D N 1.088 121.488 120.400 0.001 0.000 2.370 34 D HA 0.121 4.740 4.640 -0.035 0.000 0.230 34 D C -0.290 176.015 176.300 0.009 0.000 1.143 34 D CA 0.245 54.242 54.000 -0.006 0.000 0.834 34 D CB 0.460 41.244 40.800 -0.026 0.000 0.944 34 D HN 0.074 nan 8.370 nan 0.000 0.504 35 S N 0.128 115.847 115.700 0.032 0.000 2.545 35 S HA 0.133 4.582 4.470 -0.035 0.000 0.275 35 S C 1.759 176.392 174.600 0.054 0.000 1.299 35 S CA -0.677 57.556 58.200 0.055 0.000 1.048 35 S CB 1.293 64.536 63.200 0.072 0.000 0.938 35 S HN 0.073 nan 8.310 nan 0.000 0.496 36 V N 2.652 122.610 119.914 0.074 0.000 2.392 36 V HA -0.060 4.039 4.120 -0.035 0.000 0.249 36 V C 2.231 178.366 176.094 0.069 0.000 1.059 36 V CA 1.950 64.296 62.300 0.077 0.000 1.051 36 V CB -0.998 30.896 31.823 0.118 0.000 0.658 36 V HN 0.862 nan 8.190 nan 0.000 0.455 37 E N 0.718 120.961 120.200 0.071 0.000 2.106 37 E HA -0.180 4.149 4.350 -0.035 0.000 0.192 37 E C 1.998 178.623 176.600 0.042 0.000 0.984 37 E CA 1.644 58.076 56.400 0.054 0.000 0.806 37 E CB -0.365 29.365 29.700 0.049 0.000 0.750 37 E HN 0.754 nan 8.360 nan 0.000 0.458 38 D N 0.464 120.889 120.400 0.041 0.000 2.097 38 D HA -0.171 4.448 4.640 -0.035 0.000 0.195 38 D C 1.863 178.181 176.300 0.030 0.000 0.989 38 D CA 0.909 54.928 54.000 0.032 0.000 0.827 38 D CB -0.308 40.510 40.800 0.031 0.000 0.966 38 D HN 0.316 nan 8.370 nan 0.000 0.456 39 E N 0.234 120.453 120.200 0.032 0.000 2.118 39 E HA -0.138 4.191 4.350 -0.035 0.000 0.195 39 E C 2.181 178.800 176.600 0.033 0.000 0.992 39 E CA 0.413 56.831 56.400 0.029 0.000 0.804 39 E CB -0.054 29.663 29.700 0.029 0.000 0.741 39 E HN 0.177 nan 8.360 nan 0.000 0.458 40 L N 0.715 121.960 121.223 0.038 0.000 2.005 40 L HA -0.158 4.162 4.340 -0.035 0.000 0.207 40 L C 1.666 178.557 176.870 0.035 0.000 1.072 40 L CA 1.636 56.499 54.840 0.038 0.000 0.744 40 L CB -0.205 41.878 42.059 0.040 0.000 0.895 40 L HN 0.172 nan 8.230 nan 0.000 0.433 41 E N -0.634 119.585 120.200 0.031 0.000 2.516 41 E HA -0.193 4.136 4.350 -0.035 0.000 0.199 41 E C 1.761 178.377 176.600 0.026 0.000 1.069 41 E CA 0.389 56.805 56.400 0.026 0.000 0.876 41 E CB 0.068 29.782 29.700 0.022 0.000 0.843 41 E HN 0.506 nan 8.360 nan 0.000 0.530 42 M N 0.210 119.828 119.600 0.029 0.000 2.514 42 M HA 0.093 4.552 4.480 -0.035 0.000 0.258 42 M C 1.028 177.350 176.300 0.036 0.000 1.119 42 M CA -0.037 55.280 55.300 0.028 0.000 1.111 42 M CB 0.331 32.947 32.600 0.026 0.000 1.390 42 M HN 0.072 nan 8.290 nan 0.000 0.475 43 A N -0.011 122.835 122.820 0.044 0.000 2.267 43 A HA 0.361 4.660 4.320 -0.035 0.000 0.276 43 A C 0.897 178.511 177.584 0.050 0.000 1.336 43 A CA 0.335 52.411 52.037 0.065 0.000 0.815 43 A CB -0.114 18.934 19.000 0.079 0.000 1.256 43 A HN 0.463 nan 8.150 nan 0.000 0.512 44 T N -3.448 111.139 114.554 0.054 0.000 1.654 44 T HA 0.464 4.794 4.350 -0.035 0.000 0.183 44 T C 1.364 176.048 174.700 -0.026 0.000 0.710 44 T CA 0.717 62.812 62.100 -0.008 0.000 1.182 44 T CB -0.956 67.867 68.868 -0.074 0.000 3.311 44 T HN 1.222 nan 8.240 nan 0.000 0.424 45 V N 1.061 120.919 119.914 -0.093 0.000 2.620 45 V HA 0.342 4.441 4.120 -0.035 0.000 0.194 45 V C 1.689 177.750 176.094 -0.055 0.000 1.155 45 V CA -0.000 62.253 62.300 -0.078 0.000 1.265 45 V CB -1.350 30.412 31.823 -0.102 0.000 0.841 45 V HN 0.521 nan 8.190 nan 0.000 0.488 46 R N -0.019 120.425 120.500 -0.092 0.000 2.514 46 R HA 0.156 4.475 4.340 -0.035 0.000 0.216 46 R C 1.400 177.810 176.300 0.184 0.000 1.295 46 R CA 0.849 56.956 56.100 0.012 0.000 1.246 46 R CB -1.309 28.998 30.300 0.013 0.000 1.057 46 R HN 0.833 nan 8.270 nan 0.000 0.490 47 H N -1.988 117.087 119.070 0.007 0.000 2.800 47 H HA 0.181 4.717 4.556 -0.034 0.000 0.257 47 H C 1.685 177.018 175.328 0.010 0.000 0.967 47 H CA -0.424 55.629 56.048 0.008 0.000 1.192 47 H CB 0.456 30.223 29.762 0.008 0.000 1.441 47 H HN 0.022 nan 8.280 nan 0.000 0.461 48 R N 1.822 122.401 120.500 0.132 0.000 2.191 48 R HA -0.154 4.165 4.340 -0.035 0.000 0.248 48 R C -0.779 175.557 176.300 0.061 0.000 1.127 48 R CA 2.535 58.681 56.100 0.076 0.000 0.943 48 R CB -0.984 29.345 30.300 0.049 0.000 0.891 48 R HN 0.318 nan 8.270 nan 0.000 0.439 49 P HA -0.144 nan 4.420 nan 0.000 0.218 49 P C 0.266 177.585 177.300 0.032 0.000 1.149 49 P CA 1.555 64.679 63.100 0.039 0.000 0.817 49 P CB -0.050 31.671 31.700 0.036 0.000 0.785 50 E N 0.003 120.224 120.200 0.034 0.000 2.152 50 E HA -0.056 4.274 4.350 -0.035 0.000 0.192 50 E C 2.205 178.802 176.600 -0.005 0.000 0.983 50 E CA 0.946 57.345 56.400 -0.002 0.000 0.818 50 E CB -0.347 29.322 29.700 -0.052 0.000 0.758 50 E HN 0.217 nan 8.360 nan 0.000 0.467 51 A N 1.624 124.455 122.820 0.017 0.000 1.872 51 A HA -0.097 4.203 4.320 -0.035 0.000 0.214 51 A C 2.175 179.774 177.584 0.027 0.000 1.187 51 A CA 0.622 52.671 52.037 0.020 0.000 0.614 51 A CB -0.657 18.367 19.000 0.040 0.000 0.826 51 A HN 0.266 nan 8.150 nan 0.000 0.442 52 L N -0.350 120.892 121.223 0.032 0.000 2.043 52 L HA -0.267 4.052 4.340 -0.035 0.000 0.212 52 L C 2.463 179.351 176.870 0.031 0.000 1.075 52 L CA 2.573 57.433 54.840 0.033 0.000 0.752 52 L CB -0.282 41.795 42.059 0.030 0.000 0.891 52 L HN 0.650 nan 8.230 nan 0.000 0.432 53 E N -0.380 119.835 120.200 0.024 0.000 2.051 53 E HA -0.258 4.071 4.350 -0.035 0.000 0.192 53 E C 2.139 178.757 176.600 0.030 0.000 0.991 53 E CA 1.438 57.852 56.400 0.023 0.000 0.799 53 E CB -0.090 29.619 29.700 0.015 0.000 0.748 53 E HN 0.394 nan 8.360 nan 0.000 0.449 54 L N 0.561 121.798 121.223 0.023 0.000 1.989 54 L HA -0.198 4.121 4.340 -0.035 0.000 0.211 54 L C 2.393 179.287 176.870 0.041 0.000 1.071 54 L CA 1.529 56.383 54.840 0.024 0.000 0.749 54 L CB -0.785 41.277 42.059 0.006 0.000 0.890 54 L HN 0.263 nan 8.230 nan 0.000 0.431 55 L N -1.006 120.243 121.223 0.043 0.000 2.013 55 L HA -0.288 4.031 4.340 -0.035 0.000 0.212 55 L C 2.524 179.444 176.870 0.083 0.000 1.073 55 L CA 1.514 56.391 54.840 0.061 0.000 0.753 55 L CB -0.625 41.471 42.059 0.063 0.000 0.890 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 E N -0.151 120.091 120.200 0.070 0.000 2.058 56 E HA -0.252 4.077 4.350 -0.035 0.000 0.194 56 E C 2.280 178.932 176.600 0.086 0.000 0.997 56 E CA 1.195 57.636 56.400 0.068 0.000 0.801 56 E CB -0.221 29.503 29.700 0.040 0.000 0.746 56 E HN 0.514 nan 8.360 nan 0.000 0.450 57 A N 1.987 124.862 122.820 0.092 0.000 1.842 57 A HA -0.342 3.957 4.320 -0.035 0.000 0.217 57 A C 2.229 179.948 177.584 0.226 0.000 1.206 57 A CA 2.388 54.511 52.037 0.143 0.000 0.630 57 A CB -1.101 17.980 19.000 0.135 0.000 0.839 57 A HN 0.430 nan 8.150 nan 0.000 0.447 58 Q N 0.064 119.965 119.800 0.168 0.000 2.248 58 Q HA -0.184 4.135 4.340 -0.035 0.000 0.208 58 Q C 1.863 177.985 176.000 0.204 0.000 0.984 58 Q CA 2.226 58.122 55.803 0.155 0.000 0.875 58 Q CB -0.643 28.117 28.738 0.038 0.000 0.910 58 Q HN 0.707 nan 8.270 nan 0.000 0.433 59 S N 0.072 115.890 115.700 0.197 0.000 2.489 59 S HA -0.044 4.405 4.470 -0.035 0.000 0.228 59 S C 1.822 176.565 174.600 0.238 0.000 0.995 59 S CA 0.699 59.061 58.200 0.271 0.000 0.934 59 S CB 0.021 63.412 63.200 0.319 0.000 0.771 59 S HN 0.437 nan 8.310 nan 0.000 0.522 60 K N -0.287 120.214 120.400 0.170 0.000 2.167 60 K HA 0.102 4.401 4.320 -0.035 0.000 0.203 60 K C 1.482 178.134 176.600 0.087 0.000 1.052 60 K CA 0.782 57.116 56.287 0.078 0.000 0.956 60 K CB -0.233 32.281 32.500 0.024 0.000 0.735 60 K HN 0.369 nan 8.250 nan 0.000 0.451 61 F N 1.209 121.188 119.950 0.048 0.000 2.075 61 F HA -0.198 4.308 4.527 -0.036 0.000 0.297 61 F C 2.457 178.296 175.800 0.065 0.000 1.113 61 F CA 1.687 59.714 58.000 0.045 0.000 1.218 61 F CB -0.660 38.363 39.000 0.038 0.000 0.984 61 F HN 0.020 nan 8.300 nan 0.000 0.472 62 T N 0.307 115.043 114.554 0.304 0.000 2.665 62 T HA -0.227 4.102 4.350 -0.035 0.000 0.268 62 T C 2.080 176.909 174.700 0.215 0.000 1.035 62 T CA 1.459 63.694 62.100 0.224 0.000 1.151 62 T CB -0.227 68.761 68.868 0.199 0.000 0.862 62 T HN 0.065 nan 8.240 nan 0.000 0.438 63 K N 1.000 121.535 120.400 0.225 0.000 2.034 63 K HA -0.168 4.131 4.320 -0.035 0.000 0.214 63 K C 2.359 179.010 176.600 0.084 0.000 1.051 63 K CA 1.570 57.940 56.287 0.139 0.000 0.931 63 K CB -0.446 32.050 32.500 -0.008 0.000 0.715 63 K HN 0.215 nan 8.250 nan 0.000 0.446 64 K N 1.516 121.940 120.400 0.040 0.000 2.074 64 K HA -0.182 4.117 4.320 -0.035 0.000 0.209 64 K C 1.945 178.584 176.600 0.064 0.000 1.048 64 K CA 1.744 58.038 56.287 0.012 0.000 0.926 64 K CB -0.041 32.415 32.500 -0.074 0.000 0.713 64 K HN 0.223 nan 8.250 nan 0.000 0.444 65 E N 0.024 120.286 120.200 0.104 0.000 2.058 65 E HA -0.206 4.123 4.350 -0.035 0.000 0.194 65 E C 2.040 178.723 176.600 0.139 0.000 0.997 65 E CA 1.478 57.950 56.400 0.121 0.000 0.801 65 E CB -0.162 29.619 29.700 0.135 0.000 0.746 65 E HN 0.288 nan 8.360 nan 0.000 0.450 66 L N 0.721 122.033 121.223 0.148 0.000 2.046 66 L HA -0.255 4.064 4.340 -0.035 0.000 0.208 66 L C 2.821 179.809 176.870 0.197 0.000 1.077 66 L CA 1.323 56.271 54.840 0.180 0.000 0.747 66 L CB -0.443 41.715 42.059 0.165 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 Q N 0.551 120.429 119.800 0.131 0.000 2.030 67 Q HA -0.229 4.090 4.340 -0.035 0.000 0.204 67 Q C 2.292 178.407 176.000 0.192 0.000 0.986 67 Q CA 1.848 57.726 55.803 0.126 0.000 0.843 67 Q CB -0.058 28.710 28.738 0.049 0.000 0.904 67 Q HN 0.475 nan 8.270 nan 0.000 0.420 68 I N 0.384 121.036 120.570 0.137 0.000 2.113 68 I HA -0.337 3.813 4.170 -0.035 0.000 0.238 68 I C 2.356 178.566 176.117 0.154 0.000 1.070 68 I CA 1.088 62.459 61.300 0.118 0.000 1.332 68 I CB -0.367 37.680 38.000 0.078 0.000 1.044 68 I HN 0.286 nan 8.210 nan 0.000 0.402 69 L N -0.418 120.915 121.223 0.183 0.000 2.051 69 L HA -0.312 4.008 4.340 -0.035 0.000 0.214 69 L C 2.676 179.747 176.870 0.336 0.000 1.076 69 L CA 1.776 56.763 54.840 0.246 0.000 0.758 69 L CB -0.701 41.525 42.059 0.277 0.000 0.890 69 L HN 0.314 nan 8.230 nan 0.000 0.433 70 Y N 0.659 121.072 120.300 0.189 0.000 2.070 70 Y HA -0.337 4.196 4.550 -0.029 0.000 0.279 70 Y C 2.794 178.786 175.900 0.153 0.000 1.134 70 Y CA 1.792 60.000 58.100 0.180 0.000 1.113 70 Y CB -0.216 38.321 38.460 0.128 0.000 0.981 70 Y HN -0.078 nan 8.280 nan 0.000 0.487 71 R N 0.855 121.505 120.500 0.249 0.000 2.211 71 R HA -0.089 4.230 4.340 -0.035 0.000 0.240 71 R C 2.194 178.480 176.300 -0.023 0.000 1.144 71 R CA 1.270 57.419 56.100 0.081 0.000 0.992 71 R CB -1.110 29.281 30.300 0.152 0.000 0.869 71 R HN 0.629 nan 8.270 nan 0.000 0.462 72 G N -0.760 108.046 108.800 0.010 0.000 2.679 72 G HA2 -0.232 3.707 3.960 -0.035 0.000 0.214 72 G HA3 -0.232 3.707 3.960 -0.035 0.000 0.214 72 G C 1.091 175.919 174.900 -0.121 0.000 1.315 72 G CA 0.599 45.654 45.100 -0.074 0.000 0.836 72 G HN 0.276 nan 8.290 nan 0.000 0.580 73 F N 1.517 121.394 119.950 -0.122 0.000 2.106 73 F HA -0.183 4.339 4.527 -0.009 0.000 0.299 73 F C 2.463 178.151 175.800 -0.186 0.000 1.082 73 F CA 2.082 59.999 58.000 -0.139 0.000 1.244 73 F CB -0.299 38.665 39.000 -0.059 0.000 0.997 73 F HN 0.149 nan 8.300 nan 0.000 0.486 74 K N 0.998 121.353 120.400 -0.075 0.000 1.998 74 K HA -0.227 4.072 4.320 -0.035 0.000 0.224 74 K C 0.479 177.012 176.600 -0.113 0.000 1.006 74 K CA 1.615 57.799 56.287 -0.172 0.000 1.051 74 K CB -0.588 31.677 32.500 -0.392 0.000 0.803 74 K HN 0.261 nan 8.250 nan 0.000 0.450 75 N N 0.613 119.252 118.700 -0.103 0.000 2.950 75 N HA -0.001 4.718 4.740 -0.035 0.000 0.313 75 N C -0.374 175.082 175.510 -0.091 0.000 1.213 75 N CA 0.361 53.367 53.050 -0.073 0.000 1.184 75 N CB 0.937 39.398 38.487 -0.043 0.000 1.454 75 N HN 0.490 nan 8.380 nan 0.000 0.532 76 E N -0.429 119.697 120.200 -0.124 0.000 2.058 76 E HA 0.049 4.378 4.350 -0.035 0.000 0.189 76 E C -1.148 175.315 176.600 -0.228 0.000 0.942 76 E CA 0.327 56.630 56.400 -0.161 0.000 1.323 76 E CB 0.045 29.633 29.700 -0.186 0.000 3.151 76 E HN 0.589 nan 8.360 nan 0.000 0.878 77 C N -0.984 118.162 119.300 -0.256 0.000 2.132 77 C HA 0.308 4.747 4.460 -0.035 0.000 0.347 77 C C -2.395 172.377 174.990 -0.363 0.000 0.692 77 C CA -0.394 58.378 59.018 -0.409 0.000 0.603 77 C CB -0.411 26.895 27.740 -0.723 0.000 1.259 77 C HN 0.138 nan 8.230 nan 0.000 0.768 78 P HA 0.059 nan 4.420 nan 0.000 0.257 78 P C 1.288 178.666 177.300 0.130 0.000 1.281 78 P CA 1.203 64.324 63.100 0.036 0.000 0.826 78 P CB 0.446 32.151 31.700 0.009 0.000 1.237 79 S N 0.409 116.192 115.700 0.139 0.000 2.288 79 S HA 0.356 4.805 4.470 -0.035 0.000 0.174 79 S C 1.019 175.826 174.600 0.344 0.000 1.328 79 S CA 0.710 59.033 58.200 0.205 0.000 2.112 79 S CB -1.319 61.986 63.200 0.174 0.000 0.609 79 S HN 0.344 nan 8.310 nan 0.000 0.358 80 G N -1.897 107.183 108.800 0.467 0.000 2.308 80 G HA2 0.440 4.379 3.960 -0.035 0.000 0.288 80 G HA3 0.440 4.379 3.960 -0.035 0.000 0.288 80 G C -0.622 174.304 174.900 0.043 0.000 1.722 80 G CA -0.070 45.150 45.100 0.200 0.000 0.924 80 G HN 1.603 nan 8.290 nan 0.000 0.732 81 V N 1.472 121.274 119.914 -0.187 0.000 6.055 81 V HA -0.013 4.087 4.120 -0.035 0.000 1.004 81 V C 0.416 176.417 176.094 -0.156 0.000 2.773 81 V CA 0.701 62.944 62.300 -0.094 0.000 5.161 81 V CB -0.759 31.086 31.823 0.037 0.000 0.289 81 V HN 1.435 nan 8.190 nan 0.000 0.691 82 V N 3.675 123.374 119.914 -0.358 0.000 2.625 82 V HA 0.069 4.169 4.120 -0.035 0.000 0.305 82 V C 0.629 176.737 176.094 0.024 0.000 1.055 82 V CA 1.389 63.590 62.300 -0.165 0.000 1.209 82 V CB 0.211 32.013 31.823 -0.035 0.000 0.877 82 V HN 0.975 nan 8.190 nan 0.000 0.489 83 N N 2.587 121.291 118.700 0.005 0.000 2.444 83 N HA 0.188 4.907 4.740 -0.035 0.000 0.262 83 N C 0.598 175.977 175.510 -0.217 0.000 0.974 83 N CA -0.677 52.346 53.050 -0.046 0.000 0.933 83 N CB 1.205 39.684 38.487 -0.014 0.000 1.137 83 N HN 0.689 nan 8.380 nan 0.000 0.498 84 E N 1.116 121.058 120.200 -0.429 0.000 2.393 84 E HA -0.316 4.013 4.350 -0.035 0.000 0.201 84 E C 0.738 177.169 176.600 -0.283 0.000 1.025 84 E CA 1.041 56.943 56.400 -0.829 0.000 0.856 84 E CB 0.272 29.645 29.700 -0.545 0.000 0.771 84 E HN 0.776 nan 8.360 nan 0.000 0.526 85 E N -0.496 119.631 120.200 -0.121 0.000 2.016 85 E HA -0.095 4.234 4.350 -0.035 0.000 0.190 85 E C 1.884 178.490 176.600 0.009 0.000 0.985 85 E CA 1.995 58.380 56.400 -0.026 0.000 0.802 85 E CB -0.236 29.460 29.700 -0.007 0.000 0.762 85 E HN 0.142 nan 8.360 nan 0.000 0.448 86 T N 0.685 115.251 114.554 0.019 0.000 2.788 86 T HA -0.155 4.174 4.350 -0.035 0.000 0.268 86 T C 1.563 176.305 174.700 0.070 0.000 1.044 86 T CA 1.255 63.384 62.100 0.048 0.000 1.139 86 T CB -0.538 68.367 68.868 0.062 0.000 0.867 86 T HN 0.222 nan 8.240 nan 0.000 0.454 87 F N 2.263 122.156 119.950 -0.096 0.000 2.095 87 F HA -0.128 4.375 4.527 -0.041 0.000 0.298 87 F C 2.144 177.958 175.800 0.023 0.000 1.104 87 F CA 1.400 59.353 58.000 -0.079 0.000 1.232 87 F CB -0.206 38.581 39.000 -0.355 0.000 0.987 87 F HN -0.016 nan 8.300 nan 0.000 0.475 88 K N 0.036 120.470 120.400 0.057 0.000 2.147 88 K HA -0.241 4.058 4.320 -0.035 0.000 0.205 88 K C 2.120 178.758 176.600 0.064 0.000 1.049 88 K CA 1.584 57.911 56.287 0.067 0.000 0.936 88 K CB -0.367 32.195 32.500 0.104 0.000 0.722 88 K HN 0.490 nan 8.250 nan 0.000 0.446 89 E N 1.278 121.502 120.200 0.039 0.000 2.051 89 E HA -0.210 4.120 4.350 -0.035 0.000 0.192 89 E C 1.906 178.543 176.600 0.062 0.000 0.991 89 E CA 1.240 57.668 56.400 0.047 0.000 0.799 89 E CB -0.034 29.689 29.700 0.037 0.000 0.748 89 E HN 0.246 nan 8.360 nan 0.000 0.449 90 I N 0.047 120.645 120.570 0.047 0.000 2.202 90 I HA -0.251 3.898 4.170 -0.035 0.000 0.242 90 I C 2.435 178.675 176.117 0.206 0.000 1.091 90 I CA 1.210 62.588 61.300 0.130 0.000 1.368 90 I CB -0.537 37.488 38.000 0.043 0.000 1.058 90 I HN 0.194 nan 8.210 nan 0.000 0.410 91 Y N 1.520 121.776 120.300 -0.073 0.000 2.241 91 Y HA -0.313 4.215 4.550 -0.037 0.000 0.286 91 Y C 2.620 178.683 175.900 0.272 0.000 1.166 91 Y CA 1.884 60.048 58.100 0.106 0.000 1.203 91 Y CB -0.097 38.307 38.460 -0.094 0.000 0.977 91 Y HN 0.082 nan 8.280 nan 0.000 0.529 92 S N -0.678 115.161 115.700 0.233 0.000 2.446 92 S HA -0.161 4.288 4.470 -0.035 0.000 0.225 92 S C 1.792 176.394 174.600 0.002 0.000 1.016 92 S CA 0.880 59.169 58.200 0.148 0.000 0.943 92 S CB -0.181 63.101 63.200 0.138 0.000 0.786 92 S HN 0.598 nan 8.310 nan 0.000 0.508 93 Q N -0.675 119.097 119.800 -0.046 0.000 2.369 93 Q HA 0.013 4.332 4.340 -0.035 0.000 0.206 93 Q C 0.726 176.383 176.000 -0.572 0.000 0.963 93 Q CA 1.124 56.753 55.803 -0.289 0.000 0.894 93 Q CB 0.040 28.560 28.738 -0.364 0.000 0.965 93 Q HN 0.558 nan 8.270 nan 0.000 0.475 94 F N -2.027 117.714 119.950 -0.349 0.000 2.577 94 F HA 0.216 4.720 4.527 -0.037 0.000 0.276 94 F C 0.083 175.347 175.800 -0.892 0.000 1.032 94 F CA -0.257 57.342 58.000 -0.669 0.000 1.297 94 F CB 0.713 39.150 39.000 -0.938 0.000 1.061 94 F HN -0.107 nan 8.300 nan 0.000 0.680 95 F N 2.098 121.959 119.950 -0.149 0.000 2.389 95 F HA 0.372 4.876 4.527 -0.037 0.000 0.327 95 F C -1.912 173.829 175.800 -0.098 0.000 1.204 95 F CA -2.847 55.002 58.000 -0.251 0.000 1.209 95 F CB -0.416 38.141 39.000 -0.739 0.000 1.460 95 F HN -0.216 nan 8.300 nan 0.000 0.537 96 P HA -0.099 nan 4.420 nan 0.000 0.197 96 P C 0.470 177.889 177.300 0.199 0.000 1.043 96 P CA 0.972 64.139 63.100 0.113 0.000 0.815 96 P CB 0.450 32.170 31.700 0.033 0.000 0.666 97 Q N -1.270 118.622 119.800 0.153 0.000 1.173 97 Q HA -0.142 4.177 4.340 -0.035 0.000 0.334 97 Q C 0.162 176.270 176.000 0.181 0.000 1.010 97 Q CA 2.019 57.932 55.803 0.184 0.000 0.651 97 Q CB -2.143 26.753 28.738 0.263 0.000 4.566 97 Q HN 0.637 nan 8.270 nan 0.000 0.499 98 G N -0.577 108.365 108.800 0.236 0.000 2.432 98 G HA2 0.486 4.425 3.960 -0.035 0.000 0.331 98 G HA3 0.486 4.425 3.960 -0.035 0.000 0.331 98 G C -0.625 174.315 174.900 0.066 0.000 1.170 98 G CA 0.414 45.605 45.100 0.151 0.000 0.943 98 G HN 0.874 nan 8.290 nan 0.000 0.483 99 D N -0.342 120.016 120.400 -0.070 0.000 3.044 99 D HA -0.300 4.319 4.640 -0.035 0.000 0.223 99 D C 2.168 178.202 176.300 -0.444 0.000 1.191 99 D CA 1.774 55.614 54.000 -0.267 0.000 0.881 99 D CB -0.713 39.867 40.800 -0.368 0.000 1.115 99 D HN 0.555 nan 8.370 nan 0.000 0.408 100 S N -2.908 112.716 115.700 -0.126 0.000 2.434 100 S HA -0.340 4.109 4.470 -0.035 0.000 0.243 100 S C 1.910 176.586 174.600 0.126 0.000 1.045 100 S CA 2.015 60.315 58.200 0.166 0.000 1.019 100 S CB -0.708 62.704 63.200 0.353 0.000 0.811 100 S HN 0.395 nan 8.310 nan 0.000 0.485 101 T N 1.876 116.440 114.554 0.018 0.000 2.867 101 T HA -0.040 4.289 4.350 -0.035 0.000 0.268 101 T C 1.966 176.681 174.700 0.024 0.000 1.057 101 T CA 1.705 63.833 62.100 0.047 0.000 1.136 101 T CB -0.753 68.129 68.868 0.023 0.000 0.874 101 T HN 0.739 nan 8.240 nan 0.000 0.466 102 T N 1.113 115.608 114.554 -0.099 0.000 2.851 102 T HA -0.029 4.300 4.350 -0.035 0.000 0.262 102 T C 1.607 176.391 174.700 0.140 0.000 1.043 102 T CA 0.787 62.855 62.100 -0.054 0.000 1.140 102 T CB -0.503 68.262 68.868 -0.172 0.000 0.872 102 T HN 0.306 nan 8.240 nan 0.000 0.446 103 Y N 2.373 122.759 120.300 0.143 0.000 2.053 103 Y HA -0.031 4.498 4.550 -0.036 0.000 0.277 103 Y C 2.994 178.904 175.900 0.016 0.000 1.159 103 Y CA 0.170 58.365 58.100 0.157 0.000 1.125 103 Y CB -1.641 36.893 38.460 0.123 0.000 0.969 103 Y HN 0.221 nan 8.280 nan 0.000 0.492 104 A N -0.021 122.721 122.820 -0.130 0.000 1.896 104 A HA -0.340 3.959 4.320 -0.035 0.000 0.220 104 A C 2.307 180.022 177.584 0.218 0.000 1.206 104 A CA 2.326 54.207 52.037 -0.261 0.000 0.647 104 A CB -1.422 17.490 19.000 -0.147 0.000 0.828 104 A HN 0.700 nan 8.150 nan 0.000 0.455 105 H N -0.895 118.262 119.070 0.145 0.000 2.252 105 H HA -0.249 4.287 4.556 -0.034 0.000 0.292 105 H C 1.996 177.430 175.328 0.177 0.000 1.082 105 H CA 2.576 58.725 56.048 0.169 0.000 1.229 105 H CB -0.972 28.866 29.762 0.127 0.000 1.353 105 H HN 0.536 nan 8.280 nan 0.000 0.488 106 F N 1.098 121.297 119.950 0.415 0.000 2.120 106 F HA -0.178 4.330 4.527 -0.032 0.000 0.300 106 F C 2.361 178.215 175.800 0.089 0.000 1.095 106 F CA 1.312 59.469 58.000 0.262 0.000 1.249 106 F CB -0.820 38.330 39.000 0.250 0.000 0.995 106 F HN 0.208 nan 8.300 nan 0.000 0.480 107 L N -0.648 120.219 121.223 -0.593 0.000 2.217 107 L HA -0.065 4.254 4.340 -0.035 0.000 0.211 107 L C 2.083 178.872 176.870 -0.134 0.000 1.107 107 L CA 1.409 55.925 54.840 -0.541 0.000 0.783 107 L CB -1.255 40.735 42.059 -0.115 0.000 0.919 107 L HN 0.337 nan 8.230 nan 0.000 0.442 108 F N -0.005 119.818 119.950 -0.211 0.000 2.179 108 F HA -0.112 4.391 4.527 -0.040 0.000 0.292 108 F C 2.312 177.967 175.800 -0.242 0.000 1.089 108 F CA 1.381 59.200 58.000 -0.301 0.000 1.295 108 F CB -0.311 38.334 39.000 -0.592 0.000 1.041 108 F HN 0.219 nan 8.300 nan 0.000 0.487 109 N N 0.900 119.440 118.700 -0.266 0.000 2.443 109 N HA -0.133 4.586 4.740 -0.035 0.000 0.184 109 N C 1.664 176.936 175.510 -0.396 0.000 1.037 109 N CA 1.063 53.905 53.050 -0.346 0.000 0.896 109 N CB -0.297 37.994 38.487 -0.326 0.000 0.959 109 N HN 0.351 nan 8.380 nan 0.000 0.442 110 A N -0.461 122.072 122.820 -0.479 0.000 2.024 110 A HA -0.071 4.229 4.320 -0.035 0.000 0.220 110 A C 1.257 178.303 177.584 -0.897 0.000 1.164 110 A CA 0.868 52.471 52.037 -0.724 0.000 0.643 110 A CB -0.893 17.604 19.000 -0.838 0.000 0.806 110 A HN 0.378 nan 8.150 nan 0.000 0.451 111 F N 0.138 119.744 119.950 -0.572 0.000 2.816 111 F HA 0.101 4.612 4.527 -0.027 0.000 0.302 111 F C 0.607 176.090 175.800 -0.529 0.000 1.178 111 F CA -0.024 57.709 58.000 -0.445 0.000 1.421 111 F CB -0.083 38.444 39.000 -0.789 0.000 1.114 111 F HN 0.091 nan 8.300 nan 0.000 0.573 112 D N 0.302 120.462 120.400 -0.400 0.000 2.524 112 D HA 0.062 4.681 4.640 -0.035 0.000 0.222 112 D C 1.277 177.323 176.300 -0.424 0.000 1.142 112 D CA 0.050 53.842 54.000 -0.347 0.000 0.973 112 D CB 0.406 41.046 40.800 -0.268 0.000 1.025 112 D HN 0.171 nan 8.370 nan 0.000 0.519 113 T N -1.017 113.298 114.554 -0.399 0.000 3.055 113 T HA -0.025 4.305 4.350 -0.035 0.000 0.265 113 T C 0.756 175.151 174.700 -0.508 0.000 1.111 113 T CA 0.422 62.253 62.100 -0.449 0.000 1.118 113 T CB 0.314 69.018 68.868 -0.274 0.000 0.909 113 T HN 0.152 nan 8.240 nan 0.000 0.501 114 D N 0.597 120.751 120.400 -0.410 0.000 2.433 114 D HA 0.073 4.693 4.640 -0.035 0.000 0.211 114 D C 0.085 176.237 176.300 -0.247 0.000 1.114 114 D CA -0.125 53.691 54.000 -0.308 0.000 0.837 114 D CB 0.006 40.718 40.800 -0.147 0.000 0.984 114 D HN 0.436 nan 8.370 nan 0.000 0.505 115 H N 0.363 119.374 119.070 -0.099 0.000 2.921 115 H HA -0.143 4.393 4.556 -0.034 0.000 0.281 115 H C 0.891 176.180 175.328 -0.065 0.000 1.165 115 H CA 0.537 56.536 56.048 -0.082 0.000 1.151 115 H CB -2.134 27.595 29.762 -0.056 0.000 1.311 115 H HN 0.278 nan 8.280 nan 0.000 0.361 116 N N 0.705 119.392 118.700 -0.021 0.000 2.586 116 N HA -0.107 4.613 4.740 -0.035 0.000 0.191 116 N C 1.978 177.481 175.510 -0.011 0.000 1.085 116 N CA 1.651 54.687 53.050 -0.023 0.000 0.921 116 N CB 0.248 38.700 38.487 -0.057 0.000 0.954 116 N HN 0.829 nan 8.380 nan 0.000 0.448 117 G N -0.772 108.026 108.800 -0.004 0.000 2.981 117 G HA2 -0.130 3.809 3.960 -0.035 0.000 0.199 117 G HA3 -0.130 3.809 3.960 -0.035 0.000 0.199 117 G C 0.264 175.158 174.900 -0.010 0.000 1.586 117 G CA 0.380 45.482 45.100 0.004 0.000 1.162 117 G HN 0.675 nan 8.290 nan 0.000 0.538 118 A N -0.897 121.902 122.820 -0.035 0.000 3.934 118 A HA 0.941 5.240 4.320 -0.035 0.000 0.163 118 A C -0.555 176.944 177.584 -0.141 0.000 1.103 118 A CA 0.574 52.593 52.037 -0.029 0.000 1.170 118 A CB 0.637 19.641 19.000 0.007 0.000 1.564 118 A HN 1.475 nan 8.150 nan 0.000 0.705 119 V N 0.112 119.924 119.914 -0.170 0.000 2.851 119 V HA 0.589 4.688 4.120 -0.035 0.000 0.307 119 V C -0.678 175.192 176.094 -0.373 0.000 1.129 119 V CA -0.484 61.549 62.300 -0.445 0.000 0.932 119 V CB 1.771 32.982 31.823 -1.019 0.000 1.024 119 V HN 0.750 nan 8.190 nan 0.000 0.426 120 S N 2.257 117.710 115.700 -0.411 0.000 2.600 120 S HA 0.646 5.095 4.470 -0.035 0.000 0.300 120 S C 0.517 174.961 174.600 -0.260 0.000 1.087 120 S CA -0.551 57.469 58.200 -0.301 0.000 0.965 120 S CB 1.531 64.650 63.200 -0.136 0.000 1.089 120 S HN 0.526 nan 8.310 nan 0.000 0.496 121 F N 1.400 121.391 119.950 0.068 0.000 2.192 121 F HA -0.140 4.373 4.527 -0.024 0.000 0.301 121 F C 2.213 178.052 175.800 0.066 0.000 1.079 121 F CA 1.372 59.489 58.000 0.196 0.000 1.303 121 F CB -0.698 38.434 39.000 0.220 0.000 1.024 121 F HN 0.676 nan 8.300 nan 0.000 0.494 122 E N -0.104 120.198 120.200 0.169 0.000 2.077 122 E HA -0.204 4.125 4.350 -0.035 0.000 0.193 122 E C 1.762 178.360 176.600 -0.002 0.000 0.989 122 E CA 1.370 57.817 56.400 0.078 0.000 0.800 122 E CB -0.298 29.430 29.700 0.047 0.000 0.746 122 E HN 0.395 nan 8.360 nan 0.000 0.452 123 D N 0.074 120.391 120.400 -0.139 0.000 2.178 123 D HA -0.127 4.492 4.640 -0.035 0.000 0.201 123 D C 1.696 177.889 176.300 -0.178 0.000 0.980 123 D CA 0.970 54.845 54.000 -0.208 0.000 0.842 123 D CB -0.162 40.393 40.800 -0.408 0.000 0.948 123 D HN 0.188 nan 8.370 nan 0.000 0.472 124 F N 0.817 120.663 119.950 -0.174 0.000 2.118 124 F HA 0.039 4.547 4.527 -0.032 0.000 0.293 124 F C 2.501 178.199 175.800 -0.171 0.000 1.102 124 F CA 0.246 58.041 58.000 -0.341 0.000 1.247 124 F CB -0.207 38.305 39.000 -0.813 0.000 1.017 124 F HN -0.167 nan 8.300 nan 0.000 0.475 125 I N 0.364 120.980 120.570 0.077 0.000 2.399 125 I HA -0.342 3.807 4.170 -0.035 0.000 0.254 125 I C 2.418 178.646 176.117 0.185 0.000 1.146 125 I CA 1.452 62.800 61.300 0.078 0.000 1.412 125 I CB -0.432 37.590 38.000 0.037 0.000 1.076 125 I HN 0.196 nan 8.210 nan 0.000 0.432 126 K N 1.119 121.611 120.400 0.153 0.000 2.063 126 K HA -0.040 4.259 4.320 -0.035 0.000 0.204 126 K C 2.182 178.904 176.600 0.202 0.000 1.039 126 K CA 1.137 57.530 56.287 0.177 0.000 0.957 126 K CB -0.345 32.232 32.500 0.128 0.000 0.764 126 K HN 0.239 nan 8.250 nan 0.000 0.447 127 G N 2.417 111.338 108.800 0.202 0.000 2.529 127 G HA2 -0.291 3.648 3.960 -0.035 0.000 0.219 127 G HA3 -0.291 3.648 3.960 -0.035 0.000 0.219 127 G C 1.457 176.488 174.900 0.218 0.000 1.177 127 G CA 1.051 46.215 45.100 0.105 0.000 0.773 127 G HN 0.229 nan 8.290 nan 0.000 0.573 128 L N 0.935 122.331 121.223 0.288 0.000 1.978 128 L HA -0.129 4.190 4.340 -0.035 0.000 0.218 128 L C 3.113 180.154 176.870 0.285 0.000 1.075 128 L CA 2.395 57.466 54.840 0.385 0.000 0.767 128 L CB -0.981 41.305 42.059 0.379 0.000 0.890 128 L HN 0.300 nan 8.230 nan 0.000 0.434 129 S N -1.087 114.798 115.700 0.308 0.000 2.402 129 S HA -0.181 4.268 4.470 -0.035 0.000 0.233 129 S C 2.009 176.652 174.600 0.072 0.000 1.030 129 S CA 1.408 59.689 58.200 0.136 0.000 1.003 129 S CB -0.375 62.983 63.200 0.263 0.000 0.813 129 S HN 0.400 nan 8.310 nan 0.000 0.477 130 I N 0.865 121.499 120.570 0.107 0.000 2.202 130 I HA -0.165 3.984 4.170 -0.035 0.000 0.242 130 I C 2.191 178.343 176.117 0.058 0.000 1.091 130 I CA 1.145 62.494 61.300 0.082 0.000 1.368 130 I CB -0.375 37.687 38.000 0.103 0.000 1.058 130 I HN 0.293 nan 8.210 nan 0.000 0.410 131 L N -0.146 121.091 121.223 0.023 0.000 2.093 131 L HA -0.185 4.134 4.340 -0.035 0.000 0.208 131 L C 2.503 179.475 176.870 0.170 0.000 1.085 131 L CA 0.726 55.593 54.840 0.046 0.000 0.755 131 L CB -0.409 41.521 42.059 -0.215 0.000 0.904 131 L HN 0.283 nan 8.230 nan 0.000 0.435 132 L N 0.491 121.761 121.223 0.079 0.000 2.217 132 L HA -0.135 4.184 4.340 -0.035 0.000 0.211 132 L C 2.181 179.025 176.870 -0.043 0.000 1.107 132 L CA 1.786 56.638 54.840 0.020 0.000 0.783 132 L CB -0.346 41.659 42.059 -0.089 0.000 0.919 132 L HN 0.387 nan 8.230 nan 0.000 0.442 133 R N -3.311 117.169 120.500 -0.033 0.000 2.425 133 R HA 0.253 4.572 4.340 -0.035 0.000 0.299 133 R C 0.860 177.149 176.300 -0.017 0.000 0.830 133 R CA 0.387 56.457 56.100 -0.050 0.000 1.052 133 R CB -0.817 29.429 30.300 -0.089 0.000 1.747 133 R HN 0.110 nan 8.270 nan 0.000 0.472 134 G N 0.895 109.704 108.800 0.014 0.000 2.570 134 G HA2 0.221 4.160 3.960 -0.035 0.000 0.276 134 G HA3 0.221 4.160 3.960 -0.035 0.000 0.276 134 G C -0.566 174.345 174.900 0.019 0.000 1.346 134 G CA 0.291 45.407 45.100 0.027 0.000 1.034 134 G HN 0.076 nan 8.290 nan 0.000 0.512 135 T N -2.355 112.212 114.554 0.021 0.000 2.944 135 T HA 0.278 4.607 4.350 -0.035 0.000 0.284 135 T C 1.735 176.440 174.700 0.008 0.000 1.010 135 T CA -0.141 61.963 62.100 0.006 0.000 1.025 135 T CB 1.346 70.216 68.868 0.004 0.000 1.079 135 T HN 0.215 nan 8.240 nan 0.000 0.516 136 V N 2.966 122.868 119.914 -0.020 0.000 2.277 136 V HA -0.234 3.865 4.120 -0.035 0.000 0.253 136 V C 2.911 179.014 176.094 0.015 0.000 1.067 136 V CA 2.026 64.301 62.300 -0.043 0.000 1.047 136 V CB -0.798 30.989 31.823 -0.059 0.000 0.649 136 V HN 0.822 nan 8.190 nan 0.000 0.447 137 Q N -0.096 119.720 119.800 0.026 0.000 2.012 137 Q HA -0.303 4.016 4.340 -0.035 0.000 0.211 137 Q C 2.275 178.328 176.000 0.088 0.000 1.009 137 Q CA 2.507 58.342 55.803 0.054 0.000 0.866 137 Q CB -0.499 28.258 28.738 0.032 0.000 0.945 137 Q HN 0.775 nan 8.270 nan 0.000 0.414 138 E N 0.357 120.604 120.200 0.079 0.000 2.209 138 E HA -0.177 4.152 4.350 -0.035 0.000 0.196 138 E C 2.051 178.757 176.600 0.176 0.000 0.993 138 E CA 0.951 57.419 56.400 0.112 0.000 0.819 138 E CB -0.023 29.733 29.700 0.094 0.000 0.745 138 E HN 0.280 nan 8.360 nan 0.000 0.477 139 K N 0.524 121.012 120.400 0.147 0.000 2.031 139 K HA -0.044 4.255 4.320 -0.035 0.000 0.205 139 K C 2.193 178.965 176.600 0.286 0.000 1.049 139 K CA 0.774 57.174 56.287 0.188 0.000 0.939 139 K CB -0.078 32.461 32.500 0.065 0.000 0.717 139 K HN 0.067 nan 8.250 nan 0.000 0.438 140 L N 1.191 122.568 121.223 0.257 0.000 2.042 140 L HA -0.241 4.078 4.340 -0.035 0.000 0.210 140 L C 1.846 178.965 176.870 0.416 0.000 1.076 140 L CA 1.481 56.580 54.840 0.432 0.000 0.749 140 L CB -0.634 41.650 42.059 0.375 0.000 0.893 140 L HN 0.290 nan 8.230 nan 0.000 0.432 141 N N -1.204 117.651 118.700 0.257 0.000 2.104 141 N HA -0.251 4.468 4.740 -0.035 0.000 0.190 141 N C 1.629 177.225 175.510 0.143 0.000 1.024 141 N CA 1.449 54.584 53.050 0.141 0.000 0.853 141 N CB -0.208 38.325 38.487 0.075 0.000 1.008 141 N HN 0.313 nan 8.380 nan 0.000 0.424 142 W N 1.658 123.001 121.300 0.071 0.000 2.379 142 W HA -0.035 4.603 4.660 -0.036 0.000 0.307 142 W C 2.470 179.002 176.519 0.021 0.000 1.200 142 W CA 1.623 58.985 57.345 0.029 0.000 1.297 142 W CB -0.349 29.148 29.460 0.062 0.000 1.140 142 W HN 0.018 nan 8.180 nan 0.000 0.507 143 A N -0.271 122.816 122.820 0.445 0.000 1.917 143 A HA -0.277 4.022 4.320 -0.035 0.000 0.219 143 A C 1.884 179.472 177.584 0.007 0.000 1.182 143 A CA 1.767 53.999 52.037 0.326 0.000 0.633 143 A CB -1.503 17.799 19.000 0.503 0.000 0.819 143 A HN 0.487 nan 8.150 nan 0.000 0.448 144 F N 1.281 121.042 119.950 -0.314 0.000 2.069 144 F HA -0.230 4.276 4.527 -0.035 0.000 0.298 144 F C 2.205 177.817 175.800 -0.313 0.000 1.113 144 F CA 2.087 59.717 58.000 -0.616 0.000 1.214 144 F CB -0.234 38.344 39.000 -0.703 0.000 0.978 144 F HN 0.355 nan 8.300 nan 0.000 0.474 145 N N 0.860 119.509 118.700 -0.086 0.000 2.430 145 N HA -0.190 4.529 4.740 -0.035 0.000 0.186 145 N C 1.885 177.192 175.510 -0.338 0.000 1.032 145 N CA 1.037 53.964 53.050 -0.205 0.000 0.893 145 N CB -0.212 38.024 38.487 -0.419 0.000 0.957 145 N HN 0.413 nan 8.380 nan 0.000 0.442 146 L N 0.320 121.298 121.223 -0.408 0.000 2.044 146 L HA -0.068 4.251 4.340 -0.035 0.000 0.205 146 L C 1.714 178.587 176.870 0.005 0.000 1.075 146 L CA 1.578 56.225 54.840 -0.321 0.000 0.747 146 L CB -1.017 40.853 42.059 -0.314 0.000 0.903 146 L HN 0.118 nan 8.230 nan 0.000 0.435 147 Y N -0.754 119.490 120.300 -0.094 0.000 2.263 147 Y HA -0.152 4.378 4.550 -0.033 0.000 0.292 147 Y C 1.214 176.994 175.900 -0.200 0.000 1.130 147 Y CA 0.815 58.823 58.100 -0.153 0.000 1.179 147 Y CB -0.186 38.099 38.460 -0.292 0.000 0.998 147 Y HN 0.246 nan 8.280 nan 0.000 0.532 148 D N 1.110 121.409 120.400 -0.168 0.000 2.941 148 D HA -0.012 4.608 4.640 -0.035 0.000 0.236 148 D C 1.145 177.480 176.300 0.057 0.000 1.147 148 D CA 0.172 54.124 54.000 -0.080 0.000 0.975 148 D CB -0.779 40.012 40.800 -0.016 0.000 1.162 148 D HN 0.282 nan 8.370 nan 0.000 0.444 149 I N 0.864 121.503 120.570 0.114 0.000 2.195 149 I HA -0.485 3.664 4.170 -0.035 0.000 0.232 149 I C 2.509 178.713 176.117 0.145 0.000 0.986 149 I CA 1.768 63.190 61.300 0.203 0.000 1.283 149 I CB -0.718 37.365 38.000 0.138 0.000 0.990 149 I HN 0.420 nan 8.210 nan 0.000 0.390 150 N N 1.664 120.419 118.700 0.092 0.000 2.258 150 N HA -0.278 4.441 4.740 -0.035 0.000 0.187 150 N C 0.455 175.972 175.510 0.012 0.000 1.012 150 N CA 1.468 54.553 53.050 0.059 0.000 0.870 150 N CB -0.241 38.270 38.487 0.039 0.000 0.977 150 N HN 0.414 nan 8.380 nan 0.000 0.434 151 K N -0.092 120.314 120.400 0.011 0.000 3.338 151 K HA -0.126 4.173 4.320 -0.035 0.000 0.292 151 K C -0.161 176.308 176.600 -0.219 0.000 1.268 151 K CA 1.181 57.404 56.287 -0.107 0.000 0.853 151 K CB -2.219 30.134 32.500 -0.245 0.000 1.342 151 K HN 0.683 nan 8.250 nan 0.000 0.501 152 D N -0.416 119.971 120.400 -0.022 0.000 2.347 152 D HA 0.132 4.751 4.640 -0.035 0.000 0.215 152 D C 1.230 177.571 176.300 0.067 0.000 0.976 152 D CA 1.056 55.081 54.000 0.043 0.000 0.884 152 D CB 0.143 41.043 40.800 0.168 0.000 0.915 152 D HN 0.485 nan 8.370 nan 0.000 0.526 153 G N -1.438 107.398 108.800 0.060 0.000 2.163 153 G HA2 -0.213 3.726 3.960 -0.035 0.000 0.213 153 G HA3 -0.213 3.726 3.960 -0.035 0.000 0.213 153 G C -0.323 174.491 174.900 -0.144 0.000 0.991 153 G CA 0.032 45.103 45.100 -0.048 0.000 0.653 153 G HN 0.362 nan 8.290 nan 0.000 0.518 154 Y N -0.995 119.454 120.300 0.248 0.000 2.665 154 Y HA 0.796 5.325 4.550 -0.035 0.000 0.336 154 Y C 0.433 176.436 175.900 0.171 0.000 1.085 154 Y CA -1.315 56.941 58.100 0.261 0.000 1.096 154 Y CB 1.571 40.121 38.460 0.150 0.000 1.301 154 Y HN 0.061 nan 8.280 nan 0.000 0.493 155 I N 1.422 122.200 120.570 0.347 0.000 2.500 155 I HA 0.279 4.428 4.170 -0.035 0.000 0.286 155 I C -0.949 175.365 176.117 0.327 0.000 1.063 155 I CA -0.730 60.681 61.300 0.185 0.000 1.062 155 I CB 1.951 39.966 38.000 0.026 0.000 1.223 155 I HN 0.619 nan 8.210 nan 0.000 0.435 156 T N 1.082 115.722 114.554 0.143 0.000 2.837 156 T HA 0.250 4.579 4.350 -0.035 0.000 0.285 156 T C 0.870 175.376 174.700 -0.323 0.000 0.984 156 T CA -0.811 61.285 62.100 -0.006 0.000 1.049 156 T CB 2.081 70.919 68.868 -0.050 0.000 0.947 156 T HN 0.685 nan 8.240 nan 0.000 0.472 157 K N 0.880 120.676 120.400 -1.006 0.000 2.374 157 K HA -0.258 4.042 4.320 -0.035 0.000 0.202 157 K C 1.813 178.099 176.600 -0.524 0.000 1.044 157 K CA 1.777 57.285 56.287 -1.299 0.000 0.933 157 K CB -0.022 31.686 32.500 -1.320 0.000 0.745 157 K HN 0.737 nan 8.250 nan 0.000 0.474 158 E N 0.521 120.520 120.200 -0.335 0.000 2.102 158 E HA -0.062 4.268 4.350 -0.035 0.000 0.190 158 E C 1.357 177.858 176.600 -0.165 0.000 0.971 158 E CA 1.115 57.391 56.400 -0.206 0.000 0.821 158 E CB 0.143 29.752 29.700 -0.151 0.000 0.777 158 E HN 0.341 nan 8.360 nan 0.000 0.460 159 E N -0.247 119.867 120.200 -0.143 0.000 2.153 159 E HA -0.173 4.156 4.350 -0.035 0.000 0.194 159 E C 1.892 178.424 176.600 -0.113 0.000 0.988 159 E CA 1.159 57.490 56.400 -0.116 0.000 0.811 159 E CB -0.096 29.571 29.700 -0.055 0.000 0.746 159 E HN 0.312 nan 8.360 nan 0.000 0.466 160 M N 0.206 119.741 119.600 -0.108 0.000 2.349 160 M HA -0.032 4.427 4.480 -0.035 0.000 0.266 160 M C 1.965 178.211 176.300 -0.090 0.000 1.076 160 M CA 0.781 56.032 55.300 -0.081 0.000 1.126 160 M CB 0.294 32.794 32.600 -0.167 0.000 1.392 160 M HN 0.149 nan 8.290 nan 0.000 0.440 161 L N -0.307 120.833 121.223 -0.138 0.000 2.418 161 L HA -0.109 4.210 4.340 -0.035 0.000 0.218 161 L C 1.450 178.247 176.870 -0.122 0.000 1.125 161 L CA 0.771 55.534 54.840 -0.129 0.000 0.835 161 L CB -0.263 41.710 42.059 -0.144 0.000 0.953 161 L HN 0.242 nan 8.230 nan 0.000 0.454 162 D N 0.007 120.324 120.400 -0.139 0.000 2.110 162 D HA -0.129 4.490 4.640 -0.035 0.000 0.202 162 D C 2.192 178.377 176.300 -0.192 0.000 0.975 162 D CA 1.054 54.971 54.000 -0.138 0.000 0.839 162 D CB 0.131 40.825 40.800 -0.178 0.000 0.996 162 D HN 0.191 nan 8.370 nan 0.000 0.464 163 I N 1.183 121.565 120.570 -0.313 0.000 2.118 163 I HA -0.262 3.887 4.170 -0.035 0.000 0.241 163 I C 2.510 178.576 176.117 -0.086 0.000 1.070 163 I CA 0.934 62.049 61.300 -0.309 0.000 1.327 163 I CB -1.225 36.670 38.000 -0.174 0.000 1.034 163 I HN 0.006 nan 8.210 nan 0.000 0.405 164 M N 0.457 120.033 119.600 -0.039 0.000 2.103 164 M HA -0.274 4.185 4.480 -0.035 0.000 0.255 164 M C 2.254 178.506 176.300 -0.080 0.000 1.074 164 M CA 1.904 57.186 55.300 -0.030 0.000 1.090 164 M CB -0.582 31.961 32.600 -0.095 0.000 1.325 164 M HN 0.151 nan 8.290 nan 0.000 0.403 165 K N -1.150 119.167 120.400 -0.139 0.000 2.025 165 K HA -0.062 4.238 4.320 -0.035 0.000 0.207 165 K C 1.817 178.241 176.600 -0.293 0.000 1.049 165 K CA 1.298 57.499 56.287 -0.142 0.000 0.933 165 K CB -0.275 32.194 32.500 -0.050 0.000 0.714 165 K HN 0.368 nan 8.250 nan 0.000 0.438 166 A N 1.056 123.604 122.820 -0.454 0.000 2.093 166 A HA -0.191 4.108 4.320 -0.035 0.000 0.222 166 A C 1.930 179.271 177.584 -0.406 0.000 1.162 166 A CA 1.481 52.978 52.037 -0.899 0.000 0.655 166 A CB -0.485 18.401 19.000 -0.190 0.000 0.805 166 A HN 0.361 nan 8.150 nan 0.000 0.461 167 I N -3.203 117.306 120.570 -0.101 0.000 2.729 167 I HA -0.061 4.088 4.170 -0.035 0.000 0.256 167 I C 2.083 178.273 176.117 0.122 0.000 1.115 167 I CA 0.496 61.828 61.300 0.052 0.000 1.446 167 I CB -0.242 37.833 38.000 0.125 0.000 1.176 167 I HN 0.302 nan 8.210 nan 0.000 0.446 168 Y N 1.687 121.957 120.300 -0.050 0.000 2.241 168 Y HA -0.303 4.226 4.550 -0.035 0.000 0.286 168 Y C 2.330 178.237 175.900 0.011 0.000 1.166 168 Y CA 1.260 59.358 58.100 -0.003 0.000 1.203 168 Y CB -0.631 37.837 38.460 0.014 0.000 0.977 168 Y HN 0.259 nan 8.280 nan 0.000 0.529 169 D N -0.811 119.670 120.400 0.134 0.000 2.103 169 D HA -0.182 4.438 4.640 -0.035 0.000 0.199 169 D C 2.362 178.759 176.300 0.162 0.000 0.978 169 D CA 0.968 55.051 54.000 0.139 0.000 0.829 169 D CB -0.429 40.458 40.800 0.145 0.000 0.981 169 D HN 0.315 nan 8.370 nan 0.000 0.464 170 M N 0.259 119.938 119.600 0.131 0.000 2.110 170 M HA -0.227 4.233 4.480 -0.035 0.000 0.257 170 M C 1.829 178.252 176.300 0.205 0.000 1.071 170 M CA 1.468 56.876 55.300 0.180 0.000 1.096 170 M CB 0.005 32.638 32.600 0.056 0.000 1.300 170 M HN -0.047 nan 8.290 nan 0.000 0.411 171 M N -0.695 118.968 119.600 0.105 0.000 3.121 171 M HA 0.121 4.580 4.480 -0.035 0.000 0.266 171 M C 1.093 177.439 176.300 0.077 0.000 1.295 171 M CA 1.272 56.618 55.300 0.077 0.000 1.055 171 M CB -0.737 31.852 32.600 -0.018 0.000 0.940 171 M HN 0.388 nan 8.290 nan 0.000 0.591 185 R N 0.107 120.444 120.500 -0.272 0.000 2.303 185 R HA 0.029 4.348 4.340 -0.035 0.000 0.058 185 R C 1.385 177.585 176.300 -0.167 0.000 0.827 185 R CA 1.131 57.109 56.100 -0.202 0.000 2.966 185 R CB -0.386 29.823 30.300 -0.151 0.000 1.253 185 R HN 0.097 nan 8.270 nan 0.000 0.527 186 Q N 0.040 119.705 119.800 -0.225 0.000 2.297 186 Q HA -0.087 4.232 4.340 -0.035 0.000 0.204 186 Q C 0.819 176.733 176.000 -0.142 0.000 0.962 186 Q CA 1.154 56.841 55.803 -0.193 0.000 0.879 186 Q CB -0.177 28.430 28.738 -0.217 0.000 0.947 186 Q HN 0.457 nan 8.270 nan 0.000 0.462 187 H N 0.776 119.857 119.070 0.018 0.000 2.421 187 H HA -0.042 4.494 4.556 -0.035 0.000 0.298 187 H C 2.313 177.705 175.328 0.107 0.000 1.087 187 H CA 1.368 57.464 56.048 0.079 0.000 1.330 187 H CB -0.087 29.738 29.762 0.104 0.000 1.388 187 H HN 0.136 nan 8.280 nan 0.000 0.526 188 V N 1.324 121.320 119.914 0.137 0.000 2.282 188 V HA -0.274 3.826 4.120 -0.035 0.000 0.249 188 V C 2.373 178.565 176.094 0.163 0.000 1.057 188 V CA 2.012 64.371 62.300 0.099 0.000 1.032 188 V CB -0.425 31.381 31.823 -0.028 0.000 0.645 188 V HN 0.282 nan 8.190 nan 0.000 0.447 189 E N 0.032 120.291 120.200 0.099 0.000 2.021 189 E HA -0.239 4.090 4.350 -0.035 0.000 0.200 189 E C 2.460 179.176 176.600 0.195 0.000 1.015 189 E CA 2.141 58.614 56.400 0.121 0.000 0.824 189 E CB -0.851 28.882 29.700 0.054 0.000 0.762 189 E HN 0.572 nan 8.360 nan 0.000 0.454 190 T N -1.027 113.628 114.554 0.169 0.000 2.803 190 T HA -0.185 4.144 4.350 -0.035 0.000 0.269 190 T C 1.623 176.423 174.700 0.167 0.000 1.052 190 T CA 1.277 63.467 62.100 0.151 0.000 1.136 190 T CB -0.391 68.562 68.868 0.141 0.000 0.864 190 T HN 0.168 nan 8.240 nan 0.000 0.467 191 F N 0.243 120.258 119.950 0.107 0.000 2.187 191 F HA 0.168 4.674 4.527 -0.034 0.000 0.295 191 F C 1.688 177.533 175.800 0.074 0.000 1.091 191 F CA 0.611 58.659 58.000 0.079 0.000 1.308 191 F CB -0.626 38.426 39.000 0.087 0.000 1.030 191 F HN 0.264 nan 8.300 nan 0.000 0.487 192 F N 1.019 121.129 119.950 0.265 0.000 2.171 192 F HA -0.195 4.311 4.527 -0.035 0.000 0.300 192 F C 2.330 178.174 175.800 0.073 0.000 1.090 192 F CA 1.430 59.518 58.000 0.146 0.000 1.293 192 F CB -0.451 38.589 39.000 0.067 0.000 1.013 192 F HN -0.043 nan 8.300 nan 0.000 0.486 193 Q N 0.595 120.489 119.800 0.157 0.000 2.226 193 Q HA -0.173 4.147 4.340 -0.035 0.000 0.204 193 Q C 2.039 177.994 176.000 -0.076 0.000 0.975 193 Q CA 1.297 57.122 55.803 0.036 0.000 0.866 193 Q CB -0.407 28.375 28.738 0.074 0.000 0.915 193 Q HN 0.504 nan 8.270 nan 0.000 0.440 194 K N -0.292 120.039 120.400 -0.116 0.000 2.062 194 K HA 0.018 4.318 4.320 -0.035 0.000 0.205 194 K C 2.123 178.604 176.600 -0.198 0.000 1.051 194 K CA 0.863 57.037 56.287 -0.188 0.000 0.941 194 K CB 0.040 32.344 32.500 -0.327 0.000 0.719 194 K HN 0.141 nan 8.250 nan 0.000 0.440 195 M N 0.908 120.377 119.600 -0.219 0.000 2.160 195 M HA -0.056 4.403 4.480 -0.035 0.000 0.264 195 M C 0.606 176.767 176.300 -0.231 0.000 1.073 195 M CA 0.969 56.154 55.300 -0.191 0.000 1.142 195 M CB -0.871 31.659 32.600 -0.116 0.000 1.358 195 M HN -0.027 nan 8.290 nan 0.000 0.422 196 D N 2.558 122.706 120.400 -0.420 0.000 2.441 196 D HA 0.021 4.640 4.640 -0.035 0.000 0.243 196 D C 1.019 177.233 176.300 -0.143 0.000 1.257 196 D CA 0.283 54.077 54.000 -0.343 0.000 1.027 196 D CB 0.484 40.986 40.800 -0.497 0.000 1.084 196 D HN 0.203 nan 8.370 nan 0.000 0.514 197 K N 3.220 123.568 120.400 -0.086 0.000 1.975 197 K HA -0.138 4.161 4.320 -0.035 0.000 0.210 197 K C 1.350 177.937 176.600 -0.022 0.000 1.041 197 K CA 1.090 57.349 56.287 -0.047 0.000 0.942 197 K CB -0.120 32.361 32.500 -0.033 0.000 0.729 197 K HN 0.531 nan 8.250 nan 0.000 0.439 198 N N 1.392 120.088 118.700 -0.005 0.000 2.696 198 N HA -0.124 4.595 4.740 -0.035 0.000 0.196 198 N C -0.848 174.673 175.510 0.017 0.000 1.220 198 N CA 0.252 53.309 53.050 0.010 0.000 0.940 198 N CB -0.315 38.186 38.487 0.024 0.000 0.999 198 N HN 0.144 nan 8.380 nan 0.000 0.447 199 K N 0.775 121.182 120.400 0.011 0.000 4.444 199 K HA -0.201 4.098 4.320 -0.035 0.000 0.281 199 K C -0.608 176.024 176.600 0.053 0.000 0.817 199 K CA 1.018 57.325 56.287 0.033 0.000 0.793 199 K CB -0.683 31.834 32.500 0.028 0.000 1.784 199 K HN 0.693 nan 8.250 nan 0.000 0.424 200 D N -1.464 118.979 120.400 0.073 0.000 2.502 200 D HA 0.164 4.783 4.640 -0.035 0.000 0.232 200 D C 1.051 177.414 176.300 0.105 0.000 1.137 200 D CA 0.328 54.371 54.000 0.072 0.000 0.827 200 D CB 0.707 41.539 40.800 0.052 0.000 1.141 200 D HN 0.369 nan 8.370 nan 0.000 0.517 201 G N -0.149 108.771 108.800 0.200 0.000 2.211 201 G HA2 -0.035 3.904 3.960 -0.035 0.000 0.201 201 G HA3 -0.035 3.904 3.960 -0.035 0.000 0.201 201 G C 0.018 175.141 174.900 0.372 0.000 0.997 201 G CA 0.021 45.286 45.100 0.274 0.000 0.652 201 G HN 1.039 nan 8.290 nan 0.000 0.500 202 V N -1.947 118.144 119.914 0.296 0.000 2.925 202 V HA 0.922 5.021 4.120 -0.035 0.000 0.311 202 V C -0.249 176.000 176.094 0.259 0.000 1.104 202 V CA -1.255 61.234 62.300 0.315 0.000 0.954 202 V CB 2.240 34.155 31.823 0.155 0.000 1.022 202 V HN 0.657 nan 8.190 nan 0.000 0.427 203 V N 2.838 122.932 119.914 0.299 0.000 2.487 203 V HA 0.674 4.773 4.120 -0.035 0.000 0.298 203 V C 0.551 176.884 176.094 0.398 0.000 1.028 203 V CA 0.076 62.514 62.300 0.229 0.000 0.860 203 V CB 1.764 33.651 31.823 0.107 0.000 0.991 203 V HN 1.194 nan 8.190 nan 0.000 0.427 204 T N 1.416 116.133 114.554 0.272 0.000 2.934 204 T HA 0.485 4.814 4.350 -0.035 0.000 0.283 204 T C 1.129 175.825 174.700 -0.006 0.000 1.005 204 T CA -0.457 61.699 62.100 0.093 0.000 1.041 204 T CB 1.746 70.599 68.868 -0.026 0.000 1.042 204 T HN 0.377 nan 8.240 nan 0.000 0.505 205 I N 1.075 121.326 120.570 -0.531 0.000 2.113 205 I HA -0.227 3.922 4.170 -0.035 0.000 0.242 205 I C 1.731 177.760 176.117 -0.147 0.000 1.064 205 I CA 1.911 62.758 61.300 -0.755 0.000 1.320 205 I CB -0.681 36.836 38.000 -0.805 0.000 1.028 205 I HN 0.703 nan 8.210 nan 0.000 0.406 206 D N 0.576 120.908 120.400 -0.113 0.000 2.126 206 D HA -0.240 4.379 4.640 -0.035 0.000 0.190 206 D C 2.173 178.498 176.300 0.041 0.000 1.001 206 D CA 1.783 55.768 54.000 -0.025 0.000 0.841 206 D CB -0.412 40.367 40.800 -0.035 0.000 0.949 206 D HN 0.556 nan 8.370 nan 0.000 0.446 207 E N -0.592 119.646 120.200 0.064 0.000 2.097 207 E HA -0.190 4.139 4.350 -0.035 0.000 0.196 207 E C 2.001 178.686 176.600 0.140 0.000 1.000 207 E CA 0.523 56.974 56.400 0.085 0.000 0.804 207 E CB -0.227 29.528 29.700 0.093 0.000 0.740 207 E HN 0.241 nan 8.360 nan 0.000 0.454 208 F N 1.771 121.779 119.950 0.096 0.000 2.026 208 F HA -0.221 4.286 4.527 -0.035 0.000 0.296 208 F C 2.353 178.218 175.800 0.109 0.000 1.133 208 F CA 1.957 60.065 58.000 0.179 0.000 1.188 208 F CB -0.428 38.834 39.000 0.437 0.000 0.968 208 F HN -0.008 nan 8.300 nan 0.000 0.476 209 I N -0.802 119.920 120.570 0.253 0.000 2.700 209 I HA -0.206 3.944 4.170 -0.035 0.000 0.261 209 I C 2.086 178.193 176.117 -0.016 0.000 1.219 209 I CA 1.897 63.249 61.300 0.087 0.000 1.463 209 I CB -0.606 37.474 38.000 0.134 0.000 1.092 209 I HN 0.458 nan 8.210 nan 0.000 0.452 210 E N 0.945 121.138 120.200 -0.013 0.000 2.112 210 E HA -0.131 4.198 4.350 -0.035 0.000 0.190 210 E C 2.141 178.697 176.600 -0.074 0.000 0.979 210 E CA 1.174 57.552 56.400 -0.035 0.000 0.814 210 E CB 0.120 29.808 29.700 -0.020 0.000 0.762 210 E HN 0.615 nan 8.360 nan 0.000 0.460 211 S N 0.070 115.705 115.700 -0.109 0.000 2.355 211 S HA -0.159 4.290 4.470 -0.035 0.000 0.222 211 S C 2.146 176.634 174.600 -0.186 0.000 1.031 211 S CA 1.114 59.223 58.200 -0.152 0.000 0.993 211 S CB -0.346 62.741 63.200 -0.188 0.000 0.859 211 S HN 0.452 nan 8.310 nan 0.000 0.453 212 C N 1.750 120.903 119.300 -0.246 0.000 2.429 212 C HA -0.072 4.367 4.460 -0.035 0.000 0.277 212 C C 2.787 177.700 174.990 -0.128 0.000 1.262 212 C CA 0.491 59.376 59.018 -0.221 0.000 1.733 212 C CB -1.376 26.192 27.740 -0.286 0.000 2.010 212 C HN 0.610 nan 8.230 nan 0.000 0.483 213 Q N 0.878 120.618 119.800 -0.100 0.000 2.224 213 Q HA -0.165 4.154 4.340 -0.035 0.000 0.203 213 Q C 2.042 178.005 176.000 -0.061 0.000 0.970 213 Q CA 1.326 57.090 55.803 -0.065 0.000 0.865 213 Q CB -0.117 28.595 28.738 -0.045 0.000 0.922 213 Q HN 0.808 nan 8.270 nan 0.000 0.445 214 K N 0.131 120.488 120.400 -0.071 0.000 2.404 214 K HA 0.053 4.353 4.320 -0.035 0.000 0.194 214 K C -0.052 176.506 176.600 -0.069 0.000 1.023 214 K CA 0.102 56.352 56.287 -0.062 0.000 1.094 214 K CB 0.455 32.919 32.500 -0.059 0.000 0.841 214 K HN -0.165 nan 8.250 nan 0.000 0.523 215 D N 2.051 122.400 120.400 -0.084 0.000 2.396 215 D HA -0.000 4.619 4.640 -0.035 0.000 0.225 215 D C 0.670 176.935 176.300 -0.059 0.000 1.121 215 D CA -0.175 53.774 54.000 -0.086 0.000 0.853 215 D CB 1.545 42.270 40.800 -0.124 0.000 1.043 215 D HN 0.205 nan 8.370 nan 0.000 0.500 216 E N 3.833 124.006 120.200 -0.045 0.000 2.114 216 E HA -0.283 4.046 4.350 -0.035 0.000 0.199 216 E C 1.313 177.902 176.600 -0.018 0.000 1.008 216 E CA 1.493 57.876 56.400 -0.028 0.000 0.810 216 E CB -0.074 29.613 29.700 -0.022 0.000 0.739 216 E HN 0.515 nan 8.360 nan 0.000 0.456 217 N N 0.046 118.735 118.700 -0.017 0.000 2.106 217 N HA -0.109 4.610 4.740 -0.035 0.000 0.188 217 N C 1.983 177.503 175.510 0.018 0.000 1.029 217 N CA 1.569 54.621 53.050 0.003 0.000 0.848 217 N CB -0.164 38.326 38.487 0.004 0.000 1.007 217 N HN 0.306 nan 8.380 nan 0.000 0.423 218 I N 0.709 121.281 120.570 0.003 0.000 2.286 218 I HA -0.246 3.903 4.170 -0.035 0.000 0.248 218 I C 2.334 178.446 176.117 -0.009 0.000 1.115 218 I CA 0.615 61.928 61.300 0.021 0.000 1.392 218 I CB -0.113 37.883 38.000 -0.006 0.000 1.065 218 I HN 0.169 nan 8.210 nan 0.000 0.418 219 M N 0.106 119.690 119.600 -0.027 0.000 2.074 219 M HA -0.136 4.323 4.480 -0.035 0.000 0.259 219 M C 2.392 178.680 176.300 -0.019 0.000 1.079 219 M CA 1.661 56.940 55.300 -0.036 0.000 1.119 219 M CB -1.237 31.342 32.600 -0.035 0.000 1.297 219 M HN 0.098 nan 8.290 nan 0.000 0.416 220 R N 0.190 120.689 120.500 -0.002 0.000 2.154 220 R HA -0.098 4.221 4.340 -0.035 0.000 0.248 220 R C 2.300 178.622 176.300 0.037 0.000 1.155 220 R CA 1.372 57.479 56.100 0.013 0.000 0.979 220 R CB -1.247 29.062 30.300 0.017 0.000 0.869 220 R HN 0.415 nan 8.270 nan 0.000 0.452 221 S N 0.662 116.394 115.700 0.053 0.000 2.335 221 S HA -0.034 4.416 4.470 -0.035 0.000 0.217 221 S C 2.009 176.679 174.600 0.116 0.000 1.032 221 S CA 1.205 59.472 58.200 0.112 0.000 0.985 221 S CB -0.123 63.168 63.200 0.152 0.000 0.896 221 S HN 0.261 nan 8.310 nan 0.000 0.445 222 M N 1.244 120.828 119.600 -0.027 0.000 2.279 222 M HA -0.166 4.294 4.480 -0.035 0.000 0.264 222 M C 2.345 178.603 176.300 -0.071 0.000 1.062 222 M CA 1.203 56.354 55.300 -0.249 0.000 1.099 222 M CB -0.477 31.860 32.600 -0.437 0.000 1.394 222 M HN 0.357 nan 8.290 nan 0.000 0.426 223 Q N 0.336 120.120 119.800 -0.025 0.000 2.020 223 Q HA -0.196 4.123 4.340 -0.035 0.000 0.202 223 Q C 2.124 178.135 176.000 0.019 0.000 0.982 223 Q CA 1.373 57.169 55.803 -0.012 0.000 0.838 223 Q CB -0.290 28.442 28.738 -0.009 0.000 0.899 223 Q HN 0.373 nan 8.270 nan 0.000 0.423 224 L N 0.109 121.367 121.223 0.059 0.000 2.079 224 L HA -0.182 4.137 4.340 -0.035 0.000 0.210 224 L C 1.999 178.927 176.870 0.097 0.000 1.081 224 L CA 1.633 56.517 54.840 0.073 0.000 0.752 224 L CB -0.496 41.623 42.059 0.100 0.000 0.896 224 L HN 0.207 nan 8.230 nan 0.000 0.433 225 F N 1.281 121.268 119.950 0.062 0.000 2.206 225 F HA -0.104 4.402 4.527 -0.036 0.000 0.298 225 F C 1.714 177.545 175.800 0.051 0.000 1.090 225 F CA 1.115 59.178 58.000 0.105 0.000 1.323 225 F CB -0.175 39.000 39.000 0.292 0.000 1.028 225 F HN 0.419 nan 8.300 nan 0.000 0.492 226 E N -0.188 119.907 120.200 -0.175 0.000 2.427 226 E HA 0.206 4.535 4.350 -0.035 0.000 0.259 226 E C -0.259 176.233 176.600 -0.179 0.000 1.267 226 E CA -0.235 56.001 56.400 -0.273 0.000 1.425 226 E CB -0.412 29.229 29.700 -0.099 0.000 1.482 226 E HN 0.251 nan 8.360 nan 0.000 0.460 227 N N 0.563 119.145 118.700 -0.198 0.000 1.893 227 N HA -0.004 4.715 4.740 -0.035 0.000 0.232 227 N C 1.076 176.505 175.510 -0.133 0.000 1.392 227 N CA 0.220 53.196 53.050 -0.123 0.000 0.801 227 N CB 0.837 39.280 38.487 -0.075 0.000 1.084 227 N HN 0.154 nan 8.380 nan 0.000 0.479 228 V N 3.545 123.342 119.914 -0.194 0.000 2.515 228 V HA -0.068 4.032 4.120 -0.035 0.000 0.250 228 V C 1.740 177.746 176.094 -0.146 0.000 1.058 228 V CA 0.711 62.913 62.300 -0.164 0.000 1.064 228 V CB -0.821 30.882 31.823 -0.199 0.000 0.675 228 V HN 0.325 nan 8.190 nan 0.000 0.461 229 I N 0.000 120.466 120.570 -0.174 0.000 2.984 229 I HA 0.000 4.149 4.170 -0.035 0.000 0.288 229 I CA 0.000 61.222 61.300 -0.131 0.000 1.566 229 I CB 0.000 37.929 38.000 -0.119 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494