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 2hnl_1_A DATA FIRST_RESID 24 DATA SEQUENCE QMEKYTLTYF NGRGRAEVIR LLFALANVSY EDNRITRDEW KYLKPRTPFG DATA SEQUENCE HVPMLNVSGN VLGESHAIEL LLGGRFGLLG TNDWEEAKIM AVVLNIDELF DATA SEQUENCE QKLIPWTHEK NTTKKAELFR NLSESDVMPF LGRYEKFLKE STTGHIVGNK DATA SEQUENCE VSVADLTVFN MLMTLDDEVK LEEYPQLASF VNKIGQMPGI KEWIKKRPKT DATA SEQUENCE YF 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 176.002 176.000 0.003 0.000 1.003 24 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 24 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 25 M N 1.317 120.923 119.600 0.011 0.000 2.245 25 M HA 0.130 4.611 4.480 0.001 0.000 0.335 25 M C 0.542 176.823 176.300 -0.031 0.000 1.155 25 M CA 0.244 55.554 55.300 0.018 0.000 1.055 25 M CB -0.083 32.541 32.600 0.039 0.000 1.670 25 M HN 0.891 nan 8.290 nan 0.000 0.447 26 E N 1.846 122.001 120.200 -0.074 0.000 2.413 26 E HA -0.007 4.344 4.350 0.001 0.000 0.263 26 E C -0.031 176.394 176.600 -0.292 0.000 1.015 26 E CA 0.299 56.552 56.400 -0.244 0.000 0.916 26 E CB 0.643 30.084 29.700 -0.431 0.000 0.947 26 E HN 0.268 nan 8.360 nan 0.000 0.440 27 K N 3.887 124.129 120.400 -0.264 0.000 2.262 27 K HA 0.135 4.456 4.320 0.001 0.000 0.282 27 K C -1.450 175.014 176.600 -0.226 0.000 1.066 27 K CA -0.280 55.910 56.287 -0.162 0.000 0.901 27 K CB 0.379 32.834 32.500 -0.076 0.000 1.089 27 K HN 0.457 nan 8.250 nan 0.000 0.476 28 Y N 1.764 122.106 120.300 0.071 0.000 2.341 28 Y HA 0.233 4.783 4.550 0.001 0.000 0.337 28 Y C 0.078 176.015 175.900 0.062 0.000 1.014 28 Y CA -0.591 57.566 58.100 0.094 0.000 1.111 28 Y CB 2.260 40.802 38.460 0.137 0.000 1.194 28 Y HN 0.406 nan 8.280 nan 0.000 0.462 29 T N 5.255 119.956 114.554 0.245 0.000 2.840 29 T HA 0.342 4.692 4.350 0.001 0.000 0.287 29 T C -0.991 173.838 174.700 0.215 0.000 0.991 29 T CA -0.630 61.582 62.100 0.188 0.000 0.964 29 T CB 0.735 69.675 68.868 0.120 0.000 0.954 29 T HN 0.421 nan 8.240 nan 0.000 0.438 30 L N 3.468 124.839 121.223 0.247 0.000 2.295 30 L HA 0.583 4.923 4.340 0.001 0.000 0.285 30 L C -0.506 176.477 176.870 0.188 0.000 1.035 30 L CA -0.338 54.632 54.840 0.216 0.000 0.806 30 L CB 1.365 43.563 42.059 0.232 0.000 1.214 30 L HN 0.615 nan 8.230 nan 0.000 0.426 31 T N 4.295 118.940 114.554 0.150 0.000 2.792 31 T HA 0.542 4.893 4.350 0.001 0.000 0.280 31 T C -1.330 173.438 174.700 0.114 0.000 0.990 31 T CA -0.218 61.954 62.100 0.120 0.000 0.960 31 T CB 1.238 70.166 68.868 0.099 0.000 0.939 31 T HN 0.508 nan 8.240 nan 0.000 0.439 32 Y N 1.653 121.892 120.300 -0.103 0.000 2.725 32 Y HA 0.560 5.111 4.550 0.001 0.000 0.333 32 Y C -1.179 174.579 175.900 -0.236 0.000 1.242 32 Y CA -2.094 55.855 58.100 -0.251 0.000 1.059 32 Y CB 0.937 39.351 38.460 -0.076 0.000 1.306 32 Y HN 0.619 nan 8.280 nan 0.000 0.454 33 F N 1.331 120.915 119.950 -0.610 0.000 2.527 33 F HA 0.079 4.607 4.527 0.002 0.000 0.316 33 F C 0.945 176.808 175.800 0.106 0.000 1.258 33 F CA -0.036 57.812 58.000 -0.252 0.000 1.314 33 F CB 0.221 39.018 39.000 -0.339 0.000 1.200 33 F HN 0.458 nan 8.300 nan 0.000 0.577 34 N N 0.779 119.690 118.700 0.351 0.000 2.671 34 N HA 0.372 5.113 4.740 0.001 0.000 0.274 34 N C -0.513 175.172 175.510 0.292 0.000 1.188 34 N CA 0.201 53.413 53.050 0.270 0.000 1.065 34 N CB -0.359 38.227 38.487 0.165 0.000 1.415 34 N HN 0.775 nan 8.380 nan 0.000 0.511 35 G N 1.533 110.582 108.800 0.416 0.000 2.466 35 G HA2 0.194 4.155 3.960 0.001 0.000 0.291 35 G HA3 0.194 4.155 3.960 0.001 0.000 0.291 35 G C 0.178 175.365 174.900 0.479 0.000 1.460 35 G CA -0.688 44.664 45.100 0.421 0.000 0.791 35 G HN 0.349 nan 8.290 nan 0.000 0.505 36 R N -0.206 120.518 120.500 0.374 0.000 2.054 36 R HA 0.329 4.670 4.340 0.001 0.000 0.223 36 R C 2.184 178.635 176.300 0.251 0.000 1.176 36 R CA 1.439 57.703 56.100 0.274 0.000 0.934 36 R CB -0.853 29.570 30.300 0.205 0.000 0.828 36 R HN 1.383 nan 8.270 nan 0.000 0.441 37 G N 0.860 109.900 108.800 0.401 0.000 2.652 37 G HA2 -0.404 3.557 3.960 0.001 0.000 0.318 37 G HA3 -0.404 3.557 3.960 0.001 0.000 0.318 37 G C 0.471 175.405 174.900 0.057 0.000 1.295 37 G CA 0.840 46.228 45.100 0.480 0.000 0.999 37 G HN 0.428 nan 8.290 nan 0.000 0.548 38 R N 0.992 121.348 120.500 -0.240 0.000 2.313 38 R HA 0.372 4.713 4.340 0.001 0.000 0.199 38 R C 2.496 178.433 176.300 -0.605 0.000 0.958 38 R CA 0.884 56.651 56.100 -0.556 0.000 1.047 38 R CB -0.068 29.980 30.300 -0.421 0.000 0.955 38 R HN 0.540 nan 8.270 nan 0.000 0.481 39 A N 0.316 122.649 122.820 -0.812 0.000 2.169 39 A HA -0.010 4.311 4.320 0.001 0.000 0.210 39 A C 1.761 179.194 177.584 -0.252 0.000 1.168 39 A CA 0.257 51.939 52.037 -0.592 0.000 0.813 39 A CB 0.223 18.761 19.000 -0.770 0.000 0.861 39 A HN 0.073 nan 8.150 nan 0.000 0.481 40 E N 0.123 120.239 120.200 -0.140 0.000 2.152 40 E HA -0.081 4.270 4.350 0.001 0.000 0.192 40 E C 1.722 178.336 176.600 0.023 0.000 0.983 40 E CA 1.334 57.756 56.400 0.037 0.000 0.818 40 E CB -0.277 29.498 29.700 0.126 0.000 0.758 40 E HN 0.240 nan 8.360 nan 0.000 0.467 41 V N 0.554 120.447 119.914 -0.035 0.000 2.407 41 V HA -0.239 3.881 4.120 0.001 0.000 0.248 41 V C 2.245 178.271 176.094 -0.114 0.000 1.055 41 V CA 1.645 63.926 62.300 -0.031 0.000 1.049 41 V CB -0.411 31.395 31.823 -0.028 0.000 0.662 41 V HN 0.299 nan 8.190 nan 0.000 0.455 42 I N -0.415 120.047 120.570 -0.180 0.000 2.226 42 I HA -0.238 3.933 4.170 0.001 0.000 0.245 42 I C 2.722 178.666 176.117 -0.288 0.000 1.100 42 I CA 1.597 62.729 61.300 -0.280 0.000 1.374 42 I CB -0.421 37.421 38.000 -0.264 0.000 1.057 42 I HN 0.195 nan 8.210 nan 0.000 0.413 43 R N 0.444 120.826 120.500 -0.196 0.000 2.120 43 R HA -0.111 4.230 4.340 0.001 0.000 0.234 43 R C 2.281 178.348 176.300 -0.388 0.000 1.123 43 R CA 1.155 57.080 56.100 -0.291 0.000 0.975 43 R CB -0.392 29.806 30.300 -0.169 0.000 0.866 43 R HN 0.372 nan 8.270 nan 0.000 0.446 44 L N 0.527 121.646 121.223 -0.174 0.000 2.093 44 L HA -0.160 4.181 4.340 0.001 0.000 0.208 44 L C 2.305 179.108 176.870 -0.112 0.000 1.085 44 L CA 1.032 55.821 54.840 -0.086 0.000 0.755 44 L CB -0.392 41.719 42.059 0.087 0.000 0.904 44 L HN 0.166 nan 8.230 nan 0.000 0.435 45 L N -1.461 119.671 121.223 -0.151 0.000 2.046 45 L HA -0.213 4.128 4.340 0.001 0.000 0.208 45 L C 2.520 179.324 176.870 -0.110 0.000 1.077 45 L CA 1.327 56.098 54.840 -0.115 0.000 0.747 45 L CB -0.554 41.387 42.059 -0.195 0.000 0.896 45 L HN 0.100 nan 8.230 nan 0.000 0.432 46 F N 0.102 119.946 119.950 -0.178 0.000 2.134 46 F HA -0.193 4.334 4.527 0.001 0.000 0.299 46 F C 2.598 178.246 175.800 -0.254 0.000 1.097 46 F CA 1.177 59.018 58.000 -0.265 0.000 1.264 46 F CB -0.965 37.763 39.000 -0.455 0.000 1.001 46 F HN 0.004 nan 8.300 nan 0.000 0.479 47 A N -0.015 122.755 122.820 -0.082 0.000 1.865 47 A HA -0.190 4.131 4.320 0.001 0.000 0.217 47 A C 2.150 179.702 177.584 -0.052 0.000 1.191 47 A CA 1.796 53.790 52.037 -0.072 0.000 0.623 47 A CB -1.235 17.704 19.000 -0.102 0.000 0.826 47 A HN 0.338 nan 8.150 nan 0.000 0.444 48 L N -0.240 120.937 121.223 -0.077 0.000 2.046 48 L HA -0.040 4.301 4.340 0.001 0.000 0.208 48 L C 2.530 179.318 176.870 -0.136 0.000 1.077 48 L CA 2.349 57.138 54.840 -0.085 0.000 0.747 48 L CB -0.699 41.313 42.059 -0.079 0.000 0.896 48 L HN 0.325 nan 8.230 nan 0.000 0.432 49 A N -0.933 121.737 122.820 -0.250 0.000 2.168 49 A HA -0.130 4.191 4.320 0.001 0.000 0.215 49 A C 1.236 178.623 177.584 -0.327 0.000 1.152 49 A CA 0.709 52.487 52.037 -0.431 0.000 0.716 49 A CB -0.941 17.355 19.000 -1.174 0.000 0.794 49 A HN 0.762 nan 8.150 nan 0.000 0.465 50 N N -0.953 117.630 118.700 -0.195 0.000 2.714 50 N HA -0.149 4.592 4.740 0.001 0.000 0.253 50 N C -1.053 174.395 175.510 -0.104 0.000 1.024 50 N CA 0.270 53.258 53.050 -0.102 0.000 0.726 50 N CB -0.734 37.714 38.487 -0.065 0.000 0.908 50 N HN 0.155 nan 8.380 nan 0.000 0.542 51 V N 1.601 121.450 119.914 -0.108 0.000 2.417 51 V HA 0.275 4.395 4.120 0.001 0.000 0.291 51 V C 0.564 176.732 176.094 0.124 0.000 1.024 51 V CA -0.535 61.765 62.300 -0.000 0.000 0.861 51 V CB 1.531 33.295 31.823 -0.098 0.000 0.985 51 V HN 0.401 nan 8.190 nan 0.000 0.436 52 S N 5.890 121.647 115.700 0.094 0.000 2.564 52 S HA 0.558 5.029 4.470 0.001 0.000 0.278 52 S C -0.789 173.827 174.600 0.027 0.000 1.333 52 S CA -0.057 58.164 58.200 0.035 0.000 1.048 52 S CB 0.306 63.513 63.200 0.011 0.000 0.900 52 S HN 0.887 nan 8.310 nan 0.000 0.505 53 Y N 0.523 120.629 120.300 -0.324 0.000 2.656 53 Y HA 0.576 5.126 4.550 0.001 0.000 0.334 53 Y C -1.000 174.758 175.900 -0.238 0.000 1.179 53 Y CA -1.327 56.539 58.100 -0.390 0.000 1.050 53 Y CB 0.632 38.441 38.460 -1.085 0.000 1.308 53 Y HN 0.679 nan 8.280 nan 0.000 0.456 54 E N 1.420 121.505 120.200 -0.192 0.000 2.167 54 E HA 0.171 4.521 4.350 0.001 0.000 0.284 54 E C -1.282 175.252 176.600 -0.109 0.000 1.016 54 E CA -0.529 55.754 56.400 -0.195 0.000 0.817 54 E CB 0.725 30.403 29.700 -0.037 0.000 1.080 54 E HN 0.663 nan 8.360 nan 0.000 0.397 55 D N 4.259 124.521 120.400 -0.230 0.000 2.564 55 D HA 0.075 4.716 4.640 0.001 0.000 0.226 55 D C -0.795 175.565 176.300 0.101 0.000 1.149 55 D CA -0.412 53.607 54.000 0.032 0.000 0.994 55 D CB -0.205 40.586 40.800 -0.016 0.000 1.029 55 D HN 0.327 nan 8.370 nan 0.000 0.517 56 N N 2.326 121.103 118.700 0.128 0.000 2.402 56 N HA 0.111 4.852 4.740 0.001 0.000 0.252 56 N C -0.786 174.809 175.510 0.141 0.000 1.118 56 N CA -0.144 52.976 53.050 0.116 0.000 0.945 56 N CB 0.233 38.785 38.487 0.108 0.000 1.147 56 N HN 0.184 nan 8.380 nan 0.000 0.495 57 R N 3.696 124.280 120.500 0.140 0.000 2.265 57 R HA 0.397 4.738 4.340 0.001 0.000 0.328 57 R C 0.004 176.390 176.300 0.144 0.000 0.969 57 R CA -0.816 55.380 56.100 0.159 0.000 0.832 57 R CB 0.911 31.318 30.300 0.179 0.000 1.139 57 R HN 0.540 nan 8.270 nan 0.000 0.457 58 I N -0.435 120.221 120.570 0.143 0.000 2.707 58 I HA 0.493 4.664 4.170 0.001 0.000 0.309 58 I C 0.351 176.633 176.117 0.276 0.000 1.001 58 I CA -0.621 60.789 61.300 0.184 0.000 1.129 58 I CB 1.522 39.633 38.000 0.185 0.000 1.308 58 I HN 0.560 nan 8.210 nan 0.000 0.466 59 T N 1.627 116.334 114.554 0.255 0.000 2.847 59 T HA 0.383 4.734 4.350 0.001 0.000 0.279 59 T C 1.033 175.933 174.700 0.334 0.000 0.984 59 T CA -0.319 61.927 62.100 0.244 0.000 0.988 59 T CB 1.301 70.264 68.868 0.158 0.000 1.040 59 T HN 0.680 nan 8.240 nan 0.000 0.528 60 R N 0.311 120.945 120.500 0.223 0.000 2.117 60 R HA -0.077 4.264 4.340 0.001 0.000 0.243 60 R C 1.964 178.441 176.300 0.296 0.000 1.143 60 R CA 1.826 58.082 56.100 0.259 0.000 0.968 60 R CB -0.917 29.430 30.300 0.079 0.000 0.863 60 R HN 0.886 nan 8.270 nan 0.000 0.444 61 D N -0.269 120.251 120.400 0.199 0.000 2.117 61 D HA -0.114 4.527 4.640 0.001 0.000 0.198 61 D C 1.388 177.798 176.300 0.183 0.000 0.982 61 D CA 1.190 55.283 54.000 0.156 0.000 0.828 61 D CB 0.102 40.963 40.800 0.102 0.000 0.967 61 D HN 0.291 nan 8.370 nan 0.000 0.464 62 E N -0.408 119.921 120.200 0.215 0.000 2.110 62 E HA -0.173 4.177 4.350 0.001 0.000 0.193 62 E C 1.850 178.642 176.600 0.321 0.000 0.988 62 E CA 0.564 57.102 56.400 0.231 0.000 0.804 62 E CB -0.302 29.531 29.700 0.221 0.000 0.745 62 E HN 0.540 nan 8.360 nan 0.000 0.458 63 W N 2.085 123.493 121.300 0.179 0.000 2.374 63 W HA -0.187 4.474 4.660 0.001 0.000 0.288 63 W C 1.498 178.102 176.519 0.142 0.000 1.218 63 W CA 0.943 58.397 57.345 0.181 0.000 1.245 63 W CB 0.072 29.732 29.460 0.333 0.000 1.126 63 W HN -0.021 nan 8.180 nan 0.000 0.545 64 K N -0.222 120.186 120.400 0.014 0.000 2.059 64 K HA -0.309 4.012 4.320 0.001 0.000 0.212 64 K C 1.960 178.469 176.600 -0.151 0.000 1.050 64 K CA 2.366 58.583 56.287 -0.117 0.000 0.927 64 K CB -0.954 31.558 32.500 0.019 0.000 0.714 64 K HN 0.276 nan 8.250 nan 0.000 0.447 65 Y N 0.532 120.751 120.300 -0.135 0.000 2.263 65 Y HA -0.145 4.405 4.550 0.001 0.000 0.292 65 Y C 1.759 177.558 175.900 -0.169 0.000 1.130 65 Y CA 0.820 58.849 58.100 -0.118 0.000 1.179 65 Y CB 0.162 38.595 38.460 -0.045 0.000 0.998 65 Y HN -0.078 nan 8.280 nan 0.000 0.532 66 L N 0.949 122.054 121.223 -0.197 0.000 2.209 66 L HA -0.053 4.288 4.340 0.001 0.000 0.207 66 L C 2.365 178.937 176.870 -0.498 0.000 1.094 66 L CA 1.421 56.122 54.840 -0.232 0.000 0.790 66 L CB -1.154 40.980 42.059 0.125 0.000 0.932 66 L HN 0.200 nan 8.230 nan 0.000 0.447 67 K N 0.257 120.070 120.400 -0.977 0.000 2.044 67 K HA -0.171 4.150 4.320 0.001 0.000 0.210 67 K C -0.701 175.581 176.600 -0.530 0.000 1.049 67 K CA 1.848 57.410 56.287 -1.208 0.000 0.927 67 K CB -0.792 30.825 32.500 -1.472 0.000 0.713 67 K HN 0.221 nan 8.250 nan 0.000 0.443 68 P HA -0.085 nan 4.420 nan 0.000 0.226 68 P C 0.196 177.343 177.300 -0.256 0.000 1.153 68 P CA 1.157 64.082 63.100 -0.292 0.000 0.777 68 P CB 0.035 31.572 31.700 -0.272 0.000 0.794 69 R N -0.529 119.799 120.500 -0.286 0.000 2.317 69 R HA 0.109 4.450 4.340 0.001 0.000 0.208 69 R C 0.912 177.122 176.300 -0.150 0.000 0.914 69 R CA 0.288 56.258 56.100 -0.216 0.000 1.060 69 R CB -0.392 29.762 30.300 -0.243 0.000 1.015 69 R HN 0.264 nan 8.270 nan 0.000 0.498 70 T N -1.272 113.203 114.554 -0.132 0.000 2.882 70 T HA 0.199 4.550 4.350 0.001 0.000 0.287 70 T C -1.439 173.159 174.700 -0.170 0.000 1.014 70 T CA -1.704 60.353 62.100 -0.071 0.000 1.049 70 T CB 1.411 70.329 68.868 0.083 0.000 1.001 70 T HN -0.167 nan 8.240 nan 0.000 0.525 71 P HA 0.007 nan 4.420 nan 0.000 0.217 71 P C 0.495 177.324 177.300 -0.786 0.000 1.150 71 P CA 1.203 63.907 63.100 -0.659 0.000 0.832 71 P CB -0.054 31.035 31.700 -1.019 0.000 0.787 72 F N -2.171 117.787 119.950 0.014 0.000 2.729 72 F HA 0.492 5.020 4.527 0.001 0.000 0.315 72 F C 1.479 177.193 175.800 -0.144 0.000 1.102 72 F CA 0.068 58.058 58.000 -0.016 0.000 1.204 72 F CB -0.249 38.787 39.000 0.061 0.000 1.052 72 F HN -0.001 nan 8.300 nan 0.000 0.551 73 G N 0.649 109.455 108.800 0.011 0.000 2.147 73 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 73 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 73 G C -0.207 174.751 174.900 0.097 0.000 1.005 73 G CA 0.134 45.203 45.100 -0.053 0.000 0.713 73 G HN 0.548 nan 8.290 nan 0.000 0.515 74 H N -2.196 117.150 119.070 0.460 0.000 2.946 74 H HA 0.676 5.233 4.556 0.001 0.000 0.365 74 H C -0.061 175.357 175.328 0.151 0.000 1.197 74 H CA -0.793 55.456 56.048 0.334 0.000 1.131 74 H CB 2.374 32.255 29.762 0.198 0.000 1.849 74 H HN 0.624 nan 8.280 nan 0.000 0.555 75 V N -0.604 119.277 119.914 -0.055 0.000 2.815 75 V HA 0.605 4.726 4.120 0.001 0.000 0.314 75 V C -2.573 173.583 176.094 0.102 0.000 1.064 75 V CA -2.321 59.908 62.300 -0.119 0.000 0.952 75 V CB 1.612 33.080 31.823 -0.592 0.000 1.020 75 V HN 0.584 nan 8.190 nan 0.000 0.439 76 P HA 0.439 nan 4.420 nan 0.000 0.276 76 P C -1.143 176.202 177.300 0.075 0.000 1.244 76 P CA -0.318 62.852 63.100 0.117 0.000 0.801 76 P CB 1.046 32.726 31.700 -0.033 0.000 1.006 77 M N 1.365 121.017 119.600 0.087 0.000 2.530 77 M HA 0.441 4.921 4.480 0.001 0.000 0.307 77 M C -0.586 175.775 176.300 0.103 0.000 1.161 77 M CA -0.879 54.483 55.300 0.102 0.000 0.903 77 M CB 2.122 34.793 32.600 0.117 0.000 1.711 77 M HN 0.327 nan 8.290 nan 0.000 0.451 78 L N 2.895 124.181 121.223 0.106 0.000 2.362 78 L HA 0.495 4.836 4.340 0.001 0.000 0.275 78 L C -0.814 176.140 176.870 0.139 0.000 0.998 78 L CA -0.295 54.630 54.840 0.143 0.000 0.820 78 L CB 1.610 43.756 42.059 0.144 0.000 1.270 78 L HN 0.720 nan 8.230 nan 0.000 0.415 79 N N 4.219 123.010 118.700 0.152 0.000 2.437 79 N HA 0.284 5.024 4.740 0.001 0.000 0.259 79 N C -1.394 174.185 175.510 0.116 0.000 0.983 79 N CA -0.293 52.823 53.050 0.110 0.000 0.937 79 N CB 1.798 40.337 38.487 0.087 0.000 1.122 79 N HN 0.312 nan 8.380 nan 0.000 0.499 80 V N 2.881 122.834 119.914 0.065 0.000 2.293 80 V HA 0.206 4.327 4.120 0.001 0.000 0.275 80 V C 0.481 176.529 176.094 -0.076 0.000 1.021 80 V CA -0.693 61.584 62.300 -0.039 0.000 0.815 80 V CB 0.527 32.358 31.823 0.013 0.000 1.025 80 V HN 0.830 nan 8.190 nan 0.000 0.448 81 S N 4.071 119.708 115.700 -0.105 0.000 3.559 81 S HA -0.204 4.267 4.470 0.001 0.000 0.369 81 S C 1.478 176.057 174.600 -0.034 0.000 0.987 81 S CA 1.363 59.518 58.200 -0.075 0.000 1.187 81 S CB -1.257 61.887 63.200 -0.093 0.000 0.914 81 S HN 2.073 nan 8.310 nan 0.000 0.480 82 G N -0.067 108.724 108.800 -0.015 0.000 2.176 82 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 82 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 82 G C -0.302 174.599 174.900 0.002 0.000 0.979 82 G CA 0.104 45.203 45.100 -0.002 0.000 0.641 82 G HN 0.627 nan 8.290 nan 0.000 0.530 83 N N 0.045 118.747 118.700 0.004 0.000 2.372 83 N HA 0.578 5.318 4.740 0.001 0.000 0.291 83 N C -0.408 175.118 175.510 0.026 0.000 1.024 83 N CA -0.259 52.797 53.050 0.010 0.000 0.873 83 N CB 2.391 40.882 38.487 0.007 0.000 1.206 83 N HN 0.085 nan 8.380 nan 0.000 0.486 84 V N 2.626 122.553 119.914 0.022 0.000 2.483 84 V HA 0.469 4.590 4.120 0.001 0.000 0.295 84 V C 0.026 176.143 176.094 0.039 0.000 1.035 84 V CA -0.746 61.574 62.300 0.033 0.000 0.896 84 V CB 2.003 33.834 31.823 0.014 0.000 0.986 84 V HN 0.449 nan 8.190 nan 0.000 0.447 85 L N 3.765 125.028 121.223 0.066 0.000 2.409 85 L HA 0.797 5.138 4.340 0.001 0.000 0.272 85 L C 0.343 177.282 176.870 0.115 0.000 0.980 85 L CA -0.157 54.735 54.840 0.086 0.000 0.826 85 L CB 1.741 43.847 42.059 0.077 0.000 1.268 85 L HN 0.795 nan 8.230 nan 0.000 0.407 86 G N 2.360 111.276 108.800 0.194 0.000 2.531 86 G HA2 0.514 4.474 3.960 0.001 0.000 0.313 86 G HA3 0.514 4.474 3.960 0.001 0.000 0.313 86 G C -0.992 174.029 174.900 0.201 0.000 1.238 86 G CA -0.105 45.157 45.100 0.270 0.000 0.994 86 G HN 0.635 nan 8.290 nan 0.000 0.493 87 E N -1.196 119.086 120.200 0.136 0.000 7.468 87 E HA -0.208 4.143 4.350 0.001 0.000 0.282 87 E C 1.424 177.934 176.600 -0.149 0.000 0.816 87 E CA 0.676 57.053 56.400 -0.037 0.000 1.479 87 E CB -1.317 28.329 29.700 -0.090 0.000 0.915 87 E HN 0.819 nan 8.360 nan 0.000 0.264 88 S N 2.609 118.127 115.700 -0.303 0.000 2.372 88 S HA -0.280 4.191 4.470 0.001 0.000 0.227 88 S C 1.297 175.650 174.600 -0.411 0.000 1.044 88 S CA 1.754 59.693 58.200 -0.436 0.000 1.050 88 S CB -0.268 62.536 63.200 -0.659 0.000 0.901 88 S HN 0.654 nan 8.310 nan 0.000 0.447 89 H N 1.385 120.379 119.070 -0.127 0.000 2.512 89 H HA 0.435 4.992 4.556 0.001 0.000 0.279 89 H C 2.519 177.781 175.328 -0.110 0.000 0.999 89 H CA 0.782 56.755 56.048 -0.124 0.000 1.283 89 H CB -0.786 28.907 29.762 -0.115 0.000 1.421 89 H HN 0.612 nan 8.280 nan 0.000 0.554 90 A N 1.234 124.037 122.820 -0.028 0.000 1.897 90 A HA -0.054 4.267 4.320 0.001 0.000 0.215 90 A C 2.521 180.066 177.584 -0.066 0.000 1.181 90 A CA 0.816 52.832 52.037 -0.034 0.000 0.620 90 A CB -0.629 18.363 19.000 -0.013 0.000 0.821 90 A HN 0.232 nan 8.150 nan 0.000 0.443 91 I N -0.284 120.232 120.570 -0.090 0.000 2.179 91 I HA -0.270 3.901 4.170 0.001 0.000 0.242 91 I C 2.435 178.427 176.117 -0.209 0.000 1.088 91 I CA 1.673 62.895 61.300 -0.130 0.000 1.357 91 I CB -0.449 37.476 38.000 -0.125 0.000 1.051 91 I HN 0.393 nan 8.210 nan 0.000 0.409 92 E N 0.496 120.584 120.200 -0.186 0.000 2.110 92 E HA -0.257 4.094 4.350 0.001 0.000 0.193 92 E C 2.071 178.556 176.600 -0.192 0.000 0.988 92 E CA 1.114 57.395 56.400 -0.199 0.000 0.804 92 E CB -0.170 29.471 29.700 -0.099 0.000 0.745 92 E HN 0.302 nan 8.360 nan 0.000 0.458 93 L N 0.886 122.028 121.223 -0.135 0.000 1.994 93 L HA -0.174 4.167 4.340 0.001 0.000 0.208 93 L C 2.204 178.972 176.870 -0.170 0.000 1.071 93 L CA 1.481 56.245 54.840 -0.127 0.000 0.745 93 L CB -0.635 41.376 42.059 -0.081 0.000 0.892 93 L HN 0.148 nan 8.230 nan 0.000 0.431 94 L N -0.834 120.285 121.223 -0.172 0.000 1.989 94 L HA -0.227 4.114 4.340 0.001 0.000 0.211 94 L C 2.341 179.004 176.870 -0.346 0.000 1.071 94 L CA 2.026 56.753 54.840 -0.187 0.000 0.749 94 L CB -0.577 41.401 42.059 -0.134 0.000 0.890 94 L HN 0.316 nan 8.230 nan 0.000 0.431 95 L N -1.084 119.824 121.223 -0.525 0.000 2.093 95 L HA -0.068 4.273 4.340 0.001 0.000 0.208 95 L C 2.538 178.816 176.870 -0.987 0.000 1.085 95 L CA 1.043 55.257 54.840 -1.043 0.000 0.755 95 L CB -1.383 39.956 42.059 -1.199 0.000 0.904 95 L HN 0.468 nan 8.230 nan 0.000 0.435 96 G N -0.049 108.440 108.800 -0.519 0.000 2.418 96 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 96 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 96 G C 1.585 176.353 174.900 -0.220 0.000 1.158 96 G CA 0.772 45.695 45.100 -0.294 0.000 0.771 96 G HN 0.472 nan 8.290 nan 0.000 0.545 97 G N 0.480 109.149 108.800 -0.219 0.000 2.421 97 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 97 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 97 G C 1.941 176.771 174.900 -0.116 0.000 1.171 97 G CA 0.714 45.732 45.100 -0.137 0.000 0.775 97 G HN 0.439 nan 8.290 nan 0.000 0.543 98 R N -0.528 119.849 120.500 -0.205 0.000 2.148 98 R HA 0.081 4.422 4.340 0.001 0.000 0.227 98 R C 1.959 178.336 176.300 0.128 0.000 1.103 98 R CA 0.862 56.912 56.100 -0.084 0.000 0.983 98 R CB -0.288 29.927 30.300 -0.141 0.000 0.874 98 R HN 0.492 nan 8.270 nan 0.000 0.451 99 F N -0.509 119.390 119.950 -0.085 0.000 2.727 99 F HA 0.230 4.758 4.527 0.001 0.000 0.302 99 F C 1.200 176.957 175.800 -0.072 0.000 1.097 99 F CA -0.186 57.762 58.000 -0.087 0.000 1.330 99 F CB 0.850 39.766 39.000 -0.141 0.000 1.084 99 F HN 0.166 nan 8.300 nan 0.000 0.578 100 G N 1.826 110.680 108.800 0.090 0.000 2.225 100 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 100 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 100 G C 0.128 175.031 174.900 0.006 0.000 1.060 100 G CA -0.079 45.041 45.100 0.032 0.000 0.833 100 G HN 0.444 nan 8.290 nan 0.000 0.498 101 L N -0.711 120.508 121.223 -0.007 0.000 3.110 101 L HA 0.443 4.783 4.340 0.001 0.000 0.266 101 L C 1.294 178.133 176.870 -0.052 0.000 1.257 101 L CA -0.093 54.730 54.840 -0.028 0.000 1.038 101 L CB 0.406 42.457 42.059 -0.013 0.000 1.395 101 L HN 0.228 nan 8.230 nan 0.000 0.566 102 L N 0.391 121.582 121.223 -0.053 0.000 3.218 102 L HA 0.470 4.811 4.340 0.001 0.000 0.279 102 L C 1.028 177.869 176.870 -0.048 0.000 1.287 102 L CA -0.297 54.508 54.840 -0.059 0.000 1.024 102 L CB 0.334 42.353 42.059 -0.067 0.000 1.409 102 L HN 0.366 nan 8.230 nan 0.000 0.580 103 G N 1.099 109.871 108.800 -0.046 0.000 2.645 103 G HA2 -0.329 3.632 3.960 0.001 0.000 0.239 103 G HA3 -0.329 3.632 3.960 0.001 0.000 0.239 103 G C 0.490 175.379 174.900 -0.018 0.000 1.331 103 G CA 0.155 45.234 45.100 -0.035 0.000 0.890 103 G HN 0.331 nan 8.290 nan 0.000 0.572 104 T N -1.996 112.556 114.554 -0.002 0.000 3.040 104 T HA 0.405 4.756 4.350 0.001 0.000 0.266 104 T C 0.569 175.281 174.700 0.020 0.000 1.005 104 T CA 0.915 63.018 62.100 0.006 0.000 0.906 104 T CB -0.401 68.470 68.868 0.006 0.000 1.082 104 T HN 1.552 nan 8.240 nan 0.000 0.531 105 N N 0.389 119.110 118.700 0.034 0.000 3.039 105 N HA 0.160 4.900 4.740 0.001 0.000 0.257 105 N C -0.546 175.003 175.510 0.065 0.000 1.497 105 N CA -0.270 52.812 53.050 0.053 0.000 0.861 105 N CB 1.142 39.671 38.487 0.071 0.000 1.479 105 N HN -0.013 nan 8.380 nan 0.000 0.547 106 D N -0.528 119.922 120.400 0.083 0.000 2.269 106 D HA -0.165 4.476 4.640 0.001 0.000 0.208 106 D C 1.262 177.629 176.300 0.113 0.000 0.963 106 D CA 0.726 54.771 54.000 0.075 0.000 0.864 106 D CB -0.244 40.596 40.800 0.066 0.000 0.936 106 D HN 0.647 nan 8.370 nan 0.000 0.505 107 W N 1.766 123.050 121.300 -0.028 0.000 2.378 107 W HA -0.097 4.564 4.660 0.001 0.000 0.313 107 W C 1.700 178.194 176.519 -0.040 0.000 1.197 107 W CA 1.399 58.725 57.345 -0.032 0.000 1.304 107 W CB 0.109 29.552 29.460 -0.029 0.000 1.148 107 W HN 0.029 nan 8.180 nan 0.000 0.494 108 E N 0.276 120.528 120.200 0.086 0.000 2.085 108 E HA -0.318 4.033 4.350 0.001 0.000 0.194 108 E C 1.975 178.508 176.600 -0.110 0.000 0.994 108 E CA 1.817 58.196 56.400 -0.035 0.000 0.801 108 E CB -0.535 29.180 29.700 0.025 0.000 0.743 108 E HN 0.403 nan 8.360 nan 0.000 0.453 109 E N 0.718 120.874 120.200 -0.074 0.000 2.058 109 E HA -0.237 4.114 4.350 0.001 0.000 0.194 109 E C 2.023 178.537 176.600 -0.144 0.000 0.997 109 E CA 1.219 57.564 56.400 -0.091 0.000 0.801 109 E CB -0.091 29.574 29.700 -0.059 0.000 0.746 109 E HN 0.224 nan 8.360 nan 0.000 0.450 110 A N 0.999 123.702 122.820 -0.195 0.000 1.930 110 A HA -0.166 4.155 4.320 0.001 0.000 0.217 110 A C 2.051 179.437 177.584 -0.330 0.000 1.175 110 A CA 1.523 53.405 52.037 -0.259 0.000 0.627 110 A CB -0.315 18.497 19.000 -0.313 0.000 0.815 110 A HN 0.155 nan 8.150 nan 0.000 0.443 111 K N -0.620 119.527 120.400 -0.421 0.000 2.097 111 K HA 0.015 4.336 4.320 0.001 0.000 0.205 111 K C 1.763 178.219 176.600 -0.239 0.000 1.050 111 K CA 1.214 57.270 56.287 -0.384 0.000 0.938 111 K CB -0.287 31.957 32.500 -0.427 0.000 0.718 111 K HN 0.522 nan 8.250 nan 0.000 0.442 112 I N 0.807 121.265 120.570 -0.185 0.000 2.202 112 I HA -0.275 3.896 4.170 0.001 0.000 0.242 112 I C 2.286 178.335 176.117 -0.113 0.000 1.091 112 I CA 0.968 62.195 61.300 -0.121 0.000 1.368 112 I CB -0.091 37.852 38.000 -0.095 0.000 1.058 112 I HN 0.152 nan 8.210 nan 0.000 0.410 113 M N 0.133 119.654 119.600 -0.131 0.000 2.229 113 M HA -0.101 4.380 4.480 0.001 0.000 0.264 113 M C 2.540 178.761 176.300 -0.133 0.000 1.063 113 M CA 1.577 56.801 55.300 -0.126 0.000 1.114 113 M CB -1.415 31.114 32.600 -0.119 0.000 1.387 113 M HN 0.284 nan 8.290 nan 0.000 0.420 114 A N -0.085 122.650 122.820 -0.141 0.000 1.877 114 A HA -0.103 4.218 4.320 0.001 0.000 0.216 114 A C 2.452 180.001 177.584 -0.059 0.000 1.186 114 A CA 1.859 53.826 52.037 -0.115 0.000 0.620 114 A CB -1.013 17.900 19.000 -0.146 0.000 0.822 114 A HN 0.276 nan 8.150 nan 0.000 0.443 115 V N -0.351 119.541 119.914 -0.037 0.000 2.287 115 V HA -0.252 3.869 4.120 0.001 0.000 0.248 115 V C 2.592 178.690 176.094 0.007 0.000 1.053 115 V CA 2.050 64.395 62.300 0.076 0.000 1.027 115 V CB -0.773 31.111 31.823 0.102 0.000 0.646 115 V HN 0.381 nan 8.190 nan 0.000 0.447 116 V N -0.214 119.651 119.914 -0.081 0.000 2.332 116 V HA -0.275 3.846 4.120 0.001 0.000 0.248 116 V C 2.265 178.184 176.094 -0.293 0.000 1.055 116 V CA 2.145 64.343 62.300 -0.170 0.000 1.038 116 V CB -0.534 31.175 31.823 -0.189 0.000 0.651 116 V HN 0.463 nan 8.190 nan 0.000 0.450 117 L N 0.147 121.215 121.223 -0.260 0.000 2.141 117 L HA -0.146 4.195 4.340 0.001 0.000 0.209 117 L C 2.377 179.181 176.870 -0.111 0.000 1.094 117 L CA 1.812 56.505 54.840 -0.247 0.000 0.763 117 L CB -0.738 41.220 42.059 -0.168 0.000 0.908 117 L HN 0.430 nan 8.230 nan 0.000 0.437 118 N N 0.608 119.293 118.700 -0.025 0.000 2.084 118 N HA -0.188 4.553 4.740 0.001 0.000 0.190 118 N C 1.738 177.290 175.510 0.070 0.000 1.030 118 N CA 1.332 54.419 53.050 0.062 0.000 0.849 118 N CB 0.025 38.616 38.487 0.173 0.000 1.012 118 N HN 0.071 nan 8.380 nan 0.000 0.423 119 I N 0.879 121.476 120.570 0.045 0.000 2.454 119 I HA -0.166 4.005 4.170 0.001 0.000 0.254 119 I C 1.797 177.925 176.117 0.018 0.000 1.156 119 I CA 1.140 62.448 61.300 0.014 0.000 1.433 119 I CB -1.483 36.500 38.000 -0.028 0.000 1.082 119 I HN 0.326 nan 8.210 nan 0.000 0.432 120 D N 1.067 121.449 120.400 -0.030 0.000 2.123 120 D HA -0.222 4.419 4.640 0.001 0.000 0.196 120 D C 2.081 178.445 176.300 0.108 0.000 0.992 120 D CA 1.393 55.416 54.000 0.038 0.000 0.833 120 D CB 0.163 40.925 40.800 -0.064 0.000 0.954 120 D HN 0.360 nan 8.370 nan 0.000 0.455 121 E N -0.655 119.576 120.200 0.052 0.000 2.085 121 E HA -0.182 4.169 4.350 0.001 0.000 0.194 121 E C 2.047 178.673 176.600 0.043 0.000 0.994 121 E CA 0.676 57.106 56.400 0.050 0.000 0.801 121 E CB -0.132 29.586 29.700 0.030 0.000 0.743 121 E HN 0.291 nan 8.360 nan 0.000 0.453 122 L N 0.444 121.680 121.223 0.021 0.000 2.056 122 L HA -0.133 4.208 4.340 0.001 0.000 0.207 122 L C 2.088 178.940 176.870 -0.030 0.000 1.078 122 L CA 1.482 56.290 54.840 -0.053 0.000 0.749 122 L CB -0.592 41.374 42.059 -0.155 0.000 0.901 122 L HN 0.071 nan 8.230 nan 0.000 0.433 123 F N 0.425 120.327 119.950 -0.080 0.000 2.091 123 F HA -0.332 4.196 4.527 0.002 0.000 0.299 123 F C 2.673 178.478 175.800 0.007 0.000 1.103 123 F CA 2.392 60.375 58.000 -0.028 0.000 1.228 123 F CB -0.489 38.512 39.000 0.002 0.000 0.984 123 F HN 0.317 nan 8.300 nan 0.000 0.477 124 Q N 0.350 120.298 119.800 0.246 0.000 2.096 124 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 124 Q C 2.178 178.180 176.000 0.004 0.000 0.982 124 Q CA 1.871 57.760 55.803 0.143 0.000 0.850 124 Q CB -0.138 28.684 28.738 0.140 0.000 0.901 124 Q HN 0.403 nan 8.270 nan 0.000 0.422 125 K N 0.009 120.395 120.400 -0.023 0.000 2.209 125 K HA -0.104 4.217 4.320 0.001 0.000 0.204 125 K C 1.838 178.392 176.600 -0.077 0.000 1.048 125 K CA 0.789 57.044 56.287 -0.054 0.000 0.940 125 K CB 0.044 32.497 32.500 -0.078 0.000 0.729 125 K HN 0.327 nan 8.250 nan 0.000 0.451 126 L N 0.708 121.856 121.223 -0.125 0.000 2.558 126 L HA 0.037 4.378 4.340 0.001 0.000 0.225 126 L C 1.979 178.840 176.870 -0.015 0.000 1.128 126 L CA -0.044 54.756 54.840 -0.067 0.000 0.868 126 L CB -0.183 41.814 42.059 -0.104 0.000 1.006 126 L HN 0.095 nan 8.230 nan 0.000 0.454 127 I N 0.817 121.314 120.570 -0.122 0.000 2.118 127 I HA -0.256 3.915 4.170 0.001 0.000 0.241 127 I C -0.244 175.933 176.117 0.100 0.000 1.070 127 I CA 1.768 63.030 61.300 -0.063 0.000 1.327 127 I CB -1.444 36.547 38.000 -0.015 0.000 1.034 127 I HN 0.223 nan 8.210 nan 0.000 0.405 128 P HA -0.228 nan 4.420 nan 0.000 0.216 128 P C 1.325 178.739 177.300 0.190 0.000 1.153 128 P CA 1.561 64.744 63.100 0.138 0.000 0.858 128 P CB -0.184 31.581 31.700 0.107 0.000 0.789 129 W N 0.903 122.207 121.300 0.008 0.000 2.355 129 W HA -0.220 4.440 4.660 0.001 0.000 0.309 129 W C 2.196 178.718 176.519 0.004 0.000 1.206 129 W CA 2.872 60.236 57.345 0.033 0.000 1.284 129 W CB -1.359 28.139 29.460 0.063 0.000 1.145 129 W HN -0.025 nan 8.180 nan 0.000 0.502 130 T N -2.557 111.937 114.554 -0.101 0.000 2.759 130 T HA -0.296 4.054 4.350 0.001 0.000 0.269 130 T C 1.532 176.002 174.700 -0.383 0.000 1.042 130 T CA 1.841 63.652 62.100 -0.482 0.000 1.140 130 T CB -0.828 67.790 68.868 -0.418 0.000 0.864 130 T HN 0.346 nan 8.240 nan 0.000 0.455 131 H N 0.292 119.357 119.070 -0.008 0.000 2.551 131 H HA 0.367 4.924 4.556 0.001 0.000 0.271 131 H C 0.395 175.780 175.328 0.095 0.000 0.984 131 H CA 0.100 56.200 56.048 0.086 0.000 1.164 131 H CB 0.251 29.982 29.762 -0.051 0.000 1.437 131 H HN 0.456 nan 8.280 nan 0.000 0.550 132 E N 1.841 122.111 120.200 0.117 0.000 2.105 132 E HA 0.078 4.429 4.350 0.001 0.000 0.285 132 E C 0.583 177.222 176.600 0.064 0.000 1.055 132 E CA -0.111 56.334 56.400 0.075 0.000 0.843 132 E CB 0.508 30.245 29.700 0.063 0.000 1.067 132 E HN 0.102 nan 8.360 nan 0.000 0.398 133 K N 3.076 123.473 120.400 -0.005 0.000 2.361 133 K HA 0.028 4.349 4.320 0.001 0.000 0.196 133 K C 0.166 176.733 176.600 -0.055 0.000 1.039 133 K CA 0.043 56.259 56.287 -0.118 0.000 1.001 133 K CB 0.043 32.374 32.500 -0.281 0.000 0.795 133 K HN 0.408 nan 8.250 nan 0.000 0.495 134 N N 1.481 120.171 118.700 -0.018 0.000 2.420 134 N HA -0.047 4.694 4.740 0.001 0.000 0.262 134 N C 1.041 176.563 175.510 0.021 0.000 1.144 134 N CA -0.082 52.967 53.050 -0.002 0.000 0.952 134 N CB 1.039 39.531 38.487 0.008 0.000 1.081 134 N HN 0.030 nan 8.380 nan 0.000 0.480 135 T N -0.016 114.550 114.554 0.019 0.000 2.788 135 T HA -0.152 4.199 4.350 0.001 0.000 0.268 135 T C 1.668 176.399 174.700 0.053 0.000 1.044 135 T CA 1.483 63.603 62.100 0.034 0.000 1.139 135 T CB -0.459 68.424 68.868 0.025 0.000 0.867 135 T HN 0.430 nan 8.240 nan 0.000 0.454 136 T N 1.787 116.368 114.554 0.046 0.000 2.737 136 T HA -0.007 4.343 4.350 0.001 0.000 0.265 136 T C 1.987 176.731 174.700 0.074 0.000 1.038 136 T CA 1.330 63.462 62.100 0.055 0.000 1.144 136 T CB -0.250 68.641 68.868 0.039 0.000 0.866 136 T HN 0.476 nan 8.240 nan 0.000 0.434 137 K N 0.751 121.191 120.400 0.067 0.000 2.211 137 K HA -0.035 4.286 4.320 0.001 0.000 0.203 137 K C 2.343 179.020 176.600 0.129 0.000 1.050 137 K CA 0.880 57.216 56.287 0.082 0.000 0.945 137 K CB -0.020 32.517 32.500 0.063 0.000 0.732 137 K HN 0.235 nan 8.250 nan 0.000 0.451 138 K N 0.854 121.334 120.400 0.134 0.000 2.076 138 K HA -0.042 4.279 4.320 0.001 0.000 0.204 138 K C 2.124 178.942 176.600 0.363 0.000 1.051 138 K CA 1.010 57.418 56.287 0.202 0.000 0.949 138 K CB -0.049 32.482 32.500 0.052 0.000 0.726 138 K HN 0.070 nan 8.250 nan 0.000 0.443 139 A N 1.319 124.287 122.820 0.247 0.000 1.940 139 A HA -0.217 4.104 4.320 0.001 0.000 0.219 139 A C 1.957 179.682 177.584 0.234 0.000 1.176 139 A CA 2.022 54.206 52.037 0.245 0.000 0.631 139 A CB -0.565 18.519 19.000 0.141 0.000 0.814 139 A HN 0.545 nan 8.150 nan 0.000 0.446 140 E N 0.245 120.551 120.200 0.177 0.000 2.072 140 E HA -0.111 4.240 4.350 0.001 0.000 0.191 140 E C 1.808 178.493 176.600 0.142 0.000 0.985 140 E CA 1.191 57.672 56.400 0.134 0.000 0.801 140 E CB -0.443 29.314 29.700 0.095 0.000 0.750 140 E HN 0.587 nan 8.360 nan 0.000 0.452 141 L N -0.399 120.942 121.223 0.196 0.000 2.042 141 L HA -0.150 4.191 4.340 0.001 0.000 0.210 141 L C 2.362 179.306 176.870 0.123 0.000 1.076 141 L CA 1.498 56.448 54.840 0.183 0.000 0.749 141 L CB -0.506 41.724 42.059 0.285 0.000 0.893 141 L HN 0.207 nan 8.230 nan 0.000 0.432 142 F N 0.407 120.379 119.950 0.038 0.000 2.146 142 F HA -0.177 4.350 4.527 0.001 0.000 0.298 142 F C 2.828 178.550 175.800 -0.130 0.000 1.096 142 F CA 1.346 59.216 58.000 -0.215 0.000 1.275 142 F CB -0.176 38.654 39.000 -0.283 0.000 1.008 142 F HN -0.145 nan 8.300 nan 0.000 0.480 143 R N 0.491 121.077 120.500 0.143 0.000 2.103 143 R HA -0.235 4.106 4.340 0.001 0.000 0.242 143 R C 1.807 178.071 176.300 -0.061 0.000 1.142 143 R CA 2.249 58.383 56.100 0.057 0.000 0.960 143 R CB -0.635 29.716 30.300 0.086 0.000 0.858 143 R HN 0.431 nan 8.270 nan 0.000 0.439 144 N N -0.353 118.312 118.700 -0.058 0.000 2.459 144 N HA -0.079 4.661 4.740 0.001 0.000 0.181 144 N C 1.089 176.513 175.510 -0.144 0.000 1.046 144 N CA 0.435 53.440 53.050 -0.074 0.000 0.904 144 N CB 0.159 38.625 38.487 -0.034 0.000 0.964 144 N HN 0.229 nan 8.380 nan 0.000 0.444 145 L N -0.828 120.233 121.223 -0.270 0.000 2.640 145 L HA 0.154 4.495 4.340 0.001 0.000 0.230 145 L C 2.071 178.692 176.870 -0.415 0.000 1.123 145 L CA -0.083 54.548 54.840 -0.348 0.000 0.900 145 L CB 0.137 41.917 42.059 -0.466 0.000 1.146 145 L HN 0.100 nan 8.230 nan 0.000 0.484 146 S N 0.457 115.911 115.700 -0.411 0.000 2.344 146 S HA -0.187 4.283 4.470 0.001 0.000 0.217 146 S C 1.928 176.426 174.600 -0.171 0.000 1.033 146 S CA 1.533 59.531 58.200 -0.338 0.000 1.017 146 S CB 0.079 63.177 63.200 -0.171 0.000 0.941 146 S HN 0.326 nan 8.310 nan 0.000 0.430 147 E N 1.113 121.248 120.200 -0.110 0.000 2.072 147 E HA -0.054 4.297 4.350 0.001 0.000 0.191 147 E C 2.486 179.042 176.600 -0.073 0.000 0.985 147 E CA 1.419 57.779 56.400 -0.066 0.000 0.801 147 E CB -0.663 29.011 29.700 -0.043 0.000 0.750 147 E HN 0.692 nan 8.360 nan 0.000 0.452 148 S N -0.624 115.020 115.700 -0.094 0.000 2.406 148 S HA -0.063 4.408 4.470 0.001 0.000 0.228 148 S C 1.024 175.576 174.600 -0.080 0.000 1.020 148 S CA 1.527 59.680 58.200 -0.078 0.000 0.965 148 S CB 0.077 63.229 63.200 -0.080 0.000 0.798 148 S HN 0.134 nan 8.310 nan 0.000 0.488 149 D N -0.454 119.877 120.400 -0.116 0.000 2.272 149 D HA 0.232 4.873 4.640 0.001 0.000 0.308 149 D C 1.656 177.908 176.300 -0.080 0.000 1.104 149 D CA 0.134 54.074 54.000 -0.101 0.000 0.939 149 D CB 0.303 41.017 40.800 -0.143 0.000 1.733 149 D HN 0.172 nan 8.370 nan 0.000 0.517 150 V N 1.230 121.044 119.914 -0.166 0.000 2.302 150 V HA -0.149 3.971 4.120 0.001 0.000 0.243 150 V C 2.213 178.322 176.094 0.026 0.000 1.036 150 V CA 1.159 63.392 62.300 -0.113 0.000 1.020 150 V CB -0.316 31.325 31.823 -0.303 0.000 0.657 150 V HN 0.231 nan 8.190 nan 0.000 0.453 151 M N -0.319 119.267 119.600 -0.022 0.000 2.080 151 M HA -0.090 4.391 4.480 0.001 0.000 0.260 151 M C 0.183 176.482 176.300 -0.003 0.000 1.068 151 M CA 2.077 57.382 55.300 0.009 0.000 1.109 151 M CB -2.658 29.956 32.600 0.024 0.000 1.342 151 M HN 0.258 nan 8.290 nan 0.000 0.405 152 P HA -0.176 nan 4.420 nan 0.000 0.216 152 P C 1.706 179.001 177.300 -0.007 0.000 1.150 152 P CA 1.157 64.244 63.100 -0.021 0.000 0.837 152 P CB -0.413 31.278 31.700 -0.014 0.000 0.786 153 F N 0.287 120.199 119.950 -0.064 0.000 2.075 153 F HA -0.191 4.336 4.527 0.001 0.000 0.297 153 F C 1.949 177.748 175.800 -0.003 0.000 1.113 153 F CA 1.525 59.537 58.000 0.019 0.000 1.218 153 F CB -0.918 38.082 39.000 0.000 0.000 0.984 153 F HN -0.265 nan 8.300 nan 0.000 0.472 154 L N 0.332 121.343 121.223 -0.353 0.000 2.046 154 L HA -0.141 4.200 4.340 0.001 0.000 0.208 154 L C 2.850 179.432 176.870 -0.479 0.000 1.077 154 L CA 1.361 55.803 54.840 -0.664 0.000 0.747 154 L CB -1.585 39.961 42.059 -0.854 0.000 0.896 154 L HN 0.410 nan 8.230 nan 0.000 0.432 155 G N -0.370 108.284 108.800 -0.243 0.000 2.418 155 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 155 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 155 G C 1.712 176.433 174.900 -0.297 0.000 1.158 155 G CA 0.715 45.740 45.100 -0.125 0.000 0.771 155 G HN 0.255 nan 8.290 nan 0.000 0.545 156 R N -0.829 119.409 120.500 -0.436 0.000 2.083 156 R HA -0.114 4.227 4.340 0.001 0.000 0.237 156 R C 2.260 177.911 176.300 -1.083 0.000 1.137 156 R CA 1.627 57.243 56.100 -0.807 0.000 0.951 156 R CB -0.422 29.387 30.300 -0.818 0.000 0.851 156 R HN 0.471 nan 8.270 nan 0.000 0.434 157 Y N -0.095 119.854 120.300 -0.585 0.000 2.420 157 Y HA -0.029 4.521 4.550 0.001 0.000 0.292 157 Y C 2.245 177.954 175.900 -0.319 0.000 1.119 157 Y CA 0.991 58.833 58.100 -0.430 0.000 1.229 157 Y CB 0.016 38.168 38.460 -0.512 0.000 1.026 157 Y HN 0.239 nan 8.280 nan 0.000 0.554 158 E N 1.224 121.300 120.200 -0.207 0.000 2.077 158 E HA -0.225 4.126 4.350 0.001 0.000 0.193 158 E C 2.087 178.635 176.600 -0.088 0.000 0.989 158 E CA 1.604 57.957 56.400 -0.078 0.000 0.800 158 E CB -0.049 29.689 29.700 0.063 0.000 0.746 158 E HN 0.299 nan 8.360 nan 0.000 0.452 159 K N -0.779 119.506 120.400 -0.192 0.000 2.031 159 K HA -0.087 4.234 4.320 0.001 0.000 0.205 159 K C 2.076 178.628 176.600 -0.079 0.000 1.049 159 K CA 1.303 57.487 56.287 -0.172 0.000 0.939 159 K CB -0.335 32.006 32.500 -0.266 0.000 0.717 159 K HN 0.187 nan 8.250 nan 0.000 0.438 160 F N 1.290 121.149 119.950 -0.151 0.000 2.087 160 F HA -0.304 4.224 4.527 0.002 0.000 0.299 160 F C 2.195 177.956 175.800 -0.065 0.000 1.100 160 F CA 0.818 58.748 58.000 -0.116 0.000 1.226 160 F CB -0.231 38.684 39.000 -0.142 0.000 0.983 160 F HN 0.023 nan 8.300 nan 0.000 0.479 161 L N -0.061 121.226 121.223 0.107 0.000 2.056 161 L HA -0.217 4.123 4.340 0.001 0.000 0.207 161 L C 2.400 179.297 176.870 0.045 0.000 1.078 161 L CA 1.289 56.159 54.840 0.049 0.000 0.749 161 L CB -0.573 41.479 42.059 -0.011 0.000 0.901 161 L HN 0.064 nan 8.230 nan 0.000 0.433 162 K N 0.635 121.053 120.400 0.030 0.000 2.074 162 K HA -0.228 4.093 4.320 0.001 0.000 0.209 162 K C 1.779 178.398 176.600 0.033 0.000 1.048 162 K CA 1.684 57.985 56.287 0.023 0.000 0.926 162 K CB 0.026 32.529 32.500 0.005 0.000 0.713 162 K HN 0.302 nan 8.250 nan 0.000 0.444 163 E N 0.036 120.265 120.200 0.049 0.000 2.482 163 E HA -0.022 4.329 4.350 0.001 0.000 0.196 163 E C -0.070 176.567 176.600 0.060 0.000 1.047 163 E CA -0.130 56.304 56.400 0.056 0.000 0.869 163 E CB 0.478 30.224 29.700 0.078 0.000 0.836 163 E HN 0.099 nan 8.360 nan 0.000 0.520 164 S N -0.035 115.703 115.700 0.064 0.000 2.554 164 S HA 0.098 4.569 4.470 0.001 0.000 0.278 164 S C 1.197 175.827 174.600 0.050 0.000 1.242 164 S CA -0.506 57.733 58.200 0.065 0.000 1.051 164 S CB 1.232 64.479 63.200 0.077 0.000 0.986 164 S HN 0.167 nan 8.310 nan 0.000 0.502 165 T N 0.493 115.079 114.554 0.053 0.000 3.054 165 T HA 0.014 4.365 4.350 0.001 0.000 0.259 165 T C 1.409 176.132 174.700 0.038 0.000 1.092 165 T CA 0.967 63.093 62.100 0.043 0.000 1.121 165 T CB -0.508 68.386 68.868 0.044 0.000 0.912 165 T HN 0.724 nan 8.240 nan 0.000 0.489 166 T N -1.904 112.680 114.554 0.050 0.000 3.054 166 T HA 0.512 4.863 4.350 0.001 0.000 0.255 166 T C 1.616 176.217 174.700 -0.165 0.000 1.035 166 T CA 0.192 62.301 62.100 0.014 0.000 0.941 166 T CB -0.021 68.949 68.868 0.170 0.000 1.026 166 T HN 0.715 nan 8.240 nan 0.000 0.533 167 G N 1.978 110.718 108.800 -0.100 0.000 2.182 167 G HA2 -0.190 3.770 3.960 0.001 0.000 0.248 167 G HA3 -0.190 3.770 3.960 0.001 0.000 0.248 167 G C -0.297 174.489 174.900 -0.191 0.000 1.042 167 G CA -0.155 44.880 45.100 -0.108 0.000 0.775 167 G HN 0.713 nan 8.290 nan 0.000 0.501 168 H N -0.788 118.376 119.070 0.157 0.000 2.569 168 H HA 0.421 4.977 4.556 0.001 0.000 0.357 168 H C 1.535 176.924 175.328 0.102 0.000 1.153 168 H CA -0.741 55.411 56.048 0.173 0.000 1.193 168 H CB 1.384 31.213 29.762 0.113 0.000 1.602 168 H HN -0.047 nan 8.280 nan 0.000 0.523 169 I N 1.017 121.721 120.570 0.223 0.000 2.252 169 I HA -0.103 4.067 4.170 0.001 0.000 0.245 169 I C 0.887 177.010 176.117 0.009 0.000 1.102 169 I CA 1.085 62.441 61.300 0.093 0.000 1.385 169 I CB -0.058 37.999 38.000 0.096 0.000 1.064 169 I HN 0.119 nan 8.210 nan 0.000 0.414 170 V N -0.311 119.624 119.914 0.036 0.000 2.709 170 V HA 0.701 4.821 4.120 0.001 0.000 0.308 170 V C 0.487 176.597 176.094 0.026 0.000 1.062 170 V CA -0.265 62.021 62.300 -0.023 0.000 0.901 170 V CB 1.091 32.867 31.823 -0.078 0.000 1.003 170 V HN 0.639 nan 8.190 nan 0.000 0.425 171 G N 4.661 113.480 108.800 0.032 0.000 2.575 171 G HA2 -0.306 3.655 3.960 0.001 0.000 0.267 171 G HA3 -0.306 3.655 3.960 0.001 0.000 0.267 171 G C 0.248 175.194 174.900 0.077 0.000 1.264 171 G CA 0.751 45.874 45.100 0.039 0.000 0.935 171 G HN 1.503 nan 8.290 nan 0.000 0.568 172 N N -0.357 118.358 118.700 0.025 0.000 2.204 172 N HA 0.319 5.060 4.740 0.001 0.000 0.219 172 N C 0.264 175.695 175.510 -0.132 0.000 1.151 172 N CA 0.435 53.528 53.050 0.073 0.000 0.867 172 N CB 0.305 38.827 38.487 0.059 0.000 1.043 172 N HN 0.964 nan 8.380 nan 0.000 0.516 173 K N -1.057 119.060 120.400 -0.472 0.000 2.533 173 K HA 0.400 4.721 4.320 0.001 0.000 0.272 173 K C -1.052 175.057 176.600 -0.818 0.000 0.985 173 K CA -1.050 54.818 56.287 -0.699 0.000 0.876 173 K CB 1.764 34.114 32.500 -0.251 0.000 1.452 173 K HN -0.162 nan 8.250 nan 0.000 0.439 174 V N 1.799 121.397 119.914 -0.526 0.000 2.694 174 V HA 0.190 4.311 4.120 0.001 0.000 0.306 174 V C -0.356 175.676 176.094 -0.103 0.000 1.054 174 V CA 0.995 63.195 62.300 -0.168 0.000 1.161 174 V CB 0.562 32.361 31.823 -0.040 0.000 0.916 174 V HN 0.951 nan 8.190 nan 0.000 0.490 175 S N 4.306 119.992 115.700 -0.023 0.000 2.732 175 S HA 0.477 4.948 4.470 0.001 0.000 0.293 175 S C 0.551 175.156 174.600 0.007 0.000 1.159 175 S CA -0.120 58.068 58.200 -0.020 0.000 0.847 175 S CB 1.417 64.602 63.200 -0.026 0.000 1.169 175 S HN 0.591 nan 8.310 nan 0.000 0.501 176 V N 1.289 121.192 119.914 -0.018 0.000 2.469 176 V HA -0.154 3.967 4.120 0.001 0.000 0.251 176 V C 2.972 179.078 176.094 0.020 0.000 1.064 176 V CA 2.493 64.782 62.300 -0.017 0.000 1.066 176 V CB -1.778 30.011 31.823 -0.056 0.000 0.667 176 V HN 0.967 nan 8.190 nan 0.000 0.461 177 A N -0.133 122.701 122.820 0.023 0.000 1.902 177 A HA -0.237 4.084 4.320 0.001 0.000 0.217 177 A C 2.047 179.713 177.584 0.137 0.000 1.181 177 A CA 1.889 53.955 52.037 0.048 0.000 0.623 177 A CB -0.531 18.486 19.000 0.028 0.000 0.818 177 A HN 0.562 nan 8.150 nan 0.000 0.443 178 D N -0.131 120.397 120.400 0.212 0.000 2.097 178 D HA -0.131 4.510 4.640 0.001 0.000 0.195 178 D C 1.796 178.338 176.300 0.402 0.000 0.989 178 D CA 1.181 55.450 54.000 0.449 0.000 0.827 178 D CB -0.302 40.739 40.800 0.401 0.000 0.966 178 D HN 0.287 nan 8.370 nan 0.000 0.456 179 L N 0.992 122.338 121.223 0.205 0.000 2.083 179 L HA -0.122 4.219 4.340 0.001 0.000 0.209 179 L C 2.577 179.608 176.870 0.268 0.000 1.083 179 L CA 1.457 56.421 54.840 0.207 0.000 0.752 179 L CB -1.025 41.089 42.059 0.092 0.000 0.899 179 L HN -0.007 nan 8.230 nan 0.000 0.433 180 T N -1.375 113.280 114.554 0.169 0.000 2.737 180 T HA -0.136 4.215 4.350 0.001 0.000 0.265 180 T C 2.022 176.803 174.700 0.136 0.000 1.038 180 T CA 1.464 63.632 62.100 0.112 0.000 1.144 180 T CB -0.217 68.672 68.868 0.035 0.000 0.866 180 T HN 0.079 nan 8.240 nan 0.000 0.434 181 V N 1.130 121.146 119.914 0.169 0.000 2.307 181 V HA -0.079 4.042 4.120 0.001 0.000 0.245 181 V C 1.941 178.252 176.094 0.363 0.000 1.045 181 V CA 1.518 63.910 62.300 0.154 0.000 1.024 181 V CB -0.791 30.972 31.823 -0.100 0.000 0.651 181 V HN 0.469 nan 8.190 nan 0.000 0.449 182 F N 2.124 122.326 119.950 0.421 0.000 2.063 182 F HA -0.365 4.163 4.527 0.002 0.000 0.298 182 F C 2.333 178.238 175.800 0.174 0.000 1.105 182 F CA 2.610 60.783 58.000 0.288 0.000 1.215 182 F CB -0.330 38.729 39.000 0.098 0.000 0.972 182 F HN 0.282 nan 8.300 nan 0.000 0.483 183 N N 0.047 118.762 118.700 0.025 0.000 2.142 183 N HA -0.242 4.499 4.740 0.001 0.000 0.186 183 N C 1.773 177.237 175.510 -0.077 0.000 1.023 183 N CA 1.696 54.685 53.050 -0.102 0.000 0.852 183 N CB -0.324 38.214 38.487 0.086 0.000 0.998 183 N HN 0.399 nan 8.380 nan 0.000 0.424 184 M N 0.155 119.754 119.600 -0.002 0.000 2.132 184 M HA 0.050 4.531 4.480 0.001 0.000 0.263 184 M C 1.575 177.858 176.300 -0.028 0.000 1.065 184 M CA 1.357 56.632 55.300 -0.041 0.000 1.122 184 M CB -0.444 32.059 32.600 -0.162 0.000 1.365 184 M HN 0.253 nan 8.290 nan 0.000 0.411 185 L N -0.934 120.322 121.223 0.055 0.000 2.042 185 L HA -0.257 4.084 4.340 0.001 0.000 0.210 185 L C 2.515 179.365 176.870 -0.032 0.000 1.076 185 L CA 1.442 56.327 54.840 0.075 0.000 0.749 185 L CB -0.733 41.418 42.059 0.153 0.000 0.893 185 L HN 0.395 nan 8.230 nan 0.000 0.432 186 M N -0.998 118.500 119.600 -0.171 0.000 2.086 186 M HA -0.200 4.281 4.480 0.001 0.000 0.261 186 M C 2.372 178.632 176.300 -0.066 0.000 1.067 186 M CA 1.986 57.178 55.300 -0.179 0.000 1.116 186 M CB -0.772 31.624 32.600 -0.340 0.000 1.348 186 M HN 0.241 nan 8.290 nan 0.000 0.407 187 T N 1.393 115.931 114.554 -0.028 0.000 2.685 187 T HA -0.159 4.192 4.350 0.001 0.000 0.268 187 T C 1.575 176.363 174.700 0.146 0.000 1.034 187 T CA 1.259 63.400 62.100 0.067 0.000 1.149 187 T CB -0.328 68.598 68.868 0.098 0.000 0.860 187 T HN 0.346 nan 8.240 nan 0.000 0.449 188 L N 0.664 121.929 121.223 0.071 0.000 2.611 188 L HA 0.195 4.536 4.340 0.001 0.000 0.229 188 L C 1.963 178.849 176.870 0.026 0.000 1.137 188 L CA 0.029 54.901 54.840 0.053 0.000 0.901 188 L CB -0.277 41.792 42.059 0.015 0.000 1.098 188 L HN 0.163 nan 8.230 nan 0.000 0.456 189 D N 1.152 121.567 120.400 0.025 0.000 2.133 189 D HA -0.314 4.327 4.640 0.001 0.000 0.192 189 D C 1.736 178.035 176.300 -0.002 0.000 1.001 189 D CA 1.707 55.713 54.000 0.010 0.000 0.844 189 D CB 0.202 40.998 40.800 -0.005 0.000 0.944 189 D HN 0.268 nan 8.370 nan 0.000 0.447 190 D N -1.133 119.261 120.400 -0.011 0.000 2.347 190 D HA -0.063 4.578 4.640 0.001 0.000 0.215 190 D C 1.338 177.588 176.300 -0.082 0.000 0.976 190 D CA 0.635 54.616 54.000 -0.030 0.000 0.884 190 D CB 0.165 40.949 40.800 -0.026 0.000 0.915 190 D HN 0.159 nan 8.370 nan 0.000 0.526 191 E N -0.446 119.658 120.200 -0.160 0.000 2.511 191 E HA 0.109 4.460 4.350 0.001 0.000 0.209 191 E C 0.049 176.553 176.600 -0.159 0.000 0.986 191 E CA 0.050 56.234 56.400 -0.360 0.000 0.974 191 E CB 1.444 30.456 29.700 -1.147 0.000 1.030 191 E HN 0.230 nan 8.360 nan 0.000 0.490 192 V N -1.278 118.620 119.914 -0.026 0.000 2.769 192 V HA 0.528 4.649 4.120 0.001 0.000 0.312 192 V C -0.606 175.542 176.094 0.090 0.000 1.061 192 V CA -0.989 61.357 62.300 0.075 0.000 0.931 192 V CB 2.201 34.085 31.823 0.102 0.000 1.010 192 V HN -0.152 nan 8.190 nan 0.000 0.433 193 K N 4.497 124.981 120.400 0.139 0.000 2.292 193 K HA 0.509 4.830 4.320 0.001 0.000 0.270 193 K C 0.193 176.925 176.600 0.220 0.000 1.062 193 K CA -0.380 55.990 56.287 0.137 0.000 0.916 193 K CB 1.651 34.215 32.500 0.107 0.000 1.166 193 K HN 0.705 nan 8.250 nan 0.000 0.458 194 L N 2.709 124.045 121.223 0.189 0.000 2.599 194 L HA -0.048 4.292 4.340 0.001 0.000 0.230 194 L C 1.026 178.001 176.870 0.176 0.000 1.141 194 L CA 0.498 55.487 54.840 0.250 0.000 0.877 194 L CB -0.190 41.977 42.059 0.181 0.000 1.009 194 L HN 0.607 nan 8.230 nan 0.000 0.447 195 E N 0.609 120.870 120.200 0.103 0.000 2.153 195 E HA -0.231 4.119 4.350 0.001 0.000 0.194 195 E C 1.598 178.189 176.600 -0.015 0.000 0.988 195 E CA 1.270 57.696 56.400 0.043 0.000 0.811 195 E CB -0.072 29.642 29.700 0.024 0.000 0.746 195 E HN 0.574 nan 8.360 nan 0.000 0.466 196 E N -0.015 120.141 120.200 -0.074 0.000 2.481 196 E HA -0.084 4.266 4.350 0.001 0.000 0.195 196 E C -0.236 176.027 176.600 -0.563 0.000 1.047 196 E CA 0.408 56.618 56.400 -0.317 0.000 0.867 196 E CB 0.005 29.450 29.700 -0.425 0.000 0.858 196 E HN 0.389 nan 8.360 nan 0.000 0.513 197 Y N 1.102 121.408 120.300 0.009 0.000 2.748 197 Y HA 0.238 4.789 4.550 0.001 0.000 0.359 197 Y C -1.739 174.171 175.900 0.018 0.000 1.030 197 Y CA -2.547 55.553 58.100 0.001 0.000 1.169 197 Y CB 1.154 39.611 38.460 -0.005 0.000 1.127 197 Y HN -0.046 nan 8.280 nan 0.000 0.644 198 P HA -0.202 nan 4.420 nan 0.000 0.217 198 P C 1.058 178.416 177.300 0.097 0.000 1.150 198 P CA 1.490 64.636 63.100 0.077 0.000 0.832 198 P CB 0.619 32.339 31.700 0.035 0.000 0.787 199 Q N 0.063 119.919 119.800 0.093 0.000 2.061 199 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 199 Q C 2.587 178.670 176.000 0.140 0.000 0.984 199 Q CA 1.245 57.105 55.803 0.095 0.000 0.846 199 Q CB -1.147 27.627 28.738 0.059 0.000 0.902 199 Q HN 0.369 nan 8.270 nan 0.000 0.421 200 L N 0.236 121.539 121.223 0.134 0.000 2.083 200 L HA -0.178 4.163 4.340 0.001 0.000 0.209 200 L C 2.526 179.541 176.870 0.241 0.000 1.083 200 L CA 1.047 55.986 54.840 0.165 0.000 0.752 200 L CB -0.705 41.401 42.059 0.078 0.000 0.899 200 L HN 0.140 nan 8.230 nan 0.000 0.433 201 A N -0.716 122.219 122.820 0.191 0.000 1.883 201 A HA -0.267 4.054 4.320 0.001 0.000 0.217 201 A C 2.560 180.239 177.584 0.158 0.000 1.186 201 A CA 2.216 54.351 52.037 0.164 0.000 0.624 201 A CB -0.852 18.224 19.000 0.126 0.000 0.822 201 A HN 0.370 nan 8.150 nan 0.000 0.444 202 S N -1.527 114.262 115.700 0.148 0.000 2.359 202 S HA -0.188 4.283 4.470 0.001 0.000 0.224 202 S C 1.801 176.493 174.600 0.154 0.000 1.035 202 S CA 1.722 59.997 58.200 0.124 0.000 1.018 202 S CB -0.562 62.700 63.200 0.102 0.000 0.876 202 S HN 0.601 nan 8.310 nan 0.000 0.448 203 F N 1.485 121.472 119.950 0.061 0.000 2.095 203 F HA -0.057 4.471 4.527 0.001 0.000 0.298 203 F C 2.297 178.173 175.800 0.128 0.000 1.104 203 F CA 1.794 59.837 58.000 0.071 0.000 1.232 203 F CB -0.768 38.282 39.000 0.084 0.000 0.987 203 F HN 0.117 nan 8.300 nan 0.000 0.475 204 V N 0.641 120.710 119.914 0.259 0.000 2.427 204 V HA -0.305 3.816 4.120 0.001 0.000 0.248 204 V C 2.134 178.327 176.094 0.166 0.000 1.051 204 V CA 2.476 64.933 62.300 0.262 0.000 1.048 204 V CB -0.718 31.284 31.823 0.297 0.000 0.666 204 V HN 0.561 nan 8.190 nan 0.000 0.456 205 N N 0.064 118.825 118.700 0.101 0.000 2.106 205 N HA -0.206 4.535 4.740 0.001 0.000 0.188 205 N C 1.961 177.458 175.510 -0.022 0.000 1.029 205 N CA 1.913 54.997 53.050 0.057 0.000 0.848 205 N CB -0.339 38.180 38.487 0.053 0.000 1.007 205 N HN 0.427 nan 8.380 nan 0.000 0.423 206 K N 0.159 120.517 120.400 -0.070 0.000 2.009 206 K HA -0.118 4.203 4.320 0.001 0.000 0.210 206 K C 1.722 178.181 176.600 -0.235 0.000 1.049 206 K CA 1.286 57.497 56.287 -0.126 0.000 0.929 206 K CB -0.142 32.283 32.500 -0.124 0.000 0.714 206 K HN 0.194 nan 8.250 nan 0.000 0.440 207 I N 0.892 121.205 120.570 -0.429 0.000 2.226 207 I HA -0.148 4.023 4.170 0.001 0.000 0.245 207 I C 2.539 178.278 176.117 -0.630 0.000 1.100 207 I CA 1.584 62.493 61.300 -0.651 0.000 1.374 207 I CB -1.794 35.564 38.000 -1.070 0.000 1.057 207 I HN 0.338 nan 8.210 nan 0.000 0.413 208 G N 0.216 108.755 108.800 -0.435 0.000 2.470 208 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 208 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 208 G C 1.470 176.337 174.900 -0.055 0.000 1.121 208 G CA 0.287 45.322 45.100 -0.109 0.000 0.766 208 G HN 0.342 nan 8.290 nan 0.000 0.553 209 Q N -0.340 119.412 119.800 -0.080 0.000 2.392 209 Q HA 0.258 4.599 4.340 0.001 0.000 0.203 209 Q C 1.217 177.182 176.000 -0.059 0.000 0.917 209 Q CA -0.073 55.704 55.803 -0.044 0.000 0.939 209 Q CB 0.061 28.781 28.738 -0.030 0.000 1.063 209 Q HN 0.493 nan 8.270 nan 0.000 0.516 210 M N 2.454 121.991 119.600 -0.105 0.000 2.248 210 M HA 0.075 4.556 4.480 0.001 0.000 0.345 210 M C -2.059 174.213 176.300 -0.047 0.000 1.243 210 M CA -1.305 53.943 55.300 -0.086 0.000 1.090 210 M CB 0.048 32.571 32.600 -0.128 0.000 1.683 210 M HN -0.219 nan 8.290 nan 0.000 0.450 211 P HA 0.072 nan 4.420 nan 0.000 0.266 211 P C 0.729 178.030 177.300 0.002 0.000 1.195 211 P CA 0.702 63.799 63.100 -0.005 0.000 0.768 211 P CB 0.706 32.402 31.700 -0.007 0.000 0.838 212 G N 2.246 111.067 108.800 0.035 0.000 3.586 212 G HA2 -0.332 3.629 3.960 0.001 0.000 0.212 212 G HA3 -0.332 3.629 3.960 0.001 0.000 0.212 212 G C 1.161 176.130 174.900 0.114 0.000 1.411 212 G CA 0.266 45.399 45.100 0.056 0.000 0.898 212 G HN 0.466 nan 8.290 nan 0.000 0.575 213 I N 1.603 122.212 120.570 0.066 0.000 2.179 213 I HA -0.123 4.047 4.170 0.001 0.000 0.242 213 I C 2.700 178.914 176.117 0.160 0.000 1.088 213 I CA 2.064 63.433 61.300 0.115 0.000 1.357 213 I CB -0.379 37.593 38.000 -0.048 0.000 1.051 213 I HN 0.390 nan 8.210 nan 0.000 0.409 214 K N 1.059 121.508 120.400 0.082 0.000 2.063 214 K HA -0.241 4.080 4.320 0.001 0.000 0.208 214 K C 1.931 178.585 176.600 0.088 0.000 1.048 214 K CA 1.842 58.174 56.287 0.075 0.000 0.928 214 K CB 0.082 32.604 32.500 0.037 0.000 0.713 214 K HN 0.187 nan 8.250 nan 0.000 0.442 215 E N -0.109 120.156 120.200 0.109 0.000 2.107 215 E HA -0.144 4.206 4.350 0.001 0.000 0.191 215 E C 1.381 178.062 176.600 0.135 0.000 0.982 215 E CA 0.925 57.385 56.400 0.101 0.000 0.809 215 E CB -0.316 29.447 29.700 0.106 0.000 0.756 215 E HN 0.466 nan 8.360 nan 0.000 0.459 216 W N 0.855 122.184 121.300 0.048 0.000 2.358 216 W HA -0.179 4.482 4.660 0.002 0.000 0.303 216 W C 1.184 177.747 176.519 0.073 0.000 1.208 216 W CA 0.927 58.313 57.345 0.069 0.000 1.274 216 W CB -0.007 29.509 29.460 0.093 0.000 1.138 216 W HN 0.016 nan 8.180 nan 0.000 0.515 217 I N 1.456 122.001 120.570 -0.041 0.000 2.286 217 I HA -0.271 3.899 4.170 0.001 0.000 0.248 217 I C 2.236 178.237 176.117 -0.194 0.000 1.115 217 I CA 1.551 62.772 61.300 -0.132 0.000 1.392 217 I CB -1.227 36.816 38.000 0.071 0.000 1.065 217 I HN 0.039 nan 8.210 nan 0.000 0.418 218 K N 0.548 120.875 120.400 -0.123 0.000 2.103 218 K HA -0.163 4.158 4.320 0.001 0.000 0.204 218 K C 2.152 178.650 176.600 -0.170 0.000 1.052 218 K CA 0.939 57.161 56.287 -0.108 0.000 0.945 218 K CB 0.025 32.496 32.500 -0.048 0.000 0.722 218 K HN 0.159 nan 8.250 nan 0.000 0.443 219 K N 1.656 121.918 120.400 -0.230 0.000 2.062 219 K HA -0.096 4.225 4.320 0.001 0.000 0.205 219 K C 0.666 177.024 176.600 -0.403 0.000 1.051 219 K CA 0.494 56.630 56.287 -0.250 0.000 0.941 219 K CB 0.096 32.494 32.500 -0.170 0.000 0.719 219 K HN 0.074 nan 8.250 nan 0.000 0.440 220 R N 1.651 121.708 120.500 -0.738 0.000 2.694 220 R HA 0.142 4.483 4.340 0.001 0.000 0.268 220 R C -2.504 173.574 176.300 -0.369 0.000 1.061 220 R CA -1.542 54.036 56.100 -0.870 0.000 1.133 220 R CB -0.567 28.976 30.300 -1.262 0.000 1.020 220 R HN -0.109 nan 8.270 nan 0.000 0.475 221 P HA 0.011 nan 4.420 nan 0.000 0.265 221 P C -1.034 176.207 177.300 -0.098 0.000 1.193 221 P CA 0.079 63.120 63.100 -0.098 0.000 0.765 221 P CB 0.441 32.131 31.700 -0.017 0.000 0.823 222 K N 2.102 122.449 120.400 -0.089 0.000 2.285 222 K HA 0.368 4.689 4.320 0.001 0.000 0.286 222 K C 0.314 176.863 176.600 -0.085 0.000 1.072 222 K CA -0.263 55.972 56.287 -0.087 0.000 0.913 222 K CB 0.412 32.866 32.500 -0.077 0.000 1.067 222 K HN 0.520 nan 8.250 nan 0.000 0.479 223 T N -1.462 113.028 114.554 -0.108 0.000 2.916 223 T HA 0.146 4.497 4.350 0.001 0.000 0.292 223 T C 0.718 175.284 174.700 -0.223 0.000 1.064 223 T CA -0.818 61.176 62.100 -0.176 0.000 1.011 223 T CB 0.743 69.487 68.868 -0.207 0.000 1.152 223 T HN 0.564 nan 8.240 nan 0.000 0.510 224 Y N 1.036 121.053 120.300 -0.470 0.000 2.293 224 Y HA 0.145 4.696 4.550 0.001 0.000 0.291 224 Y C 0.369 176.069 175.900 -0.332 0.000 1.137 224 Y CA 1.124 58.989 58.100 -0.392 0.000 1.202 224 Y CB 0.052 38.303 38.460 -0.348 0.000 0.990 224 Y HN 0.691 nan 8.280 nan 0.000 0.537 225 F N 0.000 119.896 119.950 -0.089 0.000 2.286 225 F HA 0.000 4.528 4.527 0.001 0.000 0.279 225 F CA 0.000 57.905 58.000 -0.158 0.000 1.383 225 F CB 0.000 38.846 39.000 -0.257 0.000 1.145 225 F HN 0.000 nan 8.300 nan 0.000 0.574