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 2as9_1_B DATA FIRST_RESID 3 DATA SEQUENCE KNVTQVKDTN NFPYNGVVSF KDATGFVIGK NTIITNKHVS KDYKVGDRIT DATA SEQUENCE AHPNGDKGNG GIYKIKSISD YPGDEDISVM NIEEQAVERG PKGFNFNENV DATA SEQUENCE QAFNFAKDAK VDDKIKVIGY PLPAXXSFKQ FESTGTIKRI KDNILNFDAY DATA SEQUENCE IEPGNSGSPV LNSNNEVIGV VYGXXXXXXX XYNGAVYFTP QIKDFIQKHI DATA SEQUENCE EQHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.618 176.600 0.030 0.000 0.988 3 K CA 0.000 56.311 56.287 0.040 0.000 0.838 3 K CB 0.000 32.534 32.500 0.057 0.000 1.064 4 N N 0.728 119.452 118.700 0.040 0.000 2.277 4 N HA 0.699 5.439 4.740 -0.000 0.000 0.286 4 N C -1.420 174.126 175.510 0.060 0.000 1.140 4 N CA -0.631 52.439 53.050 0.033 0.000 0.799 4 N CB 2.321 40.824 38.487 0.027 0.000 1.596 4 N HN 0.154 nan 8.380 nan 0.000 0.473 5 V N 1.428 121.376 119.914 0.056 0.000 2.444 5 V HA 0.779 4.899 4.120 -0.000 0.000 0.294 5 V C -0.285 175.894 176.094 0.142 0.000 1.022 5 V CA -0.428 61.940 62.300 0.114 0.000 0.850 5 V CB 1.250 33.127 31.823 0.090 0.000 0.992 5 V HN 0.926 nan 8.190 nan 0.000 0.426 6 T N 4.166 118.823 114.554 0.172 0.000 2.886 6 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 6 T C -0.570 174.152 174.700 0.037 0.000 1.012 6 T CA -0.465 61.697 62.100 0.103 0.000 0.982 6 T CB 1.906 70.784 68.868 0.017 0.000 1.018 6 T HN 0.701 nan 8.240 nan 0.000 0.451 7 Q N 2.353 122.063 119.800 -0.149 0.000 2.297 7 Q HA 0.304 4.644 4.340 -0.000 0.000 0.267 7 Q C -0.453 175.261 176.000 -0.476 0.000 1.006 7 Q CA -0.351 55.038 55.803 -0.689 0.000 0.896 7 Q CB 0.553 28.899 28.738 -0.654 0.000 1.186 7 Q HN 0.486 nan 8.270 nan 0.000 0.392 8 V N 4.540 124.112 119.914 -0.570 0.000 2.529 8 V HA 0.037 4.157 4.120 -0.000 0.000 0.292 8 V C 1.320 177.148 176.094 -0.444 0.000 1.028 8 V CA 1.009 62.961 62.300 -0.580 0.000 1.074 8 V CB 0.411 31.781 31.823 -0.755 0.000 0.958 8 V HN 0.989 nan 8.190 nan 0.000 0.481 9 K N 3.260 123.442 120.400 -0.364 0.000 2.137 9 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 9 K C 0.772 177.255 176.600 -0.196 0.000 1.052 9 K CA 1.294 57.441 56.287 -0.233 0.000 0.961 9 K CB 0.065 32.467 32.500 -0.164 0.000 0.741 9 K HN 0.727 nan 8.250 nan 0.000 0.452 10 D N -0.182 120.082 120.400 -0.227 0.000 2.542 10 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 10 D C 0.265 176.474 176.300 -0.151 0.000 1.222 10 D CA 0.152 54.066 54.000 -0.143 0.000 0.895 10 D CB 1.734 42.485 40.800 -0.082 0.000 1.207 10 D HN 0.192 nan 8.370 nan 0.000 0.558 11 T N 0.215 114.709 114.554 -0.101 0.000 3.144 11 T HA 0.098 4.448 4.350 -0.000 0.000 0.249 11 T C 0.770 175.362 174.700 -0.180 0.000 1.089 11 T CA -0.185 61.885 62.100 -0.050 0.000 0.989 11 T CB -0.061 68.837 68.868 0.051 0.000 0.992 11 T HN 0.202 nan 8.240 nan 0.000 0.540 12 N N 2.066 120.674 118.700 -0.153 0.000 2.322 12 N HA 0.112 4.852 4.740 -0.000 0.000 0.194 12 N C -0.451 174.968 175.510 -0.152 0.000 1.126 12 N CA 0.047 52.956 53.050 -0.236 0.000 0.845 12 N CB 0.170 38.600 38.487 -0.094 0.000 0.976 12 N HN 0.445 nan 8.380 nan 0.000 0.475 13 N N 0.357 119.025 118.700 -0.052 0.000 2.319 13 N HA 0.188 4.928 4.740 -0.000 0.000 0.305 13 N C -0.810 174.698 175.510 -0.003 0.000 1.103 13 N CA -0.535 52.521 53.050 0.010 0.000 0.815 13 N CB 1.353 39.887 38.487 0.080 0.000 1.288 13 N HN -0.054 nan 8.380 nan 0.000 0.493 14 F N 3.452 123.285 119.950 -0.196 0.000 2.518 14 F HA 0.204 4.731 4.527 -0.000 0.000 0.359 14 F C -0.999 174.560 175.800 -0.402 0.000 1.118 14 F CA -1.238 56.579 58.000 -0.305 0.000 1.287 14 F CB 0.831 39.656 39.000 -0.292 0.000 1.132 14 F HN 0.449 nan 8.300 nan 0.000 0.587 15 P HA -0.048 nan 4.420 nan 0.000 0.251 15 P C 0.893 177.669 177.300 -0.875 0.000 1.223 15 P CA 1.055 63.077 63.100 -1.798 0.000 0.796 15 P CB -0.141 30.813 31.700 -1.245 0.000 1.068 16 Y N 2.176 122.297 120.300 -0.297 0.000 2.274 16 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 16 Y C 2.112 177.952 175.900 -0.100 0.000 1.145 16 Y CA 1.100 59.111 58.100 -0.147 0.000 1.203 16 Y CB -1.218 37.156 38.460 -0.143 0.000 0.984 16 Y HN 0.116 nan 8.280 nan 0.000 0.533 17 N N 0.244 118.889 118.700 -0.091 0.000 2.449 17 N HA 0.024 4.764 4.740 -0.000 0.000 0.191 17 N C 1.205 176.716 175.510 0.002 0.000 1.161 17 N CA 0.829 53.768 53.050 -0.186 0.000 0.863 17 N CB -0.405 37.814 38.487 -0.446 0.000 0.980 17 N HN 0.284 nan 8.380 nan 0.000 0.458 18 G N -0.580 108.198 108.800 -0.037 0.000 3.126 18 G HA2 0.261 4.221 3.960 -0.000 0.000 0.224 18 G HA3 0.261 4.221 3.960 -0.000 0.000 0.224 18 G C -0.325 174.799 174.900 0.373 0.000 1.142 18 G CA -0.201 44.897 45.100 -0.004 0.000 0.759 18 G HN 0.171 nan 8.290 nan 0.000 0.550 19 V N 1.310 121.438 119.914 0.357 0.000 2.483 19 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 19 V C 0.208 176.519 176.094 0.362 0.000 1.035 19 V CA -0.978 61.582 62.300 0.433 0.000 0.896 19 V CB 1.401 33.467 31.823 0.405 0.000 0.986 19 V HN 0.162 nan 8.190 nan 0.000 0.447 20 V N 1.402 121.495 119.914 0.298 0.000 2.919 20 V HA 0.879 4.999 4.120 -0.000 0.000 0.316 20 V C -0.220 175.849 176.094 -0.043 0.000 1.077 20 V CA -0.485 61.861 62.300 0.076 0.000 0.977 20 V CB 2.080 33.894 31.823 -0.014 0.000 1.039 20 V HN 0.801 nan 8.190 nan 0.000 0.441 21 S N 1.645 117.151 115.700 -0.323 0.000 2.482 21 S HA 0.800 5.270 4.470 -0.000 0.000 0.303 21 S C -0.769 173.649 174.600 -0.302 0.000 1.091 21 S CA -0.480 57.507 58.200 -0.355 0.000 1.057 21 S CB 0.655 63.416 63.200 -0.731 0.000 1.031 21 S HN 0.571 nan 8.310 nan 0.000 0.485 22 F N 1.904 121.843 119.950 -0.018 0.000 2.272 22 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 22 F C 2.124 178.010 175.800 0.143 0.000 1.068 22 F CA -0.587 57.388 58.000 -0.041 0.000 1.114 22 F CB 0.021 38.882 39.000 -0.232 0.000 1.611 22 F HN 0.486 nan 8.300 nan 0.000 0.519 23 K N -0.002 120.690 120.400 0.486 0.000 2.155 23 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 23 K C 0.002 176.767 176.600 0.275 0.000 1.052 23 K CA 1.769 58.249 56.287 0.322 0.000 0.948 23 K CB -0.790 31.888 32.500 0.296 0.000 0.728 23 K HN 0.758 nan 8.250 nan 0.000 0.448 24 D N -2.930 117.665 120.400 0.325 0.000 2.740 24 D HA 0.353 4.992 4.640 -0.000 0.000 0.305 24 D C -0.290 176.165 176.300 0.259 0.000 1.583 24 D CA 0.216 54.366 54.000 0.251 0.000 0.790 24 D CB 0.022 40.937 40.800 0.191 0.000 1.187 24 D HN 0.269 nan 8.370 nan 0.000 0.447 25 A N -0.693 122.322 122.820 0.326 0.000 2.536 25 A HA 0.786 5.106 4.320 -0.000 0.000 0.293 25 A C -1.069 176.789 177.584 0.457 0.000 1.119 25 A CA -0.658 51.567 52.037 0.313 0.000 0.654 25 A CB 1.255 20.357 19.000 0.170 0.000 1.291 25 A HN -0.024 nan 8.150 nan 0.000 0.439 26 T N -0.436 114.386 114.554 0.447 0.000 2.924 26 T HA 0.808 5.158 4.350 -0.000 0.000 0.291 26 T C 0.108 175.150 174.700 0.571 0.000 1.045 26 T CA 0.061 62.470 62.100 0.516 0.000 1.015 26 T CB 1.911 71.044 68.868 0.441 0.000 1.103 26 T HN 1.672 nan 8.240 nan 0.000 0.496 27 G N 0.634 109.754 108.800 0.533 0.000 2.727 27 G HA2 0.807 4.767 3.960 -0.000 0.000 0.289 27 G HA3 0.807 4.767 3.960 -0.000 0.000 0.289 27 G C -1.878 173.295 174.900 0.455 0.000 1.418 27 G CA -0.937 44.445 45.100 0.470 0.000 0.818 27 G HN 0.739 nan 8.290 nan 0.000 0.486 28 F N -1.597 118.511 119.950 0.263 0.000 2.631 28 F HA 0.732 5.260 4.527 0.000 0.000 0.308 28 F C -0.868 175.106 175.800 0.290 0.000 1.097 28 F CA -1.510 56.664 58.000 0.290 0.000 0.952 28 F CB 1.425 40.567 39.000 0.238 0.000 1.307 28 F HN 0.394 nan 8.300 nan 0.000 0.450 29 V N 3.079 123.289 119.914 0.493 0.000 2.498 29 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 29 V C 0.178 176.462 176.094 0.318 0.000 1.048 29 V CA 0.052 62.526 62.300 0.289 0.000 0.967 29 V CB 1.138 33.055 31.823 0.156 0.000 0.988 29 V HN 0.865 nan 8.190 nan 0.000 0.473 30 I N 2.910 123.549 120.570 0.115 0.000 4.227 30 I HA 0.615 4.785 4.170 -0.000 0.000 0.334 30 I C 0.743 176.827 176.117 -0.055 0.000 1.341 30 I CA 0.664 61.962 61.300 -0.003 0.000 1.123 30 I CB 0.364 38.273 38.000 -0.152 0.000 1.097 30 I HN 0.764 nan 8.210 nan 0.000 0.399 31 G N -0.891 107.912 108.800 0.005 0.000 2.441 31 G HA2 0.268 4.228 3.960 -0.000 0.000 0.294 31 G HA3 0.268 4.228 3.960 -0.000 0.000 0.294 31 G C -1.425 173.497 174.900 0.036 0.000 1.393 31 G CA -0.779 44.313 45.100 -0.013 0.000 0.796 31 G HN -0.153 nan 8.290 nan 0.000 0.494 32 K N 0.493 120.886 120.400 -0.013 0.000 2.472 32 K HA 0.182 4.502 4.320 -0.000 0.000 0.280 32 K C 1.098 177.790 176.600 0.154 0.000 1.028 32 K CA 0.754 57.033 56.287 -0.013 0.000 1.045 32 K CB -0.340 31.982 32.500 -0.298 0.000 0.902 32 K HN 0.833 nan 8.250 nan 0.000 0.478 33 N N -0.486 118.365 118.700 0.253 0.000 2.708 33 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 33 N C -0.838 174.713 175.510 0.069 0.000 1.123 33 N CA 0.993 54.117 53.050 0.123 0.000 0.739 33 N CB -0.735 37.839 38.487 0.144 0.000 1.113 33 N HN 0.619 nan 8.380 nan 0.000 0.561 34 T N 0.836 115.503 114.554 0.188 0.000 2.879 34 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 34 T C 0.024 174.795 174.700 0.118 0.000 0.993 34 T CA -0.723 61.491 62.100 0.189 0.000 0.975 34 T CB 1.841 70.848 68.868 0.232 0.000 0.981 34 T HN 0.306 nan 8.240 nan 0.000 0.439 35 I N 0.170 120.769 120.570 0.048 0.000 2.846 35 I HA 0.774 4.944 4.170 -0.000 0.000 0.307 35 I C -1.148 174.909 176.117 -0.100 0.000 1.053 35 I CA -1.528 59.762 61.300 -0.017 0.000 1.050 35 I CB 1.745 39.762 38.000 0.027 0.000 1.239 35 I HN 0.515 nan 8.210 nan 0.000 0.439 36 I N 2.600 122.957 120.570 -0.356 0.000 2.530 36 I HA 0.575 4.745 4.170 -0.000 0.000 0.297 36 I C 0.073 176.052 176.117 -0.230 0.000 1.011 36 I CA -0.247 60.839 61.300 -0.357 0.000 1.107 36 I CB 2.172 39.783 38.000 -0.648 0.000 1.285 36 I HN 0.820 nan 8.210 nan 0.000 0.436 37 T N 3.715 118.283 114.554 0.023 0.000 2.587 37 T HA 0.387 4.737 4.350 -0.000 0.000 0.282 37 T C -1.482 173.305 174.700 0.145 0.000 1.018 37 T CA -0.712 61.462 62.100 0.123 0.000 1.120 37 T CB 1.360 70.283 68.868 0.091 0.000 1.538 37 T HN 0.837 nan 8.240 nan 0.000 0.480 38 N N -0.042 118.734 118.700 0.125 0.000 2.619 38 N HA 0.431 5.171 4.740 -0.000 0.000 0.294 38 N C 0.329 175.911 175.510 0.120 0.000 1.279 38 N CA -0.855 52.292 53.050 0.162 0.000 0.867 38 N CB 1.713 40.335 38.487 0.225 0.000 1.329 38 N HN 0.447 nan 8.380 nan 0.000 0.557 39 K N -0.456 120.026 120.400 0.137 0.000 2.217 39 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 39 K C 1.324 177.915 176.600 -0.014 0.000 1.051 39 K CA 1.124 57.437 56.287 0.044 0.000 0.952 39 K CB -0.281 32.214 32.500 -0.009 0.000 0.736 39 K HN 0.479 nan 8.250 nan 0.000 0.453 40 H N -0.176 118.901 119.070 0.011 0.000 2.387 40 H HA -0.093 4.463 4.556 0.000 0.000 0.299 40 H C 1.976 177.306 175.328 0.003 0.000 1.090 40 H CA 1.352 57.405 56.048 0.007 0.000 1.332 40 H CB -0.087 29.685 29.762 0.017 0.000 1.386 40 H HN -0.092 nan 8.280 nan 0.000 0.516 41 V N 0.205 120.175 119.914 0.093 0.000 2.302 41 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 41 V C 2.486 178.579 176.094 -0.003 0.000 1.036 41 V CA 1.721 63.996 62.300 -0.041 0.000 1.020 41 V CB -0.719 30.908 31.823 -0.327 0.000 0.657 41 V HN 0.604 nan 8.190 nan 0.000 0.453 42 S N 1.319 117.000 115.700 -0.030 0.000 2.400 42 S HA -0.242 4.228 4.470 -0.000 0.000 0.232 42 S C 2.132 176.778 174.600 0.077 0.000 1.025 42 S CA 1.859 60.080 58.200 0.035 0.000 0.993 42 S CB -0.705 62.517 63.200 0.037 0.000 0.808 42 S HN 0.619 nan 8.310 nan 0.000 0.478 43 K N 1.272 121.690 120.400 0.031 0.000 2.211 43 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 43 K C 1.565 178.158 176.600 -0.011 0.000 1.047 43 K CA 1.707 57.994 56.287 -0.000 0.000 0.935 43 K CB -1.098 31.377 32.500 -0.042 0.000 0.728 43 K HN 0.635 nan 8.250 nan 0.000 0.452 44 D N -1.951 118.446 120.400 -0.004 0.000 2.350 44 D HA 0.160 4.800 4.640 -0.000 0.000 0.213 44 D C -0.498 175.555 176.300 -0.412 0.000 1.031 44 D CA 0.276 54.166 54.000 -0.183 0.000 0.861 44 D CB 0.095 40.765 40.800 -0.216 0.000 0.926 44 D HN 0.595 nan 8.370 nan 0.000 0.520 45 Y N -0.392 119.910 120.300 0.003 0.000 2.562 45 Y HA 0.427 4.977 4.550 -0.000 0.000 0.343 45 Y C 0.483 176.410 175.900 0.045 0.000 1.025 45 Y CA -0.784 57.345 58.100 0.049 0.000 1.082 45 Y CB 1.821 40.342 38.460 0.102 0.000 1.264 45 Y HN -0.550 nan 8.280 nan 0.000 0.478 46 K N 0.010 120.533 120.400 0.205 0.000 2.444 46 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 46 K C -1.206 175.469 176.600 0.125 0.000 0.993 46 K CA -1.119 55.240 56.287 0.120 0.000 0.847 46 K CB 2.293 34.832 32.500 0.066 0.000 1.340 46 K HN 0.469 nan 8.250 nan 0.000 0.446 47 V N 1.738 121.702 119.914 0.083 0.000 2.617 47 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 47 V C 1.679 177.809 176.094 0.060 0.000 1.040 47 V CA 2.101 64.438 62.300 0.062 0.000 1.149 47 V CB 0.140 31.987 31.823 0.040 0.000 0.914 47 V HN 1.232 nan 8.190 nan 0.000 0.487 48 G N 3.714 112.548 108.800 0.057 0.000 2.234 48 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 48 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 48 G C 0.023 174.969 174.900 0.076 0.000 0.997 48 G CA 0.047 45.179 45.100 0.053 0.000 0.623 48 G HN 0.658 nan 8.290 nan 0.000 0.514 49 D N 0.867 121.339 120.400 0.120 0.000 2.361 49 D HA 0.563 5.203 4.640 -0.000 0.000 0.239 49 D C 0.814 177.201 176.300 0.145 0.000 1.200 49 D CA 0.126 54.233 54.000 0.178 0.000 0.915 49 D CB 0.586 41.590 40.800 0.340 0.000 1.170 49 D HN 0.278 nan 8.370 nan 0.000 0.444 50 R N -0.086 120.501 120.500 0.146 0.000 2.664 50 R HA 0.739 5.079 4.340 -0.000 0.000 0.286 50 R C 0.141 176.448 176.300 0.012 0.000 0.967 50 R CA -0.816 55.326 56.100 0.071 0.000 0.933 50 R CB 0.884 31.218 30.300 0.057 0.000 1.146 50 R HN 0.529 nan 8.270 nan 0.000 0.468 51 I N -2.142 118.390 120.570 -0.063 0.000 2.957 51 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 51 I C -0.378 175.722 176.117 -0.028 0.000 1.063 51 I CA -0.718 60.459 61.300 -0.205 0.000 1.033 51 I CB 3.007 40.739 38.000 -0.447 0.000 1.230 51 I HN 0.452 nan 8.210 nan 0.000 0.447 52 T N 2.529 117.049 114.554 -0.058 0.000 2.841 52 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 52 T C -0.230 174.422 174.700 -0.079 0.000 1.000 52 T CA -0.506 61.592 62.100 -0.003 0.000 0.977 52 T CB 1.602 70.501 68.868 0.052 0.000 0.979 52 T HN 0.832 nan 8.240 nan 0.000 0.446 53 A N 3.956 126.766 122.820 -0.017 0.000 2.354 53 A HA 0.434 4.754 4.320 -0.000 0.000 0.281 53 A C 0.988 178.288 177.584 -0.474 0.000 1.174 53 A CA -0.397 51.542 52.037 -0.163 0.000 0.828 53 A CB -0.663 18.245 19.000 -0.154 0.000 1.099 53 A HN 1.206 nan 8.150 nan 0.000 0.516 54 H N 0.427 119.504 119.070 0.011 0.000 2.445 54 H HA -0.126 4.430 4.556 -0.000 0.000 0.322 54 H C -2.335 172.981 175.328 -0.021 0.000 1.053 54 H CA 0.206 56.296 56.048 0.069 0.000 1.109 54 H CB -1.847 27.960 29.762 0.076 0.000 1.546 54 H HN 0.480 nan 8.280 nan 0.000 0.397 55 P HA 0.093 nan 4.420 nan 0.000 0.272 55 P C 0.111 177.357 177.300 -0.090 0.000 1.223 55 P CA -0.078 62.792 63.100 -0.383 0.000 0.784 55 P CB 0.852 31.719 31.700 -1.389 0.000 0.923 56 N N 0.406 119.077 118.700 -0.048 0.000 2.726 56 N HA 0.307 5.047 4.740 -0.000 0.000 0.253 56 N C 0.695 176.241 175.510 0.059 0.000 1.530 56 N CA 0.464 53.526 53.050 0.019 0.000 0.772 56 N CB 0.049 38.533 38.487 -0.006 0.000 1.220 56 N HN 0.707 nan 8.380 nan 0.000 0.508 57 G N 1.748 110.635 108.800 0.145 0.000 2.651 57 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.315 57 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.315 57 G C 0.390 175.399 174.900 0.182 0.000 1.258 57 G CA 0.688 45.917 45.100 0.216 0.000 1.002 57 G HN 0.477 nan 8.290 nan 0.000 0.551 58 D N 1.034 121.504 120.400 0.117 0.000 2.340 58 D HA 0.114 4.754 4.640 -0.000 0.000 0.220 58 D C 2.151 178.487 176.300 0.059 0.000 1.039 58 D CA 0.443 54.495 54.000 0.087 0.000 0.866 58 D CB 0.109 40.947 40.800 0.065 0.000 0.913 58 D HN 0.533 nan 8.370 nan 0.000 0.523 59 K N 0.251 120.681 120.400 0.050 0.000 2.504 59 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 59 K C 1.179 177.799 176.600 0.034 0.000 1.036 59 K CA 0.294 56.599 56.287 0.030 0.000 0.984 59 K CB 0.421 32.928 32.500 0.013 0.000 0.788 59 K HN 0.135 nan 8.250 nan 0.000 0.488 60 G N 1.693 110.521 108.800 0.047 0.000 2.512 60 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.210 60 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.210 60 G C -1.153 173.757 174.900 0.017 0.000 1.295 60 G CA -0.376 44.746 45.100 0.037 0.000 0.934 60 G HN 0.459 nan 8.290 nan 0.000 0.554 61 N N -2.784 115.911 118.700 -0.009 0.000 3.261 61 N HA 0.575 5.315 4.740 -0.000 0.000 0.248 61 N C 0.633 176.057 175.510 -0.143 0.000 1.498 61 N CA 0.473 53.469 53.050 -0.091 0.000 0.884 61 N CB 0.720 39.120 38.487 -0.145 0.000 1.428 61 N HN 1.511 nan 8.380 nan 0.000 0.517 62 G N -1.821 106.701 108.800 -0.464 0.000 3.233 62 G HA2 0.540 4.500 3.960 -0.000 0.000 0.227 62 G HA3 0.540 4.500 3.960 -0.000 0.000 0.227 62 G C 0.577 175.446 174.900 -0.050 0.000 1.175 62 G CA 0.219 45.113 45.100 -0.343 0.000 0.781 62 G HN 1.197 nan 8.290 nan 0.000 0.542 63 G N -0.556 108.189 108.800 -0.091 0.000 2.497 63 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 63 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 63 G C -0.955 173.798 174.900 -0.245 0.000 1.288 63 G CA -0.913 44.065 45.100 -0.204 0.000 0.899 63 G HN 0.394 nan 8.290 nan 0.000 0.608 64 I N 0.610 120.897 120.570 -0.472 0.000 2.404 64 I HA 0.596 4.766 4.170 -0.000 0.000 0.293 64 I C -0.673 175.131 176.117 -0.523 0.000 0.992 64 I CA -0.792 60.336 61.300 -0.286 0.000 1.149 64 I CB 1.710 39.633 38.000 -0.129 0.000 1.315 64 I HN 0.491 nan 8.210 nan 0.000 0.446 65 Y N 3.084 123.382 120.300 -0.003 0.000 2.477 65 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 65 Y C 0.034 175.896 175.900 -0.064 0.000 0.981 65 Y CA -0.922 57.160 58.100 -0.029 0.000 1.033 65 Y CB 1.896 40.309 38.460 -0.078 0.000 1.245 65 Y HN 0.213 nan 8.280 nan 0.000 0.455 66 K N 2.534 122.982 120.400 0.081 0.000 2.174 66 K HA 0.509 4.829 4.320 -0.000 0.000 0.275 66 K C -0.358 176.238 176.600 -0.007 0.000 1.015 66 K CA -0.645 55.663 56.287 0.035 0.000 0.933 66 K CB 1.044 33.563 32.500 0.031 0.000 1.025 66 K HN 0.577 nan 8.250 nan 0.000 0.463 67 I N 2.561 123.134 120.570 0.005 0.000 2.471 67 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 67 I C 1.666 177.772 176.117 -0.019 0.000 1.079 67 I CA 0.303 61.594 61.300 -0.015 0.000 1.398 67 I CB 0.934 38.965 38.000 0.052 0.000 1.403 67 I HN 0.690 nan 8.210 nan 0.000 0.530 68 K N 3.983 124.344 120.400 -0.065 0.000 2.244 68 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 68 K C 0.186 176.759 176.600 -0.046 0.000 1.052 68 K CA 0.509 56.760 56.287 -0.060 0.000 0.980 68 K CB 0.437 32.877 32.500 -0.100 0.000 0.838 68 K HN 0.777 nan 8.250 nan 0.000 0.481 69 S N -0.617 115.043 115.700 -0.066 0.000 2.565 69 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 69 S C -0.927 173.672 174.600 -0.002 0.000 1.153 69 S CA -1.096 57.093 58.200 -0.019 0.000 0.835 69 S CB 1.333 64.529 63.200 -0.006 0.000 1.122 69 S HN 0.083 nan 8.310 nan 0.000 0.462 70 I N 1.560 122.158 120.570 0.045 0.000 2.499 70 I HA 0.517 4.687 4.170 -0.000 0.000 0.288 70 I C -0.815 175.351 176.117 0.081 0.000 1.048 70 I CA -0.527 60.810 61.300 0.062 0.000 1.062 70 I CB 2.393 40.441 38.000 0.080 0.000 1.238 70 I HN 0.669 nan 8.210 nan 0.000 0.426 71 S N 4.068 119.811 115.700 0.070 0.000 2.774 71 S HA 0.328 4.798 4.470 -0.000 0.000 0.297 71 S C -0.879 173.846 174.600 0.209 0.000 1.143 71 S CA -0.792 57.481 58.200 0.123 0.000 1.090 71 S CB 1.011 64.231 63.200 0.034 0.000 1.019 71 S HN 0.448 nan 8.310 nan 0.000 0.482 72 D N 1.731 122.233 120.400 0.170 0.000 2.399 72 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 72 D C -0.147 176.205 176.300 0.087 0.000 1.133 72 D CA 0.033 54.116 54.000 0.139 0.000 0.890 72 D CB 0.346 41.182 40.800 0.060 0.000 1.201 72 D HN 0.545 nan 8.370 nan 0.000 0.432 73 Y N 2.404 122.582 120.300 -0.202 0.000 2.569 73 Y HA 0.096 4.646 4.550 0.000 0.000 0.332 73 Y C -1.414 174.280 175.900 -0.344 0.000 1.120 73 Y CA -1.371 56.330 58.100 -0.665 0.000 1.416 73 Y CB 0.976 39.123 38.460 -0.521 0.000 1.210 73 Y HN 0.327 nan 8.280 nan 0.000 0.528 74 P HA -0.052 nan 4.420 nan 0.000 0.225 74 P C 0.567 177.572 177.300 -0.492 0.000 1.148 74 P CA 1.120 63.920 63.100 -0.500 0.000 0.779 74 P CB 0.153 31.618 31.700 -0.392 0.000 0.780 75 G N -0.257 108.050 108.800 -0.822 0.000 2.570 75 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.276 75 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.276 75 G C 0.550 175.428 174.900 -0.037 0.000 1.346 75 G CA -0.193 44.722 45.100 -0.308 0.000 1.034 75 G HN -0.026 nan 8.290 nan 0.000 0.512 76 D N -0.369 120.065 120.400 0.056 0.000 2.277 76 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 76 D C 0.695 177.047 176.300 0.086 0.000 0.962 76 D CA 0.515 54.544 54.000 0.047 0.000 0.865 76 D CB 0.110 40.928 40.800 0.030 0.000 0.939 76 D HN 0.329 nan 8.370 nan 0.000 0.510 77 E N 1.140 121.444 120.200 0.173 0.000 2.452 77 E HA -0.035 4.315 4.350 -0.000 0.000 0.261 77 E C 0.046 176.726 176.600 0.133 0.000 0.987 77 E CA 0.199 56.683 56.400 0.140 0.000 0.926 77 E CB 0.419 30.169 29.700 0.082 0.000 0.934 77 E HN -0.146 nan 8.360 nan 0.000 0.452 78 D N 3.191 123.662 120.400 0.118 0.000 2.688 78 D HA 0.154 4.794 4.640 -0.000 0.000 0.228 78 D C -1.010 175.399 176.300 0.182 0.000 1.116 78 D CA -0.044 54.040 54.000 0.140 0.000 1.023 78 D CB -0.697 40.178 40.800 0.124 0.000 1.100 78 D HN 0.276 nan 8.370 nan 0.000 0.487 79 I N -0.314 120.356 120.570 0.166 0.000 2.769 79 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 79 I C -0.226 176.011 176.117 0.201 0.000 1.128 79 I CA -0.928 60.489 61.300 0.195 0.000 1.031 79 I CB 2.305 40.426 38.000 0.202 0.000 1.235 79 I HN -0.115 nan 8.210 nan 0.000 0.423 80 S N 3.371 119.192 115.700 0.201 0.000 2.549 80 S HA 0.835 5.305 4.470 -0.000 0.000 0.280 80 S C -1.035 173.674 174.600 0.182 0.000 1.109 80 S CA -0.626 57.690 58.200 0.194 0.000 0.905 80 S CB 1.755 65.027 63.200 0.120 0.000 1.081 80 S HN 0.671 nan 8.310 nan 0.000 0.477 81 V N 2.591 122.609 119.914 0.172 0.000 2.667 81 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 81 V C -0.632 175.493 176.094 0.052 0.000 1.048 81 V CA -0.758 61.585 62.300 0.072 0.000 0.928 81 V CB 1.395 33.187 31.823 -0.052 0.000 1.004 81 V HN 0.931 nan 8.190 nan 0.000 0.444 82 M N 3.257 122.894 119.600 0.061 0.000 2.518 82 M HA 0.489 4.969 4.480 -0.000 0.000 0.300 82 M C -1.009 175.245 176.300 -0.078 0.000 1.175 82 M CA -0.541 54.768 55.300 0.015 0.000 0.890 82 M CB 2.212 34.835 32.600 0.039 0.000 1.710 82 M HN 0.787 nan 8.290 nan 0.000 0.453 83 N N 2.363 120.885 118.700 -0.297 0.000 2.426 83 N HA 0.454 5.194 4.740 -0.000 0.000 0.275 83 N C -1.636 173.680 175.510 -0.323 0.000 1.019 83 N CA -0.300 52.397 53.050 -0.589 0.000 0.941 83 N CB 0.822 38.764 38.487 -0.907 0.000 1.123 83 N HN 0.514 nan 8.380 nan 0.000 0.486 84 I N 1.595 121.959 120.570 -0.344 0.000 2.377 84 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 84 I C 0.949 176.897 176.117 -0.283 0.000 0.987 84 I CA -0.950 60.108 61.300 -0.402 0.000 1.185 84 I CB 0.336 37.807 38.000 -0.882 0.000 1.341 84 I HN 0.587 nan 8.210 nan 0.000 0.455 85 E N 4.327 124.435 120.200 -0.154 0.000 2.415 85 E HA -0.034 4.316 4.350 -0.000 0.000 0.260 85 E C 0.919 177.534 176.600 0.025 0.000 1.016 85 E CA 0.035 56.412 56.400 -0.038 0.000 0.924 85 E CB 0.016 29.723 29.700 0.013 0.000 0.961 85 E HN 0.754 nan 8.360 nan 0.000 0.459 86 E N 1.464 121.707 120.200 0.070 0.000 2.150 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 86 E C 0.307 177.080 176.600 0.290 0.000 0.985 86 E CA 0.749 57.249 56.400 0.168 0.000 0.814 86 E CB 0.250 30.059 29.700 0.181 0.000 0.752 86 E HN 0.638 nan 8.360 nan 0.000 0.466 87 Q N 0.569 120.511 119.800 0.238 0.000 2.296 87 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 87 Q C -0.738 175.436 176.000 0.289 0.000 0.942 87 Q CA -0.196 55.767 55.803 0.266 0.000 0.939 87 Q CB 1.548 30.367 28.738 0.135 0.000 1.198 87 Q HN 0.231 nan 8.270 nan 0.000 0.429 88 A N 2.790 125.815 122.820 0.342 0.000 2.483 88 A HA 0.140 4.460 4.320 -0.000 0.000 0.238 88 A C 1.269 178.895 177.584 0.069 0.000 1.070 88 A CA -0.290 51.717 52.037 -0.050 0.000 0.770 88 A CB 0.414 19.181 19.000 -0.388 0.000 1.008 88 A HN 0.628 nan 8.150 nan 0.000 0.497 89 V N 1.427 121.292 119.914 -0.083 0.000 2.358 89 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 89 V C 0.946 177.061 176.094 0.034 0.000 1.047 89 V CA 1.884 64.183 62.300 -0.001 0.000 1.035 89 V CB -0.806 30.997 31.823 -0.034 0.000 0.658 89 V HN 0.843 nan 8.190 nan 0.000 0.452 90 E N -0.543 119.586 120.200 -0.119 0.000 2.234 90 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 90 E C -0.467 175.905 176.600 -0.380 0.000 0.877 90 E CA -0.781 55.527 56.400 -0.153 0.000 0.758 90 E CB 2.153 31.780 29.700 -0.121 0.000 1.170 90 E HN 0.180 nan 8.360 nan 0.000 0.415 91 R N 1.083 121.217 120.500 -0.611 0.000 2.697 91 R HA 0.107 4.447 4.340 -0.000 0.000 0.265 91 R C 0.233 176.292 176.300 -0.403 0.000 1.009 91 R CA 0.459 56.050 56.100 -0.848 0.000 1.099 91 R CB 0.430 30.179 30.300 -0.919 0.000 0.965 91 R HN 0.668 nan 8.270 nan 0.000 0.428 92 G N 2.351 110.983 108.800 -0.279 0.000 2.552 92 G HA2 0.293 4.253 3.960 -0.000 0.000 0.318 92 G HA3 0.293 4.253 3.960 -0.000 0.000 0.318 92 G C -1.904 172.937 174.900 -0.098 0.000 1.240 92 G CA -1.064 43.964 45.100 -0.120 0.000 1.002 92 G HN 0.447 nan 8.290 nan 0.000 0.493 93 P HA -0.036 nan 4.420 nan 0.000 0.220 93 P C 0.866 178.158 177.300 -0.014 0.000 1.148 93 P CA 1.131 64.220 63.100 -0.019 0.000 0.803 93 P CB 0.319 32.027 31.700 0.012 0.000 0.782 94 K N -0.174 120.226 120.400 -0.001 0.000 2.500 94 K HA 0.366 4.686 4.320 -0.000 0.000 0.206 94 K C 0.982 177.594 176.600 0.020 0.000 1.034 94 K CA 0.269 56.562 56.287 0.010 0.000 1.179 94 K CB 0.211 32.718 32.500 0.013 0.000 0.884 94 K HN 0.159 nan 8.250 nan 0.000 0.493 95 G N 0.766 109.554 108.800 -0.019 0.000 2.500 95 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.209 95 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.209 95 G C -0.012 174.854 174.900 -0.057 0.000 1.283 95 G CA -0.728 44.368 45.100 -0.006 0.000 0.960 95 G HN 0.136 nan 8.290 nan 0.000 0.528 96 F N 1.495 121.494 119.950 0.081 0.000 2.743 96 F HA 0.267 4.794 4.527 -0.000 0.000 0.297 96 F C 1.700 177.628 175.800 0.213 0.000 1.131 96 F CA 0.500 58.562 58.000 0.103 0.000 1.426 96 F CB 0.312 39.350 39.000 0.062 0.000 1.116 96 F HN 0.360 nan 8.300 nan 0.000 0.583 97 N N 0.846 119.743 118.700 0.330 0.000 2.430 97 N HA -0.074 4.666 4.740 -0.000 0.000 0.265 97 N C 1.035 176.720 175.510 0.291 0.000 1.100 97 N CA 0.004 53.233 53.050 0.298 0.000 0.961 97 N CB 0.504 39.106 38.487 0.191 0.000 1.075 97 N HN 0.208 nan 8.380 nan 0.000 0.478 98 F N 5.318 125.346 119.950 0.130 0.000 2.091 98 F HA -0.269 4.258 4.527 0.000 0.000 0.299 98 F C 1.445 177.145 175.800 -0.167 0.000 1.103 98 F CA 1.845 59.679 58.000 -0.277 0.000 1.228 98 F CB 0.086 38.800 39.000 -0.476 0.000 0.984 98 F HN 0.609 nan 8.300 nan 0.000 0.477 99 N N -0.650 118.007 118.700 -0.071 0.000 2.381 99 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 99 N C 1.457 176.862 175.510 -0.175 0.000 1.025 99 N CA 1.121 54.057 53.050 -0.189 0.000 0.888 99 N CB -0.175 38.268 38.487 -0.073 0.000 0.965 99 N HN 0.209 nan 8.380 nan 0.000 0.438 100 E N 0.125 120.276 120.200 -0.082 0.000 2.285 100 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 100 E C 1.049 177.610 176.600 -0.064 0.000 0.997 100 E CA 0.414 56.783 56.400 -0.052 0.000 0.845 100 E CB -0.186 29.522 29.700 0.013 0.000 0.782 100 E HN 0.472 nan 8.360 nan 0.000 0.491 101 N N 0.225 118.868 118.700 -0.095 0.000 2.254 101 N HA 0.059 4.799 4.740 -0.000 0.000 0.190 101 N C 0.350 175.848 175.510 -0.020 0.000 1.107 101 N CA 0.451 53.488 53.050 -0.021 0.000 0.869 101 N CB 1.318 39.831 38.487 0.042 0.000 0.983 101 N HN 0.330 nan 8.380 nan 0.000 0.487 102 V N -1.771 118.001 119.914 -0.236 0.000 3.141 102 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 102 V C -0.828 175.127 176.094 -0.232 0.000 1.157 102 V CA -0.940 61.218 62.300 -0.238 0.000 1.041 102 V CB 2.505 34.022 31.823 -0.509 0.000 1.071 102 V HN -0.126 nan 8.190 nan 0.000 0.441 103 Q N 1.275 120.961 119.800 -0.189 0.000 2.337 103 Q HA 0.779 5.119 4.340 -0.000 0.000 0.270 103 Q C -0.509 175.338 176.000 -0.256 0.000 1.043 103 Q CA -0.587 55.065 55.803 -0.252 0.000 0.794 103 Q CB 2.063 30.612 28.738 -0.316 0.000 1.281 103 Q HN 1.424 nan 8.270 nan 0.000 0.446 104 A N 3.402 126.066 122.820 -0.261 0.000 2.388 104 A HA 0.470 4.790 4.320 -0.000 0.000 0.257 104 A C -0.818 176.649 177.584 -0.195 0.000 1.095 104 A CA -0.291 51.651 52.037 -0.158 0.000 0.791 104 A CB 0.108 19.041 19.000 -0.112 0.000 1.029 104 A HN 0.685 nan 8.150 nan 0.000 0.489 105 F N 1.557 121.572 119.950 0.108 0.000 2.450 105 F HA 0.180 4.707 4.527 -0.000 0.000 0.339 105 F C 0.984 176.717 175.800 -0.112 0.000 1.146 105 F CA 0.312 58.368 58.000 0.093 0.000 1.267 105 F CB 0.667 39.714 39.000 0.079 0.000 1.178 105 F HN 0.495 nan 8.300 nan 0.000 0.585 106 N N 1.468 120.236 118.700 0.112 0.000 2.487 106 N HA 0.273 5.013 4.740 -0.000 0.000 0.292 106 N C -0.807 174.686 175.510 -0.028 0.000 1.108 106 N CA -0.525 52.510 53.050 -0.025 0.000 0.956 106 N CB 0.756 39.253 38.487 0.017 0.000 1.176 106 N HN 0.334 nan 8.380 nan 0.000 0.484 107 F N 0.995 120.963 119.950 0.031 0.000 2.529 107 F HA 0.166 4.693 4.527 -0.000 0.000 0.365 107 F C 1.517 177.327 175.800 0.017 0.000 1.102 107 F CA -0.636 57.358 58.000 -0.010 0.000 1.271 107 F CB 0.441 39.390 39.000 -0.085 0.000 1.120 107 F HN 0.373 nan 8.300 nan 0.000 0.579 108 A N 3.033 125.998 122.820 0.242 0.000 2.466 108 A HA 0.405 4.725 4.320 -0.000 0.000 0.238 108 A C 1.331 178.985 177.584 0.117 0.000 1.074 108 A CA 0.065 52.191 52.037 0.148 0.000 0.774 108 A CB 0.215 19.291 19.000 0.126 0.000 1.015 108 A HN 0.972 nan 8.150 nan 0.000 0.498 109 K N 0.721 121.170 120.400 0.081 0.000 2.026 109 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 109 K C 0.455 177.079 176.600 0.039 0.000 1.048 109 K CA 2.470 58.788 56.287 0.050 0.000 0.929 109 K CB -0.814 31.714 32.500 0.047 0.000 0.713 109 K HN 1.171 nan 8.250 nan 0.000 0.439 110 D N -4.671 115.778 120.400 0.082 0.000 3.010 110 D HA 0.603 5.243 4.640 -0.000 0.000 0.353 110 D C -0.972 175.452 176.300 0.208 0.000 1.415 110 D CA 0.042 54.138 54.000 0.160 0.000 0.864 110 D CB 0.352 41.254 40.800 0.169 0.000 1.445 110 D HN 0.644 nan 8.370 nan 0.000 0.516 111 A N -1.452 121.535 122.820 0.279 0.000 2.609 111 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 111 A C -1.391 176.219 177.584 0.042 0.000 1.096 111 A CA -0.787 51.336 52.037 0.143 0.000 0.684 111 A CB 1.820 20.914 19.000 0.157 0.000 1.282 111 A HN 0.483 nan 8.150 nan 0.000 0.412 112 K N -0.076 120.323 120.400 -0.001 0.000 2.316 112 K HA 0.618 4.938 4.320 -0.000 0.000 0.251 112 K C -0.448 176.117 176.600 -0.059 0.000 0.934 112 K CA -0.714 55.553 56.287 -0.033 0.000 0.802 112 K CB 1.918 34.409 32.500 -0.014 0.000 1.171 112 K HN 0.874 nan 8.250 nan 0.000 0.426 113 V N 3.335 123.201 119.914 -0.079 0.000 2.752 113 V HA -0.036 4.084 4.120 -0.000 0.000 0.306 113 V C 0.685 176.741 176.094 -0.063 0.000 1.099 113 V CA 1.278 63.528 62.300 -0.084 0.000 1.240 113 V CB -0.195 31.577 31.823 -0.085 0.000 0.887 113 V HN 1.089 nan 8.190 nan 0.000 0.499 114 D N 0.943 121.301 120.400 -0.070 0.000 2.876 114 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 114 D C 0.245 176.522 176.300 -0.039 0.000 1.014 114 D CA 1.074 55.041 54.000 -0.054 0.000 1.012 114 D CB -0.731 40.043 40.800 -0.042 0.000 1.080 114 D HN 0.749 nan 8.370 nan 0.000 0.438 115 D N 1.027 121.405 120.400 -0.037 0.000 2.443 115 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 115 D C 0.421 176.703 176.300 -0.029 0.000 1.136 115 D CA 0.422 54.406 54.000 -0.027 0.000 0.879 115 D CB 0.630 41.418 40.800 -0.020 0.000 1.195 115 D HN -0.169 nan 8.370 nan 0.000 0.443 116 K N 1.506 121.892 120.400 -0.023 0.000 2.297 116 K HA 0.410 4.730 4.320 -0.000 0.000 0.286 116 K C 0.250 176.828 176.600 -0.036 0.000 1.053 116 K CA -0.561 55.712 56.287 -0.023 0.000 0.940 116 K CB 0.105 32.596 32.500 -0.016 0.000 1.019 116 K HN 0.414 nan 8.250 nan 0.000 0.475 117 I N -1.381 119.161 120.570 -0.048 0.000 3.206 117 I HA 0.788 4.958 4.170 -0.000 0.000 0.313 117 I C -0.466 175.594 176.117 -0.094 0.000 1.103 117 I CA -0.992 60.255 61.300 -0.089 0.000 0.985 117 I CB 2.376 40.294 38.000 -0.137 0.000 1.240 117 I HN 0.440 nan 8.210 nan 0.000 0.464 118 K N 0.814 121.129 120.400 -0.142 0.000 2.502 118 K HA 0.906 5.226 4.320 -0.000 0.000 0.257 118 K C -1.685 174.792 176.600 -0.205 0.000 0.938 118 K CA -0.775 55.436 56.287 -0.126 0.000 0.819 118 K CB 1.170 33.620 32.500 -0.082 0.000 1.333 118 K HN 0.710 nan 8.250 nan 0.000 0.434 119 V N 2.373 122.191 119.914 -0.159 0.000 2.495 119 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 119 V C -0.390 175.658 176.094 -0.076 0.000 1.031 119 V CA -0.839 61.351 62.300 -0.184 0.000 0.871 119 V CB 1.226 32.944 31.823 -0.175 0.000 0.988 119 V HN 0.860 nan 8.190 nan 0.000 0.432 120 I N 3.642 124.158 120.570 -0.090 0.000 2.465 120 I HA 0.891 5.061 4.170 -0.000 0.000 0.291 120 I C 0.547 176.662 176.117 -0.005 0.000 1.014 120 I CA -0.061 61.231 61.300 -0.014 0.000 1.093 120 I CB 2.070 40.083 38.000 0.022 0.000 1.267 120 I HN 0.833 nan 8.210 nan 0.000 0.431 121 G N 3.976 112.754 108.800 -0.038 0.000 2.364 121 G HA2 0.292 4.252 3.960 -0.000 0.000 0.286 121 G HA3 0.292 4.252 3.960 -0.000 0.000 0.286 121 G C -2.079 172.671 174.900 -0.250 0.000 1.241 121 G CA -0.474 44.603 45.100 -0.038 0.000 0.887 121 G HN 0.300 nan 8.290 nan 0.000 0.484 122 Y N 1.889 122.318 120.300 0.216 0.000 2.915 122 Y HA 0.367 4.917 4.550 -0.000 0.000 0.350 122 Y C -1.371 174.649 175.900 0.200 0.000 1.061 122 Y CA -1.738 56.507 58.100 0.242 0.000 1.179 122 Y CB 1.955 40.555 38.460 0.233 0.000 1.180 122 Y HN 0.292 nan 8.280 nan 0.000 0.605 123 P HA -0.149 nan 4.420 nan 0.000 0.218 123 P C 0.103 177.462 177.300 0.099 0.000 1.149 123 P CA 1.271 64.424 63.100 0.088 0.000 0.817 123 P CB 0.843 32.508 31.700 -0.059 0.000 0.785 124 L N 0.133 121.442 121.223 0.144 0.000 2.360 124 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 124 L C -2.107 174.886 176.870 0.204 0.000 1.057 124 L CA -2.761 52.164 54.840 0.141 0.000 0.803 124 L CB 0.005 42.144 42.059 0.135 0.000 1.207 124 L HN -0.275 nan 8.230 nan 0.000 0.445 125 P HA 0.013 nan 4.420 nan 0.000 0.265 125 P C -0.333 177.078 177.300 0.185 0.000 1.187 125 P CA -0.087 63.109 63.100 0.160 0.000 0.766 125 P CB 0.472 32.236 31.700 0.107 0.000 0.820 130 F N 2.231 122.314 119.950 0.221 0.000 3.034 130 F HA -0.096 4.431 4.527 -0.000 0.000 0.286 130 F C -0.273 175.729 175.800 0.337 0.000 0.804 130 F CA 1.343 59.469 58.000 0.210 0.000 1.161 130 F CB -1.415 37.642 39.000 0.095 0.000 1.317 130 F HN 0.324 nan 8.300 nan 0.000 0.453 131 K N 0.530 121.205 120.400 0.459 0.000 2.164 131 K HA 0.434 4.754 4.320 -0.000 0.000 0.258 131 K C 0.156 176.808 176.600 0.087 0.000 0.951 131 K CA -0.750 55.668 56.287 0.219 0.000 0.844 131 K CB 1.932 34.471 32.500 0.064 0.000 1.099 131 K HN 0.201 nan 8.250 nan 0.000 0.435 132 Q N 2.122 121.758 119.800 -0.273 0.000 2.259 132 Q HA 0.322 4.662 4.340 -0.000 0.000 0.249 132 Q C -1.317 174.361 176.000 -0.538 0.000 0.914 132 Q CA -0.327 55.117 55.803 -0.599 0.000 0.904 132 Q CB 0.611 29.024 28.738 -0.541 0.000 1.213 132 Q HN 0.357 nan 8.270 nan 0.000 0.428 133 F N 1.017 120.812 119.950 -0.259 0.000 2.563 133 F HA 0.341 4.868 4.527 -0.000 0.000 0.316 133 F C -0.167 175.585 175.800 -0.080 0.000 1.076 133 F CA -0.783 57.144 58.000 -0.122 0.000 0.921 133 F CB 1.989 40.964 39.000 -0.041 0.000 1.209 133 F HN 0.478 nan 8.300 nan 0.000 0.462 134 E N 1.199 121.476 120.200 0.128 0.000 2.158 134 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 134 E C -1.454 175.222 176.600 0.126 0.000 0.911 134 E CA -0.421 56.045 56.400 0.110 0.000 0.767 134 E CB 1.606 31.370 29.700 0.107 0.000 1.120 134 E HN 0.496 nan 8.360 nan 0.000 0.405 135 S N 3.233 118.994 115.700 0.102 0.000 2.605 135 S HA 0.406 4.876 4.470 -0.000 0.000 0.308 135 S C -0.667 173.976 174.600 0.072 0.000 1.113 135 S CA -0.587 57.683 58.200 0.118 0.000 1.049 135 S CB 1.113 64.414 63.200 0.167 0.000 1.001 135 S HN 0.583 nan 8.310 nan 0.000 0.480 136 T N 1.956 116.553 114.554 0.072 0.000 2.943 136 T HA 0.923 5.273 4.350 -0.000 0.000 0.284 136 T C 0.552 175.293 174.700 0.068 0.000 1.015 136 T CA -0.114 62.012 62.100 0.044 0.000 1.042 136 T CB 1.379 70.266 68.868 0.031 0.000 1.055 136 T HN 1.034 nan 8.240 nan 0.000 0.500 137 G N 0.309 109.139 108.800 0.049 0.000 2.500 137 G HA2 0.578 4.538 3.960 -0.000 0.000 0.299 137 G HA3 0.578 4.538 3.960 -0.000 0.000 0.299 137 G C -1.302 173.617 174.900 0.033 0.000 1.242 137 G CA -0.699 44.443 45.100 0.071 0.000 0.859 137 G HN 0.890 nan 8.290 nan 0.000 0.481 138 T N 0.352 114.925 114.554 0.031 0.000 2.903 138 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 138 T C -0.227 174.457 174.700 -0.027 0.000 1.093 138 T CA -0.317 61.773 62.100 -0.017 0.000 1.002 138 T CB 1.643 70.485 68.868 -0.043 0.000 1.127 138 T HN 0.490 nan 8.240 nan 0.000 0.488 139 I N 3.009 123.550 120.570 -0.048 0.000 2.496 139 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 139 I C 1.105 177.132 176.117 -0.150 0.000 1.080 139 I CA -0.203 61.056 61.300 -0.068 0.000 1.404 139 I CB 0.738 38.695 38.000 -0.071 0.000 1.403 139 I HN 0.455 nan 8.210 nan 0.000 0.539 140 K N 5.199 125.462 120.400 -0.228 0.000 2.365 140 K HA 0.279 4.599 4.320 -0.000 0.000 0.195 140 K C 0.408 176.884 176.600 -0.207 0.000 1.079 140 K CA 0.357 56.440 56.287 -0.340 0.000 0.979 140 K CB 0.515 32.521 32.500 -0.824 0.000 0.929 140 K HN 0.526 nan 8.250 nan 0.000 0.523 141 R N 0.115 120.518 120.500 -0.161 0.000 2.561 141 R HA 0.434 4.774 4.340 -0.000 0.000 0.266 141 R C -1.637 174.569 176.300 -0.155 0.000 1.091 141 R CA -0.355 55.674 56.100 -0.119 0.000 0.927 141 R CB 1.258 31.519 30.300 -0.066 0.000 1.240 141 R HN -0.084 nan 8.270 nan 0.000 0.449 142 I N 3.029 123.489 120.570 -0.184 0.000 2.468 142 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 142 I C -0.639 175.365 176.117 -0.188 0.000 1.038 142 I CA -0.426 60.698 61.300 -0.294 0.000 1.083 142 I CB 1.800 39.500 38.000 -0.501 0.000 1.223 142 I HN 0.689 nan 8.210 nan 0.000 0.443 143 K N 3.576 123.900 120.400 -0.126 0.000 2.579 143 K HA 0.709 5.029 4.320 -0.000 0.000 0.250 143 K C 0.100 176.701 176.600 0.001 0.000 0.952 143 K CA 0.191 56.450 56.287 -0.047 0.000 0.857 143 K CB 0.558 33.048 32.500 -0.017 0.000 1.123 143 K HN 0.936 nan 8.250 nan 0.000 0.433 144 D N 1.545 121.964 120.400 0.032 0.000 4.230 144 D HA -0.275 4.365 4.640 -0.000 0.000 0.138 144 D C 0.692 177.094 176.300 0.170 0.000 0.772 144 D CA 1.656 55.711 54.000 0.091 0.000 1.136 144 D CB -1.288 nan 40.800 nan 0.000 0.547 144 D HN 0.685 nan 8.370 nan 0.000 0.537 145 N N 1.068 119.854 118.700 0.143 0.000 2.238 145 N HA 0.390 5.130 4.740 -0.000 0.000 0.222 145 N C -0.337 175.271 175.510 0.162 0.000 1.133 145 N CA 0.180 53.331 53.050 0.168 0.000 0.854 145 N CB 0.542 39.089 38.487 0.099 0.000 1.041 145 N HN 0.774 nan 8.380 nan 0.000 0.510 146 I N 1.275 121.915 120.570 0.118 0.000 2.377 146 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 146 I C -0.524 175.574 176.117 -0.033 0.000 0.987 146 I CA -0.708 60.639 61.300 0.078 0.000 1.185 146 I CB 2.216 40.273 38.000 0.095 0.000 1.341 146 I HN -0.194 nan 8.210 nan 0.000 0.455 147 L N 7.166 128.352 121.223 -0.062 0.000 2.325 147 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 147 L C -1.199 175.644 176.870 -0.044 0.000 1.004 147 L CA -0.232 54.554 54.840 -0.090 0.000 0.823 147 L CB 1.284 43.331 42.059 -0.020 0.000 1.236 147 L HN 0.626 nan 8.230 nan 0.000 0.415 148 N N 5.972 124.639 118.700 -0.055 0.000 2.399 148 N HA 0.593 5.333 4.740 -0.000 0.000 0.295 148 N C -0.955 174.529 175.510 -0.042 0.000 1.048 148 N CA -0.061 52.942 53.050 -0.078 0.000 0.886 148 N CB 2.072 40.521 38.487 -0.063 0.000 1.185 148 N HN 0.553 nan 8.380 nan 0.000 0.487 149 F N -0.772 119.094 119.950 -0.141 0.000 2.626 149 F HA 0.421 4.948 4.527 -0.000 0.000 0.311 149 F C 0.126 175.879 175.800 -0.078 0.000 1.088 149 F CA -1.124 56.782 58.000 -0.157 0.000 0.949 149 F CB 1.050 39.975 39.000 -0.125 0.000 1.322 149 F HN 0.218 nan 8.300 nan 0.000 0.461 150 D N 0.879 121.310 120.400 0.051 0.000 2.402 150 D HA 0.297 4.937 4.640 -0.000 0.000 0.216 150 D C 0.348 176.767 176.300 0.198 0.000 1.128 150 D CA 0.003 54.061 54.000 0.097 0.000 0.833 150 D CB 0.054 40.905 40.800 0.085 0.000 0.971 150 D HN 0.799 nan 8.370 nan 0.000 0.503 151 A N 0.554 123.601 122.820 0.378 0.000 2.462 151 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 151 A C -0.430 177.341 177.584 0.311 0.000 1.076 151 A CA -0.474 51.760 52.037 0.329 0.000 0.773 151 A CB -0.197 18.975 19.000 0.287 0.000 1.010 151 A HN 0.392 nan 8.150 nan 0.000 0.493 152 Y N 2.782 123.160 120.300 0.129 0.000 2.526 152 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 152 Y C 0.226 176.184 175.900 0.098 0.000 1.156 152 Y CA 0.492 58.642 58.100 0.083 0.000 1.419 152 Y CB 0.205 38.691 38.460 0.042 0.000 1.250 152 Y HN 0.650 nan 8.280 nan 0.000 0.540 153 I N 2.275 122.521 120.570 -0.540 0.000 3.074 153 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 153 I C -1.378 174.376 176.117 -0.606 0.000 1.153 153 I CA -1.089 59.982 61.300 -0.383 0.000 0.993 153 I CB 2.654 40.617 38.000 -0.062 0.000 1.237 153 I HN 0.508 nan 8.210 nan 0.000 0.443 154 E N 2.557 122.577 120.200 -0.300 0.000 2.378 154 E HA 0.387 4.737 4.350 -0.000 0.000 0.265 154 E C -2.220 174.342 176.600 -0.064 0.000 0.932 154 E CA -1.777 54.510 56.400 -0.188 0.000 0.795 154 E CB 2.076 31.708 29.700 -0.114 0.000 1.296 154 E HN 0.398 nan 8.360 nan 0.000 0.438 155 P HA -0.209 nan 4.420 nan 0.000 0.218 155 P C 1.164 178.502 177.300 0.062 0.000 1.152 155 P CA 1.644 64.752 63.100 0.014 0.000 0.857 155 P CB 0.044 31.757 31.700 0.023 0.000 0.787 156 G N -0.964 107.890 108.800 0.091 0.000 2.509 156 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 156 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 156 G C 1.431 176.442 174.900 0.185 0.000 1.124 156 G CA 0.298 45.495 45.100 0.162 0.000 0.776 156 G HN 0.272 nan 8.290 nan 0.000 0.547 157 N N 0.694 119.470 118.700 0.127 0.000 2.573 157 N HA -0.047 4.693 4.740 -0.000 0.000 0.187 157 N C 1.069 176.665 175.510 0.144 0.000 1.107 157 N CA 0.164 53.293 53.050 0.132 0.000 0.918 157 N CB -0.010 38.525 38.487 0.080 0.000 0.966 157 N HN 0.154 nan 8.380 nan 0.000 0.448 158 S N -0.278 115.500 115.700 0.130 0.000 2.737 158 S HA 0.177 4.647 4.470 -0.000 0.000 0.315 158 S C 1.315 176.023 174.600 0.179 0.000 1.236 158 S CA 0.884 59.160 58.200 0.128 0.000 1.093 158 S CB -0.318 62.935 63.200 0.089 0.000 0.832 158 S HN 0.622 nan 8.310 nan 0.000 0.507 159 G N 3.577 112.499 108.800 0.203 0.000 2.175 159 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 159 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 159 G C 0.204 175.329 174.900 0.375 0.000 0.982 159 G CA 0.121 45.386 45.100 0.275 0.000 0.641 159 G HN 0.864 nan 8.290 nan 0.000 0.527 160 S N 2.720 118.573 115.700 0.255 0.000 2.576 160 S HA 0.524 4.994 4.470 -0.000 0.000 0.276 160 S C -1.739 172.849 174.600 -0.020 0.000 1.339 160 S CA -0.452 57.848 58.200 0.167 0.000 1.039 160 S CB 1.536 64.776 63.200 0.066 0.000 0.902 160 S HN 0.388 nan 8.310 nan 0.000 0.516 161 P HA 0.193 nan 4.420 nan 0.000 0.275 161 P C -1.078 175.888 177.300 -0.557 0.000 1.227 161 P CA -0.340 62.227 63.100 -0.890 0.000 0.781 161 P CB 0.524 31.310 31.700 -1.523 0.000 0.906 162 V N 4.868 124.483 119.914 -0.499 0.000 2.350 162 V HA 0.265 4.385 4.120 -0.000 0.000 0.276 162 V C 0.607 176.475 176.094 -0.376 0.000 1.028 162 V CA -0.401 61.619 62.300 -0.467 0.000 0.860 162 V CB 0.620 32.141 31.823 -0.504 0.000 0.990 162 V HN 0.375 nan 8.190 nan 0.000 0.453 163 L N 5.466 126.485 121.223 -0.340 0.000 2.331 163 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 163 L C 0.717 177.497 176.870 -0.149 0.000 1.022 163 L CA -0.507 54.180 54.840 -0.255 0.000 0.812 163 L CB 1.603 43.498 42.059 -0.272 0.000 1.257 163 L HN 0.799 nan 8.230 nan 0.000 0.435 164 N N -0.471 118.181 118.700 -0.081 0.000 2.366 164 N HA 0.077 4.817 4.740 -0.000 0.000 0.277 164 N C 0.820 176.309 175.510 -0.035 0.000 1.275 164 N CA -0.176 52.849 53.050 -0.041 0.000 0.964 164 N CB 0.705 39.192 38.487 0.000 0.000 1.167 164 N HN 0.633 nan 8.380 nan 0.000 0.568 165 S N -1.053 114.636 115.700 -0.018 0.000 2.515 165 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 165 S C 0.601 175.199 174.600 -0.004 0.000 0.987 165 S CA 0.233 58.424 58.200 -0.015 0.000 0.936 165 S CB -0.424 62.771 63.200 -0.009 0.000 0.766 165 S HN 0.555 nan 8.310 nan 0.000 0.528 166 N N 2.180 120.888 118.700 0.013 0.000 2.279 166 N HA 0.173 4.913 4.740 -0.000 0.000 0.226 166 N C -0.551 175.003 175.510 0.074 0.000 1.126 166 N CA -0.056 53.016 53.050 0.036 0.000 0.846 166 N CB -0.040 38.470 38.487 0.038 0.000 1.050 166 N HN 0.269 nan 8.380 nan 0.000 0.502 167 N N 1.186 119.912 118.700 0.043 0.000 2.725 167 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 167 N C -0.745 174.891 175.510 0.211 0.000 1.103 167 N CA 0.995 54.090 53.050 0.074 0.000 0.707 167 N CB -1.159 37.359 38.487 0.051 0.000 1.043 167 N HN 0.577 nan 8.380 nan 0.000 0.553 168 E N -0.372 119.898 120.200 0.117 0.000 2.242 168 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 168 E C 0.034 176.642 176.600 0.013 0.000 1.002 168 E CA -0.821 55.654 56.400 0.126 0.000 0.841 168 E CB 1.710 31.475 29.700 0.108 0.000 1.109 168 E HN -0.081 nan 8.360 nan 0.000 0.394 169 V N 4.108 124.017 119.914 -0.009 0.000 2.432 169 V HA 0.078 4.198 4.120 -0.000 0.000 0.271 169 V C 0.840 177.047 176.094 0.188 0.000 1.046 169 V CA 0.231 62.476 62.300 -0.092 0.000 0.945 169 V CB 0.641 32.343 31.823 -0.202 0.000 0.992 169 V HN 0.698 nan 8.190 nan 0.000 0.471 170 I N 3.008 123.645 120.570 0.111 0.000 3.265 170 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 170 I C 1.183 177.393 176.117 0.155 0.000 1.207 170 I CA 0.826 62.233 61.300 0.178 0.000 1.449 170 I CB 0.351 38.413 38.000 0.103 0.000 1.121 170 I HN 0.774 nan 8.210 nan 0.000 0.442 171 G N -0.072 108.727 108.800 -0.002 0.000 2.488 171 G HA2 0.462 4.422 3.960 -0.000 0.000 0.301 171 G HA3 0.462 4.422 3.960 -0.000 0.000 0.301 171 G C -2.040 172.700 174.900 -0.267 0.000 1.339 171 G CA -0.346 44.508 45.100 -0.410 0.000 0.803 171 G HN -0.245 nan 8.290 nan 0.000 0.482 172 V N 0.382 120.133 119.914 -0.273 0.000 2.531 172 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 172 V C -0.105 176.001 176.094 0.020 0.000 1.034 172 V CA -0.663 61.661 62.300 0.041 0.000 0.865 172 V CB 1.431 33.460 31.823 0.344 0.000 0.995 172 V HN 0.806 nan 8.190 nan 0.000 0.424 173 V N 8.221 128.163 119.914 0.046 0.000 2.599 173 V HA 0.086 4.206 4.120 -0.000 0.000 0.300 173 V C 0.327 176.532 176.094 0.185 0.000 1.034 173 V CA 0.280 62.637 62.300 0.095 0.000 1.115 173 V CB -0.100 31.797 31.823 0.123 0.000 0.934 173 V HN 0.801 nan 8.190 nan 0.000 0.485 174 Y N 2.604 122.952 120.300 0.080 0.000 2.652 174 Y HA 0.221 4.771 4.550 0.000 0.000 0.344 174 Y C 1.442 177.281 175.900 -0.102 0.000 1.254 174 Y CA -0.047 58.049 58.100 -0.005 0.000 1.480 174 Y CB 0.572 39.012 38.460 -0.033 0.000 1.345 174 Y HN 0.792 nan 8.280 nan 0.000 0.617 185 N N 0.417 118.898 118.700 -0.366 0.000 2.503 185 N HA 0.456 5.196 4.740 -0.000 0.000 0.267 185 N C -0.201 174.866 175.510 -0.738 0.000 1.214 185 N CA 0.255 52.912 53.050 -0.656 0.000 0.959 185 N CB 1.280 39.125 38.487 -1.071 0.000 1.142 185 N HN 0.817 nan 8.380 nan 0.000 0.455 186 G N -1.218 107.300 108.800 -0.469 0.000 2.448 186 G HA2 0.714 4.674 3.960 -0.000 0.000 0.324 186 G HA3 0.714 4.674 3.960 -0.000 0.000 0.324 186 G C -1.293 173.123 174.900 -0.806 0.000 1.203 186 G CA -0.451 44.308 45.100 -0.569 0.000 0.954 186 G HN 0.645 nan 8.290 nan 0.000 0.480 187 A N 0.673 123.000 122.820 -0.823 0.000 2.539 187 A HA 0.702 5.022 4.320 -0.000 0.000 0.296 187 A C -0.683 176.624 177.584 -0.462 0.000 1.073 187 A CA -0.525 51.174 52.037 -0.563 0.000 0.700 187 A CB 1.702 20.632 19.000 -0.117 0.000 1.296 187 A HN 1.072 nan 8.150 nan 0.000 0.405 188 V N 2.004 121.817 119.914 -0.168 0.000 2.479 188 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 188 V C -0.158 175.789 176.094 -0.245 0.000 1.031 188 V CA 0.339 62.603 62.300 -0.059 0.000 1.038 188 V CB 0.116 31.913 31.823 -0.043 0.000 0.981 188 V HN 0.748 nan 8.190 nan 0.000 0.478 189 Y N 5.725 125.877 120.300 -0.247 0.000 2.393 189 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 189 Y C 0.130 175.895 175.900 -0.225 0.000 1.029 189 Y CA -0.681 57.281 58.100 -0.230 0.000 1.239 189 Y CB 0.463 38.864 38.460 -0.098 0.000 1.170 189 Y HN 0.559 nan 8.280 nan 0.000 0.515 190 F N 5.209 124.925 119.950 -0.389 0.000 2.506 190 F HA 0.164 4.691 4.527 -0.000 0.000 0.371 190 F C 0.829 176.238 175.800 -0.651 0.000 1.078 190 F CA 0.048 57.782 58.000 -0.443 0.000 1.195 190 F CB 0.658 39.435 39.000 -0.370 0.000 1.099 190 F HN 0.501 nan 8.300 nan 0.000 0.548 191 T N 0.735 115.154 114.554 -0.225 0.000 2.888 191 T HA 0.378 4.728 4.350 -0.000 0.000 0.288 191 T C -2.176 172.428 174.700 -0.160 0.000 1.063 191 T CA -2.186 59.790 62.100 -0.207 0.000 1.010 191 T CB 1.895 70.708 68.868 -0.092 0.000 1.214 191 T HN 0.087 nan 8.240 nan 0.000 0.533 192 P HA -0.124 nan 4.420 nan 0.000 0.216 192 P C 2.173 179.443 177.300 -0.051 0.000 1.157 192 P CA 2.460 65.509 63.100 -0.084 0.000 0.880 192 P CB -0.298 31.381 31.700 -0.035 0.000 0.791 193 Q N -0.381 119.412 119.800 -0.012 0.000 2.084 193 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 193 Q C 2.122 178.150 176.000 0.048 0.000 0.978 193 Q CA 1.878 57.713 55.803 0.053 0.000 0.844 193 Q CB -1.800 26.997 28.738 0.099 0.000 0.898 193 Q HN 0.280 nan 8.270 nan 0.000 0.426 194 I N -0.047 120.469 120.570 -0.091 0.000 2.286 194 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 194 I C 2.585 178.680 176.117 -0.035 0.000 1.104 194 I CA 1.435 62.629 61.300 -0.177 0.000 1.397 194 I CB -0.136 37.748 38.000 -0.194 0.000 1.072 194 I HN 0.317 nan 8.210 nan 0.000 0.417 195 K N 0.389 120.665 120.400 -0.206 0.000 2.097 195 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 195 K C 1.734 178.277 176.600 -0.096 0.000 1.049 195 K CA 1.811 57.858 56.287 -0.400 0.000 0.933 195 K CB -0.252 31.854 32.500 -0.657 0.000 0.717 195 K HN 0.217 nan 8.250 nan 0.000 0.442 196 D N 0.496 120.891 120.400 -0.007 0.000 2.117 196 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 196 D C 1.660 178.049 176.300 0.149 0.000 0.987 196 D CA 0.860 54.899 54.000 0.064 0.000 0.829 196 D CB -0.070 40.777 40.800 0.079 0.000 0.961 196 D HN 0.112 nan 8.370 nan 0.000 0.460 197 F N 0.899 120.908 119.950 0.098 0.000 2.069 197 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 197 F C 2.050 177.978 175.800 0.214 0.000 1.113 197 F CA 1.474 59.597 58.000 0.206 0.000 1.214 197 F CB -0.453 38.747 39.000 0.332 0.000 0.978 197 F HN -0.006 nan 8.300 nan 0.000 0.474 198 I N 0.539 121.166 120.570 0.095 0.000 2.163 198 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 198 I C 2.984 179.077 176.117 -0.039 0.000 1.085 198 I CA 1.832 63.125 61.300 -0.011 0.000 1.347 198 I CB -1.440 36.661 38.000 0.169 0.000 1.044 198 I HN 0.409 nan 8.210 nan 0.000 0.408 199 Q N 0.924 120.735 119.800 0.019 0.000 2.096 199 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 199 Q C 2.388 178.341 176.000 -0.078 0.000 0.982 199 Q CA 2.361 58.162 55.803 -0.004 0.000 0.850 199 Q CB -1.093 27.660 28.738 0.025 0.000 0.901 199 Q HN 0.466 nan 8.270 nan 0.000 0.422 200 K N -0.392 119.950 120.400 -0.097 0.000 2.097 200 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 200 K C 2.024 178.435 176.600 -0.315 0.000 1.049 200 K CA 1.093 57.281 56.287 -0.166 0.000 0.933 200 K CB -0.601 31.817 32.500 -0.138 0.000 0.717 200 K HN 0.870 nan 8.250 nan 0.000 0.442 201 H N -0.403 118.437 119.070 -0.384 0.000 2.363 201 H HA 0.139 4.695 4.556 -0.000 0.000 0.301 201 H C 2.250 177.087 175.328 -0.818 0.000 1.074 201 H CA 1.707 57.406 56.048 -0.583 0.000 1.354 201 H CB -0.151 29.255 29.762 -0.594 0.000 1.397 201 H HN 0.196 nan 8.280 nan 0.000 0.516 202 I N 1.153 121.497 120.570 -0.377 0.000 2.194 202 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 202 I C 2.288 178.310 176.117 -0.158 0.000 1.093 202 I CA 1.389 62.541 61.300 -0.248 0.000 1.355 202 I CB -0.242 37.700 38.000 -0.097 0.000 1.046 202 I HN 0.266 nan 8.210 nan 0.000 0.413 203 E N 0.091 120.207 120.200 -0.140 0.000 2.160 203 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 203 E C 2.144 178.719 176.600 -0.042 0.000 0.991 203 E CA 0.940 57.296 56.400 -0.074 0.000 0.810 203 E CB 0.030 29.684 29.700 -0.077 0.000 0.742 203 E HN 0.473 nan 8.360 nan 0.000 0.466 204 Q N -0.737 119.004 119.800 -0.097 0.000 2.302 204 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 204 Q C 1.601 177.689 176.000 0.147 0.000 0.936 204 Q CA 0.939 56.742 55.803 0.001 0.000 0.886 204 Q CB -0.064 28.651 28.738 -0.039 0.000 0.986 204 Q HN 0.611 nan 8.270 nan 0.000 0.487 205 H N -1.131 117.969 119.070 0.050 0.000 2.462 205 H HA 0.032 4.588 4.556 -0.000 0.000 0.292 205 H C 0.403 175.807 175.328 0.128 0.000 1.049 205 H CA 0.533 56.625 56.048 0.075 0.000 1.334 205 H CB 0.452 30.261 29.762 0.078 0.000 1.404 205 H HN 0.067 nan 8.280 nan 0.000 0.544 206 H N -0.792 118.364 119.070 0.143 0.000 3.086 206 H HA 0.077 4.633 4.556 0.000 0.000 0.353 206 H C -1.031 174.360 175.328 0.104 0.000 1.134 206 H CA -0.606 55.511 56.048 0.114 0.000 1.248 206 H CB 1.208 31.030 29.762 0.099 0.000 1.878 206 H HN 0.258 nan 8.280 nan 0.000 0.527 207 H N 0.000 119.091 119.070 0.035 0.000 2.539 207 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 207 H CA 0.000 56.093 56.048 0.076 0.000 1.023 207 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496