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 1nbo_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.604 176.600 0.006 0.000 0.988 0 K CA 0.000 56.289 56.287 0.003 0.000 0.838 0 K CB 0.000 32.501 32.500 0.002 0.000 1.064 1 L N 4.056 125.283 121.223 0.006 0.000 2.313 1 L HA 0.279 4.619 4.340 0.000 0.000 0.282 1 L C -0.629 176.236 176.870 -0.009 0.000 1.092 1 L CA 0.338 55.182 54.840 0.006 0.000 0.831 1 L CB 0.806 42.870 42.059 0.009 0.000 1.159 1 L HN 0.012 nan 8.230 nan 0.000 0.442 2 K N 4.416 124.805 120.400 -0.020 0.000 2.336 2 K HA 0.226 4.546 4.320 0.000 0.000 0.290 2 K C -0.928 175.618 176.600 -0.089 0.000 1.067 2 K CA -0.150 56.111 56.287 -0.043 0.000 0.962 2 K CB 0.414 32.889 32.500 -0.041 0.000 1.008 2 K HN 0.409 nan 8.250 nan 0.000 0.467 3 V N 2.541 122.406 119.914 -0.081 0.000 2.483 3 V HA 0.504 4.624 4.120 0.000 0.000 0.295 3 V C -0.143 175.837 176.094 -0.190 0.000 1.035 3 V CA -0.773 61.455 62.300 -0.119 0.000 0.896 3 V CB 1.619 33.438 31.823 -0.006 0.000 0.986 3 V HN 0.808 nan 8.190 nan 0.000 0.447 4 A N 5.675 128.285 122.820 -0.350 0.000 2.355 4 A HA 0.863 5.183 4.320 0.000 0.000 0.317 4 A C -0.843 176.538 177.584 -0.338 0.000 1.094 4 A CA -0.571 51.183 52.037 -0.471 0.000 0.764 4 A CB 0.942 19.260 19.000 -1.137 0.000 1.230 4 A HN 0.747 nan 8.150 nan 0.000 0.448 5 I N 2.192 122.667 120.570 -0.159 0.000 2.339 5 I HA 0.222 4.392 4.170 0.000 0.000 0.290 5 I C -0.316 175.834 176.117 0.055 0.000 0.994 5 I CA -0.501 60.764 61.300 -0.059 0.000 1.191 5 I CB 1.634 39.689 38.000 0.092 0.000 1.343 5 I HN 0.690 nan 8.210 nan 0.000 0.458 6 N N 4.888 123.630 118.700 0.070 0.000 2.501 6 N HA 0.569 5.309 4.740 0.000 0.000 0.245 6 N C -0.283 175.366 175.510 0.232 0.000 0.974 6 N CA 0.073 53.257 53.050 0.225 0.000 0.941 6 N CB 1.176 39.830 38.487 0.278 0.000 1.122 6 N HN 0.833 nan 8.380 nan 0.000 0.507 7 G N 2.967 111.921 108.800 0.257 0.000 2.860 7 G HA2 -0.199 3.761 3.960 0.000 0.000 0.547 7 G HA3 -0.199 3.761 3.960 0.000 0.000 0.547 7 G C -0.678 174.398 174.900 0.293 0.000 1.103 7 G CA -0.811 44.436 45.100 0.244 0.000 1.126 7 G HN 0.490 nan 8.290 nan 0.000 0.490 8 F N 3.421 123.436 119.950 0.108 0.000 2.833 8 F HA 0.498 5.025 4.527 0.000 0.000 0.327 8 F C 1.242 177.101 175.800 0.099 0.000 1.184 8 F CA -0.101 57.962 58.000 0.104 0.000 1.328 8 F CB -0.182 38.882 39.000 0.107 0.000 1.440 8 F HN 0.581 nan 8.300 nan 0.000 0.569 9 G N 0.996 109.826 108.800 0.051 0.000 2.630 9 G HA2 0.138 4.098 3.960 0.000 0.000 0.223 9 G HA3 0.138 4.098 3.960 0.000 0.000 0.223 9 G C 1.144 176.001 174.900 -0.072 0.000 1.434 9 G CA -0.359 44.739 45.100 -0.003 0.000 1.057 9 G HN 0.111 nan 8.290 nan 0.000 0.570 10 R N -0.661 119.833 120.500 -0.010 0.000 2.097 10 R HA -0.080 4.260 4.340 0.000 0.000 0.236 10 R C 2.471 178.787 176.300 0.025 0.000 1.135 10 R CA 0.975 57.077 56.100 0.003 0.000 0.934 10 R CB -1.092 29.235 30.300 0.045 0.000 0.846 10 R HN 0.418 nan 8.270 nan 0.000 0.431 11 I N 0.057 120.669 120.570 0.070 0.000 2.179 11 I HA -0.124 4.046 4.170 0.000 0.000 0.242 11 I C 2.445 178.630 176.117 0.112 0.000 1.088 11 I CA 1.600 62.977 61.300 0.127 0.000 1.357 11 I CB -1.899 36.205 38.000 0.173 0.000 1.051 11 I HN 0.238 nan 8.210 nan 0.000 0.409 12 G N 1.147 109.991 108.800 0.072 0.000 2.469 12 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 12 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 12 G C 1.868 176.800 174.900 0.055 0.000 1.150 12 G CA 0.487 45.662 45.100 0.125 0.000 0.763 12 G HN 0.358 nan 8.290 nan 0.000 0.561 13 R N -0.143 120.185 120.500 -0.287 0.000 2.153 13 R HA 0.062 4.402 4.340 0.000 0.000 0.218 13 R C 2.326 178.563 176.300 -0.106 0.000 1.072 13 R CA 0.945 56.788 56.100 -0.428 0.000 0.990 13 R CB -0.320 29.612 30.300 -0.614 0.000 0.889 13 R HN 0.320 nan 8.270 nan 0.000 0.452 14 N N 0.686 119.385 118.700 -0.002 0.000 2.142 14 N HA -0.142 4.598 4.740 0.000 0.000 0.186 14 N C 1.384 176.886 175.510 -0.014 0.000 1.023 14 N CA 0.968 54.058 53.050 0.066 0.000 0.852 14 N CB -0.202 38.364 38.487 0.131 0.000 0.998 14 N HN 0.055 nan 8.380 nan 0.000 0.424 15 F N 1.286 121.183 119.950 -0.087 0.000 2.025 15 F HA -0.212 4.315 4.527 0.000 0.000 0.297 15 F C 2.048 177.810 175.800 -0.064 0.000 1.132 15 F CA 1.197 59.137 58.000 -0.100 0.000 1.191 15 F CB -0.789 38.191 39.000 -0.033 0.000 0.963 15 F HN 0.034 nan 8.300 nan 0.000 0.481 16 L N 1.249 122.521 121.223 0.081 0.000 2.043 16 L HA -0.177 4.163 4.340 0.000 0.000 0.212 16 L C 1.321 178.143 176.870 -0.080 0.000 1.075 16 L CA 1.678 56.535 54.840 0.027 0.000 0.752 16 L CB -0.688 41.554 42.059 0.307 0.000 0.891 16 L HN 0.049 nan 8.230 nan 0.000 0.432 17 R N -0.664 119.758 120.500 -0.130 0.000 3.206 17 R HA 0.037 4.377 4.340 0.000 0.000 0.209 17 R C 0.440 176.689 176.300 -0.086 0.000 1.632 17 R CA 0.738 56.720 56.100 -0.195 0.000 1.234 17 R CB -0.699 29.412 30.300 -0.316 0.000 1.270 17 R HN 0.510 nan 8.270 nan 0.000 0.665 18 H N -0.387 118.614 119.070 -0.115 0.000 4.726 18 H HA -0.197 4.359 4.556 0.000 0.000 0.088 18 H C 1.434 176.787 175.328 0.042 0.000 0.592 18 H CA 1.697 57.760 56.048 0.025 0.000 1.105 18 H CB -1.258 28.612 29.762 0.181 0.000 0.472 18 H HN 0.575 nan 8.280 nan 0.000 0.732 19 G N 1.587 110.396 108.800 0.015 0.000 2.572 19 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 19 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 19 G C 0.632 175.497 174.900 -0.058 0.000 1.133 19 G CA 0.317 45.414 45.100 -0.004 0.000 0.791 19 G HN 0.271 nan 8.290 nan 0.000 0.538 20 R N 0.698 121.142 120.500 -0.092 0.000 2.641 20 R HA 0.352 4.692 4.340 0.000 0.000 0.269 20 R C -0.121 176.128 176.300 -0.086 0.000 1.074 20 R CA -0.054 55.993 56.100 -0.089 0.000 1.133 20 R CB 0.449 30.681 30.300 -0.113 0.000 1.029 20 R HN 0.015 nan 8.270 nan 0.000 0.488 21 K N 1.374 121.736 120.400 -0.064 0.000 2.164 21 K HA 0.154 4.474 4.320 0.000 0.000 0.258 21 K C -0.494 176.077 176.600 -0.048 0.000 0.951 21 K CA -0.712 55.542 56.287 -0.055 0.000 0.844 21 K CB 0.930 33.406 32.500 -0.040 0.000 1.099 21 K HN 0.440 nan 8.250 nan 0.000 0.435 22 D N 0.332 120.706 120.400 -0.043 0.000 2.686 22 D HA -0.172 4.468 4.640 0.000 0.000 0.235 22 D C -0.257 176.020 176.300 -0.038 0.000 1.160 22 D CA 0.889 54.868 54.000 -0.035 0.000 0.645 22 D CB -0.896 39.887 40.800 -0.029 0.000 1.039 22 D HN 0.440 nan 8.370 nan 0.000 0.423 23 S N -0.196 115.476 115.700 -0.046 0.000 2.560 23 S HA 0.312 4.782 4.470 0.000 0.000 0.284 23 S C -1.339 173.241 174.600 -0.033 0.000 1.327 23 S CA -1.041 57.130 58.200 -0.049 0.000 1.055 23 S CB 1.051 64.213 63.200 -0.063 0.000 0.868 23 S HN -0.024 nan 8.310 nan 0.000 0.506 24 P HA 0.297 nan 4.420 nan 0.000 0.261 24 P C -0.737 176.557 177.300 -0.010 0.000 1.268 24 P CA 0.181 63.271 63.100 -0.017 0.000 0.833 24 P CB 0.091 31.781 31.700 -0.016 0.000 1.231 25 L N -0.053 121.161 121.223 -0.015 0.000 2.334 25 L HA 0.532 4.872 4.340 0.000 0.000 0.275 25 L C -0.109 176.761 176.870 0.000 0.000 1.036 25 L CA -0.656 54.183 54.840 -0.001 0.000 0.807 25 L CB 1.254 43.319 42.059 0.009 0.000 1.231 25 L HN -0.246 nan 8.230 nan 0.000 0.438 26 D N 1.579 121.984 120.400 0.009 0.000 2.389 26 D HA 0.283 4.923 4.640 0.000 0.000 0.256 26 D C -0.992 175.317 176.300 0.014 0.000 1.239 26 D CA -0.337 53.669 54.000 0.010 0.000 0.925 26 D CB 1.590 42.392 40.800 0.003 0.000 1.145 26 D HN 0.086 nan 8.370 nan 0.000 0.542 27 V N 4.691 124.626 119.914 0.035 0.000 2.397 27 V HA 0.092 4.212 4.120 0.000 0.000 0.262 27 V C 1.668 177.773 176.094 0.018 0.000 1.047 27 V CA -0.024 62.304 62.300 0.046 0.000 1.003 27 V CB 0.715 32.598 31.823 0.100 0.000 1.037 27 V HN 0.605 nan 8.190 nan 0.000 0.480 28 V N 3.605 123.512 119.914 -0.012 0.000 3.263 28 V HA 0.397 4.517 4.120 0.000 0.000 0.248 28 V C 0.527 176.618 176.094 -0.005 0.000 1.145 28 V CA 0.568 62.864 62.300 -0.007 0.000 1.107 28 V CB 0.953 32.770 31.823 -0.010 0.000 0.797 28 V HN 0.503 nan 8.190 nan 0.000 0.467 29 V N 0.105 120.004 119.914 -0.025 0.000 3.114 29 V HA 0.685 4.805 4.120 0.000 0.000 0.308 29 V C -1.552 174.533 176.094 -0.016 0.000 1.168 29 V CA -0.862 61.442 62.300 0.006 0.000 1.015 29 V CB 2.486 34.366 31.823 0.095 0.000 1.050 29 V HN 0.349 nan 8.190 nan 0.000 0.433 30 I N 3.325 123.894 120.570 -0.001 0.000 2.686 30 I HA 0.467 4.637 4.170 0.000 0.000 0.295 30 I C -1.201 174.948 176.117 0.053 0.000 1.114 30 I CA -0.699 60.572 61.300 -0.048 0.000 1.038 30 I CB 2.349 40.145 38.000 -0.338 0.000 1.238 30 I HN 0.640 nan 8.210 nan 0.000 0.420 31 N N 3.637 122.418 118.700 0.134 0.000 2.564 31 N HA 0.230 4.970 4.740 0.000 0.000 0.248 31 N C -1.567 174.035 175.510 0.152 0.000 0.986 31 N CA -0.308 52.843 53.050 0.169 0.000 0.921 31 N CB 0.813 39.459 38.487 0.265 0.000 1.136 31 N HN 0.438 nan 8.380 nan 0.000 0.509 32 D N 1.730 122.195 120.400 0.109 0.000 2.381 32 D HA 0.158 4.798 4.640 0.000 0.000 0.235 32 D C 1.071 177.445 176.300 0.123 0.000 1.068 32 D CA -0.337 53.754 54.000 0.152 0.000 0.832 32 D CB 1.308 42.195 40.800 0.144 0.000 1.101 32 D HN 0.604 nan 8.370 nan 0.000 0.515 33 T N 0.662 115.294 114.554 0.129 0.000 2.849 33 T HA -0.015 4.335 4.350 0.000 0.000 0.270 33 T C 1.322 176.075 174.700 0.089 0.000 1.066 33 T CA 0.641 62.800 62.100 0.098 0.000 1.130 33 T CB -0.373 68.551 68.868 0.093 0.000 0.864 33 T HN 0.361 nan 8.240 nan 0.000 0.481 37 V N 0.463 120.410 119.914 0.055 0.000 2.358 37 V HA -0.114 4.006 4.120 0.000 0.000 0.246 37 V C 2.831 178.973 176.094 0.079 0.000 1.047 37 V CA 2.402 64.734 62.300 0.052 0.000 1.035 37 V CB -0.634 31.210 31.823 0.035 0.000 0.658 37 V HN 0.737 nan 8.190 nan 0.000 0.452 38 K N 0.001 120.449 120.400 0.080 0.000 2.026 38 K HA -0.244 4.076 4.320 0.000 0.000 0.208 38 K C 2.344 179.036 176.600 0.152 0.000 1.048 38 K CA 1.795 58.140 56.287 0.097 0.000 0.929 38 K CB -0.237 32.300 32.500 0.062 0.000 0.713 38 K HN 0.513 nan 8.250 nan 0.000 0.439 39 Q N 0.704 120.592 119.800 0.147 0.000 2.124 39 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 39 Q C 2.010 178.165 176.000 0.258 0.000 0.977 39 Q CA 1.500 57.423 55.803 0.199 0.000 0.850 39 Q CB -0.107 28.726 28.738 0.157 0.000 0.901 39 Q HN 0.324 nan 8.270 nan 0.000 0.429 40 A N 0.710 123.672 122.820 0.236 0.000 1.883 40 A HA -0.227 4.093 4.320 0.000 0.000 0.217 40 A C 2.242 180.033 177.584 0.346 0.000 1.186 40 A CA 2.169 54.398 52.037 0.321 0.000 0.624 40 A CB -0.912 18.157 19.000 0.116 0.000 0.822 40 A HN 0.631 nan 8.150 nan 0.000 0.444 41 S N -1.501 114.337 115.700 0.230 0.000 2.414 41 S HA -0.154 4.316 4.470 0.000 0.000 0.227 41 S C 1.871 176.592 174.600 0.201 0.000 1.022 41 S CA 1.315 59.632 58.200 0.196 0.000 0.958 41 S CB -0.665 62.612 63.200 0.127 0.000 0.797 41 S HN 0.726 nan 8.310 nan 0.000 0.493 42 H N 1.925 121.093 119.070 0.163 0.000 2.299 42 H HA 0.191 4.747 4.556 0.000 0.000 0.302 42 H C 1.757 177.219 175.328 0.224 0.000 1.078 42 H CA 1.948 58.122 56.048 0.210 0.000 1.323 42 H CB -0.502 29.383 29.762 0.205 0.000 1.381 42 H HN 0.355 nan 8.280 nan 0.000 0.498 43 L N -0.148 121.165 121.223 0.150 0.000 2.376 43 L HA -0.068 4.272 4.340 0.000 0.000 0.219 43 L C 2.056 178.941 176.870 0.025 0.000 1.133 43 L CA 0.340 55.219 54.840 0.065 0.000 0.816 43 L CB -0.170 41.959 42.059 0.117 0.000 0.933 43 L HN 0.307 nan 8.230 nan 0.000 0.449 44 L N -0.519 120.762 121.223 0.098 0.000 2.162 44 L HA -0.046 4.294 4.340 0.000 0.000 0.205 44 L C 2.385 179.313 176.870 0.097 0.000 1.086 44 L CA 1.622 56.536 54.840 0.123 0.000 0.778 44 L CB -0.444 41.805 42.059 0.317 0.000 0.928 44 L HN -0.043 nan 8.230 nan 0.000 0.446 45 K N -0.637 119.724 120.400 -0.065 0.000 2.116 45 K HA -0.020 4.300 4.320 0.000 0.000 0.203 45 K C -0.412 175.863 176.600 -0.542 0.000 1.052 45 K CA 0.861 56.942 56.287 -0.342 0.000 0.952 45 K CB -0.049 32.053 32.500 -0.663 0.000 0.729 45 K HN 0.280 nan 8.250 nan 0.000 0.446 46 Y N 0.849 121.088 120.300 -0.102 0.000 2.334 46 Y HA 0.300 4.851 4.550 0.000 0.000 0.336 46 Y C -0.435 175.408 175.900 -0.095 0.000 0.960 46 Y CA -1.556 56.467 58.100 -0.128 0.000 1.164 46 Y CB 1.359 39.657 38.460 -0.270 0.000 1.155 46 Y HN -0.106 nan 8.280 nan 0.000 0.478 47 D N 1.343 121.792 120.400 0.082 0.000 2.593 47 D HA 0.213 4.853 4.640 0.000 0.000 0.251 47 D C 0.179 176.500 176.300 0.035 0.000 1.140 47 D CA -0.128 53.892 54.000 0.033 0.000 0.855 47 D CB 2.031 42.824 40.800 -0.012 0.000 1.267 47 D HN 0.512 nan 8.370 nan 0.000 0.532 48 S N 2.717 118.439 115.700 0.036 0.000 2.399 48 S HA -0.089 4.381 4.470 0.000 0.000 0.231 48 S C 1.887 176.492 174.600 0.009 0.000 1.022 48 S CA 0.798 59.016 58.200 0.030 0.000 0.983 48 S CB 0.215 63.440 63.200 0.041 0.000 0.803 48 S HN 0.594 nan 8.310 nan 0.000 0.480 49 I N 0.210 120.779 120.570 -0.001 0.000 2.512 49 I HA 0.034 4.204 4.170 0.000 0.000 0.247 49 I C 1.829 177.908 176.117 -0.062 0.000 1.094 49 I CA 0.733 62.017 61.300 -0.027 0.000 1.427 49 I CB -0.146 37.842 38.000 -0.019 0.000 1.149 49 I HN 0.171 nan 8.210 nan 0.000 0.438 50 L N 0.421 121.603 121.223 -0.068 0.000 2.240 50 L HA 0.152 4.492 4.340 0.000 0.000 0.211 50 L C 1.134 177.941 176.870 -0.105 0.000 1.106 50 L CA 0.602 55.364 54.840 -0.130 0.000 0.793 50 L CB -0.580 41.398 42.059 -0.135 0.000 0.927 50 L HN 0.503 nan 8.230 nan 0.000 0.446 51 G N -0.608 108.166 108.800 -0.043 0.000 2.610 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.304 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.304 51 G C -0.282 174.635 174.900 0.028 0.000 1.309 51 G CA -0.564 44.532 45.100 -0.007 0.000 0.906 51 G HN -0.061 nan 8.290 nan 0.000 0.521 52 T N 1.661 116.252 114.554 0.061 0.000 2.769 52 T HA 0.369 4.719 4.350 0.000 0.000 0.293 52 T C 0.350 175.102 174.700 0.088 0.000 0.931 52 T CA 0.064 62.204 62.100 0.066 0.000 1.139 52 T CB 0.428 69.356 68.868 0.100 0.000 0.881 52 T HN 0.778 nan 8.240 nan 0.000 0.532 53 F N 4.279 124.151 119.950 -0.131 0.000 2.546 53 F HA 0.059 4.586 4.527 0.000 0.000 0.388 53 F C 0.710 176.454 175.800 -0.093 0.000 1.051 53 F CA -1.804 56.132 58.000 -0.106 0.000 1.130 53 F CB -0.387 38.534 39.000 -0.132 0.000 1.044 53 F HN 0.514 nan 8.300 nan 0.000 0.553 54 D N 5.190 125.749 120.400 0.266 0.000 2.597 54 D HA 0.453 5.093 4.640 0.000 0.000 0.228 54 D C -0.769 175.425 176.300 -0.176 0.000 1.120 54 D CA 0.363 54.380 54.000 0.028 0.000 1.083 54 D CB -0.464 40.388 40.800 0.087 0.000 1.116 54 D HN 0.685 nan 8.370 nan 0.000 0.487 55 A N 2.415 124.958 122.820 -0.462 0.000 2.599 55 A HA 0.348 4.668 4.320 0.000 0.000 0.294 55 A C -1.383 175.921 177.584 -0.468 0.000 1.055 55 A CA -1.003 50.697 52.037 -0.563 0.000 0.683 55 A CB 1.055 19.375 19.000 -1.133 0.000 1.278 55 A HN 0.223 nan 8.150 nan 0.000 0.412 56 D N 1.833 122.053 120.400 -0.300 0.000 2.374 56 D HA 0.388 5.028 4.640 0.000 0.000 0.240 56 D C -0.375 175.796 176.300 -0.215 0.000 1.229 56 D CA 0.381 54.258 54.000 -0.205 0.000 0.895 56 D CB 1.125 41.856 40.800 -0.116 0.000 1.046 56 D HN 0.225 nan 8.370 nan 0.000 0.498 57 V N 3.592 123.379 119.914 -0.212 0.000 2.398 57 V HA 0.399 4.519 4.120 0.000 0.000 0.286 57 V C 0.268 176.325 176.094 -0.062 0.000 1.026 57 V CA -0.571 61.642 62.300 -0.144 0.000 0.868 57 V CB 1.407 33.145 31.823 -0.141 0.000 0.982 57 V HN 0.373 nan 8.190 nan 0.000 0.443 58 K N 1.816 122.201 120.400 -0.024 0.000 2.522 58 K HA 0.673 4.993 4.320 0.000 0.000 0.275 58 K C -0.041 176.573 176.600 0.023 0.000 1.006 58 K CA -0.907 55.384 56.287 0.008 0.000 0.890 58 K CB 1.944 34.445 32.500 0.002 0.000 1.475 58 K HN 0.643 nan 8.250 nan 0.000 0.441 59 T N -1.751 112.824 114.554 0.035 0.000 3.225 59 T HA 0.317 4.667 4.350 0.000 0.000 0.347 59 T C 1.362 176.076 174.700 0.022 0.000 1.254 59 T CA 0.050 62.171 62.100 0.035 0.000 0.950 59 T CB -0.500 68.394 68.868 0.043 0.000 1.873 59 T HN 0.719 nan 8.240 nan 0.000 0.563 60 G N 1.857 110.666 108.800 0.015 0.000 3.304 60 G HA2 -0.310 3.650 3.960 0.000 0.000 0.859 60 G HA3 -0.310 3.650 3.960 0.000 0.000 0.859 60 G C 0.465 175.375 174.900 0.017 0.000 0.958 60 G CA 1.440 46.548 45.100 0.014 0.000 0.765 60 G HN 1.175 nan 8.290 nan 0.000 1.149 61 D N -2.100 118.310 120.400 0.016 0.000 2.562 61 D HA 0.153 4.794 4.640 0.000 0.000 0.246 61 D C 1.281 177.591 176.300 0.017 0.000 1.347 61 D CA 0.930 54.941 54.000 0.018 0.000 0.800 61 D CB -0.282 40.528 40.800 0.016 0.000 1.111 61 D HN 0.578 nan 8.370 nan 0.000 0.508 62 S N -1.293 114.416 115.700 0.016 0.000 2.733 62 S HA 0.701 5.171 4.470 0.000 0.000 0.247 62 S C 0.560 175.168 174.600 0.013 0.000 1.043 62 S CA 0.138 58.347 58.200 0.015 0.000 1.066 62 S CB 0.966 64.175 63.200 0.015 0.000 1.045 62 S HN 0.490 nan 8.310 nan 0.000 0.586 63 A N 1.372 124.199 122.820 0.011 0.000 2.581 63 A HA 0.832 5.152 4.320 0.000 0.000 0.290 63 A C -1.394 176.193 177.584 0.005 0.000 1.119 63 A CA -0.969 51.070 52.037 0.004 0.000 0.670 63 A CB 0.599 19.603 19.000 0.007 0.000 1.280 63 A HN 0.863 nan 8.150 nan 0.000 0.425 64 I N -2.182 118.386 120.570 -0.003 0.000 2.934 64 I HA 0.885 5.055 4.170 0.000 0.000 0.306 64 I C -0.421 175.698 176.117 0.004 0.000 1.110 64 I CA -0.722 60.582 61.300 0.006 0.000 1.019 64 I CB 2.216 40.221 38.000 0.008 0.000 1.227 64 I HN 0.606 nan 8.210 nan 0.000 0.434 65 S N 2.739 118.440 115.700 0.002 0.000 2.521 65 S HA 0.768 5.238 4.470 0.000 0.000 0.295 65 S C -1.153 173.428 174.600 -0.031 0.000 1.098 65 S CA -0.448 57.748 58.200 -0.007 0.000 0.999 65 S CB 1.814 65.009 63.200 -0.009 0.000 1.034 65 S HN 0.542 nan 8.310 nan 0.000 0.483 66 V N 4.735 124.629 119.914 -0.035 0.000 2.357 66 V HA 0.400 4.520 4.120 0.000 0.000 0.281 66 V C -0.739 175.315 176.094 -0.066 0.000 1.015 66 V CA -0.647 61.593 62.300 -0.101 0.000 0.827 66 V CB 1.158 32.929 31.823 -0.087 0.000 1.018 66 V HN 1.061 nan 8.190 nan 0.000 0.432 67 D N 4.497 124.841 120.400 -0.094 0.000 2.708 67 D HA -0.211 4.429 4.640 0.000 0.000 0.236 67 D C 1.342 177.642 176.300 -0.000 0.000 1.146 67 D CA 1.860 55.839 54.000 -0.035 0.000 0.662 67 D CB -0.937 39.881 40.800 0.029 0.000 1.059 67 D HN 1.309 nan 8.370 nan 0.000 0.428 68 G N -0.335 108.459 108.800 -0.010 0.000 2.358 68 G HA2 -0.381 3.579 3.960 0.000 0.000 0.224 68 G HA3 -0.381 3.579 3.960 0.000 0.000 0.224 68 G C 0.471 175.378 174.900 0.011 0.000 1.073 68 G CA 0.501 45.602 45.100 0.002 0.000 0.635 68 G HN 0.538 nan 8.290 nan 0.000 0.509 69 K N 1.860 122.274 120.400 0.024 0.000 2.419 69 K HA 0.469 4.790 4.320 0.000 0.000 0.282 69 K C 0.359 176.972 176.600 0.021 0.000 1.056 69 K CA 0.063 56.369 56.287 0.031 0.000 1.035 69 K CB 0.585 33.120 32.500 0.058 0.000 0.921 69 K HN 0.295 nan 8.250 nan 0.000 0.472 70 V N 6.918 126.842 119.914 0.017 0.000 2.465 70 V HA 0.358 4.478 4.120 0.000 0.000 0.279 70 V C 0.282 176.384 176.094 0.013 0.000 1.045 70 V CA -0.541 61.767 62.300 0.012 0.000 0.938 70 V CB 0.876 32.705 31.823 0.011 0.000 0.986 70 V HN 0.651 nan 8.190 nan 0.000 0.467 71 I N 4.035 124.608 120.570 0.006 0.000 2.447 71 I HA 0.397 4.567 4.170 0.000 0.000 0.287 71 I C -0.111 176.000 176.117 -0.009 0.000 1.023 71 I CA -1.003 60.296 61.300 -0.001 0.000 1.083 71 I CB 1.936 39.930 38.000 -0.011 0.000 1.245 71 I HN 0.464 nan 8.210 nan 0.000 0.434 72 K N 5.082 125.485 120.400 0.004 0.000 2.382 72 K HA 0.382 4.702 4.320 0.000 0.000 0.275 72 K C -1.137 175.465 176.600 0.004 0.000 1.009 72 K CA 0.138 56.435 56.287 0.016 0.000 0.970 72 K CB 0.790 33.315 32.500 0.042 0.000 0.934 72 K HN 0.381 nan 8.250 nan 0.000 0.479 73 V N 5.609 125.526 119.914 0.005 0.000 2.577 73 V HA 0.478 4.598 4.120 0.000 0.000 0.303 73 V C -0.588 175.520 176.094 0.023 0.000 1.042 73 V CA -0.740 61.556 62.300 -0.007 0.000 0.872 73 V CB 1.481 33.281 31.823 -0.038 0.000 0.998 73 V HN 0.699 nan 8.190 nan 0.000 0.423 74 V N 1.879 121.819 119.914 0.044 0.000 3.164 74 V HA 0.920 5.040 4.120 0.000 0.000 0.313 74 V C -0.272 175.844 176.094 0.037 0.000 1.188 74 V CA -0.766 61.556 62.300 0.036 0.000 1.058 74 V CB 2.442 34.284 31.823 0.032 0.000 1.110 74 V HN 0.727 nan 8.190 nan 0.000 0.453 75 S N 1.102 116.812 115.700 0.018 0.000 2.673 75 S HA 0.546 5.016 4.470 0.000 0.000 0.256 75 S C -1.498 173.105 174.600 0.004 0.000 1.141 75 S CA -0.466 57.751 58.200 0.028 0.000 1.109 75 S CB 0.399 63.620 63.200 0.035 0.000 1.101 75 S HN 0.880 nan 8.310 nan 0.000 0.471 76 D N 1.442 121.843 120.400 0.001 0.000 2.736 76 D HA 0.247 4.887 4.640 0.000 0.000 0.243 76 D C 0.499 176.810 176.300 0.019 0.000 1.304 76 D CA -0.472 53.513 54.000 -0.025 0.000 0.934 76 D CB 1.581 42.317 40.800 -0.106 0.000 1.382 76 D HN 0.199 nan 8.370 nan 0.000 0.571 77 R N 0.814 121.339 120.500 0.041 0.000 2.148 77 R HA -0.044 4.296 4.340 0.000 0.000 0.227 77 R C 0.859 177.227 176.300 0.113 0.000 1.103 77 R CA 0.537 56.697 56.100 0.100 0.000 0.983 77 R CB -0.077 30.271 30.300 0.079 0.000 0.874 77 R HN 0.107 nan 8.270 nan 0.000 0.451 78 N N 0.994 119.700 118.700 0.010 0.000 2.500 78 N HA 0.134 4.874 4.740 0.000 0.000 0.236 78 N C -2.121 173.274 175.510 -0.191 0.000 1.022 78 N CA -2.522 50.491 53.050 -0.061 0.000 0.935 78 N CB 1.287 39.739 38.487 -0.057 0.000 1.147 78 N HN -0.214 nan 8.380 nan 0.000 0.512 79 P HA -0.216 nan 4.420 nan 0.000 0.217 79 P C 1.476 178.537 177.300 -0.399 0.000 1.151 79 P CA 0.703 63.515 63.100 -0.480 0.000 0.849 79 P CB 0.343 31.465 31.700 -0.964 0.000 0.787 80 V N -0.141 119.586 119.914 -0.313 0.000 2.546 80 V HA -0.284 3.836 4.120 0.000 0.000 0.254 80 V C 1.369 177.335 176.094 -0.213 0.000 1.076 80 V CA 2.209 64.375 62.300 -0.223 0.000 1.087 80 V CB -1.171 30.558 31.823 -0.156 0.000 0.674 80 V HN 0.191 nan 8.190 nan 0.000 0.470 81 N N -0.757 117.807 118.700 -0.226 0.000 2.336 81 N HA 0.213 4.953 4.740 0.000 0.000 0.189 81 N C 0.149 175.481 175.510 -0.297 0.000 1.113 81 N CA -0.289 52.637 53.050 -0.206 0.000 0.858 81 N CB 0.104 38.502 38.487 -0.148 0.000 0.970 81 N HN 0.401 nan 8.380 nan 0.000 0.471 82 L N 1.554 122.483 121.223 -0.490 0.000 2.426 82 L HA 0.146 4.486 4.340 0.000 0.000 0.271 82 L C -1.627 174.852 176.870 -0.650 0.000 1.169 82 L CA -1.465 52.875 54.840 -0.834 0.000 0.836 82 L CB 0.474 41.529 42.059 -1.672 0.000 1.112 82 L HN -0.151 nan 8.230 nan 0.000 0.465 83 P HA -0.036 nan 4.420 nan 0.000 0.271 83 P C 0.590 178.051 177.300 0.268 0.000 1.535 83 P CA 0.356 63.425 63.100 -0.051 0.000 0.820 83 P CB -0.119 31.596 31.700 0.025 0.000 1.606 84 W N 0.381 121.685 121.300 0.007 0.000 2.333 84 W HA -0.153 4.507 4.660 0.000 0.000 0.316 84 W C 2.492 179.012 176.519 0.002 0.000 1.215 84 W CA 0.630 57.977 57.345 0.003 0.000 1.278 84 W CB -1.182 28.284 29.460 0.010 0.000 1.154 84 W HN 0.113 nan 8.180 nan 0.000 0.486 85 G N 0.485 109.436 108.800 0.252 0.000 2.421 85 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 85 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 85 G C 1.043 176.007 174.900 0.106 0.000 1.171 85 G CA 1.527 46.709 45.100 0.137 0.000 0.775 85 G HN 0.123 nan 8.290 nan 0.000 0.543 86 D N 0.611 121.072 120.400 0.100 0.000 2.123 86 D HA -0.086 4.555 4.640 0.000 0.000 0.196 86 D C 2.526 178.876 176.300 0.084 0.000 0.992 86 D CA 0.948 54.993 54.000 0.075 0.000 0.833 86 D CB -0.238 40.598 40.800 0.060 0.000 0.954 86 D HN 0.336 nan 8.370 nan 0.000 0.455 87 M N -0.712 118.962 119.600 0.123 0.000 2.558 87 M HA 0.112 4.592 4.480 0.000 0.000 0.255 87 M C 0.955 177.297 176.300 0.069 0.000 1.113 87 M CA 0.625 55.986 55.300 0.102 0.000 1.097 87 M CB 0.414 33.100 32.600 0.143 0.000 1.426 87 M HN 0.044 nan 8.290 nan 0.000 0.488 88 G N 2.246 111.091 108.800 0.075 0.000 2.256 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.272 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.272 88 G C -0.142 174.767 174.900 0.015 0.000 1.076 88 G CA -0.469 44.659 45.100 0.046 0.000 0.882 88 G HN 0.345 nan 8.290 nan 0.000 0.497 89 I N 0.835 121.406 120.570 0.001 0.000 2.533 89 I HA 0.119 4.289 4.170 0.000 0.000 0.284 89 I C 1.063 177.116 176.117 -0.106 0.000 1.109 89 I CA -0.121 61.109 61.300 -0.117 0.000 1.412 89 I CB 0.820 38.625 38.000 -0.324 0.000 1.396 89 I HN 0.154 nan 8.210 nan 0.000 0.543 90 D N 4.722 125.060 120.400 -0.102 0.000 2.149 90 D HA 0.030 4.670 4.640 0.000 0.000 0.206 90 D C 0.397 176.636 176.300 -0.101 0.000 0.967 90 D CA 1.120 55.082 54.000 -0.064 0.000 0.848 90 D CB 0.496 41.282 40.800 -0.023 0.000 0.998 90 D HN 0.252 nan 8.370 nan 0.000 0.474 91 L N 0.926 122.053 121.223 -0.159 0.000 2.409 91 L HA 0.352 4.692 4.340 0.000 0.000 0.272 91 L C -1.304 175.379 176.870 -0.312 0.000 0.980 91 L CA -0.718 54.011 54.840 -0.185 0.000 0.826 91 L CB 2.341 44.327 42.059 -0.121 0.000 1.268 91 L HN -0.339 nan 8.230 nan 0.000 0.407 92 V N 6.155 125.857 119.914 -0.353 0.000 2.394 92 V HA 0.410 4.530 4.120 0.000 0.000 0.282 92 V C 0.063 175.950 176.094 -0.345 0.000 1.031 92 V CA -0.559 61.453 62.300 -0.480 0.000 0.881 92 V CB 1.523 32.961 31.823 -0.642 0.000 0.982 92 V HN 0.494 nan 8.190 nan 0.000 0.451 93 I N 4.414 124.776 120.570 -0.346 0.000 2.294 93 I HA 0.254 4.424 4.170 0.000 0.000 0.295 93 I C 0.589 176.591 176.117 -0.192 0.000 1.098 93 I CA -0.298 60.804 61.300 -0.330 0.000 1.277 93 I CB 0.694 38.356 38.000 -0.564 0.000 1.434 93 I HN 0.576 nan 8.210 nan 0.000 0.498 94 E N 5.240 125.385 120.200 -0.092 0.000 2.029 94 E HA 0.296 4.646 4.350 0.000 0.000 0.276 94 E C 0.886 177.540 176.600 0.090 0.000 1.163 94 E CA -0.103 56.339 56.400 0.069 0.000 0.909 94 E CB 0.786 30.588 29.700 0.170 0.000 1.046 94 E HN 0.716 nan 8.360 nan 0.000 0.406 95 G N 2.304 111.168 108.800 0.108 0.000 3.735 95 G HA2 -0.072 3.888 3.960 0.000 0.000 0.283 95 G HA3 -0.072 3.888 3.960 0.000 0.000 0.283 95 G C 1.114 176.088 174.900 0.123 0.000 1.007 95 G CA 0.350 45.511 45.100 0.101 0.000 0.821 95 G HN 0.522 nan 8.290 nan 0.000 0.505 96 T N -3.081 111.571 114.554 0.163 0.000 2.985 96 T HA 0.266 4.616 4.350 0.000 0.000 0.266 96 T C 2.146 176.860 174.700 0.023 0.000 1.076 96 T CA 1.275 63.444 62.100 0.115 0.000 1.135 96 T CB -0.083 68.878 68.868 0.155 0.000 0.890 96 T HN 1.239 nan 8.240 nan 0.000 0.480 97 G N 0.509 109.324 108.800 0.026 0.000 2.179 97 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 97 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 97 G C 0.853 175.695 174.900 -0.098 0.000 0.977 97 G CA 0.608 45.698 45.100 -0.017 0.000 0.641 97 G HN 1.545 nan 8.290 nan 0.000 0.533 98 V N -3.651 116.123 119.914 -0.233 0.000 3.477 98 V HA 0.715 4.835 4.120 0.000 0.000 0.297 98 V C 0.519 176.249 176.094 -0.608 0.000 1.433 98 V CA 0.109 62.137 62.300 -0.454 0.000 1.052 98 V CB -0.260 31.175 31.823 -0.646 0.000 0.895 98 V HN 0.360 nan 8.190 nan 0.000 0.438 99 F N 1.406 121.385 119.950 0.047 0.000 2.523 99 F HA 0.541 5.068 4.527 0.000 0.000 0.322 99 F C 0.980 176.816 175.800 0.060 0.000 1.361 99 F CA -0.576 57.451 58.000 0.045 0.000 1.151 99 F CB 1.325 40.359 39.000 0.057 0.000 1.391 99 F HN 0.025 nan 8.300 nan 0.000 0.566 100 V N -2.925 117.074 119.914 0.142 0.000 3.647 100 V HA 0.177 4.297 4.120 0.000 0.000 0.279 100 V C 0.364 176.516 176.094 0.096 0.000 1.314 100 V CA 0.115 62.480 62.300 0.108 0.000 1.125 100 V CB -0.559 31.297 31.823 0.056 0.000 0.907 100 V HN 0.336 nan 8.190 nan 0.000 0.434 101 D N -0.352 120.110 120.400 0.104 0.000 2.340 101 D HA 0.254 4.894 4.640 0.000 0.000 0.243 101 D C 1.131 177.483 176.300 0.086 0.000 0.988 101 D CA -0.936 53.111 54.000 0.079 0.000 0.959 101 D CB 1.956 42.791 40.800 0.059 0.000 1.226 101 D HN -0.077 nan 8.370 nan 0.000 0.509 102 R N 0.085 120.622 120.500 0.062 0.000 2.096 102 R HA -0.250 4.090 4.340 0.000 0.000 0.240 102 R C 1.284 177.611 176.300 0.044 0.000 1.139 102 R CA 2.350 58.481 56.100 0.051 0.000 0.952 102 R CB -0.334 29.987 30.300 0.035 0.000 0.854 102 R HN 0.658 nan 8.270 nan 0.000 0.436 103 D N -1.310 119.116 120.400 0.042 0.000 2.178 103 D HA -0.080 4.560 4.640 0.000 0.000 0.201 103 D C 1.681 178.002 176.300 0.034 0.000 0.980 103 D CA 1.558 55.577 54.000 0.031 0.000 0.842 103 D CB -0.230 40.590 40.800 0.032 0.000 0.948 103 D HN 0.366 nan 8.370 nan 0.000 0.472 104 G N 0.132 108.989 108.800 0.094 0.000 2.454 104 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 104 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 104 G C 1.750 176.636 174.900 -0.023 0.000 1.217 104 G CA 0.939 46.138 45.100 0.165 0.000 0.799 104 G HN 0.378 nan 8.290 nan 0.000 0.538 105 A N 0.853 123.729 122.820 0.093 0.000 1.978 105 A HA 0.106 4.426 4.320 0.000 0.000 0.220 105 A C 2.635 180.238 177.584 0.031 0.000 1.170 105 A CA 2.091 54.193 52.037 0.108 0.000 0.636 105 A CB -1.058 18.049 19.000 0.179 0.000 0.810 105 A HN 0.625 nan 8.150 nan 0.000 0.448 106 G N -0.267 108.536 108.800 0.005 0.000 2.479 106 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 106 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 106 G C 1.564 176.432 174.900 -0.053 0.000 1.115 106 G CA 1.077 46.174 45.100 -0.005 0.000 0.757 106 G HN 0.637 nan 8.290 nan 0.000 0.560 107 K N -0.413 119.887 120.400 -0.167 0.000 2.211 107 K HA -0.046 4.274 4.320 0.000 0.000 0.203 107 K C 2.121 178.597 176.600 -0.207 0.000 1.050 107 K CA 0.825 56.967 56.287 -0.242 0.000 0.945 107 K CB -0.172 32.078 32.500 -0.417 0.000 0.732 107 K HN 0.318 nan 8.250 nan 0.000 0.451 108 H N 0.908 119.948 119.070 -0.049 0.000 2.389 108 H HA -0.037 4.519 4.556 0.000 0.000 0.299 108 H C 2.143 177.561 175.328 0.149 0.000 1.081 108 H CA 1.042 57.161 56.048 0.119 0.000 1.345 108 H CB -0.105 29.781 29.762 0.207 0.000 1.393 108 H HN 0.130 nan 8.280 nan 0.000 0.520 109 L N 0.718 122.046 121.223 0.175 0.000 2.027 109 L HA -0.203 4.137 4.340 0.000 0.000 0.206 109 L C 2.633 179.543 176.870 0.067 0.000 1.074 109 L CA 1.558 56.462 54.840 0.107 0.000 0.745 109 L CB -0.515 41.577 42.059 0.055 0.000 0.898 109 L HN 0.300 nan 8.230 nan 0.000 0.433 110 Q N 0.489 120.303 119.800 0.023 0.000 2.488 110 Q HA -0.059 4.281 4.340 0.000 0.000 0.211 110 Q C 1.700 177.699 176.000 -0.002 0.000 0.967 110 Q CA 1.123 56.925 55.803 -0.001 0.000 0.926 110 Q CB -0.069 28.652 28.738 -0.029 0.000 0.992 110 Q HN 0.395 nan 8.270 nan 0.000 0.506 111 A N 0.178 123.008 122.820 0.016 0.000 2.275 111 A HA 0.512 4.832 4.320 0.000 0.000 0.212 111 A C 1.530 179.172 177.584 0.096 0.000 1.201 111 A CA 0.433 52.463 52.037 -0.013 0.000 0.843 111 A CB -0.062 18.851 19.000 -0.146 0.000 0.873 111 A HN 0.685 nan 8.150 nan 0.000 0.492 112 G N -1.791 107.089 108.800 0.134 0.000 2.253 112 G HA2 0.128 4.088 3.960 0.000 0.000 0.209 112 G HA3 0.128 4.088 3.960 0.000 0.000 0.209 112 G C 0.589 175.595 174.900 0.177 0.000 0.997 112 G CA 0.077 45.266 45.100 0.149 0.000 0.640 112 G HN 1.503 nan 8.290 nan 0.000 0.496 113 A N 0.181 123.159 122.820 0.263 0.000 2.448 113 A HA 0.649 4.969 4.320 0.000 0.000 0.239 113 A C 1.207 178.823 177.584 0.052 0.000 1.080 113 A CA 1.327 53.434 52.037 0.118 0.000 0.779 113 A CB 0.287 19.343 19.000 0.093 0.000 1.026 113 A HN 0.420 nan 8.150 nan 0.000 0.499 114 K N -0.183 120.212 120.400 -0.009 0.000 2.335 114 K HA 0.151 4.471 4.320 0.000 0.000 0.195 114 K C -0.058 176.518 176.600 -0.041 0.000 1.058 114 K CA 0.783 57.057 56.287 -0.021 0.000 0.988 114 K CB 0.305 32.793 32.500 -0.019 0.000 0.880 114 K HN 0.588 nan 8.250 nan 0.000 0.513 115 K N 0.834 121.206 120.400 -0.046 0.000 2.546 115 K HA 0.374 4.694 4.320 0.000 0.000 0.264 115 K C -1.614 174.951 176.600 -0.059 0.000 0.937 115 K CA -0.628 55.633 56.287 -0.043 0.000 0.833 115 K CB 3.087 35.566 32.500 -0.036 0.000 1.378 115 K HN -0.257 nan 8.250 nan 0.000 0.432 116 V N 2.868 122.767 119.914 -0.025 0.000 2.540 116 V HA 0.387 4.507 4.120 0.000 0.000 0.302 116 V C -1.131 174.950 176.094 -0.021 0.000 1.035 116 V CA -0.944 61.337 62.300 -0.031 0.000 0.873 116 V CB 1.643 33.505 31.823 0.065 0.000 0.992 116 V HN 0.515 nan 8.190 nan 0.000 0.428 117 L N 7.125 128.308 121.223 -0.066 0.000 2.318 117 L HA 0.639 4.979 4.340 0.000 0.000 0.277 117 L C -0.510 176.341 176.870 -0.032 0.000 1.008 117 L CA -0.230 54.576 54.840 -0.058 0.000 0.846 117 L CB 0.801 42.787 42.059 -0.123 0.000 1.220 117 L HN 0.547 nan 8.230 nan 0.000 0.423 118 I N 4.298 124.889 120.570 0.035 0.000 2.416 118 I HA 0.156 4.326 4.170 0.000 0.000 0.288 118 I C 1.119 177.292 176.117 0.093 0.000 1.051 118 I CA 0.017 61.361 61.300 0.075 0.000 1.375 118 I CB 1.264 39.326 38.000 0.104 0.000 1.407 118 I HN 0.753 nan 8.210 nan 0.000 0.516 119 T N 2.702 117.323 114.554 0.112 0.000 3.393 119 T HA 0.602 4.952 4.350 0.000 0.000 0.248 119 T C 0.126 174.980 174.700 0.258 0.000 0.992 119 T CA -0.319 61.922 62.100 0.236 0.000 0.929 119 T CB -0.332 68.672 68.868 0.227 0.000 1.065 119 T HN 0.699 nan 8.240 nan 0.000 0.597 120 A N 0.615 123.536 122.820 0.168 0.000 2.601 120 A HA 0.780 5.100 4.320 0.000 0.000 0.291 120 A C -2.906 174.726 177.584 0.080 0.000 1.075 120 A CA -1.737 50.349 52.037 0.081 0.000 0.671 120 A CB 0.519 19.541 19.000 0.036 0.000 1.277 120 A HN 0.144 nan 8.150 nan 0.000 0.417 121 P HA 0.089 nan 4.420 nan 0.000 0.304 121 P C -0.602 176.724 177.300 0.043 0.000 1.332 121 P CA 0.182 63.306 63.100 0.039 0.000 0.807 121 P CB 0.325 32.033 31.700 0.013 0.000 1.545 122 K N -0.557 119.866 120.400 0.038 0.000 2.565 122 K HA 0.503 4.823 4.320 0.000 0.000 0.249 122 K C -0.169 176.446 176.600 0.025 0.000 0.958 122 K CA -0.075 56.228 56.287 0.027 0.000 0.806 122 K CB 0.777 33.293 32.500 0.027 0.000 1.194 122 K HN 0.718 nan 8.250 nan 0.000 0.434 123 G N 3.215 112.024 108.800 0.016 0.000 2.484 123 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 123 G HA3 -0.257 3.703 3.960 0.000 0.000 0.225 123 G C -0.890 174.016 174.900 0.010 0.000 1.250 123 G CA -0.001 45.107 45.100 0.013 0.000 0.926 123 G HN 0.701 nan 8.290 nan 0.000 0.581 124 D N 1.249 121.656 120.400 0.011 0.000 2.713 124 D HA 0.471 5.111 4.640 0.000 0.000 0.229 124 D C 0.409 176.720 176.300 0.017 0.000 1.136 124 D CA -0.056 53.949 54.000 0.008 0.000 1.010 124 D CB -0.791 40.012 40.800 0.005 0.000 1.084 124 D HN 0.524 nan 8.370 nan 0.000 0.495 125 I N 2.456 123.039 120.570 0.022 0.000 2.389 125 I HA 0.295 4.465 4.170 0.000 0.000 0.288 125 I C -2.017 174.122 176.117 0.037 0.000 0.999 125 I CA -2.445 58.881 61.300 0.043 0.000 1.129 125 I CB 1.992 40.026 38.000 0.057 0.000 1.288 125 I HN 0.012 nan 8.210 nan 0.000 0.444 126 P HA 0.022 nan 4.420 nan 0.000 0.261 126 P C -0.736 176.576 177.300 0.019 0.000 1.183 126 P CA 0.409 63.531 63.100 0.035 0.000 0.761 126 P CB 0.370 32.235 31.700 0.275 0.000 0.785 127 T N 3.581 117.984 114.554 -0.252 0.000 2.829 127 T HA 0.579 4.929 4.350 0.000 0.000 0.280 127 T C -0.840 173.620 174.700 -0.399 0.000 0.999 127 T CA -0.181 61.832 62.100 -0.144 0.000 0.983 127 T CB 0.494 69.311 68.868 -0.085 0.000 0.968 127 T HN 0.130 nan 8.240 nan 0.000 0.446 128 Y N 0.266 120.586 120.300 0.033 0.000 2.562 128 Y HA 0.647 5.197 4.550 0.000 0.000 0.345 128 Y C -0.588 175.316 175.900 0.008 0.000 1.045 128 Y CA -1.192 56.923 58.100 0.024 0.000 1.028 128 Y CB 1.790 40.266 38.460 0.026 0.000 1.297 128 Y HN 0.305 nan 8.280 nan 0.000 0.463 129 V N 2.807 122.813 119.914 0.154 0.000 2.482 129 V HA 0.310 4.430 4.120 0.000 0.000 0.295 129 V C -0.657 175.477 176.094 0.065 0.000 1.026 129 V CA -1.083 61.265 62.300 0.080 0.000 0.856 129 V CB 1.750 33.597 31.823 0.039 0.000 1.001 129 V HN 0.604 nan 8.190 nan 0.000 0.424 130 V N 5.040 124.973 119.914 0.032 0.000 2.493 130 V HA 0.414 4.534 4.120 0.000 0.000 0.292 130 V C 1.476 177.581 176.094 0.019 0.000 1.016 130 V CA 1.805 64.114 62.300 0.015 0.000 1.097 130 V CB 0.180 31.991 31.823 -0.021 0.000 0.947 130 V HN 1.322 nan 8.190 nan 0.000 0.479 131 G N 3.391 112.207 108.800 0.027 0.000 2.238 131 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 131 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 131 G C 0.327 175.245 174.900 0.030 0.000 0.996 131 G CA 0.236 45.352 45.100 0.027 0.000 0.632 131 G HN 0.606 nan 8.290 nan 0.000 0.503 132 V N 0.815 120.749 119.914 0.035 0.000 3.050 132 V HA 0.252 4.372 4.120 0.000 0.000 0.223 132 V C 1.545 177.667 176.094 0.047 0.000 1.162 132 V CA 1.791 64.109 62.300 0.029 0.000 1.247 132 V CB 0.091 31.921 31.823 0.011 0.000 1.125 132 V HN 0.681 nan 8.190 nan 0.000 0.508 133 N N 0.248 118.994 118.700 0.077 0.000 2.365 133 N HA 0.030 4.770 4.740 0.000 0.000 0.257 133 N C 1.243 176.899 175.510 0.243 0.000 1.287 133 N CA 0.169 53.287 53.050 0.114 0.000 0.882 133 N CB 0.341 38.863 38.487 0.058 0.000 1.250 133 N HN 0.490 nan 8.380 nan 0.000 0.507 134 E N 1.807 122.130 120.200 0.205 0.000 2.085 134 E HA -0.277 4.073 4.350 0.000 0.000 0.194 134 E C 0.969 177.692 176.600 0.204 0.000 0.994 134 E CA 1.341 57.866 56.400 0.208 0.000 0.801 134 E CB -0.472 29.268 29.700 0.067 0.000 0.743 134 E HN 0.576 nan 8.360 nan 0.000 0.453 135 E N 0.584 120.877 120.200 0.155 0.000 2.284 135 E HA -0.138 4.212 4.350 0.000 0.000 0.200 135 E C 1.881 178.584 176.600 0.172 0.000 1.008 135 E CA 0.952 57.433 56.400 0.135 0.000 0.829 135 E CB -0.363 29.392 29.700 0.092 0.000 0.744 135 E HN 0.555 nan 8.360 nan 0.000 0.491 136 G N 0.109 109.066 108.800 0.262 0.000 2.848 136 G HA2 -0.174 3.786 3.960 0.000 0.000 0.208 136 G HA3 -0.174 3.786 3.960 0.000 0.000 0.208 136 G C 0.187 175.339 174.900 0.420 0.000 1.152 136 G CA -0.280 44.997 45.100 0.296 0.000 0.789 136 G HN 0.199 nan 8.290 nan 0.000 0.531 137 Y N 2.655 123.060 120.300 0.175 0.000 2.346 137 Y HA 0.457 5.007 4.550 0.000 0.000 0.330 137 Y C 0.394 176.275 175.900 -0.031 0.000 1.178 137 Y CA -0.464 57.526 58.100 -0.184 0.000 1.331 137 Y CB 1.021 39.069 38.460 -0.687 0.000 1.253 137 Y HN 0.030 nan 8.280 nan 0.000 0.529 138 T N 1.423 115.381 114.554 -0.994 0.000 2.906 138 T HA 0.162 4.512 4.350 0.000 0.000 0.295 138 T C 0.287 174.420 174.700 -0.946 0.000 1.061 138 T CA -0.644 61.029 62.100 -0.713 0.000 1.000 138 T CB 1.133 69.846 68.868 -0.259 0.000 1.103 138 T HN 0.836 nan 8.240 nan 0.000 0.486 139 H N 2.031 120.784 119.070 -0.528 0.000 2.518 139 H HA 0.100 4.656 4.556 0.000 0.000 0.292 139 H C 2.055 177.208 175.328 -0.292 0.000 1.068 139 H CA 2.016 57.874 56.048 -0.316 0.000 1.275 139 H CB -0.422 29.254 29.762 -0.144 0.000 1.375 139 H HN 0.794 nan 8.280 nan 0.000 0.563 140 A N -0.067 122.548 122.820 -0.341 0.000 2.015 140 A HA -0.073 4.247 4.320 0.000 0.000 0.219 140 A C 0.776 178.212 177.584 -0.247 0.000 1.163 140 A CA 0.748 52.604 52.037 -0.301 0.000 0.646 140 A CB -0.083 18.817 19.000 -0.167 0.000 0.806 140 A HN 0.407 nan 8.150 nan 0.000 0.448 141 D N 0.325 120.596 120.400 -0.215 0.000 2.412 141 D HA 0.124 4.764 4.640 0.000 0.000 0.257 141 D C 0.681 176.944 176.300 -0.061 0.000 1.217 141 D CA 0.435 54.395 54.000 -0.067 0.000 0.897 141 D CB 1.245 42.086 40.800 0.068 0.000 1.132 141 D HN 0.120 nan 8.370 nan 0.000 0.493 142 T N 2.289 116.812 114.554 -0.051 0.000 2.978 142 T HA 0.107 4.457 4.350 0.000 0.000 0.262 142 T C 1.019 175.722 174.700 0.006 0.000 1.063 142 T CA 0.498 62.567 62.100 -0.052 0.000 1.140 142 T CB 0.288 69.124 68.868 -0.053 0.000 0.886 142 T HN 0.341 nan 8.240 nan 0.000 0.470 143 I N 2.039 122.634 120.570 0.042 0.000 2.512 143 I HA 0.485 4.655 4.170 0.000 0.000 0.287 143 I C -0.677 175.505 176.117 0.108 0.000 1.069 143 I CA -1.055 60.285 61.300 0.067 0.000 1.056 143 I CB 2.109 40.148 38.000 0.066 0.000 1.229 143 I HN 0.123 nan 8.210 nan 0.000 0.429 144 I N 1.820 122.459 120.570 0.115 0.000 3.206 144 I HA 0.820 4.990 4.170 0.000 0.000 0.313 144 I C -0.668 175.532 176.117 0.139 0.000 1.103 144 I CA -0.622 60.784 61.300 0.176 0.000 0.985 144 I CB 2.348 40.469 38.000 0.202 0.000 1.240 144 I HN 0.501 nan 8.210 nan 0.000 0.464 145 S N 1.065 116.874 115.700 0.181 0.000 2.536 145 S HA 0.401 4.871 4.470 0.000 0.000 0.287 145 S C -0.368 174.327 174.600 0.159 0.000 1.101 145 S CA -0.620 57.664 58.200 0.140 0.000 0.950 145 S CB 1.555 64.822 63.200 0.111 0.000 1.056 145 S HN 0.794 nan 8.310 nan 0.000 0.481 146 N N 2.635 121.421 118.700 0.144 0.000 2.268 146 N HA 0.479 5.219 4.740 0.000 0.000 0.204 146 N C 0.373 176.023 175.510 0.233 0.000 1.124 146 N CA 0.778 53.911 53.050 0.139 0.000 0.838 146 N CB 0.176 38.673 38.487 0.017 0.000 0.994 146 N HN 1.097 nan 8.380 nan 0.000 0.489 147 A N -0.739 122.196 122.820 0.191 0.000 6.647 147 A HA -0.154 4.166 4.320 0.000 0.000 0.236 147 A C 0.499 178.185 177.584 0.169 0.000 2.220 147 A CA 0.481 52.605 52.037 0.146 0.000 0.695 147 A CB -2.024 17.038 19.000 0.102 0.000 0.942 147 A HN 0.759 nan 8.150 nan 0.000 0.371 148 S N -1.124 114.603 115.700 0.046 0.000 2.634 148 S HA 0.402 4.872 4.470 0.000 0.000 0.261 148 S C 1.605 176.164 174.600 -0.068 0.000 1.271 148 S CA 0.217 58.368 58.200 -0.082 0.000 0.985 148 S CB 0.583 63.752 63.200 -0.051 0.000 0.968 148 S HN 2.326 nan 8.310 nan 0.000 0.568 149 C N -0.620 118.584 119.300 -0.161 0.000 2.457 149 C HA 0.058 4.518 4.460 0.000 0.000 0.278 149 C C 2.587 177.625 174.990 0.080 0.000 1.309 149 C CA 0.799 59.856 59.018 0.065 0.000 1.735 149 C CB -2.224 25.627 27.740 0.185 0.000 1.992 149 C HN 0.897 nan 8.230 nan 0.000 0.493 150 T N 1.758 116.360 114.554 0.080 0.000 2.708 150 T HA -0.131 4.219 4.350 0.000 0.000 0.266 150 T C 1.901 176.481 174.700 -0.199 0.000 1.037 150 T CA 2.442 64.460 62.100 -0.136 0.000 1.146 150 T CB -0.774 68.137 68.868 0.072 0.000 0.865 150 T HN 0.668 nan 8.240 nan 0.000 0.435 151 T N 2.192 116.697 114.554 -0.083 0.000 2.720 151 T HA -0.134 4.216 4.350 0.000 0.000 0.268 151 T C 1.924 176.569 174.700 -0.091 0.000 1.037 151 T CA 1.467 63.518 62.100 -0.082 0.000 1.144 151 T CB -0.558 68.293 68.868 -0.029 0.000 0.864 151 T HN 0.370 nan 8.240 nan 0.000 0.444 152 N N -0.280 118.403 118.700 -0.027 0.000 2.443 152 N HA -0.042 4.698 4.740 0.000 0.000 0.184 152 N C 1.825 177.285 175.510 -0.083 0.000 1.037 152 N CA 0.532 53.583 53.050 0.001 0.000 0.896 152 N CB -0.216 38.353 38.487 0.138 0.000 0.959 152 N HN 0.426 nan 8.380 nan 0.000 0.442 153 C N -0.755 118.405 119.300 -0.234 0.000 2.519 153 C HA 0.254 4.714 4.460 0.000 0.000 0.281 153 C C 2.226 177.108 174.990 -0.180 0.000 1.331 153 C CA -0.126 58.714 59.018 -0.297 0.000 1.725 153 C CB -0.991 26.227 27.740 -0.871 0.000 2.079 153 C HN 0.380 nan 8.230 nan 0.000 0.496 154 L N 1.496 122.542 121.223 -0.295 0.000 1.950 154 L HA -0.001 4.339 4.340 0.000 0.000 0.210 154 L C 3.080 179.547 176.870 -0.672 0.000 1.079 154 L CA 1.738 56.243 54.840 -0.558 0.000 0.754 154 L CB -1.073 40.768 42.059 -0.363 0.000 0.889 154 L HN 0.403 nan 8.230 nan 0.000 0.433 155 A N 0.416 123.023 122.820 -0.355 0.000 1.906 155 A HA -0.265 4.055 4.320 0.000 0.000 0.222 155 A C -0.015 177.444 177.584 -0.209 0.000 1.282 155 A CA 2.842 54.733 52.037 -0.243 0.000 0.675 155 A CB -2.297 16.626 19.000 -0.128 0.000 0.838 155 A HN 0.323 nan 8.150 nan 0.000 0.469 156 P HA -0.192 nan 4.420 nan 0.000 0.216 156 P C 1.477 178.792 177.300 0.025 0.000 1.157 156 P CA 1.881 64.960 63.100 -0.036 0.000 0.880 156 P CB -0.248 31.457 31.700 0.007 0.000 0.791 157 F N -2.405 117.528 119.950 -0.027 0.000 2.569 157 F HA 0.101 4.628 4.527 0.000 0.000 0.295 157 F C 1.613 177.519 175.800 0.177 0.000 1.115 157 F CA 0.368 58.382 58.000 0.024 0.000 1.450 157 F CB -1.567 37.239 39.000 -0.323 0.000 1.107 157 F HN -0.312 nan 8.300 nan 0.000 0.563 158 V N 1.604 121.223 119.914 -0.491 0.000 2.427 158 V HA -0.249 3.871 4.120 0.000 0.000 0.248 158 V C 2.706 178.790 176.094 -0.018 0.000 1.051 158 V CA 2.174 64.319 62.300 -0.258 0.000 1.048 158 V CB -0.738 30.850 31.823 -0.393 0.000 0.666 158 V HN 0.474 nan 8.190 nan 0.000 0.456 159 K N 0.185 120.570 120.400 -0.025 0.000 2.026 159 K HA -0.152 4.168 4.320 0.000 0.000 0.208 159 K C 2.016 178.658 176.600 0.070 0.000 1.048 159 K CA 1.693 57.989 56.287 0.016 0.000 0.929 159 K CB -0.182 32.322 32.500 0.006 0.000 0.713 159 K HN 0.332 nan 8.250 nan 0.000 0.439 160 V N 1.828 121.836 119.914 0.157 0.000 2.594 160 V HA -0.216 3.904 4.120 0.000 0.000 0.253 160 V C 2.245 178.407 176.094 0.113 0.000 1.069 160 V CA 1.301 63.701 62.300 0.167 0.000 1.082 160 V CB -0.295 31.737 31.823 0.349 0.000 0.680 160 V HN 0.324 nan 8.190 nan 0.000 0.469 161 L N -0.517 120.841 121.223 0.225 0.000 2.049 161 L HA -0.091 4.249 4.340 0.000 0.000 0.203 161 L C 2.505 179.470 176.870 0.159 0.000 1.074 161 L CA 1.736 56.732 54.840 0.259 0.000 0.749 161 L CB -0.653 41.608 42.059 0.337 0.000 0.907 161 L HN 0.315 nan 8.230 nan 0.000 0.439 162 D N 0.066 120.524 120.400 0.098 0.000 2.104 162 D HA -0.280 4.360 4.640 0.000 0.000 0.194 162 D C 2.088 178.382 176.300 -0.009 0.000 0.994 162 D CA 1.439 55.469 54.000 0.050 0.000 0.830 162 D CB 0.079 40.894 40.800 0.026 0.000 0.959 162 D HN 0.294 nan 8.370 nan 0.000 0.452 163 Q N -0.164 119.615 119.800 -0.035 0.000 2.297 163 Q HA -0.122 4.218 4.340 0.000 0.000 0.208 163 Q C 1.162 177.055 176.000 -0.178 0.000 0.981 163 Q CA 1.225 56.980 55.803 -0.079 0.000 0.876 163 Q CB 0.193 28.896 28.738 -0.058 0.000 0.921 163 Q HN 0.147 nan 8.270 nan 0.000 0.446 164 K N -1.743 118.465 120.400 -0.320 0.000 2.438 164 K HA 0.138 4.458 4.320 0.000 0.000 0.206 164 K C -0.320 175.650 176.600 -1.049 0.000 1.081 164 K CA -0.101 55.776 56.287 -0.683 0.000 1.053 164 K CB 0.931 32.885 32.500 -0.911 0.000 0.908 164 K HN 0.112 nan 8.250 nan 0.000 0.556 165 F N 0.015 119.946 119.950 -0.032 0.000 2.995 165 F HA 0.199 4.726 4.527 0.000 0.000 0.382 165 F C 0.502 176.296 175.800 -0.009 0.000 1.019 165 F CA -0.178 57.807 58.000 -0.025 0.000 1.078 165 F CB 0.943 39.921 39.000 -0.037 0.000 1.192 165 F HN -0.005 nan 8.300 nan 0.000 0.553 166 G N 2.823 111.693 108.800 0.116 0.000 2.883 166 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 166 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 166 G C -0.342 174.612 174.900 0.091 0.000 0.908 166 G CA -0.549 44.597 45.100 0.077 0.000 0.978 166 G HN 0.287 nan 8.290 nan 0.000 0.365 167 I N 3.333 123.948 120.570 0.075 0.000 2.406 167 I HA 0.095 4.265 4.170 0.000 0.000 0.293 167 I C 1.949 178.091 176.117 0.041 0.000 1.101 167 I CA -0.427 60.911 61.300 0.065 0.000 1.334 167 I CB 0.306 38.339 38.000 0.056 0.000 1.421 167 I HN 0.480 nan 8.210 nan 0.000 0.513 168 I N 4.697 125.291 120.570 0.039 0.000 2.193 168 I HA -0.113 4.057 4.170 0.000 0.000 0.240 168 I C 1.057 177.186 176.117 0.020 0.000 1.084 168 I CA 1.330 62.645 61.300 0.026 0.000 1.365 168 I CB -0.165 37.850 38.000 0.025 0.000 1.064 168 I HN 0.502 nan 8.210 nan 0.000 0.410 169 K N -0.392 120.020 120.400 0.021 0.000 2.578 169 K HA 0.687 5.007 4.320 0.000 0.000 0.287 169 K C -1.089 175.523 176.600 0.019 0.000 1.010 169 K CA -0.153 56.143 56.287 0.015 0.000 0.889 169 K CB 2.113 34.620 32.500 0.012 0.000 1.514 169 K HN 0.185 nan 8.250 nan 0.000 0.424 170 G N -0.324 108.485 108.800 0.015 0.000 2.355 170 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 170 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 170 G C -1.653 173.255 174.900 0.014 0.000 1.507 170 G CA -0.073 45.038 45.100 0.019 0.000 0.823 170 G HN 0.563 nan 8.290 nan 0.000 0.569 171 T N -1.032 113.533 114.554 0.017 0.000 2.883 171 T HA 0.768 5.118 4.350 0.000 0.000 0.301 171 T C -0.765 173.947 174.700 0.020 0.000 1.158 171 T CA -0.201 61.907 62.100 0.013 0.000 1.007 171 T CB 1.532 70.406 68.868 0.009 0.000 1.186 171 T HN 1.580 nan 8.240 nan 0.000 0.499 172 M N 0.680 120.291 119.600 0.017 0.000 2.618 172 M HA 0.833 5.313 4.480 0.000 0.000 0.281 172 M C -1.164 175.148 176.300 0.020 0.000 1.267 172 M CA -0.507 54.808 55.300 0.025 0.000 0.845 172 M CB 1.424 34.046 32.600 0.036 0.000 1.732 172 M HN 0.355 nan 8.290 nan 0.000 0.461 173 T N 0.310 114.877 114.554 0.022 0.000 2.952 173 T HA 0.684 5.034 4.350 0.000 0.000 0.305 173 T C -1.375 173.347 174.700 0.035 0.000 1.064 173 T CA -0.610 61.504 62.100 0.023 0.000 1.008 173 T CB 1.831 70.705 68.868 0.010 0.000 1.078 173 T HN 0.885 nan 8.240 nan 0.000 0.459 174 T N 2.024 116.618 114.554 0.066 0.000 2.786 174 T HA 0.528 4.878 4.350 0.000 0.000 0.283 174 T C 0.064 174.823 174.700 0.098 0.000 0.992 174 T CA -0.595 61.571 62.100 0.110 0.000 0.954 174 T CB 0.465 69.469 68.868 0.226 0.000 0.934 174 T HN 0.697 nan 8.240 nan 0.000 0.440 175 T N 3.087 117.667 114.554 0.044 0.000 2.997 175 T HA 0.303 4.653 4.350 0.000 0.000 0.311 175 T C 0.022 174.740 174.700 0.031 0.000 1.079 175 T CA -0.697 61.422 62.100 0.032 0.000 0.982 175 T CB -0.257 68.603 68.868 -0.014 0.000 1.032 175 T HN 0.639 nan 8.240 nan 0.000 0.581 176 H N 2.383 121.447 119.070 -0.012 0.000 2.487 176 H HA 0.377 4.933 4.556 0.000 0.000 0.333 176 H C 0.092 175.385 175.328 -0.059 0.000 1.114 176 H CA -0.290 55.733 56.048 -0.042 0.000 1.310 176 H CB 1.455 31.217 29.762 0.000 0.000 1.462 176 H HN 0.587 nan 8.280 nan 0.000 0.516 177 S N 3.677 119.333 115.700 -0.073 0.000 2.579 177 S HA 0.040 4.510 4.470 0.000 0.000 0.275 177 S C -0.389 174.230 174.600 0.030 0.000 1.345 177 S CA -0.492 57.630 58.200 -0.131 0.000 1.031 177 S CB 0.043 63.066 63.200 -0.295 0.000 0.892 177 S HN 0.480 nan 8.310 nan 0.000 0.529 178 Y N 0.519 120.880 120.300 0.101 0.000 2.385 178 Y HA 0.502 5.052 4.550 0.000 0.000 0.346 178 Y C 0.734 176.684 175.900 0.083 0.000 1.270 178 Y CA -0.843 57.305 58.100 0.080 0.000 1.472 178 Y CB -0.429 38.057 38.460 0.044 0.000 1.354 178 Y HN 0.617 nan 8.280 nan 0.000 0.611 179 T N -2.502 112.233 114.554 0.303 0.000 2.887 179 T HA 0.506 4.856 4.350 0.000 0.000 0.292 179 T C 1.016 175.826 174.700 0.183 0.000 1.087 179 T CA -0.575 61.647 62.100 0.204 0.000 1.009 179 T CB 1.248 70.174 68.868 0.098 0.000 1.203 179 T HN 0.944 nan 8.240 nan 0.000 0.518 180 G N -0.124 108.755 108.800 0.132 0.000 2.516 180 G HA2 -0.198 3.762 3.960 0.000 0.000 0.221 180 G HA3 -0.198 3.762 3.960 0.000 0.000 0.221 180 G C 0.952 175.897 174.900 0.076 0.000 1.107 180 G CA 1.162 46.318 45.100 0.094 0.000 0.747 180 G HN 0.922 nan 8.290 nan 0.000 0.567 181 D N -0.369 120.080 120.400 0.081 0.000 2.219 181 D HA -0.021 4.619 4.640 0.000 0.000 0.205 181 D C 1.572 177.970 176.300 0.164 0.000 0.970 181 D CA 0.418 54.477 54.000 0.098 0.000 0.851 181 D CB 0.049 40.908 40.800 0.098 0.000 0.943 181 D HN 0.391 nan 8.370 nan 0.000 0.488 182 Q N 0.396 120.268 119.800 0.120 0.000 2.306 182 Q HA 0.253 4.593 4.340 0.000 0.000 0.241 182 Q C -0.099 175.938 176.000 0.061 0.000 0.948 182 Q CA -0.611 55.245 55.803 0.087 0.000 0.886 182 Q CB 0.984 29.751 28.738 0.049 0.000 1.227 182 Q HN 0.062 nan 8.270 nan 0.000 0.457 183 R N 1.247 121.775 120.500 0.046 0.000 2.539 183 R HA 0.050 4.390 4.340 0.000 0.000 0.275 183 R C 0.851 177.125 176.300 -0.043 0.000 1.077 183 R CA -0.233 55.878 56.100 0.018 0.000 1.097 183 R CB 0.371 30.688 30.300 0.028 0.000 1.018 183 R HN 0.578 nan 8.270 nan 0.000 0.483 184 L N 2.098 123.291 121.223 -0.050 0.000 2.109 184 L HA 0.127 4.467 4.340 0.000 0.000 0.207 184 L C 0.291 177.119 176.870 -0.071 0.000 1.086 184 L CA 1.786 56.574 54.840 -0.086 0.000 0.760 184 L CB 0.101 42.122 42.059 -0.064 0.000 0.910 184 L HN 0.423 nan 8.230 nan 0.000 0.437 185 L N -0.760 120.439 121.223 -0.041 0.000 2.393 185 L HA 0.329 4.669 4.340 0.000 0.000 0.260 185 L C -0.854 176.005 176.870 -0.018 0.000 1.002 185 L CA -1.299 53.522 54.840 -0.031 0.000 0.818 185 L CB 1.594 43.639 42.059 -0.023 0.000 1.369 185 L HN -0.231 nan 8.230 nan 0.000 0.412 186 D N 2.308 122.698 120.400 -0.016 0.000 2.793 186 D HA 0.308 4.948 4.640 0.000 0.000 0.230 186 D C -0.131 176.169 176.300 0.001 0.000 1.139 186 D CA 0.955 54.950 54.000 -0.008 0.000 0.838 186 D CB 0.525 41.320 40.800 -0.009 0.000 1.149 186 D HN 0.677 nan 8.370 nan 0.000 0.526 187 A N 1.944 124.772 122.820 0.013 0.000 2.586 187 A HA 0.566 4.886 4.320 0.000 0.000 0.290 187 A C 0.249 177.861 177.584 0.047 0.000 1.086 187 A CA -0.785 51.265 52.037 0.023 0.000 0.665 187 A CB 0.883 19.894 19.000 0.019 0.000 1.279 187 A HN 0.333 nan 8.150 nan 0.000 0.423 191 R N 0.795 121.468 120.500 0.288 0.000 2.096 191 R HA -0.112 4.228 4.340 0.000 0.000 0.240 191 R C 0.286 176.702 176.300 0.193 0.000 1.139 191 R CA 1.533 57.746 56.100 0.189 0.000 0.952 191 R CB -0.030 30.334 30.300 0.108 0.000 0.854 191 R HN 0.371 nan 8.270 nan 0.000 0.436 192 D N 1.178 121.745 120.400 0.278 0.000 2.374 192 D HA 0.006 4.646 4.640 0.000 0.000 0.240 192 D C 1.030 177.254 176.300 -0.128 0.000 1.229 192 D CA 0.047 54.029 54.000 -0.030 0.000 0.895 192 D CB 0.699 41.394 40.800 -0.174 0.000 1.046 192 D HN 0.088 nan 8.370 nan 0.000 0.498 193 L N 3.353 124.548 121.223 -0.046 0.000 2.351 193 L HA -0.157 4.183 4.340 0.000 0.000 0.220 193 L C 2.330 179.153 176.870 -0.078 0.000 1.127 193 L CA 0.839 55.653 54.840 -0.044 0.000 0.786 193 L CB -0.130 41.918 42.059 -0.018 0.000 0.914 193 L HN 0.298 nan 8.230 nan 0.000 0.443 194 R N -0.524 119.911 120.500 -0.109 0.000 2.156 194 R HA 0.045 4.385 4.340 0.000 0.000 0.207 194 R C 2.026 178.235 176.300 -0.152 0.000 1.040 194 R CA 0.266 56.305 56.100 -0.101 0.000 1.013 194 R CB -0.001 30.253 30.300 -0.076 0.000 0.931 194 R HN 0.308 nan 8.270 nan 0.000 0.465 195 R N 0.500 120.823 120.500 -0.294 0.000 2.299 195 R HA 0.135 4.475 4.340 0.000 0.000 0.197 195 R C 1.479 177.575 176.300 -0.340 0.000 0.971 195 R CA 0.494 56.356 56.100 -0.397 0.000 1.030 195 R CB 0.270 30.125 30.300 -0.742 0.000 0.932 195 R HN 0.092 nan 8.270 nan 0.000 0.477 196 A N 0.841 123.520 122.820 -0.235 0.000 2.238 196 A HA 0.071 4.391 4.320 0.000 0.000 0.208 196 A C 0.526 178.089 177.584 -0.034 0.000 1.177 196 A CA 0.211 52.216 52.037 -0.053 0.000 0.804 196 A CB 0.125 19.127 19.000 0.003 0.000 0.823 196 A HN -0.013 nan 8.150 nan 0.000 0.482 197 R N -0.179 120.287 120.500 -0.057 0.000 2.540 197 R HA 0.528 4.868 4.340 0.000 0.000 0.287 197 R C 0.072 176.348 176.300 -0.040 0.000 0.980 197 R CA -0.042 56.035 56.100 -0.039 0.000 0.966 197 R CB 1.117 31.395 30.300 -0.037 0.000 1.106 197 R HN 0.231 nan 8.270 nan 0.000 0.480 198 A N 1.970 124.768 122.820 -0.037 0.000 2.581 198 A HA 0.012 4.332 4.320 0.000 0.000 0.257 198 A C 1.326 178.873 177.584 -0.061 0.000 1.022 198 A CA 1.023 53.030 52.037 -0.050 0.000 0.812 198 A CB -0.129 18.847 19.000 -0.040 0.000 0.918 198 A HN 0.886 nan 8.150 nan 0.000 0.516 199 A N 2.272 125.029 122.820 -0.106 0.000 1.968 199 A HA -0.059 4.261 4.320 0.000 0.000 0.217 199 A C 1.974 179.487 177.584 -0.118 0.000 1.169 199 A CA 1.599 53.562 52.037 -0.122 0.000 0.638 199 A CB -0.519 18.340 19.000 -0.236 0.000 0.812 199 A HN 1.098 nan 8.150 nan 0.000 0.446 200 C N -0.541 118.655 119.300 -0.173 0.000 2.626 200 C HA 0.458 4.918 4.460 0.000 0.000 0.266 200 C C 1.528 176.514 174.990 -0.006 0.000 1.317 200 C CA 0.152 59.122 59.018 -0.080 0.000 1.716 200 C CB -1.645 26.018 27.740 -0.127 0.000 1.819 200 C HN 0.547 nan 8.230 nan 0.000 0.578 201 L N -0.013 121.201 121.223 -0.015 0.000 2.858 201 L HA 0.347 4.687 4.340 0.000 0.000 0.251 201 L C -0.112 176.763 176.870 0.009 0.000 1.149 201 L CA 0.156 54.995 54.840 -0.001 0.000 0.955 201 L CB -0.392 41.660 42.059 -0.013 0.000 1.289 201 L HN 0.267 nan 8.230 nan 0.000 0.542 202 N N -0.447 118.263 118.700 0.017 0.000 2.697 202 N HA 0.560 5.300 4.740 0.000 0.000 0.272 202 N C -1.150 174.382 175.510 0.036 0.000 1.381 202 N CA -0.706 52.356 53.050 0.019 0.000 0.797 202 N CB 2.541 41.031 38.487 0.005 0.000 1.523 202 N HN -0.095 nan 8.380 nan 0.000 0.518 203 I N 1.713 122.300 120.570 0.028 0.000 2.354 203 I HA 0.328 4.498 4.170 0.000 0.000 0.286 203 I C -0.977 175.153 176.117 0.021 0.000 1.007 203 I CA -0.717 60.602 61.300 0.032 0.000 1.167 203 I CB 1.261 39.276 38.000 0.025 0.000 1.320 203 I HN 0.135 nan 8.210 nan 0.000 0.458 204 V N 8.678 128.607 119.914 0.025 0.000 2.334 204 V HA 0.329 4.449 4.120 0.000 0.000 0.281 204 V C -2.353 173.742 176.094 0.002 0.000 1.016 204 V CA -1.854 60.449 62.300 0.005 0.000 0.832 204 V CB 1.323 33.144 31.823 -0.004 0.000 0.999 204 V HN 0.531 nan 8.190 nan 0.000 0.439 205 P HA 0.428 nan 4.420 nan 0.000 0.280 205 P C -0.326 176.962 177.300 -0.020 0.000 1.244 205 P CA 0.132 63.229 63.100 -0.006 0.000 0.784 205 P CB 1.042 32.739 31.700 -0.006 0.000 0.913 206 T N 0.660 115.203 114.554 -0.019 0.000 2.885 206 T HA 0.431 4.781 4.350 0.000 0.000 0.322 206 T C -0.630 174.056 174.700 -0.023 0.000 1.387 206 T CA -0.548 61.533 62.100 -0.032 0.000 1.041 206 T CB 0.475 69.313 68.868 -0.049 0.000 1.287 206 T HN 0.321 nan 8.240 nan 0.000 0.491 207 S N 2.263 117.950 115.700 -0.022 0.000 2.573 207 S HA 0.535 5.005 4.470 0.000 0.000 0.277 207 S C 0.222 174.810 174.600 -0.020 0.000 1.346 207 S CA -0.331 57.860 58.200 -0.016 0.000 1.034 207 S CB 1.055 64.248 63.200 -0.012 0.000 0.879 207 S HN 0.904 nan 8.310 nan 0.000 0.528 208 T N -0.219 114.326 114.554 -0.015 0.000 2.916 208 T HA 0.631 4.981 4.350 0.000 0.000 0.305 208 T C 0.693 175.385 174.700 -0.014 0.000 1.119 208 T CA -0.131 61.959 62.100 -0.017 0.000 1.008 208 T CB 1.272 70.137 68.868 -0.005 0.000 1.129 208 T HN 0.836 nan 8.240 nan 0.000 0.480 209 G N 0.912 109.702 108.800 -0.017 0.000 3.062 209 G HA2 0.402 4.362 3.960 0.000 0.000 0.228 209 G HA3 0.402 4.362 3.960 0.000 0.000 0.228 209 G C 1.602 176.490 174.900 -0.020 0.000 1.094 209 G CA 0.669 45.760 45.100 -0.016 0.000 0.782 209 G HN 0.997 nan 8.290 nan 0.000 0.541 210 A N 1.035 123.843 122.820 -0.020 0.000 2.054 210 A HA 0.055 4.375 4.320 0.000 0.000 0.223 210 A C 2.555 180.113 177.584 -0.043 0.000 1.169 210 A CA 2.555 54.575 52.037 -0.028 0.000 0.655 210 A CB -0.348 18.642 19.000 -0.018 0.000 0.812 210 A HN 0.768 nan 8.150 nan 0.000 0.462 211 A N -0.891 121.908 122.820 -0.035 0.000 1.924 211 A HA 0.088 4.408 4.320 0.000 0.000 0.211 211 A C 2.025 179.586 177.584 -0.039 0.000 1.198 211 A CA 1.136 53.148 52.037 -0.042 0.000 0.657 211 A CB -0.188 18.795 19.000 -0.028 0.000 0.852 211 A HN 0.482 nan 8.150 nan 0.000 0.454 212 K N 0.239 120.621 120.400 -0.029 0.000 2.148 212 K HA 0.013 4.333 4.320 0.000 0.000 0.204 212 K C 2.087 178.668 176.600 -0.032 0.000 1.050 212 K CA 1.004 57.275 56.287 -0.027 0.000 0.942 212 K CB -0.238 32.250 32.500 -0.020 0.000 0.724 212 K HN 0.402 nan 8.250 nan 0.000 0.446 213 A N 1.128 123.928 122.820 -0.033 0.000 2.015 213 A HA -0.070 4.250 4.320 0.000 0.000 0.219 213 A C 2.269 179.825 177.584 -0.047 0.000 1.163 213 A CA 0.907 52.922 52.037 -0.036 0.000 0.646 213 A CB -0.441 18.542 19.000 -0.028 0.000 0.806 213 A HN 0.054 nan 8.150 nan 0.000 0.448 214 V N -0.103 119.777 119.914 -0.057 0.000 2.469 214 V HA -0.277 3.843 4.120 0.000 0.000 0.251 214 V C 2.961 179.018 176.094 -0.061 0.000 1.064 214 V CA 1.758 64.015 62.300 -0.072 0.000 1.066 214 V CB -1.092 30.674 31.823 -0.095 0.000 0.667 214 V HN 0.610 nan 8.190 nan 0.000 0.461 215 A N -0.327 122.462 122.820 -0.051 0.000 2.019 215 A HA -0.117 4.203 4.320 0.000 0.000 0.219 215 A C 2.191 179.746 177.584 -0.048 0.000 1.164 215 A CA 1.474 53.485 52.037 -0.044 0.000 0.644 215 A CB -0.404 18.575 19.000 -0.035 0.000 0.805 215 A HN 0.526 nan 8.150 nan 0.000 0.449 216 L N -0.236 120.954 121.223 -0.055 0.000 2.017 216 L HA -0.152 4.188 4.340 0.000 0.000 0.208 216 L C 2.588 179.407 176.870 -0.086 0.000 1.073 216 L CA 1.658 56.455 54.840 -0.072 0.000 0.745 216 L CB -0.543 41.469 42.059 -0.078 0.000 0.894 216 L HN 0.451 nan 8.230 nan 0.000 0.432 217 V N -3.363 116.506 119.914 -0.075 0.000 3.235 217 V HA 0.084 4.204 4.120 0.000 0.000 0.259 217 V C 0.923 176.990 176.094 -0.045 0.000 1.133 217 V CA 0.417 62.678 62.300 -0.065 0.000 1.128 217 V CB -0.107 31.689 31.823 -0.045 0.000 0.757 217 V HN 0.223 nan 8.190 nan 0.000 0.469 218 L N 0.889 122.084 121.223 -0.046 0.000 2.462 218 L HA 0.438 4.778 4.340 0.000 0.000 0.255 218 L C -1.948 174.901 176.870 -0.034 0.000 1.076 218 L CA -1.443 53.374 54.840 -0.037 0.000 0.920 218 L CB 2.015 44.048 42.059 -0.043 0.000 1.214 218 L HN 0.005 nan 8.230 nan 0.000 0.472 219 P HA -0.152 nan 4.420 nan 0.000 0.216 219 P C 1.170 178.458 177.300 -0.020 0.000 1.150 219 P CA 1.144 64.229 63.100 -0.025 0.000 0.843 219 P CB 0.268 31.955 31.700 -0.021 0.000 0.787 220 N N -1.048 117.642 118.700 -0.016 0.000 2.430 220 N HA -0.104 4.636 4.740 0.000 0.000 0.186 220 N C 0.936 176.439 175.510 -0.011 0.000 1.032 220 N CA 0.838 53.881 53.050 -0.012 0.000 0.893 220 N CB -0.627 37.854 38.487 -0.009 0.000 0.957 220 N HN 0.129 nan 8.380 nan 0.000 0.442 221 L N -0.468 120.744 121.223 -0.018 0.000 2.741 221 L HA 0.185 4.525 4.340 0.000 0.000 0.237 221 L C 0.583 177.442 176.870 -0.019 0.000 1.178 221 L CA -0.315 54.514 54.840 -0.018 0.000 0.973 221 L CB -0.009 42.033 42.059 -0.028 0.000 1.255 221 L HN -0.064 nan 8.230 nan 0.000 0.498 222 K N 1.770 122.160 120.400 -0.018 0.000 2.484 222 K HA 0.016 4.336 4.320 0.000 0.000 0.280 222 K C 1.155 177.747 176.600 -0.014 0.000 1.013 222 K CA 0.968 57.245 56.287 -0.018 0.000 1.029 222 K CB 0.558 33.048 32.500 -0.017 0.000 0.902 222 K HN 0.324 nan 8.250 nan 0.000 0.481 223 G N 4.094 112.886 108.800 -0.014 0.000 2.296 223 G HA2 -0.318 3.642 3.960 0.000 0.000 0.282 223 G HA3 -0.318 3.642 3.960 0.000 0.000 0.282 223 G C 0.625 175.521 174.900 -0.008 0.000 1.014 223 G CA 1.194 46.287 45.100 -0.010 0.000 0.812 223 G HN 0.762 nan 8.290 nan 0.000 0.508 224 K N -1.471 118.923 120.400 -0.009 0.000 2.391 224 K HA 0.399 4.719 4.320 0.000 0.000 0.197 224 K C 1.005 177.602 176.600 -0.005 0.000 1.087 224 K CA 0.083 56.367 56.287 -0.004 0.000 1.012 224 K CB 0.579 33.077 32.500 -0.002 0.000 0.925 224 K HN 0.390 nan 8.250 nan 0.000 0.547 225 L N 0.353 121.569 121.223 -0.011 0.000 2.286 225 L HA 0.457 4.797 4.340 0.000 0.000 0.265 225 L C -0.303 176.560 176.870 -0.012 0.000 1.012 225 L CA -1.024 53.809 54.840 -0.012 0.000 0.818 225 L CB 1.531 43.576 42.059 -0.024 0.000 1.337 225 L HN -0.003 nan 8.230 nan 0.000 0.438 226 N N -0.930 117.765 118.700 -0.009 0.000 3.339 226 N HA 0.715 5.455 4.740 0.000 0.000 0.275 226 N C -1.342 174.166 175.510 -0.004 0.000 1.514 226 N CA 0.296 53.342 53.050 -0.007 0.000 0.879 226 N CB 2.440 40.925 38.487 -0.004 0.000 1.557 226 N HN 0.819 nan 8.380 nan 0.000 0.524 227 G N 0.093 108.892 108.800 -0.001 0.000 2.320 227 G HA2 0.395 4.356 3.960 0.000 0.000 0.297 227 G HA3 0.395 4.356 3.960 0.000 0.000 0.297 227 G C -1.881 173.021 174.900 0.004 0.000 1.344 227 G CA -0.369 44.733 45.100 0.004 0.000 0.851 227 G HN 0.596 nan 8.290 nan 0.000 0.567 228 I N -0.800 119.776 120.570 0.010 0.000 3.354 228 I HA 0.843 5.013 4.170 0.000 0.000 0.316 228 I C -0.766 175.363 176.117 0.021 0.000 1.182 228 I CA -1.251 60.055 61.300 0.009 0.000 0.942 228 I CB 2.167 40.170 38.000 0.006 0.000 1.299 228 I HN 1.275 nan 8.210 nan 0.000 0.473 229 A N 3.608 126.440 122.820 0.019 0.000 2.414 229 A HA 0.790 5.110 4.320 0.000 0.000 0.306 229 A C -1.798 175.805 177.584 0.032 0.000 1.054 229 A CA -0.509 51.550 52.037 0.037 0.000 0.724 229 A CB 1.578 20.596 19.000 0.030 0.000 1.267 229 A HN 0.552 nan 8.150 nan 0.000 0.418 230 L N 3.201 124.455 121.223 0.051 0.000 2.345 230 L HA 0.431 4.771 4.340 0.000 0.000 0.274 230 L C -0.269 176.643 176.870 0.070 0.000 0.999 230 L CA -0.867 53.999 54.840 0.044 0.000 0.849 230 L CB 1.374 43.453 42.059 0.033 0.000 1.220 230 L HN 0.637 nan 8.230 nan 0.000 0.422 231 R N 3.218 123.758 120.500 0.066 0.000 2.248 231 R HA 0.371 4.711 4.340 0.000 0.000 0.328 231 R C -0.215 176.147 176.300 0.103 0.000 1.067 231 R CA -0.293 55.867 56.100 0.100 0.000 0.924 231 R CB 1.140 31.494 30.300 0.090 0.000 1.013 231 R HN 0.460 nan 8.270 nan 0.000 0.454 232 V N 0.471 120.450 119.914 0.108 0.000 2.994 232 V HA 0.513 4.634 4.120 0.000 0.000 0.318 232 V C -2.231 173.964 176.094 0.168 0.000 1.085 232 V CA -2.811 59.552 62.300 0.105 0.000 0.998 232 V CB 2.088 33.951 31.823 0.066 0.000 1.063 232 V HN 0.411 nan 8.190 nan 0.000 0.447 233 P HA 0.132 nan 4.420 nan 0.000 0.271 233 P C -0.177 177.255 177.300 0.220 0.000 1.601 233 P CA 0.709 63.976 63.100 0.277 0.000 0.856 233 P CB -0.884 30.913 31.700 0.163 0.000 1.820 234 T N -4.432 110.132 114.554 0.015 0.000 2.893 234 T HA 0.449 4.799 4.350 0.000 0.000 0.291 234 T C -2.480 171.821 174.700 -0.666 0.000 1.028 234 T CA -2.543 59.461 62.100 -0.161 0.000 0.995 234 T CB 2.404 71.213 68.868 -0.098 0.000 1.051 234 T HN -0.275 nan 8.240 nan 0.000 0.470 235 P HA 0.123 nan 4.420 nan 0.000 0.218 235 P C 0.095 177.178 177.300 -0.361 0.000 1.152 235 P CA 0.760 63.534 63.100 -0.544 0.000 0.826 235 P CB 0.192 31.813 31.700 -0.131 0.000 0.790 236 N N -2.331 116.227 118.700 -0.235 0.000 2.591 236 N HA 0.418 5.158 4.740 0.000 0.000 0.263 236 N C -1.932 173.487 175.510 -0.151 0.000 1.308 236 N CA -0.608 52.343 53.050 -0.165 0.000 0.837 236 N CB 1.339 39.773 38.487 -0.088 0.000 1.548 236 N HN -0.305 nan 8.380 nan 0.000 0.493 237 V N 0.298 120.108 119.914 -0.174 0.000 3.345 237 V HA -0.106 4.014 4.120 0.000 0.000 0.481 237 V C -0.695 175.231 176.094 -0.280 0.000 0.682 237 V CA 0.231 62.432 62.300 -0.164 0.000 2.024 237 V CB -1.466 30.355 31.823 -0.004 0.000 2.475 237 V HN 0.790 nan 8.190 nan 0.000 0.501 238 S N 2.353 117.709 115.700 -0.573 0.000 2.745 238 S HA 0.944 5.414 4.470 0.000 0.000 0.306 238 S C -0.491 173.866 174.600 -0.404 0.000 1.137 238 S CA -0.251 57.549 58.200 -0.667 0.000 0.900 238 S CB 2.546 64.966 63.200 -1.301 0.000 1.176 238 S HN 1.746 nan 8.310 nan 0.000 0.520 239 V N 1.156 120.947 119.914 -0.205 0.000 2.932 239 V HA 0.668 4.788 4.120 0.000 0.000 0.307 239 V C -1.593 174.495 176.094 -0.009 0.000 1.147 239 V CA -0.477 61.712 62.300 -0.186 0.000 0.951 239 V CB 1.911 33.280 31.823 -0.757 0.000 1.031 239 V HN 0.676 nan 8.190 nan 0.000 0.426 240 V N 4.645 124.554 119.914 -0.007 0.000 2.472 240 V HA 0.518 4.638 4.120 0.000 0.000 0.290 240 V C -0.602 175.441 176.094 -0.086 0.000 1.037 240 V CA -0.361 61.947 62.300 0.012 0.000 0.908 240 V CB 1.809 33.674 31.823 0.069 0.000 0.985 240 V HN 0.993 nan 8.190 nan 0.000 0.454 241 D N 3.892 124.269 120.400 -0.038 0.000 2.461 241 D HA 0.461 5.101 4.640 0.000 0.000 0.240 241 D C -1.043 175.264 176.300 0.013 0.000 1.094 241 D CA -0.289 53.681 54.000 -0.051 0.000 0.868 241 D CB 1.239 42.006 40.800 -0.056 0.000 1.062 241 D HN 0.348 nan 8.370 nan 0.000 0.530 242 L N 5.095 126.346 121.223 0.046 0.000 2.313 242 L HA 0.633 4.973 4.340 0.000 0.000 0.283 242 L C -1.180 175.734 176.870 0.074 0.000 1.013 242 L CA -0.919 53.985 54.840 0.107 0.000 0.816 242 L CB 1.693 43.919 42.059 0.280 0.000 1.236 242 L HN 0.270 nan 8.230 nan 0.000 0.419 243 V N 4.680 124.628 119.914 0.055 0.000 2.409 243 V HA 0.841 4.961 4.120 0.000 0.000 0.290 243 V C -0.572 175.546 176.094 0.041 0.000 1.017 243 V CA -0.546 61.777 62.300 0.038 0.000 0.841 243 V CB 1.163 32.996 31.823 0.017 0.000 1.003 243 V HN 0.704 nan 8.190 nan 0.000 0.426 244 V N 1.829 121.771 119.914 0.047 0.000 2.876 244 V HA 0.675 4.795 4.120 0.000 0.000 0.312 244 V C -0.415 175.694 176.094 0.026 0.000 1.085 244 V CA -0.765 61.561 62.300 0.042 0.000 0.945 244 V CB 1.817 33.679 31.823 0.065 0.000 1.017 244 V HN 1.089 nan 8.190 nan 0.000 0.428 245 Q N 2.600 122.414 119.800 0.023 0.000 2.349 245 Q HA 0.627 4.968 4.340 0.000 0.000 0.254 245 Q C -0.551 175.465 176.000 0.027 0.000 0.980 245 Q CA -0.607 55.206 55.803 0.016 0.000 0.924 245 Q CB 1.646 30.392 28.738 0.014 0.000 1.209 245 Q HN 1.170 nan 8.270 nan 0.000 0.445 246 V N 1.567 121.494 119.914 0.023 0.000 2.617 246 V HA 0.383 4.503 4.120 0.000 0.000 0.298 246 V C 0.694 176.823 176.094 0.058 0.000 1.048 246 V CA -0.306 62.028 62.300 0.056 0.000 0.964 246 V CB 1.691 33.554 31.823 0.066 0.000 1.004 246 V HN 0.864 nan 8.190 nan 0.000 0.466 247 S N 1.496 117.244 115.700 0.079 0.000 2.383 247 S HA -0.055 4.415 4.470 0.000 0.000 0.227 247 S C 0.991 175.639 174.600 0.080 0.000 1.026 247 S CA 1.153 59.393 58.200 0.066 0.000 0.981 247 S CB -0.251 62.984 63.200 0.059 0.000 0.818 247 S HN 0.848 nan 8.310 nan 0.000 0.472 248 K N 2.464 122.943 120.400 0.132 0.000 2.262 248 K HA 0.151 4.471 4.320 0.000 0.000 0.282 248 K C -0.874 175.799 176.600 0.122 0.000 1.066 248 K CA -0.336 56.045 56.287 0.157 0.000 0.901 248 K CB 0.422 33.077 32.500 0.259 0.000 1.089 248 K HN 0.023 nan 8.250 nan 0.000 0.476 249 K N 2.587 123.037 120.400 0.083 0.000 2.472 249 K HA -0.030 4.290 4.320 0.000 0.000 0.280 249 K C 0.109 176.753 176.600 0.074 0.000 1.028 249 K CA 0.558 56.877 56.287 0.053 0.000 1.045 249 K CB 0.893 33.423 32.500 0.051 0.000 0.902 249 K HN 0.607 nan 8.250 nan 0.000 0.478 250 T N 2.160 116.719 114.554 0.008 0.000 2.754 250 T HA 0.689 5.039 4.350 0.000 0.000 0.296 250 T C -1.804 172.965 174.700 0.115 0.000 1.205 250 T CA -0.878 61.235 62.100 0.022 0.000 1.009 250 T CB 0.662 69.270 68.868 -0.433 0.000 1.368 250 T HN 0.390 nan 8.240 nan 0.000 0.509 251 F N -0.150 119.715 119.950 -0.142 0.000 2.588 251 F HA 0.871 5.398 4.527 0.000 0.000 0.314 251 F C 1.027 176.762 175.800 -0.108 0.000 1.069 251 F CA -0.889 57.050 58.000 -0.101 0.000 0.931 251 F CB 0.448 39.417 39.000 -0.052 0.000 1.260 251 F HN 0.650 nan 8.300 nan 0.000 0.465 252 A N 0.967 123.748 122.820 -0.065 0.000 1.915 252 A HA -0.252 4.068 4.320 0.000 0.000 0.220 252 A C 1.944 179.395 177.584 -0.220 0.000 1.198 252 A CA 2.459 54.421 52.037 -0.124 0.000 0.647 252 A CB -1.242 17.752 19.000 -0.011 0.000 0.825 252 A HN 0.959 nan 8.150 nan 0.000 0.456 253 E N -0.572 119.518 120.200 -0.184 0.000 2.070 253 E HA -0.274 4.076 4.350 0.000 0.000 0.197 253 E C 2.082 178.455 176.600 -0.378 0.000 1.004 253 E CA 1.764 58.059 56.400 -0.174 0.000 0.805 253 E CB -0.229 29.558 29.700 0.146 0.000 0.744 253 E HN 0.973 nan 8.360 nan 0.000 0.451 254 E N 0.320 119.981 120.200 -0.897 0.000 2.216 254 E HA -0.082 4.268 4.350 0.000 0.000 0.192 254 E C 2.053 178.460 176.600 -0.322 0.000 0.988 254 E CA 0.757 56.827 56.400 -0.551 0.000 0.834 254 E CB -0.085 29.243 29.700 -0.620 0.000 0.772 254 E HN 0.012 nan 8.360 nan 0.000 0.479 255 V N 2.106 121.773 119.914 -0.412 0.000 2.392 255 V HA -0.302 3.818 4.120 0.000 0.000 0.249 255 V C 1.890 177.769 176.094 -0.358 0.000 1.059 255 V CA 2.327 64.409 62.300 -0.364 0.000 1.051 255 V CB -0.808 30.766 31.823 -0.415 0.000 0.658 255 V HN 0.391 nan 8.190 nan 0.000 0.455 256 N N -0.048 118.563 118.700 -0.148 0.000 2.331 256 N HA -0.055 4.685 4.740 0.000 0.000 0.180 256 N C 1.871 177.400 175.510 0.032 0.000 1.019 256 N CA 0.950 54.038 53.050 0.063 0.000 0.881 256 N CB -0.185 38.345 38.487 0.071 0.000 0.972 256 N HN 0.491 nan 8.380 nan 0.000 0.435 257 A N 1.164 123.950 122.820 -0.057 0.000 1.969 257 A HA 0.069 4.389 4.320 0.000 0.000 0.218 257 A C 2.287 179.851 177.584 -0.033 0.000 1.169 257 A CA 1.361 53.382 52.037 -0.027 0.000 0.635 257 A CB -0.468 18.503 19.000 -0.048 0.000 0.810 257 A HN 0.324 nan 8.150 nan 0.000 0.445 258 A N -1.069 121.682 122.820 -0.114 0.000 1.969 258 A HA 0.107 4.427 4.320 0.000 0.000 0.218 258 A C 1.834 179.378 177.584 -0.067 0.000 1.169 258 A CA 1.345 53.294 52.037 -0.147 0.000 0.635 258 A CB -0.585 18.278 19.000 -0.228 0.000 0.810 258 A HN 0.424 nan 8.150 nan 0.000 0.445 259 F N -0.043 119.938 119.950 0.053 0.000 2.149 259 F HA 0.030 4.557 4.527 0.000 0.000 0.294 259 F C 2.442 178.263 175.800 0.034 0.000 1.095 259 F CA 0.984 59.013 58.000 0.048 0.000 1.276 259 F CB -0.667 38.351 39.000 0.031 0.000 1.023 259 F HN 0.096 nan 8.300 nan 0.000 0.480 260 R N 0.169 120.801 120.500 0.221 0.000 2.193 260 R HA -0.180 4.160 4.340 0.000 0.000 0.229 260 R C 1.979 178.336 176.300 0.095 0.000 1.110 260 R CA 1.362 57.540 56.100 0.131 0.000 0.988 260 R CB -0.439 29.916 30.300 0.093 0.000 0.871 260 R HN 0.409 nan 8.270 nan 0.000 0.458 261 E N 0.243 120.493 120.200 0.082 0.000 2.051 261 E HA -0.074 4.276 4.350 0.000 0.000 0.189 261 E C 1.658 178.294 176.600 0.061 0.000 0.979 261 E CA 1.032 57.463 56.400 0.052 0.000 0.803 261 E CB 0.251 29.963 29.700 0.021 0.000 0.761 261 E HN 0.134 nan 8.360 nan 0.000 0.451 262 S N 0.328 116.083 115.700 0.091 0.000 2.387 262 S HA -0.041 4.429 4.470 0.000 0.000 0.226 262 S C 1.985 176.640 174.600 0.093 0.000 1.026 262 S CA 0.734 58.989 58.200 0.093 0.000 0.972 262 S CB -0.014 63.266 63.200 0.132 0.000 0.814 262 S HN 0.411 nan 8.310 nan 0.000 0.477 263 A N 1.543 124.430 122.820 0.112 0.000 2.070 263 A HA -0.121 4.199 4.320 0.000 0.000 0.220 263 A C 1.564 179.187 177.584 0.065 0.000 1.159 263 A CA 1.352 53.441 52.037 0.087 0.000 0.656 263 A CB -0.291 18.764 19.000 0.091 0.000 0.800 263 A HN 0.336 nan 8.150 nan 0.000 0.453 264 D N -1.198 119.239 120.400 0.061 0.000 2.367 264 D HA 0.040 4.680 4.640 0.000 0.000 0.207 264 D C 0.808 177.131 176.300 0.038 0.000 1.034 264 D CA 0.256 54.284 54.000 0.047 0.000 0.861 264 D CB 0.188 41.014 40.800 0.044 0.000 0.943 264 D HN 0.449 nan 8.370 nan 0.000 0.515 265 N N 0.368 119.093 118.700 0.040 0.000 2.927 265 N HA -0.049 4.691 4.740 0.000 0.000 0.156 265 N C 1.653 177.182 175.510 0.032 0.000 1.474 265 N CA 0.003 53.072 53.050 0.031 0.000 1.124 265 N CB -0.088 38.415 38.487 0.026 0.000 1.132 265 N HN 0.074 nan 8.380 nan 0.000 0.444 266 E N 1.578 121.797 120.200 0.033 0.000 2.070 266 E HA -0.150 4.200 4.350 0.000 0.000 0.197 266 E C 0.980 177.603 176.600 0.038 0.000 1.004 266 E CA 1.357 57.777 56.400 0.032 0.000 0.805 266 E CB -0.428 29.292 29.700 0.032 0.000 0.744 266 E HN 0.292 nan 8.360 nan 0.000 0.451 267 L N 1.312 122.565 121.223 0.050 0.000 2.783 267 L HA 0.226 4.566 4.340 0.000 0.000 0.236 267 L C 0.746 177.645 176.870 0.048 0.000 1.225 267 L CA -0.435 54.436 54.840 0.052 0.000 1.026 267 L CB -0.067 42.034 42.059 0.070 0.000 1.314 267 L HN 0.071 nan 8.230 nan 0.000 0.489 268 K N 0.599 121.024 120.400 0.041 0.000 2.485 268 K HA 0.156 4.476 4.320 0.000 0.000 0.277 268 K C 1.325 177.945 176.600 0.034 0.000 0.990 268 K CA 1.041 57.351 56.287 0.038 0.000 0.994 268 K CB 0.502 33.021 32.500 0.032 0.000 0.906 268 K HN 0.261 nan 8.250 nan 0.000 0.488 269 G N 3.436 112.258 108.800 0.037 0.000 2.245 269 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 269 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 269 G C 0.551 175.472 174.900 0.035 0.000 0.985 269 G CA 0.457 45.577 45.100 0.034 0.000 0.625 269 G HN 0.542 nan 8.290 nan 0.000 0.536 270 I N -1.183 119.410 120.570 0.037 0.000 3.565 270 I HA 0.459 4.629 4.170 0.000 0.000 0.287 270 I C 0.890 177.035 176.117 0.046 0.000 1.193 270 I CA 0.328 61.650 61.300 0.037 0.000 1.402 270 I CB -0.408 37.611 38.000 0.031 0.000 1.284 270 I HN 0.246 nan 8.210 nan 0.000 0.454 271 L N -0.336 120.916 121.223 0.049 0.000 2.333 271 L HA 0.657 4.997 4.340 0.000 0.000 0.269 271 L C -0.346 176.548 176.870 0.039 0.000 1.010 271 L CA -0.072 54.793 54.840 0.042 0.000 0.818 271 L CB 1.950 44.042 42.059 0.054 0.000 1.306 271 L HN -0.003 nan 8.230 nan 0.000 0.430 272 S N 1.921 117.631 115.700 0.017 0.000 2.579 272 S HA 0.872 5.342 4.470 0.000 0.000 0.272 272 S C -1.854 172.745 174.600 -0.001 0.000 1.141 272 S CA -0.501 57.717 58.200 0.030 0.000 0.843 272 S CB 1.665 64.898 63.200 0.055 0.000 1.122 272 S HN 0.444 nan 8.310 nan 0.000 0.468 273 V N 2.089 122.022 119.914 0.032 0.000 2.483 273 V HA 0.515 4.635 4.120 0.000 0.000 0.297 273 V C -0.269 175.864 176.094 0.065 0.000 1.027 273 V CA -0.859 61.459 62.300 0.030 0.000 0.855 273 V CB 1.000 32.864 31.823 0.067 0.000 0.995 273 V HN 0.958 nan 8.190 nan 0.000 0.424 274 C N 4.315 123.665 119.300 0.083 0.000 2.303 274 C HA 0.543 5.003 4.460 0.000 0.000 0.326 274 C C 0.133 175.190 174.990 0.112 0.000 1.285 274 C CA -0.449 58.645 59.018 0.126 0.000 1.675 274 C CB 0.175 28.052 27.740 0.229 0.000 2.289 274 C HN 0.894 nan 8.230 nan 0.000 0.512 275 D N 4.427 124.880 120.400 0.088 0.000 3.133 275 D HA 0.291 4.931 4.640 0.000 0.000 0.288 275 D C -0.341 175.997 176.300 0.065 0.000 1.346 275 D CA 0.318 54.362 54.000 0.073 0.000 0.934 275 D CB 0.634 41.469 40.800 0.057 0.000 1.042 275 D HN 0.670 nan 8.370 nan 0.000 0.506 276 E N 0.646 120.894 120.200 0.081 0.000 2.343 276 E HA 0.365 4.715 4.350 0.000 0.000 0.278 276 E C -2.703 173.936 176.600 0.064 0.000 0.910 276 E CA -2.013 54.418 56.400 0.051 0.000 0.757 276 E CB 2.229 31.940 29.700 0.019 0.000 1.218 276 E HN -0.197 nan 8.360 nan 0.000 0.435 277 P HA 0.210 nan 4.420 nan 0.000 0.244 277 P C -0.922 176.377 177.300 -0.001 0.000 1.769 277 P CA 0.212 63.338 63.100 0.043 0.000 1.102 277 P CB -0.140 31.576 31.700 0.027 0.000 1.937 278 L N 1.229 122.448 121.223 -0.007 0.000 2.331 278 L HA 0.713 5.054 4.340 0.000 0.000 0.268 278 L C 0.685 177.445 176.870 -0.183 0.000 1.015 278 L CA -1.345 53.388 54.840 -0.179 0.000 0.807 278 L CB 1.527 43.341 42.059 -0.408 0.000 1.293 278 L HN -0.005 nan 8.230 nan 0.000 0.451 279 V N -2.986 116.703 119.914 -0.374 0.000 3.113 279 V HA 0.426 4.546 4.120 0.000 0.000 0.316 279 V C 0.931 176.633 176.094 -0.654 0.000 1.125 279 V CA 0.030 62.123 62.300 -0.345 0.000 1.026 279 V CB 1.415 33.154 31.823 -0.139 0.000 1.080 279 V HN 0.936 nan 8.190 nan 0.000 0.444 280 S N 1.360 116.749 115.700 -0.518 0.000 2.393 280 S HA -0.328 4.142 4.470 0.000 0.000 0.235 280 S C 1.739 176.191 174.600 -0.247 0.000 1.061 280 S CA 2.340 60.364 58.200 -0.293 0.000 1.129 280 S CB -1.159 62.103 63.200 0.105 0.000 1.011 280 S HN 1.120 nan 8.310 nan 0.000 0.436 281 I N 3.235 123.672 120.570 -0.222 0.000 2.381 281 I HA -0.208 3.962 4.170 0.000 0.000 0.255 281 I C 1.403 177.331 176.117 -0.315 0.000 1.140 281 I CA 1.709 62.882 61.300 -0.211 0.000 1.404 281 I CB -0.507 37.392 38.000 -0.169 0.000 1.075 281 I HN 0.302 nan 8.210 nan 0.000 0.433 282 D N -0.484 119.592 120.400 -0.540 0.000 2.348 282 D HA -0.105 4.535 4.640 0.000 0.000 0.216 282 D C 1.260 177.075 176.300 -0.808 0.000 0.970 282 D CA 0.954 54.527 54.000 -0.711 0.000 0.889 282 D CB -0.079 40.158 40.800 -0.939 0.000 0.912 282 D HN 0.377 nan 8.370 nan 0.000 0.524 283 F N 0.695 120.480 119.950 -0.275 0.000 2.639 283 F HA 0.226 4.753 4.527 0.000 0.000 0.300 283 F C 1.044 176.779 175.800 -0.110 0.000 1.109 283 F CA -0.570 57.319 58.000 -0.185 0.000 1.335 283 F CB -0.123 38.755 39.000 -0.203 0.000 1.014 283 F HN -0.422 nan 8.300 nan 0.000 0.537 284 R N -0.679 119.781 120.500 -0.065 0.000 2.489 284 R HA 0.161 4.501 4.340 0.000 0.000 0.287 284 R C 0.591 176.813 176.300 -0.131 0.000 1.053 284 R CA 0.303 56.349 56.100 -0.089 0.000 1.036 284 R CB 0.257 30.470 30.300 -0.145 0.000 0.966 284 R HN 0.380 nan 8.270 nan 0.000 0.432 285 C N 2.267 121.459 119.300 -0.179 0.000 4.497 285 C HA -0.134 4.326 4.460 0.000 0.000 0.292 285 C C 0.570 175.539 174.990 -0.037 0.000 1.366 285 C CA 1.015 59.768 59.018 -0.442 0.000 1.987 285 C CB -2.741 24.616 27.740 -0.638 0.000 1.241 285 C HN 0.934 nan 8.230 nan 0.000 0.788 286 T N -2.464 112.210 114.554 0.200 0.000 2.806 286 T HA 0.418 4.768 4.350 0.000 0.000 0.290 286 T C 0.775 175.696 174.700 0.368 0.000 0.966 286 T CA -0.300 61.948 62.100 0.247 0.000 1.060 286 T CB 1.363 70.372 68.868 0.234 0.000 0.927 286 T HN 0.282 nan 8.240 nan 0.000 0.485 287 D N 1.294 121.872 120.400 0.297 0.000 2.224 287 D HA -0.024 4.616 4.640 0.000 0.000 0.205 287 D C 1.540 177.912 176.300 0.121 0.000 0.965 287 D CA 0.671 54.795 54.000 0.207 0.000 0.852 287 D CB -0.321 40.567 40.800 0.148 0.000 0.947 287 D HN 0.661 nan 8.370 nan 0.000 0.494 288 V N 0.152 120.143 119.914 0.128 0.000 3.376 288 V HA 0.153 4.273 4.120 0.000 0.000 0.303 288 V C 1.261 177.426 176.094 0.119 0.000 1.100 288 V CA 0.106 62.465 62.300 0.098 0.000 1.126 288 V CB 1.190 33.067 31.823 0.090 0.000 1.085 288 V HN 0.090 nan 8.190 nan 0.000 0.480 289 S N -0.678 115.080 115.700 0.096 0.000 2.539 289 S HA 0.394 4.864 4.470 0.000 0.000 0.221 289 S C 0.505 175.170 174.600 0.107 0.000 0.987 289 S CA 0.306 58.578 58.200 0.120 0.000 0.929 289 S CB -0.039 63.212 63.200 0.085 0.000 0.832 289 S HN 1.218 nan 8.310 nan 0.000 0.492 290 S N 0.414 116.167 115.700 0.089 0.000 2.584 290 S HA 0.539 5.009 4.470 0.000 0.000 0.280 290 S C -1.505 173.101 174.600 0.010 0.000 1.162 290 S CA -0.381 57.853 58.200 0.057 0.000 0.951 290 S CB 1.620 64.859 63.200 0.064 0.000 1.108 290 S HN 0.287 nan 8.310 nan 0.000 0.464 291 T N 5.024 119.555 114.554 -0.039 0.000 2.847 291 T HA 0.436 4.786 4.350 0.000 0.000 0.291 291 T C -0.343 174.260 174.700 -0.161 0.000 0.998 291 T CA -0.529 61.518 62.100 -0.088 0.000 0.967 291 T CB 0.503 69.295 68.868 -0.126 0.000 0.954 291 T HN 0.498 nan 8.240 nan 0.000 0.441 292 I N 3.153 123.591 120.570 -0.219 0.000 2.471 292 I HA 0.132 4.302 4.170 0.000 0.000 0.286 292 I C 0.759 176.813 176.117 -0.106 0.000 1.079 292 I CA -0.244 60.870 61.300 -0.310 0.000 1.398 292 I CB 0.497 38.224 38.000 -0.455 0.000 1.403 292 I HN 0.662 nan 8.210 nan 0.000 0.530 293 D N 5.366 125.720 120.400 -0.078 0.000 2.422 293 D HA 0.060 4.700 4.640 0.000 0.000 0.227 293 D C 1.302 177.619 176.300 0.028 0.000 1.190 293 D CA -0.002 54.048 54.000 0.083 0.000 0.905 293 D CB 1.052 41.960 40.800 0.179 0.000 1.034 293 D HN 0.639 nan 8.370 nan 0.000 0.507 294 S N 2.422 118.153 115.700 0.052 0.000 2.365 294 S HA -0.287 4.183 4.470 0.000 0.000 0.221 294 S C 2.044 176.673 174.600 0.047 0.000 1.037 294 S CA 1.686 59.917 58.200 0.052 0.000 1.060 294 S CB -0.741 62.499 63.200 0.066 0.000 0.974 294 S HN 0.494 nan 8.310 nan 0.000 0.427 295 S N 2.034 117.770 115.700 0.060 0.000 2.488 295 S HA 0.027 4.497 4.470 0.000 0.000 0.246 295 S C 1.548 176.173 174.600 0.041 0.000 0.992 295 S CA 1.126 59.358 58.200 0.053 0.000 0.963 295 S CB -0.905 62.332 63.200 0.062 0.000 0.754 295 S HN 0.593 nan 8.310 nan 0.000 0.519 296 L N 0.987 122.230 121.223 0.033 0.000 2.607 296 L HA 0.197 4.537 4.340 0.000 0.000 0.228 296 L C 0.250 177.111 176.870 -0.016 0.000 1.123 296 L CA -0.081 54.764 54.840 0.008 0.000 0.890 296 L CB -0.428 41.629 42.059 -0.004 0.000 1.103 296 L HN 0.206 nan 8.230 nan 0.000 0.468 297 T N 2.348 116.898 114.554 -0.007 0.000 2.814 297 T HA 0.437 4.787 4.350 0.000 0.000 0.297 297 T C 0.067 174.760 174.700 -0.011 0.000 0.956 297 T CA 0.314 62.407 62.100 -0.012 0.000 1.123 297 T CB 0.878 69.754 68.868 0.012 0.000 0.902 297 T HN 0.050 nan 8.240 nan 0.000 0.528 298 M N 2.749 122.338 119.600 -0.018 0.000 2.457 298 M HA 0.531 5.011 4.480 0.000 0.000 0.300 298 M C -1.186 175.099 176.300 -0.025 0.000 1.141 298 M CA -1.091 54.201 55.300 -0.014 0.000 0.901 298 M CB 2.609 35.204 32.600 -0.008 0.000 1.687 298 M HN 0.184 nan 8.290 nan 0.000 0.449 299 V N 2.936 122.838 119.914 -0.019 0.000 2.407 299 V HA 0.414 4.534 4.120 0.000 0.000 0.291 299 V C -0.783 175.306 176.094 -0.009 0.000 1.018 299 V CA -0.458 61.825 62.300 -0.029 0.000 0.842 299 V CB 1.618 33.419 31.823 -0.036 0.000 0.996 299 V HN 0.871 nan 8.190 nan 0.000 0.426 300 M N 4.724 124.317 119.600 -0.012 0.000 2.152 300 M HA 0.646 5.126 4.480 0.000 0.000 0.354 300 M C 0.691 176.989 176.300 -0.004 0.000 1.173 300 M CA 0.662 55.959 55.300 -0.005 0.000 1.110 300 M CB 0.258 32.855 32.600 -0.005 0.000 1.366 300 M HN 0.961 nan 8.290 nan 0.000 0.415 301 G N 2.808 111.607 108.800 -0.000 0.000 2.140 301 G HA2 -0.223 3.737 3.960 0.000 0.000 0.211 301 G HA3 -0.223 3.737 3.960 0.000 0.000 0.211 301 G C 0.252 175.152 174.900 0.000 0.000 1.013 301 G CA 0.041 45.141 45.100 -0.000 0.000 0.705 301 G HN 0.771 nan 8.290 nan 0.000 0.508 302 D N -0.910 119.491 120.400 0.002 0.000 2.382 302 D HA -0.198 4.442 4.640 0.000 0.000 0.163 302 D C 1.216 177.506 176.300 -0.017 0.000 1.469 302 D CA 2.654 56.657 54.000 0.004 0.000 1.338 302 D CB -0.842 39.966 40.800 0.014 0.000 1.241 302 D HN 0.801 nan 8.370 nan 0.000 0.441 303 D N -0.437 119.954 120.400 -0.016 0.000 2.469 303 D HA 0.082 4.722 4.640 0.000 0.000 0.213 303 D C 0.319 176.605 176.300 -0.024 0.000 1.135 303 D CA -0.183 53.806 54.000 -0.019 0.000 0.834 303 D CB -0.061 40.739 40.800 0.000 0.000 1.009 303 D HN 0.322 nan 8.370 nan 0.000 0.507 304 M N 1.990 121.574 119.600 -0.028 0.000 2.043 304 M HA 0.342 4.822 4.480 0.000 0.000 0.322 304 M C -1.773 174.505 176.300 -0.036 0.000 0.962 304 M CA -0.586 54.701 55.300 -0.021 0.000 0.927 304 M CB 1.755 34.349 32.600 -0.010 0.000 1.466 304 M HN -0.309 nan 8.290 nan 0.000 0.412 305 V N 4.841 124.731 119.914 -0.040 0.000 2.472 305 V HA 0.477 4.597 4.120 0.000 0.000 0.290 305 V C -0.276 175.815 176.094 -0.005 0.000 1.037 305 V CA -0.698 61.573 62.300 -0.049 0.000 0.908 305 V CB 1.663 33.434 31.823 -0.086 0.000 0.985 305 V HN 0.718 nan 8.190 nan 0.000 0.454 306 K N 3.653 124.046 120.400 -0.011 0.000 2.358 306 K HA 0.711 5.031 4.320 0.000 0.000 0.260 306 K C -1.685 174.901 176.600 -0.023 0.000 0.956 306 K CA -0.400 55.883 56.287 -0.007 0.000 0.834 306 K CB 1.845 34.334 32.500 -0.018 0.000 1.102 306 K HN 0.534 nan 8.250 nan 0.000 0.431 307 V N 5.432 125.324 119.914 -0.036 0.000 2.604 307 V HA 0.486 4.606 4.120 0.000 0.000 0.305 307 V C -0.428 175.511 176.094 -0.259 0.000 1.043 307 V CA -1.017 61.190 62.300 -0.156 0.000 0.888 307 V CB 1.792 33.473 31.823 -0.237 0.000 0.995 307 V HN 0.645 nan 8.190 nan 0.000 0.429 308 I N 3.664 124.042 120.570 -0.321 0.000 2.389 308 I HA 0.771 4.941 4.170 0.000 0.000 0.288 308 I C 0.185 176.000 176.117 -0.502 0.000 0.999 308 I CA -0.399 60.677 61.300 -0.373 0.000 1.129 308 I CB 1.467 39.271 38.000 -0.326 0.000 1.288 308 I HN 0.758 nan 8.210 nan 0.000 0.444 309 A N 6.467 128.982 122.820 -0.508 0.000 2.371 309 A HA 0.754 5.074 4.320 0.000 0.000 0.311 309 A C -1.612 175.785 177.584 -0.312 0.000 1.068 309 A CA -0.513 51.261 52.037 -0.439 0.000 0.744 309 A CB 0.853 19.602 19.000 -0.420 0.000 1.239 309 A HN 0.629 nan 8.150 nan 0.000 0.435 310 W N 0.873 122.020 121.300 -0.254 0.000 2.375 310 W HA 0.635 5.295 4.660 0.000 0.000 0.336 310 W C -0.417 176.114 176.519 0.020 0.000 1.160 310 W CA 0.301 57.501 57.345 -0.241 0.000 1.266 310 W CB 0.983 29.915 29.460 -0.879 0.000 1.195 310 W HN 0.692 nan 8.180 nan 0.000 0.599 311 Y N -0.886 119.474 120.300 0.099 0.000 2.474 311 Y HA 0.246 4.796 4.550 0.000 0.000 0.326 311 Y C -1.084 174.878 175.900 0.104 0.000 1.160 311 Y CA -2.183 55.966 58.100 0.083 0.000 1.056 311 Y CB 0.589 39.084 38.460 0.058 0.000 1.330 311 Y HN 0.356 nan 8.280 nan 0.000 0.447 312 D N 4.114 124.635 120.400 0.202 0.000 2.470 312 D HA 0.015 4.655 4.640 0.000 0.000 0.226 312 D C 0.715 177.113 176.300 0.164 0.000 1.196 312 D CA 0.162 54.243 54.000 0.135 0.000 0.979 312 D CB 0.295 41.236 40.800 0.236 0.000 1.059 312 D HN 0.810 nan 8.370 nan 0.000 0.515 313 N N 2.534 121.231 118.700 -0.006 0.000 2.503 313 N HA -0.201 4.539 4.740 0.000 0.000 0.189 313 N C 0.735 176.351 175.510 0.178 0.000 1.048 313 N CA 0.973 54.085 53.050 0.104 0.000 0.905 313 N CB 0.234 38.661 38.487 -0.100 0.000 0.951 313 N HN 0.570 nan 8.380 nan 0.000 0.446 314 E N -0.425 119.885 120.200 0.183 0.000 2.175 314 E HA 0.024 4.374 4.350 0.000 0.000 0.193 314 E C 1.562 178.339 176.600 0.293 0.000 0.962 314 E CA -0.392 56.140 56.400 0.220 0.000 0.981 314 E CB -0.298 29.506 29.700 0.173 0.000 1.093 314 E HN 0.250 nan 8.360 nan 0.000 0.483 315 W N 1.956 123.304 121.300 0.081 0.000 2.354 315 W HA -0.133 4.527 4.660 0.000 0.000 0.315 315 W C 1.960 178.535 176.519 0.093 0.000 1.206 315 W CA 2.044 59.426 57.345 0.062 0.000 1.290 315 W CB -0.360 29.115 29.460 0.025 0.000 1.152 315 W HN 0.172 nan 8.180 nan 0.000 0.489 316 G N -0.478 108.497 108.800 0.292 0.000 2.446 316 G HA2 -0.402 3.558 3.960 0.000 0.000 0.217 316 G HA3 -0.402 3.558 3.960 0.000 0.000 0.217 316 G C 1.277 176.251 174.900 0.123 0.000 1.168 316 G CA 1.279 46.491 45.100 0.187 0.000 0.771 316 G HN 0.404 nan 8.290 nan 0.000 0.551 317 Y N 2.037 122.385 120.300 0.080 0.000 2.114 317 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 317 Y C 3.162 179.064 175.900 0.003 0.000 1.143 317 Y CA 1.759 59.895 58.100 0.060 0.000 1.135 317 Y CB -0.432 38.088 38.460 0.100 0.000 0.980 317 Y HN 0.227 nan 8.280 nan 0.000 0.499 318 S N 0.208 115.895 115.700 -0.022 0.000 2.370 318 S HA -0.251 4.219 4.470 0.000 0.000 0.226 318 S C 1.843 176.289 174.600 -0.257 0.000 1.033 318 S CA 1.429 59.553 58.200 -0.126 0.000 1.011 318 S CB -0.338 62.804 63.200 -0.096 0.000 0.852 318 S HN 0.531 nan 8.310 nan 0.000 0.457 319 Q N 0.494 120.076 119.800 -0.364 0.000 2.181 319 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 319 Q C 2.210 178.075 176.000 -0.224 0.000 0.980 319 Q CA 0.974 56.567 55.803 -0.350 0.000 0.862 319 Q CB -0.207 28.329 28.738 -0.336 0.000 0.905 319 Q HN 0.371 nan 8.270 nan 0.000 0.429 320 R N -0.214 120.150 120.500 -0.227 0.000 2.075 320 R HA -0.004 4.336 4.340 0.000 0.000 0.226 320 R C 2.379 178.535 176.300 -0.241 0.000 1.114 320 R CA 0.526 56.498 56.100 -0.215 0.000 0.972 320 R CB -0.984 29.179 30.300 -0.228 0.000 0.869 320 R HN 0.117 nan 8.270 nan 0.000 0.437 321 V N 0.937 120.654 119.914 -0.329 0.000 2.332 321 V HA -0.208 3.912 4.120 0.000 0.000 0.248 321 V C 2.544 178.640 176.094 0.003 0.000 1.055 321 V CA 1.548 63.719 62.300 -0.215 0.000 1.038 321 V CB -0.437 31.269 31.823 -0.195 0.000 0.651 321 V HN 0.018 nan 8.190 nan 0.000 0.450 322 V N -0.009 119.935 119.914 0.050 0.000 2.343 322 V HA -0.254 3.866 4.120 0.000 0.000 0.247 322 V C 2.300 178.367 176.094 -0.044 0.000 1.051 322 V CA 2.181 64.504 62.300 0.039 0.000 1.036 322 V CB -0.682 31.022 31.823 -0.198 0.000 0.654 322 V HN 0.570 nan 8.190 nan 0.000 0.451 323 D N -0.139 120.205 120.400 -0.093 0.000 2.104 323 D HA -0.172 4.468 4.640 0.000 0.000 0.194 323 D C 1.986 178.222 176.300 -0.107 0.000 0.994 323 D CA 1.290 55.233 54.000 -0.094 0.000 0.830 323 D CB -0.275 40.469 40.800 -0.093 0.000 0.959 323 D HN 0.332 nan 8.370 nan 0.000 0.452 324 L N 0.851 121.996 121.223 -0.130 0.000 2.083 324 L HA -0.055 4.285 4.340 0.000 0.000 0.209 324 L C 2.148 178.892 176.870 -0.211 0.000 1.083 324 L CA 1.524 56.248 54.840 -0.193 0.000 0.752 324 L CB -0.651 41.292 42.059 -0.194 0.000 0.899 324 L HN -0.045 nan 8.230 nan 0.000 0.433 325 A N -0.855 121.895 122.820 -0.118 0.000 1.902 325 A HA -0.233 4.087 4.320 0.000 0.000 0.217 325 A C 1.974 179.511 177.584 -0.078 0.000 1.181 325 A CA 1.891 53.880 52.037 -0.080 0.000 0.623 325 A CB -0.841 18.190 19.000 0.051 0.000 0.818 325 A HN 0.486 nan 8.150 nan 0.000 0.443 326 D N -0.010 120.349 120.400 -0.068 0.000 2.123 326 D HA -0.132 4.508 4.640 0.000 0.000 0.196 326 D C 1.735 177.995 176.300 -0.066 0.000 0.992 326 D CA 1.195 55.161 54.000 -0.058 0.000 0.833 326 D CB -0.297 40.467 40.800 -0.059 0.000 0.954 326 D HN 0.529 nan 8.370 nan 0.000 0.455 327 I N -0.050 120.451 120.570 -0.115 0.000 2.315 327 I HA -0.197 3.973 4.170 0.000 0.000 0.248 327 I C 2.204 178.255 176.117 -0.110 0.000 1.117 327 I CA 0.443 61.672 61.300 -0.118 0.000 1.404 327 I CB -0.026 37.851 38.000 -0.205 0.000 1.071 327 I HN -0.078 nan 8.210 nan 0.000 0.419 328 V N 1.007 120.790 119.914 -0.218 0.000 2.407 328 V HA -0.273 3.847 4.120 0.000 0.000 0.248 328 V C 2.662 178.799 176.094 0.072 0.000 1.055 328 V CA 1.996 64.232 62.300 -0.106 0.000 1.049 328 V CB -0.829 30.899 31.823 -0.158 0.000 0.662 328 V HN 0.491 nan 8.190 nan 0.000 0.455 329 A N -0.017 122.815 122.820 0.020 0.000 1.929 329 A HA -0.185 4.135 4.320 0.000 0.000 0.216 329 A C 2.020 179.636 177.584 0.054 0.000 1.176 329 A CA 1.958 54.020 52.037 0.041 0.000 0.628 329 A CB -0.635 18.372 19.000 0.011 0.000 0.816 329 A HN 0.579 nan 8.150 nan 0.000 0.444 330 N N 0.086 118.811 118.700 0.043 0.000 2.142 330 N HA -0.052 4.688 4.740 0.000 0.000 0.186 330 N C 0.568 176.125 175.510 0.080 0.000 1.023 330 N CA 0.943 54.019 53.050 0.042 0.000 0.852 330 N CB -0.014 38.488 38.487 0.025 0.000 0.998 330 N HN 0.126 nan 8.380 nan 0.000 0.424 331 K N 0.315 120.811 120.400 0.159 0.000 3.100 331 K HA 0.031 4.351 4.320 0.000 0.000 0.256 331 K C -0.678 176.089 176.600 0.278 0.000 1.146 331 K CA -0.137 56.281 56.287 0.220 0.000 1.233 331 K CB -0.675 32.029 32.500 0.339 0.000 1.226 331 K HN 0.224 nan 8.250 nan 0.000 0.442 332 W N 0.341 121.578 121.300 -0.104 0.000 3.125 332 W HA -0.210 4.450 4.660 0.000 0.000 0.320 332 W C -0.826 175.553 176.519 -0.235 0.000 0.103 332 W CA -0.978 56.198 57.345 -0.282 0.000 0.459 332 W CB -0.443 28.620 29.460 -0.661 0.000 2.764 332 W HN 0.395 nan 8.180 nan 0.000 0.418 333 Q N 3.525 123.529 119.800 0.340 0.000 2.283 333 Q HA 0.487 4.827 4.340 0.000 0.000 0.269 333 Q C 1.101 177.190 176.000 0.149 0.000 1.187 333 Q CA 0.953 56.861 55.803 0.175 0.000 0.922 333 Q CB 0.212 29.064 28.738 0.189 0.000 1.323 333 Q HN 0.809 nan 8.270 nan 0.000 0.432 334 A N 0.000 122.922 122.820 0.171 0.000 2.254 334 A HA 0.000 4.320 4.320 0.000 0.000 0.244 334 A CA 0.000 52.148 52.037 0.186 0.000 0.836 334 A CB 0.000 19.038 19.000 0.064 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486