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 1seb_1_H DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTXXXXY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKKXXX DATA SEQUENCE XXXXXXXXXK TcMYGGVTEH XXXXXDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYXXXXXX XETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.660 174.600 0.099 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.243 63.200 0.072 0.000 0.593 3 Q N 4.997 124.874 119.800 0.129 0.000 2.271 3 Q HA 0.339 4.679 4.340 -0.000 0.000 0.273 3 Q C -2.393 173.727 176.000 0.200 0.000 1.051 3 Q CA -1.738 54.147 55.803 0.137 0.000 0.901 3 Q CB 0.537 29.342 28.738 0.113 0.000 1.174 3 Q HN 0.313 nan 8.270 nan 0.000 0.385 4 P HA 0.007 nan 4.420 nan 0.000 0.268 4 P C -0.924 176.518 177.300 0.237 0.000 1.205 4 P CA -0.077 63.121 63.100 0.164 0.000 0.771 4 P CB 0.644 32.415 31.700 0.118 0.000 0.858 5 D N 3.339 123.797 120.400 0.097 0.000 2.382 5 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 5 D C -1.719 174.471 176.300 -0.183 0.000 1.146 5 D CA -1.025 52.907 54.000 -0.113 0.000 0.897 5 D CB -0.671 40.067 40.800 -0.105 0.000 1.197 5 D HN 0.336 nan 8.370 nan 0.000 0.432 6 P HA 0.041 nan 4.420 nan 0.000 0.260 6 P C -0.504 176.686 177.300 -0.184 0.000 1.172 6 P CA 0.105 62.951 63.100 -0.423 0.000 0.760 6 P CB -0.247 30.903 31.700 -0.917 0.000 0.773 7 K N 6.773 127.137 120.400 -0.061 0.000 2.383 7 K HA 0.160 4.480 4.320 -0.000 0.000 0.286 7 K C -1.009 175.565 176.600 -0.045 0.000 1.051 7 K CA -1.298 54.973 56.287 -0.027 0.000 0.974 7 K CB -1.384 31.123 32.500 0.012 0.000 0.968 7 K HN 0.459 nan 8.250 nan 0.000 0.475 8 P HA -0.311 nan 4.420 nan 0.000 0.224 8 P C -0.094 177.195 177.300 -0.017 0.000 1.154 8 P CA 2.078 65.157 63.100 -0.035 0.000 0.868 8 P CB 0.131 31.820 31.700 -0.019 0.000 0.782 9 D N -0.882 119.517 120.400 -0.003 0.000 2.323 9 D HA -0.048 4.591 4.640 -0.000 0.000 0.209 9 D C 1.949 178.266 176.300 0.028 0.000 0.973 9 D CA 0.417 54.426 54.000 0.015 0.000 0.874 9 D CB -0.354 40.458 40.800 0.019 0.000 0.930 9 D HN 0.345 nan 8.370 nan 0.000 0.521 10 E N 0.988 121.202 120.200 0.024 0.000 2.005 10 E HA -0.121 4.228 4.350 -0.000 0.000 0.198 10 E C 1.485 178.134 176.600 0.081 0.000 1.010 10 E CA 0.704 57.142 56.400 0.064 0.000 0.825 10 E CB -0.541 29.208 29.700 0.081 0.000 0.769 10 E HN 0.329 nan 8.360 nan 0.000 0.456 11 L N 1.652 122.895 121.223 0.034 0.000 2.685 11 L HA 0.035 4.375 4.340 -0.000 0.000 0.305 11 L C 0.748 177.681 176.870 0.105 0.000 1.258 11 L CA 1.295 56.180 54.840 0.075 0.000 0.876 11 L CB -1.964 40.124 42.059 0.049 0.000 1.124 11 L HN 0.530 nan 8.230 nan 0.000 0.507 12 H N 1.514 120.669 119.070 0.141 0.000 2.548 12 H HA 0.836 5.392 4.556 -0.000 0.000 0.331 12 H C 0.477 175.867 175.328 0.103 0.000 1.093 12 H CA 0.010 56.135 56.048 0.128 0.000 1.367 12 H CB 0.244 30.098 29.762 0.154 0.000 1.455 12 H HN 1.740 nan 8.280 nan 0.000 0.519 13 K N 1.708 122.164 120.400 0.093 0.000 2.263 13 K HA 0.458 4.778 4.320 -0.000 0.000 0.272 13 K C 1.370 178.029 176.600 0.098 0.000 1.033 13 K CA -0.072 56.262 56.287 0.078 0.000 0.884 13 K CB 0.163 32.703 32.500 0.068 0.000 1.107 13 K HN 1.090 nan 8.250 nan 0.000 0.460 14 S N 0.563 116.312 115.700 0.083 0.000 2.400 14 S HA -0.181 4.289 4.470 -0.000 0.000 0.232 14 S C 2.417 177.109 174.600 0.153 0.000 1.025 14 S CA 1.802 60.072 58.200 0.116 0.000 0.993 14 S CB -0.460 62.784 63.200 0.073 0.000 0.808 14 S HN 1.134 nan 8.310 nan 0.000 0.478 15 S N 1.711 117.470 115.700 0.098 0.000 2.442 15 S HA 0.114 4.584 4.470 -0.000 0.000 0.236 15 S C 1.927 176.584 174.600 0.095 0.000 1.007 15 S CA 1.586 59.835 58.200 0.081 0.000 0.965 15 S CB -0.918 62.311 63.200 0.049 0.000 0.773 15 S HN 0.831 nan 8.310 nan 0.000 0.504 16 K N 0.105 120.579 120.400 0.124 0.000 2.444 16 K HA 0.509 4.829 4.320 -0.000 0.000 0.193 16 K C 0.143 176.863 176.600 0.199 0.000 1.024 16 K CA -0.101 56.263 56.287 0.129 0.000 1.077 16 K CB -0.675 31.894 32.500 0.116 0.000 0.833 16 K HN 0.522 nan 8.250 nan 0.000 0.517 17 F N 0.152 120.128 119.950 0.043 0.000 2.470 17 F HA 0.465 4.992 4.527 -0.000 0.000 0.329 17 F C 1.464 177.286 175.800 0.037 0.000 1.072 17 F CA -0.171 57.858 58.000 0.049 0.000 0.989 17 F CB 2.603 41.632 39.000 0.048 0.000 1.193 17 F HN -0.006 nan 8.300 nan 0.000 0.481 18 T N -0.122 113.900 114.554 -0.887 0.000 3.019 18 T HA 0.339 4.689 4.350 -0.000 0.000 0.247 18 T C 0.724 175.021 174.700 -0.670 0.000 0.992 18 T CA 0.455 62.192 62.100 -0.605 0.000 1.036 18 T CB -0.427 68.254 68.868 -0.311 0.000 1.063 18 T HN 0.750 nan 8.240 nan 0.000 0.476 19 G N 2.691 110.889 108.800 -1.003 0.000 2.468 19 G HA2 0.583 4.543 3.960 -0.000 0.000 0.320 19 G HA3 0.583 4.543 3.960 -0.000 0.000 0.320 19 G C -0.226 174.581 174.900 -0.155 0.000 1.137 19 G CA -0.842 43.995 45.100 -0.438 0.000 0.984 19 G HN 0.667 nan 8.290 nan 0.000 0.462 20 L N 1.878 123.099 121.223 -0.003 0.000 3.386 20 L HA -0.212 4.128 4.340 -0.000 0.000 0.594 20 L C 1.697 178.688 176.870 0.202 0.000 1.013 20 L CA -0.209 54.688 54.840 0.094 0.000 1.191 20 L CB -0.476 41.618 42.059 0.059 0.000 1.210 20 L HN 0.735 nan 8.230 nan 0.000 0.684 21 M N 1.142 120.870 119.600 0.213 0.000 2.700 21 M HA -0.083 4.397 4.480 -0.000 0.000 0.249 21 M C 1.612 177.898 176.300 -0.023 0.000 1.082 21 M CA 1.613 56.980 55.300 0.112 0.000 1.077 21 M CB -0.177 32.526 32.600 0.171 0.000 1.477 21 M HN 0.518 nan 8.290 nan 0.000 0.529 22 E N 0.296 120.516 120.200 0.033 0.000 2.110 22 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 22 E C 1.400 177.986 176.600 -0.023 0.000 0.988 22 E CA 1.185 57.596 56.400 0.017 0.000 0.804 22 E CB -0.121 29.603 29.700 0.039 0.000 0.745 22 E HN 0.522 nan 8.360 nan 0.000 0.458 23 N N -0.458 118.236 118.700 -0.011 0.000 2.550 23 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 23 N C 1.352 176.806 175.510 -0.093 0.000 1.110 23 N CA 0.612 53.680 53.050 0.030 0.000 0.912 23 N CB 0.063 38.650 38.487 0.166 0.000 0.968 23 N HN 0.284 nan 8.380 nan 0.000 0.448 24 M N 0.936 120.278 119.600 -0.430 0.000 2.412 24 M HA 0.061 4.541 4.480 -0.000 0.000 0.263 24 M C 2.167 178.129 176.300 -0.563 0.000 1.122 24 M CA 1.271 56.084 55.300 -0.812 0.000 1.179 24 M CB -0.346 31.486 32.600 -1.280 0.000 1.335 24 M HN -0.070 nan 8.290 nan 0.000 0.465 25 K N 0.392 120.521 120.400 -0.452 0.000 2.063 25 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 25 K C 1.928 178.545 176.600 0.027 0.000 1.048 25 K CA 2.242 58.453 56.287 -0.128 0.000 0.928 25 K CB -2.491 30.047 32.500 0.064 0.000 0.713 25 K HN 0.703 nan 8.250 nan 0.000 0.442 26 V N -0.485 119.432 119.914 0.005 0.000 2.546 26 V HA -0.199 3.921 4.120 -0.000 0.000 0.254 26 V C 2.312 178.448 176.094 0.070 0.000 1.076 26 V CA 2.057 64.395 62.300 0.063 0.000 1.087 26 V CB -0.845 31.018 31.823 0.066 0.000 0.674 26 V HN 0.481 nan 8.190 nan 0.000 0.470 27 L N -1.798 119.406 121.223 -0.030 0.000 2.156 27 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 27 L C 2.481 179.287 176.870 -0.107 0.000 1.095 27 L CA 1.699 56.441 54.840 -0.164 0.000 0.770 27 L CB -0.571 41.251 42.059 -0.396 0.000 0.914 27 L HN 0.358 nan 8.230 nan 0.000 0.439 28 Y N -0.718 119.782 120.300 0.332 0.000 2.581 28 Y HA 0.114 4.663 4.550 -0.000 0.000 0.271 28 Y C 1.589 177.704 175.900 0.359 0.000 1.100 28 Y CA -0.218 58.153 58.100 0.451 0.000 1.281 28 Y CB -0.538 38.075 38.460 0.254 0.000 1.237 28 Y HN 0.061 nan 8.280 nan 0.000 0.514 29 D N 1.655 122.269 120.400 0.356 0.000 2.422 29 D HA 0.349 4.989 4.640 -0.000 0.000 0.263 29 D C 0.855 177.322 176.300 0.278 0.000 1.334 29 D CA 0.816 54.944 54.000 0.214 0.000 1.105 29 D CB -1.809 39.076 40.800 0.142 0.000 1.107 29 D HN 0.562 nan 8.370 nan 0.000 0.522 30 D N -0.554 120.104 120.400 0.430 0.000 2.955 30 D HA -0.019 4.620 4.640 -0.000 0.000 0.226 30 D C 0.366 176.921 176.300 0.426 0.000 1.178 30 D CA 1.605 55.950 54.000 0.574 0.000 0.808 30 D CB -2.468 38.525 40.800 0.322 0.000 1.099 30 D HN 1.643 nan 8.370 nan 0.000 0.421 31 N N -1.594 117.388 118.700 0.470 0.000 2.491 31 N HA 0.820 5.560 4.740 -0.000 0.000 0.274 31 N C -0.441 175.066 175.510 -0.005 0.000 1.023 31 N CA 1.267 54.449 53.050 0.221 0.000 0.902 31 N CB 1.219 39.805 38.487 0.165 0.000 1.267 31 N HN 1.883 nan 8.380 nan 0.000 0.503 32 H N -1.102 117.828 119.070 -0.232 0.000 3.014 32 H HA 0.856 5.412 4.556 -0.000 0.000 0.337 32 H C -1.319 173.729 175.328 -0.467 0.000 1.320 32 H CA -0.582 55.081 56.048 -0.642 0.000 1.128 32 H CB 0.910 29.857 29.762 -1.358 0.000 1.862 32 H HN 0.757 nan 8.280 nan 0.000 0.536 33 V N 1.728 121.314 119.914 -0.547 0.000 2.667 33 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 33 V C 0.016 175.889 176.094 -0.369 0.000 1.048 33 V CA 0.029 62.139 62.300 -0.317 0.000 0.928 33 V CB 1.294 32.909 31.823 -0.347 0.000 1.004 33 V HN 1.561 nan 8.190 nan 0.000 0.444 34 S N 1.941 117.572 115.700 -0.116 0.000 2.578 34 S HA 0.858 5.328 4.470 -0.000 0.000 0.285 34 S C -0.907 173.665 174.600 -0.047 0.000 1.126 34 S CA -0.311 57.794 58.200 -0.158 0.000 0.878 34 S CB 1.452 64.477 63.200 -0.291 0.000 1.091 34 S HN 1.573 nan 8.310 nan 0.000 0.450 35 A N 1.985 124.783 122.820 -0.036 0.000 2.515 35 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 35 A C -1.122 176.468 177.584 0.010 0.000 1.059 35 A CA -0.820 51.200 52.037 -0.028 0.000 0.698 35 A CB 1.370 20.344 19.000 -0.042 0.000 1.289 35 A HN 1.332 nan 8.150 nan 0.000 0.404 36 I N 1.663 122.256 120.570 0.038 0.000 2.336 36 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 36 I C 0.115 176.317 176.117 0.142 0.000 0.991 36 I CA -0.197 61.157 61.300 0.090 0.000 1.227 36 I CB 0.826 38.870 38.000 0.074 0.000 1.366 36 I HN 0.826 nan 8.210 nan 0.000 0.466 37 N N 5.202 124.061 118.700 0.266 0.000 2.650 37 N HA -0.159 4.581 4.740 -0.000 0.000 0.272 37 N C -1.195 174.511 175.510 0.328 0.000 1.058 37 N CA 1.117 54.350 53.050 0.305 0.000 0.765 37 N CB -0.584 37.954 38.487 0.085 0.000 0.902 37 N HN 0.490 nan 8.380 nan 0.000 0.551 38 V N -1.734 118.374 119.914 0.323 0.000 3.074 38 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 38 V C 0.361 176.584 176.094 0.216 0.000 1.117 38 V CA -1.032 61.436 62.300 0.281 0.000 1.014 38 V CB 2.353 34.287 31.823 0.186 0.000 1.057 38 V HN 0.283 nan 8.190 nan 0.000 0.438 39 K N 0.571 120.984 120.400 0.021 0.000 2.346 39 K HA 0.665 4.985 4.320 -0.000 0.000 0.238 39 K C 0.119 176.730 176.600 0.018 0.000 1.039 39 K CA -0.236 55.984 56.287 -0.111 0.000 0.861 39 K CB 2.234 34.260 32.500 -0.790 0.000 1.278 39 K HN 1.153 nan 8.250 nan 0.000 0.460 40 S N 1.133 116.729 115.700 -0.172 0.000 2.579 40 S HA 0.112 4.582 4.470 -0.000 0.000 0.275 40 S C 1.084 175.530 174.600 -0.257 0.000 1.345 40 S CA -0.493 57.436 58.200 -0.452 0.000 1.031 40 S CB 0.377 63.364 63.200 -0.354 0.000 0.892 40 S HN 0.491 nan 8.310 nan 0.000 0.529 41 I N 1.457 121.874 120.570 -0.255 0.000 3.039 41 I HA 0.281 4.451 4.170 -0.000 0.000 0.270 41 I C 0.576 176.627 176.117 -0.109 0.000 1.150 41 I CA 0.777 61.996 61.300 -0.134 0.000 1.448 41 I CB -1.613 36.330 38.000 -0.095 0.000 1.197 41 I HN 0.997 nan 8.210 nan 0.000 0.450 42 D N -0.835 119.483 120.400 -0.136 0.000 2.827 42 D HA 0.336 4.975 4.640 -0.000 0.000 0.336 42 D C -0.993 175.240 176.300 -0.110 0.000 1.374 42 D CA -0.628 53.319 54.000 -0.089 0.000 0.794 42 D CB 0.738 41.515 40.800 -0.038 0.000 1.364 42 D HN -0.066 nan 8.370 nan 0.000 0.464 43 Q N -0.992 118.774 119.800 -0.057 0.000 2.458 43 Q HA 0.560 4.899 4.340 -0.000 0.000 0.282 43 Q C -0.813 175.214 176.000 0.045 0.000 1.106 43 Q CA -0.927 54.841 55.803 -0.058 0.000 0.814 43 Q CB 1.884 30.586 28.738 -0.061 0.000 1.425 43 Q HN 0.451 nan 8.270 nan 0.000 0.437 44 F N 0.238 120.089 119.950 -0.165 0.000 2.287 44 F HA 0.425 4.952 4.527 -0.000 0.000 0.276 44 F C -0.319 175.396 175.800 -0.143 0.000 1.047 44 F CA 0.643 58.580 58.000 -0.106 0.000 1.194 44 F CB 0.247 39.193 39.000 -0.091 0.000 1.118 44 F HN 0.400 nan 8.300 nan 0.000 0.556 45 L N -0.242 120.671 121.223 -0.516 0.000 2.304 45 L HA 0.168 4.508 4.340 -0.000 0.000 0.268 45 L C 1.119 177.671 176.870 -0.530 0.000 1.010 45 L CA -1.047 53.379 54.840 -0.691 0.000 0.813 45 L CB 1.371 42.766 42.059 -1.107 0.000 1.315 45 L HN 0.358 nan 8.230 nan 0.000 0.445 46 Y N -0.459 119.669 120.300 -0.288 0.000 2.483 46 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 46 Y C 1.253 177.168 175.900 0.025 0.000 1.143 46 Y CA 0.436 58.486 58.100 -0.084 0.000 1.289 46 Y CB -0.893 37.586 38.460 0.032 0.000 0.983 46 Y HN 0.398 nan 8.280 nan 0.000 0.556 47 F N 0.649 120.460 119.950 -0.232 0.000 2.684 47 F HA 0.466 4.993 4.527 -0.000 0.000 0.298 47 F C -0.680 175.189 175.800 0.114 0.000 1.120 47 F CA -1.502 56.486 58.000 -0.021 0.000 1.332 47 F CB -0.517 38.400 39.000 -0.138 0.000 0.986 47 F HN 0.117 nan 8.300 nan 0.000 0.524 48 D N -0.101 120.207 120.400 -0.153 0.000 2.636 48 D HA 0.690 5.330 4.640 -0.000 0.000 0.275 48 D C -1.340 174.942 176.300 -0.030 0.000 1.130 48 D CA -0.681 53.255 54.000 -0.107 0.000 1.031 48 D CB 1.820 42.423 40.800 -0.328 0.000 1.451 48 D HN 0.113 nan 8.370 nan 0.000 0.505 49 L N -0.150 121.007 121.223 -0.109 0.000 2.482 49 L HA 0.445 4.785 4.340 -0.000 0.000 0.263 49 L C -1.162 175.497 176.870 -0.350 0.000 0.957 49 L CA -1.145 53.590 54.840 -0.176 0.000 0.836 49 L CB 2.142 44.158 42.059 -0.073 0.000 1.324 49 L HN 0.427 nan 8.230 nan 0.000 0.406 50 I N 2.429 122.754 120.570 -0.409 0.000 2.330 50 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 50 I C -0.549 175.317 176.117 -0.418 0.000 1.001 50 I CA -0.450 60.609 61.300 -0.402 0.000 1.193 50 I CB 0.887 38.699 38.000 -0.314 0.000 1.345 50 I HN 0.390 nan 8.210 nan 0.000 0.461 51 Y N 3.093 123.311 120.300 -0.137 0.000 2.419 51 Y HA 0.166 4.716 4.550 -0.000 0.000 0.328 51 Y C 1.494 177.374 175.900 -0.034 0.000 1.162 51 Y CA -0.554 57.505 58.100 -0.068 0.000 1.174 51 Y CB 1.591 40.019 38.460 -0.054 0.000 1.228 51 Y HN 0.598 nan 8.280 nan 0.000 0.473 52 S N 1.642 117.456 115.700 0.190 0.000 2.871 52 S HA 0.156 4.626 4.470 -0.000 0.000 0.254 52 S C -0.071 174.589 174.600 0.099 0.000 1.088 52 S CA -0.397 57.871 58.200 0.114 0.000 1.166 52 S CB -1.231 62.026 63.200 0.095 0.000 0.826 52 S HN 0.341 nan 8.310 nan 0.000 0.471 53 I N 1.662 122.306 120.570 0.123 0.000 2.505 53 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 53 I C 1.170 177.299 176.117 0.021 0.000 1.104 53 I CA 0.025 61.371 61.300 0.077 0.000 1.387 53 I CB -1.048 37.085 38.000 0.221 0.000 1.404 53 I HN 0.471 nan 8.210 nan 0.000 0.528 54 K N 3.301 123.639 120.400 -0.104 0.000 2.593 54 K HA 0.350 4.670 4.320 -0.000 0.000 0.208 54 K C 1.005 177.423 176.600 -0.304 0.000 1.051 54 K CA 0.557 56.772 56.287 -0.121 0.000 1.111 54 K CB -1.053 31.416 32.500 -0.053 0.000 0.849 54 K HN 0.743 nan 8.250 nan 0.000 0.479 55 D N 0.021 119.975 120.400 -0.744 0.000 2.378 55 D HA 0.284 4.924 4.640 -0.000 0.000 0.222 55 D C 1.244 177.188 176.300 -0.593 0.000 0.980 55 D CA 1.821 55.292 54.000 -0.882 0.000 0.907 55 D CB -1.091 38.905 40.800 -1.339 0.000 0.899 55 D HN 1.369 nan 8.370 nan 0.000 0.527 62 D N -1.734 118.818 120.400 0.254 0.000 1.832 62 D HA 0.002 4.642 4.640 -0.000 0.000 0.054 62 D C -1.075 175.312 176.300 0.144 0.000 1.451 62 D CA -0.187 53.904 54.000 0.150 0.000 0.564 62 D CB -0.118 40.747 40.800 0.108 0.000 3.259 62 D HN 0.344 nan 8.370 nan 0.000 0.191 63 N N 0.065 118.863 118.700 0.163 0.000 2.284 63 N HA 0.620 5.360 4.740 -0.000 0.000 0.300 63 N C -1.239 174.337 175.510 0.110 0.000 1.047 63 N CA -0.394 52.744 53.050 0.146 0.000 0.821 63 N CB 3.354 41.971 38.487 0.216 0.000 1.337 63 N HN 0.098 nan 8.380 nan 0.000 0.482 64 V N 1.547 121.445 119.914 -0.027 0.000 2.448 64 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 64 V C 0.429 176.297 176.094 -0.376 0.000 1.025 64 V CA -0.855 61.345 62.300 -0.167 0.000 0.859 64 V CB 2.007 33.772 31.823 -0.096 0.000 0.988 64 V HN 0.543 nan 8.190 nan 0.000 0.431 65 R N 3.648 123.757 120.500 -0.652 0.000 2.242 65 R HA 0.476 4.816 4.340 -0.000 0.000 0.334 65 R C -1.126 174.903 176.300 -0.451 0.000 1.071 65 R CA -0.229 55.428 56.100 -0.737 0.000 0.922 65 R CB 0.906 30.634 30.300 -0.954 0.000 1.023 65 R HN 0.586 nan 8.270 nan 0.000 0.458 66 V N 4.794 124.502 119.914 -0.343 0.000 2.383 66 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 66 V C 0.159 175.915 176.094 -0.563 0.000 1.036 66 V CA -0.391 61.684 62.300 -0.374 0.000 0.889 66 V CB 1.294 33.007 31.823 -0.183 0.000 0.985 66 V HN 0.755 nan 8.190 nan 0.000 0.459 67 E N 3.236 123.109 120.200 -0.545 0.000 2.171 67 E HA 0.620 4.970 4.350 -0.000 0.000 0.271 67 E C -1.437 174.972 176.600 -0.319 0.000 0.916 67 E CA -0.480 55.707 56.400 -0.355 0.000 0.774 67 E CB 1.434 31.024 29.700 -0.183 0.000 1.128 67 E HN 0.517 nan 8.360 nan 0.000 0.403 68 F N 1.515 121.610 119.950 0.241 0.000 2.585 68 F HA 0.347 4.874 4.527 -0.000 0.000 0.350 68 F C 1.539 177.464 175.800 0.209 0.000 1.074 68 F CA -0.771 57.361 58.000 0.219 0.000 1.032 68 F CB 0.751 39.867 39.000 0.193 0.000 1.330 68 F HN 0.359 nan 8.300 nan 0.000 0.495 69 K N -0.186 120.410 120.400 0.327 0.000 2.137 69 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 69 K C -0.122 176.510 176.600 0.053 0.000 1.052 69 K CA 0.869 57.223 56.287 0.112 0.000 0.961 69 K CB 0.112 32.651 32.500 0.064 0.000 0.741 69 K HN 0.541 nan 8.250 nan 0.000 0.452 70 N N -0.120 118.663 118.700 0.138 0.000 2.469 70 N HA 0.033 4.773 4.740 -0.000 0.000 0.286 70 N C -0.151 175.494 175.510 0.225 0.000 1.275 70 N CA -0.376 52.748 53.050 0.123 0.000 0.790 70 N CB 1.730 40.261 38.487 0.073 0.000 1.446 70 N HN -0.074 nan 8.380 nan 0.000 0.501 71 K N 0.759 121.318 120.400 0.265 0.000 2.097 71 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 71 K C 0.194 176.885 176.600 0.151 0.000 1.050 71 K CA 1.654 58.138 56.287 0.329 0.000 0.938 71 K CB -0.021 32.685 32.500 0.343 0.000 0.718 71 K HN 0.395 nan 8.250 nan 0.000 0.442 72 D N 1.281 121.727 120.400 0.077 0.000 2.127 72 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 72 D C 1.880 178.131 176.300 -0.082 0.000 1.000 72 D CA 1.624 55.620 54.000 -0.008 0.000 0.839 72 D CB -0.297 40.492 40.800 -0.017 0.000 0.955 72 D HN 0.169 nan 8.370 nan 0.000 0.446 73 L N 0.154 121.319 121.223 -0.097 0.000 2.129 73 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 73 L C 2.366 178.947 176.870 -0.481 0.000 1.087 73 L CA 1.213 55.872 54.840 -0.302 0.000 0.757 73 L CB -0.398 41.465 42.059 -0.325 0.000 0.896 73 L HN 0.073 nan 8.230 nan 0.000 0.434 74 A N -0.841 121.872 122.820 -0.179 0.000 1.970 74 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 74 A C 1.910 179.493 177.584 -0.002 0.000 1.170 74 A CA 1.331 53.381 52.037 0.021 0.000 0.645 74 A CB -0.275 18.876 19.000 0.252 0.000 0.816 74 A HN 0.306 nan 8.150 nan 0.000 0.447 75 D N -0.174 120.202 120.400 -0.039 0.000 2.117 75 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 75 D C 1.848 178.070 176.300 -0.130 0.000 0.982 75 D CA 1.306 55.274 54.000 -0.053 0.000 0.828 75 D CB -0.205 40.568 40.800 -0.044 0.000 0.967 75 D HN 0.546 nan 8.370 nan 0.000 0.464 76 K N -0.304 119.943 120.400 -0.255 0.000 2.209 76 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 76 K C 0.886 177.122 176.600 -0.605 0.000 1.048 76 K CA 1.081 57.090 56.287 -0.464 0.000 0.940 76 K CB 0.069 32.175 32.500 -0.656 0.000 0.729 76 K HN 0.203 nan 8.250 nan 0.000 0.451 77 Y N -0.242 120.015 120.300 -0.072 0.000 2.500 77 Y HA 0.187 4.737 4.550 -0.000 0.000 0.246 77 Y C 1.697 177.626 175.900 0.049 0.000 1.146 77 Y CA -0.440 57.671 58.100 0.018 0.000 1.230 77 Y CB 0.305 38.808 38.460 0.070 0.000 1.214 77 Y HN -0.085 nan 8.280 nan 0.000 0.526 78 K N 1.364 121.821 120.400 0.094 0.000 1.988 78 K HA -0.250 4.070 4.320 -0.000 0.000 0.221 78 K C 0.317 176.919 176.600 0.003 0.000 1.053 78 K CA 2.714 59.021 56.287 0.035 0.000 0.959 78 K CB -0.321 32.177 32.500 -0.002 0.000 0.728 78 K HN 0.351 nan 8.250 nan 0.000 0.447 79 D N 0.366 120.762 120.400 -0.006 0.000 2.363 79 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 79 D C -0.174 176.120 176.300 -0.010 0.000 1.020 79 D CA 0.658 54.645 54.000 -0.022 0.000 0.892 79 D CB 0.228 41.020 40.800 -0.012 0.000 0.900 79 D HN 0.168 nan 8.370 nan 0.000 0.531 80 K N 0.336 120.767 120.400 0.051 0.000 2.110 80 K HA 0.285 4.605 4.320 -0.000 0.000 0.263 80 K C -0.782 175.901 176.600 0.138 0.000 0.975 80 K CA -0.789 55.575 56.287 0.130 0.000 0.895 80 K CB 1.138 33.753 32.500 0.192 0.000 1.060 80 K HN -0.037 nan 8.250 nan 0.000 0.448 81 Y N 1.152 121.565 120.300 0.188 0.000 2.402 81 Y HA 0.158 4.708 4.550 -0.000 0.000 0.333 81 Y C 0.339 176.445 175.900 0.343 0.000 1.076 81 Y CA -0.146 58.075 58.100 0.202 0.000 1.299 81 Y CB 0.780 39.264 38.460 0.039 0.000 1.197 81 Y HN 0.186 nan 8.280 nan 0.000 0.517 82 V N 2.641 122.795 119.914 0.400 0.000 3.158 82 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 82 V C -1.069 175.079 176.094 0.089 0.000 1.181 82 V CA -1.057 61.372 62.300 0.215 0.000 1.054 82 V CB 2.510 34.384 31.823 0.086 0.000 1.085 82 V HN 0.487 nan 8.190 nan 0.000 0.446 83 D N 0.761 121.101 120.400 -0.099 0.000 2.492 83 D HA 0.605 5.245 4.640 -0.000 0.000 0.248 83 D C -0.752 175.463 176.300 -0.141 0.000 1.101 83 D CA -0.024 53.913 54.000 -0.104 0.000 0.840 83 D CB 2.044 42.753 40.800 -0.152 0.000 1.209 83 D HN 0.269 nan 8.370 nan 0.000 0.524 84 V N 2.057 121.875 119.914 -0.159 0.000 2.834 84 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 84 V C -0.523 175.581 176.094 0.016 0.000 1.060 84 V CA -0.784 61.422 62.300 -0.156 0.000 0.989 84 V CB 1.611 33.245 31.823 -0.315 0.000 1.041 84 V HN 0.469 nan 8.190 nan 0.000 0.459 85 F N 0.822 120.678 119.950 -0.157 0.000 2.652 85 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 85 F C -0.102 175.593 175.800 -0.176 0.000 1.115 85 F CA 0.401 58.317 58.000 -0.141 0.000 1.053 85 F CB 1.671 40.612 39.000 -0.099 0.000 1.297 85 F HN 0.945 nan 8.300 nan 0.000 0.471 86 G N 2.322 110.989 108.800 -0.221 0.000 2.325 86 G HA2 0.606 4.566 3.960 -0.000 0.000 0.297 86 G HA3 0.606 4.566 3.960 -0.000 0.000 0.297 86 G C -2.062 172.643 174.900 -0.325 0.000 1.448 86 G CA -0.261 44.751 45.100 -0.148 0.000 0.838 86 G HN 1.149 nan 8.290 nan 0.000 0.579 87 A N 0.952 123.664 122.820 -0.179 0.000 2.347 87 A HA 0.595 4.914 4.320 -0.000 0.000 0.287 87 A C 0.568 178.106 177.584 -0.078 0.000 1.199 87 A CA -0.155 51.779 52.037 -0.171 0.000 0.851 87 A CB -0.268 18.673 19.000 -0.099 0.000 1.118 87 A HN 1.318 nan 8.150 nan 0.000 0.525 88 N N 1.323 119.916 118.700 -0.179 0.000 2.482 88 N HA 0.620 5.360 4.740 -0.000 0.000 0.279 88 N C -0.726 174.711 175.510 -0.121 0.000 1.182 88 N CA -0.410 52.513 53.050 -0.212 0.000 0.969 88 N CB 0.647 38.849 38.487 -0.475 0.000 1.201 88 N HN 0.566 nan 8.380 nan 0.000 0.523 89 Y N -3.250 116.852 120.300 -0.331 0.000 2.633 89 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 89 Y C -0.356 175.266 175.900 -0.463 0.000 1.045 89 Y CA -1.142 56.819 58.100 -0.231 0.000 1.098 89 Y CB 0.785 39.203 38.460 -0.070 0.000 1.296 89 Y HN 0.434 nan 8.280 nan 0.000 0.494 90 Y N -0.940 119.360 120.300 0.000 0.000 2.736 90 Y HA 0.195 4.745 4.550 -0.000 0.000 0.272 90 Y C 0.181 176.077 175.900 -0.007 0.000 1.118 90 Y CA -0.102 57.943 58.100 -0.091 0.000 1.248 90 Y CB -0.151 38.286 38.460 -0.038 0.000 1.437 90 Y HN 0.651 nan 8.280 nan 0.000 0.481 91 Y N 3.145 123.533 120.300 0.147 0.000 2.511 91 Y HA 0.113 4.663 4.550 -0.000 0.000 0.332 91 Y C 0.677 176.602 175.900 0.042 0.000 1.177 91 Y CA -0.317 57.822 58.100 0.065 0.000 1.422 91 Y CB 0.150 38.660 38.460 0.084 0.000 1.271 91 Y HN 0.320 nan 8.280 nan 0.000 0.550 92 Q N 2.554 121.979 119.800 -0.625 0.000 2.468 92 Q HA -0.276 4.064 4.340 -0.000 0.000 0.289 92 Q C -0.900 174.770 176.000 -0.550 0.000 1.299 92 Q CA 0.869 56.227 55.803 -0.740 0.000 0.838 92 Q CB -1.653 26.749 28.738 -0.561 0.000 1.195 92 Q HN 0.659 nan 8.270 nan 0.000 0.456 93 c N 1.411 119.593 118.600 -0.697 0.000 2.264 93 c HA 0.666 5.235 4.570 -0.000 0.000 0.322 93 c C -0.737 173.029 174.090 -0.539 0.000 1.210 93 c CA -0.473 55.562 56.329 -0.490 0.000 1.539 93 c CB -0.197 41.998 42.510 -0.525 0.000 2.167 93 c HN 0.339 nan 8.230 nan 0.000 0.463 94 Y N 5.764 126.062 120.300 -0.003 0.000 2.446 94 Y HA 0.838 5.388 4.550 -0.000 0.000 0.345 94 Y C 0.003 175.840 175.900 -0.104 0.000 0.984 94 Y CA -0.878 57.160 58.100 -0.103 0.000 1.058 94 Y CB 1.339 39.768 38.460 -0.051 0.000 1.220 94 Y HN 0.761 nan 8.280 nan 0.000 0.455 95 F N -1.346 118.320 119.950 -0.473 0.000 2.799 95 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 95 F C -1.428 173.863 175.800 -0.848 0.000 1.155 95 F CA -1.062 56.242 58.000 -1.160 0.000 0.916 95 F CB 1.220 39.842 39.000 -0.632 0.000 1.294 95 F HN 0.311 nan 8.300 nan 0.000 0.447 96 S N 1.210 116.500 115.700 -0.684 0.000 2.519 96 S HA 0.770 5.240 4.470 -0.000 0.000 0.309 96 S C -0.814 173.794 174.600 0.012 0.000 1.100 96 S CA -0.101 57.934 58.200 -0.274 0.000 1.059 96 S CB 1.052 64.160 63.200 -0.152 0.000 1.008 96 S HN 1.124 nan 8.310 nan 0.000 0.478 97 K N 2.108 122.518 120.400 0.017 0.000 2.183 97 K HA 0.759 5.079 4.320 -0.000 0.000 0.274 97 K C 0.352 176.974 176.600 0.036 0.000 1.009 97 K CA -0.297 56.044 56.287 0.089 0.000 0.888 97 K CB 0.186 32.754 32.500 0.113 0.000 1.078 97 K HN 1.020 nan 8.250 nan 0.000 0.459 112 T N 0.712 115.225 114.554 -0.069 0.000 2.912 112 T HA 0.693 5.042 4.350 -0.000 0.000 0.299 112 T C -1.097 173.320 174.700 -0.471 0.000 1.052 112 T CA -0.257 61.547 62.100 -0.492 0.000 0.996 112 T CB 0.817 69.212 68.868 -0.789 0.000 1.070 112 T HN 0.979 nan 8.240 nan 0.000 0.465 113 c N 5.223 123.343 118.600 -0.800 0.000 2.493 113 c HA 0.917 5.487 4.570 -0.000 0.000 0.326 113 c C -0.350 173.309 174.090 -0.719 0.000 1.200 113 c CA -0.812 55.034 56.329 -0.804 0.000 1.739 113 c CB 0.481 42.350 42.510 -1.068 0.000 2.300 113 c HN 1.008 nan 8.230 nan 0.000 0.500 114 M N 1.002 120.348 119.600 -0.423 0.000 2.365 114 M HA 0.459 4.938 4.480 -0.000 0.000 0.287 114 M C -1.800 174.389 176.300 -0.185 0.000 1.154 114 M CA -0.446 54.753 55.300 -0.169 0.000 0.941 114 M CB 1.108 33.605 32.600 -0.172 0.000 1.704 114 M HN 0.543 nan 8.290 nan 0.000 0.479 115 Y N 1.615 121.946 120.300 0.052 0.000 2.994 115 Y HA 0.476 5.026 4.550 -0.000 0.000 0.393 115 Y C 1.279 177.158 175.900 -0.034 0.000 1.118 115 Y CA -0.154 57.934 58.100 -0.020 0.000 1.906 115 Y CB -0.436 38.043 38.460 0.031 0.000 1.925 115 Y HN 0.921 nan 8.280 nan 0.000 0.446 116 G N -0.005 108.772 108.800 -0.039 0.000 2.594 116 G HA2 0.359 4.319 3.960 -0.000 0.000 0.243 116 G HA3 0.359 4.319 3.960 -0.000 0.000 0.243 116 G C 0.312 175.203 174.900 -0.015 0.000 1.229 116 G CA -0.292 44.779 45.100 -0.048 0.000 0.843 116 G HN 0.518 nan 8.290 nan 0.000 0.578 117 G N -0.622 108.183 108.800 0.009 0.000 2.319 117 G HA2 0.557 4.517 3.960 -0.000 0.000 0.308 117 G HA3 0.557 4.517 3.960 -0.000 0.000 0.308 117 G C -0.215 174.662 174.900 -0.038 0.000 1.117 117 G CA -0.070 45.047 45.100 0.027 0.000 0.903 117 G HN 1.354 nan 8.290 nan 0.000 0.436 118 V N 1.145 120.999 119.914 -0.100 0.000 2.495 118 V HA 0.890 5.010 4.120 -0.000 0.000 0.298 118 V C -0.070 175.800 176.094 -0.374 0.000 1.031 118 V CA -0.740 61.408 62.300 -0.253 0.000 0.871 118 V CB 1.290 32.951 31.823 -0.270 0.000 0.988 118 V HN 0.767 nan 8.190 nan 0.000 0.432 119 T N 1.387 115.807 114.554 -0.222 0.000 2.829 119 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 119 T C -0.050 174.585 174.700 -0.109 0.000 0.999 119 T CA -0.448 61.570 62.100 -0.137 0.000 0.983 119 T CB 2.211 71.014 68.868 -0.107 0.000 0.968 119 T HN 0.951 nan 8.240 nan 0.000 0.446 120 E N 1.311 121.525 120.200 0.022 0.000 4.471 120 E HA 0.162 4.512 4.350 -0.000 0.000 0.438 120 E C -0.450 176.078 176.600 -0.120 0.000 1.497 120 E CA -0.150 56.310 56.400 0.100 0.000 2.657 120 E CB 0.432 30.260 29.700 0.213 0.000 1.488 120 E HN 0.765 nan 8.360 nan 0.000 0.743 128 K N -2.090 118.318 120.400 0.014 0.000 2.870 128 K HA 0.892 5.212 4.320 -0.000 0.000 0.290 128 K C -0.224 176.381 176.600 0.010 0.000 1.070 128 K CA -0.028 56.265 56.287 0.011 0.000 0.843 128 K CB -0.504 32.002 32.500 0.009 0.000 1.475 128 K HN 2.238 nan 8.250 nan 0.000 0.359 129 Y N 0.528 120.832 120.300 0.008 0.000 2.298 129 Y HA 0.879 5.428 4.550 -0.000 0.000 0.329 129 Y C 0.612 176.513 175.900 0.002 0.000 1.293 129 Y CA -0.153 57.950 58.100 0.006 0.000 1.388 129 Y CB 0.739 39.201 38.460 0.005 0.000 1.309 129 Y HN 0.916 nan 8.280 nan 0.000 0.544 130 R N 1.277 121.776 120.500 -0.001 0.000 2.535 130 R HA 0.470 4.810 4.340 -0.000 0.000 0.274 130 R C -1.230 175.066 176.300 -0.006 0.000 1.090 130 R CA -0.327 55.773 56.100 -0.002 0.000 0.930 130 R CB 2.023 32.325 30.300 0.002 0.000 1.223 130 R HN 0.960 nan 8.270 nan 0.000 0.441 131 S N 3.410 119.106 115.700 -0.007 0.000 2.672 131 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 131 S C 0.101 174.701 174.600 -0.000 0.000 1.207 131 S CA -0.596 57.596 58.200 -0.013 0.000 1.002 131 S CB 1.259 64.447 63.200 -0.020 0.000 0.998 131 S HN 0.429 nan 8.310 nan 0.000 0.542 132 I N 0.604 121.175 120.570 0.001 0.000 3.102 132 I HA 0.503 4.673 4.170 -0.000 0.000 0.310 132 I C -0.908 175.227 176.117 0.030 0.000 1.246 132 I CA -0.780 60.534 61.300 0.023 0.000 0.979 132 I CB 2.849 40.875 38.000 0.043 0.000 1.267 132 I HN 0.718 nan 8.210 nan 0.000 0.451 133 T N 0.720 115.300 114.554 0.044 0.000 2.933 133 T HA 0.705 5.055 4.350 -0.000 0.000 0.305 133 T C -0.522 174.217 174.700 0.065 0.000 1.092 133 T CA -0.742 61.396 62.100 0.064 0.000 1.008 133 T CB 1.893 70.786 68.868 0.041 0.000 1.102 133 T HN 0.581 nan 8.240 nan 0.000 0.469 134 V N -0.976 119.004 119.914 0.109 0.000 3.285 134 V HA 1.090 5.210 4.120 -0.000 0.000 0.302 134 V C -0.032 176.085 176.094 0.038 0.000 1.247 134 V CA -0.233 62.095 62.300 0.047 0.000 1.035 134 V CB 0.964 32.800 31.823 0.022 0.000 1.223 134 V HN 1.606 nan 8.190 nan 0.000 0.475 135 R N -1.652 118.857 120.500 0.015 0.000 3.519 135 R HA 0.955 5.295 4.340 -0.000 0.000 0.259 135 R C 0.493 176.809 176.300 0.026 0.000 0.988 135 R CA 0.369 56.482 56.100 0.022 0.000 0.836 135 R CB -0.773 29.546 30.300 0.031 0.000 1.632 135 R HN 2.778 nan 8.270 nan 0.000 0.406 136 V N -1.845 118.062 119.914 -0.011 0.000 3.780 136 V HA 0.280 4.400 4.120 -0.000 0.000 0.538 136 V C 0.314 176.445 176.094 0.062 0.000 0.682 136 V CA 1.789 64.050 62.300 -0.064 0.000 2.101 136 V CB -1.109 30.545 31.823 -0.281 0.000 2.498 136 V HN 2.686 nan 8.190 nan 0.000 0.519 137 F N -0.162 119.669 119.950 -0.198 0.000 3.132 137 F HA 0.555 5.082 4.527 -0.000 0.000 0.331 137 F C -0.043 175.659 175.800 -0.164 0.000 1.108 137 F CA 0.356 58.259 58.000 -0.162 0.000 0.858 137 F CB 0.860 39.783 39.000 -0.128 0.000 1.420 137 F HN 1.401 nan 8.300 nan 0.000 0.454 138 E N 3.228 123.227 120.200 -0.335 0.000 2.396 138 E HA -0.089 4.261 4.350 -0.000 0.000 0.348 138 E C 0.177 176.725 176.600 -0.088 0.000 0.669 138 E CA 1.872 58.153 56.400 -0.197 0.000 1.277 138 E CB -0.188 29.534 29.700 0.038 0.000 0.570 138 E HN 0.622 nan 8.360 nan 0.000 0.433 139 D N 2.339 122.659 120.400 -0.134 0.000 4.372 139 D HA -0.253 4.387 4.640 -0.000 0.000 0.169 139 D C 0.858 177.079 176.300 -0.131 0.000 0.680 139 D CA 2.413 56.350 54.000 -0.105 0.000 1.152 139 D CB -1.374 39.387 40.800 -0.065 0.000 0.585 139 D HN 0.659 nan 8.370 nan 0.000 0.493 140 G N -0.334 108.402 108.800 -0.107 0.000 4.238 140 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 140 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 140 G C -0.125 174.704 174.900 -0.118 0.000 1.036 140 G CA 0.770 45.783 45.100 -0.145 0.000 0.812 140 G HN 0.584 nan 8.290 nan 0.000 0.489 141 K N 0.730 121.089 120.400 -0.068 0.000 2.201 141 K HA 0.505 4.825 4.320 -0.000 0.000 0.278 141 K C -0.090 176.486 176.600 -0.040 0.000 1.027 141 K CA -0.769 55.495 56.287 -0.038 0.000 0.909 141 K CB 0.450 32.954 32.500 0.007 0.000 1.062 141 K HN 0.290 nan 8.250 nan 0.000 0.465 142 N N 1.840 120.502 118.700 -0.064 0.000 2.472 142 N HA 0.446 5.186 4.740 -0.000 0.000 0.277 142 N C -0.460 175.004 175.510 -0.077 0.000 1.081 142 N CA -0.194 52.816 53.050 -0.067 0.000 0.973 142 N CB 0.923 39.372 38.487 -0.064 0.000 1.105 142 N HN 0.556 nan 8.380 nan 0.000 0.470 143 L N 0.842 122.009 121.223 -0.093 0.000 3.441 143 L HA 0.499 4.839 4.340 -0.000 0.000 0.363 143 L C -1.034 175.750 176.870 -0.144 0.000 1.333 143 L CA -0.043 54.709 54.840 -0.148 0.000 0.926 143 L CB -0.387 41.521 42.059 -0.252 0.000 1.304 143 L HN 0.366 nan 8.230 nan 0.000 0.596 144 L N -0.417 120.759 121.223 -0.078 0.000 2.653 144 L HA 0.774 5.114 4.340 -0.000 0.000 0.257 144 L C -0.900 175.974 176.870 0.007 0.000 0.969 144 L CA -0.264 54.550 54.840 -0.043 0.000 0.869 144 L CB 2.494 44.521 42.059 -0.053 0.000 1.439 144 L HN 0.174 nan 8.230 nan 0.000 0.414 145 S N 0.901 116.633 115.700 0.054 0.000 2.667 145 S HA 0.903 5.373 4.470 -0.000 0.000 0.292 145 S C -1.691 173.043 174.600 0.223 0.000 1.126 145 S CA -0.322 57.934 58.200 0.093 0.000 0.881 145 S CB 1.953 65.185 63.200 0.053 0.000 1.132 145 S HN 0.408 nan 8.310 nan 0.000 0.492 146 F N 1.738 121.681 119.950 -0.013 0.000 2.703 146 F HA 0.427 4.953 4.527 -0.000 0.000 0.308 146 F C -1.916 173.884 175.800 0.000 0.000 1.126 146 F CA -0.800 57.197 58.000 -0.006 0.000 0.959 146 F CB 1.475 40.470 39.000 -0.008 0.000 1.297 146 F HN 0.675 nan 8.300 nan 0.000 0.441 147 D N 2.666 122.649 120.400 -0.694 0.000 2.185 147 D HA 0.612 5.252 4.640 -0.000 0.000 0.247 147 D C -1.467 174.498 176.300 -0.558 0.000 1.027 147 D CA -0.576 53.143 54.000 -0.468 0.000 0.861 147 D CB 2.064 42.681 40.800 -0.305 0.000 1.202 147 D HN 0.370 nan 8.370 nan 0.000 0.453 148 V N 1.823 121.611 119.914 -0.209 0.000 2.674 148 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 148 V C -0.599 175.473 176.094 -0.037 0.000 1.051 148 V CA -0.749 61.500 62.300 -0.086 0.000 0.912 148 V CB 0.991 32.844 31.823 0.050 0.000 1.044 148 V HN 0.565 nan 8.190 nan 0.000 0.464 149 Q N 1.850 121.628 119.800 -0.036 0.000 2.204 149 Q HA 0.900 5.240 4.340 -0.000 0.000 0.254 149 Q C 0.368 176.357 176.000 -0.018 0.000 0.981 149 Q CA -0.540 55.250 55.803 -0.021 0.000 0.897 149 Q CB 2.510 31.236 28.738 -0.019 0.000 1.273 149 Q HN 0.909 nan 8.270 nan 0.000 0.464 150 T N -2.756 111.788 114.554 -0.016 0.000 2.584 150 T HA 0.540 4.890 4.350 -0.000 0.000 0.273 150 T C -0.666 174.027 174.700 -0.011 0.000 0.978 150 T CA -0.817 61.267 62.100 -0.026 0.000 1.159 150 T CB 0.876 69.718 68.868 -0.044 0.000 1.556 150 T HN 0.514 nan 8.240 nan 0.000 0.472 151 N N -0.547 118.143 118.700 -0.016 0.000 3.387 151 N HA 0.621 5.361 4.740 -0.000 0.000 0.322 151 N C -0.648 174.858 175.510 -0.008 0.000 1.588 151 N CA -0.583 52.465 53.050 -0.004 0.000 0.778 151 N CB 0.869 39.357 38.487 0.002 0.000 1.883 151 N HN 1.005 nan 8.380 nan 0.000 0.628 152 K N 0.084 120.485 120.400 0.001 0.000 2.120 152 K HA 0.560 4.880 4.320 -0.000 0.000 0.245 152 K C 0.908 177.501 176.600 -0.011 0.000 1.024 152 K CA 0.894 57.185 56.287 0.006 0.000 0.906 152 K CB -0.572 31.942 32.500 0.024 0.000 1.051 152 K HN 0.995 nan 8.250 nan 0.000 0.491 153 K N -2.525 117.877 120.400 0.002 0.000 8.728 153 K HA 0.183 4.503 4.320 -0.000 0.000 0.494 153 K C 1.059 177.659 176.600 -0.001 0.000 0.410 153 K CA 2.768 59.053 56.287 -0.003 0.000 1.951 153 K CB -2.723 29.742 32.500 -0.058 0.000 0.663 153 K HN 2.665 nan 8.250 nan 0.000 0.974 154 K N -1.833 118.556 120.400 -0.018 0.000 3.191 154 K HA 0.699 5.019 4.320 -0.000 0.000 0.325 154 K C -0.735 175.848 176.600 -0.028 0.000 1.105 154 K CA 0.184 56.467 56.287 -0.008 0.000 0.843 154 K CB 0.088 32.594 32.500 0.010 0.000 1.452 154 K HN 1.715 nan 8.250 nan 0.000 0.393 155 V N 0.493 120.395 119.914 -0.020 0.000 3.156 155 V HA 0.916 5.036 4.120 -0.000 0.000 0.311 155 V C 0.304 176.378 176.094 -0.034 0.000 1.208 155 V CA 0.397 62.670 62.300 -0.045 0.000 1.063 155 V CB 2.297 34.089 31.823 -0.052 0.000 1.098 155 V HN 1.736 nan 8.190 nan 0.000 0.452 156 T N -1.102 113.417 114.554 -0.059 0.000 2.910 156 T HA 0.703 5.053 4.350 -0.000 0.000 0.287 156 T C 0.579 175.243 174.700 -0.060 0.000 1.050 156 T CA 0.088 62.159 62.100 -0.048 0.000 1.011 156 T CB 1.809 70.645 68.868 -0.054 0.000 1.195 156 T HN 0.959 nan 8.240 nan 0.000 0.540 157 A N -0.402 122.366 122.820 -0.087 0.000 2.169 157 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 157 A C 2.460 180.027 177.584 -0.027 0.000 1.153 157 A CA 1.348 53.213 52.037 -0.286 0.000 0.756 157 A CB -1.315 17.514 19.000 -0.286 0.000 0.813 157 A HN 1.091 nan 8.150 nan 0.000 0.471 158 Q N 0.119 119.883 119.800 -0.060 0.000 2.036 158 Q HA -0.054 4.286 4.340 -0.000 0.000 0.195 158 Q C 1.915 177.915 176.000 -0.000 0.000 0.971 158 Q CA 1.576 57.232 55.803 -0.245 0.000 0.826 158 Q CB -0.864 27.591 28.738 -0.473 0.000 0.896 158 Q HN 0.829 nan 8.270 nan 0.000 0.449 159 E N 0.106 120.261 120.200 -0.075 0.000 2.086 159 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 159 E C 2.059 178.605 176.600 -0.090 0.000 1.012 159 E CA 1.569 57.734 56.400 -0.390 0.000 0.812 159 E CB -0.254 28.920 29.700 -0.876 0.000 0.743 159 E HN 0.615 nan 8.360 nan 0.000 0.453 160 L N 0.608 121.859 121.223 0.048 0.000 2.027 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 160 L C 2.553 179.637 176.870 0.356 0.000 1.074 160 L CA 1.289 56.262 54.840 0.221 0.000 0.745 160 L CB -0.550 41.728 42.059 0.365 0.000 0.898 160 L HN 0.213 nan 8.230 nan 0.000 0.433 161 D N -0.697 119.993 120.400 0.484 0.000 2.221 161 D HA -0.251 4.388 4.640 -0.000 0.000 0.204 161 D C 1.913 178.466 176.300 0.422 0.000 0.982 161 D CA 1.165 55.476 54.000 0.518 0.000 0.857 161 D CB 0.086 41.286 40.800 0.666 0.000 0.934 161 D HN 0.333 nan 8.370 nan 0.000 0.475 162 Y N 0.818 121.356 120.300 0.397 0.000 2.138 162 Y HA -0.024 4.526 4.550 -0.000 0.000 0.286 162 Y C 2.226 178.388 175.900 0.437 0.000 1.115 162 Y CA 1.293 59.716 58.100 0.539 0.000 1.105 162 Y CB -0.656 38.173 38.460 0.615 0.000 1.004 162 Y HN -0.104 nan 8.280 nan 0.000 0.494 163 L N 0.228 121.609 121.223 0.264 0.000 2.137 163 L HA -0.287 4.053 4.340 -0.000 0.000 0.213 163 L C 2.545 179.563 176.870 0.246 0.000 1.085 163 L CA 2.100 57.039 54.840 0.164 0.000 0.760 163 L CB -1.219 40.972 42.059 0.219 0.000 0.893 163 L HN 0.486 nan 8.230 nan 0.000 0.434 164 T N -2.778 111.906 114.554 0.216 0.000 2.809 164 T HA -0.125 4.224 4.350 -0.000 0.000 0.260 164 T C 1.993 176.635 174.700 -0.097 0.000 1.039 164 T CA 0.585 62.752 62.100 0.111 0.000 1.141 164 T CB -0.222 68.642 68.868 -0.008 0.000 0.869 164 T HN 0.276 nan 8.240 nan 0.000 0.437 165 R N 0.114 120.549 120.500 -0.109 0.000 2.115 165 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 165 R C 2.648 178.921 176.300 -0.046 0.000 1.111 165 R CA 1.209 57.204 56.100 -0.176 0.000 0.976 165 R CB -0.754 29.256 30.300 -0.484 0.000 0.870 165 R HN 0.605 nan 8.270 nan 0.000 0.445 166 H N -0.403 118.576 119.070 -0.152 0.000 2.394 166 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 166 H C 1.733 177.077 175.328 0.028 0.000 1.113 166 H CA 2.394 58.373 56.048 -0.116 0.000 1.277 166 H CB 0.100 29.670 29.762 -0.321 0.000 1.370 166 H HN 0.445 nan 8.280 nan 0.000 0.506 167 Y N 0.480 120.848 120.300 0.114 0.000 2.509 167 Y HA 0.256 4.805 4.550 -0.000 0.000 0.270 167 Y C 2.664 178.553 175.900 -0.017 0.000 1.103 167 Y CA 0.289 58.467 58.100 0.130 0.000 1.278 167 Y CB -0.372 38.410 38.460 0.537 0.000 1.087 167 Y HN 0.163 nan 8.280 nan 0.000 0.542 168 L N -0.583 120.565 121.223 -0.124 0.000 2.179 168 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 168 L C 2.405 179.219 176.870 -0.094 0.000 1.096 168 L CA 0.862 55.609 54.840 -0.155 0.000 0.779 168 L CB -0.362 41.561 42.059 -0.226 0.000 0.922 168 L HN 0.374 nan 8.230 nan 0.000 0.443 169 V N 0.163 120.045 119.914 -0.053 0.000 2.307 169 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 169 V C 2.545 178.630 176.094 -0.015 0.000 1.045 169 V CA 1.834 64.133 62.300 -0.002 0.000 1.024 169 V CB -0.517 31.371 31.823 0.107 0.000 0.651 169 V HN 0.422 nan 8.190 nan 0.000 0.449 170 K N 0.181 120.558 120.400 -0.039 0.000 2.025 170 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 170 K C 1.764 178.358 176.600 -0.010 0.000 1.049 170 K CA 1.724 57.989 56.287 -0.036 0.000 0.933 170 K CB -0.078 32.374 32.500 -0.081 0.000 0.714 170 K HN 0.431 nan 8.250 nan 0.000 0.438 171 N N -0.485 118.213 118.700 -0.003 0.000 2.325 171 N HA -0.026 4.713 4.740 -0.000 0.000 0.182 171 N C 0.839 176.345 175.510 -0.007 0.000 1.088 171 N CA 0.868 53.924 53.050 0.009 0.000 0.879 171 N CB 1.210 39.724 38.487 0.044 0.000 0.983 171 N HN 0.196 nan 8.380 nan 0.000 0.471 172 K N 0.015 120.402 120.400 -0.021 0.000 2.553 172 K HA 0.362 4.681 4.320 -0.000 0.000 0.205 172 K C 0.586 177.173 176.600 -0.021 0.000 1.168 172 K CA 0.520 56.801 56.287 -0.010 0.000 1.043 172 K CB -0.658 31.843 32.500 0.002 0.000 0.967 172 K HN 0.117 nan 8.250 nan 0.000 0.585 173 K N -0.740 119.642 120.400 -0.029 0.000 3.257 173 K HA -0.028 4.292 4.320 -0.000 0.000 0.270 173 K C 1.724 178.270 176.600 -0.090 0.000 0.984 173 K CA 1.844 58.113 56.287 -0.030 0.000 0.739 173 K CB -3.219 29.275 32.500 -0.009 0.000 1.351 173 K HN 1.749 nan 8.250 nan 0.000 0.463 174 L N -2.021 119.099 121.223 -0.171 0.000 2.079 174 L HA 0.260 4.600 4.340 -0.000 0.000 0.210 174 L C 1.630 178.148 176.870 -0.587 0.000 1.081 174 L CA 2.264 56.852 54.840 -0.420 0.000 0.752 174 L CB -0.879 40.849 42.059 -0.552 0.000 0.896 174 L HN 1.032 nan 8.230 nan 0.000 0.433 184 T N -1.491 113.030 114.554 -0.054 0.000 2.923 184 T HA 0.831 5.181 4.350 -0.000 0.000 0.311 184 T C -0.009 174.660 174.700 -0.051 0.000 1.183 184 T CA -0.396 61.701 62.100 -0.005 0.000 1.020 184 T CB 1.785 70.677 68.868 0.040 0.000 1.165 184 T HN 0.450 nan 8.240 nan 0.000 0.482 185 G N 1.271 110.082 108.800 0.019 0.000 2.696 185 G HA2 0.714 4.674 3.960 -0.000 0.000 0.295 185 G HA3 0.714 4.674 3.960 -0.000 0.000 0.295 185 G C -1.842 173.145 174.900 0.146 0.000 1.398 185 G CA -1.007 44.071 45.100 -0.037 0.000 0.920 185 G HN 1.482 nan 8.290 nan 0.000 0.492 186 Y N -0.090 120.230 120.300 0.034 0.000 2.409 186 Y HA 0.627 5.177 4.550 -0.000 0.000 0.321 186 Y C -1.615 174.263 175.900 -0.037 0.000 1.209 186 Y CA -1.725 56.426 58.100 0.087 0.000 1.086 186 Y CB 0.828 39.370 38.460 0.137 0.000 1.320 186 Y HN 0.678 nan 8.280 nan 0.000 0.440 187 I N 4.102 124.800 120.570 0.212 0.000 2.325 187 I HA 0.686 4.856 4.170 -0.000 0.000 0.291 187 I C -0.470 175.578 176.117 -0.115 0.000 1.019 187 I CA -0.325 60.926 61.300 -0.082 0.000 1.302 187 I CB 0.497 38.483 38.000 -0.024 0.000 1.401 187 I HN 0.998 nan 8.210 nan 0.000 0.485 188 K N 7.339 127.459 120.400 -0.467 0.000 2.213 188 K HA 0.449 4.769 4.320 -0.000 0.000 0.270 188 K C -1.365 174.848 176.600 -0.644 0.000 1.002 188 K CA -0.287 55.746 56.287 -0.422 0.000 0.868 188 K CB 0.729 32.898 32.500 -0.551 0.000 1.093 188 K HN 0.515 nan 8.250 nan 0.000 0.454 189 F N 2.666 122.252 119.950 -0.607 0.000 2.404 189 F HA 0.441 4.968 4.527 -0.000 0.000 0.354 189 F C 0.235 175.748 175.800 -0.478 0.000 1.122 189 F CA -1.245 56.321 58.000 -0.723 0.000 1.080 189 F CB 1.476 39.558 39.000 -1.529 0.000 1.131 189 F HN 0.351 nan 8.300 nan 0.000 0.471 190 I N 3.025 123.527 120.570 -0.115 0.000 2.330 190 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 190 I C 0.213 176.362 176.117 0.053 0.000 1.001 190 I CA -0.492 60.795 61.300 -0.021 0.000 1.193 190 I CB 0.206 38.191 38.000 -0.025 0.000 1.345 190 I HN 0.708 nan 8.210 nan 0.000 0.461 191 E N 5.333 125.588 120.200 0.092 0.000 2.672 191 E HA 0.410 4.760 4.350 -0.000 0.000 0.235 191 E C 0.589 177.238 176.600 0.081 0.000 0.906 191 E CA -0.431 56.035 56.400 0.111 0.000 0.973 191 E CB 0.402 30.198 29.700 0.159 0.000 1.478 191 E HN 0.538 nan 8.360 nan 0.000 0.430 192 N N 0.492 119.237 118.700 0.075 0.000 2.003 192 N HA -0.141 4.599 4.740 -0.000 0.000 0.198 192 N C 1.252 176.795 175.510 0.056 0.000 1.073 192 N CA 2.143 55.227 53.050 0.058 0.000 0.875 192 N CB -0.271 38.246 38.487 0.051 0.000 1.074 192 N HN 0.641 nan 8.380 nan 0.000 0.435 193 E N 0.050 120.285 120.200 0.060 0.000 2.501 193 E HA 0.232 4.582 4.350 -0.000 0.000 0.200 193 E C -0.738 175.906 176.600 0.074 0.000 1.016 193 E CA -0.266 56.168 56.400 0.058 0.000 0.921 193 E CB 0.049 29.777 29.700 0.048 0.000 1.034 193 E HN 0.283 nan 8.360 nan 0.000 0.468 194 N N 1.043 119.800 118.700 0.095 0.000 2.399 194 N HA 0.406 5.146 4.740 -0.000 0.000 0.295 194 N C -0.896 174.707 175.510 0.155 0.000 1.048 194 N CA -0.546 52.585 53.050 0.136 0.000 0.886 194 N CB 1.826 40.410 38.487 0.162 0.000 1.185 194 N HN -0.008 nan 8.380 nan 0.000 0.487 195 S N 0.143 115.953 115.700 0.183 0.000 2.706 195 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 195 S C -0.863 173.867 174.600 0.217 0.000 1.163 195 S CA -1.026 57.253 58.200 0.133 0.000 1.042 195 S CB -0.249 63.001 63.200 0.084 0.000 1.079 195 S HN 0.442 nan 8.310 nan 0.000 0.474 196 F N 0.280 120.272 119.950 0.069 0.000 2.561 196 F HA 0.975 5.502 4.527 -0.000 0.000 0.321 196 F C -0.777 175.026 175.800 0.004 0.000 1.065 196 F CA -1.365 56.617 58.000 -0.029 0.000 0.934 196 F CB 1.027 39.917 39.000 -0.184 0.000 1.215 196 F HN 0.740 nan 8.300 nan 0.000 0.471 197 W N 1.752 123.013 121.300 -0.066 0.000 2.915 197 W HA 0.621 5.281 4.660 -0.000 0.000 0.337 197 W C -2.743 173.783 176.519 0.011 0.000 1.102 197 W CA -1.426 55.851 57.345 -0.114 0.000 1.224 197 W CB 0.647 30.028 29.460 -0.132 0.000 1.416 197 W HN 0.536 nan 8.180 nan 0.000 0.503 198 Y N 2.587 123.096 120.300 0.347 0.000 2.338 198 Y HA 0.152 4.702 4.550 -0.000 0.000 0.328 198 Y C 0.722 176.832 175.900 0.350 0.000 0.965 198 Y CA -1.532 56.673 58.100 0.175 0.000 1.208 198 Y CB 0.358 38.949 38.460 0.219 0.000 1.132 198 Y HN 0.391 nan 8.280 nan 0.000 0.469 199 D N 2.522 123.219 120.400 0.496 0.000 2.461 199 D HA -0.055 4.585 4.640 -0.000 0.000 0.231 199 D C 0.668 177.248 176.300 0.467 0.000 1.208 199 D CA 0.808 55.119 54.000 0.517 0.000 0.879 199 D CB 0.821 41.849 40.800 0.380 0.000 1.220 199 D HN 0.613 nan 8.370 nan 0.000 0.480 200 M N 0.718 120.577 119.600 0.432 0.000 2.279 200 M HA 0.146 4.626 4.480 -0.000 0.000 0.306 200 M C -0.135 176.398 176.300 0.389 0.000 0.965 200 M CA -0.039 55.518 55.300 0.427 0.000 1.038 200 M CB 0.539 33.298 32.600 0.264 0.000 1.636 200 M HN 0.138 nan 8.290 nan 0.000 0.574 201 M N 2.706 122.485 119.600 0.299 0.000 2.436 201 M HA 0.494 4.974 4.480 -0.000 0.000 0.331 201 M C -2.375 173.980 176.300 0.093 0.000 1.135 201 M CA -1.697 53.696 55.300 0.155 0.000 0.987 201 M CB 1.106 33.773 32.600 0.111 0.000 1.687 201 M HN -0.215 nan 8.290 nan 0.000 0.445 202 P HA 0.110 nan 4.420 nan 0.000 0.272 202 P C -0.470 176.832 177.300 0.004 0.000 1.243 202 P CA -0.142 62.828 63.100 -0.217 0.000 0.803 202 P CB 0.238 31.342 31.700 -0.994 0.000 0.974 203 A N 1.502 124.388 122.820 0.110 0.000 2.292 203 A HA 0.314 4.633 4.320 -0.000 0.000 0.265 203 A C -1.485 176.225 177.584 0.210 0.000 1.133 203 A CA -0.891 51.243 52.037 0.161 0.000 0.807 203 A CB -1.253 17.847 19.000 0.166 0.000 1.102 203 A HN 0.494 nan 8.150 nan 0.000 0.502 204 P HA 0.148 nan 4.420 nan 0.000 0.258 204 P C 0.357 177.773 177.300 0.193 0.000 1.559 204 P CA 0.822 64.032 63.100 0.183 0.000 0.855 204 P CB -0.236 31.537 31.700 0.122 0.000 1.594 205 G N -0.025 108.943 108.800 0.280 0.000 3.257 205 G HA2 0.306 4.265 3.960 -0.000 0.000 0.205 205 G HA3 0.306 4.265 3.960 -0.000 0.000 0.205 205 G C -0.057 174.930 174.900 0.144 0.000 1.234 205 G CA -0.249 44.971 45.100 0.200 0.000 0.918 205 G HN -0.152 nan 8.290 nan 0.000 0.602 206 D N -0.362 120.073 120.400 0.058 0.000 2.290 206 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 206 D C 0.679 176.983 176.300 0.008 0.000 0.967 206 D CA 0.749 54.696 54.000 -0.088 0.000 0.893 206 D CB 0.272 41.046 40.800 -0.043 0.000 1.037 206 D HN 0.124 nan 8.370 nan 0.000 0.477 207 K N 0.172 120.667 120.400 0.160 0.000 2.172 207 K HA 0.241 4.561 4.320 -0.000 0.000 0.276 207 K C -0.918 175.931 176.600 0.414 0.000 1.013 207 K CA -0.600 55.830 56.287 0.237 0.000 0.913 207 K CB 1.158 33.744 32.500 0.143 0.000 1.055 207 K HN -0.129 nan 8.250 nan 0.000 0.461 208 F N 4.163 124.303 119.950 0.317 0.000 2.361 208 F HA 0.160 4.686 4.527 -0.000 0.000 0.364 208 F C -0.259 175.605 175.800 0.107 0.000 1.120 208 F CA -1.180 56.928 58.000 0.181 0.000 1.102 208 F CB 0.694 39.737 39.000 0.072 0.000 1.183 208 F HN 0.408 nan 8.300 nan 0.000 0.476 209 D N 6.195 126.329 120.400 -0.442 0.000 2.435 209 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 209 D C 0.970 176.834 176.300 -0.725 0.000 1.215 209 D CA 0.332 54.098 54.000 -0.390 0.000 0.947 209 D CB 0.816 41.511 40.800 -0.174 0.000 1.048 209 D HN 0.802 nan 8.370 nan 0.000 0.512 210 Q N 1.188 120.530 119.800 -0.764 0.000 2.096 210 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 210 Q C 2.076 177.762 176.000 -0.524 0.000 0.993 210 Q CA 2.155 57.576 55.803 -0.636 0.000 0.862 210 Q CB -0.127 28.507 28.738 -0.173 0.000 0.915 210 Q HN 0.563 nan 8.270 nan 0.000 0.416 211 S N 0.543 115.884 115.700 -0.599 0.000 2.382 211 S HA -0.168 4.301 4.470 -0.000 0.000 0.228 211 S C 1.767 176.189 174.600 -0.296 0.000 1.027 211 S CA 1.064 58.862 58.200 -0.670 0.000 0.991 211 S CB -0.135 62.797 63.200 -0.447 0.000 0.823 211 S HN 0.238 nan 8.310 nan 0.000 0.469 212 K N -0.087 120.142 120.400 -0.285 0.000 1.985 212 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 212 K C 2.044 178.444 176.600 -0.334 0.000 1.047 212 K CA 1.652 57.778 56.287 -0.269 0.000 0.932 212 K CB -0.560 31.829 32.500 -0.186 0.000 0.716 212 K HN 0.442 nan 8.250 nan 0.000 0.439 213 Y N 1.976 122.056 120.300 -0.366 0.000 2.014 213 Y HA -0.249 4.301 4.550 -0.000 0.000 0.272 213 Y C 1.909 177.587 175.900 -0.370 0.000 1.164 213 Y CA 1.697 59.641 58.100 -0.260 0.000 1.114 213 Y CB -0.425 38.004 38.460 -0.052 0.000 0.961 213 Y HN -0.021 nan 8.280 nan 0.000 0.489 214 L N 0.004 121.118 121.223 -0.182 0.000 2.642 214 L HA -0.206 4.134 4.340 -0.000 0.000 0.236 214 L C 2.365 178.837 176.870 -0.664 0.000 1.169 214 L CA 0.917 55.651 54.840 -0.177 0.000 0.851 214 L CB -0.538 41.700 42.059 0.297 0.000 0.968 214 L HN 0.420 nan 8.230 nan 0.000 0.453 215 M N 0.420 119.277 119.600 -1.238 0.000 2.374 215 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 215 M C 2.317 178.140 176.300 -0.795 0.000 1.067 215 M CA 1.254 55.594 55.300 -1.600 0.000 1.103 215 M CB -0.010 31.877 32.600 -1.189 0.000 1.402 215 M HN 0.373 nan 8.290 nan 0.000 0.444 216 M N -1.373 117.747 119.600 -0.801 0.000 2.435 216 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 216 M C 0.306 176.216 176.300 -0.651 0.000 1.065 216 M CA 1.623 56.456 55.300 -0.777 0.000 1.076 216 M CB -0.839 31.138 32.600 -1.038 0.000 1.403 216 M HN 0.188 nan 8.290 nan 0.000 0.454 217 Y N 1.715 121.812 120.300 -0.337 0.000 2.466 217 Y HA 0.099 4.649 4.550 -0.000 0.000 0.272 217 Y C 1.978 177.853 175.900 -0.042 0.000 1.169 217 Y CA 0.120 58.118 58.100 -0.171 0.000 1.285 217 Y CB -1.116 37.315 38.460 -0.048 0.000 1.078 217 Y HN 0.536 nan 8.280 nan 0.000 0.523 218 N N 0.684 119.422 118.700 0.063 0.000 2.348 218 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 218 N C -0.232 175.403 175.510 0.208 0.000 1.019 218 N CA 1.226 54.374 53.050 0.163 0.000 0.880 218 N CB -0.729 37.834 38.487 0.127 0.000 0.965 218 N HN 0.374 nan 8.380 nan 0.000 0.437 219 D N -0.093 120.369 120.400 0.104 0.000 2.411 219 D HA 0.018 4.658 4.640 -0.000 0.000 0.225 219 D C -0.746 175.625 176.300 0.118 0.000 1.156 219 D CA -0.631 53.425 54.000 0.093 0.000 0.874 219 D CB -0.068 40.733 40.800 0.002 0.000 1.034 219 D HN -0.039 nan 8.370 nan 0.000 0.502 220 N N 2.351 121.165 118.700 0.189 0.000 2.383 220 N HA -0.084 4.656 4.740 -0.000 0.000 0.295 220 N C -0.568 174.985 175.510 0.072 0.000 1.281 220 N CA -0.024 53.125 53.050 0.166 0.000 1.048 220 N CB 0.075 38.677 38.487 0.192 0.000 1.455 220 N HN 0.266 nan 8.380 nan 0.000 0.488 221 K N 3.339 123.760 120.400 0.035 0.000 2.273 221 K HA 0.249 4.569 4.320 -0.000 0.000 0.287 221 K C -0.458 176.125 176.600 -0.028 0.000 1.089 221 K CA -0.006 56.255 56.287 -0.044 0.000 0.909 221 K CB 0.226 32.658 32.500 -0.113 0.000 1.123 221 K HN 0.455 nan 8.250 nan 0.000 0.473 222 M N 3.469 123.060 119.600 -0.016 0.000 2.363 222 M HA 0.423 4.903 4.480 -0.000 0.000 0.343 222 M C -0.992 175.320 176.300 0.021 0.000 1.165 222 M CA -0.864 54.438 55.300 0.004 0.000 1.046 222 M CB 1.814 34.426 32.600 0.021 0.000 1.648 222 M HN 0.245 nan 8.290 nan 0.000 0.452 223 V N 1.394 121.332 119.914 0.040 0.000 2.962 223 V HA 0.313 4.433 4.120 -0.000 0.000 0.313 223 V C -0.986 175.148 176.094 0.066 0.000 1.099 223 V CA -1.031 61.320 62.300 0.085 0.000 0.971 223 V CB 2.573 34.478 31.823 0.137 0.000 1.028 223 V HN 0.711 nan 8.190 nan 0.000 0.430 224 D N 2.273 122.717 120.400 0.073 0.000 2.336 224 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 224 D C 1.197 177.530 176.300 0.055 0.000 1.213 224 D CA 0.172 54.204 54.000 0.054 0.000 0.870 224 D CB 1.686 42.517 40.800 0.051 0.000 1.076 224 D HN 0.687 nan 8.370 nan 0.000 0.483 225 S N 3.196 118.920 115.700 0.040 0.000 2.402 225 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 225 S C 1.492 176.114 174.600 0.036 0.000 1.030 225 S CA 0.936 59.158 58.200 0.037 0.000 1.003 225 S CB -0.030 63.181 63.200 0.017 0.000 0.813 225 S HN 0.467 nan 8.310 nan 0.000 0.477 226 K N 1.255 121.674 120.400 0.032 0.000 2.148 226 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 226 K C 1.750 178.369 176.600 0.032 0.000 1.050 226 K CA 1.477 57.781 56.287 0.028 0.000 0.942 226 K CB -0.452 32.062 32.500 0.024 0.000 0.724 226 K HN 0.736 nan 8.250 nan 0.000 0.446 227 D N 1.024 121.448 120.400 0.040 0.000 2.513 227 D HA 0.161 4.801 4.640 -0.000 0.000 0.222 227 D C 0.345 176.675 176.300 0.051 0.000 1.210 227 D CA -0.121 53.904 54.000 0.041 0.000 0.825 227 D CB 0.151 40.975 40.800 0.041 0.000 1.037 227 D HN 0.056 nan 8.370 nan 0.000 0.506 228 V N -1.769 118.182 119.914 0.061 0.000 2.649 228 V HA 0.658 4.778 4.120 -0.000 0.000 0.292 228 V C -0.324 175.801 176.094 0.052 0.000 1.055 228 V CA -0.932 61.415 62.300 0.078 0.000 1.023 228 V CB 1.042 32.937 31.823 0.119 0.000 0.992 228 V HN 0.197 nan 8.190 nan 0.000 0.480 229 K N 5.627 126.046 120.400 0.032 0.000 2.502 229 K HA 0.628 4.948 4.320 -0.000 0.000 0.254 229 K C -0.620 175.934 176.600 -0.077 0.000 0.947 229 K CA -0.400 55.883 56.287 -0.006 0.000 0.834 229 K CB 2.377 34.877 32.500 0.000 0.000 1.112 229 K HN 0.873 nan 8.250 nan 0.000 0.427 230 I N 0.410 120.906 120.570 -0.124 0.000 2.924 230 I HA 0.638 4.808 4.170 -0.000 0.000 0.316 230 I C -0.834 175.124 176.117 -0.266 0.000 1.014 230 I CA -0.086 61.010 61.300 -0.340 0.000 1.106 230 I CB 1.698 39.493 38.000 -0.343 0.000 1.311 230 I HN 0.798 nan 8.210 nan 0.000 0.502 231 E N 4.570 124.535 120.200 -0.392 0.000 2.388 231 E HA 0.527 4.877 4.350 -0.000 0.000 0.289 231 E C -1.880 174.512 176.600 -0.347 0.000 0.944 231 E CA -0.595 55.673 56.400 -0.219 0.000 0.792 231 E CB 1.510 31.148 29.700 -0.103 0.000 1.239 231 E HN 0.518 nan 8.360 nan 0.000 0.412 232 V N 3.619 123.472 119.914 -0.102 0.000 2.259 232 V HA 0.321 4.441 4.120 -0.000 0.000 0.267 232 V C -0.942 175.189 176.094 0.062 0.000 1.051 232 V CA -0.967 61.260 62.300 -0.123 0.000 0.830 232 V CB -0.415 31.316 31.823 -0.153 0.000 1.080 232 V HN 0.722 nan 8.190 nan 0.000 0.467 233 Y N 5.094 125.131 120.300 -0.439 0.000 2.613 233 Y HA 0.467 5.017 4.550 -0.000 0.000 0.354 233 Y C 0.258 175.824 175.900 -0.558 0.000 1.063 233 Y CA -1.246 56.501 58.100 -0.589 0.000 1.384 233 Y CB -0.187 37.675 38.460 -0.997 0.000 1.199 233 Y HN 0.440 nan 8.280 nan 0.000 0.517 234 L N 2.332 123.400 121.223 -0.258 0.000 2.343 234 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 234 L C 0.737 177.361 176.870 -0.411 0.000 1.056 234 L CA -0.443 54.191 54.840 -0.342 0.000 0.804 234 L CB 1.404 43.214 42.059 -0.415 0.000 1.203 234 L HN 0.331 nan 8.230 nan 0.000 0.440 235 T N 0.000 114.337 114.554 -0.361 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 61.912 62.100 -0.314 0.000 1.349 235 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658