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 2x7l_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.046 0.000 1.382 1 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1 E CB 0.000 29.744 29.700 0.074 0.000 0.812 2 L N 2.598 123.847 121.223 0.043 0.000 2.439 2 L HA 0.567 4.908 4.340 0.002 0.000 0.269 2 L C -0.672 176.165 176.870 -0.055 0.000 1.179 2 L CA -0.233 54.556 54.840 -0.086 0.000 0.828 2 L CB 1.408 43.368 42.059 -0.166 0.000 1.106 2 L HN 0.115 nan 8.230 nan 0.000 0.467 3 V N 5.574 125.446 119.914 -0.070 0.000 2.789 3 V HA 0.469 4.590 4.120 0.002 0.000 0.311 3 V C -0.177 175.902 176.094 -0.024 0.000 1.073 3 V CA -0.794 61.491 62.300 -0.025 0.000 0.921 3 V CB 2.219 34.042 31.823 -0.000 0.000 1.009 3 V HN 0.711 nan 8.190 nan 0.000 0.426 4 M N 2.754 122.356 119.600 0.004 0.000 2.227 4 M HA 0.445 4.926 4.480 0.002 0.000 0.335 4 M C -0.246 176.085 176.300 0.053 0.000 1.053 4 M CA -0.340 54.969 55.300 0.015 0.000 0.973 4 M CB 1.282 33.880 32.600 -0.004 0.000 1.623 4 M HN 0.526 nan 8.290 nan 0.000 0.434 5 T N 2.859 117.452 114.554 0.065 0.000 3.042 5 T HA 0.318 4.669 4.350 0.002 0.000 0.356 5 T C -0.034 174.729 174.700 0.104 0.000 1.233 5 T CA -0.354 61.793 62.100 0.077 0.000 1.038 5 T CB 0.259 69.166 68.868 0.064 0.000 1.089 5 T HN 0.561 nan 8.240 nan 0.000 0.531 6 Q N 3.074 122.940 119.800 0.110 0.000 2.294 6 Q HA 0.458 4.800 4.340 0.002 0.000 0.257 6 Q C -0.306 175.763 176.000 0.115 0.000 0.955 6 Q CA -0.376 55.511 55.803 0.140 0.000 0.936 6 Q CB 0.454 29.276 28.738 0.141 0.000 1.188 6 Q HN 0.652 nan 8.270 nan 0.000 0.420 7 T N 2.597 117.226 114.554 0.125 0.000 2.921 7 T HA 0.660 5.011 4.350 0.002 0.000 0.297 7 T C -2.728 172.019 174.700 0.079 0.000 1.013 7 T CA -1.790 60.362 62.100 0.087 0.000 0.990 7 T CB 1.735 70.646 68.868 0.071 0.000 1.023 7 T HN 0.410 nan 8.240 nan 0.000 0.447 8 P HA 0.423 nan 4.420 nan 0.000 0.297 8 P C 0.630 177.955 177.300 0.042 0.000 1.307 8 P CA -0.579 62.545 63.100 0.040 0.000 0.773 8 P CB 0.893 32.608 31.700 0.024 0.000 1.265 9 S N -1.431 114.289 115.700 0.033 0.000 2.371 9 S HA 0.016 4.487 4.470 0.002 0.000 0.224 9 S C 1.145 175.761 174.600 0.026 0.000 1.029 9 S CA 0.926 59.143 58.200 0.028 0.000 0.978 9 S CB -0.288 62.928 63.200 0.026 0.000 0.833 9 S HN 0.658 nan 8.310 nan 0.000 0.466 10 S N -0.502 115.215 115.700 0.028 0.000 2.627 10 S HA 0.717 5.188 4.470 0.002 0.000 0.283 10 S C -1.567 173.050 174.600 0.028 0.000 1.127 10 S CA -0.597 57.623 58.200 0.034 0.000 0.863 10 S CB 2.032 65.252 63.200 0.034 0.000 1.121 10 S HN 0.153 nan 8.310 nan 0.000 0.479 11 V N 2.373 122.306 119.914 0.032 0.000 2.852 11 V HA 0.719 4.840 4.120 0.002 0.000 0.300 11 V C -1.405 174.709 176.094 0.033 0.000 1.205 11 V CA -0.260 62.051 62.300 0.018 0.000 0.940 11 V CB 2.006 33.823 31.823 -0.010 0.000 1.047 11 V HN 0.985 nan 8.190 nan 0.000 0.429 12 S N 4.876 120.596 115.700 0.033 0.000 2.501 12 S HA 0.918 5.389 4.470 0.002 0.000 0.301 12 S C -0.917 173.701 174.600 0.029 0.000 1.096 12 S CA -0.640 57.593 58.200 0.055 0.000 1.063 12 S CB 1.839 65.085 63.200 0.076 0.000 1.042 12 S HN 0.925 nan 8.310 nan 0.000 0.494 13 E N 1.756 121.972 120.200 0.027 0.000 2.381 13 E HA 0.420 4.771 4.350 0.002 0.000 0.286 13 E C -3.021 173.572 176.600 -0.013 0.000 0.960 13 E CA -1.571 54.827 56.400 -0.003 0.000 0.793 13 E CB 1.772 31.451 29.700 -0.034 0.000 1.225 13 E HN 0.294 nan 8.360 nan 0.000 0.420 14 P HA 0.117 nan 4.420 nan 0.000 0.274 14 P C -0.272 176.998 177.300 -0.050 0.000 1.256 14 P CA -0.452 62.625 63.100 -0.038 0.000 0.795 14 P CB 0.583 32.265 31.700 -0.030 0.000 1.038 15 V N 0.834 120.713 119.914 -0.058 0.000 2.585 15 V HA 0.290 4.412 4.120 0.002 0.000 0.296 15 V C 1.784 177.847 176.094 -0.052 0.000 1.035 15 V CA 1.992 64.258 62.300 -0.056 0.000 1.084 15 V CB -0.467 31.322 31.823 -0.055 0.000 0.953 15 V HN 1.100 nan 8.190 nan 0.000 0.483 16 G N 3.942 112.708 108.800 -0.058 0.000 2.345 16 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 16 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 16 G C 0.729 175.588 174.900 -0.067 0.000 1.058 16 G CA 0.065 45.131 45.100 -0.057 0.000 0.632 16 G HN 1.430 nan 8.290 nan 0.000 0.508 17 G N 0.618 109.380 108.800 -0.063 0.000 2.562 17 G HA2 0.503 4.464 3.960 0.002 0.000 0.233 17 G HA3 0.503 4.464 3.960 0.002 0.000 0.233 17 G C 0.450 175.295 174.900 -0.091 0.000 1.266 17 G CA 1.584 46.645 45.100 -0.066 0.000 0.852 17 G HN 1.594 nan 8.290 nan 0.000 0.581 18 T N -1.314 113.184 114.554 -0.094 0.000 2.823 18 T HA 0.590 4.941 4.350 0.002 0.000 0.279 18 T C -0.281 174.341 174.700 -0.130 0.000 0.998 18 T CA -0.766 61.260 62.100 -0.124 0.000 0.994 18 T CB 1.538 70.333 68.868 -0.120 0.000 0.960 18 T HN 0.490 nan 8.240 nan 0.000 0.448 19 V N 3.627 123.435 119.914 -0.176 0.000 2.667 19 V HA 0.772 4.893 4.120 0.002 0.000 0.308 19 V C 0.366 176.337 176.094 -0.205 0.000 1.048 19 V CA -0.967 61.224 62.300 -0.183 0.000 0.928 19 V CB 1.858 33.554 31.823 -0.211 0.000 1.004 19 V HN 1.168 nan 8.190 nan 0.000 0.444 20 T N 1.145 115.598 114.554 -0.169 0.000 2.930 20 T HA 0.755 5.106 4.350 0.002 0.000 0.313 20 T C -0.920 173.698 174.700 -0.136 0.000 1.019 20 T CA -0.344 61.659 62.100 -0.162 0.000 1.004 20 T CB 0.658 69.459 68.868 -0.111 0.000 0.987 20 T HN 0.289 nan 8.240 nan 0.000 0.456 21 I N 2.600 123.052 120.570 -0.197 0.000 2.377 21 I HA 0.538 4.709 4.170 0.002 0.000 0.293 21 I C 0.181 176.324 176.117 0.042 0.000 0.987 21 I CA -0.740 60.511 61.300 -0.082 0.000 1.185 21 I CB 1.549 39.516 38.000 -0.054 0.000 1.341 21 I HN 0.458 nan 8.210 nan 0.000 0.455 22 K N 5.409 125.917 120.400 0.180 0.000 2.221 22 K HA 0.590 4.911 4.320 0.002 0.000 0.258 22 K C -1.804 175.004 176.600 0.347 0.000 0.944 22 K CA -0.336 56.105 56.287 0.255 0.000 0.823 22 K CB 1.739 34.320 32.500 0.135 0.000 1.113 22 K HN 0.727 nan 8.250 nan 0.000 0.431 23 c N 3.354 122.200 118.600 0.409 0.000 2.369 23 c HA 0.320 4.891 4.570 0.002 0.000 0.322 23 c C -0.504 173.748 174.090 0.269 0.000 1.258 23 c CA -0.634 55.868 56.329 0.289 0.000 1.487 23 c CB 1.086 43.689 42.510 0.154 0.000 2.165 23 c HN 0.801 nan 8.230 nan 0.000 0.483 24 Q N 2.652 122.556 119.800 0.173 0.000 2.425 24 Q HA 0.610 4.951 4.340 0.002 0.000 0.254 24 Q C -0.178 175.889 176.000 0.111 0.000 1.032 24 Q CA -0.032 55.855 55.803 0.139 0.000 0.798 24 Q CB 1.016 29.808 28.738 0.090 0.000 1.210 24 Q HN 0.860 nan 8.270 nan 0.000 0.491 25 A N 2.823 125.736 122.820 0.155 0.000 2.511 25 A HA 0.222 4.544 4.320 0.002 0.000 0.242 25 A C 0.950 178.548 177.584 0.022 0.000 1.069 25 A CA 0.537 52.626 52.037 0.087 0.000 0.763 25 A CB 0.435 19.552 19.000 0.194 0.000 1.001 25 A HN 0.857 nan 8.150 nan 0.000 0.498 26 S N 1.189 116.864 115.700 -0.043 0.000 2.528 26 S HA 0.132 4.603 4.470 0.002 0.000 0.219 26 S C 0.756 175.307 174.600 -0.082 0.000 0.985 26 S CA 1.076 59.247 58.200 -0.049 0.000 0.914 26 S CB -0.197 62.971 63.200 -0.052 0.000 0.776 26 S HN 0.817 nan 8.310 nan 0.000 0.526 27 Q N -0.741 118.967 119.800 -0.153 0.000 2.893 27 Q HA 0.442 4.783 4.340 0.002 0.000 0.331 27 Q C 1.097 177.051 176.000 -0.077 0.000 0.893 27 Q CA 0.107 55.813 55.803 -0.161 0.000 0.783 27 Q CB 1.173 29.664 28.738 -0.411 0.000 1.440 27 Q HN 0.210 nan 8.270 nan 0.000 0.508 28 S N 0.490 116.215 115.700 0.041 0.000 2.490 28 S HA -0.247 4.224 4.470 0.002 0.000 0.243 28 S C 0.568 175.270 174.600 0.170 0.000 1.052 28 S CA 1.517 59.804 58.200 0.144 0.000 1.254 28 S CB -0.850 62.493 63.200 0.238 0.000 1.191 28 S HN 0.660 nan 8.310 nan 0.000 0.422 29 I N 1.419 122.153 120.570 0.273 0.000 8.240 29 I HA -0.225 3.946 4.170 0.002 0.000 0.126 29 I C 0.936 177.174 176.117 0.202 0.000 1.791 29 I CA 0.093 61.580 61.300 0.313 0.000 2.143 29 I CB -1.471 36.625 38.000 0.160 0.000 3.682 29 I HN 0.473 nan 8.210 nan 0.000 0.201 30 S N 3.339 119.032 115.700 -0.011 0.000 2.303 30 S HA 0.016 4.487 4.470 0.002 0.000 0.170 30 S C 1.239 175.849 174.600 0.018 0.000 1.226 30 S CA 0.833 58.976 58.200 -0.095 0.000 1.750 30 S CB 0.019 63.005 63.200 -0.358 0.000 0.714 30 S HN 0.731 nan 8.310 nan 0.000 0.383 31 S N 0.262 115.904 115.700 -0.097 0.000 2.614 31 S HA 0.186 4.657 4.470 0.002 0.000 0.230 31 S C -0.045 174.667 174.600 0.186 0.000 0.952 31 S CA -0.364 57.864 58.200 0.046 0.000 0.949 31 S CB -0.377 62.826 63.200 0.005 0.000 0.786 31 S HN 0.466 nan 8.310 nan 0.000 0.478 32 W N 2.140 123.460 121.300 0.033 0.000 3.227 32 W HA 0.286 4.947 4.660 0.002 0.000 0.353 32 W C -0.006 176.455 176.519 -0.097 0.000 1.155 32 W CA -0.466 56.894 57.345 0.025 0.000 1.783 32 W CB -0.157 29.350 29.460 0.078 0.000 0.899 32 W HN 0.212 nan 8.180 nan 0.000 0.750 33 L N 0.918 122.195 121.223 0.090 0.000 2.431 33 L HA 0.502 4.843 4.340 0.002 0.000 0.266 33 L C -0.359 176.450 176.870 -0.102 0.000 0.978 33 L CA -0.307 54.431 54.840 -0.169 0.000 0.822 33 L CB 1.750 43.486 42.059 -0.539 0.000 1.310 33 L HN -0.212 nan 8.230 nan 0.000 0.409 34 S N 1.604 117.178 115.700 -0.210 0.000 2.549 34 S HA 0.670 5.141 4.470 0.002 0.000 0.280 34 S C -1.704 172.615 174.600 -0.469 0.000 1.109 34 S CA -0.695 57.375 58.200 -0.217 0.000 0.905 34 S CB 1.064 64.205 63.200 -0.098 0.000 1.081 34 S HN 0.552 nan 8.310 nan 0.000 0.477 35 W N 1.173 122.267 121.300 -0.344 0.000 2.529 35 W HA 0.667 5.328 4.660 0.002 0.000 0.321 35 W C -1.262 174.970 176.519 -0.477 0.000 1.047 35 W CA -0.520 56.693 57.345 -0.220 0.000 1.216 35 W CB 1.124 30.589 29.460 0.008 0.000 1.357 35 W HN 0.658 nan 8.180 nan 0.000 0.489 36 Y N 1.308 121.882 120.300 0.457 0.000 2.425 36 Y HA 0.322 4.874 4.550 0.002 0.000 0.344 36 Y C -0.042 175.971 175.900 0.189 0.000 0.969 36 Y CA -1.427 56.836 58.100 0.271 0.000 1.052 36 Y CB 1.847 40.429 38.460 0.203 0.000 1.215 36 Y HN 0.301 nan 8.280 nan 0.000 0.451 37 Q N 3.368 123.213 119.800 0.075 0.000 2.271 37 Q HA 0.326 4.667 4.340 0.002 0.000 0.258 37 Q C -1.278 174.636 176.000 -0.144 0.000 0.936 37 Q CA -0.739 54.836 55.803 -0.380 0.000 0.909 37 Q CB 1.585 30.067 28.738 -0.427 0.000 1.253 37 Q HN 0.815 nan 8.270 nan 0.000 0.440 38 Q N 4.270 123.983 119.800 -0.145 0.000 2.397 38 Q HA 0.287 4.628 4.340 0.002 0.000 0.260 38 Q C -1.372 174.607 176.000 -0.035 0.000 1.002 38 Q CA -0.425 55.361 55.803 -0.029 0.000 0.716 38 Q CB 1.236 30.013 28.738 0.065 0.000 1.258 38 Q HN 0.556 nan 8.270 nan 0.000 0.477 39 K N 3.652 124.028 120.400 -0.040 0.000 2.202 39 K HA 0.312 4.633 4.320 0.002 0.000 0.264 39 K C -2.221 174.377 176.600 -0.003 0.000 1.010 39 K CA -1.462 54.814 56.287 -0.018 0.000 0.940 39 K CB 0.537 33.027 32.500 -0.016 0.000 0.983 39 K HN 0.445 nan 8.250 nan 0.000 0.475 40 P HA -0.031 nan 4.420 nan 0.000 0.268 40 P C -0.034 177.266 177.300 -0.000 0.000 1.205 40 P CA 0.201 63.308 63.100 0.012 0.000 0.771 40 P CB 0.467 32.181 31.700 0.023 0.000 0.858 41 G N 1.533 110.330 108.800 -0.005 0.000 2.372 41 G HA2 -0.239 3.722 3.960 0.002 0.000 0.297 41 G HA3 -0.239 3.722 3.960 0.002 0.000 0.297 41 G C -0.265 174.624 174.900 -0.019 0.000 1.005 41 G CA 0.107 45.199 45.100 -0.013 0.000 1.173 41 G HN 0.765 nan 8.290 nan 0.000 0.511 42 Q N -0.677 119.107 119.800 -0.027 0.000 2.479 42 Q HA 0.391 4.732 4.340 0.002 0.000 0.276 42 Q C -2.756 173.215 176.000 -0.048 0.000 0.989 42 Q CA -1.594 54.190 55.803 -0.032 0.000 0.864 42 Q CB 2.936 31.660 28.738 -0.024 0.000 1.444 42 Q HN 0.241 nan 8.270 nan 0.000 0.388 43 P HA 0.305 nan 4.420 nan 0.000 0.279 43 P C -2.598 174.661 177.300 -0.069 0.000 1.239 43 P CA -1.258 61.796 63.100 -0.076 0.000 0.789 43 P CB -0.031 31.629 31.700 -0.067 0.000 0.933 44 P HA 0.056 nan 4.420 nan 0.000 0.267 44 P C -0.058 177.258 177.300 0.026 0.000 1.195 44 P CA 0.433 63.500 63.100 -0.055 0.000 0.773 44 P CB 0.349 31.948 31.700 -0.168 0.000 0.837 45 K N 2.454 122.916 120.400 0.104 0.000 2.292 45 K HA 0.360 4.681 4.320 0.002 0.000 0.257 45 K C -0.766 175.993 176.600 0.264 0.000 0.940 45 K CA -1.026 55.335 56.287 0.122 0.000 0.811 45 K CB 1.127 33.640 32.500 0.021 0.000 1.120 45 K HN 0.406 nan 8.250 nan 0.000 0.428 46 L N 5.547 126.946 121.223 0.294 0.000 2.367 46 L HA 0.134 4.475 4.340 0.002 0.000 0.275 46 L C 0.461 177.349 176.870 0.029 0.000 1.129 46 L CA 0.250 55.197 54.840 0.179 0.000 0.839 46 L CB 0.411 42.607 42.059 0.228 0.000 1.133 46 L HN 0.736 nan 8.230 nan 0.000 0.453 47 L N 5.288 126.483 121.223 -0.045 0.000 2.453 47 L HA 0.326 4.667 4.340 0.002 0.000 0.190 47 L C -0.082 176.809 176.870 0.035 0.000 1.093 47 L CA -0.168 54.631 54.840 -0.068 0.000 0.834 47 L CB -0.014 41.961 42.059 -0.140 0.000 1.090 47 L HN 0.414 nan 8.230 nan 0.000 0.489 48 I N 0.423 121.038 120.570 0.074 0.000 2.465 48 I HA 0.305 4.476 4.170 0.002 0.000 0.291 48 I C -0.922 175.249 176.117 0.089 0.000 1.014 48 I CA -0.672 60.679 61.300 0.085 0.000 1.093 48 I CB 1.491 39.610 38.000 0.197 0.000 1.267 48 I HN 0.079 nan 8.210 nan 0.000 0.431 49 Y N 2.253 122.589 120.300 0.060 0.000 2.630 49 Y HA 0.532 5.083 4.550 0.002 0.000 0.337 49 Y C 0.191 176.149 175.900 0.097 0.000 1.051 49 Y CA -1.362 56.769 58.100 0.053 0.000 1.121 49 Y CB 0.611 39.107 38.460 0.059 0.000 1.299 49 Y HN 0.556 nan 8.280 nan 0.000 0.498 50 D N 1.133 121.693 120.400 0.268 0.000 2.692 50 D HA -0.303 4.338 4.640 0.002 0.000 0.233 50 D C 1.293 177.638 176.300 0.076 0.000 1.172 50 D CA 1.595 55.712 54.000 0.194 0.000 0.636 50 D CB -1.060 39.902 40.800 0.270 0.000 1.028 50 D HN 1.312 nan 8.370 nan 0.000 0.419 51 A N -1.045 121.836 122.820 0.102 0.000 4.411 51 A HA -0.411 3.910 4.320 0.002 0.000 0.252 51 A C 1.762 179.448 177.584 0.169 0.000 0.659 51 A CA 3.141 55.288 52.037 0.182 0.000 1.147 51 A CB -1.739 17.424 19.000 0.272 0.000 1.142 51 A HN 1.203 nan 8.150 nan 0.000 0.682 52 S N -1.270 114.444 115.700 0.023 0.000 2.817 52 S HA 0.267 4.738 4.470 0.002 0.000 0.262 52 S C -0.176 174.354 174.600 -0.116 0.000 1.051 52 S CA 0.169 58.362 58.200 -0.012 0.000 1.185 52 S CB -0.283 62.922 63.200 0.009 0.000 1.152 52 S HN 0.845 nan 8.310 nan 0.000 0.653 53 N N 2.786 121.295 118.700 -0.319 0.000 2.362 53 N HA 0.539 5.280 4.740 0.002 0.000 0.298 53 N C -0.986 174.243 175.510 -0.469 0.000 1.048 53 N CA -0.761 52.027 53.050 -0.437 0.000 0.858 53 N CB 2.179 40.288 38.487 -0.630 0.000 1.218 53 N HN 0.246 nan 8.380 nan 0.000 0.488 54 L N -0.624 120.523 121.223 -0.128 0.000 2.326 54 L HA 0.696 5.037 4.340 0.002 0.000 0.278 54 L C 0.647 177.644 176.870 0.212 0.000 1.092 54 L CA -0.801 54.058 54.840 0.032 0.000 0.810 54 L CB 0.203 42.304 42.059 0.069 0.000 1.153 54 L HN 0.601 nan 8.230 nan 0.000 0.439 55 A N 2.454 125.434 122.820 0.267 0.000 2.429 55 A HA 0.444 4.765 4.320 0.002 0.000 0.242 55 A C 0.719 178.388 177.584 0.142 0.000 1.088 55 A CA -0.170 52.021 52.037 0.258 0.000 0.784 55 A CB -0.211 18.889 19.000 0.165 0.000 1.038 55 A HN 0.880 nan 8.150 nan 0.000 0.501 56 S N -0.667 115.094 115.700 0.101 0.000 2.576 56 S HA 0.475 4.946 4.470 0.002 0.000 0.276 56 S C 1.472 176.101 174.600 0.048 0.000 1.339 56 S CA 0.797 59.039 58.200 0.069 0.000 1.039 56 S CB 0.808 64.039 63.200 0.052 0.000 0.902 56 S HN 2.141 nan 8.310 nan 0.000 0.516 57 G N 1.459 110.286 108.800 0.044 0.000 2.383 57 G HA2 -0.276 3.685 3.960 0.002 0.000 0.229 57 G HA3 -0.276 3.685 3.960 0.002 0.000 0.229 57 G C 0.155 175.076 174.900 0.035 0.000 1.089 57 G CA -0.020 45.100 45.100 0.034 0.000 0.640 57 G HN 0.884 nan 8.290 nan 0.000 0.510 58 V N 4.463 124.392 119.914 0.024 0.000 2.557 58 V HA 0.366 4.487 4.120 0.002 0.000 0.301 58 V C -0.827 175.322 176.094 0.091 0.000 1.026 58 V CA -0.265 62.034 62.300 -0.001 0.000 1.137 58 V CB 0.521 32.303 31.823 -0.068 0.000 0.917 58 V HN 0.480 nan 8.190 nan 0.000 0.484 59 P HA 0.178 nan 4.420 nan 0.000 0.277 59 P C 0.970 178.420 177.300 0.250 0.000 1.240 59 P CA -0.261 62.963 63.100 0.207 0.000 0.798 59 P CB 1.082 32.917 31.700 0.224 0.000 0.979 60 S N 3.362 119.142 115.700 0.134 0.000 2.400 60 S HA -0.299 4.172 4.470 0.002 0.000 0.234 60 S C 1.682 176.314 174.600 0.054 0.000 1.049 60 S CA 1.575 59.826 58.200 0.084 0.000 1.039 60 S CB -1.126 62.100 63.200 0.043 0.000 0.856 60 S HN 0.681 nan 8.310 nan 0.000 0.465 61 R N 0.441 120.947 120.500 0.011 0.000 2.303 61 R HA 0.041 4.382 4.340 0.002 0.000 0.225 61 R C -0.373 175.752 176.300 -0.292 0.000 1.114 61 R CA 0.642 56.650 56.100 -0.153 0.000 1.007 61 R CB -0.726 29.437 30.300 -0.228 0.000 0.861 61 R HN 0.434 nan 8.270 nan 0.000 0.471 62 F N 1.512 121.443 119.950 -0.032 0.000 2.411 62 F HA 0.413 4.941 4.527 0.002 0.000 0.355 62 F C 0.124 175.881 175.800 -0.071 0.000 1.117 62 F CA -0.666 57.304 58.000 -0.051 0.000 1.139 62 F CB 1.454 40.452 39.000 -0.002 0.000 1.120 62 F HN -0.116 nan 8.300 nan 0.000 0.493 63 M N 2.609 122.209 119.600 -0.000 0.000 2.327 63 M HA 0.563 5.044 4.480 0.002 0.000 0.298 63 M C -0.138 176.102 176.300 -0.100 0.000 1.065 63 M CA -0.277 54.996 55.300 -0.045 0.000 0.916 63 M CB 2.434 34.989 32.600 -0.075 0.000 1.630 63 M HN 0.637 nan 8.290 nan 0.000 0.442 64 G N 0.769 109.539 108.800 -0.049 0.000 2.448 64 G HA2 0.845 4.806 3.960 0.002 0.000 0.324 64 G HA3 0.845 4.806 3.960 0.002 0.000 0.324 64 G C -1.200 173.729 174.900 0.048 0.000 1.203 64 G CA -0.395 44.697 45.100 -0.013 0.000 0.954 64 G HN 0.792 nan 8.290 nan 0.000 0.480 65 S N -0.502 115.274 115.700 0.127 0.000 2.636 65 S HA 0.897 5.368 4.470 0.002 0.000 0.266 65 S C -0.576 174.150 174.600 0.210 0.000 1.147 65 S CA 0.059 58.332 58.200 0.122 0.000 0.815 65 S CB 1.528 64.749 63.200 0.035 0.000 1.119 65 S HN 2.306 nan 8.310 nan 0.000 0.470 66 G N 0.046 108.892 108.800 0.076 0.000 2.473 66 G HA2 0.516 4.477 3.960 0.002 0.000 0.298 66 G HA3 0.516 4.477 3.960 0.002 0.000 0.298 66 G C -1.440 173.318 174.900 -0.236 0.000 1.575 66 G CA -0.460 44.544 45.100 -0.160 0.000 0.846 66 G HN 0.969 nan 8.290 nan 0.000 0.585 67 S N 0.653 116.150 115.700 -0.338 0.000 2.269 67 S HA 0.535 5.006 4.470 0.002 0.000 0.194 67 S C 1.288 175.737 174.600 -0.251 0.000 1.547 67 S CA 0.676 58.746 58.200 -0.217 0.000 1.186 67 S CB 0.599 63.722 63.200 -0.127 0.000 1.069 67 S HN 2.327 nan 8.310 nan 0.000 0.473 68 G N 2.711 111.371 108.800 -0.233 0.000 3.246 68 G HA2 -0.365 3.596 3.960 0.002 0.000 0.227 68 G HA3 -0.365 3.596 3.960 0.002 0.000 0.227 68 G C 0.960 175.791 174.900 -0.114 0.000 1.291 68 G CA 1.353 46.380 45.100 -0.123 0.000 0.900 68 G HN 0.621 nan 8.290 nan 0.000 0.538 69 T N 0.853 115.299 114.554 -0.179 0.000 3.087 69 T HA 0.334 4.685 4.350 0.002 0.000 0.283 69 T C -0.131 174.517 174.700 -0.086 0.000 0.956 69 T CA 0.722 62.798 62.100 -0.039 0.000 0.894 69 T CB 0.144 69.022 68.868 0.016 0.000 1.160 69 T HN 0.468 nan 8.240 nan 0.000 0.532 70 E N 1.276 121.282 120.200 -0.324 0.000 2.165 70 E HA 0.370 4.721 4.350 0.002 0.000 0.266 70 E C -1.675 174.695 176.600 -0.382 0.000 0.889 70 E CA -0.508 55.782 56.400 -0.183 0.000 0.756 70 E CB 1.786 31.427 29.700 -0.098 0.000 1.131 70 E HN 0.394 nan 8.360 nan 0.000 0.411 71 Y N 0.401 120.798 120.300 0.162 0.000 2.409 71 Y HA 0.318 4.869 4.550 0.002 0.000 0.343 71 Y C 0.470 176.592 175.900 0.370 0.000 0.973 71 Y CA -0.876 57.383 58.100 0.266 0.000 1.064 71 Y CB 2.260 40.894 38.460 0.291 0.000 1.207 71 Y HN 0.300 nan 8.280 nan 0.000 0.452 72 T N 1.508 116.288 114.554 0.376 0.000 2.841 72 T HA 0.559 4.910 4.350 0.002 0.000 0.285 72 T C -1.444 173.108 174.700 -0.246 0.000 0.991 72 T CA -0.777 61.383 62.100 0.100 0.000 0.966 72 T CB 1.121 69.992 68.868 0.005 0.000 0.962 72 T HN 0.447 nan 8.240 nan 0.000 0.438 73 L N 3.710 124.460 121.223 -0.789 0.000 2.275 73 L HA 0.668 5.009 4.340 0.002 0.000 0.288 73 L C -0.257 176.293 176.870 -0.532 0.000 1.046 73 L CA 0.176 54.398 54.840 -1.030 0.000 0.805 73 L CB 1.336 42.317 42.059 -1.796 0.000 1.193 73 L HN 0.918 nan 8.230 nan 0.000 0.426 74 T N 6.711 121.041 114.554 -0.373 0.000 3.064 74 T HA 0.458 4.809 4.350 0.002 0.000 0.367 74 T C -0.162 174.359 174.700 -0.299 0.000 1.202 74 T CA -0.158 61.776 62.100 -0.278 0.000 1.133 74 T CB -0.257 68.495 68.868 -0.192 0.000 1.074 74 T HN 0.373 nan 8.240 nan 0.000 0.519 75 I N 2.802 123.143 120.570 -0.383 0.000 2.363 75 I HA 0.224 4.395 4.170 0.002 0.000 0.292 75 I C 1.518 177.415 176.117 -0.365 0.000 1.075 75 I CA -0.161 60.819 61.300 -0.534 0.000 1.333 75 I CB 0.597 38.188 38.000 -0.682 0.000 1.415 75 I HN 0.572 nan 8.210 nan 0.000 0.502 76 S N 5.287 120.794 115.700 -0.321 0.000 2.272 76 S HA 0.106 4.577 4.470 0.002 0.000 0.161 76 S C 1.385 175.870 174.600 -0.193 0.000 1.293 76 S CA 0.306 58.380 58.200 -0.211 0.000 2.027 76 S CB -0.918 62.187 63.200 -0.158 0.000 0.565 76 S HN 0.733 nan 8.310 nan 0.000 0.364 77 G N 2.744 111.450 108.800 -0.157 0.000 2.789 77 G HA2 0.397 4.359 3.960 0.002 0.000 0.281 77 G HA3 0.397 4.359 3.960 0.002 0.000 0.281 77 G C 0.257 175.076 174.900 -0.136 0.000 0.708 77 G CA 0.050 45.077 45.100 -0.122 0.000 2.067 77 G HN 1.158 nan 8.290 nan 0.000 0.554 78 V N 0.767 120.592 119.914 -0.148 0.000 2.720 78 V HA 0.225 4.347 4.120 0.002 0.000 0.307 78 V C -0.004 176.043 176.094 -0.078 0.000 1.071 78 V CA -0.169 62.050 62.300 -0.134 0.000 1.199 78 V CB 0.552 32.298 31.823 -0.129 0.000 0.900 78 V HN 0.626 nan 8.190 nan 0.000 0.494 79 Q N 3.089 122.860 119.800 -0.048 0.000 2.359 79 Q HA 0.477 4.818 4.340 0.002 0.000 0.275 79 Q C 0.766 176.763 176.000 -0.004 0.000 1.082 79 Q CA -0.999 54.792 55.803 -0.019 0.000 0.849 79 Q CB 2.239 30.978 28.738 0.001 0.000 1.377 79 Q HN 0.766 nan 8.270 nan 0.000 0.452 80 R N 0.929 121.421 120.500 -0.013 0.000 2.103 80 R HA -0.224 4.117 4.340 0.002 0.000 0.242 80 R C 2.003 178.306 176.300 0.005 0.000 1.142 80 R CA 2.239 58.327 56.100 -0.021 0.000 0.960 80 R CB 0.077 30.353 30.300 -0.040 0.000 0.858 80 R HN 0.668 nan 8.270 nan 0.000 0.439 81 E N 0.665 120.883 120.200 0.030 0.000 2.058 81 E HA -0.243 4.108 4.350 0.002 0.000 0.194 81 E C 1.038 177.700 176.600 0.103 0.000 0.997 81 E CA 1.528 57.961 56.400 0.055 0.000 0.801 81 E CB -0.644 29.096 29.700 0.067 0.000 0.746 81 E HN 0.380 nan 8.360 nan 0.000 0.450 82 D N 2.074 122.567 120.400 0.156 0.000 2.362 82 D HA -0.084 4.557 4.640 0.002 0.000 0.215 82 D C 0.474 176.945 176.300 0.285 0.000 0.978 82 D CA 1.196 55.364 54.000 0.280 0.000 0.921 82 D CB -0.456 40.492 40.800 0.248 0.000 0.895 82 D HN 0.309 nan 8.370 nan 0.000 0.494 83 A N 0.487 123.402 122.820 0.158 0.000 2.496 83 A HA 0.451 4.772 4.320 0.002 0.000 0.278 83 A C 0.519 178.186 177.584 0.139 0.000 1.137 83 A CA 0.586 52.705 52.037 0.137 0.000 0.805 83 A CB -0.159 18.873 19.000 0.053 0.000 1.077 83 A HN 0.264 nan 8.150 nan 0.000 0.513 84 A N 1.916 124.856 122.820 0.200 0.000 2.456 84 A HA 0.709 5.030 4.320 0.002 0.000 0.294 84 A C -0.142 177.524 177.584 0.137 0.000 1.057 84 A CA 0.150 52.241 52.037 0.091 0.000 0.623 84 A CB -0.091 18.871 19.000 -0.064 0.000 1.338 84 A HN 1.816 nan 8.150 nan 0.000 0.464 85 T N -0.662 113.908 114.554 0.028 0.000 2.909 85 T HA 0.695 5.046 4.350 0.002 0.000 0.286 85 T C -1.197 173.468 174.700 -0.059 0.000 1.002 85 T CA 0.019 62.148 62.100 0.047 0.000 1.074 85 T CB 0.281 69.144 68.868 -0.008 0.000 0.984 85 T HN 0.599 nan 8.240 nan 0.000 0.495 86 Y N 2.009 122.287 120.300 -0.037 0.000 2.425 86 Y HA 0.596 5.147 4.550 0.002 0.000 0.344 86 Y C -0.733 175.194 175.900 0.045 0.000 0.969 86 Y CA -0.893 57.292 58.100 0.141 0.000 1.052 86 Y CB 1.812 40.401 38.460 0.215 0.000 1.215 86 Y HN 0.673 nan 8.280 nan 0.000 0.451 87 Y N 1.128 121.701 120.300 0.456 0.000 2.536 87 Y HA 0.617 5.168 4.550 0.002 0.000 0.347 87 Y C -0.200 175.914 175.900 0.357 0.000 1.000 87 Y CA -1.305 57.016 58.100 0.369 0.000 1.051 87 Y CB 1.777 40.374 38.460 0.229 0.000 1.259 87 Y HN 0.739 nan 8.280 nan 0.000 0.468 88 c N 2.053 120.778 118.600 0.209 0.000 2.456 88 c HA 0.888 5.459 4.570 0.002 0.000 0.325 88 c C -1.134 172.926 174.090 -0.048 0.000 1.217 88 c CA -1.030 55.071 56.329 -0.380 0.000 1.687 88 c CB 0.621 42.369 42.510 -1.270 0.000 2.270 88 c HN 0.823 nan 8.230 nan 0.000 0.499 89 L N 3.517 124.647 121.223 -0.156 0.000 2.349 89 L HA 0.844 5.185 4.340 0.002 0.000 0.278 89 L C 0.072 176.768 176.870 -0.290 0.000 0.996 89 L CA 0.107 54.798 54.840 -0.248 0.000 0.825 89 L CB 1.361 43.322 42.059 -0.164 0.000 1.243 89 L HN 1.162 nan 8.230 nan 0.000 0.412 90 G N 2.555 111.179 108.800 -0.294 0.000 2.461 90 G HA2 0.711 4.672 3.960 0.002 0.000 0.323 90 G HA3 0.711 4.672 3.960 0.002 0.000 0.323 90 G C -0.267 174.542 174.900 -0.152 0.000 1.229 90 G CA -0.136 44.828 45.100 -0.228 0.000 0.941 90 G HN 1.278 nan 8.290 nan 0.000 0.477 91 G N -0.069 108.708 108.800 -0.039 0.000 2.466 91 G HA2 0.205 4.166 3.960 0.002 0.000 0.316 91 G HA3 0.205 4.166 3.960 0.002 0.000 0.316 91 G C -1.540 173.143 174.900 -0.361 0.000 1.270 91 G CA -0.491 44.611 45.100 0.003 0.000 0.982 91 G HN 1.261 nan 8.290 nan 0.000 0.506 92 Y N 0.838 120.769 120.300 -0.614 0.000 2.462 92 Y HA 0.617 5.168 4.550 0.002 0.000 0.346 92 Y C -1.645 174.014 175.900 -0.402 0.000 0.976 92 Y CA -1.757 55.867 58.100 -0.794 0.000 1.044 92 Y CB 2.469 40.239 38.460 -1.150 0.000 1.230 92 Y HN 0.305 nan 8.280 nan 0.000 0.455 93 P HA -0.111 nan 4.420 nan 0.000 0.216 93 P C 0.352 177.517 177.300 -0.224 0.000 1.150 93 P CA 1.861 64.721 63.100 -0.399 0.000 0.837 93 P CB 0.065 31.493 31.700 -0.452 0.000 0.786 94 A N -0.830 121.903 122.820 -0.144 0.000 2.190 94 A HA 0.397 4.718 4.320 0.002 0.000 0.226 94 A C 1.016 178.574 177.584 -0.043 0.000 1.402 94 A CA 0.569 52.602 52.037 -0.006 0.000 1.288 94 A CB -1.900 17.194 19.000 0.157 0.000 0.833 94 A HN 0.305 nan 8.150 nan 0.000 0.564 95 A N -0.438 122.319 122.820 -0.104 0.000 5.920 95 A HA -0.244 4.077 4.320 0.002 0.000 0.295 95 A C 1.922 179.287 177.584 -0.365 0.000 1.933 95 A CA 1.663 53.604 52.037 -0.160 0.000 0.728 95 A CB -1.880 17.061 19.000 -0.097 0.000 1.235 95 A HN 1.922 nan 8.150 nan 0.000 0.386 96 S N -1.283 114.142 115.700 -0.459 0.000 2.481 96 S HA 0.015 4.486 4.470 0.002 0.000 0.231 96 S C 1.157 175.699 174.600 -0.098 0.000 0.996 96 S CA 1.867 59.938 58.200 -0.216 0.000 0.942 96 S CB -0.565 62.548 63.200 -0.146 0.000 0.768 96 S HN 1.693 nan 8.310 nan 0.000 0.520 97 Y N -0.791 119.520 120.300 0.018 0.000 2.531 97 Y HA 0.694 5.245 4.550 0.002 0.000 0.249 97 Y C 1.027 176.913 175.900 -0.023 0.000 1.168 97 Y CA -0.507 57.597 58.100 0.006 0.000 1.226 97 Y CB -0.655 37.818 38.460 0.023 0.000 1.177 97 Y HN 0.411 nan 8.280 nan 0.000 0.527 98 R N 0.391 120.948 120.500 0.094 0.000 3.840 98 R HA -0.239 4.102 4.340 0.002 0.000 0.475 98 R C -0.144 176.195 176.300 0.065 0.000 0.241 98 R CA 1.489 57.601 56.100 0.020 0.000 1.492 98 R CB -2.279 28.012 30.300 -0.014 0.000 1.021 98 R HN 0.680 nan 8.270 nan 0.000 0.556 99 T N -0.472 114.042 114.554 -0.068 0.000 2.841 99 T HA 0.833 5.184 4.350 0.002 0.000 0.283 99 T C -0.435 174.159 174.700 -0.177 0.000 1.000 99 T CA 0.638 62.647 62.100 -0.153 0.000 0.977 99 T CB 1.075 69.771 68.868 -0.286 0.000 0.979 99 T HN 2.113 nan 8.240 nan 0.000 0.446 100 A N 3.747 126.444 122.820 -0.205 0.000 2.469 100 A HA 0.854 5.175 4.320 0.002 0.000 0.299 100 A C -1.373 176.057 177.584 -0.256 0.000 1.098 100 A CA -0.736 51.197 52.037 -0.172 0.000 0.737 100 A CB 1.099 20.062 19.000 -0.061 0.000 1.312 100 A HN 0.782 nan 8.150 nan 0.000 0.414 101 F N 0.489 120.423 119.950 -0.027 0.000 2.397 101 F HA 0.473 5.001 4.527 0.002 0.000 0.331 101 F C 1.735 177.565 175.800 0.050 0.000 1.090 101 F CA 0.614 58.617 58.000 0.005 0.000 1.065 101 F CB 2.045 41.042 39.000 -0.006 0.000 1.184 101 F HN 0.758 nan 8.300 nan 0.000 0.499 102 G N 1.016 110.039 108.800 0.371 0.000 2.446 102 G HA2 0.126 4.088 3.960 0.002 0.000 0.217 102 G HA3 0.126 4.088 3.960 0.002 0.000 0.217 102 G C 1.277 176.317 174.900 0.233 0.000 1.168 102 G CA 0.773 46.014 45.100 0.235 0.000 0.771 102 G HN 1.335 nan 8.290 nan 0.000 0.551 103 G N -2.036 106.969 108.800 0.342 0.000 2.168 103 G HA2 0.396 4.357 3.960 0.002 0.000 0.197 103 G HA3 0.396 4.357 3.960 0.002 0.000 0.197 103 G C 0.879 175.818 174.900 0.065 0.000 0.997 103 G CA 0.502 45.744 45.100 0.237 0.000 0.658 103 G HN 2.223 nan 8.290 nan 0.000 0.513 104 G N -2.040 106.629 108.800 -0.218 0.000 2.712 104 G HA2 0.470 4.432 3.960 0.002 0.000 0.686 104 G HA3 0.470 4.432 3.960 0.002 0.000 0.686 104 G C -0.216 174.579 174.900 -0.175 0.000 1.321 104 G CA 0.802 45.564 45.100 -0.564 0.000 0.813 104 G HN 2.274 nan 8.290 nan 0.000 0.599 105 T N 0.884 115.357 114.554 -0.136 0.000 3.755 105 T HA 0.444 4.795 4.350 0.002 0.000 0.327 105 T C -0.333 174.407 174.700 0.067 0.000 0.801 105 T CA -0.130 61.978 62.100 0.012 0.000 1.026 105 T CB 0.372 69.284 68.868 0.073 0.000 1.040 105 T HN 0.658 nan 8.240 nan 0.000 0.470 106 E N 2.847 123.080 120.200 0.054 0.000 2.299 106 E HA 0.251 4.602 4.350 0.002 0.000 0.272 106 E C -0.300 176.373 176.600 0.120 0.000 1.043 106 E CA -0.473 55.985 56.400 0.097 0.000 0.895 106 E CB 1.019 30.765 29.700 0.076 0.000 1.011 106 E HN 0.422 nan 8.360 nan 0.000 0.432 107 L N 3.493 124.823 121.223 0.178 0.000 2.265 107 L HA 0.216 4.557 4.340 0.002 0.000 0.289 107 L C -0.368 176.583 176.870 0.134 0.000 1.033 107 L CA -0.146 54.775 54.840 0.135 0.000 0.814 107 L CB 1.210 43.346 42.059 0.129 0.000 1.203 107 L HN 0.432 nan 8.230 nan 0.000 0.423 108 E N 4.612 124.882 120.200 0.117 0.000 2.115 108 E HA 0.326 4.677 4.350 0.002 0.000 0.282 108 E C -0.759 175.909 176.600 0.113 0.000 0.987 108 E CA -0.701 55.791 56.400 0.153 0.000 0.797 108 E CB 0.829 30.641 29.700 0.187 0.000 1.086 108 E HN 0.673 nan 8.360 nan 0.000 0.397 109 I N 5.138 125.755 120.570 0.078 0.000 2.575 109 I HA 0.135 4.306 4.170 0.002 0.000 0.285 109 I C -0.051 176.049 176.117 -0.028 0.000 1.085 109 I CA 0.139 61.442 61.300 0.006 0.000 1.403 109 I CB 0.922 38.901 38.000 -0.034 0.000 1.409 109 I HN 0.547 nan 8.210 nan 0.000 0.557 110 I N 6.973 127.506 120.570 -0.061 0.000 2.339 110 I HA 0.450 4.622 4.170 0.002 0.000 0.290 110 I C 0.060 176.027 176.117 -0.251 0.000 0.994 110 I CA -0.677 60.559 61.300 -0.107 0.000 1.191 110 I CB 0.793 38.836 38.000 0.071 0.000 1.343 110 I HN 0.633 nan 8.210 nan 0.000 0.458 111 R N 2.716 122.877 120.500 -0.565 0.000 2.950 111 R HA 0.633 4.975 4.340 0.002 0.000 0.253 111 R C -0.026 176.146 176.300 -0.213 0.000 1.168 111 R CA -0.759 55.102 56.100 -0.397 0.000 1.014 111 R CB 0.831 30.862 30.300 -0.449 0.000 1.228 111 R HN 0.521 nan 8.270 nan 0.000 0.487 112 T N -1.009 113.504 114.554 -0.068 0.000 2.724 112 T HA 0.065 4.416 4.350 0.002 0.000 0.324 112 T C 0.395 175.209 174.700 0.189 0.000 1.071 112 T CA -0.565 61.569 62.100 0.056 0.000 1.061 112 T CB 0.734 69.624 68.868 0.037 0.000 0.990 112 T HN 0.370 nan 8.240 nan 0.000 0.543 113 V N 1.309 121.342 119.914 0.198 0.000 2.924 113 V HA 0.605 4.726 4.120 0.002 0.000 0.305 113 V C 0.390 176.629 176.094 0.241 0.000 1.073 113 V CA 0.341 62.792 62.300 0.252 0.000 1.098 113 V CB 0.554 32.461 31.823 0.140 0.000 1.000 113 V HN 1.356 nan 8.190 nan 0.000 0.484 114 A N 4.946 127.963 122.820 0.328 0.000 2.488 114 A HA 0.855 5.176 4.320 0.002 0.000 0.298 114 A C -0.441 177.358 177.584 0.358 0.000 1.044 114 A CA -0.155 52.056 52.037 0.290 0.000 0.693 114 A CB 1.548 20.709 19.000 0.269 0.000 1.272 114 A HN 1.676 nan 8.150 nan 0.000 0.402 115 A N 3.666 126.630 122.820 0.238 0.000 2.320 115 A HA 0.719 5.040 4.320 0.002 0.000 0.287 115 A C -2.396 175.242 177.584 0.089 0.000 1.181 115 A CA -1.508 50.644 52.037 0.191 0.000 0.831 115 A CB -0.254 18.815 19.000 0.114 0.000 1.102 115 A HN 0.546 nan 8.150 nan 0.000 0.513 116 P HA 0.113 nan 4.420 nan 0.000 0.270 116 P C -0.430 176.787 177.300 -0.138 0.000 1.242 116 P CA 0.112 63.102 63.100 -0.184 0.000 0.768 116 P CB 0.667 31.964 31.700 -0.670 0.000 0.820 117 S N 2.616 118.287 115.700 -0.050 0.000 2.443 117 S HA 0.170 4.641 4.470 0.002 0.000 0.284 117 S C 0.550 174.960 174.600 -0.317 0.000 1.206 117 S CA -0.475 57.627 58.200 -0.163 0.000 1.074 117 S CB -0.069 63.136 63.200 0.009 0.000 0.963 117 S HN 0.221 nan 8.310 nan 0.000 0.501 118 V N 5.414 125.050 119.914 -0.463 0.000 2.432 118 V HA 0.473 4.594 4.120 0.002 0.000 0.275 118 V C -0.428 175.296 176.094 -0.618 0.000 1.043 118 V CA -0.363 61.700 62.300 -0.394 0.000 0.925 118 V CB 0.113 31.773 31.823 -0.272 0.000 0.985 118 V HN 0.691 nan 8.190 nan 0.000 0.466 119 F N 4.787 124.652 119.950 -0.143 0.000 2.551 119 F HA 0.722 5.250 4.527 0.002 0.000 0.316 119 F C -0.257 175.293 175.800 -0.418 0.000 1.089 119 F CA -0.803 57.027 58.000 -0.284 0.000 0.915 119 F CB 2.024 40.867 39.000 -0.261 0.000 1.186 119 F HN 0.342 nan 8.300 nan 0.000 0.456 120 I N 2.345 122.678 120.570 -0.395 0.000 2.569 120 I HA 0.658 4.829 4.170 0.002 0.000 0.296 120 I C -1.838 173.896 176.117 -0.638 0.000 1.028 120 I CA -0.804 60.318 61.300 -0.296 0.000 1.082 120 I CB 1.191 39.219 38.000 0.047 0.000 1.264 120 I HN 0.355 nan 8.210 nan 0.000 0.429 121 F N 7.586 127.612 119.950 0.126 0.000 2.507 121 F HA 0.641 5.169 4.527 0.001 0.000 0.328 121 F C -2.368 173.333 175.800 -0.166 0.000 1.136 121 F CA -2.066 55.921 58.000 -0.022 0.000 0.930 121 F CB 1.493 40.493 39.000 0.000 0.000 1.166 121 F HN 0.267 nan 8.300 nan 0.000 0.436 122 P HA 0.376 nan 4.420 nan 0.000 0.284 122 P C -2.749 174.411 177.300 -0.234 0.000 1.258 122 P CA -2.166 60.630 63.100 -0.508 0.000 0.824 122 P CB 0.477 31.603 31.700 -0.957 0.000 1.038 123 P HA 0.074 nan 4.420 nan 0.000 0.267 123 P C 0.119 177.323 177.300 -0.159 0.000 1.209 123 P CA 0.163 63.100 63.100 -0.271 0.000 0.763 123 P CB -0.022 31.357 31.700 -0.536 0.000 0.816 124 S N 1.441 117.072 115.700 -0.115 0.000 2.584 124 S HA 0.037 4.508 4.470 0.002 0.000 0.270 124 S C 0.674 175.246 174.600 -0.046 0.000 1.346 124 S CA -0.253 57.908 58.200 -0.065 0.000 1.018 124 S CB 0.368 63.531 63.200 -0.062 0.000 0.899 124 S HN 0.400 nan 8.310 nan 0.000 0.542 125 D N 1.524 121.915 120.400 -0.015 0.000 2.106 125 D HA -0.229 4.412 4.640 0.002 0.000 0.191 125 D C 2.006 178.300 176.300 -0.009 0.000 0.997 125 D CA 1.572 55.574 54.000 0.003 0.000 0.834 125 D CB -0.246 40.560 40.800 0.010 0.000 0.956 125 D HN 0.833 nan 8.370 nan 0.000 0.448 126 E N 1.141 121.329 120.200 -0.020 0.000 2.110 126 E HA -0.301 4.050 4.350 0.002 0.000 0.193 126 E C 2.057 178.637 176.600 -0.034 0.000 0.988 126 E CA 1.071 57.456 56.400 -0.024 0.000 0.804 126 E CB -0.533 29.151 29.700 -0.027 0.000 0.745 126 E HN 0.459 nan 8.360 nan 0.000 0.458 127 Q N -0.150 119.619 119.800 -0.051 0.000 2.123 127 Q HA -0.070 4.271 4.340 0.002 0.000 0.199 127 Q C 2.202 178.161 176.000 -0.069 0.000 0.966 127 Q CA 0.501 56.262 55.803 -0.070 0.000 0.845 127 Q CB 0.160 28.837 28.738 -0.102 0.000 0.907 127 Q HN 0.221 nan 8.270 nan 0.000 0.439 128 L N 0.709 121.898 121.223 -0.056 0.000 2.027 128 L HA -0.089 4.252 4.340 0.002 0.000 0.206 128 L C 0.875 177.744 176.870 -0.002 0.000 1.074 128 L CA 1.610 56.434 54.840 -0.027 0.000 0.745 128 L CB -0.624 41.449 42.059 0.025 0.000 0.898 128 L HN -0.011 nan 8.230 nan 0.000 0.433 129 K N 0.008 120.409 120.400 0.000 0.000 2.449 129 K HA 0.034 4.355 4.320 0.002 0.000 0.237 129 K C 0.836 177.432 176.600 -0.006 0.000 1.265 129 K CA 0.466 56.756 56.287 0.004 0.000 1.193 129 K CB -0.220 32.283 32.500 0.006 0.000 1.515 129 K HN 0.399 nan 8.250 nan 0.000 0.259 130 S N -2.044 113.651 115.700 -0.008 0.000 3.299 130 S HA 0.177 4.648 4.470 0.002 0.000 0.213 130 S C 1.219 175.812 174.600 -0.010 0.000 0.997 130 S CA 0.059 58.251 58.200 -0.013 0.000 1.189 130 S CB 0.175 63.360 63.200 -0.024 0.000 1.106 130 S HN 0.449 nan 8.310 nan 0.000 0.403 131 G N 1.188 109.981 108.800 -0.011 0.000 2.234 131 G HA2 0.108 4.069 3.960 0.002 0.000 0.153 131 G HA3 0.108 4.069 3.960 0.002 0.000 0.153 131 G C 0.001 174.892 174.900 -0.016 0.000 1.013 131 G CA 0.416 45.513 45.100 -0.005 0.000 0.712 131 G HN 1.630 nan 8.290 nan 0.000 0.491 132 T N -1.813 112.716 114.554 -0.042 0.000 2.912 132 T HA 0.864 5.215 4.350 0.002 0.000 0.299 132 T C -0.470 174.151 174.700 -0.131 0.000 1.052 132 T CA 0.117 62.175 62.100 -0.071 0.000 0.996 132 T CB 2.420 71.247 68.868 -0.067 0.000 1.070 132 T HN 1.695 nan 8.240 nan 0.000 0.465 133 A N 1.729 124.437 122.820 -0.188 0.000 2.330 133 A HA 0.769 5.090 4.320 0.002 0.000 0.313 133 A C -0.193 177.202 177.584 -0.315 0.000 1.124 133 A CA -0.815 51.013 52.037 -0.348 0.000 0.774 133 A CB 1.328 19.974 19.000 -0.590 0.000 1.198 133 A HN 0.778 nan 8.150 nan 0.000 0.465 134 S N 1.329 116.849 115.700 -0.300 0.000 2.640 134 S HA 0.521 4.992 4.470 0.002 0.000 0.320 134 S C -0.268 174.187 174.600 -0.242 0.000 1.097 134 S CA -0.501 57.553 58.200 -0.242 0.000 1.092 134 S CB 1.112 64.219 63.200 -0.156 0.000 0.988 134 S HN 0.833 nan 8.310 nan 0.000 0.470 135 V N 2.470 122.200 119.914 -0.306 0.000 2.439 135 V HA 0.659 4.780 4.120 0.002 0.000 0.282 135 V C -0.035 176.043 176.094 -0.027 0.000 1.039 135 V CA -0.764 61.403 62.300 -0.223 0.000 0.913 135 V CB 1.232 32.838 31.823 -0.361 0.000 0.983 135 V HN 0.512 nan 8.190 nan 0.000 0.460 136 V N 3.881 123.941 119.914 0.244 0.000 2.448 136 V HA 0.399 4.520 4.120 0.002 0.000 0.295 136 V C -0.332 176.082 176.094 0.533 0.000 1.025 136 V CA -0.312 62.235 62.300 0.412 0.000 0.859 136 V CB 1.807 33.812 31.823 0.304 0.000 0.988 136 V HN 1.113 nan 8.190 nan 0.000 0.431 137 c N 7.156 126.055 118.600 0.497 0.000 2.319 137 c HA 0.631 5.202 4.570 0.002 0.000 0.323 137 c C -0.485 173.720 174.090 0.192 0.000 1.277 137 c CA -0.691 55.770 56.329 0.219 0.000 1.517 137 c CB 0.392 42.835 42.510 -0.111 0.000 2.206 137 c HN 0.820 nan 8.230 nan 0.000 0.486 138 L N 6.161 127.502 121.223 0.197 0.000 2.334 138 L HA 0.722 5.063 4.340 0.002 0.000 0.276 138 L C -1.427 175.529 176.870 0.143 0.000 1.014 138 L CA -0.469 54.513 54.840 0.237 0.000 0.815 138 L CB 1.749 44.060 42.059 0.420 0.000 1.268 138 L HN 0.667 nan 8.230 nan 0.000 0.428 139 L N 4.612 125.891 121.223 0.093 0.000 2.470 139 L HA 0.366 4.707 4.340 0.002 0.000 0.253 139 L C -0.153 176.792 176.870 0.125 0.000 1.163 139 L CA -0.105 54.698 54.840 -0.061 0.000 0.932 139 L CB 1.024 42.842 42.059 -0.403 0.000 1.213 139 L HN 0.602 nan 8.230 nan 0.000 0.485 140 N N 1.608 120.456 118.700 0.246 0.000 2.508 140 N HA 0.167 4.908 4.740 0.002 0.000 0.264 140 N C -0.100 175.604 175.510 0.323 0.000 1.216 140 N CA -0.070 53.161 53.050 0.301 0.000 0.943 140 N CB 0.472 39.155 38.487 0.327 0.000 1.113 140 N HN 0.368 nan 8.380 nan 0.000 0.447 141 N N 1.617 120.511 118.700 0.324 0.000 2.631 141 N HA -0.241 4.500 4.740 0.002 0.000 0.303 141 N C -1.616 174.103 175.510 0.349 0.000 1.241 141 N CA 1.166 54.376 53.050 0.267 0.000 0.725 141 N CB -1.133 37.453 38.487 0.164 0.000 0.989 141 N HN 0.492 nan 8.380 nan 0.000 0.548 142 F N 0.010 120.026 119.950 0.109 0.000 2.608 142 F HA 0.677 5.205 4.527 0.002 0.000 0.309 142 F C -1.443 174.517 175.800 0.266 0.000 1.103 142 F CA -1.428 56.626 58.000 0.090 0.000 0.954 142 F CB 1.134 40.019 39.000 -0.192 0.000 1.267 142 F HN 0.134 nan 8.300 nan 0.000 0.444 143 Y N 4.834 125.258 120.300 0.205 0.000 2.406 143 Y HA 0.685 5.236 4.550 0.002 0.000 0.340 143 Y C -2.727 173.389 175.900 0.361 0.000 0.975 143 Y CA -2.227 55.990 58.100 0.194 0.000 1.056 143 Y CB 2.706 41.247 38.460 0.135 0.000 1.210 143 Y HN 0.556 nan 8.280 nan 0.000 0.448 144 P HA 0.168 nan 4.420 nan 0.000 0.297 144 P C -0.085 176.993 177.300 -0.371 0.000 1.303 144 P CA -0.051 62.513 63.100 -0.893 0.000 0.753 144 P CB 1.135 32.443 31.700 -0.653 0.000 1.281 145 R N -0.918 119.246 120.500 -0.561 0.000 2.240 145 R HA 0.001 4.342 4.340 0.002 0.000 0.203 145 R C 0.093 176.304 176.300 -0.149 0.000 1.011 145 R CA 0.482 56.177 56.100 -0.675 0.000 1.007 145 R CB -0.076 29.635 30.300 -0.981 0.000 0.911 145 R HN 0.470 nan 8.270 nan 0.000 0.468 146 E N 0.337 120.506 120.200 -0.051 0.000 2.324 146 E HA 0.355 4.707 4.350 0.002 0.000 0.271 146 E C -0.921 175.793 176.600 0.191 0.000 1.028 146 E CA 0.209 56.627 56.400 0.030 0.000 0.890 146 E CB 1.596 31.276 29.700 -0.033 0.000 1.004 146 E HN 0.324 nan 8.360 nan 0.000 0.431 147 A N 3.126 126.019 122.820 0.123 0.000 2.567 147 A HA 0.633 4.954 4.320 0.002 0.000 0.291 147 A C -1.385 176.206 177.584 0.012 0.000 1.048 147 A CA -0.884 51.206 52.037 0.089 0.000 0.661 147 A CB 1.401 20.428 19.000 0.046 0.000 1.288 147 A HN 0.411 nan 8.150 nan 0.000 0.424 148 K N 0.475 120.859 120.400 -0.028 0.000 2.464 148 K HA 0.714 5.035 4.320 0.002 0.000 0.253 148 K C -1.875 174.668 176.600 -0.095 0.000 0.933 148 K CA -0.530 55.730 56.287 -0.045 0.000 0.801 148 K CB 2.392 34.873 32.500 -0.032 0.000 1.271 148 K HN 0.569 nan 8.250 nan 0.000 0.430 149 V N 4.180 124.026 119.914 -0.113 0.000 2.444 149 V HA 0.319 4.440 4.120 0.002 0.000 0.294 149 V C -0.737 175.230 176.094 -0.211 0.000 1.022 149 V CA -0.806 61.366 62.300 -0.213 0.000 0.850 149 V CB 1.681 33.347 31.823 -0.261 0.000 0.992 149 V HN 0.717 nan 8.190 nan 0.000 0.426 150 Q N 3.272 122.923 119.800 -0.247 0.000 2.293 150 Q HA 0.382 4.723 4.340 0.002 0.000 0.261 150 Q C -1.412 174.461 176.000 -0.212 0.000 0.960 150 Q CA -0.340 55.375 55.803 -0.147 0.000 0.882 150 Q CB 2.751 31.441 28.738 -0.080 0.000 1.275 150 Q HN 0.735 nan 8.270 nan 0.000 0.445 151 W N 2.487 123.795 121.300 0.013 0.000 2.294 151 W HA 0.342 5.003 4.660 0.002 0.000 0.314 151 W C 0.132 176.664 176.519 0.021 0.000 1.044 151 W CA -0.530 56.831 57.345 0.027 0.000 1.284 151 W CB 1.180 30.661 29.460 0.035 0.000 1.231 151 W HN 0.202 nan 8.180 nan 0.000 0.419 152 K N 2.925 123.494 120.400 0.283 0.000 2.316 152 K HA 0.396 4.717 4.320 0.002 0.000 0.267 152 K C -0.798 175.889 176.600 0.145 0.000 1.025 152 K CA -0.630 55.746 56.287 0.149 0.000 0.896 152 K CB 1.518 34.052 32.500 0.057 0.000 1.124 152 K HN 0.151 nan 8.250 nan 0.000 0.451 153 V N 4.749 124.704 119.914 0.069 0.000 2.304 153 V HA 0.032 4.153 4.120 0.002 0.000 0.262 153 V C -0.422 175.558 176.094 -0.190 0.000 1.061 153 V CA -0.384 61.874 62.300 -0.069 0.000 0.872 153 V CB 0.501 32.268 31.823 -0.094 0.000 1.077 153 V HN 0.872 nan 8.190 nan 0.000 0.480 154 D N 4.564 124.843 120.400 -0.202 0.000 2.705 154 D HA -0.198 4.443 4.640 0.002 0.000 0.240 154 D C 0.732 176.997 176.300 -0.057 0.000 1.137 154 D CA 1.029 54.959 54.000 -0.117 0.000 0.677 154 D CB -1.132 39.660 40.800 -0.014 0.000 1.049 154 D HN 0.871 nan 8.370 nan 0.000 0.427 155 N N -2.694 115.977 118.700 -0.048 0.000 2.753 155 N HA -0.227 4.514 4.740 0.002 0.000 0.251 155 N C -0.216 175.286 175.510 -0.012 0.000 1.097 155 N CA 1.397 54.433 53.050 -0.024 0.000 0.786 155 N CB -1.045 37.427 38.487 -0.025 0.000 1.137 155 N HN 0.644 nan 8.380 nan 0.000 0.566 156 A N 0.179 122.989 122.820 -0.017 0.000 2.287 156 A HA 0.656 4.977 4.320 0.002 0.000 0.317 156 A C 0.303 177.893 177.584 0.011 0.000 1.220 156 A CA -0.594 51.438 52.037 -0.009 0.000 0.835 156 A CB 0.696 19.683 19.000 -0.023 0.000 1.180 156 A HN 0.227 nan 8.150 nan 0.000 0.500 157 L N 2.232 123.472 121.223 0.027 0.000 2.485 157 L HA 0.138 4.479 4.340 0.002 0.000 0.275 157 L C 0.348 177.257 176.870 0.066 0.000 1.207 157 L CA 0.079 54.952 54.840 0.055 0.000 0.855 157 L CB 0.446 42.531 42.059 0.043 0.000 1.114 157 L HN 0.637 nan 8.230 nan 0.000 0.485 158 Q N 1.011 120.881 119.800 0.117 0.000 2.377 158 Q HA 0.425 4.766 4.340 0.002 0.000 0.271 158 Q C 0.033 176.110 176.000 0.129 0.000 1.077 158 Q CA -0.209 55.661 55.803 0.111 0.000 0.820 158 Q CB 2.288 31.094 28.738 0.114 0.000 1.347 158 Q HN 0.811 nan 8.270 nan 0.000 0.444 159 S N -0.525 115.227 115.700 0.086 0.000 3.889 159 S HA 0.151 4.622 4.470 0.002 0.000 0.185 159 S C 1.503 176.142 174.600 0.065 0.000 0.937 159 S CA 0.483 58.731 58.200 0.081 0.000 0.985 159 S CB -0.696 62.538 63.200 0.056 0.000 1.299 159 S HN 0.628 nan 8.310 nan 0.000 0.673 160 G N 3.652 112.476 108.800 0.040 0.000 2.450 160 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 160 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 160 G C 1.254 176.163 174.900 0.015 0.000 1.130 160 G CA 1.174 46.290 45.100 0.027 0.000 0.760 160 G HN 0.741 nan 8.290 nan 0.000 0.557 161 N N 0.167 118.867 118.700 0.000 0.000 2.515 161 N HA 0.022 4.763 4.740 0.002 0.000 0.191 161 N C 0.541 176.015 175.510 -0.060 0.000 1.182 161 N CA 0.432 53.459 53.050 -0.038 0.000 0.879 161 N CB 0.141 38.591 38.487 -0.061 0.000 0.984 161 N HN 0.207 nan 8.380 nan 0.000 0.453 162 S N -0.395 115.310 115.700 0.008 0.000 2.638 162 S HA 0.459 4.931 4.470 0.002 0.000 0.298 162 S C -1.057 173.593 174.600 0.083 0.000 1.111 162 S CA -0.523 57.718 58.200 0.069 0.000 1.027 162 S CB 1.583 64.933 63.200 0.250 0.000 1.064 162 S HN 0.327 nan 8.310 nan 0.000 0.525 163 Q N 1.177 121.046 119.800 0.115 0.000 2.327 163 Q HA 0.339 4.681 4.340 0.002 0.000 0.265 163 Q C -1.806 174.268 176.000 0.124 0.000 0.993 163 Q CA -0.467 55.393 55.803 0.094 0.000 0.885 163 Q CB 1.965 30.736 28.738 0.054 0.000 1.379 163 Q HN 0.738 nan 8.270 nan 0.000 0.408 164 E N 0.578 120.840 120.200 0.103 0.000 2.263 164 E HA 0.695 5.046 4.350 0.002 0.000 0.264 164 E C -1.328 175.323 176.600 0.086 0.000 0.923 164 E CA -0.711 55.752 56.400 0.104 0.000 0.802 164 E CB 2.392 32.146 29.700 0.091 0.000 1.228 164 E HN 0.261 nan 8.360 nan 0.000 0.417 165 S N 1.149 116.905 115.700 0.094 0.000 2.614 165 S HA 0.394 4.865 4.470 0.002 0.000 0.275 165 S C -1.728 172.937 174.600 0.109 0.000 1.161 165 S CA -0.644 57.608 58.200 0.088 0.000 0.969 165 S CB 1.544 64.791 63.200 0.078 0.000 1.059 165 S HN 0.261 nan 8.310 nan 0.000 0.482 166 V N 5.009 124.988 119.914 0.110 0.000 2.628 166 V HA 0.782 4.904 4.120 0.002 0.000 0.306 166 V C 0.634 176.818 176.094 0.150 0.000 1.045 166 V CA -0.037 62.351 62.300 0.146 0.000 0.905 166 V CB 1.876 33.777 31.823 0.130 0.000 0.997 166 V HN 1.113 nan 8.190 nan 0.000 0.436 167 T N 3.366 118.027 114.554 0.179 0.000 2.732 167 T HA 0.397 4.748 4.350 0.002 0.000 0.287 167 T C 0.164 174.973 174.700 0.181 0.000 0.993 167 T CA -0.372 61.813 62.100 0.142 0.000 0.966 167 T CB 0.783 69.715 68.868 0.107 0.000 1.047 167 T HN 0.700 nan 8.240 nan 0.000 0.527 168 E N 0.172 120.429 120.200 0.096 0.000 2.280 168 E HA 0.183 4.534 4.350 0.002 0.000 0.261 168 E C -0.027 176.491 176.600 -0.138 0.000 1.088 168 E CA -0.540 55.903 56.400 0.071 0.000 0.915 168 E CB 0.936 30.663 29.700 0.045 0.000 1.141 168 E HN 0.695 nan 8.360 nan 0.000 0.433 169 Q N 1.256 120.875 119.800 -0.301 0.000 2.337 169 Q HA -0.043 4.299 4.340 0.002 0.000 0.270 169 Q C -0.267 175.552 176.000 -0.303 0.000 1.002 169 Q CA -0.121 55.312 55.803 -0.617 0.000 0.888 169 Q CB 0.660 29.108 28.738 -0.484 0.000 1.222 169 Q HN 0.312 nan 8.270 nan 0.000 0.400 170 D N 0.907 121.130 120.400 -0.295 0.000 2.443 170 D HA -0.064 4.577 4.640 0.002 0.000 0.239 170 D C 0.517 176.750 176.300 -0.111 0.000 1.136 170 D CA 0.365 54.273 54.000 -0.154 0.000 0.879 170 D CB 0.995 41.719 40.800 -0.126 0.000 1.195 170 D HN 0.648 nan 8.370 nan 0.000 0.443 171 S N 2.198 117.859 115.700 -0.065 0.000 2.562 171 S HA -0.060 4.411 4.470 0.002 0.000 0.221 171 S C 1.023 175.604 174.600 -0.031 0.000 0.975 171 S CA 0.423 58.601 58.200 -0.037 0.000 0.918 171 S CB 0.015 63.205 63.200 -0.017 0.000 0.772 171 S HN 0.646 nan 8.310 nan 0.000 0.531 172 K N -0.783 119.592 120.400 -0.041 0.000 2.562 172 K HA 0.361 4.683 4.320 0.002 0.000 0.218 172 K C -0.283 176.292 176.600 -0.042 0.000 1.374 172 K CA -0.065 56.203 56.287 -0.033 0.000 0.996 172 K CB 0.550 33.039 32.500 -0.019 0.000 1.127 172 K HN 0.046 nan 8.250 nan 0.000 0.603 173 D N 0.725 121.091 120.400 -0.057 0.000 2.556 173 D HA 0.107 4.749 4.640 0.002 0.000 0.237 173 D C -0.374 175.870 176.300 -0.093 0.000 1.296 173 D CA -0.100 53.866 54.000 -0.056 0.000 0.807 173 D CB 1.023 41.806 40.800 -0.028 0.000 1.084 173 D HN -0.007 nan 8.370 nan 0.000 0.510 174 S N 0.965 116.586 115.700 -0.132 0.000 3.205 174 S HA -0.209 4.262 4.470 0.002 0.000 0.399 174 S C 0.963 175.439 174.600 -0.208 0.000 1.028 174 S CA 1.239 59.322 58.200 -0.195 0.000 1.112 174 S CB -1.256 61.813 63.200 -0.219 0.000 0.878 174 S HN 0.582 nan 8.310 nan 0.000 0.487 175 T N -1.490 112.962 114.554 -0.171 0.000 2.729 175 T HA 0.644 4.995 4.350 0.002 0.000 0.298 175 T C 0.143 174.621 174.700 -0.371 0.000 1.013 175 T CA -0.311 61.722 62.100 -0.112 0.000 0.957 175 T CB 0.568 69.428 68.868 -0.014 0.000 1.130 175 T HN 0.263 nan 8.240 nan 0.000 0.526 176 Y N -1.575 118.575 120.300 -0.250 0.000 2.889 176 Y HA 0.615 5.166 4.550 0.002 0.000 0.317 176 Y C -0.297 175.549 175.900 -0.090 0.000 1.414 176 Y CA -1.030 56.871 58.100 -0.331 0.000 1.091 176 Y CB 2.169 40.194 38.460 -0.724 0.000 1.358 176 Y HN 0.785 nan 8.280 nan 0.000 0.487 177 S N 1.001 116.909 115.700 0.346 0.000 2.586 177 S HA 0.442 4.914 4.470 0.002 0.000 0.296 177 S C -1.938 172.917 174.600 0.425 0.000 1.120 177 S CA -0.590 57.902 58.200 0.488 0.000 0.927 177 S CB 1.469 64.830 63.200 0.269 0.000 1.114 177 S HN 0.539 nan 8.310 nan 0.000 0.453 178 L N 2.147 123.596 121.223 0.376 0.000 2.313 178 L HA 0.928 5.269 4.340 0.002 0.000 0.268 178 L C -0.417 176.547 176.870 0.156 0.000 1.010 178 L CA -0.149 54.823 54.840 0.220 0.000 0.814 178 L CB 1.977 44.132 42.059 0.160 0.000 1.304 178 L HN 0.680 nan 8.230 nan 0.000 0.441 179 S N 1.601 117.384 115.700 0.139 0.000 2.776 179 S HA 0.488 4.959 4.470 0.002 0.000 0.284 179 S C -1.108 173.590 174.600 0.163 0.000 1.160 179 S CA -0.472 57.819 58.200 0.151 0.000 1.051 179 S CB 1.266 64.547 63.200 0.134 0.000 1.037 179 S HN 0.636 nan 8.310 nan 0.000 0.485 180 S N 3.145 118.974 115.700 0.215 0.000 2.489 180 S HA 0.724 5.195 4.470 0.002 0.000 0.291 180 S C -0.643 174.218 174.600 0.435 0.000 1.151 180 S CA -0.265 58.128 58.200 0.321 0.000 1.082 180 S CB 0.936 64.321 63.200 0.309 0.000 1.019 180 S HN 0.780 nan 8.310 nan 0.000 0.492 181 T N 5.208 119.945 114.554 0.304 0.000 2.864 181 T HA 0.372 4.723 4.350 0.002 0.000 0.299 181 T C -0.947 173.702 174.700 -0.086 0.000 1.011 181 T CA -0.396 61.770 62.100 0.110 0.000 0.975 181 T CB 0.833 69.732 68.868 0.052 0.000 0.962 181 T HN 0.444 nan 8.240 nan 0.000 0.448 182 L N 4.358 125.304 121.223 -0.461 0.000 2.257 182 L HA 0.556 4.897 4.340 0.002 0.000 0.290 182 L C -0.218 176.392 176.870 -0.433 0.000 1.044 182 L CA 0.282 54.703 54.840 -0.700 0.000 0.810 182 L CB 0.773 41.921 42.059 -1.518 0.000 1.193 182 L HN 0.615 nan 8.230 nan 0.000 0.425 183 T N 6.065 120.457 114.554 -0.270 0.000 2.809 183 T HA 0.692 5.043 4.350 0.002 0.000 0.284 183 T C -0.571 174.043 174.700 -0.142 0.000 0.992 183 T CA -0.464 61.521 62.100 -0.192 0.000 0.957 183 T CB 1.134 69.924 68.868 -0.129 0.000 0.942 183 T HN 0.458 nan 8.240 nan 0.000 0.439 184 L N 1.785 122.930 121.223 -0.130 0.000 2.568 184 L HA 0.561 4.902 4.340 0.002 0.000 0.257 184 L C 0.328 177.171 176.870 -0.045 0.000 1.024 184 L CA -1.042 53.759 54.840 -0.065 0.000 0.854 184 L CB 2.431 44.470 42.059 -0.033 0.000 1.460 184 L HN 0.814 nan 8.230 nan 0.000 0.409 185 S N 0.235 115.933 115.700 -0.003 0.000 2.572 185 S HA 0.011 4.482 4.470 0.002 0.000 0.267 185 S C 0.912 175.547 174.600 0.057 0.000 1.361 185 S CA 0.055 58.263 58.200 0.014 0.000 1.009 185 S CB 0.832 64.047 63.200 0.025 0.000 0.888 185 S HN 0.780 nan 8.310 nan 0.000 0.553 186 K N 0.954 121.389 120.400 0.059 0.000 2.152 186 K HA -0.162 4.159 4.320 0.002 0.000 0.206 186 K C 2.210 178.907 176.600 0.162 0.000 1.048 186 K CA 1.319 57.677 56.287 0.119 0.000 0.933 186 K CB -0.886 31.659 32.500 0.076 0.000 0.721 186 K HN 0.756 nan 8.250 nan 0.000 0.447 187 A N 1.642 124.528 122.820 0.109 0.000 1.851 187 A HA -0.226 4.096 4.320 0.002 0.000 0.216 187 A C 1.606 179.267 177.584 0.129 0.000 1.195 187 A CA 2.257 54.352 52.037 0.096 0.000 0.622 187 A CB -0.837 18.203 19.000 0.066 0.000 0.831 187 A HN 0.472 nan 8.150 nan 0.000 0.444 188 D N -2.467 118.022 120.400 0.149 0.000 2.264 188 D HA -0.097 4.544 4.640 0.002 0.000 0.208 188 D C 1.543 178.032 176.300 0.316 0.000 0.966 188 D CA 1.073 55.194 54.000 0.201 0.000 0.864 188 D CB -0.166 40.725 40.800 0.151 0.000 0.933 188 D HN 0.597 nan 8.370 nan 0.000 0.499 189 Y N 1.489 121.881 120.300 0.153 0.000 2.286 189 Y HA -0.078 4.472 4.550 0.001 0.000 0.293 189 Y C 1.792 177.843 175.900 0.252 0.000 1.124 189 Y CA 0.983 59.208 58.100 0.208 0.000 1.178 189 Y CB 0.219 38.728 38.460 0.081 0.000 1.010 189 Y HN -0.177 nan 8.280 nan 0.000 0.536 190 E N 0.559 120.824 120.200 0.108 0.000 2.106 190 E HA -0.150 4.201 4.350 0.002 0.000 0.192 190 E C 1.920 178.492 176.600 -0.046 0.000 0.984 190 E CA 1.025 57.419 56.400 -0.009 0.000 0.806 190 E CB -0.301 29.419 29.700 0.034 0.000 0.750 190 E HN 0.469 nan 8.360 nan 0.000 0.458 191 K N -0.004 120.394 120.400 -0.002 0.000 2.360 191 K HA -0.102 4.220 4.320 0.002 0.000 0.201 191 K C 0.007 176.310 176.600 -0.494 0.000 1.046 191 K CA 0.858 57.042 56.287 -0.172 0.000 0.940 191 K CB -0.073 32.372 32.500 -0.092 0.000 0.748 191 K HN 0.230 nan 8.250 nan 0.000 0.465 192 H N -1.739 117.261 119.070 -0.117 0.000 2.806 192 H HA 0.204 4.761 4.556 0.002 0.000 0.367 192 H C 0.189 175.275 175.328 -0.403 0.000 1.136 192 H CA -0.710 55.175 56.048 -0.272 0.000 1.178 192 H CB 2.065 31.614 29.762 -0.355 0.000 1.718 192 H HN -0.242 nan 8.280 nan 0.000 0.540 193 K N 1.212 121.441 120.400 -0.285 0.000 2.214 193 K HA 0.207 4.528 4.320 0.002 0.000 0.201 193 K C -0.381 176.006 176.600 -0.356 0.000 1.049 193 K CA 0.502 56.636 56.287 -0.254 0.000 0.978 193 K CB 0.760 33.172 32.500 -0.147 0.000 0.842 193 K HN 0.298 nan 8.250 nan 0.000 0.474 194 V N 2.793 122.450 119.914 -0.428 0.000 2.311 194 V HA 0.240 4.361 4.120 0.002 0.000 0.275 194 V C -1.170 174.586 176.094 -0.563 0.000 1.022 194 V CA -0.767 61.282 62.300 -0.418 0.000 0.830 194 V CB 0.437 32.129 31.823 -0.218 0.000 1.012 194 V HN 0.089 nan 8.190 nan 0.000 0.452 195 Y N 2.995 122.989 120.300 -0.511 0.000 2.326 195 Y HA 0.722 5.273 4.550 0.001 0.000 0.337 195 Y C 0.519 176.292 175.900 -0.210 0.000 1.023 195 Y CA -0.371 57.506 58.100 -0.371 0.000 1.143 195 Y CB 1.718 39.886 38.460 -0.487 0.000 1.183 195 Y HN 0.698 nan 8.280 nan 0.000 0.485 196 A N 2.054 124.965 122.820 0.153 0.000 2.374 196 A HA 0.689 5.010 4.320 0.002 0.000 0.317 196 A C -1.405 176.260 177.584 0.135 0.000 1.094 196 A CA -0.705 51.398 52.037 0.111 0.000 0.765 196 A CB 1.176 20.186 19.000 0.016 0.000 1.268 196 A HN 0.848 nan 8.150 nan 0.000 0.438 197 c N 2.005 120.566 118.600 -0.065 0.000 2.344 197 c HA 0.613 5.185 4.570 0.002 0.000 0.326 197 c C -0.268 173.644 174.090 -0.297 0.000 1.201 197 c CA -0.431 55.655 56.329 -0.405 0.000 1.410 197 c CB -0.270 41.864 42.510 -0.627 0.000 2.070 197 c HN 0.899 nan 8.230 nan 0.000 0.445 198 E N 4.274 124.308 120.200 -0.278 0.000 2.200 198 E HA 0.527 4.878 4.350 0.002 0.000 0.283 198 E C -1.203 175.268 176.600 -0.216 0.000 1.015 198 E CA -0.187 56.098 56.400 -0.192 0.000 0.819 198 E CB 1.455 31.080 29.700 -0.125 0.000 1.081 198 E HN 0.627 nan 8.360 nan 0.000 0.397 199 V N 4.044 123.851 119.914 -0.179 0.000 2.448 199 V HA 0.268 4.389 4.120 0.002 0.000 0.295 199 V C -0.053 175.974 176.094 -0.112 0.000 1.025 199 V CA -0.643 61.552 62.300 -0.174 0.000 0.859 199 V CB 1.719 33.417 31.823 -0.208 0.000 0.988 199 V HN 0.805 nan 8.190 nan 0.000 0.431 200 T N 1.108 115.610 114.554 -0.086 0.000 2.963 200 T HA 0.617 4.968 4.350 0.002 0.000 0.343 200 T C -0.756 173.957 174.700 0.021 0.000 1.146 200 T CA -0.563 61.514 62.100 -0.038 0.000 1.016 200 T CB 0.499 69.342 68.868 -0.042 0.000 1.046 200 T HN 0.717 nan 8.240 nan 0.000 0.496 201 H N 1.237 120.256 119.070 -0.085 0.000 2.747 201 H HA 0.423 4.981 4.556 0.002 0.000 0.371 201 H C 1.052 176.365 175.328 -0.026 0.000 1.161 201 H CA -0.761 55.253 56.048 -0.056 0.000 1.167 201 H CB 2.413 32.128 29.762 -0.078 0.000 1.732 201 H HN 0.545 nan 8.280 nan 0.000 0.544 202 Q N 2.142 121.566 119.800 -0.626 0.000 2.061 202 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 202 Q C 1.496 177.327 176.000 -0.282 0.000 0.984 202 Q CA 1.850 57.399 55.803 -0.424 0.000 0.846 202 Q CB -0.383 28.094 28.738 -0.435 0.000 0.902 202 Q HN 0.952 nan 8.270 nan 0.000 0.421 203 G N 0.081 108.691 108.800 -0.315 0.000 2.679 203 G HA2 0.029 3.991 3.960 0.002 0.000 0.212 203 G HA3 0.029 3.991 3.960 0.002 0.000 0.212 203 G C 0.412 175.359 174.900 0.079 0.000 1.137 203 G CA -0.134 44.982 45.100 0.027 0.000 0.787 203 G HN 0.179 nan 8.290 nan 0.000 0.534 204 L N 1.510 122.769 121.223 0.060 0.000 2.257 204 L HA 0.197 4.538 4.340 0.002 0.000 0.290 204 L C 1.298 178.167 176.870 -0.002 0.000 1.044 204 L CA -0.533 54.330 54.840 0.038 0.000 0.810 204 L CB 1.643 43.727 42.059 0.042 0.000 1.193 204 L HN 0.077 nan 8.230 nan 0.000 0.425 205 S N 1.469 117.166 115.700 -0.004 0.000 2.351 205 S HA -0.097 4.374 4.470 0.002 0.000 0.220 205 S C 0.718 175.307 174.600 -0.019 0.000 1.035 205 S CA 1.039 59.232 58.200 -0.012 0.000 1.031 205 S CB 0.082 63.277 63.200 -0.009 0.000 0.928 205 S HN 0.658 nan 8.310 nan 0.000 0.433 206 S N 1.275 116.962 115.700 -0.021 0.000 2.513 206 S HA 0.455 4.926 4.470 0.002 0.000 0.299 206 S C -2.877 171.702 174.600 -0.034 0.000 1.087 206 S CA -1.265 56.919 58.200 -0.027 0.000 1.012 206 S CB 1.563 64.747 63.200 -0.026 0.000 1.044 206 S HN 0.000 nan 8.310 nan 0.000 0.485 207 P HA 0.044 nan 4.420 nan 0.000 0.248 207 P C -0.625 176.637 177.300 -0.064 0.000 1.254 207 P CA 0.014 63.084 63.100 -0.051 0.000 1.252 207 P CB -0.434 31.236 31.700 -0.050 0.000 1.465 208 V N 3.640 123.512 119.914 -0.071 0.000 2.557 208 V HA -0.033 4.088 4.120 0.002 0.000 0.301 208 V C 0.961 176.991 176.094 -0.106 0.000 1.026 208 V CA 0.991 63.240 62.300 -0.085 0.000 1.137 208 V CB -0.093 31.674 31.823 -0.093 0.000 0.917 208 V HN 0.399 nan 8.190 nan 0.000 0.484 209 T N 6.515 121.012 114.554 -0.095 0.000 2.792 209 T HA 0.423 4.774 4.350 0.002 0.000 0.280 209 T C -0.298 174.349 174.700 -0.088 0.000 0.990 209 T CA -0.806 61.235 62.100 -0.098 0.000 0.960 209 T CB 1.170 69.992 68.868 -0.078 0.000 0.939 209 T HN 0.458 nan 8.240 nan 0.000 0.439 210 K N 2.497 122.839 120.400 -0.097 0.000 2.292 210 K HA 0.748 5.069 4.320 0.002 0.000 0.257 210 K C -0.249 176.350 176.600 -0.002 0.000 0.940 210 K CA -0.569 55.678 56.287 -0.068 0.000 0.811 210 K CB 2.019 34.450 32.500 -0.116 0.000 1.120 210 K HN 0.835 nan 8.250 nan 0.000 0.428 211 S N 1.331 117.061 115.700 0.051 0.000 2.705 211 S HA 0.816 5.288 4.470 0.002 0.000 0.280 211 S C -0.942 173.788 174.600 0.218 0.000 1.174 211 S CA -0.896 57.373 58.200 0.116 0.000 0.823 211 S CB 1.303 64.514 63.200 0.019 0.000 1.162 211 S HN 0.470 nan 8.310 nan 0.000 0.487 212 F N -0.814 119.207 119.950 0.118 0.000 2.645 212 F HA 0.762 5.290 4.527 0.002 0.000 0.310 212 F C -1.512 174.364 175.800 0.126 0.000 1.102 212 F CA -1.045 57.026 58.000 0.118 0.000 0.952 212 F CB 1.212 40.300 39.000 0.147 0.000 1.326 212 F HN 0.548 nan 8.300 nan 0.000 0.456 213 N N 1.592 120.420 118.700 0.214 0.000 2.372 213 N HA 0.288 5.029 4.740 0.002 0.000 0.291 213 N C -1.090 174.589 175.510 0.282 0.000 1.024 213 N CA -0.805 52.299 53.050 0.091 0.000 0.873 213 N CB 2.304 40.825 38.487 0.056 0.000 1.206 213 N HN 0.696 nan 8.380 nan 0.000 0.486 214 R N 0.883 121.505 120.500 0.204 0.000 2.507 214 R HA 0.088 4.429 4.340 0.002 0.000 0.341 214 R C 1.180 177.583 176.300 0.171 0.000 0.960 214 R CA 1.389 57.645 56.100 0.260 0.000 1.032 214 R CB -0.652 29.694 30.300 0.077 0.000 0.933 214 R HN 0.940 nan 8.270 nan 0.000 0.418 215 G N 3.113 112.036 108.800 0.205 0.000 2.579 215 G HA2 -0.318 3.643 3.960 0.002 0.000 0.222 215 G HA3 -0.318 3.643 3.960 0.002 0.000 0.222 215 G C -0.286 174.683 174.900 0.115 0.000 1.201 215 G CA 0.077 45.256 45.100 0.131 0.000 0.710 215 G HN 0.643 nan 8.290 nan 0.000 0.516 216 E N 1.953 122.222 120.200 0.115 0.000 2.493 216 E HA 0.386 4.737 4.350 0.002 0.000 0.255 216 E C 0.915 177.581 176.600 0.111 0.000 0.999 216 E CA 0.326 56.782 56.400 0.093 0.000 0.934 216 E CB 0.302 30.048 29.700 0.076 0.000 0.940 216 E HN 0.867 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.350 119.300 0.083 0.000 2.653 217 C HA 0.000 4.461 4.460 0.002 0.000 0.325 217 C CA 0.000 59.066 59.018 0.079 0.000 1.963 217 C CB 0.000 27.781 27.740 0.069 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568