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 1hg3_1_H DATA FIRST_RESID 2 DATA SEQUENCE AKLKEPIIAI NFKTYIEATG KRALEIAKAA EKVYKETGVT IVVAPQLVDL DATA SEQUENCE RMIAESVEIP VFAQHIDPIK PGSHTGHVLP EAVKEAGAVG TLLNHSENRM DATA SEQUENCE ILADLEAAIR RAEEVGLMTM VCSNNPAVSA AVAALNPDYV AVEPPELIGT DATA SEQUENCE GIPVSKAKPE VITNTVELVK KVNPEVKVLC GAGISTGEDV KKAIELGTVG DATA SEQUENCE VLLASGVTKA KDPEKAIWDL VSGI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 K N -0.230 120.217 120.400 0.078 0.000 2.536 3 K HA 0.696 5.016 4.320 -0.000 0.000 0.269 3 K C -1.425 175.278 176.600 0.172 0.000 0.965 3 K CA -0.677 55.696 56.287 0.142 0.000 0.860 3 K CB 2.259 34.806 32.500 0.077 0.000 1.423 3 K HN 0.558 nan 8.250 nan 0.000 0.438 4 L N 1.188 122.565 121.223 0.257 0.000 2.375 4 L HA 0.427 4.766 4.340 -0.000 0.000 0.268 4 L C 0.242 177.173 176.870 0.101 0.000 1.058 4 L CA -0.824 54.100 54.840 0.139 0.000 0.803 4 L CB 0.938 43.035 42.059 0.064 0.000 1.212 4 L HN 0.464 nan 8.230 nan 0.000 0.451 5 K N 1.976 122.405 120.400 0.049 0.000 2.307 5 K HA -0.028 4.292 4.320 -0.000 0.000 0.285 5 K C 0.708 177.328 176.600 0.034 0.000 1.073 5 K CA -0.206 56.108 56.287 0.045 0.000 0.996 5 K CB 0.413 32.939 32.500 0.042 0.000 0.994 5 K HN 0.509 nan 8.250 nan 0.000 0.452 6 E N 2.541 122.774 120.200 0.056 0.000 2.786 6 E HA -0.240 4.110 4.350 -0.000 0.000 0.237 6 E C -1.573 175.035 176.600 0.012 0.000 0.950 6 E CA 1.655 58.086 56.400 0.052 0.000 1.380 6 E CB -1.999 27.728 29.700 0.046 0.000 1.351 6 E HN 0.641 nan 8.360 nan 0.000 0.484 7 P HA 0.028 nan 4.420 nan 0.000 0.259 7 P C -0.441 176.828 177.300 -0.051 0.000 1.211 7 P CA 0.741 63.827 63.100 -0.024 0.000 0.810 7 P CB -0.154 31.532 31.700 -0.022 0.000 0.815 8 I N 4.629 125.150 120.570 -0.081 0.000 2.441 8 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 8 I C 0.058 176.095 176.117 -0.135 0.000 0.994 8 I CA -0.761 60.456 61.300 -0.137 0.000 1.144 8 I CB 1.843 39.703 38.000 -0.232 0.000 1.314 8 I HN 0.071 nan 8.210 nan 0.000 0.445 9 I N 5.368 125.855 120.570 -0.140 0.000 2.437 9 I HA 0.424 4.594 4.170 -0.000 0.000 0.279 9 I C 0.010 176.037 176.117 -0.151 0.000 1.028 9 I CA -0.431 60.800 61.300 -0.115 0.000 1.142 9 I CB 1.341 39.294 38.000 -0.078 0.000 1.266 9 I HN 0.575 nan 8.210 nan 0.000 0.461 10 A N 8.111 130.829 122.820 -0.170 0.000 2.258 10 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 10 A C -0.248 177.273 177.584 -0.104 0.000 1.279 10 A CA -0.447 51.461 52.037 -0.214 0.000 0.876 10 A CB 0.495 19.303 19.000 -0.319 0.000 1.170 10 A HN 0.629 nan 8.150 nan 0.000 0.520 11 I N 2.929 123.467 120.570 -0.054 0.000 2.304 11 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 11 I C 0.069 176.254 176.117 0.112 0.000 1.018 11 I CA -0.532 60.814 61.300 0.076 0.000 1.260 11 I CB 1.137 39.260 38.000 0.204 0.000 1.390 11 I HN 0.639 nan 8.210 nan 0.000 0.475 12 N N 6.490 125.271 118.700 0.134 0.000 2.437 12 N HA 0.161 4.900 4.740 -0.000 0.000 0.243 12 N C 0.429 176.139 175.510 0.333 0.000 1.041 12 N CA -0.227 52.907 53.050 0.139 0.000 0.940 12 N CB 0.445 38.976 38.487 0.073 0.000 1.133 12 N HN 0.290 nan 8.380 nan 0.000 0.506 13 F N 3.241 123.220 119.950 0.048 0.000 2.408 13 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 13 F C 1.659 177.572 175.800 0.189 0.000 1.090 13 F CA 0.269 58.329 58.000 0.100 0.000 1.427 13 F CB -0.570 38.470 39.000 0.067 0.000 1.070 13 F HN 0.512 nan 8.300 nan 0.000 0.549 14 K N -0.860 119.704 120.400 0.274 0.000 1.699 14 K HA -0.358 3.962 4.320 -0.000 0.000 0.127 14 K C 0.989 177.621 176.600 0.053 0.000 1.157 14 K CA 1.896 58.236 56.287 0.089 0.000 0.341 14 K CB -1.630 30.899 32.500 0.049 0.000 0.645 14 K HN 0.154 nan 8.250 nan 0.000 0.848 15 T N 0.119 114.619 114.554 -0.089 0.000 3.399 15 T HA 0.295 4.644 4.350 -0.000 0.000 0.305 15 T C -1.151 173.492 174.700 -0.095 0.000 0.983 15 T CA -0.233 61.819 62.100 -0.079 0.000 0.967 15 T CB -0.025 68.768 68.868 -0.124 0.000 1.186 15 T HN 0.261 nan 8.240 nan 0.000 0.504 16 Y N 0.760 121.066 120.300 0.011 0.000 2.511 16 Y HA 0.170 4.720 4.550 -0.000 0.000 0.332 16 Y C 1.500 177.389 175.900 -0.018 0.000 1.177 16 Y CA -0.554 57.539 58.100 -0.011 0.000 1.422 16 Y CB 0.348 38.788 38.460 -0.033 0.000 1.271 16 Y HN 0.114 nan 8.280 nan 0.000 0.550 17 I N 1.979 122.629 120.570 0.134 0.000 2.454 17 I HA -0.219 3.951 4.170 -0.000 0.000 0.254 17 I C 1.555 177.700 176.117 0.047 0.000 1.156 17 I CA 1.493 62.834 61.300 0.069 0.000 1.433 17 I CB -0.230 37.798 38.000 0.046 0.000 1.082 17 I HN 0.678 nan 8.210 nan 0.000 0.432 18 E N 0.508 120.737 120.200 0.048 0.000 2.347 18 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 18 E C 1.204 177.748 176.600 -0.093 0.000 1.008 18 E CA 0.928 57.308 56.400 -0.033 0.000 0.852 18 E CB -0.168 29.487 29.700 -0.076 0.000 0.783 18 E HN 0.493 nan 8.360 nan 0.000 0.505 19 A N 0.597 123.382 122.820 -0.059 0.000 2.855 19 A HA 0.318 4.638 4.320 -0.000 0.000 0.301 19 A C -0.176 177.436 177.584 0.047 0.000 1.076 19 A CA -0.426 51.514 52.037 -0.163 0.000 1.004 19 A CB 0.185 18.993 19.000 -0.320 0.000 1.152 19 A HN -0.018 nan 8.150 nan 0.000 0.531 20 T N -0.526 114.056 114.554 0.047 0.000 2.885 20 T HA 0.592 4.942 4.350 -0.000 0.000 0.285 20 T C 1.272 176.011 174.700 0.066 0.000 1.019 20 T CA 0.385 62.531 62.100 0.077 0.000 1.010 20 T CB 1.601 70.502 68.868 0.055 0.000 1.022 20 T HN 1.305 nan 8.240 nan 0.000 0.466 21 G N 2.762 111.608 108.800 0.076 0.000 2.698 21 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.346 21 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.346 21 G C 1.183 176.118 174.900 0.059 0.000 1.287 21 G CA 1.284 46.422 45.100 0.062 0.000 0.990 21 G HN 0.747 nan 8.290 nan 0.000 0.545 22 K N 0.314 120.738 120.400 0.040 0.000 2.063 22 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 22 K C 2.828 179.444 176.600 0.025 0.000 1.048 22 K CA 1.616 57.923 56.287 0.033 0.000 0.928 22 K CB -0.192 32.321 32.500 0.022 0.000 0.713 22 K HN 0.444 nan 8.250 nan 0.000 0.442 23 R N 0.217 120.724 120.500 0.012 0.000 2.148 23 R HA -0.040 4.300 4.340 -0.000 0.000 0.227 23 R C 2.326 178.605 176.300 -0.036 0.000 1.103 23 R CA 0.953 57.043 56.100 -0.016 0.000 0.983 23 R CB -0.227 30.057 30.300 -0.027 0.000 0.874 23 R HN 0.174 nan 8.270 nan 0.000 0.451 24 A N 1.354 124.182 122.820 0.013 0.000 1.898 24 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 24 A C 2.054 179.736 177.584 0.163 0.000 1.181 24 A CA 0.869 52.949 52.037 0.071 0.000 0.620 24 A CB -0.376 18.768 19.000 0.241 0.000 0.819 24 A HN 0.215 nan 8.150 nan 0.000 0.442 25 L N 0.418 121.714 121.223 0.122 0.000 2.083 25 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 25 L C 2.098 179.018 176.870 0.083 0.000 1.083 25 L CA 2.328 57.235 54.840 0.112 0.000 0.752 25 L CB -0.752 41.351 42.059 0.074 0.000 0.899 25 L HN 0.538 nan 8.230 nan 0.000 0.433 26 E N -0.358 119.866 120.200 0.040 0.000 2.058 26 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 26 E C 2.245 178.854 176.600 0.015 0.000 0.997 26 E CA 1.844 58.255 56.400 0.017 0.000 0.801 26 E CB -0.272 29.422 29.700 -0.011 0.000 0.746 26 E HN 0.571 nan 8.360 nan 0.000 0.450 27 I N 1.063 121.615 120.570 -0.029 0.000 2.315 27 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 27 I C 2.533 178.723 176.117 0.122 0.000 1.117 27 I CA 0.777 62.048 61.300 -0.048 0.000 1.404 27 I CB -0.297 37.502 38.000 -0.336 0.000 1.071 27 I HN 0.076 nan 8.210 nan 0.000 0.419 28 A N 0.856 123.819 122.820 0.240 0.000 1.930 28 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 28 A C 2.321 179.994 177.584 0.148 0.000 1.175 28 A CA 1.513 53.706 52.037 0.261 0.000 0.627 28 A CB -0.370 18.774 19.000 0.239 0.000 0.815 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 K N -0.405 120.062 120.400 0.111 0.000 2.097 29 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 29 K C 2.288 178.940 176.600 0.088 0.000 1.050 29 K CA 0.905 57.245 56.287 0.088 0.000 0.938 29 K CB -0.255 32.284 32.500 0.065 0.000 0.718 29 K HN 0.439 nan 8.250 nan 0.000 0.442 30 A N 1.534 124.402 122.820 0.079 0.000 1.877 30 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 30 A C 2.366 180.018 177.584 0.112 0.000 1.186 30 A CA 1.859 53.942 52.037 0.077 0.000 0.620 30 A CB -0.704 18.326 19.000 0.050 0.000 0.822 30 A HN 0.323 nan 8.150 nan 0.000 0.443 31 A N -0.327 122.566 122.820 0.122 0.000 1.902 31 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 31 A C 2.063 179.741 177.584 0.158 0.000 1.181 31 A CA 1.874 53.991 52.037 0.134 0.000 0.623 31 A CB -0.587 18.494 19.000 0.136 0.000 0.818 31 A HN 0.688 nan 8.150 nan 0.000 0.443 32 E N -0.135 120.156 120.200 0.151 0.000 2.110 32 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 32 E C 2.065 178.789 176.600 0.207 0.000 0.988 32 E CA 1.473 57.988 56.400 0.192 0.000 0.804 32 E CB -0.144 29.643 29.700 0.146 0.000 0.745 32 E HN 0.636 nan 8.360 nan 0.000 0.458 33 K N 0.277 120.767 120.400 0.150 0.000 1.985 33 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 33 K C 2.089 178.789 176.600 0.167 0.000 1.047 33 K CA 1.651 58.013 56.287 0.125 0.000 0.932 33 K CB -0.103 32.453 32.500 0.093 0.000 0.716 33 K HN 0.049 nan 8.250 nan 0.000 0.439 34 V N 1.066 121.113 119.914 0.222 0.000 2.469 34 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 34 V C 2.165 178.385 176.094 0.210 0.000 1.064 34 V CA 1.943 64.430 62.300 0.312 0.000 1.066 34 V CB -0.765 31.237 31.823 0.299 0.000 0.667 34 V HN 0.421 nan 8.190 nan 0.000 0.461 35 Y N 1.308 121.659 120.300 0.085 0.000 2.163 35 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 35 Y C 2.436 178.368 175.900 0.053 0.000 1.136 35 Y CA 1.609 59.735 58.100 0.043 0.000 1.147 35 Y CB -0.342 38.135 38.460 0.029 0.000 0.987 35 Y HN 0.135 nan 8.280 nan 0.000 0.509 36 K N 0.299 120.544 120.400 -0.258 0.000 2.103 36 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 36 K C 1.097 177.581 176.600 -0.193 0.000 1.048 36 K CA 1.766 57.864 56.287 -0.315 0.000 0.930 36 K CB -0.222 32.233 32.500 -0.075 0.000 0.716 36 K HN 0.650 nan 8.250 nan 0.000 0.444 37 E N -0.488 119.693 120.200 -0.032 0.000 2.411 37 E HA 0.102 4.452 4.350 -0.000 0.000 0.204 37 E C 0.242 176.906 176.600 0.107 0.000 1.059 37 E CA 0.060 56.499 56.400 0.066 0.000 1.112 37 E CB 0.916 30.711 29.700 0.157 0.000 1.168 37 E HN -0.074 nan 8.360 nan 0.000 0.445 38 T N -1.257 113.270 114.554 -0.045 0.000 3.367 38 T HA 0.227 4.577 4.350 -0.000 0.000 0.273 38 T C 1.197 175.835 174.700 -0.103 0.000 0.879 38 T CA 0.261 62.310 62.100 -0.084 0.000 0.952 38 T CB 0.757 69.522 68.868 -0.172 0.000 1.236 38 T HN 0.392 nan 8.240 nan 0.000 0.532 39 G N 1.530 110.229 108.800 -0.169 0.000 2.225 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 39 G C 0.223 175.206 174.900 0.137 0.000 0.988 39 G CA 0.223 45.275 45.100 -0.080 0.000 0.625 39 G HN 0.639 nan 8.290 nan 0.000 0.527 40 V N 2.344 122.319 119.914 0.101 0.000 2.637 40 V HA 0.381 4.501 4.120 -0.000 0.000 0.296 40 V C 1.253 177.449 176.094 0.171 0.000 1.046 40 V CA 0.600 62.953 62.300 0.088 0.000 1.066 40 V CB 1.254 33.063 31.823 -0.024 0.000 0.968 40 V HN 0.342 nan 8.190 nan 0.000 0.483 41 T N 7.066 121.651 114.554 0.051 0.000 2.829 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.293 41 T C -0.049 174.594 174.700 -0.095 0.000 0.970 41 T CA 0.261 62.323 62.100 -0.063 0.000 1.168 41 T CB -0.221 68.590 68.868 -0.094 0.000 0.911 41 T HN 0.318 nan 8.240 nan 0.000 0.535 42 I N 4.745 125.228 120.570 -0.145 0.000 2.448 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.281 42 I C -0.036 175.979 176.117 -0.171 0.000 1.027 42 I CA -0.729 60.504 61.300 -0.111 0.000 1.111 42 I CB 1.190 39.181 38.000 -0.016 0.000 1.236 42 I HN 0.312 nan 8.210 nan 0.000 0.452 43 V N 6.971 126.749 119.914 -0.226 0.000 2.509 43 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 43 V C 0.234 176.183 176.094 -0.242 0.000 1.047 43 V CA -0.570 61.545 62.300 -0.309 0.000 0.952 43 V CB 2.517 33.979 31.823 -0.601 0.000 0.988 43 V HN 0.418 nan 8.190 nan 0.000 0.469 44 V N 3.809 123.591 119.914 -0.220 0.000 2.495 44 V HA 0.746 4.866 4.120 -0.000 0.000 0.298 44 V C 0.184 176.057 176.094 -0.368 0.000 1.031 44 V CA -0.428 61.692 62.300 -0.300 0.000 0.871 44 V CB 1.877 33.536 31.823 -0.273 0.000 0.988 44 V HN 0.970 nan 8.190 nan 0.000 0.432 45 A N 7.656 130.181 122.820 -0.492 0.000 2.508 45 A HA 0.818 5.138 4.320 -0.000 0.000 0.336 45 A C -2.797 174.499 177.584 -0.480 0.000 1.360 45 A CA -1.537 50.313 52.037 -0.311 0.000 0.841 45 A CB 0.544 19.476 19.000 -0.112 0.000 1.136 45 A HN 0.594 nan 8.150 nan 0.000 0.489 46 P HA 0.260 nan 4.420 nan 0.000 0.276 46 P C -0.407 176.868 177.300 -0.042 0.000 1.261 46 P CA -0.453 62.476 63.100 -0.286 0.000 0.800 46 P CB 0.498 32.082 31.700 -0.193 0.000 1.066 47 Q N 0.413 120.252 119.800 0.065 0.000 2.337 47 Q HA 0.024 4.364 4.340 -0.000 0.000 0.270 47 Q C 1.039 177.057 176.000 0.031 0.000 1.002 47 Q CA -0.352 55.483 55.803 0.054 0.000 0.888 47 Q CB 0.235 29.017 28.738 0.074 0.000 1.222 47 Q HN 0.321 nan 8.270 nan 0.000 0.400 48 L N 3.904 125.141 121.223 0.024 0.000 2.051 48 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 48 L C 1.905 178.788 176.870 0.022 0.000 1.076 48 L CA 1.717 56.569 54.840 0.020 0.000 0.758 48 L CB -0.544 41.532 42.059 0.028 0.000 0.890 48 L HN 0.671 nan 8.230 nan 0.000 0.433 49 V N -0.714 119.216 119.914 0.027 0.000 3.026 49 V HA -0.210 3.910 4.120 -0.000 0.000 0.265 49 V C 1.237 177.350 176.094 0.032 0.000 1.121 49 V CA 2.082 64.398 62.300 0.027 0.000 1.142 49 V CB -0.594 31.245 31.823 0.027 0.000 0.730 49 V HN 0.572 nan 8.190 nan 0.000 0.503 50 D N -1.504 118.919 120.400 0.038 0.000 2.474 50 D HA 0.112 4.752 4.640 -0.000 0.000 0.213 50 D C 1.694 178.013 176.300 0.032 0.000 1.120 50 D CA 0.028 54.056 54.000 0.046 0.000 0.836 50 D CB 0.588 41.435 40.800 0.079 0.000 1.019 50 D HN 0.422 nan 8.370 nan 0.000 0.507 51 L N 1.068 122.299 121.223 0.014 0.000 2.013 51 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 51 L C 2.561 179.432 176.870 0.001 0.000 1.073 51 L CA 1.576 56.413 54.840 -0.004 0.000 0.753 51 L CB 0.062 42.114 42.059 -0.012 0.000 0.890 51 L HN -0.088 nan 8.230 nan 0.000 0.432 52 R N -0.247 120.257 120.500 0.006 0.000 2.080 52 R HA -0.265 4.075 4.340 -0.000 0.000 0.236 52 R C 2.443 178.751 176.300 0.014 0.000 1.137 52 R CA 2.344 58.448 56.100 0.007 0.000 0.943 52 R CB -0.493 29.812 30.300 0.008 0.000 0.846 52 R HN 0.477 nan 8.270 nan 0.000 0.431 53 M N 0.447 120.060 119.600 0.021 0.000 2.082 53 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 53 M C 1.972 178.292 176.300 0.032 0.000 1.069 53 M CA 1.924 57.241 55.300 0.028 0.000 1.102 53 M CB -0.209 32.412 32.600 0.035 0.000 1.336 53 M HN 0.311 nan 8.290 nan 0.000 0.404 54 I N 0.582 121.173 120.570 0.035 0.000 2.179 54 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 54 I C 2.706 178.837 176.117 0.023 0.000 1.088 54 I CA 1.262 62.585 61.300 0.039 0.000 1.357 54 I CB -0.687 37.333 38.000 0.033 0.000 1.051 54 I HN 0.454 nan 8.210 nan 0.000 0.409 55 A N 0.327 123.153 122.820 0.010 0.000 2.019 55 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 55 A C 2.079 179.671 177.584 0.013 0.000 1.164 55 A CA 1.493 53.534 52.037 0.006 0.000 0.644 55 A CB -0.508 18.491 19.000 -0.002 0.000 0.805 55 A HN 0.487 nan 8.150 nan 0.000 0.449 56 E N 0.012 120.222 120.200 0.017 0.000 2.435 56 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 56 E C 1.097 177.712 176.600 0.025 0.000 1.029 56 E CA 0.839 57.250 56.400 0.019 0.000 0.865 56 E CB 0.017 29.727 29.700 0.017 0.000 0.833 56 E HN 0.714 nan 8.360 nan 0.000 0.510 57 S N -0.442 115.276 115.700 0.030 0.000 2.749 57 S HA 0.324 4.794 4.470 -0.000 0.000 0.246 57 S C -0.040 174.586 174.600 0.044 0.000 1.023 57 S CA -0.561 57.661 58.200 0.036 0.000 1.012 57 S CB 0.903 64.126 63.200 0.039 0.000 0.942 57 S HN -0.070 nan 8.310 nan 0.000 0.531 58 V N 1.021 120.960 119.914 0.042 0.000 2.932 58 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 58 V C 0.049 176.168 176.094 0.041 0.000 1.147 58 V CA -0.636 61.694 62.300 0.050 0.000 0.951 58 V CB 2.394 34.248 31.823 0.052 0.000 1.031 58 V HN 0.314 nan 8.190 nan 0.000 0.426 59 E N 2.798 123.032 120.200 0.056 0.000 2.170 59 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 59 E C 0.900 177.492 176.600 -0.013 0.000 0.981 59 E CA 0.521 56.950 56.400 0.048 0.000 0.830 59 E CB 0.310 30.075 29.700 0.109 0.000 0.775 59 E HN 0.730 nan 8.360 nan 0.000 0.470 60 I N 0.324 120.864 120.570 -0.050 0.000 2.993 60 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 60 I C -2.374 173.688 176.117 -0.093 0.000 1.215 60 I CA -2.001 59.198 61.300 -0.167 0.000 1.393 60 I CB -0.224 37.678 38.000 -0.163 0.000 1.371 60 I HN -0.310 nan 8.210 nan 0.000 0.602 61 P HA 0.134 nan 4.420 nan 0.000 0.267 61 P C -0.860 176.479 177.300 0.066 0.000 1.205 61 P CA -0.061 63.053 63.100 0.024 0.000 0.765 61 P CB 0.796 32.533 31.700 0.061 0.000 0.828 62 V N 5.513 125.498 119.914 0.118 0.000 2.357 62 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 62 V C -0.237 175.990 176.094 0.222 0.000 1.018 62 V CA -0.310 62.046 62.300 0.093 0.000 0.841 62 V CB 0.345 32.170 31.823 0.003 0.000 0.991 62 V HN 0.351 nan 8.190 nan 0.000 0.437 63 F N 2.802 122.674 119.950 -0.130 0.000 2.458 63 F HA 0.783 5.310 4.527 -0.000 0.000 0.330 63 F C 0.710 176.450 175.800 -0.101 0.000 1.082 63 F CA -0.875 57.066 58.000 -0.099 0.000 0.995 63 F CB 1.675 40.620 39.000 -0.092 0.000 1.170 63 F HN 0.535 nan 8.300 nan 0.000 0.478 64 A N 2.105 124.950 122.820 0.042 0.000 2.287 64 A HA 0.333 4.653 4.320 -0.000 0.000 0.273 64 A C 0.707 178.328 177.584 0.062 0.000 1.091 64 A CA -0.279 51.767 52.037 0.015 0.000 0.817 64 A CB 0.503 19.486 19.000 -0.028 0.000 1.069 64 A HN 0.887 nan 8.150 nan 0.000 0.492 65 Q N -1.086 118.747 119.800 0.055 0.000 2.408 65 Q HA 0.121 4.461 4.340 -0.000 0.000 0.205 65 Q C -0.424 175.667 176.000 0.152 0.000 0.919 65 Q CA 0.817 56.664 55.803 0.073 0.000 0.932 65 Q CB 0.176 28.931 28.738 0.030 0.000 1.058 65 Q HN 0.818 nan 8.270 nan 0.000 0.517 66 H N -1.059 118.017 119.070 0.010 0.000 3.020 66 H HA 0.372 4.928 4.556 -0.000 0.000 0.303 66 H C -1.844 173.483 175.328 -0.001 0.000 1.332 66 H CA -0.908 55.147 56.048 0.011 0.000 1.282 66 H CB 0.739 30.503 29.762 0.005 0.000 1.928 66 H HN 0.078 nan 8.280 nan 0.000 0.519 67 I N 0.255 120.321 120.570 -0.839 0.000 2.894 67 I HA 0.586 4.756 4.170 -0.000 0.000 0.302 67 I C -1.333 174.388 176.117 -0.659 0.000 1.188 67 I CA -0.977 60.014 61.300 -0.515 0.000 1.014 67 I CB 2.680 40.533 38.000 -0.244 0.000 1.242 67 I HN 0.397 nan 8.210 nan 0.000 0.430 68 D N 4.350 124.606 120.400 -0.240 0.000 2.268 68 D HA 0.365 5.004 4.640 -0.000 0.000 0.249 68 D C -2.358 173.897 176.300 -0.075 0.000 1.008 68 D CA -1.407 52.553 54.000 -0.067 0.000 0.939 68 D CB 1.848 42.722 40.800 0.125 0.000 1.170 68 D HN 0.402 nan 8.370 nan 0.000 0.468 69 P HA 0.159 nan 4.420 nan 0.000 0.237 69 P C -0.347 176.888 177.300 -0.108 0.000 1.723 69 P CA 0.087 63.147 63.100 -0.067 0.000 0.882 69 P CB -0.441 31.234 31.700 -0.042 0.000 1.810 70 I N -3.728 116.760 120.570 -0.136 0.000 2.822 70 I HA 0.591 4.761 4.170 -0.000 0.000 0.312 70 I C -0.136 175.923 176.117 -0.096 0.000 1.011 70 I CA -1.276 59.885 61.300 -0.231 0.000 1.105 70 I CB 2.011 39.734 38.000 -0.463 0.000 1.291 70 I HN -0.334 nan 8.210 nan 0.000 0.474 71 K N 2.611 122.987 120.400 -0.041 0.000 2.166 71 K HA 0.542 4.862 4.320 -0.000 0.000 0.245 71 K C -2.588 174.083 176.600 0.118 0.000 0.967 71 K CA -1.779 54.530 56.287 0.037 0.000 0.863 71 K CB 1.267 33.792 32.500 0.043 0.000 1.107 71 K HN 0.385 nan 8.250 nan 0.000 0.436 72 P HA 0.056 nan 4.420 nan 0.000 0.264 72 P C 0.017 177.349 177.300 0.054 0.000 1.183 72 P CA 0.610 63.751 63.100 0.068 0.000 0.763 72 P CB 0.491 32.207 31.700 0.028 0.000 0.807 73 G N 1.143 109.941 108.800 -0.005 0.000 2.491 73 G HA2 0.059 4.019 3.960 -0.000 0.000 0.183 73 G HA3 0.059 4.019 3.960 -0.000 0.000 0.183 73 G C -1.112 173.583 174.900 -0.342 0.000 1.221 73 G CA -0.524 44.482 45.100 -0.156 0.000 0.996 73 G HN 0.265 nan 8.290 nan 0.000 0.474 74 S N 1.798 117.138 115.700 -0.600 0.000 2.955 74 S HA 0.533 5.003 4.470 -0.000 0.000 0.294 74 S C -0.788 173.337 174.600 -0.791 0.000 1.198 74 S CA -0.369 57.518 58.200 -0.521 0.000 1.008 74 S CB -0.238 62.775 63.200 -0.311 0.000 1.279 74 S HN 0.503 nan 8.310 nan 0.000 0.508 75 H N 1.050 120.059 119.070 -0.101 0.000 2.514 75 H HA 0.170 4.726 4.556 -0.000 0.000 0.226 75 H C -0.242 175.077 175.328 -0.015 0.000 1.421 75 H CA -0.610 55.303 56.048 -0.226 0.000 1.394 75 H CB -0.283 29.275 29.762 -0.340 0.000 1.701 75 H HN 0.291 nan 8.280 nan 0.000 0.515 76 T N 0.695 115.312 114.554 0.105 0.000 2.866 76 T HA 0.165 4.515 4.350 -0.000 0.000 0.293 76 T C 1.445 176.313 174.700 0.281 0.000 1.005 76 T CA 1.598 63.787 62.100 0.149 0.000 1.162 76 T CB 0.385 69.306 68.868 0.087 0.000 0.968 76 T HN 0.883 nan 8.240 nan 0.000 0.530 77 G N 2.450 111.363 108.800 0.188 0.000 2.184 77 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 77 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 77 G C 0.112 175.077 174.900 0.109 0.000 0.975 77 G CA 0.091 45.267 45.100 0.126 0.000 0.642 77 G HN 0.871 nan 8.290 nan 0.000 0.536 78 H N -0.740 118.376 119.070 0.075 0.000 2.488 78 H HA 0.464 5.020 4.556 -0.000 0.000 0.347 78 H C -0.077 175.291 175.328 0.066 0.000 1.174 78 H CA -0.349 55.746 56.048 0.078 0.000 1.307 78 H CB 1.892 31.702 29.762 0.081 0.000 1.517 78 H HN 0.042 nan 8.280 nan 0.000 0.554 79 V N 3.755 123.772 119.914 0.170 0.000 2.353 79 V HA -0.014 4.106 4.120 -0.000 0.000 0.264 79 V C 0.141 176.268 176.094 0.055 0.000 1.049 79 V CA -0.409 61.947 62.300 0.093 0.000 0.896 79 V CB 0.433 32.300 31.823 0.072 0.000 1.025 79 V HN 0.339 nan 8.190 nan 0.000 0.475 80 L N 9.568 130.824 121.223 0.054 0.000 2.361 80 L HA 0.363 4.703 4.340 -0.000 0.000 0.278 80 L C -1.457 175.410 176.870 -0.004 0.000 1.113 80 L CA -1.090 53.769 54.840 0.031 0.000 0.849 80 L CB 1.173 43.260 42.059 0.048 0.000 1.155 80 L HN 0.303 nan 8.230 nan 0.000 0.452 81 P HA -0.208 nan 4.420 nan 0.000 0.214 81 P C 0.891 178.168 177.300 -0.038 0.000 1.163 81 P CA 1.677 64.749 63.100 -0.047 0.000 0.889 81 P CB 0.098 31.765 31.700 -0.055 0.000 0.790 82 E N -0.275 119.910 120.200 -0.024 0.000 2.204 82 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 82 E C 1.960 178.550 176.600 -0.017 0.000 0.990 82 E CA 1.452 57.839 56.400 -0.021 0.000 0.821 82 E CB -1.196 28.497 29.700 -0.013 0.000 0.750 82 E HN 0.199 nan 8.360 nan 0.000 0.477 83 A N 1.779 124.593 122.820 -0.009 0.000 1.898 83 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 83 A C 2.613 180.189 177.584 -0.012 0.000 1.181 83 A CA 1.314 53.349 52.037 -0.004 0.000 0.620 83 A CB -0.689 18.317 19.000 0.009 0.000 0.819 83 A HN 0.142 nan 8.150 nan 0.000 0.442 84 V N 0.265 120.165 119.914 -0.022 0.000 2.407 84 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 84 V C 2.561 178.628 176.094 -0.045 0.000 1.055 84 V CA 2.394 64.674 62.300 -0.034 0.000 1.049 84 V CB -0.599 31.194 31.823 -0.051 0.000 0.662 84 V HN 0.616 nan 8.190 nan 0.000 0.455 85 K N 1.058 121.429 120.400 -0.048 0.000 2.025 85 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 85 K C 2.156 178.735 176.600 -0.035 0.000 1.049 85 K CA 1.955 58.211 56.287 -0.051 0.000 0.933 85 K CB -0.448 32.022 32.500 -0.049 0.000 0.714 85 K HN 0.514 nan 8.250 nan 0.000 0.438 86 E N -0.665 119.521 120.200 -0.024 0.000 2.204 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 86 E C 1.292 177.884 176.600 -0.014 0.000 0.990 86 E CA 0.891 57.282 56.400 -0.016 0.000 0.821 86 E CB -0.139 29.555 29.700 -0.010 0.000 0.750 86 E HN 0.409 nan 8.360 nan 0.000 0.477 87 A N -0.096 122.715 122.820 -0.016 0.000 2.209 87 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 87 A C 1.769 179.345 177.584 -0.014 0.000 1.158 87 A CA 1.112 53.142 52.037 -0.011 0.000 0.742 87 A CB -0.347 18.647 19.000 -0.010 0.000 0.790 87 A HN 0.494 nan 8.150 nan 0.000 0.472 88 G N -2.462 106.325 108.800 -0.022 0.000 2.184 88 G HA2 0.144 4.104 3.960 -0.000 0.000 0.206 88 G HA3 0.144 4.104 3.960 -0.000 0.000 0.206 88 G C 0.466 175.346 174.900 -0.034 0.000 0.995 88 G CA 0.160 45.247 45.100 -0.022 0.000 0.651 88 G HN 1.520 nan 8.290 nan 0.000 0.511 89 A N 0.087 122.876 122.820 -0.051 0.000 2.425 89 A HA 0.664 4.984 4.320 -0.000 0.000 0.242 89 A C 1.587 179.097 177.584 -0.122 0.000 1.077 89 A CA 0.931 52.920 52.037 -0.081 0.000 0.781 89 A CB 0.797 19.734 19.000 -0.104 0.000 1.020 89 A HN 1.619 nan 8.150 nan 0.000 0.494 90 V N -0.700 119.109 119.914 -0.174 0.000 3.477 90 V HA 0.639 4.758 4.120 -0.000 0.000 0.297 90 V C 0.577 176.378 176.094 -0.489 0.000 1.433 90 V CA 0.627 62.805 62.300 -0.204 0.000 1.052 90 V CB -0.650 31.137 31.823 -0.061 0.000 0.895 90 V HN 1.585 nan 8.190 nan 0.000 0.438 91 G N -0.983 107.275 108.800 -0.903 0.000 2.548 91 G HA2 0.563 4.523 3.960 -0.000 0.000 0.301 91 G HA3 0.563 4.523 3.960 -0.000 0.000 0.301 91 G C -1.324 172.930 174.900 -1.078 0.000 1.349 91 G CA 0.192 44.384 45.100 -1.514 0.000 0.792 91 G HN 0.392 nan 8.290 nan 0.000 0.481 92 T N -0.748 113.419 114.554 -0.645 0.000 2.885 92 T HA 0.575 4.924 4.350 -0.000 0.000 0.322 92 T C -1.040 173.752 174.700 0.152 0.000 1.387 92 T CA -0.508 61.526 62.100 -0.111 0.000 1.041 92 T CB 1.217 70.012 68.868 -0.122 0.000 1.287 92 T HN 0.531 nan 8.240 nan 0.000 0.491 93 L N 3.755 125.095 121.223 0.195 0.000 2.399 93 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 93 L C -0.478 176.479 176.870 0.144 0.000 1.114 93 L CA -0.815 54.143 54.840 0.197 0.000 0.804 93 L CB 1.059 43.224 42.059 0.175 0.000 1.146 93 L HN 0.484 nan 8.230 nan 0.000 0.451 94 L N 1.832 123.146 121.223 0.152 0.000 2.424 94 L HA 0.323 4.663 4.340 -0.000 0.000 0.258 94 L C -0.064 176.899 176.870 0.155 0.000 0.995 94 L CA -0.764 54.161 54.840 0.142 0.000 0.821 94 L CB 1.896 44.002 42.059 0.078 0.000 1.383 94 L HN 0.698 nan 8.230 nan 0.000 0.410 95 N N 1.106 119.907 118.700 0.168 0.000 2.721 95 N HA -0.268 4.472 4.740 -0.000 0.000 0.249 95 N C -0.275 175.304 175.510 0.116 0.000 1.072 95 N CA 0.889 54.013 53.050 0.122 0.000 0.710 95 N CB -1.272 37.261 38.487 0.077 0.000 0.993 95 N HN 0.751 nan 8.380 nan 0.000 0.547 96 H N -0.754 118.355 119.070 0.065 0.000 2.790 96 H HA 0.287 4.843 4.556 -0.000 0.000 0.358 96 H C 1.450 176.794 175.328 0.026 0.000 1.103 96 H CA 1.009 57.085 56.048 0.047 0.000 1.426 96 H CB 0.807 30.598 29.762 0.050 0.000 1.424 96 H HN 0.194 nan 8.280 nan 0.000 0.599 97 S N 1.996 117.433 115.700 -0.438 0.000 2.407 97 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 97 S C 1.333 175.956 174.600 0.040 0.000 1.036 97 S CA 2.027 60.118 58.200 -0.182 0.000 1.013 97 S CB -0.196 62.848 63.200 -0.260 0.000 0.820 97 S HN 0.796 nan 8.310 nan 0.000 0.476 98 E N 0.032 120.414 120.200 0.303 0.000 2.489 98 E HA 0.159 4.509 4.350 -0.000 0.000 0.193 98 E C 0.114 176.769 176.600 0.092 0.000 1.057 98 E CA -0.020 56.497 56.400 0.194 0.000 0.866 98 E CB 0.229 30.048 29.700 0.199 0.000 0.916 98 E HN 0.289 nan 8.360 nan 0.000 0.500 99 N N 0.527 119.285 118.700 0.097 0.000 2.605 99 N HA 0.080 4.820 4.740 -0.000 0.000 0.265 99 N C -1.360 174.161 175.510 0.018 0.000 1.625 99 N CA -0.222 52.827 53.050 -0.002 0.000 0.862 99 N CB 0.343 38.793 38.487 -0.062 0.000 1.415 99 N HN -0.114 nan 8.380 nan 0.000 0.513 100 R N 0.476 120.990 120.500 0.022 0.000 2.623 100 R HA 0.256 4.596 4.340 -0.000 0.000 0.271 100 R C 0.222 176.539 176.300 0.028 0.000 1.043 100 R CA 0.501 56.617 56.100 0.027 0.000 1.083 100 R CB 0.652 30.960 30.300 0.012 0.000 0.974 100 R HN 0.269 nan 8.270 nan 0.000 0.436 101 M N 2.163 121.792 119.600 0.049 0.000 2.654 101 M HA 0.387 4.867 4.480 -0.000 0.000 0.310 101 M C 0.029 176.352 176.300 0.039 0.000 1.211 101 M CA -0.924 54.411 55.300 0.058 0.000 0.947 101 M CB 1.581 34.237 32.600 0.094 0.000 1.647 101 M HN 0.372 nan 8.290 nan 0.000 0.481 102 I N 1.844 122.437 120.570 0.037 0.000 2.416 102 I HA -0.068 4.102 4.170 -0.000 0.000 0.288 102 I C 1.137 177.269 176.117 0.025 0.000 1.051 102 I CA -0.306 61.010 61.300 0.026 0.000 1.375 102 I CB 1.167 39.182 38.000 0.025 0.000 1.407 102 I HN 0.658 nan 8.210 nan 0.000 0.516 103 L N 7.510 128.744 121.223 0.019 0.000 2.030 103 L HA -0.320 4.020 4.340 -0.000 0.000 0.222 103 L C 2.406 179.284 176.870 0.014 0.000 1.082 103 L CA 2.693 57.542 54.840 0.016 0.000 0.785 103 L CB -0.812 41.253 42.059 0.011 0.000 0.895 103 L HN 0.782 nan 8.230 nan 0.000 0.439 104 A N -1.227 121.600 122.820 0.012 0.000 1.908 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 104 A C 2.003 179.592 177.584 0.008 0.000 1.181 104 A CA 1.947 53.989 52.037 0.008 0.000 0.627 104 A CB -0.858 18.146 19.000 0.007 0.000 0.818 104 A HN 0.615 nan 8.150 nan 0.000 0.445 105 D N -0.254 120.156 120.400 0.016 0.000 2.144 105 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 105 D C 1.930 178.240 176.300 0.016 0.000 0.978 105 D CA 0.719 54.730 54.000 0.019 0.000 0.833 105 D CB -0.342 40.482 40.800 0.041 0.000 0.961 105 D HN 0.417 nan 8.370 nan 0.000 0.470 106 L N 0.987 122.224 121.223 0.024 0.000 1.994 106 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 106 L C 2.378 179.252 176.870 0.007 0.000 1.071 106 L CA 1.874 56.728 54.840 0.022 0.000 0.745 106 L CB -0.211 41.865 42.059 0.029 0.000 0.892 106 L HN 0.004 nan 8.230 nan 0.000 0.431 107 E N 0.144 120.346 120.200 0.004 0.000 2.274 107 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 107 E C 1.744 178.337 176.600 -0.011 0.000 0.996 107 E CA 1.271 57.669 56.400 -0.003 0.000 0.840 107 E CB -0.276 29.422 29.700 -0.003 0.000 0.772 107 E HN 0.414 nan 8.360 nan 0.000 0.491 108 A N 1.154 123.967 122.820 -0.012 0.000 1.929 108 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 108 A C 2.485 180.051 177.584 -0.030 0.000 1.176 108 A CA 1.527 53.552 52.037 -0.020 0.000 0.628 108 A CB -0.884 18.104 19.000 -0.020 0.000 0.816 108 A HN 0.433 nan 8.150 nan 0.000 0.444 109 A N 0.062 122.862 122.820 -0.032 0.000 1.930 109 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 109 A C 2.083 179.637 177.584 -0.050 0.000 1.175 109 A CA 1.422 53.426 52.037 -0.054 0.000 0.627 109 A CB -0.565 18.395 19.000 -0.066 0.000 0.815 109 A HN 0.495 nan 8.150 nan 0.000 0.443 110 I N -0.960 119.590 120.570 -0.032 0.000 2.202 110 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 110 I C 2.679 178.776 176.117 -0.034 0.000 1.091 110 I CA 0.957 62.240 61.300 -0.028 0.000 1.368 110 I CB -0.345 37.647 38.000 -0.015 0.000 1.058 110 I HN 0.195 nan 8.210 nan 0.000 0.410 111 R N 0.658 121.140 120.500 -0.030 0.000 2.083 111 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 111 R C 2.293 178.572 176.300 -0.036 0.000 1.137 111 R CA 1.237 57.319 56.100 -0.030 0.000 0.951 111 R CB -1.012 29.273 30.300 -0.025 0.000 0.851 111 R HN 0.195 nan 8.270 nan 0.000 0.434 112 R N 0.945 121.421 120.500 -0.040 0.000 2.103 112 R HA -0.049 4.290 4.340 -0.000 0.000 0.242 112 R C 2.052 178.320 176.300 -0.053 0.000 1.142 112 R CA 1.845 57.917 56.100 -0.046 0.000 0.960 112 R CB -0.816 29.452 30.300 -0.054 0.000 0.858 112 R HN 0.309 nan 8.270 nan 0.000 0.439 113 A N 0.114 122.897 122.820 -0.061 0.000 1.969 113 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 113 A C 1.894 179.440 177.584 -0.064 0.000 1.169 113 A CA 1.531 53.525 52.037 -0.072 0.000 0.635 113 A CB -0.346 18.606 19.000 -0.081 0.000 0.810 113 A HN 0.482 nan 8.150 nan 0.000 0.445 114 E N -0.006 120.163 120.200 -0.050 0.000 2.046 114 E HA -0.176 4.173 4.350 -0.000 0.000 0.190 114 E C 1.917 178.494 176.600 -0.039 0.000 0.982 114 E CA 1.234 57.607 56.400 -0.044 0.000 0.800 114 E CB -0.238 29.440 29.700 -0.036 0.000 0.756 114 E HN 0.729 nan 8.360 nan 0.000 0.449 115 E N 0.560 120.738 120.200 -0.036 0.000 2.130 115 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 115 E C 1.981 178.561 176.600 -0.033 0.000 0.998 115 E CA 1.128 57.510 56.400 -0.031 0.000 0.806 115 E CB -0.000 29.683 29.700 -0.028 0.000 0.738 115 E HN 0.073 nan 8.360 nan 0.000 0.459 116 V N -0.161 119.728 119.914 -0.041 0.000 3.541 116 V HA 0.070 4.190 4.120 -0.000 0.000 0.267 116 V C 1.215 177.279 176.094 -0.050 0.000 1.213 116 V CA 0.926 63.200 62.300 -0.044 0.000 1.149 116 V CB 0.138 31.931 31.823 -0.050 0.000 0.822 116 V HN 0.533 nan 8.190 nan 0.000 0.462 117 G N 0.819 109.587 108.800 -0.053 0.000 2.171 117 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 117 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 117 G C -0.165 174.686 174.900 -0.082 0.000 1.039 117 G CA 0.073 45.139 45.100 -0.056 0.000 0.759 117 G HN 0.427 nan 8.290 nan 0.000 0.501 118 L N 0.147 121.308 121.223 -0.104 0.000 2.307 118 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 118 L C 1.238 178.010 176.870 -0.164 0.000 1.023 118 L CA -0.964 53.775 54.840 -0.168 0.000 0.810 118 L CB 1.428 43.375 42.059 -0.186 0.000 1.231 118 L HN 0.186 nan 8.230 nan 0.000 0.423 119 M N 2.127 121.599 119.600 -0.214 0.000 2.245 119 M HA 0.168 4.648 4.480 -0.000 0.000 0.330 119 M C 0.133 176.385 176.300 -0.079 0.000 1.098 119 M CA 0.245 55.494 55.300 -0.085 0.000 1.172 119 M CB 0.870 33.510 32.600 0.067 0.000 1.467 119 M HN 0.580 nan 8.290 nan 0.000 0.454 120 T N 0.899 115.502 114.554 0.081 0.000 2.824 120 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 120 T C -0.625 174.250 174.700 0.292 0.000 0.993 120 T CA -0.911 61.259 62.100 0.118 0.000 0.967 120 T CB 1.416 70.311 68.868 0.044 0.000 0.960 120 T HN 0.770 nan 8.240 nan 0.000 0.441 121 M N 4.109 123.897 119.600 0.314 0.000 1.999 121 M HA 0.450 4.930 4.480 -0.000 0.000 0.299 121 M C -1.648 174.772 176.300 0.201 0.000 0.900 121 M CA -0.692 54.802 55.300 0.323 0.000 0.904 121 M CB 0.706 33.488 32.600 0.304 0.000 1.477 121 M HN 0.543 nan 8.290 nan 0.000 0.403 122 V N 3.799 123.807 119.914 0.157 0.000 2.432 122 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 122 V C 0.100 176.249 176.094 0.093 0.000 1.043 122 V CA -0.671 61.695 62.300 0.111 0.000 0.925 122 V CB 0.880 32.749 31.823 0.078 0.000 0.985 122 V HN 0.879 nan 8.190 nan 0.000 0.466 123 C N 4.377 123.727 119.300 0.084 0.000 2.534 123 C HA 0.698 5.158 4.460 -0.000 0.000 0.385 123 C C 0.818 175.817 174.990 0.015 0.000 1.264 123 C CA -0.411 58.632 59.018 0.042 0.000 2.342 123 C CB 0.542 28.290 27.740 0.013 0.000 2.564 123 C HN 1.030 nan 8.230 nan 0.000 0.603 124 S N 1.431 117.128 115.700 -0.004 0.000 2.599 124 S HA 0.454 4.924 4.470 -0.000 0.000 0.287 124 S C 0.096 174.679 174.600 -0.028 0.000 1.105 124 S CA -0.684 57.511 58.200 -0.008 0.000 0.899 124 S CB 1.325 64.529 63.200 0.005 0.000 1.100 124 S HN 0.841 nan 8.310 nan 0.000 0.482 125 N N 0.635 119.320 118.700 -0.025 0.000 2.282 125 N HA 0.067 4.807 4.740 -0.000 0.000 0.185 125 N C -0.039 175.460 175.510 -0.019 0.000 1.099 125 N CA -0.069 52.962 53.050 -0.031 0.000 0.878 125 N CB -0.264 38.203 38.487 -0.032 0.000 0.993 125 N HN 0.925 nan 8.380 nan 0.000 0.481 126 N N -1.085 117.608 118.700 -0.011 0.000 3.116 126 N HA 0.230 4.970 4.740 -0.000 0.000 0.244 126 N C -2.858 172.651 175.510 -0.002 0.000 1.485 126 N CA -1.166 51.880 53.050 -0.007 0.000 0.884 126 N CB 1.574 40.057 38.487 -0.006 0.000 1.415 126 N HN -0.420 nan 8.380 nan 0.000 0.524 127 P HA -0.183 nan 4.420 nan 0.000 0.214 127 P C 1.386 178.687 177.300 0.002 0.000 1.163 127 P CA 2.647 65.748 63.100 0.001 0.000 0.889 127 P CB -0.105 31.595 31.700 0.001 0.000 0.790 128 A N -0.684 122.137 122.820 0.001 0.000 1.892 128 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 128 A C 2.378 179.964 177.584 0.002 0.000 1.188 128 A CA 2.265 54.303 52.037 0.001 0.000 0.631 128 A CB -1.820 17.180 19.000 0.000 0.000 0.822 128 A HN 0.053 nan 8.150 nan 0.000 0.447 129 V N -0.080 119.835 119.914 0.001 0.000 2.407 129 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 129 V C 2.755 178.852 176.094 0.006 0.000 1.055 129 V CA 2.225 64.527 62.300 0.003 0.000 1.049 129 V CB -0.764 31.059 31.823 0.000 0.000 0.662 129 V HN 0.574 nan 8.190 nan 0.000 0.455 130 S N 0.299 116.002 115.700 0.006 0.000 2.383 130 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 130 S C 2.203 176.808 174.600 0.009 0.000 1.030 130 S CA 1.449 59.655 58.200 0.010 0.000 1.002 130 S CB -0.437 62.769 63.200 0.010 0.000 0.829 130 S HN 0.672 nan 8.310 nan 0.000 0.467 131 A N 1.521 124.345 122.820 0.006 0.000 1.898 131 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 131 A C 2.370 179.956 177.584 0.004 0.000 1.181 131 A CA 1.561 53.601 52.037 0.004 0.000 0.620 131 A CB -1.080 17.922 19.000 0.002 0.000 0.819 131 A HN 0.506 nan 8.150 nan 0.000 0.442 132 A N -0.537 122.286 122.820 0.004 0.000 1.902 132 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 132 A C 2.220 179.807 177.584 0.006 0.000 1.181 132 A CA 1.806 53.845 52.037 0.004 0.000 0.623 132 A CB -0.946 18.056 19.000 0.005 0.000 0.818 132 A HN 0.381 nan 8.150 nan 0.000 0.443 133 V N -0.176 119.744 119.914 0.009 0.000 2.407 133 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 133 V C 3.046 179.145 176.094 0.009 0.000 1.055 133 V CA 1.881 64.189 62.300 0.013 0.000 1.049 133 V CB -1.140 30.696 31.823 0.021 0.000 0.662 133 V HN 0.627 nan 8.190 nan 0.000 0.455 134 A N 0.063 122.887 122.820 0.006 0.000 1.902 134 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 134 A C 2.367 179.948 177.584 -0.005 0.000 1.181 134 A CA 1.969 54.006 52.037 -0.000 0.000 0.623 134 A CB -0.749 18.251 19.000 -0.000 0.000 0.818 134 A HN 0.600 nan 8.150 nan 0.000 0.443 135 A N -0.585 122.233 122.820 -0.003 0.000 2.125 135 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 135 A C 1.841 179.421 177.584 -0.006 0.000 1.156 135 A CA 1.113 53.147 52.037 -0.005 0.000 0.671 135 A CB -0.503 18.495 19.000 -0.003 0.000 0.794 135 A HN 0.487 nan 8.150 nan 0.000 0.459 136 L N -1.440 119.781 121.223 -0.004 0.000 2.591 136 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 136 L C 0.709 177.572 176.870 -0.011 0.000 1.133 136 L CA 0.293 55.130 54.840 -0.005 0.000 0.880 136 L CB -0.568 41.491 42.059 0.000 0.000 1.033 136 L HN 0.516 nan 8.230 nan 0.000 0.450 137 N N 0.022 118.713 118.700 -0.015 0.000 2.727 137 N HA -0.111 4.629 4.740 -0.000 0.000 0.251 137 N C -2.474 173.015 175.510 -0.035 0.000 1.040 137 N CA 0.051 53.085 53.050 -0.027 0.000 0.712 137 N CB -0.575 37.895 38.487 -0.027 0.000 0.912 137 N HN 0.182 nan 8.380 nan 0.000 0.545 138 P HA 0.279 nan 4.420 nan 0.000 0.282 138 P C 0.449 177.697 177.300 -0.087 0.000 1.287 138 P CA -0.511 62.572 63.100 -0.028 0.000 0.792 138 P CB 0.656 32.364 31.700 0.014 0.000 1.163 139 D N -1.254 119.075 120.400 -0.119 0.000 2.120 139 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 139 D C 0.105 176.042 176.300 -0.606 0.000 0.972 139 D CA 1.900 55.668 54.000 -0.387 0.000 0.837 139 D CB -0.092 40.476 40.800 -0.386 0.000 0.989 139 D HN 0.403 nan 8.370 nan 0.000 0.469 140 Y N -0.876 119.456 120.300 0.052 0.000 2.512 140 Y HA 0.461 5.011 4.550 -0.000 0.000 0.348 140 Y C -0.319 175.605 175.900 0.040 0.000 0.990 140 Y CA -1.136 56.990 58.100 0.044 0.000 1.033 140 Y CB 2.379 40.870 38.460 0.052 0.000 1.259 140 Y HN -0.357 nan 8.280 nan 0.000 0.461 141 V N 2.158 122.182 119.914 0.184 0.000 2.487 141 V HA 0.889 5.009 4.120 -0.000 0.000 0.298 141 V C -1.030 175.123 176.094 0.099 0.000 1.028 141 V CA -0.584 61.783 62.300 0.111 0.000 0.860 141 V CB 1.049 32.910 31.823 0.064 0.000 0.991 141 V HN 0.902 nan 8.190 nan 0.000 0.427 142 A N 6.765 129.631 122.820 0.077 0.000 2.267 142 A HA 0.722 5.042 4.320 -0.000 0.000 0.315 142 A C -0.533 177.065 177.584 0.023 0.000 1.297 142 A CA -0.505 51.561 52.037 0.048 0.000 0.865 142 A CB 0.972 20.000 19.000 0.047 0.000 1.165 142 A HN 1.091 nan 8.150 nan 0.000 0.513 143 V N 2.857 122.780 119.914 0.016 0.000 2.455 143 V HA 0.298 4.418 4.120 -0.000 0.000 0.273 143 V C 0.107 176.196 176.094 -0.009 0.000 1.045 143 V CA 0.069 62.370 62.300 0.002 0.000 0.976 143 V CB 0.215 32.041 31.823 0.005 0.000 0.993 143 V HN 0.865 nan 8.190 nan 0.000 0.475 144 E N 5.756 125.939 120.200 -0.027 0.000 2.343 144 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 144 E C -2.849 173.726 176.600 -0.042 0.000 0.908 144 E CA -1.887 54.492 56.400 -0.036 0.000 0.814 144 E CB 2.400 32.062 29.700 -0.062 0.000 1.302 144 E HN 0.452 nan 8.360 nan 0.000 0.408 145 P HA 0.026 nan 4.420 nan 0.000 0.266 145 P C -2.088 175.198 177.300 -0.024 0.000 1.215 145 P CA -0.955 62.133 63.100 -0.020 0.000 0.763 145 P CB 0.481 32.175 31.700 -0.010 0.000 0.806 146 P HA -0.191 nan 4.420 nan 0.000 0.218 146 P C 0.791 178.087 177.300 -0.007 0.000 1.148 146 P CA 1.417 64.500 63.100 -0.028 0.000 0.822 146 P CB -0.056 31.626 31.700 -0.030 0.000 0.784 147 E N -0.855 119.342 120.200 -0.004 0.000 2.409 147 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 147 E C 1.484 178.089 176.600 0.008 0.000 1.024 147 E CA 0.780 57.181 56.400 0.002 0.000 0.861 147 E CB -0.805 28.896 29.700 0.001 0.000 0.788 147 E HN 0.314 nan 8.360 nan 0.000 0.521 148 L N -0.088 121.139 121.223 0.008 0.000 2.701 148 L HA 0.154 4.493 4.340 -0.000 0.000 0.238 148 L C 1.370 178.254 176.870 0.025 0.000 1.106 148 L CA -0.252 54.596 54.840 0.014 0.000 0.898 148 L CB -0.021 42.043 42.059 0.009 0.000 1.188 148 L HN 0.083 nan 8.230 nan 0.000 0.508 149 I N 1.494 122.079 120.570 0.026 0.000 2.354 149 I HA -0.298 3.872 4.170 -0.000 0.000 0.258 149 I C 1.745 177.910 176.117 0.079 0.000 1.111 149 I CA 2.172 63.502 61.300 0.051 0.000 1.390 149 I CB -1.127 36.905 38.000 0.054 0.000 1.072 149 I HN 0.410 nan 8.210 nan 0.000 0.441 150 G N -1.239 107.601 108.800 0.066 0.000 3.873 150 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.232 150 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.232 150 G C 1.177 176.110 174.900 0.054 0.000 1.097 150 G CA 0.615 45.763 45.100 0.080 0.000 0.889 150 G HN 0.353 nan 8.290 nan 0.000 0.532 151 T N -1.839 112.738 114.554 0.039 0.000 3.025 151 T HA 0.253 4.603 4.350 -0.000 0.000 0.270 151 T C 2.127 176.840 174.700 0.022 0.000 1.126 151 T CA 1.198 63.315 62.100 0.027 0.000 1.105 151 T CB -0.240 68.640 68.868 0.020 0.000 0.884 151 T HN 1.426 nan 8.240 nan 0.000 0.522 152 G N 1.266 110.079 108.800 0.022 0.000 2.162 152 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 152 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 152 G C 0.034 174.940 174.900 0.010 0.000 0.976 152 G CA 0.117 45.225 45.100 0.014 0.000 0.655 152 G HN 0.688 nan 8.290 nan 0.000 0.533 153 I N 1.837 122.415 120.570 0.012 0.000 2.297 153 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 153 I C -2.020 174.101 176.117 0.008 0.000 1.033 153 I CA -2.306 58.999 61.300 0.008 0.000 1.253 153 I CB 1.356 39.361 38.000 0.008 0.000 1.396 153 I HN -0.161 nan 8.210 nan 0.000 0.476 154 P HA -0.085 nan 4.420 nan 0.000 0.264 154 P C 1.094 178.396 177.300 0.003 0.000 1.183 154 P CA -0.006 63.096 63.100 0.004 0.000 0.763 154 P CB 0.644 32.345 31.700 0.001 0.000 0.807 155 V N 1.216 121.132 119.914 0.003 0.000 2.871 155 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 155 V C 1.736 177.830 176.094 0.000 0.000 1.082 155 V CA 1.894 64.195 62.300 0.002 0.000 1.105 155 V CB -1.613 30.211 31.823 0.001 0.000 0.713 155 V HN 0.538 nan 8.190 nan 0.000 0.473 156 S N 0.093 115.793 115.700 -0.000 0.000 2.428 156 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 156 S C 1.886 176.485 174.600 -0.001 0.000 1.014 156 S CA 1.122 59.322 58.200 -0.001 0.000 0.957 156 S CB -0.337 62.861 63.200 -0.003 0.000 0.784 156 S HN 0.682 nan 8.310 nan 0.000 0.499 157 K N 1.606 122.006 120.400 -0.000 0.000 2.020 157 K HA 0.307 4.627 4.320 -0.000 0.000 0.206 157 K C 0.878 177.478 176.600 0.001 0.000 1.038 157 K CA 0.936 57.223 56.287 0.000 0.000 0.947 157 K CB -0.185 32.315 32.500 0.001 0.000 0.744 157 K HN 0.407 nan 8.250 nan 0.000 0.442 158 A N 1.324 124.144 122.820 0.001 0.000 2.301 158 A HA 0.329 4.649 4.320 -0.000 0.000 0.312 158 A C -0.670 176.914 177.584 0.001 0.000 1.182 158 A CA -0.290 51.747 52.037 0.001 0.000 0.826 158 A CB 0.410 19.411 19.000 0.002 0.000 1.134 158 A HN 0.380 nan 8.150 nan 0.000 0.501 159 K N 0.463 120.864 120.400 0.001 0.000 3.161 159 K HA -0.122 4.198 4.320 -0.000 0.000 0.270 159 K C -2.161 174.439 176.600 0.000 0.000 1.115 159 K CA 0.732 57.019 56.287 0.000 0.000 0.789 159 K CB -1.567 30.933 32.500 -0.000 0.000 1.256 159 K HN 0.513 nan 8.250 nan 0.000 0.492 160 P HA -0.181 nan 4.420 nan 0.000 0.222 160 P C 0.678 177.979 177.300 0.001 0.000 1.147 160 P CA 1.230 64.330 63.100 0.000 0.000 0.790 160 P CB 0.188 31.888 31.700 0.000 0.000 0.780 161 E N -0.646 119.554 120.200 0.001 0.000 2.160 161 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 161 E C 1.861 178.462 176.600 0.001 0.000 0.991 161 E CA 0.884 57.285 56.400 0.001 0.000 0.810 161 E CB -1.562 28.138 29.700 0.000 0.000 0.742 161 E HN 0.076 nan 8.360 nan 0.000 0.466 162 V N 0.928 120.842 119.914 0.000 0.000 2.594 162 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 162 V C 2.025 178.120 176.094 0.002 0.000 1.069 162 V CA 1.473 63.773 62.300 0.000 0.000 1.082 162 V CB -0.435 31.387 31.823 -0.001 0.000 0.680 162 V HN 0.278 nan 8.190 nan 0.000 0.469 163 I N -0.746 119.825 120.570 0.002 0.000 2.339 163 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 163 I C 2.515 178.635 176.117 0.005 0.000 1.096 163 I CA 1.322 62.624 61.300 0.004 0.000 1.408 163 I CB -0.554 37.448 38.000 0.003 0.000 1.092 163 I HN 0.223 nan 8.210 nan 0.000 0.423 164 T N 1.057 115.613 114.554 0.003 0.000 2.708 164 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 164 T C 1.715 176.417 174.700 0.004 0.000 1.037 164 T CA 1.382 63.484 62.100 0.003 0.000 1.146 164 T CB -0.282 68.587 68.868 0.002 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.764 119.466 118.700 0.003 0.000 2.223 165 N HA -0.060 4.679 4.740 -0.000 0.000 0.185 165 N C 2.004 177.517 175.510 0.004 0.000 1.016 165 N CA 1.178 54.230 53.050 0.003 0.000 0.863 165 N CB -0.573 37.915 38.487 0.002 0.000 0.983 165 N HN 0.366 nan 8.380 nan 0.000 0.429 166 T N 1.262 115.819 114.554 0.005 0.000 2.701 166 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 166 T C 2.253 176.958 174.700 0.009 0.000 1.040 166 T CA 0.877 62.981 62.100 0.007 0.000 1.147 166 T CB -0.362 68.511 68.868 0.009 0.000 0.865 166 T HN -0.052 nan 8.240 nan 0.000 0.426 167 V N 1.817 121.736 119.914 0.009 0.000 2.324 167 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 167 V C 2.457 178.555 176.094 0.007 0.000 1.060 167 V CA 1.820 64.126 62.300 0.010 0.000 1.042 167 V CB -0.698 31.131 31.823 0.010 0.000 0.650 167 V HN 0.564 nan 8.190 nan 0.000 0.450 168 E N -0.070 120.133 120.200 0.005 0.000 2.015 168 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 168 E C 2.312 178.913 176.600 0.003 0.000 0.991 168 E CA 1.231 57.633 56.400 0.003 0.000 0.802 168 E CB -0.252 29.450 29.700 0.003 0.000 0.759 168 E HN 0.456 nan 8.360 nan 0.000 0.447 169 L N 0.937 122.162 121.223 0.003 0.000 2.012 169 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 169 L C 2.565 179.437 176.870 0.002 0.000 1.073 169 L CA 0.914 55.756 54.840 0.002 0.000 0.748 169 L CB -0.455 41.605 42.059 0.003 0.000 0.891 169 L HN 0.074 nan 8.230 nan 0.000 0.431 170 V N -0.029 119.887 119.914 0.004 0.000 2.295 170 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 170 V C 2.531 178.625 176.094 0.001 0.000 1.049 170 V CA 2.089 64.391 62.300 0.004 0.000 1.024 170 V CB -0.579 31.250 31.823 0.009 0.000 0.648 170 V HN 0.452 nan 8.190 nan 0.000 0.447 171 K N 0.272 120.673 120.400 0.002 0.000 2.103 171 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 171 K C 2.288 178.887 176.600 -0.002 0.000 1.048 171 K CA 1.988 58.275 56.287 -0.001 0.000 0.930 171 K CB -0.169 32.332 32.500 0.001 0.000 0.716 171 K HN 0.408 nan 8.250 nan 0.000 0.444 172 K N 0.093 120.492 120.400 -0.001 0.000 2.103 172 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 172 K C 1.784 178.382 176.600 -0.003 0.000 1.052 172 K CA 1.092 57.378 56.287 -0.002 0.000 0.945 172 K CB 0.222 32.721 32.500 -0.001 0.000 0.722 172 K HN 0.013 nan 8.250 nan 0.000 0.443 173 V N 0.937 120.849 119.914 -0.003 0.000 2.346 173 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 173 V C 0.742 176.832 176.094 -0.007 0.000 1.037 173 V CA 0.974 63.272 62.300 -0.004 0.000 1.029 173 V CB -0.228 31.594 31.823 -0.003 0.000 0.663 173 V HN 0.391 nan 8.190 nan 0.000 0.454 174 N N -0.832 117.863 118.700 -0.009 0.000 2.664 174 N HA 0.238 4.977 4.740 -0.000 0.000 0.268 174 N C -2.499 173.001 175.510 -0.016 0.000 1.222 174 N CA -1.190 51.852 53.050 -0.014 0.000 0.805 174 N CB 2.004 40.481 38.487 -0.017 0.000 1.399 174 N HN -0.057 nan 8.380 nan 0.000 0.547 175 P HA -0.071 nan 4.420 nan 0.000 0.220 175 P C 0.516 177.803 177.300 -0.022 0.000 1.144 175 P CA 1.206 64.298 63.100 -0.014 0.000 0.800 175 P CB 0.489 32.182 31.700 -0.012 0.000 0.772 176 E N -1.071 119.110 120.200 -0.032 0.000 2.371 176 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 176 E C 0.291 176.847 176.600 -0.074 0.000 1.012 176 E CA 0.174 56.545 56.400 -0.048 0.000 0.860 176 E CB 0.060 29.730 29.700 -0.050 0.000 0.811 176 E HN 0.087 nan 8.360 nan 0.000 0.502 177 V N 2.889 122.766 119.914 -0.062 0.000 2.614 177 V HA 0.043 4.163 4.120 -0.000 0.000 0.291 177 V C 0.364 176.428 176.094 -0.050 0.000 1.049 177 V CA -0.043 62.210 62.300 -0.078 0.000 1.038 177 V CB 1.006 32.803 31.823 -0.043 0.000 0.980 177 V HN 0.030 nan 8.190 nan 0.000 0.481 178 K N 3.311 123.673 120.400 -0.063 0.000 2.123 178 K HA 0.642 4.962 4.320 -0.000 0.000 0.259 178 K C -0.797 175.877 176.600 0.122 0.000 0.960 178 K CA -0.617 55.696 56.287 0.044 0.000 0.872 178 K CB 2.210 34.773 32.500 0.105 0.000 1.079 178 K HN 0.389 nan 8.250 nan 0.000 0.440 179 V N 3.808 123.783 119.914 0.103 0.000 2.483 179 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 179 V C 0.084 176.225 176.094 0.078 0.000 1.035 179 V CA -0.836 61.516 62.300 0.087 0.000 0.896 179 V CB 1.378 33.230 31.823 0.048 0.000 0.986 179 V HN 0.507 nan 8.190 nan 0.000 0.447 180 L N 3.816 125.076 121.223 0.062 0.000 2.309 180 L HA 0.821 5.161 4.340 -0.000 0.000 0.261 180 L C -0.450 176.428 176.870 0.014 0.000 1.021 180 L CA -0.608 54.244 54.840 0.020 0.000 0.823 180 L CB 2.350 44.399 42.059 -0.018 0.000 1.366 180 L HN 0.861 nan 8.230 nan 0.000 0.423 181 C N -0.984 118.316 119.300 0.001 0.000 2.889 181 C HA 1.035 5.495 4.460 -0.000 0.000 0.307 181 C C 0.047 175.037 174.990 -0.000 0.000 1.251 181 C CA -0.425 58.594 59.018 0.002 0.000 1.593 181 C CB 0.988 28.729 27.740 0.002 0.000 2.104 181 C HN 0.954 nan 8.230 nan 0.000 0.476 182 G N -0.185 108.618 108.800 0.004 0.000 2.708 182 G HA2 0.984 4.944 3.960 -0.000 0.000 0.289 182 G HA3 0.984 4.944 3.960 -0.000 0.000 0.289 182 G C -0.549 174.359 174.900 0.014 0.000 1.416 182 G CA -0.129 44.979 45.100 0.013 0.000 0.829 182 G HN 2.705 nan 8.290 nan 0.000 0.480 183 A N -1.738 121.099 122.820 0.027 0.000 2.433 183 A HA 0.483 4.803 4.320 -0.000 0.000 0.685 183 A C 1.417 179.013 177.584 0.021 0.000 0.144 183 A CA 1.110 53.164 52.037 0.029 0.000 0.043 183 A CB -1.250 17.759 19.000 0.015 0.000 3.967 183 A HN 2.967 nan 8.150 nan 0.000 0.547 184 G N 0.568 109.383 108.800 0.025 0.000 2.205 184 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.261 184 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.261 184 G C 0.256 175.161 174.900 0.008 0.000 0.980 184 G CA 0.291 45.400 45.100 0.016 0.000 0.632 184 G HN 1.919 nan 8.290 nan 0.000 0.533 185 I N 2.461 123.035 120.570 0.007 0.000 2.581 185 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 185 I C 1.455 177.570 176.117 -0.004 0.000 1.129 185 I CA 1.422 62.722 61.300 -0.001 0.000 1.397 185 I CB 0.640 38.637 38.000 -0.004 0.000 1.399 185 I HN 0.445 nan 8.210 nan 0.000 0.537 186 S N 2.412 118.108 115.700 -0.006 0.000 2.648 186 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 186 S C 0.664 175.261 174.600 -0.006 0.000 1.082 186 S CA -0.311 57.884 58.200 -0.008 0.000 1.116 186 S CB 0.556 63.751 63.200 -0.008 0.000 1.040 186 S HN 0.510 nan 8.310 nan 0.000 0.572 187 T N 1.613 116.163 114.554 -0.006 0.000 2.895 187 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 187 T C 1.371 176.064 174.700 -0.012 0.000 1.014 187 T CA -0.058 62.039 62.100 -0.004 0.000 1.037 187 T CB 1.454 70.321 68.868 -0.002 0.000 1.006 187 T HN 0.284 nan 8.240 nan 0.000 0.468 188 G N 0.553 109.345 108.800 -0.014 0.000 2.470 188 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 188 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 188 G C 1.192 176.076 174.900 -0.026 0.000 1.121 188 G CA 0.614 45.696 45.100 -0.030 0.000 0.766 188 G HN 0.813 nan 8.290 nan 0.000 0.553 189 E N 0.484 120.675 120.200 -0.015 0.000 2.072 189 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 189 E C 1.737 178.329 176.600 -0.013 0.000 0.985 189 E CA 1.070 57.463 56.400 -0.012 0.000 0.801 189 E CB 0.025 29.721 29.700 -0.006 0.000 0.750 189 E HN 0.308 nan 8.360 nan 0.000 0.452 190 D N 0.147 120.540 120.400 -0.012 0.000 2.144 190 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 190 D C 2.054 178.344 176.300 -0.015 0.000 0.984 190 D CA 0.898 54.891 54.000 -0.011 0.000 0.834 190 D CB -0.135 40.660 40.800 -0.009 0.000 0.955 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 V N 1.154 121.055 119.914 -0.022 0.000 2.515 191 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 191 V C 2.468 178.545 176.094 -0.027 0.000 1.058 191 V CA 1.403 63.685 62.300 -0.029 0.000 1.064 191 V CB -0.403 31.395 31.823 -0.041 0.000 0.675 191 V HN 0.167 nan 8.190 nan 0.000 0.461 192 K N 0.248 120.632 120.400 -0.025 0.000 2.025 192 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 192 K C 2.250 178.840 176.600 -0.015 0.000 1.049 192 K CA 1.371 57.645 56.287 -0.022 0.000 0.933 192 K CB -0.069 32.419 32.500 -0.020 0.000 0.714 192 K HN 0.388 nan 8.250 nan 0.000 0.438 193 K N 0.326 120.718 120.400 -0.012 0.000 2.002 193 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 193 K C 2.250 178.845 176.600 -0.008 0.000 1.048 193 K CA 1.301 57.583 56.287 -0.008 0.000 0.930 193 K CB -0.291 32.205 32.500 -0.006 0.000 0.714 193 K HN 0.196 nan 8.250 nan 0.000 0.438 194 A N 1.831 124.646 122.820 -0.009 0.000 1.896 194 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 194 A C 2.180 179.760 177.584 -0.006 0.000 1.206 194 A CA 1.876 53.908 52.037 -0.008 0.000 0.647 194 A CB -0.902 18.091 19.000 -0.011 0.000 0.828 194 A HN 0.252 nan 8.150 nan 0.000 0.455 195 I N -0.653 119.911 120.570 -0.010 0.000 2.286 195 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 195 I C 2.474 178.588 176.117 -0.004 0.000 1.115 195 I CA 1.600 62.895 61.300 -0.008 0.000 1.392 195 I CB -0.560 37.431 38.000 -0.013 0.000 1.065 195 I HN 0.453 nan 8.210 nan 0.000 0.418 196 E N 0.991 121.188 120.200 -0.006 0.000 2.110 196 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 196 E C 2.066 178.665 176.600 -0.001 0.000 0.988 196 E CA 1.096 57.494 56.400 -0.004 0.000 0.804 196 E CB -0.181 29.517 29.700 -0.005 0.000 0.745 196 E HN 0.496 nan 8.360 nan 0.000 0.458 197 L N -0.202 121.020 121.223 -0.001 0.000 2.633 197 L HA 0.009 4.349 4.340 -0.000 0.000 0.235 197 L C 1.407 178.279 176.870 0.003 0.000 1.163 197 L CA 0.594 55.434 54.840 0.001 0.000 0.859 197 L CB -0.245 41.814 42.059 0.001 0.000 0.973 197 L HN 0.372 nan 8.230 nan 0.000 0.451 198 G N -1.158 107.645 108.800 0.004 0.000 2.184 198 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 198 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 198 G C 0.346 175.253 174.900 0.012 0.000 0.995 198 G CA 0.030 45.135 45.100 0.007 0.000 0.651 198 G HN 0.238 nan 8.290 nan 0.000 0.511 199 T N -0.082 114.478 114.554 0.010 0.000 2.828 199 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 199 T C 1.287 175.997 174.700 0.017 0.000 1.019 199 T CA 0.477 62.586 62.100 0.015 0.000 1.031 199 T CB 2.085 70.957 68.868 0.007 0.000 1.001 199 T HN 0.278 nan 8.240 nan 0.000 0.531 200 V N 0.859 120.789 119.914 0.027 0.000 3.578 200 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 200 V C 0.891 176.983 176.094 -0.004 0.000 1.376 200 V CA 0.996 63.314 62.300 0.031 0.000 1.083 200 V CB -0.196 31.677 31.823 0.084 0.000 0.911 200 V HN 1.144 nan 8.190 nan 0.000 0.433 201 G N -0.805 107.982 108.800 -0.022 0.000 2.333 201 G HA2 0.387 4.347 3.960 -0.000 0.000 0.288 201 G HA3 0.387 4.347 3.960 -0.000 0.000 0.288 201 G C -1.889 172.978 174.900 -0.054 0.000 1.286 201 G CA -0.036 45.031 45.100 -0.055 0.000 0.865 201 G HN -0.058 nan 8.290 nan 0.000 0.506 202 V N -0.059 119.811 119.914 -0.073 0.000 2.925 202 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 202 V C -1.157 174.896 176.094 -0.069 0.000 1.104 202 V CA -0.738 61.529 62.300 -0.056 0.000 0.954 202 V CB 1.949 33.748 31.823 -0.040 0.000 1.022 202 V HN 1.027 nan 8.190 nan 0.000 0.427 203 L N 5.986 127.185 121.223 -0.039 0.000 2.319 203 L HA 0.877 5.217 4.340 -0.000 0.000 0.281 203 L C -0.921 175.958 176.870 0.015 0.000 1.005 203 L CA -0.019 54.807 54.840 -0.024 0.000 0.828 203 L CB 1.097 43.156 42.059 0.001 0.000 1.227 203 L HN 0.630 nan 8.230 nan 0.000 0.415 204 L N 3.629 124.865 121.223 0.022 0.000 2.397 204 L HA 1.118 5.458 4.340 -0.000 0.000 0.251 204 L C -0.260 176.649 176.870 0.064 0.000 1.064 204 L CA 0.177 55.042 54.840 0.041 0.000 0.859 204 L CB 1.176 43.244 42.059 0.014 0.000 1.468 204 L HN 0.477 nan 8.230 nan 0.000 0.411 205 A N -0.118 122.738 122.820 0.060 0.000 1.714 205 A HA 0.310 4.630 4.320 -0.000 0.000 0.158 205 A C 1.599 179.130 177.584 -0.088 0.000 1.763 205 A CA 0.761 52.832 52.037 0.058 0.000 1.419 205 A CB -0.901 18.209 19.000 0.183 0.000 1.113 205 A HN 1.045 nan 8.150 nan 0.000 0.895 206 S N 0.750 116.380 115.700 -0.117 0.000 2.387 206 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 206 S C 1.990 176.484 174.600 -0.178 0.000 1.035 206 S CA 1.899 59.943 58.200 -0.260 0.000 1.014 206 S CB -1.339 61.795 63.200 -0.111 0.000 0.836 206 S HN 1.291 nan 8.310 nan 0.000 0.466 207 G N 1.031 109.778 108.800 -0.089 0.000 2.469 207 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 207 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 207 G C 1.349 176.201 174.900 -0.079 0.000 1.136 207 G CA 1.302 46.364 45.100 -0.064 0.000 0.759 207 G HN 0.535 nan 8.290 nan 0.000 0.562 208 V N -0.698 119.157 119.914 -0.098 0.000 2.521 208 V HA -0.008 4.111 4.120 -0.000 0.000 0.239 208 V C 2.855 178.840 176.094 -0.182 0.000 1.053 208 V CA 1.748 63.986 62.300 -0.102 0.000 1.073 208 V CB -0.500 31.284 31.823 -0.065 0.000 0.746 208 V HN 0.329 nan 8.190 nan 0.000 0.476 209 T N 0.081 114.472 114.554 -0.272 0.000 2.721 209 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 209 T C 1.636 176.114 174.700 -0.370 0.000 1.038 209 T CA 1.520 63.373 62.100 -0.412 0.000 1.145 209 T CB -0.148 68.308 68.868 -0.687 0.000 0.858 209 T HN 0.348 nan 8.240 nan 0.000 0.459 210 K N 0.380 120.592 120.400 -0.314 0.000 2.358 210 K HA 0.371 4.691 4.320 -0.000 0.000 0.197 210 K C 0.652 177.176 176.600 -0.126 0.000 1.025 210 K CA -0.104 56.058 56.287 -0.209 0.000 1.104 210 K CB 0.480 32.871 32.500 -0.183 0.000 0.855 210 K HN 0.255 nan 8.250 nan 0.000 0.531 211 A N 2.084 124.833 122.820 -0.119 0.000 2.520 211 A HA 0.035 4.355 4.320 -0.000 0.000 0.245 211 A C 1.023 178.568 177.584 -0.065 0.000 1.072 211 A CA 0.045 52.037 52.037 -0.076 0.000 0.761 211 A CB 0.307 19.270 19.000 -0.062 0.000 1.004 211 A HN 0.154 nan 8.150 nan 0.000 0.499 212 K N 0.603 120.975 120.400 -0.046 0.000 2.103 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 212 K C -0.058 176.519 176.600 -0.037 0.000 1.048 212 K CA 1.784 58.048 56.287 -0.039 0.000 0.930 212 K CB 0.091 32.574 32.500 -0.028 0.000 0.716 212 K HN 0.794 nan 8.250 nan 0.000 0.444 213 D N -0.659 119.722 120.400 -0.032 0.000 2.404 213 D HA 0.167 4.807 4.640 -0.000 0.000 0.267 213 D C -2.222 174.066 176.300 -0.021 0.000 1.194 213 D CA -2.502 51.483 54.000 -0.026 0.000 0.910 213 D CB 1.390 42.178 40.800 -0.020 0.000 1.090 213 D HN -0.237 nan 8.370 nan 0.000 0.511 214 P HA -0.207 nan 4.420 nan 0.000 0.216 214 P C 1.190 178.498 177.300 0.013 0.000 1.157 214 P CA 1.089 64.170 63.100 -0.032 0.000 0.880 214 P CB 0.370 32.032 31.700 -0.062 0.000 0.791 215 E N -0.051 120.164 120.200 0.025 0.000 2.038 215 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 215 E C 2.114 178.779 176.600 0.108 0.000 1.000 215 E CA 1.439 57.879 56.400 0.067 0.000 0.803 215 E CB -0.275 29.448 29.700 0.039 0.000 0.750 215 E HN 0.092 nan 8.360 nan 0.000 0.448 216 K N 0.077 120.515 120.400 0.063 0.000 2.063 216 K HA -0.185 4.134 4.320 -0.000 0.000 0.208 216 K C 2.011 178.686 176.600 0.125 0.000 1.048 216 K CA 1.331 57.669 56.287 0.086 0.000 0.928 216 K CB -0.208 32.308 32.500 0.026 0.000 0.713 216 K HN 0.155 nan 8.250 nan 0.000 0.442 217 A N 1.260 124.122 122.820 0.070 0.000 1.902 217 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 217 A C 2.086 179.711 177.584 0.068 0.000 1.181 217 A CA 1.498 53.566 52.037 0.051 0.000 0.623 217 A CB -0.514 18.490 19.000 0.007 0.000 0.818 217 A HN 0.367 nan 8.150 nan 0.000 0.443 218 I N -1.918 118.704 120.570 0.087 0.000 2.252 218 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 218 I C 2.523 178.702 176.117 0.104 0.000 1.102 218 I CA 1.158 62.508 61.300 0.083 0.000 1.385 218 I CB -0.340 37.721 38.000 0.100 0.000 1.064 218 I HN 0.679 nan 8.210 nan 0.000 0.414 219 W N 2.381 123.682 121.300 0.000 0.000 2.358 219 W HA -0.251 4.409 4.660 -0.000 0.000 0.303 219 W C 2.227 178.745 176.519 -0.002 0.000 1.208 219 W CA 1.923 59.269 57.345 0.001 0.000 1.274 219 W CB -0.338 29.121 29.460 -0.002 0.000 1.138 219 W HN 0.280 nan 8.180 nan 0.000 0.515 220 D N 0.607 121.112 120.400 0.175 0.000 2.092 220 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 220 D C 2.382 178.667 176.300 -0.025 0.000 0.994 220 D CA 1.836 55.885 54.000 0.082 0.000 0.828 220 D CB -0.487 40.361 40.800 0.081 0.000 0.963 220 D HN 0.190 nan 8.370 nan 0.000 0.450 221 L N 0.295 121.502 121.223 -0.028 0.000 2.012 221 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 221 L C 2.778 179.582 176.870 -0.111 0.000 1.073 221 L CA 0.804 55.611 54.840 -0.054 0.000 0.748 221 L CB -0.426 41.611 42.059 -0.036 0.000 0.891 221 L HN -0.023 nan 8.230 nan 0.000 0.431 222 V N -0.364 119.441 119.914 -0.182 0.000 2.626 222 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 222 V C 2.615 178.515 176.094 -0.324 0.000 1.067 222 V CA 1.698 63.836 62.300 -0.270 0.000 1.081 222 V CB -0.565 31.022 31.823 -0.394 0.000 0.686 222 V HN 0.645 nan 8.190 nan 0.000 0.468 223 S N 1.199 116.692 115.700 -0.344 0.000 2.469 223 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 223 S C 1.760 176.279 174.600 -0.135 0.000 0.998 223 S CA 1.143 59.190 58.200 -0.255 0.000 0.957 223 S CB -0.500 62.616 63.200 -0.140 0.000 0.764 223 S HN 0.572 nan 8.310 nan 0.000 0.514 224 G N 0.542 109.273 108.800 -0.114 0.000 3.262 224 G HA2 0.473 4.433 3.960 -0.000 0.000 0.228 224 G HA3 0.473 4.433 3.960 -0.000 0.000 0.228 224 G C 0.232 175.088 174.900 -0.073 0.000 1.197 224 G CA -0.221 44.836 45.100 -0.073 0.000 0.819 224 G HN 0.531 nan 8.290 nan 0.000 0.531 225 I N 0.000 120.511 120.570 -0.098 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 225 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494