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 1tm0_1_B DATA FIRST_RESID 2 DATA SEQUENCE RSTKVIHIVG CHAEGEVGDV IVGGVAPPPG ETVWEQSRFI ANDETLRNFV DATA SEQUENCE LNKPRGGVFR HVNLLVPPKD PRAQXGFIIX EPADTPPXSG SNSICVSTVL DATA SEQUENCE LDSGIIAXQE PVTHXVLEAP GGIIEVEAEC RNGKAERISV RNVPSFADRL DATA SEQUENCE DAPLDVTGLG TIXVDTAYGG DSFVIVDAAQ IGXXXEPGQA RELAEIGVKI DATA SEQUENCE TKAXXXXXXF RHPERDWRHI SFCQITEPVT REGDVLTGVN TVXXXXXXXX DATA SEQUENCE XXPTGTGCSA RXAVLHAKGQ XKAGERFIGK SVXXTEFHCR LDKVLELGGK DATA SEQUENCE PAISPIISGR AWVTGTSQLX LDPSDPFPHG Y 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.018 0.000 0.893 2 R CA 0.000 56.109 56.100 0.014 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 S N -0.575 115.133 115.700 0.013 0.000 2.599 3 S HA 0.459 4.929 4.470 -0.000 0.000 0.287 3 S C -0.208 174.388 174.600 -0.007 0.000 1.105 3 S CA -0.364 57.843 58.200 0.011 0.000 0.899 3 S CB 2.153 65.363 63.200 0.018 0.000 1.100 3 S HN 0.593 nan 8.310 nan 0.000 0.482 4 T N 1.825 116.364 114.554 -0.026 0.000 3.092 4 T HA 0.375 4.724 4.350 -0.000 0.000 0.258 4 T C -0.565 174.090 174.700 -0.075 0.000 1.031 4 T CA -0.008 62.063 62.100 -0.048 0.000 0.925 4 T CB -0.789 68.042 68.868 -0.061 0.000 1.036 4 T HN 0.757 nan 8.240 nan 0.000 0.544 5 K N -0.801 119.555 120.400 -0.072 0.000 2.774 5 K HA 0.455 4.774 4.320 -0.000 0.000 0.283 5 K C -2.211 174.349 176.600 -0.067 0.000 1.050 5 K CA -1.043 55.188 56.287 -0.093 0.000 0.872 5 K CB 0.799 33.185 32.500 -0.191 0.000 1.434 5 K HN -0.130 nan 8.250 nan 0.000 0.372 6 V N 2.285 122.164 119.914 -0.059 0.000 2.524 6 V HA 0.457 4.576 4.120 -0.000 0.000 0.297 6 V C -0.416 175.591 176.094 -0.146 0.000 1.035 6 V CA -0.715 61.526 62.300 -0.098 0.000 0.867 6 V CB 1.434 33.179 31.823 -0.129 0.000 1.004 6 V HN 0.775 nan 8.190 nan 0.000 0.426 7 I N 1.319 121.816 120.570 -0.122 0.000 2.441 7 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 7 I C -0.812 175.188 176.117 -0.196 0.000 0.994 7 I CA -0.488 60.779 61.300 -0.055 0.000 1.144 7 I CB 1.771 39.834 38.000 0.104 0.000 1.314 7 I HN 0.631 nan 8.210 nan 0.000 0.445 8 H N 6.414 125.526 119.070 0.069 0.000 2.504 8 H HA 0.650 5.205 4.556 -0.000 0.000 0.322 8 H C -0.554 174.806 175.328 0.054 0.000 1.055 8 H CA -0.494 55.587 56.048 0.055 0.000 1.231 8 H CB 1.316 31.103 29.762 0.042 0.000 1.417 8 H HN 0.508 nan 8.280 nan 0.000 0.472 9 I N 2.615 123.263 120.570 0.130 0.000 2.646 9 I HA 0.286 4.456 4.170 -0.000 0.000 0.299 9 I C -0.539 175.624 176.117 0.076 0.000 1.036 9 I CA -1.263 60.094 61.300 0.095 0.000 1.074 9 I CB 2.474 40.515 38.000 0.069 0.000 1.258 9 I HN 0.320 nan 8.210 nan 0.000 0.430 10 V N 5.151 125.103 119.914 0.063 0.000 2.334 10 V HA 0.629 4.749 4.120 -0.000 0.000 0.281 10 V C 0.346 176.462 176.094 0.038 0.000 1.016 10 V CA -0.190 62.138 62.300 0.047 0.000 0.832 10 V CB 1.141 32.989 31.823 0.041 0.000 0.999 10 V HN 0.866 nan 8.190 nan 0.000 0.439 11 G N 4.944 113.761 108.800 0.027 0.000 2.398 11 G HA2 0.449 4.408 3.960 -0.000 0.000 0.246 11 G HA3 0.449 4.408 3.960 -0.000 0.000 0.246 11 G C -0.464 174.449 174.900 0.021 0.000 1.289 11 G CA 0.249 45.360 45.100 0.018 0.000 0.869 11 G HN 1.289 nan 8.290 nan 0.000 0.543 12 C N 3.787 123.110 119.300 0.039 0.000 3.006 12 C HA 0.730 5.190 4.460 -0.000 0.000 0.359 12 C C -0.596 174.489 174.990 0.159 0.000 1.103 12 C CA -0.978 58.090 59.018 0.084 0.000 1.286 12 C CB 0.324 28.103 27.740 0.066 0.000 1.694 12 C HN 1.125 nan 8.230 nan 0.000 0.511 13 H N 3.061 122.194 119.070 0.105 0.000 2.622 13 H HA 0.851 5.407 4.556 -0.001 0.000 0.363 13 H C -0.600 174.811 175.328 0.139 0.000 1.151 13 H CA -0.721 55.395 56.048 0.112 0.000 1.184 13 H CB 2.014 31.851 29.762 0.125 0.000 1.643 13 H HN 0.895 nan 8.280 nan 0.000 0.531 14 A N 3.105 125.993 122.820 0.114 0.000 2.323 14 A HA 0.297 4.616 4.320 -0.000 0.000 0.305 14 A C 0.070 177.606 177.584 -0.080 0.000 1.275 14 A CA -0.751 51.256 52.037 -0.050 0.000 0.804 14 A CB 0.288 19.282 19.000 -0.010 0.000 1.152 14 A HN 0.911 nan 8.150 nan 0.000 0.487 15 E N 1.441 121.582 120.200 -0.098 0.000 2.539 15 E HA -0.303 4.047 4.350 -0.000 0.000 0.253 15 E C 1.088 177.653 176.600 -0.059 0.000 1.145 15 E CA 1.905 58.248 56.400 -0.096 0.000 0.738 15 E CB -1.733 27.741 29.700 -0.377 0.000 1.308 15 E HN 2.177 nan 8.360 nan 0.000 0.409 16 G N -0.533 108.204 108.800 -0.104 0.000 2.399 16 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.216 16 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.216 16 G C 0.005 174.951 174.900 0.076 0.000 1.096 16 G CA 0.065 45.164 45.100 -0.002 0.000 0.650 16 G HN 0.190 nan 8.290 nan 0.000 0.512 17 E N 1.651 121.888 120.200 0.061 0.000 2.328 17 E HA 0.408 4.758 4.350 -0.000 0.000 0.265 17 E C 0.733 177.362 176.600 0.049 0.000 1.057 17 E CA -0.088 56.323 56.400 0.018 0.000 0.916 17 E CB 1.312 30.990 29.700 -0.036 0.000 0.993 17 E HN 0.316 nan 8.360 nan 0.000 0.446 18 V N 2.551 122.503 119.914 0.064 0.000 2.655 18 V HA 0.248 4.368 4.120 -0.000 0.000 0.300 18 V C 1.122 177.257 176.094 0.069 0.000 1.044 18 V CA 0.706 63.074 62.300 0.112 0.000 1.095 18 V CB 1.176 33.078 31.823 0.133 0.000 0.952 18 V HN 0.770 nan 8.190 nan 0.000 0.485 19 G N 3.373 112.233 108.800 0.100 0.000 4.412 19 G HA2 0.293 4.253 3.960 -0.000 0.000 0.262 19 G HA3 0.293 4.253 3.960 -0.000 0.000 0.262 19 G C -0.576 174.378 174.900 0.090 0.000 1.142 19 G CA -0.572 44.587 45.100 0.097 0.000 0.783 19 G HN 0.632 nan 8.290 nan 0.000 0.533 20 D N 0.540 121.001 120.400 0.101 0.000 2.449 20 D HA 0.287 4.927 4.640 -0.000 0.000 0.236 20 D C 0.373 176.718 176.300 0.074 0.000 1.149 20 D CA 0.552 54.598 54.000 0.076 0.000 0.878 20 D CB 2.147 42.989 40.800 0.070 0.000 1.198 20 D HN 0.123 nan 8.370 nan 0.000 0.446 21 V N 2.383 122.333 119.914 0.060 0.000 2.656 21 V HA 0.364 4.484 4.120 -0.000 0.000 0.307 21 V C 0.305 176.445 176.094 0.076 0.000 1.051 21 V CA -0.845 61.492 62.300 0.062 0.000 0.893 21 V CB 1.773 33.614 31.823 0.030 0.000 0.999 21 V HN 0.331 nan 8.190 nan 0.000 0.426 22 I N 4.529 125.155 120.570 0.093 0.000 2.312 22 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 22 I C 1.024 177.201 176.117 0.100 0.000 1.031 22 I CA -0.159 61.204 61.300 0.105 0.000 1.293 22 I CB 1.613 39.682 38.000 0.116 0.000 1.403 22 I HN 0.653 nan 8.210 nan 0.000 0.484 23 V N 2.782 122.757 119.914 0.101 0.000 3.644 23 V HA 0.577 4.697 4.120 -0.000 0.000 0.267 23 V C 0.685 176.827 176.094 0.080 0.000 1.277 23 V CA 0.400 62.748 62.300 0.079 0.000 1.096 23 V CB -0.054 31.804 31.823 0.058 0.000 0.828 23 V HN 0.776 nan 8.190 nan 0.000 0.446 24 G N -2.286 106.595 108.800 0.134 0.000 2.616 24 G HA2 0.588 4.548 3.960 -0.000 0.000 0.294 24 G HA3 0.588 4.548 3.960 -0.000 0.000 0.294 24 G C 0.215 175.285 174.900 0.284 0.000 1.489 24 G CA 0.006 45.192 45.100 0.144 0.000 0.836 24 G HN 1.178 nan 8.290 nan 0.000 0.527 25 G N -1.581 107.346 108.800 0.212 0.000 2.278 25 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.210 25 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.210 25 G C 0.083 175.042 174.900 0.097 0.000 1.000 25 G CA 0.481 45.693 45.100 0.187 0.000 0.635 25 G HN 1.645 nan 8.290 nan 0.000 0.495 26 V N 2.235 122.205 119.914 0.093 0.000 2.357 26 V HA 0.765 4.884 4.120 -0.000 0.000 0.284 26 V C 0.805 176.930 176.094 0.053 0.000 1.018 26 V CA -0.274 62.067 62.300 0.069 0.000 0.841 26 V CB 1.153 33.027 31.823 0.085 0.000 0.991 26 V HN 1.095 nan 8.190 nan 0.000 0.437 27 A N 8.345 131.185 122.820 0.033 0.000 2.462 27 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 27 A C -1.925 175.662 177.584 0.005 0.000 1.076 27 A CA -1.025 51.021 52.037 0.015 0.000 0.773 27 A CB -0.169 18.830 19.000 -0.002 0.000 1.010 27 A HN 0.676 nan 8.150 nan 0.000 0.493 28 P HA 0.171 nan 4.420 nan 0.000 0.263 28 P C -2.495 174.763 177.300 -0.070 0.000 1.195 28 P CA -0.580 62.511 63.100 -0.016 0.000 0.762 28 P CB -0.394 31.299 31.700 -0.012 0.000 0.799 29 P HA 0.076 nan 4.420 nan 0.000 0.269 29 P C -2.132 174.979 177.300 -0.315 0.000 1.211 29 P CA -0.677 62.281 63.100 -0.237 0.000 0.781 29 P CB -0.886 30.751 31.700 -0.104 0.000 0.877 30 P HA 0.354 nan 4.420 nan 0.000 0.279 30 P C -0.364 176.789 177.300 -0.245 0.000 1.239 30 P CA 0.122 62.992 63.100 -0.383 0.000 0.789 30 P CB 0.993 32.400 31.700 -0.489 0.000 0.933 31 G N 1.981 110.708 108.800 -0.121 0.000 2.318 31 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.302 31 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.302 31 G C 0.118 175.007 174.900 -0.019 0.000 1.633 31 G CA -0.479 44.592 45.100 -0.048 0.000 0.965 31 G HN 0.318 nan 8.290 nan 0.000 0.698 32 E N -0.629 119.578 120.200 0.012 0.000 2.371 32 E HA 0.081 4.430 4.350 -0.000 0.000 0.194 32 E C 1.338 177.960 176.600 0.036 0.000 1.012 32 E CA 1.308 57.721 56.400 0.021 0.000 0.860 32 E CB 0.624 30.342 29.700 0.030 0.000 0.811 32 E HN 0.584 nan 8.360 nan 0.000 0.502 33 T N -1.087 113.502 114.554 0.057 0.000 2.907 33 T HA 0.329 4.679 4.350 -0.000 0.000 0.290 33 T C 1.204 175.952 174.700 0.080 0.000 1.066 33 T CA -0.658 61.491 62.100 0.082 0.000 1.012 33 T CB 1.756 70.705 68.868 0.135 0.000 1.184 33 T HN -0.273 nan 8.240 nan 0.000 0.522 34 V N 2.283 122.247 119.914 0.085 0.000 2.307 34 V HA -0.047 4.072 4.120 -0.000 0.000 0.245 34 V C 2.181 178.333 176.094 0.098 0.000 1.045 34 V CA 1.947 64.282 62.300 0.058 0.000 1.024 34 V CB -0.898 30.940 31.823 0.024 0.000 0.651 34 V HN 0.884 nan 8.190 nan 0.000 0.449 35 W N 1.511 122.798 121.300 -0.021 0.000 2.290 35 W HA -0.318 4.342 4.660 -0.001 0.000 0.328 35 W C 2.281 178.824 176.519 0.040 0.000 1.272 35 W CA 2.478 59.823 57.345 -0.001 0.000 1.262 35 W CB -0.274 29.191 29.460 0.007 0.000 1.151 35 W HN 0.347 nan 8.180 nan 0.000 0.473 36 E N 0.044 120.215 120.200 -0.050 0.000 2.118 36 E HA -0.300 4.049 4.350 -0.000 0.000 0.195 36 E C 2.241 178.780 176.600 -0.103 0.000 0.992 36 E CA 1.764 58.078 56.400 -0.142 0.000 0.804 36 E CB -0.484 29.236 29.700 0.034 0.000 0.741 36 E HN 0.516 nan 8.360 nan 0.000 0.458 37 Q N 0.106 119.877 119.800 -0.049 0.000 2.050 37 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 37 Q C 2.473 178.481 176.000 0.012 0.000 0.980 37 Q CA 1.840 57.638 55.803 -0.008 0.000 0.840 37 Q CB -0.140 28.588 28.738 -0.016 0.000 0.898 37 Q HN 0.268 nan 8.270 nan 0.000 0.424 38 S N 0.372 116.024 115.700 -0.081 0.000 2.368 38 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 38 S C 1.883 176.403 174.600 -0.134 0.000 1.030 38 S CA 1.040 59.182 58.200 -0.096 0.000 0.999 38 S CB -0.201 62.909 63.200 -0.150 0.000 0.844 38 S HN 0.146 nan 8.310 nan 0.000 0.459 39 R N 0.809 121.138 120.500 -0.285 0.000 2.097 39 R HA 0.037 4.377 4.340 -0.000 0.000 0.236 39 R C 1.988 178.240 176.300 -0.081 0.000 1.135 39 R CA 1.881 57.829 56.100 -0.253 0.000 0.934 39 R CB -1.480 28.612 30.300 -0.348 0.000 0.846 39 R HN 0.547 nan 8.270 nan 0.000 0.431 40 F N 0.751 120.619 119.950 -0.136 0.000 2.087 40 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 40 F C 1.836 177.602 175.800 -0.056 0.000 1.100 40 F CA 1.543 59.497 58.000 -0.077 0.000 1.226 40 F CB -0.178 38.787 39.000 -0.058 0.000 0.983 40 F HN -0.011 nan 8.300 nan 0.000 0.479 41 I N 0.521 121.167 120.570 0.127 0.000 2.335 41 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 41 I C 2.652 178.732 176.117 -0.063 0.000 1.129 41 I CA 1.495 62.828 61.300 0.055 0.000 1.402 41 I CB -2.085 35.973 38.000 0.098 0.000 1.069 41 I HN 0.304 nan 8.210 nan 0.000 0.424 42 A N 0.732 123.506 122.820 -0.077 0.000 1.930 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 42 A C 2.105 179.610 177.584 -0.132 0.000 1.176 42 A CA 1.456 53.446 52.037 -0.078 0.000 0.632 42 A CB -0.695 18.273 19.000 -0.052 0.000 0.819 42 A HN 0.509 nan 8.150 nan 0.000 0.445 43 N N -0.534 118.046 118.700 -0.200 0.000 2.132 43 N HA -0.112 4.628 4.740 -0.000 0.000 0.187 43 N C 1.516 176.856 175.510 -0.284 0.000 1.038 43 N CA 1.111 54.024 53.050 -0.228 0.000 0.846 43 N CB -0.240 38.100 38.487 -0.244 0.000 1.012 43 N HN 0.504 nan 8.380 nan 0.000 0.429 44 D N 0.419 120.537 120.400 -0.469 0.000 2.106 44 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 44 D C 0.839 177.010 176.300 -0.215 0.000 0.997 44 D CA 1.684 55.422 54.000 -0.438 0.000 0.834 44 D CB 0.157 40.556 40.800 -0.667 0.000 0.956 44 D HN 0.123 nan 8.370 nan 0.000 0.448 45 E N -2.832 117.274 120.200 -0.158 0.000 4.250 45 E HA -0.262 4.088 4.350 -0.000 0.000 0.325 45 E C 1.360 177.957 176.600 -0.006 0.000 0.640 45 E CA 1.714 58.068 56.400 -0.077 0.000 1.343 45 E CB -1.644 27.995 29.700 -0.101 0.000 1.759 45 E HN 0.381 nan 8.360 nan 0.000 0.401 46 T N 0.103 114.662 114.554 0.009 0.000 2.665 46 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 46 T C 1.660 176.453 174.700 0.155 0.000 1.035 46 T CA 1.764 63.932 62.100 0.114 0.000 1.151 46 T CB -0.355 68.570 68.868 0.094 0.000 0.862 46 T HN 0.260 nan 8.240 nan 0.000 0.438 47 L N 1.625 122.920 121.223 0.120 0.000 2.027 47 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 47 L C 2.468 179.440 176.870 0.171 0.000 1.074 47 L CA 1.614 56.549 54.840 0.158 0.000 0.745 47 L CB -0.516 41.624 42.059 0.135 0.000 0.898 47 L HN 0.114 nan 8.230 nan 0.000 0.433 48 R N -0.376 120.188 120.500 0.107 0.000 2.096 48 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 48 R C 1.978 178.320 176.300 0.069 0.000 1.127 48 R CA 1.798 57.942 56.100 0.074 0.000 0.968 48 R CB -0.973 29.349 30.300 0.035 0.000 0.861 48 R HN 0.561 nan 8.270 nan 0.000 0.440 49 N N 0.271 119.028 118.700 0.096 0.000 2.270 49 N HA -0.117 4.622 4.740 -0.000 0.000 0.181 49 N C 1.509 177.094 175.510 0.125 0.000 1.016 49 N CA 0.610 53.717 53.050 0.094 0.000 0.870 49 N CB -0.141 38.422 38.487 0.126 0.000 0.979 49 N HN 0.056 nan 8.380 nan 0.000 0.431 50 F N 1.881 121.865 119.950 0.056 0.000 2.102 50 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 50 F C 2.125 177.935 175.800 0.017 0.000 1.105 50 F CA 1.099 59.124 58.000 0.042 0.000 1.239 50 F CB -0.466 38.559 39.000 0.042 0.000 0.991 50 F HN -0.138 nan 8.300 nan 0.000 0.474 51 V N -1.452 118.431 119.914 -0.052 0.000 2.379 51 V HA -0.122 3.998 4.120 -0.000 0.000 0.243 51 V C 2.257 178.287 176.094 -0.106 0.000 1.035 51 V CA 1.477 63.709 62.300 -0.114 0.000 1.035 51 V CB -1.113 30.733 31.823 0.038 0.000 0.673 51 V HN 0.372 nan 8.190 nan 0.000 0.457 52 L N 0.706 121.895 121.223 -0.056 0.000 1.973 52 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 52 L C 1.440 178.238 176.870 -0.120 0.000 1.073 52 L CA 1.498 56.297 54.840 -0.068 0.000 0.746 52 L CB -0.952 41.076 42.059 -0.051 0.000 0.891 52 L HN 0.423 nan 8.230 nan 0.000 0.433 53 N N 0.440 119.062 118.700 -0.131 0.000 2.307 53 N HA -0.001 4.738 4.740 -0.000 0.000 0.230 53 N C -0.276 175.068 175.510 -0.276 0.000 1.297 53 N CA 0.009 52.940 53.050 -0.198 0.000 0.884 53 N CB 0.402 38.800 38.487 -0.148 0.000 1.115 53 N HN 0.162 nan 8.380 nan 0.000 0.436 54 K N 0.868 121.010 120.400 -0.431 0.000 2.118 54 K HA 0.127 4.447 4.320 -0.000 0.000 0.240 54 K C -1.683 174.669 176.600 -0.413 0.000 1.035 54 K CA -1.310 54.694 56.287 -0.472 0.000 0.899 54 K CB 0.374 32.440 32.500 -0.724 0.000 1.085 54 K HN 0.449 nan 8.250 nan 0.000 0.498 55 P HA 0.088 nan 4.420 nan 0.000 0.255 55 P C 0.048 177.268 177.300 -0.134 0.000 1.357 55 P CA 0.508 63.537 63.100 -0.118 0.000 0.839 55 P CB 0.340 32.057 31.700 0.029 0.000 1.356 56 R N -0.545 119.835 120.500 -0.201 0.000 2.206 56 R HA 0.268 4.608 4.340 -0.000 0.000 0.198 56 R C 0.961 177.165 176.300 -0.159 0.000 0.986 56 R CA 0.636 56.614 56.100 -0.204 0.000 1.029 56 R CB 0.412 30.502 30.300 -0.350 0.000 0.966 56 R HN 0.160 nan 8.270 nan 0.000 0.487 57 G N 0.020 108.721 108.800 -0.164 0.000 2.668 57 G HA2 0.444 4.403 3.960 -0.000 0.000 0.284 57 G HA3 0.444 4.403 3.960 -0.000 0.000 0.284 57 G C -0.312 174.517 174.900 -0.118 0.000 1.456 57 G CA -0.506 44.527 45.100 -0.112 0.000 1.214 57 G HN 0.183 nan 8.290 nan 0.000 0.568 58 G N 0.245 108.995 108.800 -0.082 0.000 2.794 58 G HA2 0.511 4.471 3.960 -0.000 0.000 0.249 58 G HA3 0.511 4.471 3.960 -0.000 0.000 0.249 58 G C 0.945 175.799 174.900 -0.077 0.000 1.236 58 G CA 0.328 45.379 45.100 -0.082 0.000 0.880 58 G HN 1.698 nan 8.290 nan 0.000 0.586 59 V N -2.642 117.210 119.914 -0.103 0.000 3.432 59 V HA 0.379 4.498 4.120 -0.000 0.000 0.304 59 V C 0.657 176.749 176.094 -0.004 0.000 1.107 59 V CA -0.634 61.565 62.300 -0.167 0.000 1.153 59 V CB -0.401 31.232 31.823 -0.317 0.000 1.072 59 V HN 0.993 nan 8.190 nan 0.000 0.485 60 F N -0.074 119.875 119.950 -0.002 0.000 2.555 60 F HA -0.075 4.452 4.527 -0.000 0.000 0.252 60 F C 0.455 176.311 175.800 0.094 0.000 1.036 60 F CA 1.726 59.753 58.000 0.046 0.000 0.963 60 F CB -1.006 38.022 39.000 0.048 0.000 1.076 60 F HN 0.999 nan 8.300 nan 0.000 0.832 61 R N 0.839 121.486 120.500 0.245 0.000 2.651 61 R HA 0.688 5.027 4.340 -0.000 0.000 0.278 61 R C -1.357 175.072 176.300 0.215 0.000 1.010 61 R CA -0.884 55.355 56.100 0.231 0.000 0.896 61 R CB 1.623 31.981 30.300 0.097 0.000 1.211 61 R HN 0.241 nan 8.270 nan 0.000 0.456 62 H N 0.647 119.768 119.070 0.086 0.000 2.670 62 H HA 0.654 5.210 4.556 -0.000 0.000 0.361 62 H C -1.299 174.074 175.328 0.075 0.000 1.169 62 H CA -0.627 55.474 56.048 0.087 0.000 1.198 62 H CB 2.394 32.213 29.762 0.096 0.000 1.700 62 H HN 0.295 nan 8.280 nan 0.000 0.542 63 V N 2.985 123.009 119.914 0.183 0.000 2.697 63 V HA 0.318 4.438 4.120 -0.000 0.000 0.296 63 V C -1.530 174.650 176.094 0.144 0.000 1.140 63 V CA -0.593 61.788 62.300 0.136 0.000 0.921 63 V CB 1.352 33.232 31.823 0.095 0.000 1.036 63 V HN 0.860 nan 8.190 nan 0.000 0.438 64 N N 5.119 123.905 118.700 0.144 0.000 2.443 64 N HA 0.565 5.305 4.740 -0.000 0.000 0.295 64 N C -1.145 174.462 175.510 0.160 0.000 1.076 64 N CA -0.456 52.698 53.050 0.175 0.000 0.919 64 N CB 2.706 41.288 38.487 0.159 0.000 1.176 64 N HN 0.605 nan 8.380 nan 0.000 0.487 65 L N 2.363 123.701 121.223 0.191 0.000 2.313 65 L HA 0.464 4.804 4.340 -0.000 0.000 0.283 65 L C -0.938 176.049 176.870 0.195 0.000 1.013 65 L CA -0.519 54.419 54.840 0.163 0.000 0.816 65 L CB 1.054 43.196 42.059 0.137 0.000 1.236 65 L HN 0.390 nan 8.230 nan 0.000 0.419 66 L N 5.881 127.200 121.223 0.159 0.000 2.349 66 L HA 0.618 4.958 4.340 -0.000 0.000 0.275 66 L C -0.315 176.629 176.870 0.124 0.000 1.115 66 L CA -0.541 54.397 54.840 0.163 0.000 0.820 66 L CB 1.373 43.501 42.059 0.115 0.000 1.135 66 L HN 0.587 nan 8.230 nan 0.000 0.445 67 V N 1.108 121.093 119.914 0.118 0.000 3.007 67 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 67 V C -2.712 173.420 176.094 0.064 0.000 1.120 67 V CA -2.639 59.706 62.300 0.074 0.000 0.980 67 V CB 1.723 33.578 31.823 0.053 0.000 1.033 67 V HN 0.472 nan 8.190 nan 0.000 0.429 68 P HA 0.284 nan 4.420 nan 0.000 0.264 68 P C -2.619 174.703 177.300 0.037 0.000 1.193 68 P CA -0.317 62.805 63.100 0.037 0.000 0.763 68 P CB -0.281 31.432 31.700 0.023 0.000 0.810 69 P HA 0.019 nan 4.420 nan 0.000 0.266 69 P C 0.604 177.922 177.300 0.029 0.000 1.195 69 P CA 0.381 63.505 63.100 0.040 0.000 0.768 69 P CB 0.481 32.208 31.700 0.044 0.000 0.838 70 K N 1.062 121.479 120.400 0.028 0.000 2.402 70 K HA 0.137 4.456 4.320 -0.000 0.000 0.204 70 K C -0.288 176.328 176.600 0.026 0.000 1.056 70 K CA 0.218 56.521 56.287 0.025 0.000 1.069 70 K CB 0.461 32.978 32.500 0.028 0.000 0.888 70 K HN 0.480 nan 8.250 nan 0.000 0.546 71 D N 0.565 120.981 120.400 0.027 0.000 2.308 71 D HA 0.215 4.854 4.640 -0.000 0.000 0.242 71 D C -1.871 174.445 176.300 0.026 0.000 1.059 71 D CA -2.153 51.863 54.000 0.026 0.000 0.830 71 D CB 2.069 42.885 40.800 0.027 0.000 1.161 71 D HN -0.256 nan 8.370 nan 0.000 0.494 72 P HA -0.180 nan 4.420 nan 0.000 0.217 72 P C -0.230 177.084 177.300 0.023 0.000 1.162 72 P CA 1.330 64.443 63.100 0.021 0.000 0.901 72 P CB 0.024 31.735 31.700 0.017 0.000 0.793 73 R N -0.467 120.048 120.500 0.025 0.000 4.071 73 R HA 0.643 4.983 4.340 -0.000 0.000 0.220 73 R C -0.577 175.745 176.300 0.037 0.000 1.614 73 R CA -0.325 55.791 56.100 0.028 0.000 1.505 73 R CB -0.261 30.054 30.300 0.024 0.000 1.384 73 R HN -0.058 nan 8.270 nan 0.000 0.758 74 A N 1.741 124.585 122.820 0.041 0.000 2.500 74 A HA 0.227 4.547 4.320 -0.000 0.000 0.288 74 A C -0.684 176.934 177.584 0.055 0.000 1.045 74 A CA -0.897 51.173 52.037 0.054 0.000 0.830 74 A CB 1.191 20.225 19.000 0.055 0.000 1.337 74 A HN 0.504 nan 8.150 nan 0.000 0.400 78 F N -0.886 119.095 119.950 0.052 0.000 2.711 78 F HA 0.848 5.375 4.527 -0.000 0.000 0.313 78 F C -0.934 174.902 175.800 0.061 0.000 1.141 78 F CA -1.691 56.342 58.000 0.055 0.000 0.941 78 F CB 1.562 40.594 39.000 0.053 0.000 1.349 78 F HN 0.667 nan 8.300 nan 0.000 0.464 79 I N 0.796 121.453 120.570 0.145 0.000 2.498 79 I HA 0.706 4.876 4.170 -0.000 0.000 0.290 79 I C -1.336 174.908 176.117 0.212 0.000 1.032 79 I CA -0.922 60.411 61.300 0.056 0.000 1.073 79 I CB 1.756 39.786 38.000 0.051 0.000 1.251 79 I HN 0.612 nan 8.210 nan 0.000 0.426 83 P HA -0.228 nan 4.420 nan 0.000 0.222 83 P C 0.608 177.893 177.300 -0.024 0.000 1.142 83 P CA 1.518 64.557 63.100 -0.102 0.000 0.788 83 P CB 0.316 31.969 31.700 -0.078 0.000 0.767 84 A N -1.916 120.936 122.820 0.053 0.000 1.944 84 A HA 0.166 4.486 4.320 -0.000 0.000 0.207 84 A C 1.195 178.846 177.584 0.112 0.000 1.265 84 A CA 0.731 52.851 52.037 0.139 0.000 0.712 84 A CB 0.067 19.293 19.000 0.375 0.000 0.915 84 A HN 0.100 nan 8.150 nan 0.000 0.470 85 D N -2.092 118.391 120.400 0.139 0.000 2.825 85 D HA 0.300 4.940 4.640 -0.000 0.000 0.327 85 D C -1.380 175.001 176.300 0.135 0.000 1.277 85 D CA 0.475 54.552 54.000 0.129 0.000 0.950 85 D CB 1.476 42.383 40.800 0.179 0.000 1.438 85 D HN 0.091 nan 8.370 nan 0.000 0.526 86 T N 0.026 114.677 114.554 0.162 0.000 3.053 86 T HA 0.528 4.878 4.350 -0.000 0.000 0.363 86 T C -2.447 172.348 174.700 0.158 0.000 1.239 86 T CA -1.350 60.826 62.100 0.128 0.000 1.071 86 T CB 1.130 70.041 68.868 0.071 0.000 1.089 86 T HN 0.080 nan 8.240 nan 0.000 0.527 87 P HA 0.299 nan 4.420 nan 0.000 0.272 87 P C -2.389 174.831 177.300 -0.134 0.000 1.230 87 P CA -1.275 61.804 63.100 -0.034 0.000 0.788 87 P CB 0.252 31.977 31.700 0.041 0.000 0.949 91 G N 2.212 110.983 108.800 -0.049 0.000 2.496 91 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 91 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 91 G C 1.696 176.581 174.900 -0.025 0.000 1.234 91 G CA 1.160 46.207 45.100 -0.088 0.000 0.807 91 G HN 1.144 nan 8.290 nan 0.000 0.543 92 S N 0.885 116.539 115.700 -0.077 0.000 2.407 92 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 92 S C 2.177 176.811 174.600 0.057 0.000 1.036 92 S CA 2.043 60.300 58.200 0.095 0.000 1.013 92 S CB -0.373 62.825 63.200 -0.004 0.000 0.820 92 S HN 0.435 nan 8.310 nan 0.000 0.476 93 N N 0.620 119.338 118.700 0.029 0.000 2.368 93 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 93 N C 1.896 177.361 175.510 -0.075 0.000 1.021 93 N CA 1.199 54.261 53.050 0.019 0.000 0.888 93 N CB -0.671 37.882 38.487 0.111 0.000 0.995 93 N HN 0.631 nan 8.380 nan 0.000 0.437 94 S N 0.619 116.299 115.700 -0.032 0.000 2.474 94 S HA 0.009 4.479 4.470 -0.000 0.000 0.235 94 S C 1.706 176.229 174.600 -0.129 0.000 0.997 94 S CA 0.337 58.461 58.200 -0.128 0.000 0.949 94 S CB -0.117 63.130 63.200 0.077 0.000 0.766 94 S HN 0.021 nan 8.310 nan 0.000 0.517 95 I N 1.296 121.834 120.570 -0.053 0.000 2.400 95 I HA 0.019 4.189 4.170 -0.000 0.000 0.248 95 I C 2.609 178.664 176.117 -0.104 0.000 1.109 95 I CA 0.092 61.359 61.300 -0.056 0.000 1.425 95 I CB -1.728 36.279 38.000 0.012 0.000 1.094 95 I HN 0.400 nan 8.210 nan 0.000 0.425 96 C N 0.378 119.627 119.300 -0.085 0.000 2.432 96 C HA -0.097 4.362 4.460 -0.000 0.000 0.277 96 C C 2.998 177.917 174.990 -0.119 0.000 1.249 96 C CA 0.495 59.468 59.018 -0.075 0.000 1.725 96 C CB -0.767 26.960 27.740 -0.022 0.000 2.028 96 C HN 0.303 nan 8.230 nan 0.000 0.477 97 V N 0.521 120.310 119.914 -0.209 0.000 2.332 97 V HA -0.221 3.898 4.120 -0.000 0.000 0.248 97 V C 2.551 178.517 176.094 -0.213 0.000 1.055 97 V CA 2.375 64.506 62.300 -0.281 0.000 1.038 97 V CB -0.766 30.659 31.823 -0.664 0.000 0.651 97 V HN 0.564 nan 8.190 nan 0.000 0.450 98 S N -0.459 115.118 115.700 -0.203 0.000 2.368 98 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 98 S C 2.082 176.616 174.600 -0.110 0.000 1.030 98 S CA 1.988 60.107 58.200 -0.135 0.000 0.999 98 S CB -0.315 62.816 63.200 -0.116 0.000 0.844 98 S HN 0.744 nan 8.310 nan 0.000 0.459 99 T N 1.726 116.209 114.554 -0.119 0.000 2.737 99 T HA -0.036 4.313 4.350 -0.000 0.000 0.265 99 T C 1.950 176.606 174.700 -0.074 0.000 1.038 99 T CA 1.217 63.250 62.100 -0.111 0.000 1.144 99 T CB -0.527 68.262 68.868 -0.132 0.000 0.866 99 T HN 0.185 nan 8.240 nan 0.000 0.434 100 V N 1.826 121.703 119.914 -0.061 0.000 2.255 100 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 100 V C 2.549 178.625 176.094 -0.031 0.000 1.051 100 V CA 1.584 63.864 62.300 -0.033 0.000 1.018 100 V CB -0.906 30.902 31.823 -0.024 0.000 0.641 100 V HN 0.398 nan 8.190 nan 0.000 0.445 101 L N -0.957 120.240 121.223 -0.042 0.000 1.991 101 L HA -0.274 4.066 4.340 -0.000 0.000 0.221 101 L C 2.464 179.319 176.870 -0.026 0.000 1.079 101 L CA 1.543 56.366 54.840 -0.028 0.000 0.778 101 L CB -0.763 41.276 42.059 -0.033 0.000 0.893 101 L HN 0.282 nan 8.230 nan 0.000 0.437 102 L N -0.680 120.520 121.223 -0.038 0.000 2.005 102 L HA -0.206 4.133 4.340 -0.000 0.000 0.207 102 L C 2.282 179.135 176.870 -0.029 0.000 1.072 102 L CA 1.760 56.578 54.840 -0.036 0.000 0.744 102 L CB -1.296 40.731 42.059 -0.053 0.000 0.895 102 L HN 0.280 nan 8.230 nan 0.000 0.433 103 D N -1.527 118.855 120.400 -0.031 0.000 2.264 103 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 103 D C 2.257 178.553 176.300 -0.006 0.000 0.966 103 D CA 0.992 54.982 54.000 -0.017 0.000 0.864 103 D CB 0.237 41.029 40.800 -0.013 0.000 0.933 103 D HN 0.187 nan 8.370 nan 0.000 0.499 104 S N -1.308 114.388 115.700 -0.006 0.000 2.501 104 S HA 0.198 4.668 4.470 -0.000 0.000 0.220 104 S C 1.523 176.122 174.600 -0.002 0.000 0.997 104 S CA 1.029 59.229 58.200 -0.000 0.000 0.919 104 S CB 0.158 63.359 63.200 0.003 0.000 0.778 104 S HN 0.388 nan 8.310 nan 0.000 0.523 105 G N 0.744 109.541 108.800 -0.005 0.000 2.175 105 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 105 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 105 G C 0.644 175.542 174.900 -0.002 0.000 0.982 105 G CA 0.394 45.492 45.100 -0.004 0.000 0.641 105 G HN 0.498 nan 8.290 nan 0.000 0.527 106 I N 0.598 121.167 120.570 -0.001 0.000 2.335 106 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 106 I C 1.199 177.319 176.117 0.005 0.000 1.129 106 I CA 1.247 62.549 61.300 0.003 0.000 1.402 106 I CB -0.122 37.882 38.000 0.007 0.000 1.069 106 I HN 0.202 nan 8.210 nan 0.000 0.424 107 I N -0.083 120.487 120.570 0.001 0.000 2.603 107 I HA 0.461 4.631 4.170 -0.000 0.000 0.300 107 I C 0.604 176.721 176.117 -0.001 0.000 1.017 107 I CA -1.211 60.090 61.300 0.003 0.000 1.098 107 I CB 1.116 39.117 38.000 0.002 0.000 1.279 107 I HN -0.079 nan 8.210 nan 0.000 0.437 111 E N 2.674 122.866 120.200 -0.014 0.000 2.202 111 E HA 0.431 4.780 4.350 -0.000 0.000 0.272 111 E C -1.334 175.260 176.600 -0.010 0.000 0.951 111 E CA -1.637 54.752 56.400 -0.019 0.000 0.813 111 E CB 1.548 31.238 29.700 -0.017 0.000 1.151 111 E HN 0.306 nan 8.360 nan 0.000 0.398 112 P HA 0.059 nan 4.420 nan 0.000 0.249 112 P C -0.106 177.165 177.300 -0.049 0.000 1.229 112 P CA 0.377 63.461 63.100 -0.027 0.000 0.788 112 P CB 0.499 32.187 31.700 -0.020 0.000 1.072 113 V N -0.879 119.003 119.914 -0.053 0.000 2.925 113 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 113 V C -1.514 174.498 176.094 -0.137 0.000 1.104 113 V CA -0.401 61.828 62.300 -0.119 0.000 0.954 113 V CB 2.509 34.257 31.823 -0.125 0.000 1.022 113 V HN 0.056 nan 8.190 nan 0.000 0.427 114 T N 3.859 118.268 114.554 -0.242 0.000 2.991 114 T HA 0.670 5.020 4.350 -0.000 0.000 0.303 114 T C -1.058 173.482 174.700 -0.267 0.000 1.015 114 T CA -0.292 61.711 62.100 -0.161 0.000 1.007 114 T CB 0.654 69.476 68.868 -0.076 0.000 1.034 114 T HN 0.906 nan 8.240 nan 0.000 0.446 118 L N 2.042 123.344 121.223 0.132 0.000 2.456 118 L HA 0.637 4.977 4.340 -0.000 0.000 0.257 118 L C 0.491 177.478 176.870 0.195 0.000 1.162 118 L CA -0.197 54.770 54.840 0.211 0.000 0.808 118 L CB 1.074 43.317 42.059 0.305 0.000 1.136 118 L HN 0.627 nan 8.230 nan 0.000 0.466 119 E N 0.932 121.238 120.200 0.177 0.000 2.402 119 E HA 0.464 4.814 4.350 -0.000 0.000 0.244 119 E C -1.013 175.433 176.600 -0.256 0.000 0.945 119 E CA -0.472 55.935 56.400 0.010 0.000 0.774 119 E CB 1.426 31.134 29.700 0.014 0.000 1.296 119 E HN 0.692 nan 8.360 nan 0.000 0.414 120 A N 4.350 126.931 122.820 -0.398 0.000 2.249 120 A HA 0.420 4.740 4.320 -0.000 0.000 0.281 120 A C -1.760 175.644 177.584 -0.300 0.000 1.127 120 A CA -1.039 50.539 52.037 -0.765 0.000 0.833 120 A CB -0.008 18.669 19.000 -0.537 0.000 1.140 120 A HN 0.504 nan 8.150 nan 0.000 0.502 121 P HA -0.101 nan 4.420 nan 0.000 0.215 121 P C 1.557 178.969 177.300 0.187 0.000 1.153 121 P CA 2.061 65.215 63.100 0.090 0.000 0.853 121 P CB 0.030 31.803 31.700 0.120 0.000 0.788 122 G N -1.682 107.144 108.800 0.043 0.000 2.443 122 G HA2 0.270 4.230 3.960 -0.000 0.000 0.219 122 G HA3 0.270 4.230 3.960 -0.000 0.000 0.219 122 G C 0.673 175.540 174.900 -0.056 0.000 1.131 122 G CA 0.792 45.859 45.100 -0.055 0.000 0.775 122 G HN 0.623 nan 8.290 nan 0.000 0.547 123 G N -0.822 107.964 108.800 -0.024 0.000 2.337 123 G HA2 0.341 4.301 3.960 -0.000 0.000 0.298 123 G HA3 0.341 4.301 3.960 -0.000 0.000 0.298 123 G C -0.427 174.478 174.900 0.007 0.000 1.335 123 G CA -0.523 44.574 45.100 -0.007 0.000 0.875 123 G HN 0.797 nan 8.290 nan 0.000 0.579 124 I N -0.788 119.797 120.570 0.024 0.000 2.813 124 I HA 0.625 4.795 4.170 -0.000 0.000 0.287 124 I C 0.340 176.496 176.117 0.064 0.000 1.196 124 I CA -0.420 60.906 61.300 0.044 0.000 1.421 124 I CB 0.571 38.597 38.000 0.042 0.000 1.365 124 I HN 0.643 nan 8.210 nan 0.000 0.591 125 I N 1.513 122.138 120.570 0.091 0.000 2.534 125 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 125 I C -0.600 175.574 176.117 0.094 0.000 1.077 125 I CA -0.779 60.581 61.300 0.100 0.000 1.051 125 I CB 1.965 40.048 38.000 0.138 0.000 1.234 125 I HN 0.569 nan 8.210 nan 0.000 0.425 126 E N 5.245 125.491 120.200 0.077 0.000 2.331 126 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 126 E C -0.821 175.823 176.600 0.074 0.000 1.036 126 E CA -0.643 55.803 56.400 0.077 0.000 0.864 126 E CB 2.773 32.516 29.700 0.070 0.000 1.035 126 E HN 0.486 nan 8.360 nan 0.000 0.408 127 V N 1.783 121.741 119.914 0.073 0.000 2.760 127 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 127 V C -0.386 175.719 176.094 0.019 0.000 1.077 127 V CA -0.804 61.519 62.300 0.039 0.000 0.910 127 V CB 2.040 33.873 31.823 0.017 0.000 1.008 127 V HN 0.672 nan 8.190 nan 0.000 0.424 128 E N 2.673 122.855 120.200 -0.029 0.000 2.186 128 E HA 0.703 5.053 4.350 -0.000 0.000 0.255 128 E C -0.527 175.979 176.600 -0.156 0.000 0.881 128 E CA -0.483 55.837 56.400 -0.132 0.000 0.752 128 E CB 1.480 31.145 29.700 -0.060 0.000 1.176 128 E HN 0.931 nan 8.360 nan 0.000 0.421 129 A N 4.393 127.093 122.820 -0.200 0.000 2.301 129 A HA 0.339 4.659 4.320 -0.000 0.000 0.312 129 A C -0.283 177.204 177.584 -0.162 0.000 1.182 129 A CA -0.544 51.398 52.037 -0.159 0.000 0.826 129 A CB 0.703 19.623 19.000 -0.133 0.000 1.134 129 A HN 0.744 nan 8.150 nan 0.000 0.501 130 E N 1.626 121.745 120.200 -0.135 0.000 2.079 130 E HA 0.285 4.634 4.350 -0.000 0.000 0.252 130 E C -1.136 175.403 176.600 -0.103 0.000 0.992 130 E CA -0.303 56.029 56.400 -0.113 0.000 0.829 130 E CB 0.557 30.195 29.700 -0.103 0.000 1.158 130 E HN 0.654 nan 8.360 nan 0.000 0.435 131 C N 2.671 121.917 119.300 -0.091 0.000 2.350 131 C HA 0.567 5.026 4.460 -0.000 0.000 0.348 131 C C 0.400 175.359 174.990 -0.053 0.000 1.260 131 C CA -0.741 58.233 59.018 -0.073 0.000 1.966 131 C CB -0.066 27.634 27.740 -0.066 0.000 2.380 131 C HN 0.708 nan 8.230 nan 0.000 0.535 132 R N 2.320 122.794 120.500 -0.043 0.000 2.522 132 R HA 0.251 4.590 4.340 -0.000 0.000 0.283 132 R C -0.414 175.874 176.300 -0.019 0.000 1.074 132 R CA -0.248 55.835 56.100 -0.029 0.000 0.925 132 R CB 0.432 30.715 30.300 -0.029 0.000 1.205 132 R HN 1.015 nan 8.270 nan 0.000 0.436 133 N N 2.748 121.440 118.700 -0.013 0.000 2.758 133 N HA -0.189 4.550 4.740 -0.000 0.000 0.248 133 N C -0.028 175.479 175.510 -0.006 0.000 1.076 133 N CA 0.682 53.728 53.050 -0.007 0.000 0.696 133 N CB -0.658 37.828 38.487 -0.002 0.000 0.979 133 N HN 1.079 nan 8.380 nan 0.000 0.550 134 G N 0.333 109.126 108.800 -0.011 0.000 2.314 134 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.292 134 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.292 134 G C -0.398 174.495 174.900 -0.011 0.000 1.059 134 G CA 0.953 46.046 45.100 -0.010 0.000 0.982 134 G HN 0.496 nan 8.290 nan 0.000 0.505 135 K N -0.697 119.689 120.400 -0.022 0.000 2.584 135 K HA 0.562 4.881 4.320 -0.000 0.000 0.260 135 K C -0.201 176.362 176.600 -0.062 0.000 0.949 135 K CA 0.045 56.314 56.287 -0.030 0.000 0.888 135 K CB 1.069 33.567 32.500 -0.004 0.000 1.330 135 K HN 1.104 nan 8.250 nan 0.000 0.432 136 A N 4.598 127.364 122.820 -0.090 0.000 2.438 136 A HA 0.173 4.493 4.320 -0.000 0.000 0.280 136 A C 1.026 178.502 177.584 -0.180 0.000 1.160 136 A CA 0.183 52.143 52.037 -0.129 0.000 0.821 136 A CB 0.074 18.989 19.000 -0.141 0.000 1.101 136 A HN 0.742 nan 8.150 nan 0.000 0.515 137 E N 1.991 122.097 120.200 -0.156 0.000 2.021 137 E HA -0.059 4.291 4.350 -0.000 0.000 0.189 137 E C 0.840 177.288 176.600 -0.253 0.000 0.980 137 E CA 0.855 57.151 56.400 -0.174 0.000 0.803 137 E CB 0.158 29.794 29.700 -0.107 0.000 0.766 137 E HN 0.722 nan 8.360 nan 0.000 0.449 138 R N 0.387 120.761 120.500 -0.209 0.000 2.686 138 R HA 0.365 4.705 4.340 -0.000 0.000 0.286 138 R C -1.195 174.991 176.300 -0.190 0.000 0.969 138 R CA -0.460 55.505 56.100 -0.225 0.000 0.898 138 R CB 1.207 31.399 30.300 -0.180 0.000 1.183 138 R HN -0.065 nan 8.270 nan 0.000 0.456 139 I N 2.427 122.883 120.570 -0.190 0.000 2.406 139 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 139 I C -0.538 175.532 176.117 -0.078 0.000 0.999 139 I CA -0.602 60.619 61.300 -0.133 0.000 1.124 139 I CB 1.820 39.739 38.000 -0.134 0.000 1.289 139 I HN 0.535 nan 8.210 nan 0.000 0.441 140 S N 5.320 120.989 115.700 -0.052 0.000 2.498 140 S HA 0.651 5.121 4.470 -0.000 0.000 0.317 140 S C -0.164 174.442 174.600 0.009 0.000 1.090 140 S CA -0.580 57.615 58.200 -0.009 0.000 1.089 140 S CB 1.980 65.177 63.200 -0.005 0.000 0.997 140 S HN 0.332 nan 8.310 nan 0.000 0.470 141 V N 3.499 123.433 119.914 0.032 0.000 2.555 141 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 141 V C 0.254 176.376 176.094 0.047 0.000 1.038 141 V CA -0.987 61.338 62.300 0.041 0.000 0.887 141 V CB 1.703 33.554 31.823 0.046 0.000 0.991 141 V HN 0.810 nan 8.190 nan 0.000 0.434 142 R N 3.838 124.368 120.500 0.051 0.000 2.408 142 R HA 0.247 4.587 4.340 -0.000 0.000 0.308 142 R C 0.390 176.718 176.300 0.046 0.000 1.210 142 R CA -0.121 56.006 56.100 0.046 0.000 1.115 142 R CB -0.078 30.250 30.300 0.048 0.000 1.127 142 R HN 0.917 nan 8.270 nan 0.000 0.523 143 N N 1.534 120.254 118.700 0.033 0.000 2.237 143 N HA -0.069 4.671 4.740 -0.000 0.000 0.222 143 N C 0.354 175.887 175.510 0.038 0.000 1.311 143 N CA -0.213 52.852 53.050 0.025 0.000 0.880 143 N CB 0.699 39.176 38.487 -0.017 0.000 1.106 143 N HN 0.304 nan 8.380 nan 0.000 0.435 144 V N -0.454 119.488 119.914 0.046 0.000 3.237 144 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 144 V C -2.096 174.067 176.094 0.116 0.000 1.096 144 V CA -1.411 60.943 62.300 0.090 0.000 1.130 144 V CB 0.194 32.092 31.823 0.126 0.000 1.048 144 V HN 0.653 nan 8.190 nan 0.000 0.484 145 P HA 0.128 nan 4.420 nan 0.000 0.262 145 P C -0.250 177.218 177.300 0.280 0.000 1.199 145 P CA 0.429 63.637 63.100 0.181 0.000 0.763 145 P CB 0.511 32.316 31.700 0.174 0.000 0.790 146 S N 3.050 118.851 115.700 0.168 0.000 2.654 146 S HA 0.838 5.307 4.470 -0.000 0.000 0.283 146 S C -0.101 174.618 174.600 0.198 0.000 1.180 146 S CA -0.281 57.976 58.200 0.095 0.000 1.021 146 S CB 0.373 63.538 63.200 -0.059 0.000 1.018 146 S HN 0.546 nan 8.310 nan 0.000 0.532 147 F N -1.543 118.510 119.950 0.172 0.000 2.773 147 F HA 0.808 5.334 4.527 -0.001 0.000 0.314 147 F C -1.201 174.691 175.800 0.153 0.000 1.160 147 F CA -1.639 56.428 58.000 0.113 0.000 0.920 147 F CB 0.659 39.693 39.000 0.057 0.000 1.323 147 F HN 0.577 nan 8.300 nan 0.000 0.457 148 A N 1.489 124.565 122.820 0.426 0.000 2.287 148 A HA 0.559 4.878 4.320 -0.000 0.000 0.317 148 A C -0.204 177.599 177.584 0.365 0.000 1.220 148 A CA -0.235 51.990 52.037 0.313 0.000 0.835 148 A CB 0.954 20.064 19.000 0.183 0.000 1.180 148 A HN 0.899 nan 8.150 nan 0.000 0.500 149 D N 1.486 122.112 120.400 0.376 0.000 2.129 149 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 149 D C 0.549 176.934 176.300 0.141 0.000 0.988 149 D CA 1.211 55.358 54.000 0.244 0.000 0.904 149 D CB 0.201 41.150 40.800 0.250 0.000 1.018 149 D HN 0.464 nan 8.370 nan 0.000 0.444 150 R N 0.004 120.592 120.500 0.146 0.000 2.536 150 R HA 0.579 4.918 4.340 -0.000 0.000 0.279 150 R C -0.684 175.673 176.300 0.096 0.000 1.001 150 R CA -0.585 55.575 56.100 0.099 0.000 1.027 150 R CB 1.255 31.612 30.300 0.095 0.000 1.096 150 R HN 0.270 nan 8.270 nan 0.000 0.502 151 L N 1.379 122.642 121.223 0.068 0.000 2.436 151 L HA 0.232 4.572 4.340 -0.000 0.000 0.268 151 L C -0.813 176.084 176.870 0.044 0.000 0.974 151 L CA -0.735 54.139 54.840 0.057 0.000 0.826 151 L CB 2.037 44.125 42.059 0.047 0.000 1.291 151 L HN 0.595 nan 8.230 nan 0.000 0.406 152 D N 2.198 122.624 120.400 0.042 0.000 3.003 152 D HA -0.116 4.524 4.640 -0.000 0.000 0.223 152 D C -0.386 175.934 176.300 0.034 0.000 1.204 152 D CA 1.320 55.341 54.000 0.034 0.000 0.828 152 D CB -0.315 40.500 40.800 0.026 0.000 0.918 152 D HN 0.654 nan 8.370 nan 0.000 0.401 153 A N 1.093 123.937 122.820 0.040 0.000 2.365 153 A HA 0.754 5.073 4.320 -0.000 0.000 0.318 153 A C -2.373 175.233 177.584 0.036 0.000 1.091 153 A CA -1.556 50.504 52.037 0.037 0.000 0.763 153 A CB 1.339 20.365 19.000 0.044 0.000 1.248 153 A HN 0.029 nan 8.150 nan 0.000 0.442 154 P HA 0.348 nan 4.420 nan 0.000 0.269 154 P C -1.031 176.288 177.300 0.032 0.000 1.217 154 P CA -0.013 63.104 63.100 0.028 0.000 0.783 154 P CB 0.403 32.117 31.700 0.023 0.000 0.898 155 L N 1.988 123.230 121.223 0.031 0.000 2.555 155 L HA 0.301 4.640 4.340 -0.000 0.000 0.264 155 L C -1.269 175.618 176.870 0.029 0.000 0.972 155 L CA -0.367 54.493 54.840 0.033 0.000 0.876 155 L CB 1.195 43.279 42.059 0.040 0.000 1.216 155 L HN 0.122 nan 8.230 nan 0.000 0.415 156 D N 3.383 123.798 120.400 0.025 0.000 2.398 156 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 156 D C -0.162 176.151 176.300 0.022 0.000 1.287 156 D CA 0.654 54.667 54.000 0.021 0.000 0.992 156 D CB 0.681 41.492 40.800 0.018 0.000 1.071 156 D HN 0.225 nan 8.370 nan 0.000 0.514 157 V N 3.311 123.239 119.914 0.023 0.000 2.364 157 V HA 0.122 4.242 4.120 -0.000 0.000 0.272 157 V C 1.598 177.704 176.094 0.020 0.000 1.036 157 V CA -0.166 62.148 62.300 0.024 0.000 0.880 157 V CB 1.146 32.986 31.823 0.027 0.000 0.991 157 V HN 0.702 nan 8.190 nan 0.000 0.460 158 T N 3.119 117.684 114.554 0.018 0.000 3.077 158 T HA -0.036 4.313 4.350 -0.000 0.000 0.269 158 T C 1.640 176.350 174.700 0.016 0.000 1.146 158 T CA 1.228 63.337 62.100 0.016 0.000 1.091 158 T CB -0.363 68.513 68.868 0.014 0.000 0.892 158 T HN 0.915 nan 8.240 nan 0.000 0.533 159 G N 1.272 110.084 108.800 0.019 0.000 2.575 159 G HA2 0.281 4.240 3.960 -0.000 0.000 0.215 159 G HA3 0.281 4.240 3.960 -0.000 0.000 0.215 159 G C 0.194 175.105 174.900 0.018 0.000 1.262 159 G CA 0.863 45.975 45.100 0.020 0.000 0.807 159 G HN 0.648 nan 8.290 nan 0.000 0.567 160 L N -1.428 119.807 121.223 0.019 0.000 2.705 160 L HA 0.552 4.892 4.340 -0.000 0.000 0.260 160 L C 0.218 177.099 176.870 0.018 0.000 0.921 160 L CA 0.856 55.706 54.840 0.017 0.000 0.948 160 L CB 1.149 43.218 42.059 0.017 0.000 1.427 160 L HN 1.360 nan 8.230 nan 0.000 0.432 161 G N 2.831 111.640 108.800 0.016 0.000 2.740 161 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.250 161 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.250 161 G C -0.440 174.471 174.900 0.018 0.000 1.358 161 G CA -0.113 44.997 45.100 0.016 0.000 0.897 161 G HN 0.904 nan 8.290 nan 0.000 0.567 162 T N 0.682 115.247 114.554 0.018 0.000 2.841 162 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 162 T C 0.560 175.274 174.700 0.022 0.000 1.000 162 T CA 0.307 62.419 62.100 0.020 0.000 0.977 162 T CB 1.334 70.213 68.868 0.019 0.000 0.979 162 T HN 1.201 nan 8.240 nan 0.000 0.446 166 D N 0.262 120.708 120.400 0.078 0.000 2.780 166 D HA 0.660 5.300 4.640 -0.000 0.000 0.242 166 D C -0.374 176.001 176.300 0.125 0.000 1.135 166 D CA -0.054 54.001 54.000 0.092 0.000 0.859 166 D CB 1.898 42.743 40.800 0.074 0.000 1.530 166 D HN 1.169 nan 8.370 nan 0.000 0.493 167 T N -1.388 113.265 114.554 0.164 0.000 2.824 167 T HA 0.835 5.185 4.350 -0.000 0.000 0.280 167 T C -0.270 174.594 174.700 0.274 0.000 0.995 167 T CA -0.745 61.494 62.100 0.232 0.000 1.009 167 T CB 1.546 70.594 68.868 0.301 0.000 0.955 167 T HN 0.663 nan 8.240 nan 0.000 0.452 168 A N 2.079 125.063 122.820 0.273 0.000 2.524 168 A HA 0.839 5.159 4.320 -0.000 0.000 0.286 168 A C -1.871 175.853 177.584 0.232 0.000 1.203 168 A CA -1.131 51.042 52.037 0.227 0.000 0.736 168 A CB 1.480 20.530 19.000 0.085 0.000 1.322 168 A HN 1.127 nan 8.150 nan 0.000 0.424 169 Y N -0.377 119.810 120.300 -0.188 0.000 2.330 169 Y HA 0.537 5.087 4.550 -0.000 0.000 0.324 169 Y C 0.081 175.783 175.900 -0.329 0.000 1.093 169 Y CA 0.025 57.959 58.100 -0.276 0.000 1.103 169 Y CB 1.679 39.865 38.460 -0.457 0.000 1.183 169 Y HN 0.968 nan 8.280 nan 0.000 0.433 170 G N 2.452 110.869 108.800 -0.637 0.000 4.904 170 G HA2 0.475 4.434 3.960 -0.000 0.000 0.265 170 G HA3 0.475 4.434 3.960 -0.000 0.000 0.265 170 G C 0.606 175.149 174.900 -0.595 0.000 1.227 170 G CA -0.109 44.678 45.100 -0.521 0.000 0.926 170 G HN 1.700 nan 8.290 nan 0.000 0.581 171 G N 0.053 108.192 108.800 -1.102 0.000 2.278 171 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.210 171 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.210 171 G C -0.221 174.273 174.900 -0.677 0.000 1.000 171 G CA 0.303 44.999 45.100 -0.673 0.000 0.635 171 G HN 0.836 nan 8.290 nan 0.000 0.495 172 D N -0.243 119.759 120.400 -0.664 0.000 2.623 172 D HA 0.535 5.175 4.640 -0.000 0.000 0.241 172 D C 0.020 176.318 176.300 -0.004 0.000 1.241 172 D CA 0.433 54.299 54.000 -0.223 0.000 0.788 172 D CB 1.179 42.001 40.800 0.037 0.000 1.413 172 D HN 0.569 nan 8.370 nan 0.000 0.429 173 S N 0.924 116.618 115.700 -0.011 0.000 2.474 173 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 173 S C -0.465 173.958 174.600 -0.295 0.000 1.227 173 S CA -0.412 57.628 58.200 -0.268 0.000 1.050 173 S CB 0.012 62.740 63.200 -0.786 0.000 0.939 173 S HN 0.277 nan 8.310 nan 0.000 0.490 174 F N 1.005 120.896 119.950 -0.098 0.000 2.620 174 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 174 F C -0.202 175.615 175.800 0.029 0.000 1.069 174 F CA -1.216 56.784 58.000 -0.001 0.000 0.953 174 F CB 2.149 41.153 39.000 0.008 0.000 1.322 174 F HN 0.489 nan 8.300 nan 0.000 0.479 175 V N 4.202 124.269 119.914 0.256 0.000 2.398 175 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 175 V C -1.022 175.175 176.094 0.172 0.000 1.014 175 V CA -0.503 61.904 62.300 0.178 0.000 0.838 175 V CB 0.473 32.370 31.823 0.125 0.000 1.018 175 V HN 0.563 nan 8.190 nan 0.000 0.432 176 I N 6.607 127.261 120.570 0.140 0.000 2.441 176 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 176 I C -0.002 176.162 176.117 0.078 0.000 1.049 176 I CA 0.209 61.567 61.300 0.096 0.000 1.381 176 I CB 1.560 39.589 38.000 0.048 0.000 1.409 176 I HN 0.429 nan 8.210 nan 0.000 0.523 177 V N 6.224 126.181 119.914 0.070 0.000 2.612 177 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 177 V C -0.964 175.159 176.094 0.049 0.000 1.059 177 V CA -0.717 61.619 62.300 0.059 0.000 0.886 177 V CB 1.815 33.676 31.823 0.063 0.000 1.007 177 V HN 0.767 nan 8.190 nan 0.000 0.426 178 D N 5.403 125.827 120.400 0.041 0.000 2.487 178 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 178 D C 1.148 177.469 176.300 0.035 0.000 1.154 178 D CA 0.784 54.805 54.000 0.035 0.000 0.876 178 D CB 2.000 42.819 40.800 0.030 0.000 1.161 178 D HN 0.823 nan 8.370 nan 0.000 0.478 179 A N 3.855 126.695 122.820 0.034 0.000 2.259 179 A HA 0.058 4.378 4.320 -0.000 0.000 0.212 179 A C 1.988 179.589 177.584 0.027 0.000 1.178 179 A CA 1.462 53.518 52.037 0.031 0.000 0.734 179 A CB -0.417 18.600 19.000 0.030 0.000 0.774 179 A HN 0.645 nan 8.150 nan 0.000 0.481 180 A N -0.500 122.335 122.820 0.026 0.000 1.872 180 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 180 A C 1.912 179.510 177.584 0.023 0.000 1.187 180 A CA 1.214 53.265 52.037 0.023 0.000 0.614 180 A CB -0.381 18.632 19.000 0.021 0.000 0.826 180 A HN 0.571 nan 8.150 nan 0.000 0.442 181 Q N -1.275 118.540 119.800 0.025 0.000 2.466 181 Q HA 0.092 4.431 4.340 -0.000 0.000 0.210 181 Q C 0.766 176.783 176.000 0.027 0.000 0.961 181 Q CA 0.306 56.124 55.803 0.025 0.000 0.953 181 Q CB 0.063 28.818 28.738 0.028 0.000 1.011 181 Q HN 0.611 nan 8.270 nan 0.000 0.516 182 I N -1.237 119.349 120.570 0.027 0.000 3.883 182 I HA 0.150 4.320 4.170 -0.000 0.000 0.305 182 I C 0.940 177.072 176.117 0.024 0.000 1.247 182 I CA 0.956 62.272 61.300 0.028 0.000 1.350 182 I CB 0.605 38.624 38.000 0.032 0.000 1.194 182 I HN 0.220 nan 8.210 nan 0.000 0.441 188 P HA 0.006 nan 4.420 nan 0.000 0.223 188 P C 1.160 178.491 177.300 0.051 0.000 1.151 188 P CA 1.144 64.268 63.100 0.041 0.000 0.787 188 P CB 0.271 31.994 31.700 0.038 0.000 0.788 189 G N 0.603 109.434 108.800 0.052 0.000 2.446 189 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 189 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 189 G C 1.694 176.632 174.900 0.063 0.000 1.168 189 G CA 0.566 45.704 45.100 0.064 0.000 0.771 189 G HN 0.229 nan 8.290 nan 0.000 0.551 190 Q N 0.510 120.341 119.800 0.051 0.000 1.990 190 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 190 Q C 3.030 179.058 176.000 0.047 0.000 0.980 190 Q CA 1.488 57.318 55.803 0.046 0.000 0.832 190 Q CB -0.861 27.899 28.738 0.037 0.000 0.897 190 Q HN 0.428 nan 8.270 nan 0.000 0.427 191 A N 1.275 124.122 122.820 0.044 0.000 2.076 191 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 191 A C 2.128 179.745 177.584 0.055 0.000 1.160 191 A CA 1.521 53.585 52.037 0.045 0.000 0.653 191 A CB -0.488 18.536 19.000 0.041 0.000 0.801 191 A HN 0.263 nan 8.150 nan 0.000 0.455 192 R N -0.555 119.985 120.500 0.066 0.000 2.062 192 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 192 R C 2.078 178.431 176.300 0.088 0.000 1.128 192 R CA 1.603 57.754 56.100 0.085 0.000 0.960 192 R CB -0.240 30.120 30.300 0.099 0.000 0.855 192 R HN 0.445 nan 8.270 nan 0.000 0.432 193 E N 0.591 120.839 120.200 0.081 0.000 2.118 193 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 193 E C 1.886 178.516 176.600 0.049 0.000 0.992 193 E CA 1.161 57.603 56.400 0.071 0.000 0.804 193 E CB -0.123 29.613 29.700 0.061 0.000 0.741 193 E HN 0.345 nan 8.360 nan 0.000 0.458 194 L N -0.493 120.757 121.223 0.045 0.000 1.973 194 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 194 L C 2.451 179.344 176.870 0.038 0.000 1.073 194 L CA 1.218 56.079 54.840 0.036 0.000 0.746 194 L CB -0.622 41.457 42.059 0.034 0.000 0.891 194 L HN 0.212 nan 8.230 nan 0.000 0.433 195 A N -0.667 122.181 122.820 0.047 0.000 1.978 195 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 195 A C 2.174 179.789 177.584 0.051 0.000 1.170 195 A CA 1.957 54.024 52.037 0.050 0.000 0.636 195 A CB -0.551 18.484 19.000 0.059 0.000 0.810 195 A HN 0.531 nan 8.150 nan 0.000 0.448 196 E N -0.047 120.185 120.200 0.052 0.000 1.998 196 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 196 E C 1.917 178.528 176.600 0.019 0.000 1.003 196 E CA 1.370 57.793 56.400 0.039 0.000 0.829 196 E CB -0.281 29.443 29.700 0.039 0.000 0.777 196 E HN 0.608 nan 8.360 nan 0.000 0.460 197 I N 1.032 121.608 120.570 0.010 0.000 2.145 197 I HA -0.287 3.883 4.170 -0.000 0.000 0.244 197 I C 2.596 178.720 176.117 0.011 0.000 1.075 197 I CA 1.403 62.703 61.300 0.000 0.000 1.332 197 I CB -0.836 37.162 38.000 -0.003 0.000 1.033 197 I HN 0.338 nan 8.210 nan 0.000 0.410 198 G N 0.566 109.379 108.800 0.020 0.000 2.475 198 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 198 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 198 G C 1.672 176.592 174.900 0.032 0.000 1.125 198 G CA 1.052 46.167 45.100 0.025 0.000 0.755 198 G HN 0.306 nan 8.290 nan 0.000 0.565 199 V N 0.185 120.123 119.914 0.040 0.000 2.515 199 V HA -0.075 4.045 4.120 -0.000 0.000 0.250 199 V C 2.727 178.856 176.094 0.060 0.000 1.058 199 V CA 1.998 64.332 62.300 0.056 0.000 1.064 199 V CB -0.247 31.616 31.823 0.067 0.000 0.675 199 V HN 0.210 nan 8.190 nan 0.000 0.461 200 K N -0.016 120.410 120.400 0.044 0.000 2.148 200 K HA 0.042 4.361 4.320 -0.000 0.000 0.204 200 K C 1.785 178.408 176.600 0.038 0.000 1.050 200 K CA 1.140 57.455 56.287 0.046 0.000 0.942 200 K CB -0.268 32.245 32.500 0.021 0.000 0.724 200 K HN 0.408 nan 8.250 nan 0.000 0.446 201 I N -0.165 120.421 120.570 0.027 0.000 2.130 201 I HA -0.261 3.908 4.170 -0.000 0.000 0.232 201 I C 1.807 177.940 176.117 0.027 0.000 1.064 201 I CA 1.493 62.805 61.300 0.020 0.000 1.338 201 I CB -0.570 37.438 38.000 0.015 0.000 1.084 201 I HN 0.125 nan 8.210 nan 0.000 0.404 202 T N 0.243 114.815 114.554 0.030 0.000 2.746 202 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 202 T C 0.836 175.559 174.700 0.039 0.000 1.039 202 T CA 1.245 63.364 62.100 0.032 0.000 1.142 202 T CB -0.246 68.642 68.868 0.032 0.000 0.866 202 T HN 0.173 nan 8.240 nan 0.000 0.444 203 K N 1.515 121.947 120.400 0.054 0.000 2.354 203 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 203 K C -0.693 175.954 176.600 0.079 0.000 1.062 203 K CA -0.381 55.947 56.287 0.068 0.000 0.971 203 K CB 1.337 33.893 32.500 0.093 0.000 1.305 203 K HN 0.297 nan 8.250 nan 0.000 0.449 212 R N 3.718 123.653 120.500 -0.942 0.000 2.647 212 R HA 0.287 4.627 4.340 -0.000 0.000 0.260 212 R C -2.408 173.535 176.300 -0.595 0.000 1.154 212 R CA -0.865 54.962 56.100 -0.455 0.000 1.029 212 R CB 1.385 31.545 30.300 -0.233 0.000 1.262 212 R HN 0.801 nan 8.270 nan 0.000 0.437 213 H N 5.323 124.269 119.070 -0.206 0.000 2.476 213 H HA 0.320 4.875 4.556 -0.001 0.000 0.328 213 H C -1.936 173.299 175.328 -0.155 0.000 1.073 213 H CA -1.971 54.019 56.048 -0.096 0.000 1.229 213 H CB 2.309 32.104 29.762 0.054 0.000 1.432 213 H HN 0.494 nan 8.280 nan 0.000 0.477 214 P HA 0.108 nan 4.420 nan 0.000 0.246 214 P C 0.093 177.359 177.300 -0.057 0.000 1.686 214 P CA 0.496 63.462 63.100 -0.224 0.000 0.867 214 P CB 0.102 31.573 31.700 -0.382 0.000 1.733 215 E N -1.303 119.000 120.200 0.171 0.000 2.195 215 E HA 0.106 4.456 4.350 -0.000 0.000 0.153 215 E C -0.190 176.333 176.600 -0.128 0.000 0.856 215 E CA -0.160 56.281 56.400 0.068 0.000 1.326 215 E CB 0.471 30.256 29.700 0.141 0.000 1.891 215 E HN -0.041 nan 8.360 nan 0.000 0.660 216 R N 0.330 120.733 120.500 -0.162 0.000 2.643 216 R HA 0.144 4.484 4.340 -0.000 0.000 0.269 216 R C -1.027 175.168 176.300 -0.174 0.000 1.037 216 R CA -0.611 55.160 56.100 -0.549 0.000 0.894 216 R CB 1.284 30.966 30.300 -1.029 0.000 1.238 216 R HN -0.021 nan 8.270 nan 0.000 0.459 217 D N 0.977 121.333 120.400 -0.074 0.000 2.403 217 D HA -0.063 4.577 4.640 -0.000 0.000 0.260 217 D C -0.451 176.138 176.300 0.481 0.000 1.243 217 D CA 0.270 54.446 54.000 0.294 0.000 0.918 217 D CB 0.125 41.218 40.800 0.489 0.000 0.939 217 D HN 0.229 nan 8.370 nan 0.000 0.507 218 W N 1.019 122.423 121.300 0.173 0.000 2.388 218 W HA 0.252 4.912 4.660 -0.000 0.000 0.308 218 W C -0.119 176.595 176.519 0.325 0.000 1.263 218 W CA -0.726 56.784 57.345 0.275 0.000 1.286 218 W CB 0.509 30.082 29.460 0.187 0.000 1.294 218 W HN -0.016 nan 8.180 nan 0.000 0.493 219 R N 5.265 125.824 120.500 0.098 0.000 2.795 219 R HA 0.127 4.467 4.340 -0.000 0.000 0.320 219 R C -0.424 175.955 176.300 0.131 0.000 1.223 219 R CA -0.206 55.993 56.100 0.165 0.000 1.305 219 R CB 0.353 30.721 30.300 0.113 0.000 1.318 219 R HN 0.477 nan 8.270 nan 0.000 0.636 220 H N -1.585 117.429 119.070 -0.094 0.000 2.935 220 H HA 0.212 4.768 4.556 -0.000 0.000 0.297 220 H C -1.461 173.704 175.328 -0.272 0.000 1.423 220 H CA -0.938 55.010 56.048 -0.168 0.000 1.161 220 H CB 0.812 30.387 29.762 -0.311 0.000 1.841 220 H HN -0.116 nan 8.280 nan 0.000 0.506 221 I N 2.460 122.909 120.570 -0.202 0.000 2.306 221 I HA 0.076 4.246 4.170 -0.000 0.000 0.288 221 I C 1.611 177.567 176.117 -0.268 0.000 1.036 221 I CA 0.003 61.130 61.300 -0.289 0.000 1.221 221 I CB 0.897 38.847 38.000 -0.084 0.000 1.385 221 I HN 0.782 nan 8.210 nan 0.000 0.472 222 S N 5.758 121.183 115.700 -0.459 0.000 2.356 222 S HA 0.053 4.522 4.470 -0.000 0.000 0.223 222 S C 0.433 174.412 174.600 -1.035 0.000 1.032 222 S CA 1.417 59.257 58.200 -0.600 0.000 1.005 222 S CB 0.238 63.132 63.200 -0.510 0.000 0.867 222 S HN 0.429 nan 8.310 nan 0.000 0.449 223 F N -1.173 118.581 119.950 -0.326 0.000 2.692 223 F HA 0.558 5.085 4.527 -0.000 0.000 0.320 223 F C -0.300 175.446 175.800 -0.090 0.000 1.123 223 F CA -1.293 56.578 58.000 -0.215 0.000 0.961 223 F CB 1.117 39.957 39.000 -0.267 0.000 1.383 223 F HN 0.006 nan 8.300 nan 0.000 0.483 224 C N 1.919 121.386 119.300 0.279 0.000 2.396 224 C HA 0.758 5.217 4.460 -0.000 0.000 0.321 224 C C -1.460 173.671 174.990 0.234 0.000 1.233 224 C CA -0.306 58.847 59.018 0.224 0.000 1.440 224 C CB 0.407 28.237 27.740 0.150 0.000 2.110 224 C HN 0.801 nan 8.230 nan 0.000 0.473 225 Q N 6.044 125.986 119.800 0.236 0.000 2.333 225 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 225 Q C -0.817 175.244 176.000 0.102 0.000 1.007 225 Q CA -0.782 55.119 55.803 0.164 0.000 0.810 225 Q CB 1.236 30.068 28.738 0.158 0.000 1.264 225 Q HN 0.626 nan 8.270 nan 0.000 0.452 226 I N 3.824 124.440 120.570 0.078 0.000 2.347 226 I HA 0.129 4.298 4.170 -0.000 0.000 0.294 226 I C 0.597 176.742 176.117 0.047 0.000 1.090 226 I CA 0.069 61.405 61.300 0.059 0.000 1.314 226 I CB -0.246 37.785 38.000 0.051 0.000 1.423 226 I HN 0.818 nan 8.210 nan 0.000 0.503 227 T N 3.317 117.897 114.554 0.043 0.000 2.944 227 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 227 T C -0.078 174.645 174.700 0.037 0.000 1.010 227 T CA -0.816 61.307 62.100 0.039 0.000 1.025 227 T CB 2.414 71.302 68.868 0.034 0.000 1.079 227 T HN 0.532 nan 8.240 nan 0.000 0.516 228 E N 0.564 120.788 120.200 0.040 0.000 2.359 228 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 228 E C -2.708 173.916 176.600 0.040 0.000 0.920 228 E CA -2.544 53.877 56.400 0.035 0.000 0.788 228 E CB 1.524 31.242 29.700 0.029 0.000 1.279 228 E HN 0.461 nan 8.360 nan 0.000 0.438 229 P HA -0.059 nan 4.420 nan 0.000 0.264 229 P C -0.934 176.391 177.300 0.042 0.000 1.183 229 P CA 0.093 63.214 63.100 0.035 0.000 0.763 229 P CB 0.400 32.115 31.700 0.025 0.000 0.807 230 V N 3.833 123.782 119.914 0.057 0.000 2.509 230 V HA 0.382 4.501 4.120 -0.000 0.000 0.284 230 V C 0.353 176.471 176.094 0.041 0.000 1.047 230 V CA -0.043 62.300 62.300 0.070 0.000 0.952 230 V CB 1.297 33.205 31.823 0.141 0.000 0.988 230 V HN 0.774 nan 8.190 nan 0.000 0.469 231 T N 5.055 119.618 114.554 0.015 0.000 2.934 231 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 231 T C -0.323 174.374 174.700 -0.005 0.000 1.005 231 T CA -0.688 61.412 62.100 0.001 0.000 1.041 231 T CB 1.212 70.072 68.868 -0.013 0.000 1.042 231 T HN 0.845 nan 8.240 nan 0.000 0.505 232 R N 0.719 121.217 120.500 -0.003 0.000 2.599 232 R HA 0.366 4.706 4.340 -0.000 0.000 0.295 232 R C 0.111 176.403 176.300 -0.013 0.000 0.963 232 R CA -0.498 55.598 56.100 -0.005 0.000 0.883 232 R CB 1.469 31.774 30.300 0.008 0.000 1.171 232 R HN 0.949 nan 8.270 nan 0.000 0.450 233 E N 2.158 122.345 120.200 -0.022 0.000 2.583 233 E HA 0.209 4.559 4.350 -0.000 0.000 0.213 233 E C 0.230 176.821 176.600 -0.015 0.000 0.989 233 E CA 0.356 56.743 56.400 -0.021 0.000 0.991 233 E CB 1.030 30.710 29.700 -0.033 0.000 1.040 233 E HN 0.996 nan 8.360 nan 0.000 0.481 234 G N 1.029 109.823 108.800 -0.010 0.000 1.838 234 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.067 234 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.067 234 G C -0.022 174.879 174.900 0.001 0.000 1.666 234 G CA 0.049 45.147 45.100 -0.004 0.000 1.135 234 G HN 0.143 nan 8.290 nan 0.000 0.333 235 D N 0.472 120.871 120.400 -0.001 0.000 2.503 235 D HA 0.385 5.025 4.640 -0.000 0.000 0.218 235 D C 0.219 176.519 176.300 -0.001 0.000 1.183 235 D CA 0.312 54.317 54.000 0.008 0.000 0.827 235 D CB 1.744 42.551 40.800 0.011 0.000 1.034 235 D HN 0.317 nan 8.370 nan 0.000 0.510 236 V N 2.018 121.916 119.914 -0.025 0.000 2.293 236 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 236 V C -0.233 175.810 176.094 -0.085 0.000 1.021 236 V CA -0.826 61.433 62.300 -0.068 0.000 0.815 236 V CB 1.132 32.895 31.823 -0.100 0.000 1.025 236 V HN -0.105 nan 8.190 nan 0.000 0.448 237 L N 4.209 125.392 121.223 -0.067 0.000 2.319 237 L HA 0.466 4.806 4.340 -0.000 0.000 0.280 237 L C 0.752 177.440 176.870 -0.304 0.000 1.099 237 L CA 0.762 55.564 54.840 -0.064 0.000 0.828 237 L CB 1.106 43.250 42.059 0.142 0.000 1.150 237 L HN 0.567 nan 8.230 nan 0.000 0.442 238 T N 2.522 116.938 114.554 -0.230 0.000 2.758 238 T HA 0.694 5.043 4.350 -0.000 0.000 0.285 238 T C 0.244 174.836 174.700 -0.179 0.000 0.981 238 T CA -0.649 61.270 62.100 -0.303 0.000 0.965 238 T CB 1.208 69.964 68.868 -0.185 0.000 0.927 238 T HN 0.742 nan 8.240 nan 0.000 0.448 239 G N 0.978 109.654 108.800 -0.207 0.000 2.513 239 G HA2 0.521 4.481 3.960 -0.000 0.000 0.317 239 G HA3 0.521 4.481 3.960 -0.000 0.000 0.317 239 G C 0.159 175.073 174.900 0.023 0.000 1.277 239 G CA -0.842 44.273 45.100 0.024 0.000 0.955 239 G HN 0.751 nan 8.290 nan 0.000 0.484 240 V N 0.269 120.201 119.914 0.030 0.000 2.847 240 V HA 0.271 4.390 4.120 -0.000 0.000 0.364 240 V C 0.324 176.440 176.094 0.037 0.000 1.374 240 V CA -1.208 61.105 62.300 0.022 0.000 1.542 240 V CB -1.619 30.209 31.823 0.009 0.000 1.471 240 V HN 0.625 nan 8.190 nan 0.000 0.557 241 N N 0.740 119.476 118.700 0.060 0.000 2.467 241 N HA 0.554 5.293 4.740 -0.000 0.000 0.262 241 N C -0.226 175.303 175.510 0.030 0.000 1.234 241 N CA -0.176 52.904 53.050 0.050 0.000 0.952 241 N CB 1.207 39.730 38.487 0.059 0.000 1.158 241 N HN 0.341 nan 8.380 nan 0.000 0.463 242 T N -0.087 114.483 114.554 0.026 0.000 3.097 242 T HA 0.219 4.569 4.350 -0.000 0.000 0.332 242 T C -0.344 174.376 174.700 0.033 0.000 1.269 242 T CA -0.739 61.371 62.100 0.017 0.000 1.076 242 T CB 1.281 70.155 68.868 0.010 0.000 1.209 242 T HN 0.572 nan 8.240 nan 0.000 0.474 255 T N -0.926 113.575 114.554 -0.088 0.000 5.474 255 T HA 0.300 4.649 4.350 -0.000 0.000 0.228 255 T C 1.150 175.686 174.700 -0.274 0.000 0.839 255 T CA 1.645 63.656 62.100 -0.149 0.000 1.834 255 T CB -1.310 67.498 68.868 -0.101 0.000 1.181 255 T HN 0.942 nan 8.240 nan 0.000 0.263 256 G N 0.990 109.453 108.800 -0.563 0.000 2.620 256 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.315 256 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.315 256 G C 1.198 175.837 174.900 -0.435 0.000 1.179 256 G CA 2.171 46.874 45.100 -0.661 0.000 0.971 256 G HN 1.183 nan 8.290 nan 0.000 0.544 257 T N 0.173 114.569 114.554 -0.263 0.000 3.113 257 T HA 0.301 4.651 4.350 -0.000 0.000 0.263 257 T C 2.334 176.771 174.700 -0.439 0.000 1.143 257 T CA 1.490 63.440 62.100 -0.250 0.000 1.090 257 T CB -0.361 68.444 68.868 -0.106 0.000 0.922 257 T HN 1.601 nan 8.240 nan 0.000 0.521 258 G N 1.649 110.167 108.800 -0.470 0.000 2.480 258 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 258 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 258 G C 2.029 176.594 174.900 -0.559 0.000 1.200 258 G CA 1.219 45.892 45.100 -0.713 0.000 0.782 258 G HN 0.799 nan 8.290 nan 0.000 0.554 259 C N 0.136 119.231 119.300 -0.342 0.000 2.432 259 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 259 C C 3.013 177.776 174.990 -0.378 0.000 1.249 259 C CA 1.321 60.157 59.018 -0.302 0.000 1.725 259 C CB -1.167 26.576 27.740 0.005 0.000 2.028 259 C HN 0.285 nan 8.230 nan 0.000 0.477 260 S N 1.752 117.270 115.700 -0.304 0.000 2.392 260 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 260 S C 2.300 176.721 174.600 -0.297 0.000 1.041 260 S CA 1.922 59.966 58.200 -0.261 0.000 1.026 260 S CB -0.666 62.397 63.200 -0.229 0.000 0.845 260 S HN 0.967 nan 8.310 nan 0.000 0.465 261 A N 1.384 123.971 122.820 -0.388 0.000 1.872 261 A HA 0.049 4.369 4.320 -0.000 0.000 0.214 261 A C 1.426 178.842 177.584 -0.280 0.000 1.187 261 A CA 0.517 52.351 52.037 -0.338 0.000 0.614 261 A CB -0.373 18.349 19.000 -0.464 0.000 0.826 261 A HN 0.413 nan 8.150 nan 0.000 0.442 265 V N 1.100 121.015 119.914 0.002 0.000 2.407 265 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 265 V C 2.387 178.489 176.094 0.013 0.000 1.041 265 V CA 1.860 64.173 62.300 0.022 0.000 1.040 265 V CB -0.620 31.203 31.823 -0.000 0.000 0.671 265 V HN 0.539 nan 8.190 nan 0.000 0.455 266 L N -0.020 121.187 121.223 -0.027 0.000 2.187 266 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 266 L C 2.495 179.385 176.870 0.034 0.000 1.100 266 L CA 1.706 56.537 54.840 -0.016 0.000 0.765 266 L CB -0.587 41.434 42.059 -0.064 0.000 0.904 266 L HN 0.531 nan 8.230 nan 0.000 0.437 267 H N -0.479 118.570 119.070 -0.035 0.000 2.548 267 H HA 0.097 4.653 4.556 -0.001 0.000 0.265 267 H C 1.628 176.958 175.328 0.003 0.000 0.969 267 H CA 0.847 56.888 56.048 -0.011 0.000 1.155 267 H CB 0.592 30.349 29.762 -0.010 0.000 1.394 267 H HN 0.279 nan 8.280 nan 0.000 0.570 268 A N 0.471 123.298 122.820 0.012 0.000 2.308 268 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 268 A C 1.463 179.018 177.584 -0.048 0.000 1.216 268 A CA -0.098 51.930 52.037 -0.015 0.000 0.864 268 A CB 0.122 19.161 19.000 0.065 0.000 0.902 268 A HN 0.247 nan 8.150 nan 0.000 0.499 269 K N -1.153 119.214 120.400 -0.056 0.000 2.536 269 K HA 0.288 4.607 4.320 -0.000 0.000 0.203 269 K C 0.783 177.349 176.600 -0.056 0.000 1.063 269 K CA 0.280 56.543 56.287 -0.041 0.000 1.063 269 K CB 0.615 33.106 32.500 -0.014 0.000 0.843 269 K HN 0.466 nan 8.250 nan 0.000 0.521 270 G N 2.040 110.777 108.800 -0.105 0.000 2.187 270 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 270 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 270 G C 0.008 174.883 174.900 -0.042 0.000 1.000 270 G CA 0.659 45.703 45.100 -0.092 0.000 0.718 270 G HN 0.373 nan 8.290 nan 0.000 0.519 274 A N 0.162 123.060 122.820 0.131 0.000 2.587 274 A HA 0.365 4.684 4.320 -0.000 0.000 0.233 274 A C 1.275 178.889 177.584 0.050 0.000 1.049 274 A CA 1.953 54.029 52.037 0.065 0.000 0.754 274 A CB -0.763 18.270 19.000 0.053 0.000 0.977 274 A HN 1.423 nan 8.150 nan 0.000 0.509 275 G N 1.151 109.973 108.800 0.036 0.000 2.157 275 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.248 275 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.248 275 G C 0.001 174.924 174.900 0.039 0.000 0.979 275 G CA 0.591 45.711 45.100 0.034 0.000 0.650 275 G HN 0.985 nan 8.290 nan 0.000 0.529 276 E N 0.465 120.695 120.200 0.049 0.000 2.197 276 E HA 0.528 4.877 4.350 -0.000 0.000 0.281 276 E C 0.758 177.397 176.600 0.064 0.000 0.995 276 E CA -0.950 55.483 56.400 0.055 0.000 0.808 276 E CB 0.502 30.244 29.700 0.070 0.000 1.093 276 E HN 0.549 nan 8.360 nan 0.000 0.394 277 R N 3.383 123.910 120.500 0.046 0.000 2.221 277 R HA 0.330 4.669 4.340 -0.000 0.000 0.327 277 R C -0.895 175.430 176.300 0.041 0.000 1.033 277 R CA -0.549 55.574 56.100 0.039 0.000 0.887 277 R CB 0.605 30.902 30.300 -0.005 0.000 1.057 277 R HN 0.341 nan 8.270 nan 0.000 0.455 278 F N 4.131 124.044 119.950 -0.061 0.000 2.408 278 F HA 0.468 4.994 4.527 -0.000 0.000 0.344 278 F C -0.595 175.140 175.800 -0.109 0.000 1.112 278 F CA -1.055 56.903 58.000 -0.071 0.000 1.096 278 F CB 1.012 39.982 39.000 -0.049 0.000 1.129 278 F HN 0.473 nan 8.300 nan 0.000 0.486 279 I N 5.945 125.964 120.570 -0.917 0.000 2.354 279 I HA 0.301 4.470 4.170 -0.000 0.000 0.286 279 I C 0.554 176.216 176.117 -0.758 0.000 1.007 279 I CA -0.598 60.296 61.300 -0.677 0.000 1.167 279 I CB 0.986 38.662 38.000 -0.540 0.000 1.320 279 I HN 0.769 nan 8.210 nan 0.000 0.458 280 G N 5.744 114.357 108.800 -0.313 0.000 2.442 280 G HA2 0.104 4.064 3.960 -0.000 0.000 0.249 280 G HA3 0.104 4.064 3.960 -0.000 0.000 0.249 280 G C -0.026 174.856 174.900 -0.031 0.000 1.263 280 G CA -0.419 44.642 45.100 -0.065 0.000 0.846 280 G HN 0.619 nan 8.290 nan 0.000 0.555 281 K N 0.679 121.071 120.400 -0.014 0.000 2.552 281 K HA -0.065 4.254 4.320 -0.000 0.000 0.276 281 K C 0.228 176.847 176.600 0.032 0.000 0.960 281 K CA 0.345 56.630 56.287 -0.004 0.000 0.961 281 K CB 0.069 32.575 32.500 0.009 0.000 0.902 281 K HN 0.334 nan 8.250 nan 0.000 0.515 282 S N 3.314 119.024 115.700 0.016 0.000 3.036 282 S HA 0.089 4.559 4.470 -0.000 0.000 0.301 282 S C 0.231 174.842 174.600 0.018 0.000 1.205 282 S CA -0.787 57.427 58.200 0.022 0.000 0.999 282 S CB -0.396 62.805 63.200 0.002 0.000 1.337 282 S HN 0.453 nan 8.310 nan 0.000 0.515 287 E N 3.350 123.559 120.200 0.016 0.000 2.046 287 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 287 E C -0.965 175.743 176.600 0.180 0.000 0.989 287 E CA -0.949 55.504 56.400 0.087 0.000 0.798 287 E CB 0.650 30.401 29.700 0.086 0.000 1.086 287 E HN 0.475 nan 8.360 nan 0.000 0.399 288 F N 3.584 123.581 119.950 0.077 0.000 2.538 288 F HA 0.027 4.553 4.527 -0.000 0.000 0.382 288 F C 0.507 176.402 175.800 0.158 0.000 1.069 288 F CA 0.494 58.549 58.000 0.092 0.000 1.138 288 F CB -0.103 38.919 39.000 0.037 0.000 1.068 288 F HN 0.568 nan 8.300 nan 0.000 0.556 289 H N 2.696 121.858 119.070 0.153 0.000 2.547 289 H HA 0.602 5.158 4.556 -0.001 0.000 0.362 289 H C -0.178 175.250 175.328 0.167 0.000 1.181 289 H CA -0.938 55.171 56.048 0.101 0.000 1.376 289 H CB 0.930 30.704 29.762 0.020 0.000 1.488 289 H HN 0.693 nan 8.280 nan 0.000 0.583 290 C N 1.047 120.465 119.300 0.198 0.000 3.268 290 C HA 0.645 5.105 4.460 -0.000 0.000 0.374 290 C C -0.790 174.275 174.990 0.125 0.000 1.126 290 C CA -1.293 57.824 59.018 0.165 0.000 1.162 290 C CB 1.026 28.871 27.740 0.176 0.000 1.503 290 C HN 0.960 nan 8.230 nan 0.000 0.538 291 R N 1.087 121.643 120.500 0.092 0.000 2.771 291 R HA 0.732 5.071 4.340 -0.000 0.000 0.274 291 R C -1.705 174.621 176.300 0.043 0.000 0.987 291 R CA -0.919 55.223 56.100 0.070 0.000 0.908 291 R CB 1.708 32.042 30.300 0.057 0.000 1.213 291 R HN 0.973 nan 8.270 nan 0.000 0.468 292 L N 4.132 125.373 121.223 0.031 0.000 2.334 292 L HA 0.110 4.449 4.340 -0.000 0.000 0.286 292 L C 0.582 177.451 176.870 -0.001 0.000 1.108 292 L CA 0.105 54.943 54.840 -0.005 0.000 0.875 292 L CB 0.589 42.636 42.059 -0.020 0.000 1.246 292 L HN 0.828 nan 8.230 nan 0.000 0.439 293 D N 3.232 123.633 120.400 0.001 0.000 2.087 293 D HA -0.170 4.469 4.640 -0.000 0.000 0.192 293 D C 0.554 176.853 176.300 -0.002 0.000 0.993 293 D CA 1.929 55.934 54.000 0.007 0.000 0.828 293 D CB 0.373 41.180 40.800 0.012 0.000 0.968 293 D HN 0.620 nan 8.370 nan 0.000 0.448 294 K N -2.427 117.962 120.400 -0.018 0.000 2.428 294 K HA 0.530 4.850 4.320 -0.000 0.000 0.279 294 K C -1.665 174.899 176.600 -0.060 0.000 1.041 294 K CA -1.027 55.246 56.287 -0.023 0.000 0.887 294 K CB 1.565 34.062 32.500 -0.006 0.000 1.535 294 K HN -0.182 nan 8.250 nan 0.000 0.417 295 V N 1.612 121.498 119.914 -0.046 0.000 2.495 295 V HA 0.474 4.593 4.120 -0.000 0.000 0.298 295 V C -1.104 174.979 176.094 -0.020 0.000 1.031 295 V CA -0.747 61.514 62.300 -0.065 0.000 0.871 295 V CB 0.991 32.800 31.823 -0.024 0.000 0.988 295 V HN 0.554 nan 8.190 nan 0.000 0.432 296 L N 3.794 125.008 121.223 -0.015 0.000 2.371 296 L HA 0.674 5.014 4.340 -0.000 0.000 0.262 296 L C -0.303 176.568 176.870 0.001 0.000 1.006 296 L CA -0.892 53.948 54.840 0.001 0.000 0.818 296 L CB 1.807 43.872 42.059 0.009 0.000 1.354 296 L HN 0.760 nan 8.230 nan 0.000 0.415 297 E N 1.442 121.638 120.200 -0.007 0.000 2.081 297 E HA 0.550 4.900 4.350 -0.000 0.000 0.281 297 E C -1.013 175.560 176.600 -0.046 0.000 0.986 297 E CA -0.483 55.903 56.400 -0.025 0.000 0.796 297 E CB 1.522 31.206 29.700 -0.026 0.000 1.085 297 E HN 0.409 nan 8.360 nan 0.000 0.398 298 L N 3.699 124.874 121.223 -0.079 0.000 2.319 298 L HA 0.572 4.911 4.340 -0.000 0.000 0.281 298 L C 0.607 177.336 176.870 -0.234 0.000 1.005 298 L CA 0.442 55.204 54.840 -0.129 0.000 0.828 298 L CB 1.103 43.100 42.059 -0.104 0.000 1.227 298 L HN 0.808 nan 8.230 nan 0.000 0.415 299 G N 3.673 112.358 108.800 -0.191 0.000 2.371 299 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.299 299 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.299 299 G C 0.822 175.603 174.900 -0.200 0.000 1.014 299 G CA 0.562 45.535 45.100 -0.212 0.000 1.097 299 G HN 1.959 nan 8.290 nan 0.000 0.512 300 G N -1.119 107.598 108.800 -0.140 0.000 2.370 300 G HA2 0.108 4.068 3.960 -0.000 0.000 0.293 300 G HA3 0.108 4.068 3.960 -0.000 0.000 0.293 300 G C 0.034 174.852 174.900 -0.136 0.000 0.992 300 G CA 1.333 46.364 45.100 -0.115 0.000 1.247 300 G HN 1.638 nan 8.290 nan 0.000 0.505 301 K N -0.109 120.211 120.400 -0.132 0.000 2.675 301 K HA 0.524 4.844 4.320 -0.000 0.000 0.280 301 K C -2.718 173.838 176.600 -0.074 0.000 0.993 301 K CA -1.245 54.966 56.287 -0.126 0.000 0.863 301 K CB 2.165 34.527 32.500 -0.230 0.000 1.438 301 K HN 0.020 nan 8.250 nan 0.000 0.389 302 P HA 0.467 nan 4.420 nan 0.000 0.278 302 P C -1.463 175.881 177.300 0.075 0.000 1.238 302 P CA -0.458 62.670 63.100 0.047 0.000 0.794 302 P CB 1.507 33.268 31.700 0.101 0.000 0.955 303 A N 3.127 125.985 122.820 0.062 0.000 2.594 303 A HA 0.726 5.045 4.320 -0.000 0.000 0.295 303 A C -0.466 177.104 177.584 -0.024 0.000 1.071 303 A CA -0.847 51.241 52.037 0.086 0.000 0.685 303 A CB 1.109 20.186 19.000 0.128 0.000 1.285 303 A HN 0.593 nan 8.150 nan 0.000 0.405 304 I N -1.308 119.236 120.570 -0.044 0.000 2.648 304 I HA 0.786 4.956 4.170 -0.000 0.000 0.304 304 I C 0.012 176.103 176.117 -0.042 0.000 1.009 304 I CA -0.569 60.656 61.300 -0.125 0.000 1.114 304 I CB 2.293 40.179 38.000 -0.191 0.000 1.293 304 I HN 0.391 nan 8.210 nan 0.000 0.449 305 S N 5.594 121.268 115.700 -0.044 0.000 2.695 305 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 305 S C -2.295 172.296 174.600 -0.014 0.000 1.203 305 S CA -1.472 56.722 58.200 -0.009 0.000 1.061 305 S CB -0.178 63.022 63.200 -0.000 0.000 1.152 305 S HN 0.477 nan 8.310 nan 0.000 0.495 306 P HA 0.191 nan 4.420 nan 0.000 0.271 306 P C -0.652 176.653 177.300 0.009 0.000 1.233 306 P CA -0.257 62.833 63.100 -0.018 0.000 0.789 306 P CB 0.423 32.097 31.700 -0.043 0.000 0.951 307 I N 2.473 123.058 120.570 0.025 0.000 2.649 307 I HA 0.187 4.357 4.170 -0.000 0.000 0.275 307 I C -0.493 175.665 176.117 0.069 0.000 1.153 307 I CA -0.589 60.737 61.300 0.044 0.000 1.069 307 I CB 0.591 38.620 38.000 0.048 0.000 1.227 307 I HN 0.165 nan 8.210 nan 0.000 0.505 308 I N 4.025 124.636 120.570 0.068 0.000 2.532 308 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 308 I C 0.751 176.952 176.117 0.140 0.000 1.014 308 I CA -0.260 61.111 61.300 0.119 0.000 1.340 308 I CB 1.252 39.298 38.000 0.077 0.000 1.422 308 I HN 0.549 nan 8.210 nan 0.000 0.528 309 S N 2.264 118.086 115.700 0.205 0.000 2.537 309 S HA 0.972 5.442 4.470 -0.000 0.000 0.270 309 S C -0.674 173.942 174.600 0.025 0.000 1.142 309 S CA -0.137 58.120 58.200 0.095 0.000 0.870 309 S CB 1.705 64.935 63.200 0.049 0.000 1.112 309 S HN 1.386 nan 8.310 nan 0.000 0.466 310 G N 1.409 110.119 108.800 -0.150 0.000 2.506 310 G HA2 0.584 4.543 3.960 -0.000 0.000 0.292 310 G HA3 0.584 4.543 3.960 -0.000 0.000 0.292 310 G C -2.048 172.602 174.900 -0.416 0.000 1.425 310 G CA -1.015 43.836 45.100 -0.415 0.000 0.788 310 G HN 0.775 nan 8.290 nan 0.000 0.490 311 R N -0.233 119.931 120.500 -0.560 0.000 2.343 311 R HA 0.692 5.032 4.340 -0.000 0.000 0.320 311 R C -0.377 175.223 176.300 -1.166 0.000 0.956 311 R CA -0.447 55.172 56.100 -0.802 0.000 0.836 311 R CB 1.940 31.767 30.300 -0.788 0.000 1.151 311 R HN 0.720 nan 8.270 nan 0.000 0.450 312 A N 3.889 126.087 122.820 -1.037 0.000 2.343 312 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 312 A C -1.273 175.917 177.584 -0.658 0.000 1.104 312 A CA -0.664 50.953 52.037 -0.701 0.000 0.768 312 A CB 1.034 19.864 19.000 -0.283 0.000 1.213 312 A HN 0.646 nan 8.150 nan 0.000 0.456 313 W N 2.317 123.686 121.300 0.115 0.000 2.666 313 W HA 0.486 5.145 4.660 -0.001 0.000 0.334 313 W C -0.564 176.025 176.519 0.117 0.000 1.051 313 W CA -0.795 56.628 57.345 0.131 0.000 1.224 313 W CB 1.900 31.477 29.460 0.195 0.000 1.405 313 W HN 0.434 nan 8.180 nan 0.000 0.513 314 V N 2.214 122.265 119.914 0.229 0.000 2.775 314 V HA 0.048 4.168 4.120 -0.000 0.000 0.299 314 V C 1.162 177.295 176.094 0.065 0.000 1.062 314 V CA 0.823 63.190 62.300 0.111 0.000 1.063 314 V CB 1.306 33.168 31.823 0.065 0.000 0.994 314 V HN 0.741 nan 8.190 nan 0.000 0.483 315 T N -0.443 114.107 114.554 -0.006 0.000 3.044 315 T HA 0.586 4.936 4.350 -0.000 0.000 0.260 315 T C 0.560 175.240 174.700 -0.032 0.000 1.019 315 T CA 0.363 62.423 62.100 -0.067 0.000 0.921 315 T CB 0.479 69.258 68.868 -0.147 0.000 1.053 315 T HN 1.449 nan 8.240 nan 0.000 0.533 316 G N 1.099 109.896 108.800 -0.004 0.000 2.302 316 G HA2 0.380 4.340 3.960 -0.000 0.000 0.276 316 G HA3 0.380 4.340 3.960 -0.000 0.000 0.276 316 G C -0.979 173.931 174.900 0.017 0.000 1.316 316 G CA -0.258 44.845 45.100 0.004 0.000 0.988 316 G HN 1.009 nan 8.290 nan 0.000 0.479 317 T N -2.536 112.031 114.554 0.022 0.000 2.900 317 T HA 0.944 5.294 4.350 -0.000 0.000 0.303 317 T C -0.268 174.453 174.700 0.036 0.000 1.142 317 T CA 0.422 62.545 62.100 0.038 0.000 1.007 317 T CB 1.614 70.511 68.868 0.048 0.000 1.156 317 T HN 2.411 nan 8.240 nan 0.000 0.490 318 S N 1.054 116.782 115.700 0.046 0.000 2.565 318 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 318 S C -1.887 172.728 174.600 0.026 0.000 1.153 318 S CA -1.051 57.167 58.200 0.031 0.000 0.835 318 S CB 2.017 65.224 63.200 0.011 0.000 1.122 318 S HN 1.017 nan 8.310 nan 0.000 0.462 319 Q N 2.685 122.480 119.800 -0.009 0.000 2.363 319 Q HA 0.475 4.815 4.340 -0.000 0.000 0.265 319 Q C -0.861 175.111 176.000 -0.047 0.000 1.032 319 Q CA -0.878 54.868 55.803 -0.095 0.000 0.746 319 Q CB 1.047 29.714 28.738 -0.119 0.000 1.237 319 Q HN 0.560 nan 8.270 nan 0.000 0.475 323 D N 6.289 126.734 120.400 0.075 0.000 2.417 323 D HA 0.262 4.902 4.640 -0.000 0.000 0.250 323 D C -1.763 174.552 176.300 0.026 0.000 1.166 323 D CA -1.518 52.508 54.000 0.043 0.000 0.881 323 D CB 1.955 42.783 40.800 0.046 0.000 1.164 323 D HN 0.388 nan 8.370 nan 0.000 0.467 324 P HA -0.123 nan 4.420 nan 0.000 0.219 324 P C 0.912 178.206 177.300 -0.011 0.000 1.146 324 P CA 1.142 64.237 63.100 -0.009 0.000 0.808 324 P CB 0.128 31.821 31.700 -0.012 0.000 0.779 325 S N -2.452 113.247 115.700 -0.003 0.000 2.634 325 S HA 0.035 4.504 4.470 -0.000 0.000 0.221 325 S C 0.648 175.243 174.600 -0.007 0.000 0.952 325 S CA -0.356 57.838 58.200 -0.010 0.000 0.930 325 S CB -0.905 62.292 63.200 -0.006 0.000 0.780 325 S HN -0.048 nan 8.310 nan 0.000 0.498 326 D N 3.784 124.192 120.400 0.013 0.000 2.338 326 D HA 0.195 4.835 4.640 -0.000 0.000 0.255 326 D C -1.017 175.278 176.300 -0.009 0.000 1.237 326 D CA -1.988 52.038 54.000 0.043 0.000 0.883 326 D CB 1.572 42.433 40.800 0.103 0.000 1.087 326 D HN 0.135 nan 8.370 nan 0.000 0.485 327 P HA -0.117 nan 4.420 nan 0.000 0.223 327 P C 0.066 177.098 177.300 -0.447 0.000 1.144 327 P CA 0.656 63.557 63.100 -0.332 0.000 0.783 327 P CB -0.015 31.375 31.700 -0.516 0.000 0.771 328 F N 1.470 121.449 119.950 0.047 0.000 2.550 328 F HA 0.319 4.846 4.527 -0.001 0.000 0.312 328 F C -1.035 174.803 175.800 0.063 0.000 1.256 328 F CA -2.423 55.632 58.000 0.090 0.000 1.182 328 F CB 0.503 39.601 39.000 0.163 0.000 1.383 328 F HN -0.074 nan 8.300 nan 0.000 0.541 329 P HA -0.197 nan 4.420 nan 0.000 0.221 329 P C 0.813 178.064 177.300 -0.082 0.000 1.145 329 P CA 1.791 64.844 63.100 -0.079 0.000 0.795 329 P CB 0.232 31.741 31.700 -0.318 0.000 0.775 330 H N -1.431 117.774 119.070 0.225 0.000 2.740 330 H HA 0.318 4.874 4.556 -0.000 0.000 0.265 330 H C 1.179 176.608 175.328 0.167 0.000 0.978 330 H CA 0.779 56.943 56.048 0.193 0.000 1.198 330 H CB 0.371 30.211 29.762 0.129 0.000 1.467 330 H HN 0.184 nan 8.280 nan 0.000 0.511 331 G N 1.460 110.453 108.800 0.321 0.000 2.764 331 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 331 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 331 G C -0.230 174.785 174.900 0.192 0.000 1.258 331 G CA -0.192 45.033 45.100 0.207 0.000 0.846 331 G HN 0.504 nan 8.290 nan 0.000 0.596 332 Y N 0.000 120.281 120.300 -0.032 0.000 2.660 332 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 332 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 332 Y CB 0.000 38.315 38.460 -0.242 0.000 1.050 332 Y HN 0.000 nan 8.280 nan 0.000 0.758