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 1s02_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSEG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV EAAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 Q N 1.107 120.877 119.800 -0.049 0.000 2.245 2 Q HA 0.731 5.071 4.340 -0.000 0.000 0.256 2 Q C -0.200 175.768 176.000 -0.054 0.000 0.942 2 Q CA -0.048 55.717 55.803 -0.064 0.000 0.896 2 Q CB 1.361 30.074 28.738 -0.041 0.000 1.272 2 Q HN 1.290 nan 8.270 nan 0.000 0.442 3 S N 1.487 117.144 115.700 -0.071 0.000 2.568 3 S HA 0.619 5.089 4.470 -0.000 0.000 0.302 3 S C -0.659 173.930 174.600 -0.017 0.000 1.082 3 S CA -0.822 57.354 58.200 -0.040 0.000 1.009 3 S CB 1.782 64.953 63.200 -0.049 0.000 1.069 3 S HN 0.441 nan 8.310 nan 0.000 0.500 4 V N 3.143 123.065 119.914 0.014 0.000 2.311 4 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 4 V C -2.314 173.813 176.094 0.055 0.000 1.022 4 V CA -1.681 60.638 62.300 0.033 0.000 0.830 4 V CB 0.437 32.286 31.823 0.044 0.000 1.012 4 V HN 0.794 nan 8.190 nan 0.000 0.452 5 P HA 0.004 nan 4.420 nan 0.000 0.265 5 P C 0.396 177.766 177.300 0.117 0.000 1.193 5 P CA 0.027 63.184 63.100 0.094 0.000 0.765 5 P CB 0.426 32.173 31.700 0.078 0.000 0.823 6 Y N 3.398 123.735 120.300 0.062 0.000 2.207 6 Y HA -0.204 4.346 4.550 -0.001 0.000 0.287 6 Y C 2.326 178.267 175.900 0.068 0.000 1.156 6 Y CA 2.462 60.594 58.100 0.054 0.000 1.182 6 Y CB -0.856 37.629 38.460 0.041 0.000 0.979 6 Y HN 0.505 nan 8.280 nan 0.000 0.521 7 G N -0.724 108.098 108.800 0.037 0.000 2.475 7 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 7 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 7 G C 1.727 176.624 174.900 -0.006 0.000 1.125 7 G CA 1.384 46.479 45.100 -0.009 0.000 0.755 7 G HN 0.383 nan 8.290 nan 0.000 0.565 8 V N 0.740 120.675 119.914 0.035 0.000 2.307 8 V HA -0.162 3.957 4.120 -0.000 0.000 0.245 8 V C 3.077 179.104 176.094 -0.113 0.000 1.045 8 V CA 2.199 64.508 62.300 0.014 0.000 1.024 8 V CB -0.471 31.368 31.823 0.027 0.000 0.651 8 V HN 0.368 nan 8.190 nan 0.000 0.449 9 S N -0.951 114.613 115.700 -0.228 0.000 2.382 9 S HA -0.272 4.198 4.470 -0.000 0.000 0.228 9 S C 2.001 176.368 174.600 -0.388 0.000 1.027 9 S CA 1.653 59.676 58.200 -0.294 0.000 0.991 9 S CB -0.308 62.714 63.200 -0.297 0.000 0.823 9 S HN 0.660 nan 8.310 nan 0.000 0.469 10 Q N 0.688 120.117 119.800 -0.619 0.000 2.170 10 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 10 Q C 1.849 177.736 176.000 -0.188 0.000 0.976 10 Q CA 1.357 56.892 55.803 -0.446 0.000 0.858 10 Q CB -0.185 28.286 28.738 -0.444 0.000 0.907 10 Q HN 0.806 nan 8.270 nan 0.000 0.433 11 I N -3.582 116.903 120.570 -0.141 0.000 3.883 11 I HA 0.124 4.293 4.170 -0.000 0.000 0.326 11 I C -0.454 175.625 176.117 -0.063 0.000 1.283 11 I CA -0.190 61.071 61.300 -0.066 0.000 1.161 11 I CB 0.559 38.549 38.000 -0.016 0.000 1.012 11 I HN -0.086 nan 8.210 nan 0.000 0.421 12 K N 0.507 120.849 120.400 -0.097 0.000 3.251 12 K HA -0.212 4.108 4.320 -0.000 0.000 0.282 12 K C 1.088 177.615 176.600 -0.123 0.000 1.201 12 K CA 0.863 57.094 56.287 -0.093 0.000 0.827 12 K CB -2.326 30.141 32.500 -0.056 0.000 1.286 12 K HN 0.635 nan 8.250 nan 0.000 0.503 13 A N 0.574 123.297 122.820 -0.162 0.000 1.883 13 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 13 A C -0.508 176.732 177.584 -0.572 0.000 1.186 13 A CA 1.650 53.518 52.037 -0.281 0.000 0.624 13 A CB -0.867 18.005 19.000 -0.214 0.000 0.822 13 A HN 0.311 nan 8.150 nan 0.000 0.444 14 P HA -0.135 nan 4.420 nan 0.000 0.220 14 P C 1.531 178.712 177.300 -0.198 0.000 1.144 14 P CA 1.682 64.554 63.100 -0.380 0.000 0.800 14 P CB -0.074 31.546 31.700 -0.134 0.000 0.772 15 A N -0.625 122.106 122.820 -0.148 0.000 1.898 15 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 15 A C 2.027 179.604 177.584 -0.013 0.000 1.181 15 A CA 1.234 53.240 52.037 -0.052 0.000 0.620 15 A CB -1.433 17.546 19.000 -0.035 0.000 0.819 15 A HN 0.049 nan 8.150 nan 0.000 0.442 16 L N -0.188 121.016 121.223 -0.033 0.000 2.046 16 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 16 L C 2.289 179.274 176.870 0.192 0.000 1.077 16 L CA 2.125 57.023 54.840 0.097 0.000 0.747 16 L CB -2.037 40.080 42.059 0.096 0.000 0.896 16 L HN 0.600 nan 8.230 nan 0.000 0.432 17 H N -1.051 118.052 119.070 0.055 0.000 2.353 17 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 17 H C 2.242 177.569 175.328 -0.001 0.000 1.103 17 H CA 1.237 57.298 56.048 0.022 0.000 1.293 17 H CB 0.096 29.863 29.762 0.008 0.000 1.372 17 H HN 0.277 nan 8.280 nan 0.000 0.501 18 S N 0.353 116.125 115.700 0.121 0.000 2.474 18 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 18 S C 1.534 176.153 174.600 0.031 0.000 0.997 18 S CA 0.826 59.060 58.200 0.056 0.000 0.949 18 S CB -0.012 63.211 63.200 0.038 0.000 0.766 18 S HN 0.500 nan 8.310 nan 0.000 0.517 19 E N 0.114 120.349 120.200 0.058 0.000 2.474 19 E HA 0.217 4.566 4.350 -0.000 0.000 0.194 19 E C 1.182 177.677 176.600 -0.174 0.000 1.041 19 E CA 0.268 56.694 56.400 0.042 0.000 0.874 19 E CB 0.200 30.030 29.700 0.218 0.000 0.914 19 E HN 0.493 nan 8.360 nan 0.000 0.498 20 G N 1.088 109.785 108.800 -0.171 0.000 2.131 20 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.223 20 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.223 20 G C -0.559 174.070 174.900 -0.451 0.000 0.990 20 G CA -0.346 44.567 45.100 -0.312 0.000 0.671 20 G HN 0.186 nan 8.290 nan 0.000 0.521 21 Y N 0.806 121.120 120.300 0.022 0.000 2.334 21 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 21 Y C 1.195 177.146 175.900 0.086 0.000 0.960 21 Y CA -0.123 57.987 58.100 0.017 0.000 1.164 21 Y CB 2.051 40.504 38.460 -0.012 0.000 1.155 21 Y HN 0.289 nan 8.280 nan 0.000 0.478 22 T N -1.639 113.001 114.554 0.144 0.000 3.332 22 T HA 0.388 4.738 4.350 -0.000 0.000 0.304 22 T C 0.986 175.715 174.700 0.049 0.000 0.971 22 T CA -0.058 62.074 62.100 0.054 0.000 0.954 22 T CB -0.035 68.748 68.868 -0.142 0.000 1.175 22 T HN 1.031 nan 8.240 nan 0.000 0.519 23 G N 1.623 110.476 108.800 0.089 0.000 2.182 23 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 23 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 23 G C 0.012 174.942 174.900 0.051 0.000 1.042 23 G CA -0.131 45.011 45.100 0.070 0.000 0.775 23 G HN 0.784 nan 8.290 nan 0.000 0.501 24 S N -0.268 115.458 115.700 0.042 0.000 2.549 24 S HA 0.348 4.818 4.470 -0.000 0.000 0.286 24 S C 1.184 175.809 174.600 0.041 0.000 1.314 24 S CA 0.514 58.731 58.200 0.028 0.000 1.062 24 S CB 0.445 63.650 63.200 0.009 0.000 0.865 24 S HN 0.766 nan 8.310 nan 0.000 0.498 25 N N -1.365 117.362 118.700 0.044 0.000 2.800 25 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 25 N C -0.913 174.639 175.510 0.070 0.000 1.078 25 N CA 0.248 53.331 53.050 0.055 0.000 0.804 25 N CB -1.071 37.441 38.487 0.042 0.000 1.135 25 N HN 0.329 nan 8.380 nan 0.000 0.565 26 V N 1.412 121.372 119.914 0.077 0.000 2.407 26 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 26 V C 0.430 176.600 176.094 0.126 0.000 1.037 26 V CA -0.305 62.046 62.300 0.085 0.000 0.900 26 V CB 1.615 33.482 31.823 0.073 0.000 0.983 26 V HN 0.038 nan 8.190 nan 0.000 0.459 27 K N 4.032 124.508 120.400 0.127 0.000 2.276 27 K HA 0.562 4.882 4.320 -0.000 0.000 0.285 27 K C -0.962 175.743 176.600 0.174 0.000 1.062 27 K CA -0.377 56.031 56.287 0.202 0.000 0.918 27 K CB 1.562 34.106 32.500 0.072 0.000 1.055 27 K HN 0.438 nan 8.250 nan 0.000 0.477 28 V N 2.481 122.556 119.914 0.267 0.000 2.448 28 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 28 V C -0.292 175.969 176.094 0.278 0.000 1.025 28 V CA -0.940 61.485 62.300 0.209 0.000 0.859 28 V CB 1.496 33.408 31.823 0.148 0.000 0.988 28 V HN 0.865 nan 8.190 nan 0.000 0.431 29 A N 4.723 127.671 122.820 0.213 0.000 2.276 29 A HA 0.742 5.061 4.320 -0.000 0.000 0.316 29 A C -0.497 177.181 177.584 0.157 0.000 1.229 29 A CA -0.457 51.719 52.037 0.233 0.000 0.851 29 A CB 1.121 20.263 19.000 0.237 0.000 1.165 29 A HN 0.678 nan 8.150 nan 0.000 0.513 30 V N 5.185 125.181 119.914 0.136 0.000 2.288 30 V HA 0.177 4.297 4.120 -0.000 0.000 0.266 30 V C -0.043 176.095 176.094 0.074 0.000 1.048 30 V CA 0.053 62.407 62.300 0.090 0.000 0.842 30 V CB 0.170 32.032 31.823 0.066 0.000 1.064 30 V HN 0.729 nan 8.190 nan 0.000 0.472 31 I N 5.028 125.650 120.570 0.087 0.000 2.278 31 I HA 0.351 4.520 4.170 -0.000 0.000 0.296 31 I C 0.313 176.490 176.117 0.100 0.000 1.121 31 I CA 0.587 61.934 61.300 0.079 0.000 1.267 31 I CB 0.190 38.247 38.000 0.095 0.000 1.447 31 I HN 0.618 nan 8.210 nan 0.000 0.509 32 D N 2.404 122.855 120.400 0.085 0.000 3.703 32 D HA 0.126 4.766 4.640 -0.000 0.000 0.315 32 D C 0.752 177.115 176.300 0.105 0.000 1.464 32 D CA -0.056 54.027 54.000 0.137 0.000 0.982 32 D CB 1.042 41.941 40.800 0.165 0.000 1.391 32 D HN 0.261 nan 8.370 nan 0.000 0.625 33 S N -0.171 115.611 115.700 0.136 0.000 2.650 33 S HA 0.481 4.951 4.470 -0.000 0.000 0.219 33 S C 0.971 175.594 174.600 0.039 0.000 0.960 33 S CA 0.942 59.197 58.200 0.092 0.000 0.925 33 S CB -0.108 63.170 63.200 0.130 0.000 0.775 33 S HN 0.934 nan 8.310 nan 0.000 0.525 34 G N 0.428 109.238 108.800 0.017 0.000 2.462 34 G HA2 0.081 4.040 3.960 -0.000 0.000 0.685 34 G HA3 0.081 4.040 3.960 -0.000 0.000 0.685 34 G C -1.279 173.632 174.900 0.017 0.000 1.295 34 G CA -0.648 44.434 45.100 -0.030 0.000 0.941 34 G HN 0.542 nan 8.290 nan 0.000 0.554 35 I N 0.230 120.820 120.570 0.032 0.000 2.548 35 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 35 I C -0.860 175.329 176.117 0.119 0.000 1.103 35 I CA -0.812 60.530 61.300 0.071 0.000 1.049 35 I CB 2.122 40.166 38.000 0.074 0.000 1.232 35 I HN 0.553 nan 8.210 nan 0.000 0.429 36 D N 4.161 124.615 120.400 0.091 0.000 2.356 36 D HA -0.010 4.630 4.640 -0.000 0.000 0.272 36 D C 1.338 177.696 176.300 0.097 0.000 1.337 36 D CA 0.312 54.369 54.000 0.095 0.000 0.970 36 D CB 0.961 41.811 40.800 0.084 0.000 1.092 36 D HN 0.606 nan 8.370 nan 0.000 0.516 37 S N 1.641 117.400 115.700 0.100 0.000 2.507 37 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 37 S C 1.731 176.324 174.600 -0.012 0.000 0.988 37 S CA 0.755 58.960 58.200 0.009 0.000 0.944 37 S CB -0.293 62.842 63.200 -0.107 0.000 0.762 37 S HN 0.386 nan 8.310 nan 0.000 0.526 38 S N 0.199 115.903 115.700 0.007 0.000 2.603 38 S HA 0.041 4.510 4.470 -0.000 0.000 0.220 38 S C 0.579 175.156 174.600 -0.038 0.000 0.967 38 S CA -0.413 57.772 58.200 -0.025 0.000 0.920 38 S CB -0.729 62.452 63.200 -0.032 0.000 0.773 38 S HN 0.645 nan 8.310 nan 0.000 0.529 39 H N 3.635 122.671 119.070 -0.058 0.000 2.800 39 H HA 0.256 4.812 4.556 -0.000 0.000 0.291 39 H C -1.688 173.608 175.328 -0.054 0.000 1.076 39 H CA -1.566 54.437 56.048 -0.075 0.000 1.452 39 H CB 1.678 31.381 29.762 -0.098 0.000 1.461 39 H HN 0.190 nan 8.280 nan 0.000 0.488 40 P HA -0.093 nan 4.420 nan 0.000 0.223 40 P C 0.743 178.152 177.300 0.181 0.000 1.151 40 P CA 0.811 63.963 63.100 0.086 0.000 0.787 40 P CB 0.519 32.227 31.700 0.014 0.000 0.788 41 D N -0.853 119.798 120.400 0.420 0.000 2.328 41 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 41 D C 0.209 176.536 176.300 0.044 0.000 1.072 41 D CA 0.182 54.309 54.000 0.211 0.000 0.850 41 D CB -0.187 40.786 40.800 0.288 0.000 0.922 41 D HN 0.136 nan 8.370 nan 0.000 0.516 42 L N 0.372 121.618 121.223 0.038 0.000 2.381 42 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 42 L C -0.337 176.523 176.870 -0.017 0.000 0.997 42 L CA -1.104 53.720 54.840 -0.026 0.000 0.818 42 L CB 2.371 44.393 42.059 -0.061 0.000 1.310 42 L HN -0.295 nan 8.230 nan 0.000 0.416 43 K N 2.156 122.533 120.400 -0.038 0.000 2.502 43 K HA 0.621 4.941 4.320 -0.000 0.000 0.254 43 K C -1.658 174.897 176.600 -0.074 0.000 0.947 43 K CA -0.489 55.766 56.287 -0.053 0.000 0.834 43 K CB 1.863 34.333 32.500 -0.049 0.000 1.112 43 K HN 0.343 nan 8.250 nan 0.000 0.427 44 V N 4.112 123.971 119.914 -0.092 0.000 2.427 44 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 44 V C 0.893 176.882 176.094 -0.176 0.000 1.034 44 V CA -0.221 62.014 62.300 -0.108 0.000 0.893 44 V CB 1.130 32.935 31.823 -0.031 0.000 0.982 44 V HN 1.032 nan 8.190 nan 0.000 0.452 45 A N 3.442 126.074 122.820 -0.314 0.000 2.030 45 A HA 0.662 4.981 4.320 -0.000 0.000 0.215 45 A C 1.070 178.454 177.584 -0.334 0.000 1.164 45 A CA 1.051 52.843 52.037 -0.409 0.000 0.697 45 A CB -0.024 18.612 19.000 -0.607 0.000 0.827 45 A HN 1.324 nan 8.150 nan 0.000 0.457 46 G N -3.661 104.977 108.800 -0.269 0.000 2.325 46 G HA2 0.592 4.552 3.960 -0.000 0.000 0.295 46 G HA3 0.592 4.552 3.960 -0.000 0.000 0.295 46 G C -0.389 174.736 174.900 0.375 0.000 1.274 46 G CA 0.069 45.319 45.100 0.250 0.000 0.857 46 G HN 1.582 nan 8.290 nan 0.000 0.499 47 G N -2.028 106.972 108.800 0.332 0.000 2.320 47 G HA2 0.792 4.752 3.960 -0.000 0.000 0.297 47 G HA3 0.792 4.752 3.960 -0.000 0.000 0.297 47 G C -1.079 173.532 174.900 -0.482 0.000 1.344 47 G CA 0.882 45.868 45.100 -0.190 0.000 0.851 47 G HN 2.376 nan 8.290 nan 0.000 0.567 48 A N -0.962 121.370 122.820 -0.814 0.000 2.604 48 A HA 0.919 5.239 4.320 -0.000 0.000 0.295 48 A C -0.566 176.666 177.584 -0.586 0.000 1.067 48 A CA 0.338 51.943 52.037 -0.719 0.000 0.683 48 A CB 1.554 19.838 19.000 -1.194 0.000 1.281 48 A HN 2.043 nan 8.150 nan 0.000 0.407 49 S N 0.975 116.428 115.700 -0.411 0.000 2.454 49 S HA 0.566 5.035 4.470 -0.000 0.000 0.306 49 S C 0.388 174.815 174.600 -0.287 0.000 1.100 49 S CA -0.610 57.390 58.200 -0.333 0.000 1.087 49 S CB 0.490 63.514 63.200 -0.292 0.000 1.019 49 S HN 0.535 nan 8.310 nan 0.000 0.480 50 M N 3.893 123.329 119.600 -0.273 0.000 2.371 50 M HA 0.250 4.730 4.480 -0.000 0.000 0.246 50 M C -0.254 175.708 176.300 -0.563 0.000 1.103 50 M CA 0.271 55.413 55.300 -0.263 0.000 1.010 50 M CB -0.094 32.452 32.600 -0.090 0.000 1.457 50 M HN 0.335 nan 8.290 nan 0.000 0.486 51 V N 2.971 122.529 119.914 -0.593 0.000 2.334 51 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 51 V C -1.504 174.201 176.094 -0.648 0.000 1.040 51 V CA -0.948 60.782 62.300 -0.950 0.000 0.866 51 V CB 0.785 32.237 31.823 -0.618 0.000 1.019 51 V HN 0.103 nan 8.190 nan 0.000 0.468 52 P HA -0.119 nan 4.420 nan 0.000 0.219 52 P C 1.448 178.610 177.300 -0.231 0.000 1.146 52 P CA 1.365 64.256 63.100 -0.348 0.000 0.808 52 P CB 0.195 31.755 31.700 -0.233 0.000 0.779 53 S N -2.107 113.445 115.700 -0.247 0.000 2.548 53 S HA 0.106 4.575 4.470 -0.000 0.000 0.215 53 S C 0.575 175.104 174.600 -0.118 0.000 0.976 53 S CA -0.034 58.091 58.200 -0.124 0.000 0.908 53 S CB -0.419 62.747 63.200 -0.057 0.000 0.781 53 S HN 0.156 nan 8.310 nan 0.000 0.519 54 E N 1.704 121.803 120.200 -0.169 0.000 2.923 54 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 54 E C -0.065 176.434 176.600 -0.168 0.000 1.157 54 E CA -0.073 56.246 56.400 -0.136 0.000 0.795 54 E CB 1.017 30.647 29.700 -0.118 0.000 1.454 54 E HN 0.456 nan 8.360 nan 0.000 0.386 55 T N -1.211 113.257 114.554 -0.143 0.000 3.113 55 T HA -0.056 4.293 4.350 -0.000 0.000 0.263 55 T C 0.756 175.368 174.700 -0.147 0.000 1.143 55 T CA 0.165 62.176 62.100 -0.149 0.000 1.090 55 T CB -0.043 68.760 68.868 -0.108 0.000 0.922 55 T HN 0.053 nan 8.240 nan 0.000 0.521 56 N N 2.479 121.103 118.700 -0.125 0.000 2.457 56 N HA 0.271 5.011 4.740 -0.000 0.000 0.250 56 N C -1.800 173.577 175.510 -0.222 0.000 0.982 56 N CA -2.551 50.425 53.050 -0.123 0.000 0.941 56 N CB 2.168 40.646 38.487 -0.015 0.000 1.120 56 N HN 0.026 nan 8.380 nan 0.000 0.505 57 P HA -0.038 nan 4.420 nan 0.000 0.223 57 P C 0.567 177.598 177.300 -0.448 0.000 1.151 57 P CA 0.854 63.629 63.100 -0.542 0.000 0.787 57 P CB 0.001 31.223 31.700 -0.795 0.000 0.788 58 F N -0.124 119.795 119.950 -0.051 0.000 2.804 58 F HA 0.203 4.730 4.527 -0.000 0.000 0.303 58 F C 1.453 177.238 175.800 -0.024 0.000 1.154 58 F CA 0.065 58.043 58.000 -0.036 0.000 1.401 58 F CB -0.621 38.358 39.000 -0.033 0.000 1.106 58 F HN -0.020 nan 8.300 nan 0.000 0.568 59 Q N 1.432 121.276 119.800 0.074 0.000 2.413 59 Q HA 0.138 4.478 4.340 -0.000 0.000 0.258 59 Q C -1.278 174.736 176.000 0.023 0.000 1.037 59 Q CA -0.508 55.325 55.803 0.049 0.000 0.764 59 Q CB 0.761 29.515 28.738 0.027 0.000 1.217 59 Q HN 0.004 nan 8.270 nan 0.000 0.490 60 D N 3.243 123.669 120.400 0.043 0.000 2.441 60 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 60 D C -0.007 176.322 176.300 0.048 0.000 1.156 60 D CA -0.165 53.862 54.000 0.046 0.000 0.896 60 D CB 0.636 41.474 40.800 0.064 0.000 1.028 60 D HN 0.480 nan 8.370 nan 0.000 0.509 61 N N 3.067 121.790 118.700 0.038 0.000 2.398 61 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 61 N C 0.834 176.374 175.510 0.050 0.000 1.122 61 N CA 0.064 53.137 53.050 0.037 0.000 0.866 61 N CB 0.296 38.797 38.487 0.023 0.000 0.970 61 N HN 0.544 nan 8.380 nan 0.000 0.462 62 N N 0.033 118.775 118.700 0.070 0.000 2.460 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.193 62 N C -0.161 175.428 175.510 0.131 0.000 1.080 62 N CA 0.521 53.621 53.050 0.083 0.000 0.869 62 N CB 0.620 39.152 38.487 0.074 0.000 1.201 62 N HN -0.161 nan 8.380 nan 0.000 0.457 63 S N -1.017 114.775 115.700 0.154 0.000 2.044 63 S HA -0.173 4.297 4.470 -0.000 0.000 0.248 63 S C 0.818 175.592 174.600 0.290 0.000 1.146 63 S CA 0.830 59.150 58.200 0.200 0.000 1.370 63 S CB -1.808 61.529 63.200 0.229 0.000 1.698 63 S HN 0.627 nan 8.310 nan 0.000 0.578 64 H N 1.093 120.260 119.070 0.162 0.000 2.256 64 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 64 H C 2.432 177.863 175.328 0.172 0.000 1.071 64 H CA 2.257 58.403 56.048 0.164 0.000 1.280 64 H CB -0.759 29.040 29.762 0.062 0.000 1.370 64 H HN 0.482 nan 8.280 nan 0.000 0.490 65 G N -0.604 108.281 108.800 0.142 0.000 2.469 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 65 G C 1.732 176.653 174.900 0.035 0.000 1.136 65 G CA 1.413 46.553 45.100 0.067 0.000 0.759 65 G HN 0.421 nan 8.290 nan 0.000 0.562 66 T N -0.590 114.002 114.554 0.063 0.000 2.857 66 T HA -0.062 4.287 4.350 -0.000 0.000 0.266 66 T C 1.989 176.679 174.700 -0.017 0.000 1.048 66 T CA 1.065 63.175 62.100 0.018 0.000 1.139 66 T CB -0.304 68.582 68.868 0.030 0.000 0.874 66 T HN 0.415 nan 8.240 nan 0.000 0.455 67 H N 0.734 119.775 119.070 -0.049 0.000 2.326 67 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 67 H C 2.263 177.545 175.328 -0.076 0.000 1.081 67 H CA 1.336 57.345 56.048 -0.064 0.000 1.334 67 H CB -0.256 29.521 29.762 0.025 0.000 1.385 67 H HN 0.137 nan 8.280 nan 0.000 0.504 68 V N 1.415 121.337 119.914 0.014 0.000 2.287 68 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 68 V C 3.055 179.104 176.094 -0.074 0.000 1.053 68 V CA 1.688 63.963 62.300 -0.041 0.000 1.027 68 V CB -1.232 30.537 31.823 -0.089 0.000 0.646 68 V HN 0.565 nan 8.190 nan 0.000 0.447 69 A N 0.530 123.310 122.820 -0.066 0.000 1.883 69 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 69 A C 2.435 179.954 177.584 -0.109 0.000 1.186 69 A CA 2.130 54.129 52.037 -0.063 0.000 0.624 69 A CB -1.348 17.625 19.000 -0.045 0.000 0.822 69 A HN 0.555 nan 8.150 nan 0.000 0.444 70 G N -1.597 107.102 108.800 -0.168 0.000 2.432 70 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 70 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 70 G C 1.511 176.297 174.900 -0.190 0.000 1.135 70 G CA 1.621 46.600 45.100 -0.201 0.000 0.767 70 G HN 0.449 nan 8.290 nan 0.000 0.550 71 T N 0.585 115.007 114.554 -0.219 0.000 2.812 71 T HA -0.059 4.291 4.350 -0.000 0.000 0.264 71 T C 2.598 177.179 174.700 -0.199 0.000 1.042 71 T CA 1.072 63.019 62.100 -0.255 0.000 1.140 71 T CB -0.137 68.536 68.868 -0.324 0.000 0.870 71 T HN 0.076 nan 8.240 nan 0.000 0.445 72 V N 1.100 120.936 119.914 -0.130 0.000 2.237 72 V HA 0.008 4.128 4.120 -0.000 0.000 0.245 72 V C 1.945 178.013 176.094 -0.044 0.000 1.046 72 V CA 1.749 64.009 62.300 -0.067 0.000 1.007 72 V CB -0.557 31.253 31.823 -0.022 0.000 0.638 72 V HN 0.537 nan 8.190 nan 0.000 0.445 73 A N -1.061 121.728 122.820 -0.052 0.000 2.573 73 A HA 0.715 5.035 4.320 -0.000 0.000 0.269 73 A C 0.544 178.095 177.584 -0.055 0.000 0.901 73 A CA 0.279 52.291 52.037 -0.042 0.000 1.066 73 A CB -0.195 18.790 19.000 -0.024 0.000 1.221 73 A HN 0.526 nan 8.150 nan 0.000 0.483 74 A N 0.762 123.541 122.820 -0.068 0.000 2.566 74 A HA 0.405 4.725 4.320 -0.000 0.000 0.245 74 A C 0.528 178.089 177.584 -0.039 0.000 1.056 74 A CA 0.250 52.250 52.037 -0.061 0.000 0.757 74 A CB -0.447 18.517 19.000 -0.060 0.000 0.979 74 A HN 0.688 nan 8.150 nan 0.000 0.508 75 L N 1.854 123.061 121.223 -0.027 0.000 2.506 75 L HA -0.037 4.303 4.340 -0.000 0.000 0.281 75 L C 1.037 177.890 176.870 -0.028 0.000 1.228 75 L CA -0.131 54.692 54.840 -0.027 0.000 0.850 75 L CB 0.070 42.122 42.059 -0.012 0.000 1.110 75 L HN 0.813 nan 8.230 nan 0.000 0.496 76 N N 2.417 121.087 118.700 -0.049 0.000 2.555 76 N HA 0.121 4.860 4.740 -0.000 0.000 0.244 76 N C -0.754 174.735 175.510 -0.034 0.000 1.114 76 N CA -0.212 52.806 53.050 -0.053 0.000 0.963 76 N CB -0.192 38.240 38.487 -0.091 0.000 1.276 76 N HN 0.718 nan 8.380 nan 0.000 0.510 77 N N -0.158 118.531 118.700 -0.019 0.000 3.649 77 N HA 0.266 5.005 4.740 -0.000 0.000 0.342 77 N C -0.235 175.269 175.510 -0.010 0.000 1.609 77 N CA -0.590 52.453 53.050 -0.012 0.000 0.692 77 N CB -0.037 38.449 38.487 -0.001 0.000 2.712 77 N HN -0.033 nan 8.380 nan 0.000 0.598 78 S N -0.961 114.737 115.700 -0.004 0.000 2.556 78 S HA 0.398 4.867 4.470 -0.000 0.000 0.216 78 S C 0.462 175.057 174.600 -0.009 0.000 0.970 78 S CA -0.389 57.806 58.200 -0.007 0.000 0.912 78 S CB -0.967 62.230 63.200 -0.005 0.000 0.790 78 S HN 0.493 nan 8.310 nan 0.000 0.504 79 I N -4.433 116.136 120.570 -0.000 0.000 3.174 79 I HA 0.847 5.017 4.170 -0.000 0.000 0.313 79 I C 0.820 176.919 176.117 -0.029 0.000 1.155 79 I CA -0.812 60.485 61.300 -0.004 0.000 0.977 79 I CB 0.974 39.012 38.000 0.063 0.000 1.248 79 I HN 0.185 nan 8.210 nan 0.000 0.453 80 G N 2.148 110.849 108.800 -0.165 0.000 2.660 80 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.321 80 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.321 80 G C 0.235 174.958 174.900 -0.296 0.000 1.246 80 G CA 1.638 46.442 45.100 -0.493 0.000 1.000 80 G HN 1.814 nan 8.290 nan 0.000 0.550 81 V N -2.472 117.368 119.914 -0.124 0.000 3.285 81 V HA 0.940 5.060 4.120 -0.000 0.000 0.302 81 V C -0.100 175.979 176.094 -0.024 0.000 1.247 81 V CA -0.087 62.174 62.300 -0.066 0.000 1.035 81 V CB 1.601 33.400 31.823 -0.040 0.000 1.223 81 V HN 1.797 nan 8.190 nan 0.000 0.475 82 L N 0.620 121.832 121.223 -0.017 0.000 2.464 82 L HA 0.911 5.251 4.340 -0.000 0.000 0.266 82 L C 0.127 176.994 176.870 -0.005 0.000 0.965 82 L CA 0.437 55.273 54.840 -0.006 0.000 0.833 82 L CB 1.366 43.436 42.059 0.019 0.000 1.296 82 L HN 1.137 nan 8.230 nan 0.000 0.405 83 G N 2.580 111.370 108.800 -0.017 0.000 2.528 83 G HA2 0.439 4.399 3.960 -0.000 0.000 0.289 83 G HA3 0.439 4.399 3.960 -0.000 0.000 0.289 83 G C 0.705 175.632 174.900 0.044 0.000 1.192 83 G CA -0.204 44.881 45.100 -0.026 0.000 0.921 83 G HN 0.549 nan 8.290 nan 0.000 0.512 84 V N 0.684 120.611 119.914 0.023 0.000 2.343 84 V HA 0.003 4.123 4.120 -0.000 0.000 0.247 84 V C 1.917 178.120 176.094 0.182 0.000 1.051 84 V CA 2.306 64.660 62.300 0.089 0.000 1.036 84 V CB -0.487 31.354 31.823 0.031 0.000 0.654 84 V HN 0.843 nan 8.190 nan 0.000 0.451 85 A N 0.133 123.005 122.820 0.087 0.000 2.842 85 A HA 0.537 4.857 4.320 -0.000 0.000 0.339 85 A C -1.314 176.272 177.584 0.003 0.000 1.177 85 A CA -1.018 51.063 52.037 0.075 0.000 0.797 85 A CB 0.479 19.523 19.000 0.073 0.000 1.094 85 A HN 0.298 nan 8.150 nan 0.000 0.474 86 P HA -0.114 nan 4.420 nan 0.000 0.221 86 P C 0.936 178.195 177.300 -0.067 0.000 1.145 86 P CA 1.330 64.379 63.100 -0.085 0.000 0.795 86 P CB 0.361 31.971 31.700 -0.150 0.000 0.775 87 S N -1.133 114.534 115.700 -0.056 0.000 2.540 87 S HA 0.345 4.815 4.470 -0.000 0.000 0.218 87 S C 1.040 175.638 174.600 -0.003 0.000 0.977 87 S CA -0.333 57.846 58.200 -0.034 0.000 0.918 87 S CB -0.139 63.039 63.200 -0.038 0.000 0.806 87 S HN 0.218 nan 8.310 nan 0.000 0.496 88 A N 1.575 124.401 122.820 0.011 0.000 2.445 88 A HA 0.465 4.784 4.320 -0.000 0.000 0.242 88 A C 0.375 177.982 177.584 0.037 0.000 1.075 88 A CA -0.121 51.940 52.037 0.040 0.000 0.777 88 A CB 0.205 19.235 19.000 0.051 0.000 1.013 88 A HN 0.246 nan 8.150 nan 0.000 0.493 89 S N 1.047 116.793 115.700 0.076 0.000 2.422 89 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 89 S C -0.366 174.275 174.600 0.068 0.000 1.163 89 S CA -0.209 58.030 58.200 0.065 0.000 1.054 89 S CB -0.057 63.264 63.200 0.201 0.000 0.967 89 S HN 0.502 nan 8.310 nan 0.000 0.499 90 L N 4.720 125.886 121.223 -0.095 0.000 2.289 90 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 90 L C -1.235 175.500 176.870 -0.225 0.000 1.049 90 L CA -0.295 54.523 54.840 -0.038 0.000 0.804 90 L CB 0.454 42.493 42.059 -0.032 0.000 1.195 90 L HN 0.533 nan 8.230 nan 0.000 0.428 91 Y N 2.786 123.157 120.300 0.119 0.000 2.364 91 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 91 Y C 0.291 176.220 175.900 0.049 0.000 0.975 91 Y CA -0.986 57.197 58.100 0.139 0.000 1.089 91 Y CB 1.772 40.384 38.460 0.254 0.000 1.192 91 Y HN 0.642 nan 8.280 nan 0.000 0.454 92 A N 3.571 126.444 122.820 0.088 0.000 2.316 92 A HA 0.600 4.920 4.320 -0.000 0.000 0.311 92 A C -0.944 176.508 177.584 -0.221 0.000 1.339 92 A CA -0.506 51.497 52.037 -0.055 0.000 0.960 92 A CB -0.363 18.568 19.000 -0.115 0.000 1.152 92 A HN 0.536 nan 8.150 nan 0.000 0.547 93 V N 4.095 123.909 119.914 -0.165 0.000 2.294 93 V HA 0.230 4.349 4.120 -0.000 0.000 0.272 93 V C 0.362 176.361 176.094 -0.159 0.000 1.027 93 V CA -0.536 61.602 62.300 -0.270 0.000 0.823 93 V CB 0.979 32.706 31.823 -0.160 0.000 1.030 93 V HN 0.862 nan 8.190 nan 0.000 0.457 94 K N 3.905 124.175 120.400 -0.216 0.000 2.285 94 K HA 0.408 4.728 4.320 -0.000 0.000 0.286 94 K C 0.506 177.054 176.600 -0.086 0.000 1.072 94 K CA -0.233 55.974 56.287 -0.133 0.000 0.913 94 K CB 1.196 33.589 32.500 -0.180 0.000 1.067 94 K HN 0.603 nan 8.250 nan 0.000 0.479 95 V N 2.768 122.695 119.914 0.022 0.000 3.398 95 V HA 0.334 4.453 4.120 -0.000 0.000 0.298 95 V C -0.356 175.897 176.094 0.265 0.000 1.496 95 V CA -0.393 61.990 62.300 0.137 0.000 1.044 95 V CB -0.182 31.741 31.823 0.167 0.000 0.880 95 V HN 0.492 nan 8.190 nan 0.000 0.443 96 L N 1.249 122.575 121.223 0.170 0.000 2.362 96 L HA 0.917 5.256 4.340 -0.000 0.000 0.271 96 L C 0.806 177.753 176.870 0.129 0.000 1.002 96 L CA -0.302 54.651 54.840 0.188 0.000 0.818 96 L CB 1.682 43.809 42.059 0.112 0.000 1.298 96 L HN 0.203 nan 8.230 nan 0.000 0.420 97 G N 0.294 109.195 108.800 0.169 0.000 2.510 97 G HA2 0.442 4.401 3.960 -0.000 0.000 0.280 97 G HA3 0.442 4.401 3.960 -0.000 0.000 0.280 97 G C 0.962 175.898 174.900 0.060 0.000 1.386 97 G CA 0.163 45.320 45.100 0.096 0.000 1.047 97 G HN 0.781 nan 8.290 nan 0.000 0.527 98 A N 0.145 122.990 122.820 0.042 0.000 1.903 98 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 98 A C 1.898 179.497 177.584 0.024 0.000 1.191 98 A CA 2.537 54.593 52.037 0.031 0.000 0.638 98 A CB -0.701 18.313 19.000 0.024 0.000 0.823 98 A HN 0.665 nan 8.150 nan 0.000 0.451 99 D N -1.865 118.549 120.400 0.023 0.000 2.352 99 D HA 0.256 4.896 4.640 -0.000 0.000 0.232 99 D C 1.169 177.457 176.300 -0.019 0.000 1.055 99 D CA 1.030 55.031 54.000 0.002 0.000 0.891 99 D CB -0.834 39.969 40.800 0.004 0.000 0.897 99 D HN 0.953 nan 8.370 nan 0.000 0.529 100 G N -1.047 107.744 108.800 -0.014 0.000 2.179 100 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 100 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 100 G C 0.341 175.213 174.900 -0.046 0.000 0.977 100 G CA 0.378 45.441 45.100 -0.061 0.000 0.641 100 G HN 0.488 nan 8.290 nan 0.000 0.533 101 S N -0.447 115.251 115.700 -0.004 0.000 2.651 101 S HA 0.833 5.303 4.470 -0.000 0.000 0.291 101 S C 0.411 175.047 174.600 0.060 0.000 1.141 101 S CA 0.200 58.393 58.200 -0.010 0.000 1.027 101 S CB 1.882 65.056 63.200 -0.043 0.000 1.043 101 S HN 1.587 nan 8.310 nan 0.000 0.530 102 G N 0.806 109.587 108.800 -0.032 0.000 2.742 102 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 102 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 102 G C -1.752 172.899 174.900 -0.416 0.000 1.436 102 G CA -0.712 44.344 45.100 -0.074 0.000 0.928 102 G HN 0.573 nan 8.290 nan 0.000 0.520 103 Q N 0.058 119.225 119.800 -1.055 0.000 2.368 103 Q HA 0.224 4.564 4.340 -0.000 0.000 0.237 103 Q C 0.388 176.197 176.000 -0.319 0.000 0.987 103 Q CA -0.515 54.764 55.803 -0.874 0.000 0.896 103 Q CB 1.664 29.586 28.738 -1.360 0.000 1.241 103 Q HN 0.704 nan 8.270 nan 0.000 0.485 104 Y N 0.441 120.581 120.300 -0.265 0.000 2.224 104 Y HA -0.276 4.274 4.550 -0.001 0.000 0.289 104 Y C 2.722 178.593 175.900 -0.048 0.000 1.146 104 Y CA 0.841 58.875 58.100 -0.110 0.000 1.182 104 Y CB 0.242 38.656 38.460 -0.078 0.000 0.983 104 Y HN 0.767 nan 8.280 nan 0.000 0.524 105 S N -0.324 115.422 115.700 0.077 0.000 2.382 105 S HA -0.207 4.262 4.470 -0.000 0.000 0.228 105 S C 1.545 176.311 174.600 0.277 0.000 1.027 105 S CA 1.159 59.438 58.200 0.132 0.000 0.991 105 S CB -0.788 62.477 63.200 0.108 0.000 0.823 105 S HN 0.464 nan 8.310 nan 0.000 0.469 106 W N 1.710 123.053 121.300 0.071 0.000 2.381 106 W HA 0.248 4.907 4.660 -0.000 0.000 0.301 106 W C 2.317 178.866 176.519 0.050 0.000 1.205 106 W CA -0.569 56.804 57.345 0.046 0.000 1.285 106 W CB -1.315 28.165 29.460 0.032 0.000 1.133 106 W HN 0.330 nan 8.180 nan 0.000 0.521 107 I N -0.030 120.721 120.570 0.302 0.000 2.179 107 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 107 I C 2.273 178.469 176.117 0.131 0.000 1.088 107 I CA 1.431 62.845 61.300 0.190 0.000 1.357 107 I CB -0.736 37.364 38.000 0.166 0.000 1.051 107 I HN -0.173 nan 8.210 nan 0.000 0.409 108 I N 0.920 121.556 120.570 0.109 0.000 2.226 108 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 108 I C 2.218 178.397 176.117 0.104 0.000 1.100 108 I CA 1.240 62.584 61.300 0.073 0.000 1.374 108 I CB -0.537 37.492 38.000 0.048 0.000 1.057 108 I HN 0.305 nan 8.210 nan 0.000 0.413 109 N N 1.200 119.982 118.700 0.137 0.000 2.104 109 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 109 N C 1.906 177.508 175.510 0.154 0.000 1.024 109 N CA 1.646 54.779 53.050 0.138 0.000 0.853 109 N CB -0.823 37.748 38.487 0.139 0.000 1.008 109 N HN 0.430 nan 8.380 nan 0.000 0.424 110 G N 1.383 110.265 108.800 0.137 0.000 2.433 110 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.216 110 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.216 110 G C 1.673 176.683 174.900 0.184 0.000 1.186 110 G CA 0.539 45.714 45.100 0.126 0.000 0.779 110 G HN 0.274 nan 8.290 nan 0.000 0.543 111 I N 0.367 121.020 120.570 0.139 0.000 2.163 111 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 111 I C 2.742 178.934 176.117 0.125 0.000 1.085 111 I CA 1.368 62.740 61.300 0.120 0.000 1.347 111 I CB -0.276 37.769 38.000 0.074 0.000 1.044 111 I HN 0.237 nan 8.210 nan 0.000 0.408 112 E N -0.182 120.090 120.200 0.119 0.000 2.110 112 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 112 E C 1.925 178.596 176.600 0.119 0.000 0.988 112 E CA 1.379 57.835 56.400 0.093 0.000 0.804 112 E CB -0.168 29.573 29.700 0.068 0.000 0.745 112 E HN 0.538 nan 8.360 nan 0.000 0.458 113 W N 0.998 122.297 121.300 -0.002 0.000 2.358 113 W HA -0.216 4.444 4.660 -0.001 0.000 0.303 113 W C 2.229 178.729 176.519 -0.032 0.000 1.208 113 W CA 1.936 59.273 57.345 -0.013 0.000 1.274 113 W CB -0.184 29.272 29.460 -0.007 0.000 1.138 113 W HN 0.045 nan 8.180 nan 0.000 0.515 114 A N 0.452 123.476 122.820 0.339 0.000 1.902 114 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 114 A C 1.967 179.505 177.584 -0.077 0.000 1.181 114 A CA 2.018 54.155 52.037 0.166 0.000 0.623 114 A CB -1.009 18.129 19.000 0.229 0.000 0.818 114 A HN 0.405 nan 8.150 nan 0.000 0.443 115 I N -0.293 120.251 120.570 -0.043 0.000 2.142 115 I HA -0.285 3.884 4.170 -0.000 0.000 0.240 115 I C 2.970 178.996 176.117 -0.151 0.000 1.078 115 I CA 1.169 62.424 61.300 -0.076 0.000 1.343 115 I CB -0.398 37.581 38.000 -0.035 0.000 1.046 115 I HN 0.355 nan 8.210 nan 0.000 0.405 116 A N 0.428 123.132 122.820 -0.194 0.000 2.024 116 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 116 A C 1.793 179.165 177.584 -0.354 0.000 1.164 116 A CA 1.600 53.491 52.037 -0.243 0.000 0.643 116 A CB -0.578 18.283 19.000 -0.232 0.000 0.806 116 A HN 0.496 nan 8.150 nan 0.000 0.451 117 N N 0.187 118.568 118.700 -0.532 0.000 2.268 117 N HA -0.011 4.729 4.740 -0.000 0.000 0.204 117 N C -0.649 174.622 175.510 -0.399 0.000 1.124 117 N CA 0.130 52.818 53.050 -0.603 0.000 0.838 117 N CB 0.111 37.923 38.487 -1.125 0.000 0.994 117 N HN 0.348 nan 8.380 nan 0.000 0.489 118 N N 0.843 119.380 118.700 -0.270 0.000 2.738 118 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 118 N C -0.391 175.024 175.510 -0.157 0.000 1.047 118 N CA 0.682 53.629 53.050 -0.172 0.000 0.707 118 N CB -1.150 37.257 38.487 -0.134 0.000 0.937 118 N HN 0.307 nan 8.380 nan 0.000 0.545 119 M N 0.168 119.671 119.600 -0.162 0.000 2.248 119 M HA 0.040 4.520 4.480 -0.000 0.000 0.337 119 M C 1.485 177.770 176.300 -0.025 0.000 1.121 119 M CA 0.497 55.738 55.300 -0.098 0.000 1.155 119 M CB 0.303 32.885 32.600 -0.031 0.000 1.514 119 M HN 0.074 nan 8.290 nan 0.000 0.452 120 D N 0.971 121.380 120.400 0.014 0.000 2.240 120 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 120 D C 0.065 176.397 176.300 0.052 0.000 0.963 120 D CA 0.967 54.989 54.000 0.036 0.000 0.863 120 D CB 0.668 41.499 40.800 0.051 0.000 0.973 120 D HN 0.286 nan 8.370 nan 0.000 0.501 121 V N 1.254 121.207 119.914 0.065 0.000 2.841 121 V HA 0.411 4.530 4.120 -0.000 0.000 0.310 121 V C -0.475 175.671 176.094 0.086 0.000 1.090 121 V CA -0.750 61.595 62.300 0.075 0.000 0.930 121 V CB 2.995 34.867 31.823 0.082 0.000 1.014 121 V HN -0.120 nan 8.190 nan 0.000 0.425 122 I N 3.134 123.754 120.570 0.083 0.000 2.509 122 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 122 I C -0.617 175.554 176.117 0.090 0.000 1.020 122 I CA -0.463 60.893 61.300 0.094 0.000 1.088 122 I CB 2.171 40.225 38.000 0.090 0.000 1.267 122 I HN 0.699 nan 8.210 nan 0.000 0.430 123 N N 6.650 125.406 118.700 0.095 0.000 2.372 123 N HA 0.570 5.310 4.740 -0.000 0.000 0.285 123 N C -1.319 174.249 175.510 0.096 0.000 1.008 123 N CA -0.485 52.618 53.050 0.089 0.000 0.880 123 N CB 1.331 39.866 38.487 0.080 0.000 1.239 123 N HN 0.494 nan 8.380 nan 0.000 0.484 124 M N 2.443 122.102 119.600 0.098 0.000 1.987 124 M HA 0.218 4.698 4.480 -0.000 0.000 0.298 124 M C -0.687 175.686 176.300 0.122 0.000 0.892 124 M CA -0.438 54.928 55.300 0.111 0.000 0.885 124 M CB 1.387 34.049 32.600 0.103 0.000 1.469 124 M HN 0.425 nan 8.290 nan 0.000 0.389 125 S N 4.620 120.411 115.700 0.153 0.000 3.940 125 S HA 0.494 4.964 4.470 -0.000 0.000 0.210 125 S C -0.606 174.149 174.600 0.258 0.000 1.419 125 S CA -0.540 57.779 58.200 0.199 0.000 0.912 125 S CB -0.769 62.544 63.200 0.188 0.000 1.489 125 S HN 0.558 nan 8.310 nan 0.000 0.469 126 L N -1.533 119.782 121.223 0.154 0.000 2.724 126 L HA 1.015 5.355 4.340 -0.000 0.000 0.258 126 L C -0.599 176.325 176.870 0.090 0.000 0.967 126 L CA -0.687 54.215 54.840 0.103 0.000 0.891 126 L CB 0.945 43.068 42.059 0.106 0.000 1.456 126 L HN 0.197 nan 8.230 nan 0.000 0.416 127 G N -1.021 107.823 108.800 0.073 0.000 2.698 127 G HA2 0.799 4.759 3.960 -0.000 0.000 0.293 127 G HA3 0.799 4.759 3.960 -0.000 0.000 0.293 127 G C -1.396 173.564 174.900 0.100 0.000 1.437 127 G CA -0.293 44.858 45.100 0.086 0.000 0.852 127 G HN 1.127 nan 8.290 nan 0.000 0.499 128 G N -0.232 108.662 108.800 0.158 0.000 2.667 128 G HA2 0.715 4.675 3.960 -0.000 0.000 0.298 128 G HA3 0.715 4.675 3.960 -0.000 0.000 0.298 128 G C -1.688 173.337 174.900 0.208 0.000 1.377 128 G CA -1.193 43.999 45.100 0.154 0.000 0.964 128 G HN 0.370 nan 8.290 nan 0.000 0.493 129 P HA 0.028 nan 4.420 nan 0.000 0.226 129 P C 0.376 177.813 177.300 0.228 0.000 1.153 129 P CA 0.458 63.656 63.100 0.163 0.000 0.777 129 P CB 0.530 32.270 31.700 0.066 0.000 0.794 130 S N -0.607 115.161 115.700 0.114 0.000 2.521 130 S HA 0.630 5.100 4.470 -0.000 0.000 0.295 130 S C 0.325 174.748 174.600 -0.295 0.000 1.098 130 S CA -0.632 57.499 58.200 -0.115 0.000 0.999 130 S CB 2.108 65.264 63.200 -0.072 0.000 1.034 130 S HN 0.110 nan 8.310 nan 0.000 0.483 131 G N 1.096 109.330 108.800 -0.943 0.000 2.511 131 G HA2 0.693 4.653 3.960 -0.000 0.000 0.316 131 G HA3 0.693 4.653 3.960 -0.000 0.000 0.316 131 G C -0.554 174.255 174.900 -0.151 0.000 1.210 131 G CA -0.611 44.057 45.100 -0.720 0.000 0.969 131 G HN 0.885 nan 8.290 nan 0.000 0.492 132 S N -1.895 113.785 115.700 -0.033 0.000 2.564 132 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 132 S C 0.953 175.533 174.600 -0.034 0.000 1.124 132 S CA 0.255 58.458 58.200 0.005 0.000 0.869 132 S CB 1.591 64.841 63.200 0.082 0.000 1.105 132 S HN 1.426 nan 8.310 nan 0.000 0.472 133 A N 1.739 124.540 122.820 -0.032 0.000 1.933 133 A HA 0.238 4.558 4.320 -0.000 0.000 0.218 133 A C 2.259 179.792 177.584 -0.085 0.000 1.175 133 A CA 1.914 53.916 52.037 -0.059 0.000 0.628 133 A CB -1.504 17.474 19.000 -0.035 0.000 0.814 133 A HN 1.517 nan 8.150 nan 0.000 0.444 134 A N -0.573 122.211 122.820 -0.059 0.000 1.898 134 A HA 0.028 4.347 4.320 -0.000 0.000 0.216 134 A C 2.117 179.638 177.584 -0.104 0.000 1.181 134 A CA 1.588 53.589 52.037 -0.061 0.000 0.620 134 A CB -0.560 18.427 19.000 -0.021 0.000 0.819 134 A HN 0.698 nan 8.150 nan 0.000 0.442 135 L N -0.136 120.996 121.223 -0.152 0.000 2.093 135 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 135 L C 2.240 178.985 176.870 -0.208 0.000 1.085 135 L CA 2.432 57.151 54.840 -0.201 0.000 0.755 135 L CB -0.415 41.425 42.059 -0.365 0.000 0.904 135 L HN 0.399 nan 8.230 nan 0.000 0.435 136 K N -0.639 119.562 120.400 -0.331 0.000 2.057 136 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 136 K C 1.999 178.393 176.600 -0.343 0.000 1.050 136 K CA 1.207 57.108 56.287 -0.643 0.000 0.935 136 K CB -0.201 31.843 32.500 -0.760 0.000 0.715 136 K HN 0.465 nan 8.250 nan 0.000 0.439 137 A N 1.111 123.807 122.820 -0.206 0.000 1.902 137 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 137 A C 2.289 179.814 177.584 -0.098 0.000 1.181 137 A CA 1.913 53.873 52.037 -0.128 0.000 0.623 137 A CB -0.676 18.272 19.000 -0.085 0.000 0.818 137 A HN 0.468 nan 8.150 nan 0.000 0.443 138 A N -0.595 122.170 122.820 -0.091 0.000 1.858 138 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 138 A C 2.230 179.788 177.584 -0.044 0.000 1.190 138 A CA 1.849 53.856 52.037 -0.050 0.000 0.617 138 A CB -1.016 17.964 19.000 -0.033 0.000 0.827 138 A HN 0.416 nan 8.150 nan 0.000 0.443 139 V N 0.709 120.586 119.914 -0.061 0.000 2.427 139 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 139 V C 2.082 178.154 176.094 -0.037 0.000 1.051 139 V CA 2.229 64.515 62.300 -0.024 0.000 1.048 139 V CB -0.863 30.971 31.823 0.017 0.000 0.666 139 V HN 0.484 nan 8.190 nan 0.000 0.456 140 D N -0.089 120.261 120.400 -0.083 0.000 2.144 140 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 140 D C 2.150 178.425 176.300 -0.042 0.000 0.984 140 D CA 1.207 55.166 54.000 -0.067 0.000 0.834 140 D CB -0.179 40.563 40.800 -0.096 0.000 0.955 140 D HN 0.410 nan 8.370 nan 0.000 0.465 141 K N 0.545 120.920 120.400 -0.042 0.000 2.057 141 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 141 K C 1.979 178.569 176.600 -0.018 0.000 1.050 141 K CA 1.140 57.410 56.287 -0.028 0.000 0.935 141 K CB 0.018 32.502 32.500 -0.027 0.000 0.715 141 K HN 0.022 nan 8.250 nan 0.000 0.439 142 A N 0.584 123.398 122.820 -0.010 0.000 1.877 142 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 142 A C 2.210 179.796 177.584 0.003 0.000 1.186 142 A CA 1.575 53.613 52.037 0.001 0.000 0.620 142 A CB -0.594 18.416 19.000 0.017 0.000 0.822 142 A HN 0.168 nan 8.150 nan 0.000 0.443 143 V N -0.175 119.740 119.914 0.002 0.000 2.358 143 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 143 V C 3.028 179.121 176.094 -0.002 0.000 1.047 143 V CA 1.787 64.090 62.300 0.005 0.000 1.035 143 V CB -1.155 30.672 31.823 0.007 0.000 0.658 143 V HN 0.606 nan 8.190 nan 0.000 0.452 144 A N 0.644 123.459 122.820 -0.010 0.000 1.933 144 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 144 A C 2.479 180.056 177.584 -0.011 0.000 1.175 144 A CA 2.093 54.122 52.037 -0.012 0.000 0.628 144 A CB -0.658 18.331 19.000 -0.018 0.000 0.814 144 A HN 0.682 nan 8.150 nan 0.000 0.444 145 S N -1.894 113.799 115.700 -0.011 0.000 2.561 145 S HA 0.333 4.803 4.470 -0.000 0.000 0.225 145 S C 1.407 176.002 174.600 -0.008 0.000 0.977 145 S CA 1.247 59.439 58.200 -0.014 0.000 0.926 145 S CB -0.250 62.938 63.200 -0.020 0.000 0.769 145 S HN 1.940 nan 8.310 nan 0.000 0.533 146 G N -0.105 108.695 108.800 -0.000 0.000 2.179 146 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 146 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 146 G C -0.011 174.899 174.900 0.018 0.000 0.990 146 G CA -0.136 44.969 45.100 0.009 0.000 0.646 146 G HN 0.654 nan 8.290 nan 0.000 0.517 147 V N 0.941 120.864 119.914 0.015 0.000 2.775 147 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 147 V C 1.124 177.240 176.094 0.037 0.000 1.062 147 V CA -0.547 61.769 62.300 0.026 0.000 1.063 147 V CB 1.833 33.669 31.823 0.022 0.000 0.994 147 V HN 0.216 nan 8.190 nan 0.000 0.483 148 V N 4.728 124.671 119.914 0.049 0.000 2.406 148 V HA 0.284 4.404 4.120 -0.000 0.000 0.272 148 V C -0.035 176.094 176.094 0.058 0.000 1.043 148 V CA -0.249 62.084 62.300 0.056 0.000 0.915 148 V CB 1.476 33.339 31.823 0.067 0.000 0.988 148 V HN 0.616 nan 8.190 nan 0.000 0.466 149 V N 6.247 126.195 119.914 0.056 0.000 2.384 149 V HA 0.526 4.645 4.120 -0.000 0.000 0.287 149 V C -0.195 175.938 176.094 0.065 0.000 1.020 149 V CA -0.531 61.807 62.300 0.063 0.000 0.850 149 V CB 1.709 33.569 31.823 0.062 0.000 0.987 149 V HN 0.588 nan 8.190 nan 0.000 0.436 150 V N 3.507 123.463 119.914 0.070 0.000 2.604 150 V HA 0.962 5.082 4.120 -0.000 0.000 0.305 150 V C 0.119 176.257 176.094 0.073 0.000 1.043 150 V CA -0.397 61.944 62.300 0.069 0.000 0.888 150 V CB 1.688 33.554 31.823 0.073 0.000 0.995 150 V HN 1.067 nan 8.190 nan 0.000 0.429 151 A N 2.957 125.816 122.820 0.065 0.000 2.572 151 A HA 0.945 5.265 4.320 -0.000 0.000 0.295 151 A C -0.197 177.421 177.584 0.056 0.000 1.072 151 A CA -0.256 51.820 52.037 0.066 0.000 0.691 151 A CB 1.589 20.625 19.000 0.060 0.000 1.291 151 A HN 1.554 nan 8.150 nan 0.000 0.404 152 A N 0.333 123.196 122.820 0.071 0.000 2.483 152 A HA 0.518 4.838 4.320 -0.000 0.000 0.238 152 A C 1.351 178.952 177.584 0.029 0.000 1.070 152 A CA 0.461 52.539 52.037 0.069 0.000 0.770 152 A CB -0.035 19.022 19.000 0.096 0.000 1.008 152 A HN 2.193 nan 8.150 nan 0.000 0.497 153 A N 1.547 124.375 122.820 0.014 0.000 2.016 153 A HA 0.481 4.801 4.320 -0.000 0.000 0.217 153 A C 1.384 178.947 177.584 -0.036 0.000 1.162 153 A CA 1.502 53.516 52.037 -0.037 0.000 0.662 153 A CB -0.730 18.236 19.000 -0.057 0.000 0.812 153 A HN 2.799 nan 8.150 nan 0.000 0.450 154 G N -1.393 107.416 108.800 0.015 0.000 2.428 154 G HA2 0.064 4.023 3.960 -0.000 0.000 0.681 154 G HA3 0.064 4.023 3.960 -0.000 0.000 0.681 154 G C -0.963 173.983 174.900 0.078 0.000 1.340 154 G CA -0.357 44.757 45.100 0.024 0.000 0.915 154 G HN 0.162 nan 8.290 nan 0.000 0.645 155 N N 0.643 119.394 118.700 0.085 0.000 2.635 155 N HA 0.193 4.933 4.740 -0.000 0.000 0.307 155 N C 0.297 175.883 175.510 0.127 0.000 1.433 155 N CA -0.205 52.951 53.050 0.177 0.000 0.973 155 N CB 1.109 39.633 38.487 0.062 0.000 1.304 155 N HN 0.538 nan 8.380 nan 0.000 0.507 156 E N 0.101 120.349 120.200 0.080 0.000 2.451 156 E HA 0.169 4.519 4.350 -0.000 0.000 0.194 156 E C 1.414 178.047 176.600 0.055 0.000 1.027 156 E CA -0.420 56.011 56.400 0.053 0.000 0.914 156 E CB 0.216 29.927 29.700 0.019 0.000 1.054 156 E HN 0.460 nan 8.360 nan 0.000 0.461 157 G N 2.039 110.882 108.800 0.071 0.000 2.652 157 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.318 157 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.318 157 G C 0.517 175.443 174.900 0.044 0.000 1.295 157 G CA 1.156 46.286 45.100 0.049 0.000 0.999 157 G HN 0.418 nan 8.290 nan 0.000 0.548 158 T N -3.631 110.970 114.554 0.079 0.000 2.952 158 T HA 0.681 5.030 4.350 -0.000 0.000 0.286 158 T C 0.084 174.843 174.700 0.098 0.000 1.024 158 T CA 0.580 62.752 62.100 0.121 0.000 1.029 158 T CB 2.098 71.096 68.868 0.215 0.000 1.094 158 T HN 1.947 nan 8.240 nan 0.000 0.515 159 S N 0.413 116.183 115.700 0.117 0.000 2.680 159 S HA 0.531 5.001 4.470 -0.000 0.000 0.140 159 S C 0.734 175.387 174.600 0.087 0.000 1.357 159 S CA 0.409 58.658 58.200 0.082 0.000 1.201 159 S CB -0.838 62.396 63.200 0.057 0.000 1.547 159 S HN 1.973 nan 8.310 nan 0.000 0.411 160 G N 3.055 111.907 108.800 0.087 0.000 2.591 160 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.298 160 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.298 160 G C 0.968 175.885 174.900 0.029 0.000 1.195 160 G CA 0.890 46.020 45.100 0.051 0.000 0.989 160 G HN 1.834 nan 8.290 nan 0.000 0.551 161 S N -0.289 115.402 115.700 -0.016 0.000 2.556 161 S HA 0.551 5.021 4.470 -0.000 0.000 0.216 161 S C 0.878 175.531 174.600 0.088 0.000 0.970 161 S CA 1.022 59.163 58.200 -0.099 0.000 0.912 161 S CB 0.317 63.440 63.200 -0.128 0.000 0.790 161 S HN 0.993 nan 8.310 nan 0.000 0.504 162 S N 2.372 118.156 115.700 0.140 0.000 2.584 162 S HA 0.450 4.920 4.470 -0.000 0.000 0.273 162 S C 0.094 174.793 174.600 0.165 0.000 1.311 162 S CA -0.519 57.761 58.200 0.133 0.000 1.034 162 S CB 1.384 64.626 63.200 0.071 0.000 0.939 162 S HN 0.490 nan 8.310 nan 0.000 0.513 163 S N 1.433 117.166 115.700 0.056 0.000 2.523 163 S HA 0.265 4.735 4.470 -0.000 0.000 0.275 163 S C 0.932 175.475 174.600 -0.095 0.000 1.281 163 S CA -0.443 57.700 58.200 -0.095 0.000 1.050 163 S CB 0.200 63.317 63.200 -0.138 0.000 0.937 163 S HN 0.831 nan 8.310 nan 0.000 0.492 164 T N 1.724 116.195 114.554 -0.140 0.000 3.174 164 T HA 0.283 4.633 4.350 -0.000 0.000 0.269 164 T C 0.080 174.703 174.700 -0.128 0.000 1.017 164 T CA -0.375 61.670 62.100 -0.092 0.000 0.899 164 T CB -0.258 68.583 68.868 -0.045 0.000 1.077 164 T HN 0.338 nan 8.240 nan 0.000 0.552 165 V N 2.330 122.127 119.914 -0.196 0.000 2.521 165 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 165 V C 1.383 177.309 176.094 -0.280 0.000 1.034 165 V CA -0.333 61.831 62.300 -0.226 0.000 1.045 165 V CB 0.590 32.253 31.823 -0.266 0.000 0.974 165 V HN 0.642 nan 8.190 nan 0.000 0.480 166 G N 3.488 112.164 108.800 -0.206 0.000 2.580 166 G HA2 0.418 4.377 3.960 -0.000 0.000 0.278 166 G HA3 0.418 4.377 3.960 -0.000 0.000 0.278 166 G C -1.116 173.619 174.900 -0.275 0.000 1.212 166 G CA -0.332 44.673 45.100 -0.157 0.000 0.939 166 G HN 0.533 nan 8.290 nan 0.000 0.513 167 Y N -0.206 120.026 120.300 -0.112 0.000 2.387 167 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 167 Y C -1.057 174.798 175.900 -0.074 0.000 1.133 167 Y CA -1.992 55.983 58.100 -0.207 0.000 1.152 167 Y CB 2.347 40.668 38.460 -0.232 0.000 1.215 167 Y HN 0.332 nan 8.280 nan 0.000 0.466 168 P HA 0.007 nan 4.420 nan 0.000 0.249 168 P C 1.235 178.485 177.300 -0.083 0.000 1.229 168 P CA 0.873 63.999 63.100 0.043 0.000 0.788 168 P CB 0.160 31.992 31.700 0.220 0.000 1.072 169 G N 1.537 110.274 108.800 -0.106 0.000 2.507 169 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 169 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 169 G C 1.688 176.461 174.900 -0.212 0.000 1.119 169 G CA 0.709 45.739 45.100 -0.117 0.000 0.751 169 G HN 0.297 nan 8.290 nan 0.000 0.574 170 K N -0.797 119.329 120.400 -0.457 0.000 2.209 170 K HA -0.047 4.272 4.320 -0.000 0.000 0.204 170 K C 0.031 176.452 176.600 -0.299 0.000 1.048 170 K CA 0.065 56.030 56.287 -0.537 0.000 0.940 170 K CB -0.153 31.696 32.500 -1.086 0.000 0.729 170 K HN 0.340 nan 8.250 nan 0.000 0.451 171 Y N 0.955 121.221 120.300 -0.057 0.000 2.526 171 Y HA 0.042 4.591 4.550 -0.001 0.000 0.330 171 Y C -1.593 174.299 175.900 -0.014 0.000 1.156 171 Y CA -2.530 55.574 58.100 0.006 0.000 1.419 171 Y CB 0.176 38.663 38.460 0.045 0.000 1.250 171 Y HN 0.058 nan 8.280 nan 0.000 0.540 172 P HA -0.196 nan 4.420 nan 0.000 0.216 172 P C 1.377 178.716 177.300 0.065 0.000 1.150 172 P CA 2.240 65.387 63.100 0.077 0.000 0.837 172 P CB 0.166 31.904 31.700 0.064 0.000 0.786 173 S N -2.106 113.642 115.700 0.080 0.000 2.555 173 S HA 0.028 4.497 4.470 -0.000 0.000 0.230 173 S C 0.743 175.380 174.600 0.062 0.000 0.978 173 S CA 0.115 58.346 58.200 0.051 0.000 0.934 173 S CB -0.913 62.304 63.200 0.028 0.000 0.766 173 S HN -0.131 nan 8.310 nan 0.000 0.533 174 V N 1.773 121.739 119.914 0.087 0.000 2.630 174 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 174 V C -0.036 176.085 176.094 0.045 0.000 1.046 174 V CA -0.984 61.361 62.300 0.075 0.000 0.934 174 V CB 1.596 33.484 31.823 0.107 0.000 1.003 174 V HN 0.368 nan 8.190 nan 0.000 0.451 175 I N 3.935 124.530 120.570 0.042 0.000 2.294 175 I HA 0.371 4.540 4.170 -0.000 0.000 0.295 175 I C 0.758 176.889 176.117 0.023 0.000 1.098 175 I CA 0.126 61.445 61.300 0.031 0.000 1.277 175 I CB 0.824 38.848 38.000 0.040 0.000 1.434 175 I HN 0.708 nan 8.210 nan 0.000 0.498 176 A N 7.045 129.865 122.820 0.000 0.000 2.362 176 A HA 0.567 4.887 4.320 -0.000 0.000 0.276 176 A C -0.192 177.387 177.584 -0.008 0.000 1.153 176 A CA -0.315 51.712 52.037 -0.017 0.000 0.813 176 A CB 0.302 19.265 19.000 -0.063 0.000 1.081 176 A HN 0.463 nan 8.150 nan 0.000 0.507 177 V N 3.134 123.055 119.914 0.011 0.000 2.384 177 V HA 0.639 4.759 4.120 -0.000 0.000 0.287 177 V C 0.932 177.037 176.094 0.018 0.000 1.020 177 V CA -0.104 62.210 62.300 0.023 0.000 0.850 177 V CB 1.177 33.035 31.823 0.057 0.000 0.987 177 V HN 1.087 nan 8.190 nan 0.000 0.436 178 G N 2.751 111.549 108.800 -0.004 0.000 2.511 178 G HA2 0.748 4.708 3.960 -0.000 0.000 0.316 178 G HA3 0.748 4.708 3.960 -0.000 0.000 0.316 178 G C -0.527 174.368 174.900 -0.008 0.000 1.210 178 G CA -0.302 44.783 45.100 -0.024 0.000 0.969 178 G HN 1.088 nan 8.290 nan 0.000 0.492 179 A N -0.815 121.985 122.820 -0.034 0.000 2.337 179 A HA 0.781 5.101 4.320 -0.000 0.000 0.329 179 A C -0.120 177.410 177.584 -0.090 0.000 1.146 179 A CA -0.446 51.577 52.037 -0.023 0.000 0.800 179 A CB 1.513 20.555 19.000 0.071 0.000 1.220 179 A HN 1.839 nan 8.150 nan 0.000 0.472 180 V N -0.137 119.759 119.914 -0.030 0.000 2.960 180 V HA 0.783 4.903 4.120 -0.000 0.000 0.315 180 V C -0.429 175.677 176.094 0.019 0.000 1.087 180 V CA -0.831 61.466 62.300 -0.005 0.000 0.982 180 V CB 1.675 33.538 31.823 0.067 0.000 1.039 180 V HN 0.962 nan 8.190 nan 0.000 0.437 181 D N 1.185 121.603 120.400 0.031 0.000 2.478 181 D HA 0.301 4.941 4.640 -0.000 0.000 0.274 181 D C 1.110 177.461 176.300 0.085 0.000 1.234 181 D CA -0.101 53.934 54.000 0.058 0.000 1.069 181 D CB 0.561 41.387 40.800 0.044 0.000 1.113 181 D HN 0.396 nan 8.370 nan 0.000 0.571 182 S N -1.336 114.422 115.700 0.097 0.000 2.474 182 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 182 S C 1.601 176.257 174.600 0.093 0.000 0.997 182 S CA 0.633 58.910 58.200 0.129 0.000 0.949 182 S CB -0.269 62.942 63.200 0.019 0.000 0.766 182 S HN 0.441 nan 8.310 nan 0.000 0.517 183 S N 1.219 116.954 115.700 0.058 0.000 2.548 183 S HA 0.154 4.623 4.470 -0.000 0.000 0.215 183 S C 0.421 175.054 174.600 0.055 0.000 0.976 183 S CA -0.120 58.106 58.200 0.042 0.000 0.908 183 S CB 0.040 63.255 63.200 0.025 0.000 0.781 183 S HN 0.470 nan 8.310 nan 0.000 0.519 184 N N 0.853 119.598 118.700 0.075 0.000 2.967 184 N HA -0.105 4.635 4.740 -0.000 0.000 0.241 184 N C -1.029 174.566 175.510 0.143 0.000 0.983 184 N CA 0.647 53.751 53.050 0.089 0.000 0.918 184 N CB -0.959 37.559 38.487 0.051 0.000 1.109 184 N HN 0.341 nan 8.380 nan 0.000 0.567 185 Q N 0.774 120.643 119.800 0.116 0.000 2.243 185 Q HA 0.227 4.567 4.340 -0.000 0.000 0.252 185 Q C 0.745 176.797 176.000 0.087 0.000 0.909 185 Q CA -0.306 55.585 55.803 0.147 0.000 0.922 185 Q CB 1.262 30.042 28.738 0.070 0.000 1.215 185 Q HN 0.273 nan 8.270 nan 0.000 0.427 186 R N 1.213 121.746 120.500 0.055 0.000 2.538 186 R HA 0.185 4.525 4.340 -0.000 0.000 0.282 186 R C -0.481 175.685 176.300 -0.223 0.000 1.009 186 R CA 0.065 56.034 56.100 -0.217 0.000 1.063 186 R CB 0.347 30.327 30.300 -0.534 0.000 0.945 186 R HN 0.693 nan 8.270 nan 0.000 0.414 187 A N 3.596 126.216 122.820 -0.334 0.000 2.488 187 A HA 0.070 4.390 4.320 -0.000 0.000 0.249 187 A C 1.441 178.664 177.584 -0.603 0.000 1.083 187 A CA 0.309 52.012 52.037 -0.557 0.000 0.768 187 A CB 0.432 18.876 19.000 -0.926 0.000 1.017 187 A HN 1.024 nan 8.150 nan 0.000 0.496 188 S N 2.233 117.694 115.700 -0.398 0.000 2.402 188 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 188 S C 1.265 175.757 174.600 -0.179 0.000 1.030 188 S CA 1.952 60.035 58.200 -0.194 0.000 1.003 188 S CB -0.818 62.354 63.200 -0.046 0.000 0.813 188 S HN 1.231 nan 8.310 nan 0.000 0.477 189 F N 1.671 121.621 119.950 -0.001 0.000 2.789 189 F HA 0.496 5.024 4.527 0.001 0.000 0.300 189 F C 0.925 176.717 175.800 -0.013 0.000 1.132 189 F CA -0.618 57.380 58.000 -0.004 0.000 1.404 189 F CB -0.998 38.000 39.000 -0.003 0.000 1.114 189 F HN 0.088 nan 8.300 nan 0.000 0.584 190 S N 1.293 116.754 115.700 -0.398 0.000 2.537 190 S HA 0.152 4.622 4.470 -0.000 0.000 0.286 190 S C 0.577 175.136 174.600 -0.068 0.000 1.299 190 S CA -0.380 57.727 58.200 -0.155 0.000 1.067 190 S CB 0.051 63.079 63.200 -0.288 0.000 0.864 190 S HN 0.388 nan 8.310 nan 0.000 0.494 191 S N 2.444 118.128 115.700 -0.027 0.000 2.573 191 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 191 S C 0.017 174.518 174.600 -0.166 0.000 1.346 191 S CA -0.333 57.822 58.200 -0.074 0.000 1.034 191 S CB 0.697 63.852 63.200 -0.074 0.000 0.879 191 S HN 0.813 nan 8.310 nan 0.000 0.528 192 V N -0.877 118.890 119.914 -0.245 0.000 3.102 192 V HA 1.103 5.223 4.120 -0.000 0.000 0.312 192 V C 0.069 175.711 176.094 -0.753 0.000 1.135 192 V CA -0.099 61.899 62.300 -0.505 0.000 1.022 192 V CB 1.308 32.835 31.823 -0.494 0.000 1.056 192 V HN 1.228 nan 8.190 nan 0.000 0.436 193 G N 1.486 109.547 108.800 -1.232 0.000 2.353 193 G HA2 0.360 4.320 3.960 -0.000 0.000 0.308 193 G HA3 0.360 4.320 3.960 -0.000 0.000 0.308 193 G C -2.929 171.591 174.900 -0.633 0.000 1.418 193 G CA 0.081 44.562 45.100 -1.033 0.000 0.966 193 G HN 0.584 nan 8.290 nan 0.000 0.638 194 P HA 0.020 nan 4.420 nan 0.000 0.220 194 P C 1.140 178.359 177.300 -0.136 0.000 1.148 194 P CA 1.361 64.384 63.100 -0.129 0.000 0.803 194 P CB 0.170 31.855 31.700 -0.026 0.000 0.782 195 E N -0.886 119.209 120.200 -0.176 0.000 2.511 195 E HA 0.023 4.372 4.350 -0.000 0.000 0.196 195 E C 0.605 177.116 176.600 -0.147 0.000 1.066 195 E CA -0.106 56.206 56.400 -0.147 0.000 0.871 195 E CB -0.653 28.942 29.700 -0.176 0.000 0.863 195 E HN 0.171 nan 8.360 nan 0.000 0.520 196 L N 0.982 122.094 121.223 -0.185 0.000 2.410 196 L HA 0.085 4.425 4.340 -0.000 0.000 0.273 196 L C 0.262 177.081 176.870 -0.084 0.000 1.152 196 L CA 0.625 55.374 54.840 -0.152 0.000 0.855 196 L CB 0.756 42.689 42.059 -0.210 0.000 1.129 196 L HN -0.131 nan 8.230 nan 0.000 0.463 197 D N 3.506 123.877 120.400 -0.048 0.000 2.725 197 D HA 0.157 4.796 4.640 -0.000 0.000 0.269 197 D C 0.064 176.368 176.300 0.008 0.000 1.018 197 D CA 1.329 55.320 54.000 -0.016 0.000 0.956 197 D CB 0.549 41.346 40.800 -0.006 0.000 1.141 197 D HN 0.438 nan 8.370 nan 0.000 0.478 198 V N -2.025 117.896 119.914 0.013 0.000 3.181 198 V HA 0.618 4.737 4.120 -0.000 0.000 0.308 198 V C -1.004 175.110 176.094 0.033 0.000 1.214 198 V CA -1.057 61.263 62.300 0.034 0.000 1.053 198 V CB 2.689 34.534 31.823 0.037 0.000 1.069 198 V HN -0.174 nan 8.190 nan 0.000 0.441 199 M N 1.744 121.374 119.600 0.051 0.000 2.578 199 M HA 0.959 5.438 4.480 -0.000 0.000 0.321 199 M C -0.136 176.181 176.300 0.028 0.000 1.182 199 M CA -0.381 54.947 55.300 0.046 0.000 0.965 199 M CB 1.589 34.244 32.600 0.093 0.000 1.694 199 M HN 1.337 nan 8.290 nan 0.000 0.461 200 A N 2.109 124.930 122.820 0.002 0.000 2.609 200 A HA 0.882 5.201 4.320 -0.000 0.000 0.291 200 A C -2.900 174.612 177.584 -0.120 0.000 1.096 200 A CA -1.373 50.626 52.037 -0.063 0.000 0.684 200 A CB 1.285 20.269 19.000 -0.027 0.000 1.282 200 A HN 0.511 nan 8.150 nan 0.000 0.412 201 P HA 0.311 nan 4.420 nan 0.000 0.267 201 P C 0.621 177.856 177.300 -0.110 0.000 1.209 201 P CA 0.793 63.755 63.100 -0.229 0.000 0.763 201 P CB 0.773 32.267 31.700 -0.345 0.000 0.816 202 G N 1.831 110.666 108.800 0.058 0.000 4.213 202 G HA2 0.240 4.200 3.960 -0.000 0.000 0.274 202 G HA3 0.240 4.200 3.960 -0.000 0.000 0.274 202 G C -0.620 174.436 174.900 0.260 0.000 1.033 202 G CA 0.045 45.261 45.100 0.193 0.000 0.822 202 G HN 0.390 nan 8.290 nan 0.000 0.432 203 V N 0.945 120.978 119.914 0.200 0.000 2.384 203 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 203 V C 0.898 177.105 176.094 0.188 0.000 1.020 203 V CA -0.165 62.264 62.300 0.216 0.000 0.850 203 V CB 1.156 33.081 31.823 0.170 0.000 0.987 203 V HN 0.414 nan 8.190 nan 0.000 0.436 204 S N 4.739 120.553 115.700 0.192 0.000 3.711 204 S HA -0.132 4.338 4.470 -0.000 0.000 0.374 204 S C 0.001 174.719 174.600 0.196 0.000 0.969 204 S CA -0.147 58.158 58.200 0.174 0.000 1.198 204 S CB -0.941 62.340 63.200 0.134 0.000 0.903 204 S HN 0.493 nan 8.310 nan 0.000 0.493 205 I N 3.149 123.870 120.570 0.251 0.000 2.421 205 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 205 I C 0.970 177.258 176.117 0.286 0.000 1.089 205 I CA 0.221 61.696 61.300 0.292 0.000 1.354 205 I CB 0.596 38.831 38.000 0.393 0.000 1.413 205 I HN 0.426 nan 8.210 nan 0.000 0.513 206 Q N 4.611 124.515 119.800 0.174 0.000 2.288 206 Q HA 0.430 4.770 4.340 -0.000 0.000 0.258 206 Q C 0.019 176.011 176.000 -0.013 0.000 0.957 206 Q CA 0.035 55.906 55.803 0.113 0.000 0.919 206 Q CB 2.258 31.044 28.738 0.080 0.000 1.185 206 Q HN 0.705 nan 8.270 nan 0.000 0.408 207 S N 0.672 116.307 115.700 -0.108 0.000 2.727 207 S HA 0.487 4.957 4.470 -0.000 0.000 0.278 207 S C -1.026 173.489 174.600 -0.142 0.000 1.186 207 S CA -0.498 57.506 58.200 -0.327 0.000 0.836 207 S CB 1.092 63.738 63.200 -0.924 0.000 1.186 207 S HN 0.635 nan 8.310 nan 0.000 0.499 208 T N 1.222 115.637 114.554 -0.231 0.000 2.907 208 T HA 0.659 5.008 4.350 -0.000 0.000 0.298 208 T C -0.259 174.308 174.700 -0.222 0.000 1.017 208 T CA -0.407 61.483 62.100 -0.349 0.000 1.118 208 T CB 0.037 68.492 68.868 -0.688 0.000 0.948 208 T HN 0.464 nan 8.240 nan 0.000 0.531 209 L N 2.668 123.801 121.223 -0.150 0.000 2.354 209 L HA 0.517 4.857 4.340 -0.000 0.000 0.264 209 L C -2.502 174.394 176.870 0.043 0.000 1.008 209 L CA -3.116 51.707 54.840 -0.028 0.000 0.819 209 L CB 2.577 44.615 42.059 -0.035 0.000 1.339 209 L HN 0.421 nan 8.230 nan 0.000 0.420 210 P HA 0.065 nan 4.420 nan 0.000 0.265 210 P C 0.428 177.729 177.300 0.003 0.000 1.187 210 P CA 0.593 63.725 63.100 0.055 0.000 0.766 210 P CB 0.492 32.222 31.700 0.051 0.000 0.820 211 G N 2.431 111.210 108.800 -0.034 0.000 2.204 211 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 211 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 211 G C 0.417 175.203 174.900 -0.190 0.000 1.062 211 G CA 0.068 45.115 45.100 -0.088 0.000 0.798 211 G HN 0.739 nan 8.290 nan 0.000 0.496 212 N N -1.252 117.208 118.700 -0.399 0.000 2.714 212 N HA -0.177 4.563 4.740 -0.000 0.000 0.253 212 N C 0.364 175.601 175.510 -0.454 0.000 1.024 212 N CA 2.094 54.708 53.050 -0.725 0.000 0.726 212 N CB -0.709 37.518 38.487 -0.432 0.000 0.908 212 N HN 0.951 nan 8.380 nan 0.000 0.542 213 K N -0.041 120.141 120.400 -0.364 0.000 2.331 213 K HA 0.616 4.936 4.320 -0.000 0.000 0.238 213 K C -0.872 175.428 176.600 -0.500 0.000 1.058 213 K CA -0.595 55.548 56.287 -0.240 0.000 0.871 213 K CB 1.282 33.738 32.500 -0.073 0.000 1.292 213 K HN 0.108 nan 8.250 nan 0.000 0.470 214 Y N -1.475 118.870 120.300 0.076 0.000 2.571 214 Y HA 0.593 5.142 4.550 -0.001 0.000 0.341 214 Y C 0.071 175.969 175.900 -0.003 0.000 1.076 214 Y CA -0.937 57.182 58.100 0.032 0.000 1.029 214 Y CB 2.807 41.283 38.460 0.027 0.000 1.308 214 Y HN 0.779 nan 8.280 nan 0.000 0.461 215 G N 0.019 108.897 108.800 0.130 0.000 2.466 215 G HA2 0.634 4.593 3.960 -0.000 0.000 0.291 215 G HA3 0.634 4.593 3.960 -0.000 0.000 0.291 215 G C -2.084 172.831 174.900 0.025 0.000 1.460 215 G CA -0.391 44.726 45.100 0.028 0.000 0.791 215 G HN 0.806 nan 8.290 nan 0.000 0.505 216 A N -0.291 122.534 122.820 0.008 0.000 2.312 216 A HA 0.878 5.198 4.320 -0.000 0.000 0.328 216 A C -1.494 176.122 177.584 0.055 0.000 1.158 216 A CA -0.512 51.581 52.037 0.093 0.000 0.821 216 A CB 1.043 20.116 19.000 0.121 0.000 1.170 216 A HN 0.766 nan 8.150 nan 0.000 0.490 217 Y N 0.527 120.820 120.300 -0.012 0.000 2.545 217 Y HA 0.477 5.027 4.550 -0.000 0.000 0.348 217 Y C -0.380 175.510 175.900 -0.016 0.000 1.002 217 Y CA -1.956 56.052 58.100 -0.152 0.000 1.039 217 Y CB 2.292 40.443 38.460 -0.515 0.000 1.271 217 Y HN 0.703 nan 8.280 nan 0.000 0.467 218 N N 0.359 119.115 118.700 0.092 0.000 2.314 218 N HA 0.767 5.507 4.740 -0.000 0.000 0.304 218 N C -0.421 175.024 175.510 -0.109 0.000 1.073 218 N CA -0.276 52.805 53.050 0.052 0.000 0.822 218 N CB 2.184 40.661 38.487 -0.015 0.000 1.280 218 N HN 0.864 nan 8.380 nan 0.000 0.489 219 G N -1.111 107.723 108.800 0.056 0.000 2.337 219 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.310 219 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.310 219 G C 0.496 175.546 174.900 0.251 0.000 1.534 219 G CA -0.084 45.016 45.100 0.001 0.000 0.982 219 G HN 0.459 nan 8.290 nan 0.000 0.672 220 T N -1.826 112.892 114.554 0.273 0.000 2.962 220 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 220 T C 2.297 177.098 174.700 0.167 0.000 1.088 220 T CA 2.287 64.516 62.100 0.214 0.000 1.127 220 T CB -0.077 68.890 68.868 0.166 0.000 0.883 220 T HN 0.534 nan 8.240 nan 0.000 0.493 221 S N 0.990 116.785 115.700 0.158 0.000 2.423 221 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 221 S C 1.734 176.428 174.600 0.156 0.000 1.014 221 S CA 0.997 59.300 58.200 0.171 0.000 0.965 221 S CB -0.380 62.982 63.200 0.269 0.000 0.785 221 S HN 0.369 nan 8.310 nan 0.000 0.495 222 M N 0.585 120.302 119.600 0.196 0.000 2.435 222 M HA 0.260 4.740 4.480 -0.000 0.000 0.265 222 M C 2.044 178.544 176.300 0.334 0.000 1.104 222 M CA 0.583 56.042 55.300 0.265 0.000 1.140 222 M CB -0.480 32.308 32.600 0.312 0.000 1.372 222 M HN 0.290 nan 8.290 nan 0.000 0.456 223 A N -1.294 121.687 122.820 0.267 0.000 1.874 223 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 223 A C 2.289 180.021 177.584 0.247 0.000 1.189 223 A CA 1.768 53.951 52.037 0.244 0.000 0.615 223 A CB -1.081 18.001 19.000 0.137 0.000 0.830 223 A HN 0.394 nan 8.150 nan 0.000 0.443 224 S N 0.242 116.048 115.700 0.177 0.000 2.368 224 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 224 S C -0.219 174.459 174.600 0.129 0.000 1.044 224 S CA 1.966 60.247 58.200 0.134 0.000 1.062 224 S CB -0.962 62.305 63.200 0.111 0.000 0.931 224 S HN 0.433 nan 8.310 nan 0.000 0.440 225 P HA -0.109 nan 4.420 nan 0.000 0.217 225 P C 0.611 177.916 177.300 0.008 0.000 1.148 225 P CA 1.577 64.697 63.100 0.033 0.000 0.828 225 P CB -0.331 31.351 31.700 -0.030 0.000 0.783 226 H N -1.043 118.056 119.070 0.048 0.000 2.353 226 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 226 H C 1.943 177.294 175.328 0.038 0.000 1.090 226 H CA 1.295 57.366 56.048 0.038 0.000 1.327 226 H CB -0.987 28.796 29.762 0.035 0.000 1.383 226 H HN -0.088 nan 8.280 nan 0.000 0.508 227 V N 0.506 120.522 119.914 0.170 0.000 2.323 227 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 227 V C 2.607 178.755 176.094 0.089 0.000 1.041 227 V CA 1.498 63.865 62.300 0.112 0.000 1.025 227 V CB -1.069 30.812 31.823 0.097 0.000 0.656 227 V HN 0.564 nan 8.190 nan 0.000 0.451 228 A N 0.855 123.725 122.820 0.082 0.000 1.917 228 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 228 A C 2.407 180.030 177.584 0.066 0.000 1.182 228 A CA 2.207 54.287 52.037 0.072 0.000 0.633 228 A CB -1.299 17.741 19.000 0.067 0.000 0.819 228 A HN 0.543 nan 8.150 nan 0.000 0.448 229 G N -0.734 108.099 108.800 0.054 0.000 2.418 229 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 229 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 229 G C 1.761 176.699 174.900 0.063 0.000 1.158 229 G CA 1.431 46.559 45.100 0.048 0.000 0.771 229 G HN 0.829 nan 8.290 nan 0.000 0.545 230 A N 1.330 124.191 122.820 0.068 0.000 1.908 230 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 230 A C 2.842 180.463 177.584 0.062 0.000 1.181 230 A CA 2.416 54.491 52.037 0.063 0.000 0.627 230 A CB -0.902 18.138 19.000 0.067 0.000 0.818 230 A HN 0.846 nan 8.150 nan 0.000 0.445 231 A N -0.118 122.744 122.820 0.071 0.000 1.908 231 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 231 A C 2.528 180.152 177.584 0.066 0.000 1.181 231 A CA 2.412 54.495 52.037 0.077 0.000 0.627 231 A CB -1.101 17.948 19.000 0.082 0.000 0.818 231 A HN 1.154 nan 8.150 nan 0.000 0.445 232 A N -0.389 122.470 122.820 0.065 0.000 1.902 232 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 232 A C 2.194 179.809 177.584 0.052 0.000 1.181 232 A CA 1.535 53.609 52.037 0.062 0.000 0.623 232 A CB -0.599 18.441 19.000 0.067 0.000 0.818 232 A HN 0.488 nan 8.150 nan 0.000 0.443 233 L N -0.676 120.580 121.223 0.055 0.000 2.017 233 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 233 L C 2.510 179.362 176.870 -0.029 0.000 1.073 233 L CA 1.409 56.278 54.840 0.049 0.000 0.745 233 L CB -0.609 41.490 42.059 0.067 0.000 0.894 233 L HN 0.372 nan 8.230 nan 0.000 0.432 234 I N -0.191 120.362 120.570 -0.029 0.000 2.151 234 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 234 I C 2.454 178.486 176.117 -0.141 0.000 1.080 234 I CA 1.532 62.775 61.300 -0.095 0.000 1.339 234 I CB -0.338 37.660 38.000 -0.003 0.000 1.039 234 I HN 0.217 nan 8.210 nan 0.000 0.409 235 L N 0.359 121.557 121.223 -0.041 0.000 2.131 235 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 235 L C 2.783 179.622 176.870 -0.050 0.000 1.092 235 L CA 1.577 56.406 54.840 -0.019 0.000 0.759 235 L CB -0.603 41.482 42.059 0.044 0.000 0.903 235 L HN 0.422 nan 8.230 nan 0.000 0.435 236 S N -0.552 115.125 115.700 -0.039 0.000 2.406 236 S HA -0.225 4.245 4.470 -0.000 0.000 0.228 236 S C 1.992 176.555 174.600 -0.061 0.000 1.020 236 S CA 0.990 59.198 58.200 0.012 0.000 0.965 236 S CB -0.140 63.118 63.200 0.097 0.000 0.798 236 S HN 0.354 nan 8.310 nan 0.000 0.488 237 K N 0.320 120.508 120.400 -0.354 0.000 2.186 237 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 237 K C 0.087 176.179 176.600 -0.847 0.000 1.052 237 K CA 0.634 56.421 56.287 -0.832 0.000 0.965 237 K CB 0.140 31.864 32.500 -1.294 0.000 0.746 237 K HN 0.483 nan 8.250 nan 0.000 0.457 238 H N 0.268 119.037 119.070 -0.502 0.000 2.429 238 H HA 0.145 4.701 4.556 0.000 0.000 0.231 238 H C -2.205 172.954 175.328 -0.282 0.000 1.416 238 H CA -1.565 54.142 56.048 -0.569 0.000 1.443 238 H CB 1.526 30.383 29.762 -1.509 0.000 1.591 238 H HN 0.169 nan 8.280 nan 0.000 0.507 239 P HA -0.149 nan 4.420 nan 0.000 0.223 239 P C 1.152 178.501 177.300 0.082 0.000 1.144 239 P CA 0.898 64.009 63.100 0.017 0.000 0.783 239 P CB 0.733 32.437 31.700 0.007 0.000 0.771 240 N N -1.461 117.316 118.700 0.128 0.000 2.415 240 N HA -0.043 4.696 4.740 -0.000 0.000 0.176 240 N C 0.280 175.978 175.510 0.313 0.000 1.042 240 N CA 0.119 53.287 53.050 0.196 0.000 0.902 240 N CB -0.112 38.502 38.487 0.212 0.000 0.986 240 N HN 0.055 nan 8.380 nan 0.000 0.447 241 W N 2.535 123.865 121.300 0.049 0.000 2.193 241 W HA 0.016 4.676 4.660 0.000 0.000 0.338 241 W C 1.253 177.778 176.519 0.009 0.000 1.310 241 W CA -0.392 56.961 57.345 0.013 0.000 1.243 241 W CB -0.230 29.231 29.460 0.001 0.000 1.165 241 W HN -0.080 nan 8.180 nan 0.000 0.566 242 T N 0.039 114.671 114.554 0.131 0.000 2.824 242 T HA 0.090 4.440 4.350 -0.000 0.000 0.277 242 T C 1.276 176.018 174.700 0.071 0.000 0.975 242 T CA -0.320 61.821 62.100 0.068 0.000 0.966 242 T CB 0.783 69.654 68.868 0.004 0.000 1.054 242 T HN 0.459 nan 8.240 nan 0.000 0.533 243 N N 0.476 119.206 118.700 0.051 0.000 2.223 243 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 243 N C 1.501 177.025 175.510 0.023 0.000 1.016 243 N CA 1.583 54.664 53.050 0.052 0.000 0.863 243 N CB -1.624 36.887 38.487 0.041 0.000 0.983 243 N HN 0.659 nan 8.380 nan 0.000 0.429 244 T N 1.265 115.813 114.554 -0.011 0.000 2.684 244 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 244 T C 1.877 176.525 174.700 -0.087 0.000 1.036 244 T CA 1.572 63.645 62.100 -0.046 0.000 1.148 244 T CB -0.229 68.603 68.868 -0.059 0.000 0.863 244 T HN 0.376 nan 8.240 nan 0.000 0.436 245 Q N -0.031 119.682 119.800 -0.146 0.000 2.079 245 Q HA -0.042 4.297 4.340 -0.000 0.000 0.200 245 Q C 2.607 178.508 176.000 -0.165 0.000 0.974 245 Q CA 0.992 56.599 55.803 -0.327 0.000 0.840 245 Q CB -0.238 28.119 28.738 -0.634 0.000 0.898 245 Q HN 0.342 nan 8.270 nan 0.000 0.430 246 V N 0.913 120.869 119.914 0.070 0.000 2.295 246 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 246 V C 2.336 178.497 176.094 0.110 0.000 1.049 246 V CA 2.158 64.590 62.300 0.220 0.000 1.024 246 V CB -0.613 31.339 31.823 0.215 0.000 0.648 246 V HN 0.336 nan 8.190 nan 0.000 0.447 247 R N 0.262 120.795 120.500 0.055 0.000 2.070 247 R HA -0.165 4.175 4.340 -0.000 0.000 0.233 247 R C 2.513 178.820 176.300 0.011 0.000 1.137 247 R CA 2.101 58.221 56.100 0.033 0.000 0.945 247 R CB -0.466 29.848 30.300 0.022 0.000 0.845 247 R HN 0.500 nan 8.270 nan 0.000 0.430 248 S N 0.167 115.849 115.700 -0.030 0.000 2.365 248 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 248 S C 2.002 176.582 174.600 -0.033 0.000 1.039 248 S CA 1.658 59.827 58.200 -0.052 0.000 1.033 248 S CB -0.441 62.695 63.200 -0.107 0.000 0.887 248 S HN 0.424 nan 8.310 nan 0.000 0.447 249 S N 0.912 116.595 115.700 -0.027 0.000 2.370 249 S HA 0.020 4.490 4.470 -0.000 0.000 0.226 249 S C 1.768 176.409 174.600 0.067 0.000 1.033 249 S CA 0.887 59.112 58.200 0.041 0.000 1.011 249 S CB -0.416 62.895 63.200 0.185 0.000 0.852 249 S HN 0.393 nan 8.310 nan 0.000 0.457 250 L N 0.846 122.113 121.223 0.073 0.000 2.046 250 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 250 L C 2.426 179.321 176.870 0.041 0.000 1.077 250 L CA 1.382 56.259 54.840 0.063 0.000 0.747 250 L CB -0.404 41.695 42.059 0.067 0.000 0.896 250 L HN 0.391 nan 8.230 nan 0.000 0.432 251 E N -0.583 119.634 120.200 0.029 0.000 2.358 251 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 251 E C 1.162 177.770 176.600 0.014 0.000 1.010 251 E CA 0.302 56.714 56.400 0.020 0.000 0.856 251 E CB 0.065 29.772 29.700 0.012 0.000 0.795 251 E HN 0.421 nan 8.360 nan 0.000 0.504 252 N N 0.412 119.118 118.700 0.010 0.000 2.336 252 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 252 N C 0.939 176.456 175.510 0.012 0.000 1.113 252 N CA 0.792 53.844 53.050 0.004 0.000 0.858 252 N CB 0.804 39.284 38.487 -0.011 0.000 0.970 252 N HN 0.162 nan 8.380 nan 0.000 0.471 253 T N -3.283 111.284 114.554 0.021 0.000 3.145 253 T HA 0.101 4.451 4.350 -0.000 0.000 0.281 253 T C 0.679 175.392 174.700 0.021 0.000 1.003 253 T CA -0.468 61.646 62.100 0.024 0.000 0.901 253 T CB -0.336 68.555 68.868 0.037 0.000 1.112 253 T HN 0.031 nan 8.240 nan 0.000 0.535 254 T N 0.715 115.281 114.554 0.020 0.000 2.802 254 T HA 0.328 4.678 4.350 -0.000 0.000 0.305 254 T C 0.095 174.802 174.700 0.011 0.000 1.053 254 T CA -0.257 61.855 62.100 0.020 0.000 1.058 254 T CB 0.591 69.474 68.868 0.025 0.000 0.988 254 T HN 0.118 nan 8.240 nan 0.000 0.539 255 T N 3.480 118.039 114.554 0.008 0.000 2.747 255 T HA 0.252 4.601 4.350 -0.000 0.000 0.301 255 T C 0.222 174.914 174.700 -0.015 0.000 0.952 255 T CA -0.877 61.221 62.100 -0.004 0.000 0.983 255 T CB 0.238 69.103 68.868 -0.005 0.000 0.930 255 T HN 0.428 nan 8.240 nan 0.000 0.494 256 K N 4.233 124.619 120.400 -0.023 0.000 2.448 256 K HA 0.242 4.562 4.320 -0.000 0.000 0.278 256 K C 0.461 176.999 176.600 -0.103 0.000 1.009 256 K CA 0.013 56.275 56.287 -0.042 0.000 0.995 256 K CB 0.828 33.308 32.500 -0.033 0.000 0.917 256 K HN 0.504 nan 8.250 nan 0.000 0.481 257 L N 0.433 121.544 121.223 -0.186 0.000 2.956 257 L HA 0.350 4.690 4.340 -0.000 0.000 0.188 257 L C 1.445 178.000 176.870 -0.525 0.000 1.348 257 L CA 0.110 54.694 54.840 -0.428 0.000 2.334 257 L CB -0.346 41.348 42.059 -0.608 0.000 2.247 257 L HN 0.740 nan 8.230 nan 0.000 1.007 258 G N -1.293 106.961 108.800 -0.911 0.000 3.008 258 G HA2 0.152 4.112 3.960 -0.000 0.000 0.181 258 G HA3 0.152 4.112 3.960 -0.000 0.000 0.181 258 G C -1.356 173.571 174.900 0.044 0.000 1.309 258 G CA -0.216 44.687 45.100 -0.330 0.000 1.009 258 G HN 0.270 nan 8.290 nan 0.000 0.584 259 D N -0.162 120.388 120.400 0.249 0.000 2.493 259 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 259 D C 1.972 178.502 176.300 0.384 0.000 1.142 259 D CA 0.580 54.770 54.000 0.316 0.000 0.872 259 D CB 1.174 42.215 40.800 0.401 0.000 1.173 259 D HN 0.238 nan 8.370 nan 0.000 0.467 260 S N 3.640 119.484 115.700 0.240 0.000 2.419 260 S HA -0.241 4.229 4.470 -0.000 0.000 0.235 260 S C 2.005 176.688 174.600 0.138 0.000 1.019 260 S CA 0.448 58.756 58.200 0.181 0.000 0.982 260 S CB -0.632 62.632 63.200 0.106 0.000 0.789 260 S HN 0.603 nan 8.310 nan 0.000 0.490 261 F N 1.737 121.684 119.950 -0.005 0.000 2.161 261 F HA -0.078 4.450 4.527 0.002 0.000 0.300 261 F C 1.692 177.273 175.800 -0.366 0.000 1.089 261 F CA 1.286 59.139 58.000 -0.245 0.000 1.282 261 F CB -0.248 38.490 39.000 -0.436 0.000 1.010 261 F HN 0.200 nan 8.300 nan 0.000 0.485 262 Y N -3.647 116.738 120.300 0.141 0.000 2.507 262 Y HA 0.086 4.634 4.550 -0.003 0.000 0.263 262 Y C 0.888 176.608 175.900 -0.300 0.000 1.093 262 Y CA 0.360 58.414 58.100 -0.076 0.000 1.285 262 Y CB -0.131 38.320 38.460 -0.015 0.000 1.115 262 Y HN -0.008 nan 8.280 nan 0.000 0.533 263 Y N -0.741 119.630 120.300 0.118 0.000 2.563 263 Y HA 0.413 4.962 4.550 -0.002 0.000 0.250 263 Y C 1.561 177.470 175.900 0.015 0.000 1.126 263 Y CA -0.181 57.953 58.100 0.055 0.000 1.231 263 Y CB 0.644 39.148 38.460 0.074 0.000 1.288 263 Y HN 0.111 nan 8.280 nan 0.000 0.537 264 G N 1.151 110.020 108.800 0.115 0.000 2.574 264 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.286 264 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.286 264 G C 1.103 176.057 174.900 0.090 0.000 1.212 264 G CA 0.534 45.667 45.100 0.056 0.000 0.979 264 G HN 0.172 nan 8.290 nan 0.000 0.557 265 K N 2.295 122.733 120.400 0.062 0.000 2.432 265 K HA 0.350 4.670 4.320 -0.000 0.000 0.196 265 K C 1.412 178.046 176.600 0.057 0.000 1.038 265 K CA 1.545 57.863 56.287 0.051 0.000 0.986 265 K CB -0.237 32.283 32.500 0.033 0.000 0.782 265 K HN 2.121 nan 8.250 nan 0.000 0.485 266 G N 1.114 109.968 108.800 0.089 0.000 2.409 266 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.421 266 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.421 266 G C -1.540 173.406 174.900 0.077 0.000 1.259 266 G CA -0.698 44.454 45.100 0.087 0.000 1.011 266 G HN 0.114 nan 8.290 nan 0.000 0.497 267 L N 1.259 122.518 121.223 0.059 0.000 2.367 267 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 267 L C 1.234 178.120 176.870 0.027 0.000 1.129 267 L CA -0.328 54.538 54.840 0.043 0.000 0.839 267 L CB 0.401 42.480 42.059 0.033 0.000 1.133 267 L HN 0.849 nan 8.230 nan 0.000 0.453 268 I N 2.071 122.657 120.570 0.026 0.000 2.836 268 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 268 I C -0.075 176.051 176.117 0.015 0.000 1.174 268 I CA 0.024 61.340 61.300 0.027 0.000 1.405 268 I CB 0.448 38.471 38.000 0.038 0.000 1.385 268 I HN 0.733 nan 8.210 nan 0.000 0.594 269 N N 4.628 123.338 118.700 0.017 0.000 2.609 269 N HA 0.138 4.877 4.740 -0.000 0.000 0.268 269 N C -0.072 175.446 175.510 0.014 0.000 1.106 269 N CA -0.574 52.480 53.050 0.007 0.000 0.823 269 N CB 1.814 40.305 38.487 0.007 0.000 1.263 269 N HN 0.695 nan 8.380 nan 0.000 0.533 270 V N 3.203 123.121 119.914 0.007 0.000 2.667 270 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 270 V C 1.978 178.072 176.094 -0.000 0.000 1.065 270 V CA 2.091 64.397 62.300 0.010 0.000 1.083 270 V CB -0.259 31.568 31.823 0.007 0.000 0.692 270 V HN 0.759 nan 8.190 nan 0.000 0.468 271 E N -0.032 120.163 120.200 -0.009 0.000 2.077 271 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 271 E C 2.156 178.760 176.600 0.008 0.000 0.989 271 E CA 1.476 57.872 56.400 -0.007 0.000 0.800 271 E CB -0.274 29.420 29.700 -0.010 0.000 0.746 271 E HN 0.680 nan 8.360 nan 0.000 0.452 272 A N 1.306 124.136 122.820 0.016 0.000 1.855 272 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 272 A C 2.453 180.067 177.584 0.049 0.000 1.191 272 A CA 1.718 53.772 52.037 0.029 0.000 0.613 272 A CB -0.923 18.092 19.000 0.025 0.000 0.829 272 A HN 0.407 nan 8.150 nan 0.000 0.442 273 A N -0.113 122.740 122.820 0.055 0.000 1.948 273 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 273 A C 2.389 180.042 177.584 0.115 0.000 1.177 273 A CA 2.249 54.341 52.037 0.092 0.000 0.636 273 A CB -0.915 18.132 19.000 0.080 0.000 0.815 273 A HN 1.149 nan 8.150 nan 0.000 0.449 274 A N -1.918 120.921 122.820 0.033 0.000 2.119 274 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 274 A C 0.949 178.509 177.584 -0.041 0.000 1.153 274 A CA 0.968 52.971 52.037 -0.057 0.000 0.692 274 A CB -0.321 18.621 19.000 -0.096 0.000 0.799 274 A HN 0.678 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.829 119.800 0.049 0.000 2.315 275 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 275 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 275 Q CB 0.000 28.829 28.738 0.152 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481