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 1gqz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQcGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD DNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQAcGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.459 176.300 0.265 0.000 1.140 1 M CA 0.000 55.419 55.300 0.199 0.000 0.988 1 M CB 0.000 32.736 32.600 0.227 0.000 1.302 2 Q N 3.801 123.730 119.800 0.216 0.000 2.340 2 Q HA 0.701 5.042 4.340 0.000 0.000 0.249 2 Q C -1.115 175.075 176.000 0.316 0.000 0.957 2 Q CA 0.157 56.074 55.803 0.190 0.000 0.882 2 Q CB 1.164 29.971 28.738 0.115 0.000 1.235 2 Q HN 0.512 nan 8.270 nan 0.000 0.439 3 F N -2.405 117.625 119.950 0.134 0.000 2.711 3 F HA 0.723 5.250 4.527 0.000 0.000 0.313 3 F C -1.190 174.680 175.800 0.118 0.000 1.141 3 F CA -1.039 57.026 58.000 0.109 0.000 0.941 3 F CB 1.258 40.283 39.000 0.041 0.000 1.349 3 F HN 0.277 nan 8.300 nan 0.000 0.464 4 S N 0.728 116.565 115.700 0.229 0.000 2.542 4 S HA 0.618 5.088 4.470 0.000 0.000 0.293 4 S C -1.402 173.205 174.600 0.011 0.000 1.089 4 S CA -0.803 57.441 58.200 0.073 0.000 0.961 4 S CB 1.841 65.253 63.200 0.354 0.000 1.062 4 S HN 0.675 nan 8.310 nan 0.000 0.483 5 K N 2.235 122.419 120.400 -0.360 0.000 2.235 5 K HA 0.660 4.980 4.320 0.000 0.000 0.266 5 K C -0.947 175.477 176.600 -0.293 0.000 0.980 5 K CA -0.049 56.011 56.287 -0.378 0.000 0.849 5 K CB 0.535 32.485 32.500 -0.916 0.000 1.098 5 K HN 0.623 nan 8.250 nan 0.000 0.445 6 M N 2.592 122.154 119.600 -0.063 0.000 2.667 6 M HA 0.420 4.901 4.480 0.000 0.000 0.286 6 M C -1.103 175.316 176.300 0.198 0.000 1.270 6 M CA -1.119 54.176 55.300 -0.007 0.000 0.826 6 M CB 2.335 34.908 32.600 -0.044 0.000 1.743 6 M HN 0.840 nan 8.290 nan 0.000 0.460 7 H N -1.383 117.762 119.070 0.126 0.000 2.961 7 H HA 0.910 5.466 4.556 0.000 0.000 0.371 7 H C -1.182 174.255 175.328 0.181 0.000 1.190 7 H CA -0.900 55.279 56.048 0.219 0.000 1.138 7 H CB 2.027 31.863 29.762 0.123 0.000 1.816 7 H HN 0.875 nan 8.280 nan 0.000 0.551 8 G N 1.468 110.526 108.800 0.430 0.000 2.768 8 G HA2 0.432 4.392 3.960 0.000 0.000 0.297 8 G HA3 0.432 4.392 3.960 0.000 0.000 0.297 8 G C -0.549 174.536 174.900 0.308 0.000 1.430 8 G CA -0.834 44.427 45.100 0.268 0.000 1.030 8 G HN 1.011 nan 8.290 nan 0.000 0.553 9 L N 0.484 121.833 121.223 0.210 0.000 3.839 9 L HA -0.287 4.053 4.340 0.000 0.000 0.416 9 L C 1.815 178.763 176.870 0.129 0.000 1.195 9 L CA 1.031 55.963 54.840 0.153 0.000 0.946 9 L CB -1.192 40.948 42.059 0.135 0.000 1.891 9 L HN 2.201 nan 8.230 nan 0.000 0.963 10 G N -1.301 107.579 108.800 0.132 0.000 2.176 10 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 10 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 10 G C 0.077 174.993 174.900 0.025 0.000 0.979 10 G CA 0.504 45.638 45.100 0.057 0.000 0.641 10 G HN 0.601 nan 8.290 nan 0.000 0.530 11 N N 1.369 120.100 118.700 0.051 0.000 2.417 11 N HA 0.520 5.260 4.740 0.000 0.000 0.300 11 N C -1.118 174.335 175.510 -0.095 0.000 1.102 11 N CA -0.410 52.573 53.050 -0.112 0.000 0.886 11 N CB 1.255 39.551 38.487 -0.317 0.000 1.203 11 N HN 0.371 nan 8.380 nan 0.000 0.496 12 D N 1.080 121.373 120.400 -0.179 0.000 2.192 12 D HA 0.323 4.963 4.640 0.000 0.000 0.246 12 D C -1.029 175.149 176.300 -0.204 0.000 1.042 12 D CA -0.238 53.746 54.000 -0.027 0.000 0.847 12 D CB 0.991 41.819 40.800 0.047 0.000 1.186 12 D HN 0.223 nan 8.370 nan 0.000 0.461 13 F N 0.411 120.378 119.950 0.029 0.000 2.532 13 F HA 0.383 4.910 4.527 0.000 0.000 0.321 13 F C 0.139 175.859 175.800 -0.134 0.000 1.089 13 F CA -1.147 56.816 58.000 -0.061 0.000 0.926 13 F CB 2.320 41.263 39.000 -0.094 0.000 1.168 13 F HN 0.065 nan 8.300 nan 0.000 0.459 14 V N 3.762 123.590 119.914 -0.143 0.000 2.394 14 V HA 0.535 4.655 4.120 0.000 0.000 0.282 14 V C -0.617 175.341 176.094 -0.228 0.000 1.031 14 V CA -0.677 61.481 62.300 -0.237 0.000 0.881 14 V CB 1.666 33.140 31.823 -0.581 0.000 0.982 14 V HN 0.514 nan 8.190 nan 0.000 0.451 15 V N 5.948 125.751 119.914 -0.184 0.000 2.448 15 V HA 0.580 4.700 4.120 0.000 0.000 0.295 15 V C -0.393 175.458 176.094 -0.405 0.000 1.025 15 V CA -0.572 61.478 62.300 -0.416 0.000 0.859 15 V CB 1.961 33.362 31.823 -0.704 0.000 0.988 15 V HN 0.580 nan 8.190 nan 0.000 0.431 16 V N 2.765 122.484 119.914 -0.325 0.000 2.588 16 V HA 0.400 4.520 4.120 0.000 0.000 0.304 16 V C -0.476 175.622 176.094 0.007 0.000 1.042 16 V CA -0.685 61.590 62.300 -0.042 0.000 0.877 16 V CB 2.156 34.053 31.823 0.123 0.000 0.996 16 V HN 0.924 nan 8.190 nan 0.000 0.425 17 D N 3.583 124.126 120.400 0.239 0.000 2.359 17 D HA 0.229 4.870 4.640 0.000 0.000 0.250 17 D C 1.029 177.461 176.300 0.220 0.000 1.264 17 D CA 0.206 54.387 54.000 0.302 0.000 0.911 17 D CB 1.236 42.241 40.800 0.341 0.000 1.056 17 D HN 0.704 nan 8.370 nan 0.000 0.499 18 G N 2.403 111.333 108.800 0.215 0.000 3.371 18 G HA2 0.099 4.059 3.960 0.000 0.000 0.248 18 G HA3 0.099 4.059 3.960 0.000 0.000 0.248 18 G C 1.130 176.154 174.900 0.207 0.000 1.161 18 G CA -0.114 45.112 45.100 0.210 0.000 0.796 18 G HN 0.449 nan 8.290 nan 0.000 0.539 19 V N 0.469 120.507 119.914 0.207 0.000 2.581 19 V HA -0.015 4.105 4.120 0.000 0.000 0.240 19 V C 2.854 179.030 176.094 0.136 0.000 1.054 19 V CA 2.107 64.519 62.300 0.186 0.000 1.076 19 V CB 0.105 32.072 31.823 0.240 0.000 0.748 19 V HN 0.496 nan 8.190 nan 0.000 0.474 20 T N -2.086 112.547 114.554 0.130 0.000 3.060 20 T HA 0.187 4.537 4.350 0.000 0.000 0.249 20 T C 0.582 175.338 174.700 0.093 0.000 1.079 20 T CA 0.066 62.224 62.100 0.096 0.000 1.013 20 T CB 0.080 68.996 68.868 0.081 0.000 0.975 20 T HN 0.492 nan 8.240 nan 0.000 0.518 21 Q N 0.767 120.634 119.800 0.111 0.000 2.387 21 Q HA 0.451 4.792 4.340 0.000 0.000 0.273 21 Q C -1.260 174.799 176.000 0.098 0.000 1.089 21 Q CA -0.764 55.099 55.803 0.099 0.000 0.824 21 Q CB 1.750 30.556 28.738 0.114 0.000 1.367 21 Q HN 0.326 nan 8.270 nan 0.000 0.443 22 N N 0.976 119.718 118.700 0.071 0.000 2.462 22 N HA 0.341 5.081 4.740 0.000 0.000 0.242 22 N C -1.026 174.497 175.510 0.022 0.000 1.010 22 N CA -0.359 52.728 53.050 0.062 0.000 0.939 22 N CB 1.321 39.835 38.487 0.044 0.000 1.127 22 N HN 0.298 nan 8.380 nan 0.000 0.509 23 V N 0.336 120.261 119.914 0.018 0.000 2.769 23 V HA 0.804 4.924 4.120 0.000 0.000 0.312 23 V C -1.033 174.998 176.094 -0.106 0.000 1.061 23 V CA -0.808 61.401 62.300 -0.151 0.000 0.931 23 V CB 1.625 33.356 31.823 -0.153 0.000 1.010 23 V HN 0.509 nan 8.190 nan 0.000 0.433 24 F N 4.175 123.778 119.950 -0.578 0.000 2.635 24 F HA 0.835 5.362 4.527 0.000 0.000 0.314 24 F C -2.079 173.337 175.800 -0.641 0.000 1.119 24 F CA -1.107 56.652 58.000 -0.402 0.000 1.000 24 F CB 1.947 40.844 39.000 -0.171 0.000 1.278 24 F HN 0.582 nan 8.300 nan 0.000 0.446 25 F N 2.681 122.114 119.950 -0.861 0.000 2.556 25 F HA 0.562 5.089 4.527 0.000 0.000 0.314 25 F C 0.214 175.540 175.800 -0.789 0.000 1.106 25 F CA -0.840 56.778 58.000 -0.637 0.000 0.911 25 F CB 2.307 40.970 39.000 -0.561 0.000 1.190 25 F HN 0.556 nan 8.300 nan 0.000 0.448 26 T N -0.704 113.712 114.554 -0.231 0.000 2.874 26 T HA 0.338 4.688 4.350 0.000 0.000 0.281 26 T C -2.186 172.452 174.700 -0.103 0.000 0.994 26 T CA -1.966 60.045 62.100 -0.147 0.000 1.015 26 T CB 1.692 70.556 68.868 -0.007 0.000 1.028 26 T HN 0.251 nan 8.240 nan 0.000 0.523 27 P HA -0.026 nan 4.420 nan 0.000 0.215 27 P C 1.890 179.171 177.300 -0.030 0.000 1.153 27 P CA 1.970 65.049 63.100 -0.035 0.000 0.853 27 P CB -0.274 31.427 31.700 0.003 0.000 0.788 28 E N -0.595 119.596 120.200 -0.015 0.000 2.085 28 E HA -0.220 4.130 4.350 0.000 0.000 0.194 28 E C 1.992 178.584 176.600 -0.013 0.000 0.994 28 E CA 2.221 58.615 56.400 -0.010 0.000 0.801 28 E CB -2.181 27.521 29.700 0.004 0.000 0.743 28 E HN 0.258 nan 8.360 nan 0.000 0.453 29 T N 0.346 114.899 114.554 -0.000 0.000 2.777 29 T HA 0.011 4.361 4.350 0.000 0.000 0.266 29 T C 2.121 176.805 174.700 -0.026 0.000 1.040 29 T CA 1.154 63.268 62.100 0.022 0.000 1.141 29 T CB -0.291 68.638 68.868 0.102 0.000 0.868 29 T HN 0.451 nan 8.240 nan 0.000 0.444 30 I N 0.797 121.323 120.570 -0.073 0.000 2.179 30 I HA -0.194 3.976 4.170 0.000 0.000 0.242 30 I C 2.787 178.862 176.117 -0.071 0.000 1.088 30 I CA 1.373 62.611 61.300 -0.103 0.000 1.357 30 I CB -0.368 37.547 38.000 -0.141 0.000 1.051 30 I HN 0.128 nan 8.210 nan 0.000 0.409 31 R N 0.149 120.601 120.500 -0.079 0.000 2.096 31 R HA -0.160 4.180 4.340 0.000 0.000 0.235 31 R C 2.477 178.692 176.300 -0.141 0.000 1.127 31 R CA 1.040 57.071 56.100 -0.115 0.000 0.968 31 R CB -0.374 29.881 30.300 -0.074 0.000 0.861 31 R HN 0.337 nan 8.270 nan 0.000 0.440 32 R N 1.163 121.608 120.500 -0.093 0.000 2.075 32 R HA -0.084 4.256 4.340 0.000 0.000 0.232 32 R C 2.128 178.361 176.300 -0.112 0.000 1.126 32 R CA 1.235 57.287 56.100 -0.080 0.000 0.963 32 R CB -0.177 30.101 30.300 -0.035 0.000 0.858 32 R HN 0.222 nan 8.270 nan 0.000 0.435 33 L N 0.060 121.218 121.223 -0.109 0.000 2.156 33 L HA -0.037 4.303 4.340 0.000 0.000 0.208 33 L C 2.579 179.252 176.870 -0.329 0.000 1.095 33 L CA 1.013 55.799 54.840 -0.091 0.000 0.770 33 L CB -0.385 41.687 42.059 0.022 0.000 0.914 33 L HN 0.225 nan 8.230 nan 0.000 0.439 34 A N -0.592 121.795 122.820 -0.723 0.000 2.066 34 A HA -0.117 4.203 4.320 0.000 0.000 0.218 34 A C 1.223 178.419 177.584 -0.647 0.000 1.157 34 A CA 0.291 51.501 52.037 -1.378 0.000 0.670 34 A CB -0.540 17.745 19.000 -1.192 0.000 0.804 34 A HN 0.407 nan 8.150 nan 0.000 0.453 35 N N 0.640 119.122 118.700 -0.363 0.000 2.411 35 N HA -0.017 4.723 4.740 0.000 0.000 0.261 35 N C 0.731 176.130 175.510 -0.186 0.000 1.248 35 N CA 0.143 53.069 53.050 -0.206 0.000 0.885 35 N CB 0.363 38.779 38.487 -0.118 0.000 1.062 35 N HN 0.374 nan 8.380 nan 0.000 0.471 36 R N 2.415 122.809 120.500 -0.176 0.000 2.193 36 R HA -0.061 4.279 4.340 0.000 0.000 0.213 36 R C 0.703 176.795 176.300 -0.346 0.000 1.055 36 R CA 0.946 56.891 56.100 -0.259 0.000 0.995 36 R CB 0.047 30.165 30.300 -0.305 0.000 0.893 36 R HN 0.683 nan 8.270 nan 0.000 0.459 37 H N -2.100 116.932 119.070 -0.063 0.000 2.516 37 H HA 0.112 4.668 4.556 0.000 0.000 0.284 37 H C 1.317 176.623 175.328 -0.037 0.000 0.999 37 H CA 0.668 56.690 56.048 -0.043 0.000 1.303 37 H CB 0.589 30.327 29.762 -0.040 0.000 1.452 37 H HN 0.070 nan 8.280 nan 0.000 0.530 38 C N 0.026 119.352 119.300 0.043 0.000 3.336 38 C HA 0.541 5.001 4.460 0.000 0.000 0.291 38 C C 1.544 176.527 174.990 -0.012 0.000 1.363 38 C CA 0.089 59.117 59.018 0.017 0.000 1.737 38 C CB -0.183 27.566 27.740 0.015 0.000 2.274 38 C HN 0.602 nan 8.230 nan 0.000 0.663 39 G N 0.090 108.863 108.800 -0.046 0.000 3.212 39 G HA2 0.552 4.512 3.960 0.000 0.000 0.188 39 G HA3 0.552 4.512 3.960 0.000 0.000 0.188 39 G C 0.559 175.434 174.900 -0.041 0.000 1.254 39 G CA -0.318 44.748 45.100 -0.057 0.000 0.957 39 G HN 0.088 nan 8.290 nan 0.000 0.596 40 I N 0.771 121.316 120.570 -0.043 0.000 2.286 40 I HA 0.207 4.377 4.170 0.000 0.000 0.245 40 I C 1.400 177.534 176.117 0.028 0.000 1.104 40 I CA 1.414 62.731 61.300 0.029 0.000 1.397 40 I CB -0.392 37.595 38.000 -0.022 0.000 1.072 40 I HN 0.773 nan 8.210 nan 0.000 0.417 41 G N 2.065 110.805 108.800 -0.101 0.000 3.436 41 G HA2 -0.125 3.835 3.960 0.000 0.000 0.685 41 G HA3 -0.125 3.835 3.960 0.000 0.000 0.685 41 G C -0.689 174.179 174.900 -0.053 0.000 1.039 41 G CA -0.346 44.652 45.100 -0.170 0.000 0.879 41 G HN 0.377 nan 8.290 nan 0.000 0.478 42 F N -0.409 119.475 119.950 -0.111 0.000 2.741 42 F HA 0.739 5.266 4.527 0.000 0.000 0.311 42 F C -0.048 175.658 175.800 -0.157 0.000 1.149 42 F CA -1.240 56.681 58.000 -0.132 0.000 0.930 42 F CB 0.455 39.369 39.000 -0.143 0.000 1.312 42 F HN 0.135 nan 8.300 nan 0.000 0.450 43 D N -0.492 119.937 120.400 0.048 0.000 2.240 43 D HA 0.070 4.710 4.640 0.000 0.000 0.206 43 D C -0.075 176.244 176.300 0.031 0.000 0.963 43 D CA 1.315 55.283 54.000 -0.052 0.000 0.863 43 D CB 0.343 41.032 40.800 -0.184 0.000 0.973 43 D HN 0.445 nan 8.370 nan 0.000 0.501 44 Q N 0.276 120.080 119.800 0.007 0.000 2.345 44 Q HA 0.418 4.758 4.340 0.000 0.000 0.275 44 Q C -1.284 174.626 176.000 -0.150 0.000 1.063 44 Q CA -0.802 54.971 55.803 -0.049 0.000 0.819 44 Q CB 3.100 31.654 28.738 -0.308 0.000 1.356 44 Q HN 0.010 nan 8.270 nan 0.000 0.418 45 L N 2.570 123.694 121.223 -0.165 0.000 2.313 45 L HA 0.590 4.930 4.340 0.000 0.000 0.283 45 L C -1.583 175.307 176.870 0.033 0.000 1.013 45 L CA -0.471 54.127 54.840 -0.402 0.000 0.816 45 L CB 1.350 43.040 42.059 -0.615 0.000 1.236 45 L HN 0.665 nan 8.230 nan 0.000 0.419 46 L N 6.438 127.656 121.223 -0.008 0.000 2.325 46 L HA 0.614 4.955 4.340 0.000 0.000 0.281 46 L C -1.207 175.696 176.870 0.056 0.000 1.004 46 L CA -0.448 54.441 54.840 0.081 0.000 0.823 46 L CB 1.241 43.290 42.059 -0.016 0.000 1.236 46 L HN 0.650 nan 8.230 nan 0.000 0.415 47 I N 5.639 126.340 120.570 0.218 0.000 2.362 47 I HA 0.299 4.470 4.170 0.000 0.000 0.289 47 I C -0.346 175.924 176.117 0.255 0.000 0.994 47 I CA -0.879 60.562 61.300 0.236 0.000 1.158 47 I CB 1.886 40.118 38.000 0.388 0.000 1.315 47 I HN 0.248 nan 8.210 nan 0.000 0.451 48 V N 6.624 126.652 119.914 0.189 0.000 2.432 48 V HA 0.289 4.409 4.120 0.000 0.000 0.271 48 V C 0.174 176.464 176.094 0.328 0.000 1.046 48 V CA -0.274 62.191 62.300 0.275 0.000 0.945 48 V CB 0.785 32.686 31.823 0.130 0.000 0.992 48 V HN 0.743 nan 8.190 nan 0.000 0.471 49 E N 2.341 122.792 120.200 0.419 0.000 2.392 49 E HA 0.737 5.088 4.350 0.000 0.000 0.269 49 E C -0.467 176.363 176.600 0.382 0.000 0.924 49 E CA -1.055 55.578 56.400 0.387 0.000 0.784 49 E CB 2.230 32.177 29.700 0.411 0.000 1.292 49 E HN 0.741 nan 8.360 nan 0.000 0.447 50 A N 1.981 124.921 122.820 0.199 0.000 2.483 50 A HA 0.176 4.497 4.320 0.000 0.000 0.238 50 A C -1.631 175.912 177.584 -0.069 0.000 1.070 50 A CA -0.778 51.227 52.037 -0.052 0.000 0.770 50 A CB -0.178 18.573 19.000 -0.415 0.000 1.008 50 A HN 0.423 nan 8.150 nan 0.000 0.497 51 P HA -0.040 nan 4.420 nan 0.000 0.227 51 P C -0.348 176.985 177.300 0.054 0.000 1.161 51 P CA 0.492 63.617 63.100 0.042 0.000 0.788 51 P CB -0.185 31.518 31.700 0.005 0.000 0.822 52 Y N -0.045 120.267 120.300 0.019 0.000 3.108 52 Y HA -0.194 4.357 4.550 0.000 0.000 0.208 52 Y C -0.026 175.871 175.900 -0.005 0.000 1.245 52 Y CA 1.004 59.104 58.100 -0.001 0.000 1.171 52 Y CB -2.628 35.821 38.460 -0.018 0.000 1.331 52 Y HN 0.141 nan 8.280 nan 0.000 0.534 53 D N -0.795 119.634 120.400 0.048 0.000 2.400 53 D HA 0.162 4.803 4.640 0.000 0.000 0.197 53 D C -2.143 174.156 176.300 -0.001 0.000 1.295 53 D CA -1.134 52.888 54.000 0.037 0.000 0.878 53 D CB 1.468 42.297 40.800 0.049 0.000 1.659 53 D HN -0.083 nan 8.370 nan 0.000 0.546 54 P HA -0.004 nan 4.420 nan 0.000 0.230 54 P C 0.797 178.086 177.300 -0.018 0.000 1.158 54 P CA 0.838 63.927 63.100 -0.018 0.000 0.769 54 P CB 0.254 31.949 31.700 -0.009 0.000 0.807 55 E N -0.060 120.136 120.200 -0.005 0.000 2.479 55 E HA 0.248 4.598 4.350 0.000 0.000 0.193 55 E C 0.887 177.487 176.600 0.000 0.000 1.049 55 E CA 0.229 56.629 56.400 -0.000 0.000 0.870 55 E CB -0.261 29.444 29.700 0.009 0.000 0.944 55 E HN 0.266 nan 8.360 nan 0.000 0.492 56 L N -0.437 120.781 121.223 -0.009 0.000 2.333 56 L HA 0.414 4.754 4.340 0.000 0.000 0.263 56 L C 0.201 177.029 176.870 -0.070 0.000 1.014 56 L CA -0.974 53.863 54.840 -0.005 0.000 0.820 56 L CB 2.381 44.460 42.059 0.034 0.000 1.352 56 L HN 0.018 nan 8.230 nan 0.000 0.421 57 D N 0.482 120.829 120.400 -0.089 0.000 2.259 57 D HA 0.164 4.805 4.640 0.000 0.000 0.216 57 D C -0.310 175.619 176.300 -0.618 0.000 0.961 57 D CA 1.484 55.274 54.000 -0.349 0.000 0.878 57 D CB 0.639 41.289 40.800 -0.250 0.000 1.009 57 D HN 0.110 nan 8.370 nan 0.000 0.490 58 F N -1.346 118.702 119.950 0.164 0.000 2.685 58 F HA 0.339 4.866 4.527 0.000 0.000 0.315 58 F C -0.315 175.597 175.800 0.187 0.000 1.126 58 F CA -1.104 57.028 58.000 0.221 0.000 0.950 58 F CB 1.644 40.911 39.000 0.445 0.000 1.360 58 F HN -0.278 nan 8.300 nan 0.000 0.469 59 H N 0.060 119.334 119.070 0.340 0.000 2.622 59 H HA 0.619 5.175 4.556 0.000 0.000 0.363 59 H C -1.686 173.785 175.328 0.238 0.000 1.151 59 H CA -0.873 55.288 56.048 0.188 0.000 1.184 59 H CB 1.709 31.568 29.762 0.162 0.000 1.643 59 H HN 0.524 nan 8.280 nan 0.000 0.531 60 Y N 1.738 121.725 120.300 -0.523 0.000 2.524 60 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 60 Y C -1.406 174.278 175.900 -0.361 0.000 1.005 60 Y CA -1.143 56.798 58.100 -0.266 0.000 1.025 60 Y CB 1.415 39.728 38.460 -0.244 0.000 1.275 60 Y HN 0.578 nan 8.280 nan 0.000 0.460 61 R N 3.846 124.321 120.500 -0.043 0.000 2.778 61 R HA 0.700 5.040 4.340 0.000 0.000 0.277 61 R C -1.412 174.792 176.300 -0.160 0.000 0.977 61 R CA -1.101 54.870 56.100 -0.215 0.000 0.950 61 R CB 2.357 32.601 30.300 -0.094 0.000 1.165 61 R HN 0.670 nan 8.270 nan 0.000 0.474 62 I N 2.623 122.954 120.570 -0.398 0.000 2.545 62 I HA 0.423 4.594 4.170 0.000 0.000 0.292 62 I C -1.028 174.763 176.117 -0.543 0.000 1.040 62 I CA -0.647 60.517 61.300 -0.226 0.000 1.068 62 I CB 1.840 39.837 38.000 -0.005 0.000 1.251 62 I HN 0.485 nan 8.210 nan 0.000 0.424 63 F N 3.840 123.796 119.950 0.011 0.000 2.532 63 F HA 0.372 4.900 4.527 0.001 0.000 0.321 63 F C 0.480 176.292 175.800 0.020 0.000 1.089 63 F CA -0.994 57.006 58.000 0.001 0.000 0.926 63 F CB 1.121 40.106 39.000 -0.025 0.000 1.168 63 F HN 0.470 nan 8.300 nan 0.000 0.459 64 N N 0.943 119.752 118.700 0.181 0.000 2.379 64 N HA 0.403 5.143 4.740 0.000 0.000 0.260 64 N C 0.548 176.143 175.510 0.142 0.000 1.254 64 N CA -0.243 52.876 53.050 0.114 0.000 0.958 64 N CB 0.456 38.967 38.487 0.040 0.000 1.208 64 N HN 0.664 nan 8.380 nan 0.000 0.532 65 A N -0.856 122.001 122.820 0.061 0.000 2.168 65 A HA -0.072 4.248 4.320 0.000 0.000 0.215 65 A C 0.924 178.480 177.584 -0.048 0.000 1.152 65 A CA 0.852 52.868 52.037 -0.035 0.000 0.716 65 A CB -0.502 18.409 19.000 -0.148 0.000 0.794 65 A HN 0.694 nan 8.150 nan 0.000 0.465 66 D N -0.898 119.497 120.400 -0.009 0.000 2.349 66 D HA 0.198 4.838 4.640 0.000 0.000 0.224 66 D C 1.367 177.674 176.300 0.011 0.000 1.029 66 D CA 1.121 55.115 54.000 -0.011 0.000 0.879 66 D CB 0.146 40.942 40.800 -0.007 0.000 0.906 66 D HN 0.571 nan 8.370 nan 0.000 0.528 67 G N 0.436 109.263 108.800 0.045 0.000 2.141 67 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 67 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 67 G C 0.288 175.261 174.900 0.122 0.000 0.982 67 G CA 0.116 45.249 45.100 0.054 0.000 0.662 67 G HN 0.275 nan 8.290 nan 0.000 0.527 68 S N -0.151 115.636 115.700 0.145 0.000 2.525 68 S HA 0.523 4.993 4.470 0.000 0.000 0.290 68 S C 0.133 174.854 174.600 0.201 0.000 1.152 68 S CA -0.532 57.761 58.200 0.155 0.000 1.072 68 S CB 2.052 65.294 63.200 0.071 0.000 1.027 68 S HN 0.489 nan 8.310 nan 0.000 0.500 69 E N 1.926 122.225 120.200 0.166 0.000 2.344 69 E HA 0.346 4.696 4.350 0.000 0.000 0.270 69 E C -0.573 175.948 176.600 -0.131 0.000 1.021 69 E CA -0.479 55.836 56.400 -0.142 0.000 0.887 69 E CB 0.457 30.046 29.700 -0.185 0.000 0.997 69 E HN 0.448 nan 8.360 nan 0.000 0.429 70 V N 0.982 120.779 119.914 -0.196 0.000 3.040 70 V HA 0.708 4.829 4.120 0.000 0.000 0.312 70 V C -0.233 175.772 176.094 -0.147 0.000 1.115 70 V CA -0.225 62.003 62.300 -0.120 0.000 0.998 70 V CB 1.950 33.730 31.823 -0.071 0.000 1.042 70 V HN 0.699 nan 8.190 nan 0.000 0.433 71 S N -0.263 115.369 115.700 -0.113 0.000 2.779 71 S HA 0.196 4.666 4.470 0.000 0.000 0.235 71 S C 0.362 174.908 174.600 -0.091 0.000 0.764 71 S CA -0.494 57.630 58.200 -0.126 0.000 1.050 71 S CB 0.319 63.428 63.200 -0.151 0.000 1.485 71 S HN 0.709 nan 8.310 nan 0.000 0.485 72 Q N 0.462 120.221 119.800 -0.068 0.000 2.250 72 Q HA 0.272 4.612 4.340 0.000 0.000 0.200 72 Q C 1.476 177.471 176.000 -0.008 0.000 0.941 72 Q CA 1.110 56.878 55.803 -0.059 0.000 0.872 72 Q CB -0.329 28.369 28.738 -0.067 0.000 0.965 72 Q HN 0.731 nan 8.270 nan 0.000 0.480 73 c N -0.895 117.707 118.600 0.004 0.000 3.019 73 c HA 0.371 4.941 4.570 0.000 0.000 0.295 73 c C 1.517 175.633 174.090 0.043 0.000 1.256 73 c CA 0.210 56.563 56.329 0.041 0.000 1.706 73 c CB -0.146 42.391 42.510 0.045 0.000 2.153 73 c HN 0.690 nan 8.230 nan 0.000 0.618 74 G N 2.409 111.227 108.800 0.030 0.000 2.168 74 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 74 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 74 G C -0.213 174.759 174.900 0.120 0.000 0.997 74 G CA 0.287 45.422 45.100 0.059 0.000 0.708 74 G HN 0.527 nan 8.290 nan 0.000 0.520 75 N N 0.226 119.008 118.700 0.137 0.000 2.453 75 N HA 0.437 5.177 4.740 0.000 0.000 0.253 75 N C 1.488 177.117 175.510 0.198 0.000 1.252 75 N CA 1.429 54.595 53.050 0.194 0.000 0.917 75 N CB 0.645 39.282 38.487 0.251 0.000 1.117 75 N HN 1.288 nan 8.380 nan 0.000 0.442 76 G N -0.574 108.232 108.800 0.010 0.000 2.179 76 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 76 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 76 G C 1.025 175.660 174.900 -0.441 0.000 0.977 76 G CA 0.902 45.730 45.100 -0.452 0.000 0.641 76 G HN 0.785 nan 8.290 nan 0.000 0.533 77 A N 0.177 122.865 122.820 -0.219 0.000 1.930 77 A HA 0.142 4.462 4.320 0.000 0.000 0.217 77 A C 2.311 179.811 177.584 -0.140 0.000 1.175 77 A CA 2.094 54.000 52.037 -0.218 0.000 0.627 77 A CB -0.370 18.619 19.000 -0.019 0.000 0.815 77 A HN 0.556 nan 8.150 nan 0.000 0.443 78 R N -1.074 119.344 120.500 -0.135 0.000 2.075 78 R HA -0.081 4.259 4.340 0.000 0.000 0.232 78 R C 2.191 178.393 176.300 -0.163 0.000 1.126 78 R CA 1.506 57.544 56.100 -0.104 0.000 0.963 78 R CB -0.843 29.409 30.300 -0.080 0.000 0.858 78 R HN 0.569 nan 8.270 nan 0.000 0.435 79 C N 0.255 119.374 119.300 -0.302 0.000 2.429 79 C HA -0.095 4.366 4.460 0.000 0.000 0.277 79 C C 2.373 177.210 174.990 -0.256 0.000 1.262 79 C CA 0.274 59.093 59.018 -0.331 0.000 1.733 79 C CB -0.943 26.438 27.740 -0.598 0.000 2.010 79 C HN 0.479 nan 8.230 nan 0.000 0.483 80 F N 2.674 122.353 119.950 -0.451 0.000 2.065 80 F HA -0.190 4.338 4.527 0.001 0.000 0.298 80 F C 2.321 177.983 175.800 -0.230 0.000 1.112 80 F CA 1.938 59.681 58.000 -0.428 0.000 1.212 80 F CB -0.622 37.953 39.000 -0.708 0.000 0.975 80 F HN 0.157 nan 8.300 nan 0.000 0.476 81 A N 0.322 123.079 122.820 -0.105 0.000 1.877 81 A HA -0.195 4.125 4.320 0.000 0.000 0.216 81 A C 2.269 179.737 177.584 -0.194 0.000 1.186 81 A CA 1.801 53.761 52.037 -0.128 0.000 0.620 81 A CB -0.890 18.139 19.000 0.049 0.000 0.822 81 A HN 0.474 nan 8.150 nan 0.000 0.443 82 R N -1.407 119.009 120.500 -0.140 0.000 2.081 82 R HA -0.132 4.208 4.340 0.000 0.000 0.235 82 R C 1.873 178.089 176.300 -0.139 0.000 1.131 82 R CA 1.899 57.927 56.100 -0.120 0.000 0.960 82 R CB -0.611 29.637 30.300 -0.087 0.000 0.856 82 R HN 0.544 nan 8.270 nan 0.000 0.436 83 F N 0.451 120.213 119.950 -0.315 0.000 2.075 83 F HA -0.201 4.326 4.527 0.000 0.000 0.297 83 F C 1.974 177.550 175.800 -0.374 0.000 1.113 83 F CA 1.815 59.627 58.000 -0.314 0.000 1.218 83 F CB -0.372 38.431 39.000 -0.328 0.000 0.984 83 F HN -0.041 nan 8.300 nan 0.000 0.472 84 V N -2.470 117.184 119.914 -0.434 0.000 2.594 84 V HA -0.201 3.919 4.120 0.000 0.000 0.253 84 V C 1.950 177.833 176.094 -0.352 0.000 1.069 84 V CA 2.247 64.224 62.300 -0.539 0.000 1.082 84 V CB -1.612 29.695 31.823 -0.859 0.000 0.680 84 V HN 0.445 nan 8.190 nan 0.000 0.469 85 T N 1.166 115.550 114.554 -0.283 0.000 2.732 85 T HA 0.040 4.391 4.350 0.000 0.000 0.261 85 T C 1.915 176.485 174.700 -0.217 0.000 1.040 85 T CA 2.008 63.995 62.100 -0.189 0.000 1.145 85 T CB -0.380 68.406 68.868 -0.137 0.000 0.866 85 T HN 0.412 nan 8.240 nan 0.000 0.427 86 L N 0.454 121.516 121.223 -0.268 0.000 2.083 86 L HA -0.067 4.273 4.340 0.000 0.000 0.209 86 L C 2.350 179.019 176.870 -0.334 0.000 1.083 86 L CA 0.984 55.651 54.840 -0.288 0.000 0.752 86 L CB -0.310 41.551 42.059 -0.331 0.000 0.899 86 L HN 0.056 nan 8.230 nan 0.000 0.433 87 K N 0.034 120.158 120.400 -0.459 0.000 2.444 87 K HA 0.153 4.473 4.320 0.000 0.000 0.193 87 K C 1.241 177.678 176.600 -0.272 0.000 1.024 87 K CA 0.723 56.745 56.287 -0.442 0.000 1.077 87 K CB -0.093 31.972 32.500 -0.725 0.000 0.833 87 K HN 0.329 nan 8.250 nan 0.000 0.517 88 G N 1.608 110.280 108.800 -0.213 0.000 2.160 88 G HA2 -0.271 3.690 3.960 0.000 0.000 0.251 88 G HA3 -0.271 3.690 3.960 0.000 0.000 0.251 88 G C 0.722 175.583 174.900 -0.065 0.000 1.008 88 G CA 0.444 45.472 45.100 -0.120 0.000 0.724 88 G HN 0.346 nan 8.290 nan 0.000 0.514 89 L N -0.724 120.458 121.223 -0.069 0.000 2.376 89 L HA 0.246 4.586 4.340 0.000 0.000 0.219 89 L C 1.491 178.501 176.870 0.232 0.000 1.133 89 L CA 1.538 56.431 54.840 0.087 0.000 0.816 89 L CB 0.177 42.279 42.059 0.072 0.000 0.933 89 L HN 0.431 nan 8.230 nan 0.000 0.449 90 T N -1.052 113.583 114.554 0.136 0.000 2.840 90 T HA 0.278 4.628 4.350 0.000 0.000 0.317 90 T C -0.700 174.028 174.700 0.046 0.000 1.401 90 T CA -0.678 61.507 62.100 0.141 0.000 1.028 90 T CB 1.285 70.325 68.868 0.287 0.000 1.317 90 T HN 0.196 nan 8.240 nan 0.000 0.495 91 N N 1.076 119.796 118.700 0.033 0.000 2.238 91 N HA 0.223 4.963 4.740 0.000 0.000 0.235 91 N C -0.335 175.187 175.510 0.019 0.000 1.209 91 N CA -0.520 52.535 53.050 0.009 0.000 0.879 91 N CB 0.107 38.591 38.487 -0.006 0.000 1.136 91 N HN 0.433 nan 8.380 nan 0.000 0.517 92 K N 0.541 120.967 120.400 0.043 0.000 2.326 92 K HA 0.295 4.616 4.320 0.000 0.000 0.275 92 K C 1.357 177.986 176.600 0.047 0.000 1.018 92 K CA 0.321 56.636 56.287 0.046 0.000 0.962 92 K CB 0.877 33.416 32.500 0.065 0.000 0.953 92 K HN 0.281 nan 8.250 nan 0.000 0.475 93 K N 2.607 123.029 120.400 0.037 0.000 2.167 93 K HA -0.051 4.269 4.320 0.000 0.000 0.203 93 K C 0.297 176.929 176.600 0.054 0.000 1.052 93 K CA 1.407 57.715 56.287 0.034 0.000 0.956 93 K CB -0.185 32.328 32.500 0.022 0.000 0.735 93 K HN 0.670 nan 8.250 nan 0.000 0.451 94 D N 0.048 120.486 120.400 0.064 0.000 2.414 94 D HA 0.394 5.034 4.640 0.000 0.000 0.232 94 D C -0.982 175.381 176.300 0.106 0.000 1.070 94 D CA -0.298 53.752 54.000 0.083 0.000 0.839 94 D CB 1.327 42.170 40.800 0.073 0.000 1.079 94 D HN 0.297 nan 8.370 nan 0.000 0.521 95 I N 1.220 121.878 120.570 0.147 0.000 2.378 95 I HA 0.154 4.324 4.170 0.000 0.000 0.291 95 I C 0.297 176.532 176.117 0.197 0.000 0.992 95 I CA -0.526 60.900 61.300 0.211 0.000 1.154 95 I CB 1.704 39.902 38.000 0.329 0.000 1.315 95 I HN 0.014 nan 8.210 nan 0.000 0.448 96 S N 5.150 120.946 115.700 0.161 0.000 2.457 96 S HA 0.549 5.019 4.470 0.000 0.000 0.289 96 S C -0.505 174.177 174.600 0.137 0.000 1.163 96 S CA -0.539 57.730 58.200 0.116 0.000 1.078 96 S CB 1.681 64.922 63.200 0.069 0.000 0.987 96 S HN 0.423 nan 8.310 nan 0.000 0.482 97 V N 3.821 123.787 119.914 0.087 0.000 2.789 97 V HA 0.727 4.847 4.120 0.000 0.000 0.311 97 V C -0.305 175.789 176.094 -0.001 0.000 1.073 97 V CA -0.637 61.695 62.300 0.053 0.000 0.921 97 V CB 2.335 34.086 31.823 -0.121 0.000 1.009 97 V HN 0.956 nan 8.190 nan 0.000 0.426 98 S N 3.950 119.666 115.700 0.026 0.000 2.617 98 S HA 0.865 5.335 4.470 0.000 0.000 0.283 98 S C -0.075 174.360 174.600 -0.275 0.000 1.189 98 S CA 0.087 58.294 58.200 0.012 0.000 1.036 98 S CB 1.689 65.017 63.200 0.213 0.000 1.014 98 S HN 1.349 nan 8.310 nan 0.000 0.522 99 T N -1.667 112.712 114.554 -0.291 0.000 2.831 99 T HA 0.402 4.752 4.350 0.000 0.000 0.287 99 T C 0.765 175.361 174.700 -0.173 0.000 1.070 99 T CA -0.781 60.994 62.100 -0.541 0.000 1.010 99 T CB 1.162 69.706 68.868 -0.540 0.000 1.264 99 T HN 0.610 nan 8.240 nan 0.000 0.532 100 Q N -0.372 119.316 119.800 -0.185 0.000 2.297 100 Q HA -0.084 4.256 4.340 0.000 0.000 0.208 100 Q C 1.019 176.988 176.000 -0.051 0.000 0.981 100 Q CA 1.378 57.157 55.803 -0.040 0.000 0.876 100 Q CB -0.003 28.680 28.738 -0.092 0.000 0.921 100 Q HN 0.456 nan 8.270 nan 0.000 0.446 101 K N -1.522 118.822 120.400 -0.094 0.000 2.440 101 K HA 0.305 4.625 4.320 0.000 0.000 0.207 101 K C -0.682 175.881 176.600 -0.062 0.000 1.112 101 K CA 0.591 56.835 56.287 -0.072 0.000 1.036 101 K CB 2.045 34.493 32.500 -0.086 0.000 0.935 101 K HN 0.209 nan 8.250 nan 0.000 0.564 102 G N 0.122 108.882 108.800 -0.067 0.000 2.358 102 G HA2 0.101 4.061 3.960 0.000 0.000 0.301 102 G HA3 0.101 4.061 3.960 0.000 0.000 0.301 102 G C -1.652 173.211 174.900 -0.063 0.000 1.539 102 G CA -1.026 44.041 45.100 -0.055 0.000 0.893 102 G HN -0.064 nan 8.290 nan 0.000 0.636 103 N N -0.262 118.414 118.700 -0.040 0.000 2.493 103 N HA 0.766 5.506 4.740 0.000 0.000 0.275 103 N C 0.127 175.617 175.510 -0.034 0.000 1.186 103 N CA 0.021 53.053 53.050 -0.030 0.000 0.978 103 N CB 1.152 39.637 38.487 -0.003 0.000 1.184 103 N HN 0.540 nan 8.380 nan 0.000 0.487 104 M N 0.271 119.859 119.600 -0.021 0.000 2.619 104 M HA 0.461 4.941 4.480 0.000 0.000 0.297 104 M C -1.069 175.250 176.300 0.032 0.000 1.229 104 M CA -1.006 54.293 55.300 -0.003 0.000 0.860 104 M CB 2.565 35.167 32.600 0.003 0.000 1.741 104 M HN -0.026 nan 8.290 nan 0.000 0.462 105 V N 3.307 123.253 119.914 0.053 0.000 2.448 105 V HA 0.526 4.646 4.120 0.000 0.000 0.295 105 V C -0.753 175.408 176.094 0.113 0.000 1.025 105 V CA -0.686 61.668 62.300 0.090 0.000 0.859 105 V CB 1.706 33.588 31.823 0.097 0.000 0.988 105 V HN 0.646 nan 8.190 nan 0.000 0.431 106 L N 4.097 125.398 121.223 0.129 0.000 2.287 106 L HA 0.626 4.966 4.340 0.000 0.000 0.287 106 L C 0.044 176.986 176.870 0.119 0.000 1.022 106 L CA -0.237 54.682 54.840 0.132 0.000 0.814 106 L CB 1.699 43.860 42.059 0.169 0.000 1.217 106 L HN 0.524 nan 8.230 nan 0.000 0.420 107 T N 2.371 116.984 114.554 0.098 0.000 2.770 107 T HA 0.350 4.701 4.350 0.000 0.000 0.283 107 T C 0.019 174.745 174.700 0.043 0.000 0.988 107 T CA -0.417 61.725 62.100 0.069 0.000 0.957 107 T CB 1.859 70.762 68.868 0.059 0.000 0.930 107 T HN 0.198 nan 8.240 nan 0.000 0.443 108 V N 3.863 123.795 119.914 0.031 0.000 2.372 108 V HA 0.475 4.596 4.120 0.000 0.000 0.261 108 V C 0.922 177.017 176.094 0.001 0.000 1.055 108 V CA -0.665 61.641 62.300 0.010 0.000 0.930 108 V CB -0.266 31.558 31.823 0.001 0.000 1.031 108 V HN 1.019 nan 8.190 nan 0.000 0.479 109 K N 2.533 122.930 120.400 -0.004 0.000 2.138 109 K HA 0.189 4.509 4.320 0.000 0.000 0.251 109 K C 0.887 177.478 176.600 -0.013 0.000 1.015 109 K CA -0.235 56.046 56.287 -0.011 0.000 0.917 109 K CB 0.133 32.625 32.500 -0.014 0.000 1.021 109 K HN 0.655 nan 8.250 nan 0.000 0.485 110 D N 0.857 121.249 120.400 -0.015 0.000 2.182 110 D HA -0.145 4.495 4.640 0.000 0.000 0.201 110 D C 1.047 177.338 176.300 -0.015 0.000 0.986 110 D CA 1.952 55.943 54.000 -0.015 0.000 0.847 110 D CB 0.078 40.870 40.800 -0.014 0.000 0.942 110 D HN 0.830 nan 8.370 nan 0.000 0.467 111 D N -1.123 119.268 120.400 -0.015 0.000 2.324 111 D HA -0.032 4.608 4.640 0.000 0.000 0.235 111 D C 0.424 176.715 176.300 -0.015 0.000 1.095 111 D CA -0.039 53.953 54.000 -0.013 0.000 0.871 111 D CB -0.123 40.670 40.800 -0.011 0.000 0.906 111 D HN -0.101 nan 8.370 nan 0.000 0.522 112 N N -0.967 117.722 118.700 -0.017 0.000 2.980 112 N HA -0.194 4.546 4.740 0.000 0.000 0.219 112 N C -0.491 175.006 175.510 -0.021 0.000 0.883 112 N CA 0.857 53.894 53.050 -0.022 0.000 1.018 112 N CB -0.946 37.527 38.487 -0.024 0.000 1.041 112 N HN 0.443 nan 8.380 nan 0.000 0.592 113 Q N -0.052 119.739 119.800 -0.015 0.000 2.443 113 Q HA 0.288 4.628 4.340 0.000 0.000 0.232 113 Q C 0.097 176.093 176.000 -0.007 0.000 1.026 113 Q CA 0.075 55.872 55.803 -0.011 0.000 0.924 113 Q CB 0.842 29.577 28.738 -0.005 0.000 1.256 113 Q HN 0.209 nan 8.270 nan 0.000 0.519 114 I N 1.828 122.398 120.570 -0.001 0.000 2.389 114 I HA 0.325 4.495 4.170 0.000 0.000 0.288 114 I C -0.085 176.051 176.117 0.030 0.000 0.999 114 I CA -0.329 60.978 61.300 0.011 0.000 1.129 114 I CB 1.384 39.386 38.000 0.004 0.000 1.288 114 I HN 0.530 nan 8.210 nan 0.000 0.444 115 R N 5.519 126.046 120.500 0.045 0.000 2.265 115 R HA 0.653 4.993 4.340 0.000 0.000 0.319 115 R C -1.480 174.896 176.300 0.126 0.000 1.006 115 R CA -0.396 55.751 56.100 0.078 0.000 0.880 115 R CB 1.330 31.657 30.300 0.045 0.000 1.077 115 R HN 0.433 nan 8.270 nan 0.000 0.454 116 V N 4.948 124.950 119.914 0.147 0.000 2.384 116 V HA 0.173 4.293 4.120 0.000 0.000 0.287 116 V C -0.154 176.034 176.094 0.157 0.000 1.020 116 V CA -1.025 61.353 62.300 0.130 0.000 0.850 116 V CB 1.417 33.284 31.823 0.072 0.000 0.987 116 V HN 0.709 nan 8.190 nan 0.000 0.436 117 N N 5.726 124.503 118.700 0.128 0.000 2.415 117 N HA 0.205 4.946 4.740 0.000 0.000 0.246 117 N C 0.499 175.952 175.510 -0.096 0.000 1.078 117 N CA -0.308 52.713 53.050 -0.048 0.000 0.942 117 N CB 1.171 39.665 38.487 0.011 0.000 1.140 117 N HN 0.544 nan 8.380 nan 0.000 0.501 118 M N 2.062 121.567 119.600 -0.157 0.000 2.495 118 M HA 0.218 4.698 4.480 0.000 0.000 0.237 118 M C 0.998 177.206 176.300 -0.154 0.000 1.131 118 M CA 0.025 55.245 55.300 -0.132 0.000 1.032 118 M CB -1.233 31.286 32.600 -0.136 0.000 1.513 118 M HN 0.671 nan 8.290 nan 0.000 0.488 119 G N 1.571 110.268 108.800 -0.172 0.000 2.796 119 G HA2 -0.203 3.757 3.960 0.000 0.000 0.571 119 G HA3 -0.203 3.757 3.960 0.000 0.000 0.571 119 G C -0.671 174.143 174.900 -0.143 0.000 1.370 119 G CA -0.725 44.297 45.100 -0.131 0.000 0.856 119 G HN 0.457 nan 8.290 nan 0.000 0.538 120 E N 0.772 120.923 120.200 -0.082 0.000 2.289 120 E HA 0.472 4.822 4.350 0.000 0.000 0.278 120 E C -1.863 174.625 176.600 -0.187 0.000 1.032 120 E CA -1.558 54.816 56.400 -0.043 0.000 0.854 120 E CB 0.571 30.311 29.700 0.068 0.000 1.046 120 E HN 0.288 nan 8.360 nan 0.000 0.409 121 P HA -0.005 nan 4.420 nan 0.000 0.267 121 P C -0.840 176.122 177.300 -0.564 0.000 1.200 121 P CA 0.508 63.233 63.100 -0.625 0.000 0.772 121 P CB 0.416 31.501 31.700 -1.025 0.000 0.855 122 I N 2.251 122.458 120.570 -0.605 0.000 2.362 122 I HA 0.238 4.408 4.170 0.000 0.000 0.289 122 I C 0.250 176.107 176.117 -0.434 0.000 0.994 122 I CA -0.117 60.969 61.300 -0.357 0.000 1.158 122 I CB 1.230 39.129 38.000 -0.167 0.000 1.315 122 I HN 0.523 nan 8.210 nan 0.000 0.451 123 W N 2.579 123.945 121.300 0.109 0.000 2.842 123 W HA 0.161 4.823 4.660 0.003 0.000 0.267 123 W C 1.443 178.144 176.519 0.302 0.000 1.219 123 W CA 0.001 57.476 57.345 0.216 0.000 1.458 123 W CB 0.177 29.710 29.460 0.121 0.000 1.006 123 W HN 0.507 nan 8.180 nan 0.000 0.603 124 E N 2.427 122.861 120.200 0.391 0.000 2.498 124 E HA 0.001 4.351 4.350 0.000 0.000 0.252 124 E C -1.952 174.821 176.600 0.288 0.000 1.025 124 E CA -0.877 55.716 56.400 0.321 0.000 0.938 124 E CB -0.534 29.281 29.700 0.192 0.000 0.947 124 E HN -0.003 nan 8.360 nan 0.000 0.478 125 P HA -0.259 nan 4.420 nan 0.000 0.216 125 P C 1.632 179.012 177.300 0.134 0.000 1.157 125 P CA 2.394 65.638 63.100 0.239 0.000 0.880 125 P CB 0.167 31.945 31.700 0.129 0.000 0.791 126 A N -0.446 122.426 122.820 0.086 0.000 2.024 126 A HA -0.208 4.112 4.320 0.000 0.000 0.220 126 A C 1.955 179.576 177.584 0.062 0.000 1.164 126 A CA 1.617 53.682 52.037 0.048 0.000 0.643 126 A CB -0.967 18.053 19.000 0.032 0.000 0.806 126 A HN 0.226 nan 8.150 nan 0.000 0.451 127 K N -0.726 119.724 120.400 0.082 0.000 2.426 127 K HA 0.249 4.569 4.320 0.000 0.000 0.193 127 K C 1.350 177.988 176.600 0.065 0.000 1.028 127 K CA 0.223 56.548 56.287 0.064 0.000 1.047 127 K CB -0.037 32.498 32.500 0.059 0.000 0.821 127 K HN 0.518 nan 8.250 nan 0.000 0.513 128 I N 2.010 122.642 120.570 0.103 0.000 2.163 128 I HA -0.103 4.067 4.170 0.000 0.000 0.240 128 I C -1.470 174.708 176.117 0.100 0.000 1.081 128 I CA 0.482 61.847 61.300 0.108 0.000 1.353 128 I CB -0.815 37.295 38.000 0.183 0.000 1.054 128 I HN 0.050 nan 8.210 nan 0.000 0.407 129 P HA 0.271 nan 4.420 nan 0.000 0.287 129 P C -1.127 176.313 177.300 0.234 0.000 1.270 129 P CA -0.060 63.123 63.100 0.139 0.000 0.844 129 P CB 1.561 33.312 31.700 0.085 0.000 1.068 130 F N 0.030 119.920 119.950 -0.101 0.000 2.604 130 F HA 0.329 4.856 4.527 -0.000 0.000 0.316 130 F C -1.103 174.508 175.800 -0.314 0.000 1.136 130 F CA -0.365 57.419 58.000 -0.362 0.000 0.989 130 F CB 1.414 40.135 39.000 -0.464 0.000 1.258 130 F HN 0.071 nan 8.300 nan 0.000 0.451 131 T N 5.455 119.478 114.554 -0.887 0.000 2.727 131 T HA 0.749 5.100 4.350 0.000 0.000 0.295 131 T C -0.307 173.798 174.700 -0.991 0.000 0.915 131 T CA 0.215 61.899 62.100 -0.693 0.000 1.066 131 T CB 0.143 68.753 68.868 -0.429 0.000 0.891 131 T HN 0.859 nan 8.240 nan 0.000 0.516 132 A N 3.514 125.949 122.820 -0.643 0.000 2.604 132 A HA 0.576 4.896 4.320 0.000 0.000 0.295 132 A C 0.766 178.240 177.584 -0.183 0.000 1.067 132 A CA -0.882 50.870 52.037 -0.475 0.000 0.683 132 A CB 1.056 19.743 19.000 -0.521 0.000 1.281 132 A HN 0.532 nan 8.150 nan 0.000 0.407 133 N N 0.662 119.308 118.700 -0.089 0.000 2.166 133 N HA -0.059 4.681 4.740 0.000 0.000 0.186 133 N C 0.359 175.884 175.510 0.025 0.000 1.019 133 N CA 1.999 55.034 53.050 -0.026 0.000 0.856 133 N CB -0.331 38.151 38.487 -0.007 0.000 0.993 133 N HN 0.805 nan 8.380 nan 0.000 0.426 134 K N -2.049 118.398 120.400 0.078 0.000 2.658 134 K HA 0.171 4.491 4.320 0.000 0.000 0.293 134 K C -1.165 175.593 176.600 0.262 0.000 1.026 134 K CA -0.861 55.518 56.287 0.152 0.000 0.871 134 K CB 0.556 33.134 32.500 0.129 0.000 1.524 134 K HN -0.174 nan 8.250 nan 0.000 0.400 135 F N 2.071 122.140 119.950 0.200 0.000 2.607 135 F HA 0.148 4.674 4.527 -0.002 0.000 0.374 135 F C -0.435 175.432 175.800 0.111 0.000 1.104 135 F CA 0.991 59.145 58.000 0.257 0.000 1.296 135 F CB 0.558 39.660 39.000 0.171 0.000 1.085 135 F HN 0.423 nan 8.300 nan 0.000 0.584 136 E N 4.938 124.377 120.200 -1.268 0.000 2.383 136 E HA 0.171 4.521 4.350 0.000 0.000 0.275 136 E C 0.036 175.649 176.600 -1.644 0.000 0.918 136 E CA -0.744 54.933 56.400 -1.206 0.000 0.764 136 E CB 2.037 31.227 29.700 -0.851 0.000 1.252 136 E HN 0.643 nan 8.360 nan 0.000 0.449 137 K N 0.461 120.372 120.400 -0.814 0.000 2.288 137 K HA 0.012 4.333 4.320 0.000 0.000 0.201 137 K C -0.214 176.137 176.600 -0.416 0.000 1.048 137 K CA 0.836 56.850 56.287 -0.456 0.000 0.956 137 K CB 0.052 32.464 32.500 -0.148 0.000 0.746 137 K HN 0.302 nan 8.250 nan 0.000 0.461 138 N N -0.208 118.197 118.700 -0.492 0.000 2.430 138 N HA 0.226 4.966 4.740 0.000 0.000 0.290 138 N C -1.597 173.691 175.510 -0.370 0.000 1.063 138 N CA -0.570 52.294 53.050 -0.310 0.000 0.883 138 N CB 1.159 39.556 38.487 -0.150 0.000 1.465 138 N HN -0.077 nan 8.380 nan 0.000 0.493 139 Y N 0.823 121.100 120.300 -0.038 0.000 2.420 139 Y HA 0.536 5.086 4.550 0.001 0.000 0.334 139 Y C 0.274 176.183 175.900 0.015 0.000 1.094 139 Y CA -0.919 57.190 58.100 0.015 0.000 1.126 139 Y CB 1.238 39.778 38.460 0.134 0.000 1.217 139 Y HN 0.294 nan 8.280 nan 0.000 0.462 140 I N 4.427 125.109 120.570 0.187 0.000 2.304 140 I HA 0.255 4.425 4.170 0.000 0.000 0.291 140 I C -0.884 175.289 176.117 0.093 0.000 1.018 140 I CA -0.195 61.167 61.300 0.103 0.000 1.260 140 I CB 0.445 38.485 38.000 0.067 0.000 1.390 140 I HN 0.330 nan 8.210 nan 0.000 0.475 141 L N 6.734 127.989 121.223 0.054 0.000 2.319 141 L HA 0.553 4.894 4.340 0.000 0.000 0.281 141 L C 0.459 177.363 176.870 0.057 0.000 1.005 141 L CA -0.625 54.207 54.840 -0.013 0.000 0.828 141 L CB 1.384 43.341 42.059 -0.169 0.000 1.227 141 L HN 0.686 nan 8.230 nan 0.000 0.415 142 R N 1.335 121.925 120.500 0.150 0.000 2.298 142 R HA 0.627 4.967 4.340 0.000 0.000 0.310 142 R C 0.140 176.602 176.300 0.270 0.000 1.068 142 R CA -0.106 56.098 56.100 0.174 0.000 0.957 142 R CB 0.562 30.942 30.300 0.132 0.000 1.003 142 R HN 0.705 nan 8.270 nan 0.000 0.454 143 T N -2.241 112.415 114.554 0.170 0.000 2.926 143 T HA 0.335 4.685 4.350 0.000 0.000 0.289 143 T C 0.137 174.884 174.700 0.078 0.000 1.054 143 T CA -0.425 61.763 62.100 0.145 0.000 1.015 143 T CB 1.670 70.621 68.868 0.140 0.000 1.167 143 T HN 0.454 nan 8.240 nan 0.000 0.526 144 D N 0.302 120.733 120.400 0.051 0.000 2.228 144 D HA -0.085 4.556 4.640 0.000 0.000 0.203 144 D C 1.631 177.949 176.300 0.030 0.000 0.988 144 D CA 1.827 55.845 54.000 0.030 0.000 0.864 144 D CB -0.153 40.657 40.800 0.016 0.000 0.928 144 D HN 0.762 nan 8.370 nan 0.000 0.469 145 I N -3.900 116.692 120.570 0.036 0.000 4.227 145 I HA 0.285 4.455 4.170 0.000 0.000 0.334 145 I C 0.213 176.351 176.117 0.035 0.000 1.341 145 I CA -0.385 60.933 61.300 0.030 0.000 1.123 145 I CB 0.606 38.620 38.000 0.023 0.000 1.097 145 I HN -0.248 nan 8.210 nan 0.000 0.399 146 Q N 0.968 120.797 119.800 0.048 0.000 2.574 146 Q HA 0.313 4.653 4.340 0.000 0.000 0.265 146 Q C -1.460 174.577 176.000 0.061 0.000 0.975 146 Q CA -0.449 55.384 55.803 0.050 0.000 0.923 146 Q CB 2.249 31.019 28.738 0.052 0.000 1.518 146 Q HN 0.205 nan 8.270 nan 0.000 0.401 147 T N 2.487 117.074 114.554 0.054 0.000 2.743 147 T HA 0.490 4.841 4.350 0.000 0.000 0.293 147 T C -0.123 174.607 174.700 0.050 0.000 0.945 147 T CA -0.375 61.759 62.100 0.056 0.000 1.030 147 T CB 0.587 69.484 68.868 0.049 0.000 0.912 147 T HN 0.415 nan 8.240 nan 0.000 0.483 148 V N 2.466 122.409 119.914 0.048 0.000 2.881 148 V HA 0.725 4.845 4.120 0.000 0.000 0.316 148 V C -0.531 175.581 176.094 0.031 0.000 1.070 148 V CA -1.227 61.096 62.300 0.038 0.000 0.976 148 V CB 1.475 33.320 31.823 0.036 0.000 1.038 148 V HN 0.743 nan 8.190 nan 0.000 0.446 149 L N 3.133 124.369 121.223 0.023 0.000 2.309 149 L HA 0.777 5.118 4.340 0.000 0.000 0.282 149 L C -0.153 176.722 176.870 0.009 0.000 1.036 149 L CA -0.321 54.532 54.840 0.021 0.000 0.806 149 L CB 1.525 43.589 42.059 0.008 0.000 1.220 149 L HN 1.151 nan 8.230 nan 0.000 0.429 150 C N 0.653 119.973 119.300 0.033 0.000 3.090 150 C HA 0.890 5.350 4.460 0.000 0.000 0.305 150 C C 0.310 175.346 174.990 0.077 0.000 1.292 150 C CA -0.751 58.279 59.018 0.021 0.000 1.482 150 C CB 0.845 28.578 27.740 -0.012 0.000 1.897 150 C HN 0.866 nan 8.230 nan 0.000 0.469 151 G N 0.365 109.206 108.800 0.069 0.000 2.451 151 G HA2 0.770 4.730 3.960 0.000 0.000 0.303 151 G HA3 0.770 4.730 3.960 0.000 0.000 0.303 151 G C -0.470 174.541 174.900 0.184 0.000 1.166 151 G CA 0.007 45.196 45.100 0.150 0.000 0.884 151 G HN 1.870 nan 8.290 nan 0.000 0.514 152 A N -0.067 122.939 122.820 0.311 0.000 2.393 152 A HA 0.820 5.140 4.320 0.000 0.000 0.306 152 A C -1.053 176.667 177.584 0.227 0.000 1.050 152 A CA -0.725 51.386 52.037 0.123 0.000 0.724 152 A CB 2.196 21.015 19.000 -0.301 0.000 1.248 152 A HN 1.781 nan 8.150 nan 0.000 0.424 153 V N 1.013 120.950 119.914 0.038 0.000 3.147 153 V HA 0.777 4.897 4.120 0.000 0.000 0.299 153 V C -0.813 175.199 176.094 -0.137 0.000 1.302 153 V CA 0.050 62.233 62.300 -0.195 0.000 1.015 153 V CB 2.417 33.893 31.823 -0.578 0.000 1.086 153 V HN 1.490 nan 8.190 nan 0.000 0.437 154 S N 5.509 121.076 115.700 -0.221 0.000 2.482 154 S HA 0.665 5.135 4.470 0.000 0.000 0.303 154 S C -0.139 174.348 174.600 -0.189 0.000 1.091 154 S CA -0.688 57.445 58.200 -0.111 0.000 1.057 154 S CB 1.470 64.628 63.200 -0.070 0.000 1.031 154 S HN 0.690 nan 8.310 nan 0.000 0.485 155 M N 3.864 123.417 119.600 -0.078 0.000 2.589 155 M HA 0.310 4.791 4.480 0.000 0.000 0.344 155 M C 1.252 177.506 176.300 -0.076 0.000 1.168 155 M CA 0.527 55.746 55.300 -0.135 0.000 0.956 155 M CB -0.195 32.312 32.600 -0.155 0.000 1.370 155 M HN 1.066 nan 8.290 nan 0.000 0.518 156 G N 0.818 109.582 108.800 -0.061 0.000 2.391 156 G HA2 -0.177 3.783 3.960 0.000 0.000 0.204 156 G HA3 -0.177 3.783 3.960 0.000 0.000 0.204 156 G C 0.207 175.077 174.900 -0.051 0.000 1.012 156 G CA -0.498 44.570 45.100 -0.053 0.000 0.651 156 G HN 0.424 nan 8.290 nan 0.000 0.494 157 N N 1.020 119.692 118.700 -0.047 0.000 2.405 157 N HA 0.561 5.301 4.740 0.000 0.000 0.285 157 N C -3.335 172.066 175.510 -0.182 0.000 1.262 157 N CA -1.185 51.791 53.050 -0.123 0.000 0.773 157 N CB 3.063 41.435 38.487 -0.191 0.000 1.490 157 N HN 0.043 nan 8.380 nan 0.000 0.486 158 P HA 0.268 nan 4.420 nan 0.000 0.285 158 P C -1.063 175.929 177.300 -0.513 0.000 1.259 158 P CA 0.292 63.260 63.100 -0.220 0.000 0.794 158 P CB 0.784 32.427 31.700 -0.095 0.000 0.940 159 H N 0.537 119.486 119.070 -0.202 0.000 2.717 159 H HA 0.423 4.979 4.556 0.000 0.000 0.366 159 H C -0.333 174.824 175.328 -0.286 0.000 1.132 159 H CA -0.470 55.429 56.048 -0.247 0.000 1.180 159 H CB 2.167 31.819 29.762 -0.183 0.000 1.678 159 H HN 0.599 nan 8.280 nan 0.000 0.537 160 C N 1.258 120.411 119.300 -0.245 0.000 2.498 160 C HA 0.801 5.262 4.460 0.000 0.000 0.316 160 C C -0.605 174.274 174.990 -0.184 0.000 1.209 160 C CA -0.598 58.289 59.018 -0.218 0.000 1.518 160 C CB 0.430 27.967 27.740 -0.339 0.000 2.147 160 C HN 0.500 nan 8.230 nan 0.000 0.483 161 V N 4.345 124.184 119.914 -0.124 0.000 2.443 161 V HA 0.555 4.675 4.120 0.000 0.000 0.293 161 V C -0.258 175.752 176.094 -0.140 0.000 1.021 161 V CA -0.280 61.939 62.300 -0.134 0.000 0.848 161 V CB 1.493 33.290 31.823 -0.043 0.000 0.998 161 V HN 0.885 nan 8.190 nan 0.000 0.424 162 V N 4.703 124.470 119.914 -0.244 0.000 2.435 162 V HA 0.425 4.546 4.120 0.000 0.000 0.290 162 V C 0.030 176.081 176.094 -0.072 0.000 1.030 162 V CA -0.530 61.663 62.300 -0.178 0.000 0.881 162 V CB 1.720 33.359 31.823 -0.306 0.000 0.983 162 V HN 0.933 nan 8.190 nan 0.000 0.445 163 Q N 3.101 122.895 119.800 -0.009 0.000 2.261 163 Q HA 0.644 4.985 4.340 0.000 0.000 0.252 163 Q C -0.850 175.185 176.000 0.058 0.000 0.915 163 Q CA -0.436 55.383 55.803 0.026 0.000 0.915 163 Q CB 1.802 30.552 28.738 0.020 0.000 1.204 163 Q HN 0.778 nan 8.270 nan 0.000 0.421 164 V N 0.610 120.570 119.914 0.077 0.000 2.914 164 V HA 0.365 4.485 4.120 0.000 0.000 0.314 164 V C -0.123 176.002 176.094 0.052 0.000 1.084 164 V CA -0.754 61.598 62.300 0.087 0.000 0.963 164 V CB 2.005 33.911 31.823 0.137 0.000 1.025 164 V HN 0.794 nan 8.190 nan 0.000 0.432 165 D N 1.252 121.676 120.400 0.040 0.000 2.149 165 D HA 0.046 4.686 4.640 0.000 0.000 0.201 165 D C 0.194 176.504 176.300 0.016 0.000 0.972 165 D CA 2.109 56.123 54.000 0.024 0.000 0.835 165 D CB 0.300 41.111 40.800 0.020 0.000 0.966 165 D HN 0.926 nan 8.370 nan 0.000 0.476 166 D N -0.961 119.451 120.400 0.019 0.000 2.602 166 D HA 0.124 4.764 4.640 0.000 0.000 0.245 166 D C 0.473 176.780 176.300 0.012 0.000 1.325 166 D CA -0.497 53.508 54.000 0.010 0.000 0.952 166 D CB 1.172 41.975 40.800 0.005 0.000 1.317 166 D HN -0.273 nan 8.370 nan 0.000 0.577 167 I N 2.735 123.312 120.570 0.012 0.000 2.454 167 I HA -0.158 4.012 4.170 0.000 0.000 0.254 167 I C 1.632 177.749 176.117 -0.001 0.000 1.156 167 I CA 1.514 62.825 61.300 0.018 0.000 1.433 167 I CB 0.105 38.118 38.000 0.023 0.000 1.082 167 I HN 0.525 nan 8.210 nan 0.000 0.432 168 Q N -0.436 119.361 119.800 -0.005 0.000 2.311 168 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 168 Q C 1.957 177.943 176.000 -0.024 0.000 0.954 168 Q CA 1.664 57.459 55.803 -0.013 0.000 0.885 168 Q CB -0.449 28.285 28.738 -0.007 0.000 0.963 168 Q HN 0.686 nan 8.270 nan 0.000 0.471 169 T N -3.176 111.365 114.554 -0.021 0.000 3.054 169 T HA 0.504 4.854 4.350 0.000 0.000 0.255 169 T C 0.726 175.403 174.700 -0.037 0.000 1.035 169 T CA 0.141 62.225 62.100 -0.026 0.000 0.941 169 T CB 0.238 69.098 68.868 -0.014 0.000 1.026 169 T HN 0.135 nan 8.240 nan 0.000 0.533 170 A N 2.200 124.993 122.820 -0.045 0.000 2.531 170 A HA 0.317 4.638 4.320 0.000 0.000 0.236 170 A C 0.792 178.280 177.584 -0.160 0.000 1.062 170 A CA -0.359 51.637 52.037 -0.068 0.000 0.760 170 A CB -0.233 18.738 19.000 -0.048 0.000 0.995 170 A HN 0.336 nan 8.150 nan 0.000 0.501 171 N N 2.653 121.261 118.700 -0.153 0.000 3.243 171 N HA 0.130 4.870 4.740 0.000 0.000 0.310 171 N C 0.931 176.241 175.510 -0.333 0.000 1.313 171 N CA -0.001 52.949 53.050 -0.167 0.000 1.204 171 N CB -0.321 38.123 38.487 -0.072 0.000 1.483 171 N HN 0.327 nan 8.380 nan 0.000 0.553 172 V N 0.775 120.380 119.914 -0.514 0.000 2.407 172 V HA -0.223 3.897 4.120 0.000 0.000 0.248 172 V C 1.760 177.675 176.094 -0.298 0.000 1.055 172 V CA 1.552 63.428 62.300 -0.706 0.000 1.049 172 V CB -0.373 31.110 31.823 -0.565 0.000 0.662 172 V HN 0.412 nan 8.190 nan 0.000 0.455 173 E N 0.051 120.150 120.200 -0.168 0.000 2.118 173 E HA -0.229 4.122 4.350 0.000 0.000 0.195 173 E C 2.283 178.831 176.600 -0.087 0.000 0.992 173 E CA 1.511 57.868 56.400 -0.072 0.000 0.804 173 E CB -0.186 29.486 29.700 -0.047 0.000 0.741 173 E HN 0.690 nan 8.360 nan 0.000 0.458 174 Q N -0.814 118.926 119.800 -0.101 0.000 2.304 174 Q HA 0.178 4.518 4.340 0.000 0.000 0.204 174 Q C 2.149 178.099 176.000 -0.083 0.000 0.936 174 Q CA 0.262 56.019 55.803 -0.077 0.000 0.878 174 Q CB 0.240 28.953 28.738 -0.042 0.000 0.983 174 Q HN 0.235 nan 8.270 nan 0.000 0.516 175 L N 0.173 121.357 121.223 -0.065 0.000 2.240 175 L HA 0.003 4.343 4.340 0.000 0.000 0.211 175 L C 2.242 179.143 176.870 0.051 0.000 1.106 175 L CA 0.836 55.705 54.840 0.048 0.000 0.793 175 L CB -0.509 41.672 42.059 0.203 0.000 0.927 175 L HN 0.300 nan 8.230 nan 0.000 0.446 176 G N 1.081 109.808 108.800 -0.123 0.000 2.453 176 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 176 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 176 G C -0.734 173.684 174.900 -0.803 0.000 1.201 176 G CA 0.697 45.575 45.100 -0.369 0.000 0.784 176 G HN 0.290 nan 8.290 nan 0.000 0.545 177 P HA -0.047 nan 4.420 nan 0.000 0.215 177 P C 2.036 179.227 177.300 -0.181 0.000 1.153 177 P CA 0.779 63.582 63.100 -0.494 0.000 0.853 177 P CB -0.143 31.401 31.700 -0.260 0.000 0.788 178 L N -1.856 119.304 121.223 -0.105 0.000 2.141 178 L HA -0.133 4.207 4.340 0.000 0.000 0.209 178 L C 2.398 179.325 176.870 0.095 0.000 1.094 178 L CA 1.186 56.033 54.840 0.012 0.000 0.763 178 L CB -0.795 41.289 42.059 0.041 0.000 0.908 178 L HN -0.027 nan 8.230 nan 0.000 0.437 179 L N -0.951 120.302 121.223 0.051 0.000 2.127 179 L HA -0.097 4.243 4.340 0.000 0.000 0.203 179 L C 2.694 179.585 176.870 0.035 0.000 1.080 179 L CA 0.636 55.521 54.840 0.075 0.000 0.768 179 L CB -0.564 41.484 42.059 -0.019 0.000 0.924 179 L HN 0.242 nan 8.230 nan 0.000 0.444 180 E N 0.950 121.136 120.200 -0.024 0.000 2.130 180 E HA -0.232 4.119 4.350 0.000 0.000 0.196 180 E C 1.559 178.187 176.600 0.046 0.000 0.998 180 E CA 1.777 58.182 56.400 0.007 0.000 0.806 180 E CB 0.116 29.896 29.700 0.135 0.000 0.738 180 E HN 0.477 nan 8.360 nan 0.000 0.459 181 S N -0.174 115.572 115.700 0.077 0.000 2.601 181 S HA 0.087 4.557 4.470 0.000 0.000 0.244 181 S C 0.423 175.105 174.600 0.136 0.000 1.001 181 S CA -0.687 57.570 58.200 0.095 0.000 0.984 181 S CB -0.211 63.023 63.200 0.056 0.000 0.842 181 S HN 0.208 nan 8.310 nan 0.000 0.474 182 H N 2.928 122.076 119.070 0.130 0.000 2.972 182 H HA 0.002 4.558 4.556 0.000 0.000 0.343 182 H C 1.471 176.899 175.328 0.168 0.000 1.054 182 H CA 1.580 57.730 56.048 0.170 0.000 1.412 182 H CB 0.868 30.793 29.762 0.272 0.000 1.385 182 H HN 0.692 nan 8.280 nan 0.000 0.600 183 E N 4.120 124.229 120.200 -0.152 0.000 2.209 183 E HA -0.198 4.152 4.350 0.000 0.000 0.196 183 E C 1.246 177.913 176.600 0.113 0.000 0.993 183 E CA 0.983 57.368 56.400 -0.025 0.000 0.819 183 E CB -0.013 29.605 29.700 -0.137 0.000 0.745 183 E HN 0.579 nan 8.360 nan 0.000 0.477 184 R N -0.364 120.337 120.500 0.335 0.000 2.323 184 R HA 0.109 4.449 4.340 0.000 0.000 0.198 184 R C -0.288 175.958 176.300 -0.090 0.000 0.988 184 R CA 0.217 56.339 56.100 0.036 0.000 1.041 184 R CB 0.078 30.335 30.300 -0.071 0.000 0.926 184 R HN 0.117 nan 8.270 nan 0.000 0.476 185 F N 0.778 120.869 119.950 0.236 0.000 2.359 185 F HA 0.306 4.834 4.527 0.001 0.000 0.370 185 F C -1.614 174.242 175.800 0.093 0.000 1.077 185 F CA -2.805 55.304 58.000 0.182 0.000 1.136 185 F CB 1.702 40.783 39.000 0.135 0.000 1.387 185 F HN -0.186 nan 8.300 nan 0.000 0.468 186 P HA -0.149 nan 4.420 nan 0.000 0.221 186 P C 0.431 177.789 177.300 0.098 0.000 1.145 186 P CA 1.413 64.573 63.100 0.100 0.000 0.795 186 P CB 0.298 32.029 31.700 0.051 0.000 0.775 187 E N -1.285 118.987 120.200 0.120 0.000 2.558 187 E HA 0.187 4.538 4.350 0.000 0.000 0.205 187 E C -0.126 176.513 176.600 0.065 0.000 1.006 187 E CA -0.347 56.098 56.400 0.074 0.000 0.961 187 E CB 0.290 30.021 29.700 0.053 0.000 1.044 187 E HN 0.074 nan 8.360 nan 0.000 0.465 188 R N -1.303 119.263 120.500 0.109 0.000 4.000 188 R HA -0.141 4.199 4.340 0.000 0.000 0.425 188 R C -0.977 175.290 176.300 -0.056 0.000 0.241 188 R CA 0.566 56.701 56.100 0.059 0.000 1.350 188 R CB -0.944 29.372 30.300 0.025 0.000 1.117 188 R HN 0.096 nan 8.270 nan 0.000 0.506 189 V N 0.416 120.211 119.914 -0.198 0.000 3.147 189 V HA 0.363 4.484 4.120 0.000 0.000 0.299 189 V C -1.319 174.582 176.094 -0.321 0.000 1.302 189 V CA -0.884 61.155 62.300 -0.435 0.000 1.015 189 V CB 2.414 33.572 31.823 -1.109 0.000 1.086 189 V HN 0.690 nan 8.190 nan 0.000 0.437 190 N N 3.641 122.116 118.700 -0.376 0.000 2.422 190 N HA 0.540 5.280 4.740 0.000 0.000 0.264 190 N C -0.266 175.145 175.510 -0.166 0.000 1.063 190 N CA 0.159 53.077 53.050 -0.220 0.000 0.959 190 N CB 1.815 40.127 38.487 -0.292 0.000 1.087 190 N HN 0.882 nan 8.380 nan 0.000 0.483 191 A N 1.929 124.721 122.820 -0.045 0.000 2.253 191 A HA 0.614 4.934 4.320 0.000 0.000 0.316 191 A C 0.582 178.124 177.584 -0.069 0.000 1.327 191 A CA -0.638 51.325 52.037 -0.123 0.000 0.917 191 A CB 0.378 19.353 19.000 -0.042 0.000 1.162 191 A HN 0.585 nan 8.150 nan 0.000 0.535 192 G N 0.874 109.544 108.800 -0.217 0.000 2.388 192 G HA2 0.618 4.578 3.960 0.000 0.000 0.330 192 G HA3 0.618 4.578 3.960 0.000 0.000 0.330 192 G C -1.043 173.632 174.900 -0.376 0.000 1.142 192 G CA -0.418 44.614 45.100 -0.113 0.000 0.908 192 G HN 0.445 nan 8.290 nan 0.000 0.473 193 F N 1.280 121.246 119.950 0.027 0.000 2.445 193 F HA 0.483 5.011 4.527 0.001 0.000 0.348 193 F C 0.280 176.090 175.800 0.018 0.000 1.125 193 F CA -0.748 57.264 58.000 0.021 0.000 0.983 193 F CB 2.315 41.329 39.000 0.023 0.000 1.198 193 F HN 0.307 nan 8.300 nan 0.000 0.436 194 M N 4.499 124.167 119.600 0.113 0.000 2.243 194 M HA 0.405 4.885 4.480 0.000 0.000 0.324 194 M C -1.282 175.053 176.300 0.058 0.000 1.031 194 M CA -0.404 54.938 55.300 0.071 0.000 0.949 194 M CB 1.669 34.291 32.600 0.036 0.000 1.615 194 M HN 0.670 nan 8.290 nan 0.000 0.430 195 Q N 5.572 125.395 119.800 0.039 0.000 2.340 195 Q HA 0.448 4.788 4.340 0.000 0.000 0.259 195 Q C -1.486 174.502 176.000 -0.020 0.000 0.964 195 Q CA -0.471 55.338 55.803 0.011 0.000 0.900 195 Q CB 1.095 29.833 28.738 -0.001 0.000 1.228 195 Q HN 0.820 nan 8.270 nan 0.000 0.449 196 I N 6.157 126.719 120.570 -0.012 0.000 2.337 196 I HA 0.046 4.216 4.170 0.000 0.000 0.291 196 I C 0.884 176.973 176.117 -0.046 0.000 1.046 196 I CA -0.113 61.175 61.300 -0.020 0.000 1.324 196 I CB 0.865 38.869 38.000 0.007 0.000 1.409 196 I HN 0.760 nan 8.210 nan 0.000 0.494 197 I N 5.620 126.128 120.570 -0.103 0.000 2.296 197 I HA -0.111 4.059 4.170 0.000 0.000 0.242 197 I C 0.674 176.780 176.117 -0.019 0.000 1.087 197 I CA 0.939 62.172 61.300 -0.111 0.000 1.393 197 I CB -0.118 37.703 38.000 -0.297 0.000 1.093 197 I HN 0.763 nan 8.210 nan 0.000 0.421 198 N N -1.268 117.445 118.700 0.021 0.000 3.243 198 N HA 0.199 4.939 4.740 0.000 0.000 0.280 198 N C -0.257 175.291 175.510 0.063 0.000 1.545 198 N CA -0.861 52.220 53.050 0.050 0.000 0.854 198 N CB 0.521 39.049 38.487 0.069 0.000 1.612 198 N HN -0.241 nan 8.380 nan 0.000 0.577 199 K N -0.556 119.879 120.400 0.058 0.000 2.442 199 K HA -0.004 4.316 4.320 0.000 0.000 0.198 199 K C -0.174 176.470 176.600 0.074 0.000 1.042 199 K CA 1.113 57.435 56.287 0.057 0.000 0.958 199 K CB -0.085 32.441 32.500 0.043 0.000 0.766 199 K HN 0.562 nan 8.250 nan 0.000 0.474 200 E N -0.453 119.802 120.200 0.093 0.000 2.693 200 E HA 0.088 4.438 4.350 0.000 0.000 0.214 200 E C -0.758 175.940 176.600 0.163 0.000 0.990 200 E CA -0.065 56.395 56.400 0.100 0.000 1.047 200 E CB 0.542 30.281 29.700 0.066 0.000 1.039 200 E HN 0.234 nan 8.360 nan 0.000 0.475 201 H N 0.662 119.754 119.070 0.036 0.000 3.179 201 H HA 0.340 4.896 4.556 0.000 0.000 0.331 201 H C -1.241 174.110 175.328 0.037 0.000 1.013 201 H CA -0.735 55.334 56.048 0.035 0.000 1.430 201 H CB 1.042 30.822 29.762 0.030 0.000 1.895 201 H HN 0.123 nan 8.280 nan 0.000 0.468 202 I N 1.134 121.766 120.570 0.103 0.000 3.002 202 I HA 0.579 4.749 4.170 0.000 0.000 0.310 202 I C -1.451 174.645 176.117 -0.035 0.000 1.087 202 I CA -1.126 60.154 61.300 -0.033 0.000 1.017 202 I CB 2.723 40.743 38.000 0.033 0.000 1.226 202 I HN 0.321 nan 8.210 nan 0.000 0.443 203 K N 2.926 123.294 120.400 -0.053 0.000 2.207 203 K HA 0.744 5.064 4.320 0.000 0.000 0.255 203 K C -1.533 175.089 176.600 0.036 0.000 0.941 203 K CA -0.791 55.496 56.287 -0.001 0.000 0.825 203 K CB 2.555 35.041 32.500 -0.022 0.000 1.119 203 K HN 0.499 nan 8.250 nan 0.000 0.430 204 L N 1.683 122.940 121.223 0.058 0.000 2.445 204 L HA 0.492 4.832 4.340 0.000 0.000 0.262 204 L C -1.535 175.391 176.870 0.093 0.000 0.974 204 L CA -0.339 54.548 54.840 0.079 0.000 0.822 204 L CB 2.074 44.173 42.059 0.067 0.000 1.339 204 L HN 0.570 nan 8.230 nan 0.000 0.409 205 R N 2.848 123.433 120.500 0.142 0.000 2.750 205 R HA 0.895 5.235 4.340 0.000 0.000 0.281 205 R C -1.671 174.768 176.300 0.231 0.000 0.972 205 R CA -0.944 55.242 56.100 0.145 0.000 0.912 205 R CB 2.535 32.897 30.300 0.103 0.000 1.187 205 R HN 0.411 nan 8.270 nan 0.000 0.464 206 V N 2.453 122.480 119.914 0.187 0.000 2.638 206 V HA 0.241 4.361 4.120 0.000 0.000 0.306 206 V C -1.441 174.778 176.094 0.208 0.000 1.052 206 V CA -0.871 61.556 62.300 0.212 0.000 0.885 206 V CB 1.812 33.711 31.823 0.125 0.000 0.999 206 V HN 0.662 nan 8.190 nan 0.000 0.424 207 Y N 3.724 124.123 120.300 0.164 0.000 2.518 207 Y HA 0.434 4.984 4.550 0.000 0.000 0.344 207 Y C 0.668 176.592 175.900 0.040 0.000 0.982 207 Y CA -0.345 57.816 58.100 0.102 0.000 1.234 207 Y CB 0.645 39.197 38.460 0.155 0.000 1.114 207 Y HN 0.692 nan 8.280 nan 0.000 0.515 208 E N 4.892 125.015 120.200 -0.127 0.000 2.354 208 E HA 0.107 4.457 4.350 0.000 0.000 0.269 208 E C -0.297 176.257 176.600 -0.077 0.000 1.036 208 E CA -0.652 55.697 56.400 -0.085 0.000 0.876 208 E CB 0.737 30.372 29.700 -0.108 0.000 1.009 208 E HN 0.550 nan 8.360 nan 0.000 0.416 209 R N 1.490 121.956 120.500 -0.056 0.000 2.502 209 R HA -0.010 4.330 4.340 0.000 0.000 0.292 209 R C 0.873 177.147 176.300 -0.044 0.000 0.998 209 R CA 1.198 57.274 56.100 -0.040 0.000 1.056 209 R CB -0.182 30.060 30.300 -0.096 0.000 0.939 209 R HN 0.843 nan 8.270 nan 0.000 0.411 210 G N 2.317 111.111 108.800 -0.010 0.000 2.196 210 G HA2 -0.374 3.586 3.960 0.000 0.000 0.268 210 G HA3 -0.374 3.586 3.960 0.000 0.000 0.268 210 G C 0.418 175.284 174.900 -0.056 0.000 0.975 210 G CA 0.554 45.644 45.100 -0.018 0.000 0.648 210 G HN 0.858 nan 8.290 nan 0.000 0.538 211 A N -1.729 121.015 122.820 -0.126 0.000 2.334 211 A HA 0.709 5.030 4.320 0.000 0.000 0.184 211 A C 2.108 179.494 177.584 -0.330 0.000 1.594 211 A CA 1.635 53.569 52.037 -0.171 0.000 1.162 211 A CB 0.096 19.016 19.000 -0.133 0.000 1.426 211 A HN 2.510 nan 8.150 nan 0.000 0.494 212 G N -0.016 108.376 108.800 -0.681 0.000 2.632 212 G HA2 -0.157 3.804 3.960 0.000 0.000 0.224 212 G HA3 -0.157 3.804 3.960 0.000 0.000 0.224 212 G C -0.248 174.266 174.900 -0.643 0.000 1.341 212 G CA 0.041 44.386 45.100 -1.259 0.000 0.880 212 G HN 0.753 nan 8.290 nan 0.000 0.566 213 E N 0.397 120.355 120.200 -0.404 0.000 2.313 213 E HA 0.553 4.903 4.350 0.000 0.000 0.276 213 E C 0.946 177.482 176.600 -0.106 0.000 1.031 213 E CA 0.302 56.613 56.400 -0.148 0.000 0.857 213 E CB 0.596 30.274 29.700 -0.036 0.000 1.040 213 E HN 0.898 nan 8.360 nan 0.000 0.408 214 T N 0.630 115.145 114.554 -0.064 0.000 2.724 214 T HA 0.177 4.527 4.350 0.000 0.000 0.274 214 T C 0.804 175.493 174.700 -0.019 0.000 0.984 214 T CA -0.703 61.368 62.100 -0.047 0.000 1.024 214 T CB 1.266 70.104 68.868 -0.050 0.000 1.320 214 T HN 0.347 nan 8.240 nan 0.000 0.555 215 Q N -0.086 119.705 119.800 -0.016 0.000 2.297 215 Q HA 0.321 4.661 4.340 0.000 0.000 0.204 215 Q C 0.605 176.618 176.000 0.022 0.000 0.962 215 Q CA 0.993 56.797 55.803 0.002 0.000 0.879 215 Q CB -0.023 28.713 28.738 -0.003 0.000 0.947 215 Q HN 0.871 nan 8.270 nan 0.000 0.462 216 A N -0.667 122.168 122.820 0.025 0.000 2.555 216 A HA 0.430 4.750 4.320 0.000 0.000 0.297 216 A C -1.512 176.100 177.584 0.047 0.000 1.060 216 A CA -0.651 51.414 52.037 0.046 0.000 0.710 216 A CB 1.112 20.153 19.000 0.068 0.000 1.282 216 A HN 0.136 nan 8.150 nan 0.000 0.399 217 c N 2.713 121.343 118.600 0.050 0.000 2.653 217 c HA 0.611 5.181 4.570 0.000 0.000 0.291 217 c C 1.572 175.689 174.090 0.046 0.000 1.064 217 c CA 0.304 56.664 56.329 0.052 0.000 1.469 217 c CB -0.388 42.156 42.510 0.057 0.000 1.861 217 c HN 1.427 nan 8.230 nan 0.000 0.434 218 G N 3.020 111.849 108.800 0.048 0.000 2.446 218 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 218 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 218 G C 1.778 176.670 174.900 -0.013 0.000 1.168 218 G CA 1.512 46.629 45.100 0.028 0.000 0.771 218 G HN 1.031 nan 8.290 nan 0.000 0.551 219 S N 0.666 116.360 115.700 -0.009 0.000 2.419 219 S HA 0.052 4.522 4.470 0.000 0.000 0.233 219 S C 2.437 176.877 174.600 -0.267 0.000 1.016 219 S CA 1.482 59.630 58.200 -0.086 0.000 0.974 219 S CB -0.704 62.512 63.200 0.028 0.000 0.786 219 S HN 0.464 nan 8.310 nan 0.000 0.492 220 G N 1.620 110.361 108.800 -0.099 0.000 2.418 220 G HA2 0.046 4.006 3.960 0.000 0.000 0.217 220 G HA3 0.046 4.006 3.960 0.000 0.000 0.217 220 G C 1.695 176.512 174.900 -0.138 0.000 1.158 220 G CA 0.836 45.864 45.100 -0.120 0.000 0.771 220 G HN 0.785 nan 8.290 nan 0.000 0.545 221 A N 0.160 122.938 122.820 -0.069 0.000 1.883 221 A HA -0.114 4.206 4.320 0.000 0.000 0.217 221 A C 2.611 180.146 177.584 -0.080 0.000 1.186 221 A CA 1.865 53.878 52.037 -0.041 0.000 0.624 221 A CB -1.106 17.894 19.000 0.001 0.000 0.822 221 A HN 0.430 nan 8.150 nan 0.000 0.444 222 C N -1.012 118.209 119.300 -0.132 0.000 2.398 222 C HA -0.039 4.421 4.460 0.000 0.000 0.276 222 C C 3.336 178.180 174.990 -0.243 0.000 1.222 222 C CA 0.997 59.912 59.018 -0.171 0.000 1.746 222 C CB -1.464 26.150 27.740 -0.211 0.000 2.039 222 C HN 0.711 nan 8.230 nan 0.000 0.470 223 A N 0.340 122.935 122.820 -0.374 0.000 1.902 223 A HA 0.075 4.395 4.320 0.000 0.000 0.217 223 A C 2.352 179.835 177.584 -0.170 0.000 1.181 223 A CA 2.128 53.931 52.037 -0.390 0.000 0.623 223 A CB -0.873 17.728 19.000 -0.664 0.000 0.818 223 A HN 0.600 nan 8.150 nan 0.000 0.443 224 A N -0.643 122.106 122.820 -0.119 0.000 1.898 224 A HA 0.029 4.349 4.320 0.000 0.000 0.216 224 A C 2.221 179.823 177.584 0.030 0.000 1.181 224 A CA 1.745 53.767 52.037 -0.026 0.000 0.620 224 A CB -0.843 18.149 19.000 -0.014 0.000 0.819 224 A HN 0.374 nan 8.150 nan 0.000 0.442 225 V N -0.155 119.774 119.914 0.026 0.000 2.358 225 V HA -0.202 3.919 4.120 0.000 0.000 0.246 225 V C 3.052 179.243 176.094 0.162 0.000 1.047 225 V CA 1.757 64.112 62.300 0.093 0.000 1.035 225 V CB -1.218 30.662 31.823 0.094 0.000 0.658 225 V HN 0.606 nan 8.190 nan 0.000 0.452 226 A N -0.088 122.779 122.820 0.077 0.000 1.883 226 A HA -0.188 4.132 4.320 0.000 0.000 0.217 226 A C 2.418 180.258 177.584 0.427 0.000 1.186 226 A CA 2.259 54.378 52.037 0.136 0.000 0.624 226 A CB -0.766 18.052 19.000 -0.304 0.000 0.822 226 A HN 0.325 nan 8.150 nan 0.000 0.444 227 V N -0.163 119.947 119.914 0.327 0.000 2.295 227 V HA -0.199 3.921 4.120 0.000 0.000 0.246 227 V C 2.834 179.062 176.094 0.225 0.000 1.049 227 V CA 2.108 64.617 62.300 0.348 0.000 1.024 227 V CB -1.441 30.517 31.823 0.225 0.000 0.648 227 V HN 0.629 nan 8.190 nan 0.000 0.447 228 G N -0.456 108.447 108.800 0.172 0.000 2.422 228 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 228 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 228 G C 1.579 176.566 174.900 0.144 0.000 1.146 228 G CA 1.002 46.179 45.100 0.128 0.000 0.769 228 G HN 0.490 nan 8.290 nan 0.000 0.547 229 I N 0.363 121.065 120.570 0.220 0.000 2.202 229 I HA -0.162 4.009 4.170 0.000 0.000 0.242 229 I C 2.809 179.026 176.117 0.167 0.000 1.091 229 I CA 1.068 62.499 61.300 0.218 0.000 1.368 229 I CB -0.200 38.019 38.000 0.364 0.000 1.058 229 I HN 0.163 nan 8.210 nan 0.000 0.410 230 M N 0.721 120.455 119.600 0.224 0.000 2.149 230 M HA -0.267 4.213 4.480 0.000 0.000 0.261 230 M C 2.006 178.308 176.300 0.004 0.000 1.064 230 M CA 2.000 57.326 55.300 0.044 0.000 1.102 230 M CB -0.598 31.905 32.600 -0.162 0.000 1.369 230 M HN 0.305 nan 8.290 nan 0.000 0.408 231 Q N -0.867 118.958 119.800 0.042 0.000 2.432 231 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 231 Q C 1.049 177.058 176.000 0.015 0.000 0.945 231 Q CA 0.625 56.439 55.803 0.019 0.000 0.924 231 Q CB 0.126 28.881 28.738 0.027 0.000 1.016 231 Q HN 0.842 nan 8.270 nan 0.000 0.503 232 G N 0.382 109.197 108.800 0.024 0.000 2.157 232 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 232 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 232 G C 0.586 175.499 174.900 0.023 0.000 0.979 232 G CA 0.214 45.323 45.100 0.015 0.000 0.650 232 G HN 0.340 nan 8.290 nan 0.000 0.529 233 L N -0.550 120.695 121.223 0.036 0.000 2.529 233 L HA 0.479 4.819 4.340 0.000 0.000 0.223 233 L C 1.045 177.942 176.870 0.046 0.000 1.113 233 L CA 0.400 55.262 54.840 0.036 0.000 0.861 233 L CB 0.111 42.191 42.059 0.035 0.000 1.012 233 L HN 0.192 nan 8.230 nan 0.000 0.461 234 L N -0.915 120.344 121.223 0.061 0.000 2.388 234 L HA 0.424 4.764 4.340 0.000 0.000 0.264 234 L C -0.501 176.408 176.870 0.066 0.000 0.998 234 L CA -0.872 54.011 54.840 0.071 0.000 0.817 234 L CB 1.787 43.904 42.059 0.097 0.000 1.338 234 L HN -0.064 nan 8.230 nan 0.000 0.414 235 N N 0.466 119.202 118.700 0.059 0.000 2.366 235 N HA 0.151 4.891 4.740 0.000 0.000 0.277 235 N C 0.284 175.832 175.510 0.063 0.000 1.275 235 N CA -0.269 52.808 53.050 0.045 0.000 0.964 235 N CB 0.294 38.802 38.487 0.034 0.000 1.167 235 N HN 0.503 nan 8.380 nan 0.000 0.568 236 N N -0.571 118.153 118.700 0.040 0.000 2.398 236 N HA 0.101 4.841 4.740 0.000 0.000 0.188 236 N C -0.776 174.785 175.510 0.086 0.000 1.122 236 N CA 0.373 53.455 53.050 0.053 0.000 0.866 236 N CB 0.157 38.633 38.487 -0.017 0.000 0.970 236 N HN 0.306 nan 8.380 nan 0.000 0.462 237 N N 0.347 119.090 118.700 0.072 0.000 2.461 237 N HA 0.319 5.059 4.740 0.000 0.000 0.284 237 N C -1.660 173.894 175.510 0.074 0.000 1.049 237 N CA -0.228 52.866 53.050 0.073 0.000 0.889 237 N CB 2.758 41.270 38.487 0.042 0.000 1.365 237 N HN -0.248 nan 8.380 nan 0.000 0.499 238 V N 1.676 121.642 119.914 0.087 0.000 2.686 238 V HA 0.275 4.395 4.120 0.000 0.000 0.306 238 V C -0.142 176.003 176.094 0.085 0.000 1.065 238 V CA -0.823 61.532 62.300 0.091 0.000 0.894 238 V CB 2.472 34.360 31.823 0.109 0.000 1.004 238 V HN 0.587 nan 8.190 nan 0.000 0.424 239 Q N 2.739 122.588 119.800 0.082 0.000 2.288 239 Q HA 0.578 4.919 4.340 0.000 0.000 0.258 239 Q C -1.364 174.729 176.000 0.155 0.000 0.957 239 Q CA -0.253 55.592 55.803 0.069 0.000 0.919 239 Q CB 1.600 30.311 28.738 -0.044 0.000 1.185 239 Q HN 0.624 nan 8.270 nan 0.000 0.408 240 V N 4.530 124.516 119.914 0.120 0.000 2.417 240 V HA 0.233 4.353 4.120 0.000 0.000 0.291 240 V C -0.847 175.320 176.094 0.122 0.000 1.024 240 V CA -0.797 61.578 62.300 0.126 0.000 0.861 240 V CB 1.746 33.618 31.823 0.082 0.000 0.985 240 V HN 0.790 nan 8.190 nan 0.000 0.436 241 D N 5.434 125.921 120.400 0.146 0.000 2.412 241 D HA 0.499 5.140 4.640 0.000 0.000 0.224 241 D C -0.101 176.250 176.300 0.085 0.000 1.093 241 D CA -0.008 54.066 54.000 0.123 0.000 0.850 241 D CB 1.547 42.445 40.800 0.164 0.000 1.046 241 D HN 0.308 nan 8.370 nan 0.000 0.507 242 L N 2.966 124.233 121.223 0.073 0.000 2.431 242 L HA 0.295 4.635 4.340 0.000 0.000 0.260 242 L C -1.045 175.858 176.870 0.054 0.000 1.098 242 L CA -1.793 53.084 54.840 0.062 0.000 0.800 242 L CB 0.665 42.760 42.059 0.059 0.000 1.210 242 L HN 0.110 nan 8.230 nan 0.000 0.465 243 P HA -0.135 nan 4.420 nan 0.000 0.216 243 P C 1.064 178.383 177.300 0.032 0.000 1.150 243 P CA 1.203 64.322 63.100 0.033 0.000 0.843 243 P CB 0.185 31.899 31.700 0.023 0.000 0.787 244 G N -2.408 106.414 108.800 0.037 0.000 2.986 244 G HA2 0.443 4.403 3.960 0.000 0.000 0.213 244 G HA3 0.443 4.403 3.960 0.000 0.000 0.213 244 G C 0.549 175.481 174.900 0.054 0.000 1.156 244 G CA 0.526 45.649 45.100 0.038 0.000 0.763 244 G HN 0.575 nan 8.290 nan 0.000 0.547 245 G N -1.234 107.602 108.800 0.060 0.000 2.317 245 G HA2 0.433 4.393 3.960 0.000 0.000 0.293 245 G HA3 0.433 4.393 3.960 0.000 0.000 0.293 245 G C -1.464 173.476 174.900 0.067 0.000 1.287 245 G CA -0.279 44.862 45.100 0.067 0.000 0.850 245 G HN 0.324 nan 8.290 nan 0.000 0.515 246 S N -0.991 114.747 115.700 0.064 0.000 2.566 246 S HA 0.871 5.342 4.470 0.000 0.000 0.298 246 S C -0.591 174.042 174.600 0.054 0.000 1.083 246 S CA -0.559 57.677 58.200 0.060 0.000 0.978 246 S CB 1.557 64.785 63.200 0.048 0.000 1.073 246 S HN 0.604 nan 8.310 nan 0.000 0.491 247 L N 1.898 123.154 121.223 0.054 0.000 2.371 247 L HA 0.610 4.950 4.340 0.000 0.000 0.262 247 L C -0.736 176.163 176.870 0.050 0.000 1.006 247 L CA -0.613 54.257 54.840 0.050 0.000 0.818 247 L CB 2.078 44.167 42.059 0.050 0.000 1.354 247 L HN 0.564 nan 8.230 nan 0.000 0.415 248 M N 3.254 122.882 119.600 0.047 0.000 2.205 248 M HA 0.524 5.004 4.480 0.000 0.000 0.344 248 M C -1.464 174.880 176.300 0.072 0.000 1.085 248 M CA -0.489 54.842 55.300 0.052 0.000 1.001 248 M CB 0.970 33.592 32.600 0.037 0.000 1.626 248 M HN 0.328 nan 8.290 nan 0.000 0.442 249 I N 4.504 125.126 120.570 0.086 0.000 2.404 249 I HA 0.432 4.602 4.170 0.000 0.000 0.293 249 I C -0.469 175.738 176.117 0.151 0.000 0.992 249 I CA -0.327 61.041 61.300 0.113 0.000 1.149 249 I CB 1.580 39.637 38.000 0.095 0.000 1.315 249 I HN 0.762 nan 8.210 nan 0.000 0.446 250 E N 5.259 125.587 120.200 0.213 0.000 2.224 250 E HA 0.379 4.729 4.350 0.000 0.000 0.265 250 E C -1.781 175.059 176.600 0.401 0.000 0.878 250 E CA -0.625 55.925 56.400 0.249 0.000 0.759 250 E CB 2.773 32.592 29.700 0.198 0.000 1.164 250 E HN 0.495 nan 8.360 nan 0.000 0.414 251 W N 3.297 124.667 121.300 0.118 0.000 3.326 251 W HA 0.275 4.935 4.660 -0.000 0.000 0.333 251 W C -0.897 175.660 176.519 0.062 0.000 1.108 251 W CA -0.599 56.814 57.345 0.113 0.000 1.245 251 W CB 0.657 30.182 29.460 0.108 0.000 1.331 251 W HN 0.451 nan 8.180 nan 0.000 0.464 252 N N 3.666 122.163 118.700 -0.338 0.000 2.314 252 N HA 0.385 5.125 4.740 0.000 0.000 0.200 252 N C 0.626 175.660 175.510 -0.793 0.000 1.135 252 N CA 0.634 53.349 53.050 -0.558 0.000 0.835 252 N CB 0.389 38.490 38.487 -0.643 0.000 0.989 252 N HN 0.713 nan 8.380 nan 0.000 0.478 253 G N 0.448 108.299 108.800 -1.581 0.000 2.582 253 G HA2 -0.234 3.727 3.960 0.000 0.000 0.222 253 G HA3 -0.234 3.727 3.960 0.000 0.000 0.222 253 G C -0.268 174.271 174.900 -0.602 0.000 1.311 253 G CA -0.548 43.614 45.100 -1.563 0.000 0.915 253 G HN 0.334 nan 8.290 nan 0.000 0.528 254 V N -0.910 118.919 119.914 -0.142 0.000 2.694 254 V HA 0.466 4.586 4.120 0.000 0.000 0.306 254 V C 1.819 177.973 176.094 0.098 0.000 1.054 254 V CA 1.583 64.000 62.300 0.196 0.000 1.161 254 V CB 0.612 32.517 31.823 0.137 0.000 0.916 254 V HN 3.051 nan 8.190 nan 0.000 0.490 255 G N 2.614 111.476 108.800 0.102 0.000 2.195 255 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 255 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 255 G C 0.078 174.812 174.900 -0.277 0.000 0.984 255 G CA 0.391 45.417 45.100 -0.122 0.000 0.633 255 G HN 1.249 nan 8.290 nan 0.000 0.525 256 H N 0.625 119.805 119.070 0.183 0.000 2.747 256 H HA 0.474 5.030 4.556 -0.000 0.000 0.371 256 H C -2.501 173.020 175.328 0.322 0.000 1.161 256 H CA -1.305 54.857 56.048 0.189 0.000 1.167 256 H CB 2.507 32.327 29.762 0.098 0.000 1.732 256 H HN 0.166 nan 8.280 nan 0.000 0.544 257 P HA 0.155 nan 4.420 nan 0.000 0.276 257 P C -0.349 176.983 177.300 0.054 0.000 1.244 257 P CA -0.558 62.565 63.100 0.039 0.000 0.801 257 P CB 1.538 33.108 31.700 -0.216 0.000 1.006 258 L N 2.442 123.575 121.223 -0.151 0.000 2.309 258 L HA 0.453 4.793 4.340 0.000 0.000 0.282 258 L C -0.961 175.749 176.870 -0.268 0.000 1.036 258 L CA -0.733 54.038 54.840 -0.114 0.000 0.806 258 L CB 0.435 42.282 42.059 -0.352 0.000 1.220 258 L HN 0.268 nan 8.230 nan 0.000 0.429 259 Y N 4.889 125.247 120.300 0.097 0.000 2.468 259 Y HA 0.544 5.094 4.550 0.000 0.000 0.342 259 Y C 0.053 175.978 175.900 0.042 0.000 1.021 259 Y CA -0.744 57.394 58.100 0.062 0.000 1.079 259 Y CB 2.014 40.519 38.460 0.074 0.000 1.226 259 Y HN 0.503 nan 8.280 nan 0.000 0.460 260 M N 2.577 122.290 119.600 0.188 0.000 2.197 260 M HA 0.622 5.102 4.480 0.000 0.000 0.301 260 M C -1.822 174.538 176.300 0.100 0.000 0.987 260 M CA -0.130 55.235 55.300 0.108 0.000 0.921 260 M CB 1.552 34.184 32.600 0.053 0.000 1.569 260 M HN 0.655 nan 8.290 nan 0.000 0.431 261 T N 3.476 118.077 114.554 0.077 0.000 2.841 261 T HA 0.896 5.246 4.350 0.000 0.000 0.283 261 T C -0.240 174.483 174.700 0.038 0.000 1.000 261 T CA -0.572 61.559 62.100 0.052 0.000 0.977 261 T CB 1.782 70.674 68.868 0.039 0.000 0.979 261 T HN 0.948 nan 8.240 nan 0.000 0.446 262 G N 1.467 110.283 108.800 0.027 0.000 2.606 262 G HA2 0.607 4.567 3.960 0.000 0.000 0.300 262 G HA3 0.607 4.567 3.960 0.000 0.000 0.300 262 G C -1.765 173.140 174.900 0.008 0.000 1.360 262 G CA -0.833 44.281 45.100 0.023 0.000 0.783 262 G HN 0.594 nan 8.290 nan 0.000 0.484 263 E N -0.855 119.350 120.200 0.008 0.000 2.227 263 E HA 0.647 4.997 4.350 0.000 0.000 0.268 263 E C -0.336 176.238 176.600 -0.043 0.000 0.990 263 E CA -0.709 55.684 56.400 -0.013 0.000 0.856 263 E CB 2.159 31.859 29.700 0.000 0.000 1.159 263 E HN 0.735 nan 8.360 nan 0.000 0.401 264 A N 1.277 124.047 122.820 -0.082 0.000 2.486 264 A HA 0.598 4.918 4.320 0.000 0.000 0.300 264 A C -0.924 176.552 177.584 -0.181 0.000 1.048 264 A CA -0.651 51.300 52.037 -0.144 0.000 0.696 264 A CB 1.900 20.811 19.000 -0.149 0.000 1.278 264 A HN 0.448 nan 8.150 nan 0.000 0.405 265 T N 2.193 116.554 114.554 -0.323 0.000 2.812 265 T HA 0.375 4.725 4.350 0.000 0.000 0.282 265 T C -0.572 174.016 174.700 -0.187 0.000 0.990 265 T CA -0.264 61.651 62.100 -0.309 0.000 0.960 265 T CB 0.696 69.206 68.868 -0.597 0.000 0.948 265 T HN 0.679 nan 8.240 nan 0.000 0.438 266 H N 3.848 122.845 119.070 -0.121 0.000 2.646 266 H HA 0.343 4.899 4.556 0.000 0.000 0.325 266 H C 0.027 175.348 175.328 -0.013 0.000 1.075 266 H CA -0.070 55.941 56.048 -0.063 0.000 1.421 266 H CB 0.651 30.382 29.762 -0.051 0.000 1.461 266 H HN 0.617 nan 8.280 nan 0.000 0.525 267 I N 4.794 124.998 120.570 -0.611 0.000 3.132 267 I HA 0.052 4.223 4.170 0.000 0.000 0.255 267 I C -0.372 175.575 176.117 -0.282 0.000 1.118 267 I CA 0.075 61.216 61.300 -0.265 0.000 1.463 267 I CB 0.348 38.314 38.000 -0.057 0.000 1.356 267 I HN 0.531 nan 8.210 nan 0.000 0.463 268 Y N -1.146 118.845 120.300 -0.514 0.000 2.689 268 Y HA 0.589 5.139 4.550 0.000 0.000 0.333 268 Y C -2.029 173.781 175.900 -0.151 0.000 1.208 268 Y CA -1.676 56.297 58.100 -0.213 0.000 1.055 268 Y CB 0.645 39.060 38.460 -0.076 0.000 1.304 268 Y HN -0.179 nan 8.280 nan 0.000 0.455 269 D N 0.449 120.954 120.400 0.175 0.000 2.248 269 D HA 0.625 5.265 4.640 0.000 0.000 0.246 269 D C -0.488 175.755 176.300 -0.095 0.000 1.027 269 D CA -0.123 53.873 54.000 -0.007 0.000 0.853 269 D CB 2.137 42.968 40.800 0.052 0.000 1.243 269 D HN 1.023 nan 8.370 nan 0.000 0.462 270 G N -1.085 107.337 108.800 -0.629 0.000 2.680 270 G HA2 0.762 4.722 3.960 0.000 0.000 0.290 270 G HA3 0.762 4.722 3.960 0.000 0.000 0.290 270 G C -1.572 172.992 174.900 -0.559 0.000 1.355 270 G CA -0.692 43.956 45.100 -0.752 0.000 0.903 270 G HN 0.375 nan 8.290 nan 0.000 0.474 271 F N -0.048 119.857 119.950 -0.075 0.000 2.574 271 F HA 0.839 5.366 4.527 0.000 0.000 0.313 271 F C -1.283 174.686 175.800 0.282 0.000 1.130 271 F CA -1.091 56.990 58.000 0.135 0.000 0.936 271 F CB 1.465 40.506 39.000 0.068 0.000 1.219 271 F HN 0.693 nan 8.300 nan 0.000 0.445 272 I N 3.013 123.778 120.570 0.324 0.000 2.619 272 I HA 0.736 4.907 4.170 0.000 0.000 0.292 272 I C 0.313 176.535 176.117 0.176 0.000 1.100 272 I CA -0.646 60.808 61.300 0.257 0.000 1.043 272 I CB 2.407 40.570 38.000 0.272 0.000 1.239 272 I HN 1.150 nan 8.210 nan 0.000 0.420 273 T N 6.565 121.195 114.554 0.127 0.000 2.749 273 T HA 0.678 5.028 4.350 0.000 0.000 0.295 273 T C -0.019 174.735 174.700 0.091 0.000 0.936 273 T CA 0.619 62.778 62.100 0.098 0.000 1.060 273 T CB 0.291 69.204 68.868 0.075 0.000 0.904 273 T HN 1.928 nan 8.240 nan 0.000 0.500 274 L N 0.000 121.277 121.223 0.090 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.891 54.840 0.084 0.000 0.813 274 L CB 0.000 42.102 42.059 0.071 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502