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 1ieb_1_D DATA FIRST_RESID 1 DATA SEQUENCE RKGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.200 176.300 -0.166 0.000 0.893 1 R CA 0.000 56.008 56.100 -0.152 0.000 0.921 1 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 2 K N 1.584 121.913 120.400 -0.119 0.000 2.066 2 K HA -0.325 3.995 4.320 0.001 0.000 0.221 2 K C 1.312 177.837 176.600 -0.125 0.000 1.056 2 K CA 2.907 59.126 56.287 -0.114 0.000 0.950 2 K CB -0.256 32.194 32.500 -0.083 0.000 0.726 2 K HN 0.898 nan 8.250 nan 0.000 0.456 3 G N 0.649 109.381 108.800 -0.113 0.000 4.825 3 G HA2 -0.456 3.505 3.960 0.001 0.000 0.224 3 G HA3 -0.456 3.505 3.960 0.001 0.000 0.224 3 G C 0.111 174.960 174.900 -0.085 0.000 1.356 3 G CA 0.562 45.597 45.100 -0.108 0.000 0.966 3 G HN 0.625 nan 8.290 nan 0.000 0.690 4 R N 2.526 123.079 120.500 0.089 0.000 2.466 4 R HA 0.003 4.344 4.340 0.001 0.000 0.272 4 R C -1.992 174.399 176.300 0.151 0.000 0.924 4 R CA 0.486 56.642 56.100 0.094 0.000 1.107 4 R CB -0.521 29.825 30.300 0.077 0.000 0.853 4 R HN 0.325 nan 8.270 nan 0.000 0.430 5 P HA -0.006 nan 4.420 nan 0.000 0.264 5 P C -0.930 176.368 177.300 -0.002 0.000 1.183 5 P CA 0.426 63.476 63.100 -0.084 0.000 0.763 5 P CB 0.239 31.937 31.700 -0.005 0.000 0.807 6 W N 2.153 123.168 121.300 -0.474 0.000 3.062 6 W HA 0.655 5.316 4.660 0.001 0.000 0.336 6 W C -2.244 173.853 176.519 -0.703 0.000 1.224 6 W CA -0.975 56.169 57.345 -0.334 0.000 1.159 6 W CB 0.550 29.899 29.460 -0.184 0.000 1.454 6 W HN 0.136 nan 8.180 nan 0.000 0.569 7 F N 1.902 122.004 119.950 0.254 0.000 2.596 7 F HA 0.604 5.132 4.527 0.001 0.000 0.311 7 F C -0.880 175.091 175.800 0.284 0.000 1.116 7 F CA -0.960 57.107 58.000 0.112 0.000 0.957 7 F CB 2.237 41.330 39.000 0.156 0.000 1.250 7 F HN 0.273 nan 8.300 nan 0.000 0.444 8 L N 2.927 124.390 121.223 0.399 0.000 2.491 8 L HA 0.578 4.919 4.340 0.001 0.000 0.267 8 L C -1.147 176.030 176.870 0.511 0.000 0.971 8 L CA -0.410 54.683 54.840 0.423 0.000 0.857 8 L CB 1.576 43.882 42.059 0.412 0.000 1.226 8 L HN 0.592 nan 8.230 nan 0.000 0.408 9 E N 4.029 124.517 120.200 0.480 0.000 1.963 9 E HA 0.260 4.611 4.350 0.001 0.000 0.274 9 E C -1.969 174.905 176.600 0.456 0.000 1.061 9 E CA -0.123 56.564 56.400 0.479 0.000 0.847 9 E CB 0.435 30.342 29.700 0.345 0.000 1.083 9 E HN 0.459 nan 8.360 nan 0.000 0.402 10 Y N 4.458 124.952 120.300 0.325 0.000 2.409 10 Y HA 0.584 5.135 4.550 0.001 0.000 0.343 10 Y C -1.471 174.596 175.900 0.278 0.000 0.973 10 Y CA -1.910 56.322 58.100 0.219 0.000 1.064 10 Y CB 1.116 39.648 38.460 0.119 0.000 1.207 10 Y HN 0.671 nan 8.280 nan 0.000 0.452 11 C N 7.171 126.494 119.300 0.038 0.000 2.698 11 C HA 0.736 5.196 4.460 0.001 0.000 0.309 11 C C -1.615 173.222 174.990 -0.254 0.000 1.186 11 C CA -0.687 58.248 59.018 -0.139 0.000 1.474 11 C CB 1.107 28.777 27.740 -0.117 0.000 2.020 11 C HN 0.979 nan 8.230 nan 0.000 0.474 12 K N 2.773 123.051 120.400 -0.203 0.000 2.267 12 K HA 0.696 5.017 4.320 0.001 0.000 0.246 12 K C -0.949 175.609 176.600 -0.070 0.000 0.954 12 K CA -0.408 55.811 56.287 -0.113 0.000 0.824 12 K CB 2.186 34.647 32.500 -0.064 0.000 1.167 12 K HN 0.653 nan 8.250 nan 0.000 0.431 13 S N 1.931 117.614 115.700 -0.029 0.000 2.620 13 S HA 0.145 4.616 4.470 0.001 0.000 0.244 13 S C -1.198 173.409 174.600 0.012 0.000 1.192 13 S CA -0.799 57.392 58.200 -0.014 0.000 1.148 13 S CB 0.799 63.984 63.200 -0.024 0.000 1.106 13 S HN 0.432 nan 8.310 nan 0.000 0.474 14 E N 1.465 121.690 120.200 0.042 0.000 2.130 14 E HA 0.240 4.591 4.350 0.001 0.000 0.284 14 E C -0.767 175.806 176.600 -0.046 0.000 1.018 14 E CA -0.396 55.994 56.400 -0.016 0.000 0.817 14 E CB 0.761 30.544 29.700 0.140 0.000 1.078 14 E HN 0.411 nan 8.360 nan 0.000 0.396 15 c N 4.355 122.854 118.600 -0.170 0.000 2.281 15 c HA 0.182 4.752 4.570 0.001 0.000 0.336 15 c C 0.134 173.884 174.090 -0.566 0.000 1.217 15 c CA -0.561 55.599 56.329 -0.283 0.000 1.730 15 c CB -0.883 41.521 42.510 -0.176 0.000 2.338 15 c HN 0.655 nan 8.230 nan 0.000 0.521 16 H N 3.325 122.081 119.070 -0.523 0.000 2.597 16 H HA 0.274 4.830 4.556 0.001 0.000 0.303 16 H C -0.831 174.055 175.328 -0.737 0.000 1.057 16 H CA -0.036 55.699 56.048 -0.521 0.000 1.261 16 H CB 0.711 30.230 29.762 -0.405 0.000 1.397 16 H HN 0.529 nan 8.280 nan 0.000 0.461 17 F N 2.680 122.515 119.950 -0.192 0.000 2.371 17 F HA 0.125 4.652 4.527 0.001 0.000 0.363 17 F C 0.592 176.239 175.800 -0.254 0.000 1.122 17 F CA -0.640 57.241 58.000 -0.199 0.000 1.129 17 F CB 0.456 39.361 39.000 -0.159 0.000 1.173 17 F HN 0.529 nan 8.300 nan 0.000 0.489 18 Y N 0.876 121.258 120.300 0.138 0.000 2.286 18 Y HA -0.030 4.521 4.550 0.001 0.000 0.293 18 Y C 0.963 176.917 175.900 0.091 0.000 1.124 18 Y CA 0.587 58.745 58.100 0.096 0.000 1.178 18 Y CB 0.082 38.570 38.460 0.048 0.000 1.010 18 Y HN 0.508 nan 8.280 nan 0.000 0.536 19 N N -0.444 118.378 118.700 0.205 0.000 2.793 19 N HA 0.369 5.110 4.740 0.001 0.000 0.251 19 N C -0.137 175.402 175.510 0.049 0.000 1.308 19 N CA 0.606 53.730 53.050 0.123 0.000 0.781 19 N CB 0.399 38.952 38.487 0.111 0.000 1.439 19 N HN 0.370 nan 8.380 nan 0.000 0.562 20 G N 1.542 110.327 108.800 -0.025 0.000 2.564 20 G HA2 -0.359 3.601 3.960 0.001 0.000 0.273 20 G HA3 -0.359 3.601 3.960 0.001 0.000 0.273 20 G C 0.763 175.397 174.900 -0.443 0.000 1.242 20 G CA 0.653 45.593 45.100 -0.267 0.000 0.951 20 G HN 0.896 nan 8.290 nan 0.000 0.564 21 T N -1.117 113.216 114.554 -0.367 0.000 3.107 21 T HA 0.250 4.601 4.350 0.001 0.000 0.249 21 T C 1.881 176.588 174.700 0.012 0.000 1.096 21 T CA 1.395 63.397 62.100 -0.164 0.000 1.012 21 T CB 0.356 69.138 68.868 -0.144 0.000 0.977 21 T HN 0.536 nan 8.240 nan 0.000 0.527 22 Q N 2.561 122.370 119.800 0.015 0.000 1.891 22 Q HA -0.066 4.274 4.340 0.001 0.000 0.214 22 Q C 1.319 177.360 176.000 0.067 0.000 0.995 22 Q CA 1.510 57.338 55.803 0.042 0.000 0.866 22 Q CB -0.166 28.598 28.738 0.043 0.000 0.931 22 Q HN 0.756 nan 8.270 nan 0.000 0.422 23 R N -0.098 120.463 120.500 0.103 0.000 2.387 23 R HA 0.594 4.935 4.340 0.001 0.000 0.314 23 R C -1.191 175.210 176.300 0.168 0.000 0.958 23 R CA -0.339 55.834 56.100 0.123 0.000 0.846 23 R CB 1.358 31.725 30.300 0.111 0.000 1.147 23 R HN -0.122 nan 8.270 nan 0.000 0.447 24 V N 3.603 123.565 119.914 0.080 0.000 2.735 24 V HA 0.543 4.664 4.120 0.001 0.000 0.310 24 V C -0.445 175.637 176.094 -0.020 0.000 1.061 24 V CA -0.940 61.316 62.300 -0.074 0.000 0.913 24 V CB 1.925 33.637 31.823 -0.184 0.000 1.005 24 V HN 0.796 nan 8.190 nan 0.000 0.428 25 R N 3.531 124.001 120.500 -0.049 0.000 2.439 25 R HA 0.592 4.932 4.340 0.001 0.000 0.310 25 R C -1.757 174.544 176.300 0.003 0.000 0.955 25 R CA -0.690 55.421 56.100 0.018 0.000 0.853 25 R CB 1.625 31.977 30.300 0.087 0.000 1.171 25 R HN 0.638 nan 8.270 nan 0.000 0.449 26 L N 5.146 126.386 121.223 0.028 0.000 2.292 26 L HA 0.395 4.735 4.340 0.001 0.000 0.284 26 L C -1.218 175.720 176.870 0.113 0.000 1.065 26 L CA -0.402 54.482 54.840 0.074 0.000 0.806 26 L CB 1.253 43.371 42.059 0.099 0.000 1.175 26 L HN 0.626 nan 8.230 nan 0.000 0.431 27 L N 6.626 127.931 121.223 0.137 0.000 2.490 27 L HA 0.451 4.792 4.340 0.001 0.000 0.256 27 L C -1.110 175.831 176.870 0.119 0.000 1.089 27 L CA -0.202 54.701 54.840 0.105 0.000 0.916 27 L CB 1.293 43.387 42.059 0.059 0.000 1.188 27 L HN 0.331 nan 8.230 nan 0.000 0.476 28 V N 4.189 124.182 119.914 0.132 0.000 2.614 28 V HA 0.464 4.585 4.120 0.001 0.000 0.291 28 V C 0.329 176.484 176.094 0.101 0.000 1.049 28 V CA -0.274 62.062 62.300 0.060 0.000 1.038 28 V CB 1.133 32.982 31.823 0.042 0.000 0.980 28 V HN 0.607 nan 8.190 nan 0.000 0.481 29 R N 3.702 124.222 120.500 0.034 0.000 2.473 29 R HA 0.433 4.774 4.340 0.001 0.000 0.303 29 R C -1.753 174.611 176.300 0.107 0.000 1.002 29 R CA -0.576 55.581 56.100 0.096 0.000 0.884 29 R CB 1.390 31.781 30.300 0.151 0.000 1.173 29 R HN 0.618 nan 8.270 nan 0.000 0.464 30 Y N 3.130 123.505 120.300 0.125 0.000 2.350 30 Y HA 0.317 4.868 4.550 0.001 0.000 0.340 30 Y C -0.015 175.956 175.900 0.118 0.000 1.006 30 Y CA -0.183 58.055 58.100 0.229 0.000 1.166 30 Y CB 0.533 39.175 38.460 0.304 0.000 1.168 30 Y HN 0.369 nan 8.280 nan 0.000 0.502 31 F N 2.062 122.155 119.950 0.237 0.000 2.557 31 F HA 0.525 5.053 4.527 0.001 0.000 0.336 31 F C -0.810 175.230 175.800 0.400 0.000 1.058 31 F CA -1.659 56.498 58.000 0.262 0.000 0.988 31 F CB 1.257 40.384 39.000 0.211 0.000 1.275 31 F HN 0.276 nan 8.300 nan 0.000 0.488 32 Y N 1.966 122.522 120.300 0.426 0.000 2.358 32 Y HA 0.313 4.864 4.550 0.001 0.000 0.324 32 Y C 0.033 176.093 175.900 0.267 0.000 1.123 32 Y CA -1.474 56.811 58.100 0.309 0.000 1.067 32 Y CB 0.473 39.053 38.460 0.199 0.000 1.230 32 Y HN 0.713 nan 8.280 nan 0.000 0.429 33 N N 2.272 120.812 118.700 -0.266 0.000 1.276 33 N HA -0.354 4.387 4.740 0.001 0.000 0.137 33 N C 0.565 176.197 175.510 0.204 0.000 0.642 33 N CA 2.517 55.421 53.050 -0.245 0.000 0.986 33 N CB -0.929 36.952 38.487 -1.011 0.000 1.277 33 N HN 0.777 nan 8.380 nan 0.000 0.495 34 L N 1.613 122.894 121.223 0.098 0.000 2.645 34 L HA 0.134 4.474 4.340 0.001 0.000 0.235 34 L C 0.176 177.178 176.870 0.219 0.000 1.150 34 L CA 0.286 55.258 54.840 0.221 0.000 0.911 34 L CB -0.715 41.449 42.059 0.174 0.000 1.077 34 L HN 0.467 nan 8.230 nan 0.000 0.438 35 E N -1.226 119.121 120.200 0.244 0.000 2.352 35 E HA 0.242 4.593 4.350 0.001 0.000 0.280 35 E C -0.999 175.718 176.600 0.194 0.000 0.930 35 E CA -0.840 55.697 56.400 0.229 0.000 0.765 35 E CB 1.237 31.011 29.700 0.124 0.000 1.219 35 E HN 0.018 nan 8.360 nan 0.000 0.434 36 E N 1.749 121.932 120.200 -0.029 0.000 2.376 36 E HA -0.003 4.348 4.350 0.001 0.000 0.266 36 E C -0.113 176.379 176.600 -0.181 0.000 1.009 36 E CA 0.395 56.449 56.400 -0.576 0.000 0.902 36 E CB 0.446 29.670 29.700 -0.793 0.000 0.972 36 E HN 0.669 nan 8.360 nan 0.000 0.439 37 N N 4.049 122.697 118.700 -0.087 0.000 2.166 37 N HA 0.161 4.901 4.740 0.001 0.000 0.213 37 N C -0.697 174.832 175.510 0.030 0.000 1.222 37 N CA -0.377 52.682 53.050 0.015 0.000 0.900 37 N CB 0.574 39.115 38.487 0.089 0.000 1.055 37 N HN 0.310 nan 8.380 nan 0.000 0.515 38 L N -0.357 120.904 121.223 0.062 0.000 2.710 38 L HA 0.658 4.998 4.340 0.001 0.000 0.260 38 L C -1.893 175.124 176.870 0.245 0.000 0.993 38 L CA -0.661 54.266 54.840 0.145 0.000 0.877 38 L CB 1.615 43.758 42.059 0.140 0.000 1.461 38 L HN 0.367 nan 8.230 nan 0.000 0.413 39 R N 1.871 122.541 120.500 0.283 0.000 2.716 39 R HA 0.671 5.012 4.340 0.001 0.000 0.271 39 R C -2.108 174.301 176.300 0.181 0.000 1.028 39 R CA -0.767 55.501 56.100 0.279 0.000 0.883 39 R CB 1.173 31.528 30.300 0.092 0.000 1.250 39 R HN 0.552 nan 8.270 nan 0.000 0.465 40 F N 2.080 121.981 119.950 -0.082 0.000 2.513 40 F HA 0.368 4.896 4.527 0.001 0.000 0.358 40 F C -1.203 174.456 175.800 -0.236 0.000 1.118 40 F CA -0.783 56.968 58.000 -0.414 0.000 1.037 40 F CB 1.506 40.020 39.000 -0.810 0.000 1.276 40 F HN 0.637 nan 8.300 nan 0.000 0.446 41 D N 3.371 123.420 120.400 -0.586 0.000 2.274 41 D HA 0.093 4.734 4.640 0.001 0.000 0.239 41 D C 1.116 177.085 176.300 -0.552 0.000 1.104 41 D CA 0.291 54.059 54.000 -0.388 0.000 0.840 41 D CB 2.065 42.700 40.800 -0.275 0.000 1.100 41 D HN 0.591 nan 8.370 nan 0.000 0.477 42 S N 3.494 119.041 115.700 -0.256 0.000 2.374 42 S HA -0.225 4.246 4.470 0.001 0.000 0.227 42 S C 1.073 175.559 174.600 -0.190 0.000 1.037 42 S CA 1.598 59.711 58.200 -0.145 0.000 1.024 42 S CB -0.079 63.125 63.200 0.007 0.000 0.861 42 S HN 0.540 nan 8.310 nan 0.000 0.456 43 D N 0.514 120.816 120.400 -0.164 0.000 2.221 43 D HA -0.047 4.593 4.640 0.001 0.000 0.204 43 D C 1.997 178.196 176.300 -0.169 0.000 0.982 43 D CA 1.018 54.936 54.000 -0.137 0.000 0.857 43 D CB -0.358 40.375 40.800 -0.111 0.000 0.934 43 D HN 0.406 nan 8.370 nan 0.000 0.475 44 V N -0.611 119.153 119.914 -0.251 0.000 2.426 44 V HA 0.191 4.311 4.120 0.001 0.000 0.242 44 V C 2.052 177.989 176.094 -0.262 0.000 1.036 44 V CA 1.506 63.663 62.300 -0.238 0.000 1.044 44 V CB 0.042 31.711 31.823 -0.256 0.000 0.688 44 V HN 0.400 nan 8.190 nan 0.000 0.462 45 G N -0.033 108.505 108.800 -0.436 0.000 2.238 45 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 45 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 45 G C 0.039 174.725 174.900 -0.357 0.000 0.996 45 G CA 0.178 45.074 45.100 -0.340 0.000 0.632 45 G HN 0.536 nan 8.290 nan 0.000 0.503 46 E N -0.816 119.118 120.200 -0.443 0.000 2.433 46 E HA 0.673 5.023 4.350 0.001 0.000 0.273 46 E C -0.784 175.640 176.600 -0.293 0.000 0.950 46 E CA -1.209 55.087 56.400 -0.174 0.000 0.796 46 E CB 1.269 30.974 29.700 0.008 0.000 1.330 46 E HN 0.022 nan 8.360 nan 0.000 0.455 47 F N 1.057 121.059 119.950 0.087 0.000 2.490 47 F HA 0.259 4.787 4.527 0.001 0.000 0.336 47 F C 0.779 176.596 175.800 0.029 0.000 1.178 47 F CA 0.261 58.343 58.000 0.136 0.000 1.301 47 F CB 0.478 39.626 39.000 0.247 0.000 1.175 47 F HN 0.016 nan 8.300 nan 0.000 0.593 48 R N 0.773 121.383 120.500 0.183 0.000 2.651 48 R HA 0.571 4.912 4.340 0.001 0.000 0.278 48 R C -1.101 175.257 176.300 0.097 0.000 1.010 48 R CA -1.299 54.853 56.100 0.086 0.000 0.896 48 R CB 1.662 31.962 30.300 0.000 0.000 1.211 48 R HN 0.664 nan 8.270 nan 0.000 0.456 49 A N 1.806 124.659 122.820 0.055 0.000 2.401 49 A HA 0.348 4.669 4.320 0.001 0.000 0.259 49 A C 0.826 178.422 177.584 0.021 0.000 1.103 49 A CA -0.314 51.743 52.037 0.033 0.000 0.789 49 A CB 0.496 19.500 19.000 0.008 0.000 1.035 49 A HN 0.450 nan 8.150 nan 0.000 0.491 50 V N 1.783 121.706 119.914 0.015 0.000 3.431 50 V HA 0.121 4.241 4.120 0.001 0.000 0.253 50 V C 1.071 177.164 176.094 -0.002 0.000 1.184 50 V CA 1.660 63.958 62.300 -0.004 0.000 1.104 50 V CB -0.612 31.193 31.823 -0.030 0.000 0.799 50 V HN 1.103 nan 8.190 nan 0.000 0.462 51 T N -4.625 109.932 114.554 0.006 0.000 2.792 51 T HA 0.350 4.701 4.350 0.001 0.000 0.303 51 T C 0.368 175.071 174.700 0.005 0.000 1.310 51 T CA -0.561 61.545 62.100 0.010 0.000 1.007 51 T CB 2.060 70.942 68.868 0.023 0.000 1.335 51 T HN -0.115 nan 8.240 nan 0.000 0.504 52 E N 0.005 120.207 120.200 0.003 0.000 2.153 52 E HA -0.057 4.293 4.350 0.001 0.000 0.194 52 E C 1.873 178.461 176.600 -0.019 0.000 0.988 52 E CA 0.662 57.057 56.400 -0.008 0.000 0.811 52 E CB -0.392 29.304 29.700 -0.007 0.000 0.746 52 E HN 0.537 nan 8.360 nan 0.000 0.466 53 L N 0.502 121.723 121.223 -0.004 0.000 2.127 53 L HA -0.080 4.260 4.340 0.001 0.000 0.211 53 L C 1.980 178.817 176.870 -0.056 0.000 1.089 53 L CA 1.971 56.802 54.840 -0.015 0.000 0.757 53 L CB -0.500 41.585 42.059 0.042 0.000 0.899 53 L HN 0.152 nan 8.230 nan 0.000 0.434 54 G N -2.088 106.686 108.800 -0.042 0.000 2.939 54 G HA2 -0.081 3.880 3.960 0.001 0.000 0.210 54 G HA3 -0.081 3.880 3.960 0.001 0.000 0.210 54 G C 1.657 176.489 174.900 -0.113 0.000 1.160 54 G CA 0.154 45.204 45.100 -0.083 0.000 0.770 54 G HN 0.289 nan 8.290 nan 0.000 0.543 55 R N 0.904 121.357 120.500 -0.079 0.000 2.105 55 R HA -0.063 4.277 4.340 0.001 0.000 0.239 55 R C -0.441 175.786 176.300 -0.122 0.000 1.135 55 R CA 1.306 57.361 56.100 -0.075 0.000 0.967 55 R CB -0.632 29.640 30.300 -0.046 0.000 0.861 55 R HN 0.242 nan 8.270 nan 0.000 0.442 56 P HA -0.104 nan 4.420 nan 0.000 0.219 56 P C 0.163 177.289 177.300 -0.290 0.000 1.146 56 P CA 1.209 64.199 63.100 -0.184 0.000 0.808 56 P CB 0.026 31.616 31.700 -0.184 0.000 0.779 57 D N -0.734 119.429 120.400 -0.396 0.000 2.106 57 D HA -0.036 4.604 4.640 0.001 0.000 0.203 57 D C 2.102 178.084 176.300 -0.530 0.000 0.977 57 D CA 1.322 54.884 54.000 -0.730 0.000 0.844 57 D CB -0.965 39.231 40.800 -1.006 0.000 1.002 57 D HN -0.037 nan 8.370 nan 0.000 0.461 58 A N 1.673 124.345 122.820 -0.247 0.000 1.896 58 A HA -0.294 4.027 4.320 0.001 0.000 0.220 58 A C 2.024 179.610 177.584 0.004 0.000 1.206 58 A CA 2.151 54.190 52.037 0.004 0.000 0.647 58 A CB -0.881 18.169 19.000 0.083 0.000 0.828 58 A HN 0.298 nan 8.150 nan 0.000 0.455 59 E N -0.942 119.228 120.200 -0.050 0.000 2.153 59 E HA -0.210 4.140 4.350 0.001 0.000 0.194 59 E C 1.959 178.537 176.600 -0.037 0.000 0.988 59 E CA 1.153 57.537 56.400 -0.026 0.000 0.811 59 E CB -0.234 29.441 29.700 -0.042 0.000 0.746 59 E HN 0.735 nan 8.360 nan 0.000 0.466 60 N N 0.297 118.921 118.700 -0.127 0.000 2.124 60 N HA -0.146 4.595 4.740 0.001 0.000 0.188 60 N C 1.431 176.965 175.510 0.041 0.000 1.045 60 N CA 1.103 54.087 53.050 -0.109 0.000 0.846 60 N CB -0.186 38.144 38.487 -0.262 0.000 1.020 60 N HN 0.119 nan 8.380 nan 0.000 0.432 61 W N 1.385 122.608 121.300 -0.128 0.000 2.305 61 W HA -0.068 4.592 4.660 0.001 0.000 0.308 61 W C 1.883 178.404 176.519 0.003 0.000 1.226 61 W CA 0.849 58.132 57.345 -0.103 0.000 1.253 61 W CB -1.460 27.615 29.460 -0.642 0.000 1.146 61 W HN 0.244 nan 8.180 nan 0.000 0.507 62 N N -0.119 118.732 118.700 0.251 0.000 2.443 62 N HA -0.129 4.612 4.740 0.001 0.000 0.184 62 N C 1.751 177.367 175.510 0.177 0.000 1.037 62 N CA 1.671 54.874 53.050 0.256 0.000 0.896 62 N CB -0.439 38.181 38.487 0.222 0.000 0.959 62 N HN 0.164 nan 8.380 nan 0.000 0.442 63 S N -1.086 114.702 115.700 0.147 0.000 2.524 63 S HA 0.109 4.580 4.470 0.001 0.000 0.216 63 S C 0.577 175.251 174.600 0.124 0.000 0.987 63 S CA -0.165 58.100 58.200 0.108 0.000 0.909 63 S CB 0.060 63.300 63.200 0.067 0.000 0.781 63 S HN 0.175 nan 8.310 nan 0.000 0.521 64 Q N 2.795 122.705 119.800 0.182 0.000 2.441 64 Q HA 0.261 4.602 4.340 0.001 0.000 0.234 64 Q C -1.743 174.375 176.000 0.197 0.000 1.078 64 Q CA -2.258 53.660 55.803 0.191 0.000 0.907 64 Q CB 1.110 30.007 28.738 0.266 0.000 1.269 64 Q HN 0.334 nan 8.270 nan 0.000 0.502 65 P HA -0.211 nan 4.420 nan 0.000 0.217 65 P C 0.476 177.852 177.300 0.128 0.000 1.150 65 P CA 1.250 64.422 63.100 0.120 0.000 0.832 65 P CB 0.457 32.209 31.700 0.086 0.000 0.787 66 E N -0.622 119.655 120.200 0.129 0.000 2.118 66 E HA -0.184 4.167 4.350 0.001 0.000 0.195 66 E C 1.934 178.646 176.600 0.187 0.000 0.992 66 E CA 0.876 57.348 56.400 0.121 0.000 0.804 66 E CB -1.053 28.703 29.700 0.092 0.000 0.741 66 E HN 0.276 nan 8.360 nan 0.000 0.458 67 F N 1.429 121.391 119.950 0.019 0.000 2.113 67 F HA -0.098 4.429 4.527 0.001 0.000 0.297 67 F C 2.106 177.914 175.800 0.014 0.000 1.103 67 F CA 0.574 58.566 58.000 -0.013 0.000 1.248 67 F CB -0.595 38.382 39.000 -0.038 0.000 0.999 67 F HN -0.063 nan 8.300 nan 0.000 0.475 68 L N 0.523 121.772 121.223 0.044 0.000 2.187 68 L HA -0.197 4.144 4.340 0.001 0.000 0.213 68 L C 2.260 179.125 176.870 -0.008 0.000 1.100 68 L CA 1.643 56.472 54.840 -0.018 0.000 0.765 68 L CB -1.152 40.977 42.059 0.117 0.000 0.904 68 L HN 0.093 nan 8.230 nan 0.000 0.437 69 E N -1.200 119.023 120.200 0.038 0.000 2.158 69 E HA -0.183 4.168 4.350 0.001 0.000 0.191 69 E C 2.113 178.719 176.600 0.010 0.000 0.982 69 E CA 0.697 57.117 56.400 0.034 0.000 0.823 69 E CB -0.020 29.709 29.700 0.049 0.000 0.766 69 E HN 0.561 nan 8.360 nan 0.000 0.468 70 Q N 0.457 120.276 119.800 0.032 0.000 1.993 70 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 70 Q C 1.519 177.480 176.000 -0.064 0.000 0.984 70 Q CA 1.538 57.361 55.803 0.034 0.000 0.837 70 Q CB -0.013 28.820 28.738 0.158 0.000 0.902 70 Q HN -0.043 nan 8.270 nan 0.000 0.423 71 K N 0.720 120.986 120.400 -0.222 0.000 2.074 71 K HA -0.193 4.128 4.320 0.001 0.000 0.209 71 K C 2.101 178.534 176.600 -0.278 0.000 1.048 71 K CA 1.635 57.638 56.287 -0.473 0.000 0.926 71 K CB -0.554 31.175 32.500 -1.285 0.000 0.713 71 K HN 0.304 nan 8.250 nan 0.000 0.444 72 R N 0.542 120.959 120.500 -0.139 0.000 2.105 72 R HA -0.092 4.249 4.340 0.001 0.000 0.239 72 R C 2.051 178.354 176.300 0.004 0.000 1.135 72 R CA 1.507 57.612 56.100 0.009 0.000 0.967 72 R CB -0.181 30.145 30.300 0.043 0.000 0.861 72 R HN 0.234 nan 8.270 nan 0.000 0.442 73 A N 0.320 123.133 122.820 -0.011 0.000 2.067 73 A HA -0.058 4.263 4.320 0.001 0.000 0.217 73 A C 1.604 179.188 177.584 0.000 0.000 1.156 73 A CA 0.828 52.867 52.037 0.002 0.000 0.683 73 A CB -0.134 18.869 19.000 0.005 0.000 0.808 73 A HN 0.443 nan 8.150 nan 0.000 0.455 74 E N -0.226 119.962 120.200 -0.020 0.000 2.268 74 E HA -0.087 4.264 4.350 0.001 0.000 0.195 74 E C 1.621 178.229 176.600 0.013 0.000 0.995 74 E CA 0.829 57.222 56.400 -0.013 0.000 0.836 74 E CB -0.208 29.466 29.700 -0.042 0.000 0.763 74 E HN 0.360 nan 8.360 nan 0.000 0.491 75 V N 2.040 121.963 119.914 0.014 0.000 2.568 75 V HA -0.250 3.870 4.120 0.001 0.000 0.253 75 V C 1.358 177.487 176.094 0.057 0.000 1.072 75 V CA 1.890 64.205 62.300 0.025 0.000 1.084 75 V CB -0.269 31.568 31.823 0.024 0.000 0.676 75 V HN 0.256 nan 8.190 nan 0.000 0.469 76 D N -0.783 119.649 120.400 0.055 0.000 2.414 76 D HA -0.037 4.604 4.640 0.001 0.000 0.237 76 D C 2.249 178.601 176.300 0.086 0.000 0.975 76 D CA 1.616 55.660 54.000 0.074 0.000 0.917 76 D CB -0.633 40.200 40.800 0.056 0.000 1.061 76 D HN 0.569 nan 8.370 nan 0.000 0.480 77 T N -1.148 113.432 114.554 0.043 0.000 3.155 77 T HA 0.038 4.388 4.350 0.001 0.000 0.264 77 T C 1.638 176.337 174.700 -0.002 0.000 1.160 77 T CA 0.621 62.722 62.100 0.001 0.000 1.075 77 T CB 0.033 68.874 68.868 -0.045 0.000 0.921 77 T HN -0.035 nan 8.240 nan 0.000 0.533 78 V N -0.929 119.029 119.914 0.073 0.000 3.658 78 V HA 0.081 4.202 4.120 0.001 0.000 0.197 78 V C 2.707 178.919 176.094 0.196 0.000 1.295 78 V CA 0.084 62.449 62.300 0.108 0.000 1.298 78 V CB -0.582 31.280 31.823 0.065 0.000 1.347 78 V HN 0.449 nan 8.190 nan 0.000 0.548 79 c N 1.221 119.930 118.600 0.181 0.000 2.388 79 c HA -0.170 4.400 4.570 0.001 0.000 0.277 79 c C 2.933 177.312 174.090 0.482 0.000 1.210 79 c CA 1.569 58.077 56.329 0.298 0.000 1.743 79 c CB -1.187 41.363 42.510 0.066 0.000 2.047 79 c HN 0.484 nan 8.230 nan 0.000 0.458 80 R N -0.343 120.355 120.500 0.330 0.000 2.066 80 R HA -0.120 4.221 4.340 0.001 0.000 0.232 80 R C 2.144 178.564 176.300 0.200 0.000 1.131 80 R CA 1.807 58.073 56.100 0.277 0.000 0.955 80 R CB -0.939 29.470 30.300 0.182 0.000 0.851 80 R HN 0.736 nan 8.270 nan 0.000 0.432 81 H N 1.466 120.586 119.070 0.082 0.000 2.321 81 H HA -0.146 4.411 4.556 0.001 0.000 0.295 81 H C 1.683 176.986 175.328 -0.042 0.000 1.102 81 H CA 2.328 58.389 56.048 0.023 0.000 1.266 81 H CB 0.008 29.778 29.762 0.013 0.000 1.363 81 H HN 0.126 nan 8.280 nan 0.000 0.492 82 N N -0.595 118.121 118.700 0.028 0.000 2.171 82 N HA -0.160 4.581 4.740 0.001 0.000 0.184 82 N C 1.717 176.959 175.510 -0.447 0.000 1.021 82 N CA 1.245 54.103 53.050 -0.321 0.000 0.854 82 N CB -0.933 37.424 38.487 -0.216 0.000 0.994 82 N HN 0.451 nan 8.380 nan 0.000 0.426 83 Y N 2.008 122.170 120.300 -0.229 0.000 2.114 83 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 83 Y C 2.272 178.019 175.900 -0.254 0.000 1.165 83 Y CA 1.902 59.825 58.100 -0.295 0.000 1.148 83 Y CB -0.248 37.846 38.460 -0.610 0.000 0.972 83 Y HN -0.005 nan 8.280 nan 0.000 0.504 84 E N 0.383 120.600 120.200 0.028 0.000 2.086 84 E HA -0.241 4.110 4.350 0.001 0.000 0.200 84 E C 2.158 178.681 176.600 -0.128 0.000 1.012 84 E CA 2.075 58.462 56.400 -0.021 0.000 0.812 84 E CB -0.500 29.168 29.700 -0.054 0.000 0.743 84 E HN 0.640 nan 8.360 nan 0.000 0.453 85 I N -0.449 119.969 120.570 -0.253 0.000 2.113 85 I HA -0.249 3.922 4.170 0.001 0.000 0.238 85 I C 1.571 177.706 176.117 0.029 0.000 1.070 85 I CA 0.883 62.070 61.300 -0.188 0.000 1.332 85 I CB -0.268 37.496 38.000 -0.392 0.000 1.044 85 I HN 0.095 nan 8.210 nan 0.000 0.402 86 F N 0.605 120.501 119.950 -0.089 0.000 2.641 86 F HA -0.160 4.368 4.527 0.001 0.000 0.298 86 F C 1.945 177.480 175.800 -0.442 0.000 1.146 86 F CA 0.706 58.466 58.000 -0.400 0.000 1.464 86 F CB -1.149 37.578 39.000 -0.456 0.000 1.101 86 F HN 0.146 nan 8.300 nan 0.000 0.585 87 D N -0.333 119.936 120.400 -0.219 0.000 2.363 87 D HA -0.079 4.561 4.640 0.001 0.000 0.220 87 D C 1.540 177.821 176.300 -0.033 0.000 0.994 87 D CA 0.638 54.499 54.000 -0.231 0.000 0.890 87 D CB -0.197 40.492 40.800 -0.184 0.000 0.906 87 D HN 0.099 nan 8.370 nan 0.000 0.530 88 N N -0.739 118.025 118.700 0.107 0.000 2.325 88 N HA 0.030 4.771 4.740 0.001 0.000 0.182 88 N C 0.625 176.318 175.510 0.305 0.000 1.088 88 N CA 0.363 53.522 53.050 0.182 0.000 0.879 88 N CB 0.481 39.054 38.487 0.143 0.000 0.983 88 N HN 0.360 nan 8.380 nan 0.000 0.471 89 F N -2.228 117.705 119.950 -0.029 0.000 2.533 89 F HA 0.380 4.907 4.527 0.001 0.000 0.313 89 F C 1.596 177.356 175.800 -0.068 0.000 0.834 89 F CA -0.385 57.582 58.000 -0.055 0.000 1.061 89 F CB -0.282 38.670 39.000 -0.080 0.000 0.915 89 F HN -0.265 nan 8.300 nan 0.000 0.693 90 L N 1.006 121.887 121.223 -0.570 0.000 1.993 90 L HA -0.063 4.278 4.340 0.001 0.000 0.206 90 L C 2.514 179.332 176.870 -0.088 0.000 1.074 90 L CA 1.434 56.028 54.840 -0.410 0.000 0.746 90 L CB -0.692 41.013 42.059 -0.589 0.000 0.896 90 L HN 0.064 nan 8.230 nan 0.000 0.435 91 V N 0.684 120.510 119.914 -0.146 0.000 2.231 91 V HA -0.219 3.901 4.120 0.001 0.000 0.250 91 V C -0.125 175.992 176.094 0.039 0.000 1.058 91 V CA 2.431 64.690 62.300 -0.067 0.000 1.022 91 V CB -2.083 29.632 31.823 -0.181 0.000 0.640 91 V HN 0.440 nan 8.190 nan 0.000 0.445 92 P HA -0.146 nan 4.420 nan 0.000 0.226 92 P C 0.742 178.113 177.300 0.118 0.000 1.153 92 P CA 0.502 63.645 63.100 0.071 0.000 0.777 92 P CB -0.251 31.481 31.700 0.054 0.000 0.794 93 R N 1.543 122.121 120.500 0.131 0.000 2.481 93 R HA -0.058 4.283 4.340 0.001 0.000 0.291 93 R C -0.211 176.266 176.300 0.296 0.000 0.934 93 R CA 0.649 56.841 56.100 0.153 0.000 1.116 93 R CB 0.144 30.476 30.300 0.054 0.000 0.895 93 R HN -0.008 nan 8.270 nan 0.000 0.410 94 R N 3.163 123.804 120.500 0.234 0.000 2.771 94 R HA 0.551 4.892 4.340 0.001 0.000 0.274 94 R C -1.456 174.992 176.300 0.248 0.000 0.987 94 R CA -1.022 55.257 56.100 0.298 0.000 0.908 94 R CB 2.394 32.824 30.300 0.216 0.000 1.213 94 R HN 0.406 nan 8.270 nan 0.000 0.468 95 V N 2.033 122.125 119.914 0.295 0.000 2.663 95 V HA 0.144 4.265 4.120 0.001 0.000 0.286 95 V C -0.516 175.677 176.094 0.165 0.000 1.085 95 V CA -0.854 61.563 62.300 0.196 0.000 0.916 95 V CB 2.021 33.960 31.823 0.194 0.000 1.039 95 V HN 0.667 nan 8.190 nan 0.000 0.453 96 E N 6.401 126.665 120.200 0.108 0.000 2.413 96 E HA 0.162 4.513 4.350 0.001 0.000 0.263 96 E C -2.280 174.328 176.600 0.013 0.000 1.015 96 E CA -1.033 55.393 56.400 0.043 0.000 0.916 96 E CB 0.685 30.414 29.700 0.048 0.000 0.947 96 E HN 0.434 nan 8.360 nan 0.000 0.440 97 P HA 0.021 nan 4.420 nan 0.000 0.287 97 P C -0.821 176.461 177.300 -0.031 0.000 1.294 97 P CA -0.371 62.695 63.100 -0.057 0.000 0.776 97 P CB 0.884 32.365 31.700 -0.364 0.000 0.889 98 T N 3.736 118.308 114.554 0.030 0.000 2.750 98 T HA 0.144 4.494 4.350 0.001 0.000 0.286 98 T C 0.519 175.224 174.700 0.008 0.000 0.911 98 T CA 0.146 62.260 62.100 0.024 0.000 1.130 98 T CB -0.359 68.537 68.868 0.046 0.000 0.873 98 T HN 0.116 nan 8.240 nan 0.000 0.536 99 V N 5.149 125.053 119.914 -0.017 0.000 2.432 99 V HA 0.443 4.564 4.120 0.001 0.000 0.275 99 V C 0.645 176.744 176.094 0.008 0.000 1.043 99 V CA -0.509 61.770 62.300 -0.034 0.000 0.925 99 V CB 1.396 33.173 31.823 -0.075 0.000 0.985 99 V HN 0.820 nan 8.190 nan 0.000 0.466 100 T N 3.895 118.468 114.554 0.032 0.000 2.900 100 T HA 0.703 5.053 4.350 0.001 0.000 0.295 100 T C -0.704 174.071 174.700 0.125 0.000 1.044 100 T CA -0.420 61.745 62.100 0.109 0.000 0.995 100 T CB 2.089 71.054 68.868 0.162 0.000 1.072 100 T HN 0.374 nan 8.240 nan 0.000 0.473 101 V N 3.282 123.310 119.914 0.190 0.000 2.962 101 V HA 0.890 5.011 4.120 0.001 0.000 0.313 101 V C -1.527 174.712 176.094 0.240 0.000 1.099 101 V CA -0.853 61.526 62.300 0.132 0.000 0.971 101 V CB 1.710 33.633 31.823 0.166 0.000 1.028 101 V HN 1.017 nan 8.190 nan 0.000 0.430 102 Y N 2.416 122.617 120.300 -0.165 0.000 2.721 102 Y HA 0.636 5.187 4.550 0.001 0.000 0.357 102 Y C -3.389 172.248 175.900 -0.438 0.000 1.183 102 Y CA -1.899 56.038 58.100 -0.273 0.000 1.231 102 Y CB 1.010 39.443 38.460 -0.046 0.000 1.390 102 Y HN 0.460 nan 8.280 nan 0.000 0.488 103 P HA 0.279 nan 4.420 nan 0.000 0.280 103 P C -0.055 177.183 177.300 -0.102 0.000 1.272 103 P CA -0.322 62.514 63.100 -0.440 0.000 0.819 103 P CB 1.844 33.319 31.700 -0.375 0.000 1.122 104 T N -3.169 111.309 114.554 -0.127 0.000 3.258 104 T HA 0.102 4.453 4.350 0.001 0.000 0.263 104 T C 0.703 175.402 174.700 -0.002 0.000 0.983 104 T CA -0.661 61.432 62.100 -0.012 0.000 0.907 104 T CB -0.435 68.404 68.868 -0.050 0.000 1.096 104 T HN 0.185 nan 8.240 nan 0.000 0.556 105 K N 3.253 123.659 120.400 0.010 0.000 2.440 105 K HA -0.035 4.286 4.320 0.001 0.000 0.275 105 K C 1.091 177.712 176.600 0.035 0.000 1.082 105 K CA 0.726 57.032 56.287 0.031 0.000 1.135 105 K CB 0.431 32.976 32.500 0.075 0.000 0.864 105 K HN 0.593 nan 8.250 nan 0.000 0.479 106 T N 2.027 116.594 114.554 0.022 0.000 2.896 106 T HA 0.060 4.410 4.350 0.001 0.000 0.238 106 T C 1.642 176.356 174.700 0.024 0.000 1.045 106 T CA 1.351 63.464 62.100 0.021 0.000 1.248 106 T CB -0.106 68.768 68.868 0.011 0.000 0.955 106 T HN 0.620 nan 8.240 nan 0.000 0.416 107 Q N -0.195 119.618 119.800 0.021 0.000 1.954 107 Q HA 0.488 4.828 4.340 0.001 0.000 0.149 107 Q C -0.709 175.302 176.000 0.018 0.000 0.692 107 Q CA 0.862 56.679 55.803 0.023 0.000 0.691 107 Q CB -1.191 27.559 28.738 0.019 0.000 1.069 107 Q HN 0.785 nan 8.270 nan 0.000 0.351 108 P HA 0.950 nan 4.420 nan 0.000 0.262 108 P C 1.397 178.700 177.300 0.004 0.000 1.249 108 P CA 3.217 66.323 63.100 0.009 0.000 0.745 108 P CB 0.041 31.745 31.700 0.007 0.000 1.930 109 L N -3.019 118.205 121.223 0.001 0.000 3.737 109 L HA -0.059 4.282 4.340 0.001 0.000 0.370 109 L C 2.583 179.449 176.870 -0.006 0.000 0.709 109 L CA 4.296 59.133 54.840 -0.004 0.000 2.983 109 L CB -2.490 39.564 42.059 -0.009 0.000 0.704 109 L HN 2.174 nan 8.230 nan 0.000 0.728 110 E N -3.602 116.595 120.200 -0.004 0.000 5.052 110 E HA -0.273 4.078 4.350 0.001 0.000 0.167 110 E C 1.964 178.557 176.600 -0.011 0.000 1.146 110 E CA 3.870 60.267 56.400 -0.004 0.000 2.262 110 E CB -2.849 26.849 29.700 -0.003 0.000 1.785 110 E HN 3.028 nan 8.360 nan 0.000 0.455 111 H N -1.332 117.728 119.070 -0.016 0.000 2.431 111 H HA 0.380 4.936 4.556 0.001 0.000 0.297 111 H C 2.226 177.534 175.328 -0.035 0.000 1.115 111 H CA 3.817 59.850 56.048 -0.025 0.000 1.277 111 H CB -1.096 28.649 29.762 -0.028 0.000 1.372 111 H HN 2.800 nan 8.280 nan 0.000 0.516 112 H N -3.257 115.792 119.070 -0.035 0.000 4.073 112 H HA 0.352 4.908 4.556 0.001 0.000 0.373 112 H C 0.275 175.554 175.328 -0.082 0.000 0.989 112 H CA 0.771 56.790 56.048 -0.048 0.000 1.163 112 H CB -2.436 27.298 29.762 -0.047 0.000 1.313 112 H HN 1.890 nan 8.280 nan 0.000 0.371 113 N N 2.684 121.337 118.700 -0.079 0.000 2.386 113 N HA 0.516 5.257 4.740 0.001 0.000 0.273 113 N C 1.258 176.650 175.510 -0.196 0.000 1.331 113 N CA 0.399 53.385 53.050 -0.108 0.000 0.891 113 N CB 0.050 38.491 38.487 -0.077 0.000 1.139 113 N HN 1.911 nan 8.380 nan 0.000 0.487 114 L N -0.093 121.006 121.223 -0.207 0.000 2.525 114 L HA 0.288 4.629 4.340 0.001 0.000 0.278 114 L C 0.203 176.826 176.870 -0.412 0.000 1.218 114 L CA -0.616 54.048 54.840 -0.294 0.000 0.878 114 L CB 0.173 42.100 42.059 -0.220 0.000 1.127 114 L HN 0.412 nan 8.230 nan 0.000 0.492 115 L N 5.025 125.887 121.223 -0.600 0.000 2.369 115 L HA 0.267 4.607 4.340 0.001 0.000 0.279 115 L C 0.094 176.713 176.870 -0.417 0.000 1.108 115 L CA 0.198 54.589 54.840 -0.748 0.000 0.852 115 L CB 1.131 42.467 42.059 -1.206 0.000 1.169 115 L HN 0.520 nan 8.230 nan 0.000 0.452 116 V N 4.728 124.362 119.914 -0.467 0.000 2.509 116 V HA 0.230 4.350 4.120 0.001 0.000 0.284 116 V C 0.206 176.198 176.094 -0.171 0.000 1.047 116 V CA -0.621 61.450 62.300 -0.382 0.000 0.952 116 V CB 1.667 32.984 31.823 -0.843 0.000 0.988 116 V HN 0.916 nan 8.190 nan 0.000 0.469 117 c N 5.227 123.822 118.600 -0.009 0.000 2.362 117 c HA 0.587 5.158 4.570 0.001 0.000 0.309 117 c C 0.494 174.514 174.090 -0.116 0.000 1.110 117 c CA -0.544 55.670 56.329 -0.192 0.000 1.485 117 c CB -0.189 41.908 42.510 -0.689 0.000 1.949 117 c HN 0.928 nan 8.230 nan 0.000 0.419 118 S N 5.165 120.856 115.700 -0.014 0.000 2.410 118 S HA 0.593 5.064 4.470 0.001 0.000 0.304 118 S C -0.489 174.126 174.600 0.024 0.000 1.095 118 S CA -0.344 57.888 58.200 0.052 0.000 1.089 118 S CB 0.477 63.779 63.200 0.170 0.000 0.968 118 S HN 0.705 nan 8.310 nan 0.000 0.480 119 V N 6.173 126.082 119.914 -0.008 0.000 2.318 119 V HA 0.484 4.605 4.120 0.001 0.000 0.271 119 V C 0.558 176.728 176.094 0.126 0.000 1.030 119 V CA -0.479 61.790 62.300 -0.051 0.000 0.844 119 V CB 0.415 32.089 31.823 -0.248 0.000 1.015 119 V HN 0.980 nan 8.190 nan 0.000 0.460 120 S N 2.161 117.963 115.700 0.170 0.000 2.766 120 S HA 0.589 5.060 4.470 0.001 0.000 0.307 120 S C -0.092 174.699 174.600 0.319 0.000 1.121 120 S CA -0.592 57.770 58.200 0.270 0.000 0.980 120 S CB 1.317 64.606 63.200 0.150 0.000 1.159 120 S HN 0.653 nan 8.310 nan 0.000 0.546 121 D N 0.247 120.775 120.400 0.214 0.000 2.810 121 D HA -0.149 4.492 4.640 0.001 0.000 0.224 121 D C -0.724 175.706 176.300 0.217 0.000 1.222 121 D CA 1.254 55.337 54.000 0.138 0.000 0.698 121 D CB -1.580 39.273 40.800 0.088 0.000 0.961 121 D HN 0.593 nan 8.370 nan 0.000 0.403 122 F N -0.372 119.632 119.950 0.090 0.000 2.576 122 F HA 0.745 5.273 4.527 0.001 0.000 0.313 122 F C -1.323 174.687 175.800 0.350 0.000 1.078 122 F CA -1.418 56.614 58.000 0.053 0.000 0.921 122 F CB 1.485 40.343 39.000 -0.236 0.000 1.232 122 F HN -0.069 nan 8.300 nan 0.000 0.459 123 Y N 3.377 123.868 120.300 0.319 0.000 2.521 123 Y HA 0.553 5.104 4.550 0.001 0.000 0.332 123 Y C -2.893 173.329 175.900 0.536 0.000 1.121 123 Y CA -2.251 56.116 58.100 0.444 0.000 1.037 123 Y CB 2.548 41.176 38.460 0.279 0.000 1.330 123 Y HN 0.571 nan 8.280 nan 0.000 0.452 124 P HA 0.097 nan 4.420 nan 0.000 0.280 124 P C 0.291 177.504 177.300 -0.146 0.000 1.278 124 P CA 0.793 63.594 63.100 -0.499 0.000 0.787 124 P CB 0.833 32.332 31.700 -0.336 0.000 1.163 125 G N -0.168 108.268 108.800 -0.606 0.000 2.430 125 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 125 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 125 G C 0.548 175.276 174.900 -0.287 0.000 1.146 125 G CA 0.010 44.489 45.100 -1.034 0.000 0.793 125 G HN 0.779 nan 8.290 nan 0.000 0.537 126 N N -0.321 118.252 118.700 -0.211 0.000 2.483 126 N HA 0.394 5.135 4.740 0.001 0.000 0.264 126 N C -0.554 174.934 175.510 -0.037 0.000 1.197 126 N CA -0.207 52.773 53.050 -0.117 0.000 0.927 126 N CB 1.362 39.773 38.487 -0.127 0.000 1.065 126 N HN 0.264 nan 8.380 nan 0.000 0.461 127 I N -0.746 119.822 120.570 -0.003 0.000 3.033 127 I HA 0.242 4.413 4.170 0.001 0.000 0.306 127 I C -1.754 174.333 176.117 -0.049 0.000 1.473 127 I CA -0.752 60.549 61.300 0.001 0.000 0.951 127 I CB 2.308 40.309 38.000 0.003 0.000 1.338 127 I HN 0.693 nan 8.210 nan 0.000 0.518 128 E N 4.062 124.222 120.200 -0.066 0.000 2.246 128 E HA 0.502 4.853 4.350 0.001 0.000 0.266 128 E C -1.601 174.946 176.600 -0.089 0.000 0.880 128 E CA -0.725 55.638 56.400 -0.062 0.000 0.762 128 E CB 3.011 32.689 29.700 -0.036 0.000 1.180 128 E HN 0.279 nan 8.360 nan 0.000 0.416 129 V N 3.471 123.324 119.914 -0.102 0.000 2.357 129 V HA 0.368 4.488 4.120 0.001 0.000 0.281 129 V C -0.239 175.774 176.094 -0.136 0.000 1.015 129 V CA -0.657 61.555 62.300 -0.146 0.000 0.827 129 V CB 1.089 32.801 31.823 -0.185 0.000 1.018 129 V HN 0.524 nan 8.190 nan 0.000 0.432 130 R N 3.109 123.539 120.500 -0.118 0.000 2.387 130 R HA 0.420 4.761 4.340 0.001 0.000 0.314 130 R C -1.244 174.979 176.300 -0.128 0.000 0.958 130 R CA -0.404 55.610 56.100 -0.143 0.000 0.846 130 R CB 1.881 32.071 30.300 -0.182 0.000 1.147 130 R HN 0.650 nan 8.270 nan 0.000 0.447 131 W N 3.568 124.750 121.300 -0.196 0.000 2.351 131 W HA 0.305 4.965 4.660 0.001 0.000 0.311 131 W C -0.558 175.822 176.519 -0.231 0.000 1.168 131 W CA -0.353 56.938 57.345 -0.089 0.000 1.200 131 W CB 0.814 30.234 29.460 -0.067 0.000 1.221 131 W HN 0.395 nan 8.180 nan 0.000 0.519 132 F N 2.757 122.981 119.950 0.456 0.000 2.482 132 F HA 0.333 4.861 4.527 0.001 0.000 0.331 132 F C 0.365 176.331 175.800 0.276 0.000 1.115 132 F CA -1.203 56.961 58.000 0.273 0.000 0.955 132 F CB 1.514 40.625 39.000 0.185 0.000 1.136 132 F HN 0.070 nan 8.300 nan 0.000 0.452 133 R N 2.823 123.512 120.500 0.315 0.000 2.593 133 R HA 0.298 4.639 4.340 0.001 0.000 0.282 133 R C 0.178 176.531 176.300 0.088 0.000 1.300 133 R CA -0.038 56.161 56.100 0.166 0.000 1.221 133 R CB -1.081 29.278 30.300 0.098 0.000 1.157 133 R HN 0.734 nan 8.270 nan 0.000 0.555 134 N N 1.279 120.008 118.700 0.048 0.000 2.932 134 N HA -0.271 4.470 4.740 0.001 0.000 0.227 134 N C 0.632 176.177 175.510 0.059 0.000 0.854 134 N CA 2.330 55.385 53.050 0.009 0.000 1.064 134 N CB -0.980 37.466 38.487 -0.068 0.000 1.029 134 N HN 0.715 nan 8.380 nan 0.000 0.619 135 G N -1.764 107.118 108.800 0.137 0.000 4.309 135 G HA2 0.031 3.992 3.960 0.001 0.000 0.201 135 G HA3 0.031 3.992 3.960 0.001 0.000 0.201 135 G C -0.261 174.792 174.900 0.256 0.000 1.024 135 G CA 0.038 45.205 45.100 0.112 0.000 1.007 135 G HN 0.275 nan 8.290 nan 0.000 0.348 136 K N 1.388 121.941 120.400 0.255 0.000 2.098 136 K HA 0.430 4.750 4.320 0.001 0.000 0.257 136 K C -0.321 176.471 176.600 0.319 0.000 0.999 136 K CA -0.435 56.022 56.287 0.284 0.000 0.924 136 K CB 1.269 33.851 32.500 0.136 0.000 1.028 136 K HN 0.158 nan 8.250 nan 0.000 0.466 137 E N 2.460 122.735 120.200 0.125 0.000 2.238 137 E HA -0.094 4.257 4.350 0.001 0.000 0.264 137 E C -0.880 175.625 176.600 -0.159 0.000 1.136 137 E CA 0.018 56.197 56.400 -0.368 0.000 0.929 137 E CB 0.466 29.960 29.700 -0.343 0.000 1.010 137 E HN 0.306 nan 8.360 nan 0.000 0.440 138 E N 4.683 124.811 120.200 -0.121 0.000 1.833 138 E HA -0.058 4.293 4.350 0.001 0.000 0.258 138 E C -0.444 176.125 176.600 -0.053 0.000 1.257 138 E CA 0.324 56.705 56.400 -0.031 0.000 1.003 138 E CB -0.008 29.707 29.700 0.025 0.000 1.068 138 E HN 0.293 nan 8.360 nan 0.000 0.422 139 K N 2.888 123.257 120.400 -0.051 0.000 3.165 139 K HA 0.085 4.406 4.320 0.001 0.000 0.270 139 K C -0.354 176.229 176.600 -0.029 0.000 1.111 139 K CA 0.083 56.344 56.287 -0.044 0.000 1.216 139 K CB 0.090 32.566 32.500 -0.040 0.000 1.229 139 K HN 0.315 nan 8.250 nan 0.000 0.435 140 T N -1.897 112.640 114.554 -0.029 0.000 2.893 140 T HA 0.372 4.723 4.350 0.001 0.000 0.337 140 T C -0.374 174.300 174.700 -0.043 0.000 1.587 140 T CA 0.224 62.306 62.100 -0.029 0.000 1.066 140 T CB 1.412 70.266 68.868 -0.024 0.000 1.414 140 T HN 0.411 nan 8.240 nan 0.000 0.488 141 G N 2.607 111.381 108.800 -0.043 0.000 2.198 141 G HA2 -0.161 3.800 3.960 0.001 0.000 0.257 141 G HA3 -0.161 3.800 3.960 0.001 0.000 0.257 141 G C 0.036 174.893 174.900 -0.071 0.000 1.042 141 G CA 0.060 45.123 45.100 -0.062 0.000 0.791 141 G HN 0.717 nan 8.290 nan 0.000 0.502 142 I N 1.467 122.015 120.570 -0.037 0.000 2.268 142 I HA 0.232 4.403 4.170 0.001 0.000 0.290 142 I C 0.837 176.953 176.117 -0.002 0.000 1.125 142 I CA -1.029 60.268 61.300 -0.006 0.000 1.236 142 I CB 0.599 38.615 38.000 0.027 0.000 1.469 142 I HN -0.071 nan 8.210 nan 0.000 0.512 143 V N 4.886 124.791 119.914 -0.016 0.000 2.427 143 V HA 0.221 4.341 4.120 0.001 0.000 0.268 143 V C 0.765 176.864 176.094 0.009 0.000 1.046 143 V CA 0.125 62.418 62.300 -0.012 0.000 0.970 143 V CB 0.969 32.775 31.823 -0.029 0.000 1.001 143 V HN 0.785 nan 8.190 nan 0.000 0.476 144 S N 3.022 118.730 115.700 0.013 0.000 2.677 144 S HA 0.553 5.024 4.470 0.001 0.000 0.304 144 S C 1.063 175.676 174.600 0.021 0.000 1.108 144 S CA 0.124 58.338 58.200 0.022 0.000 0.944 144 S CB 2.132 65.346 63.200 0.023 0.000 1.127 144 S HN 0.895 nan 8.310 nan 0.000 0.511 145 T N -0.476 114.096 114.554 0.031 0.000 3.015 145 T HA 0.542 4.893 4.350 0.001 0.000 0.250 145 T C 1.140 175.862 174.700 0.036 0.000 1.057 145 T CA 0.566 62.686 62.100 0.034 0.000 1.066 145 T CB -0.586 68.310 68.868 0.045 0.000 0.959 145 T HN 1.725 nan 8.240 nan 0.000 0.488 146 G N 1.383 110.206 108.800 0.038 0.000 2.756 146 G HA2 -0.006 3.955 3.960 0.001 0.000 0.678 146 G HA3 -0.006 3.955 3.960 0.001 0.000 0.678 146 G C -0.766 174.168 174.900 0.058 0.000 1.349 146 G CA -0.600 44.521 45.100 0.035 0.000 0.847 146 G HN 0.697 nan 8.290 nan 0.000 0.548 147 L N 0.519 121.767 121.223 0.042 0.000 2.597 147 L HA 0.457 4.797 4.340 0.001 0.000 0.271 147 L C 0.851 177.776 176.870 0.093 0.000 1.157 147 L CA 0.104 54.976 54.840 0.052 0.000 0.928 147 L CB 0.347 42.361 42.059 -0.074 0.000 1.216 147 L HN 0.652 nan 8.230 nan 0.000 0.481 148 V N 6.013 126.010 119.914 0.139 0.000 2.567 148 V HA 0.426 4.547 4.120 0.001 0.000 0.289 148 V C 0.350 176.556 176.094 0.187 0.000 1.049 148 V CA -0.683 61.689 62.300 0.121 0.000 0.969 148 V CB 1.288 33.164 31.823 0.089 0.000 0.995 148 V HN 0.757 nan 8.190 nan 0.000 0.471 149 R N 3.167 123.729 120.500 0.102 0.000 2.337 149 R HA 0.361 4.702 4.340 0.001 0.000 0.319 149 R C 0.259 176.489 176.300 -0.116 0.000 0.954 149 R CA -0.523 55.571 56.100 -0.010 0.000 0.840 149 R CB 0.663 30.988 30.300 0.041 0.000 1.164 149 R HN 0.751 nan 8.270 nan 0.000 0.472 150 N N 2.704 121.286 118.700 -0.196 0.000 2.457 150 N HA 0.005 4.746 4.740 0.001 0.000 0.180 150 N C 1.141 176.567 175.510 -0.139 0.000 1.050 150 N CA 1.154 54.120 53.050 -0.140 0.000 0.906 150 N CB 0.449 38.860 38.487 -0.126 0.000 0.968 150 N HN 0.930 nan 8.380 nan 0.000 0.445 151 G N 1.413 110.091 108.800 -0.203 0.000 2.225 151 G HA2 -0.272 3.689 3.960 0.001 0.000 0.254 151 G HA3 -0.272 3.689 3.960 0.001 0.000 0.254 151 G C 0.005 174.856 174.900 -0.082 0.000 0.988 151 G CA 0.537 45.542 45.100 -0.158 0.000 0.625 151 G HN 0.544 nan 8.290 nan 0.000 0.527 152 D N -1.656 118.712 120.400 -0.054 0.000 2.755 152 D HA 0.357 4.998 4.640 0.001 0.000 0.257 152 D C 0.691 177.084 176.300 0.155 0.000 1.291 152 D CA -1.052 52.990 54.000 0.069 0.000 0.836 152 D CB -0.745 40.056 40.800 0.003 0.000 1.059 152 D HN 0.591 nan 8.370 nan 0.000 0.486 153 W N 0.221 121.357 121.300 -0.273 0.000 3.834 153 W HA -0.237 4.424 4.660 0.001 0.000 0.320 153 W C -0.031 176.265 176.519 -0.372 0.000 1.201 153 W CA 0.921 58.047 57.345 -0.364 0.000 0.701 153 W CB -2.663 26.532 29.460 -0.441 0.000 2.264 153 W HN 0.350 nan 8.180 nan 0.000 1.413 154 T N -2.803 111.587 114.554 -0.274 0.000 2.893 154 T HA 0.802 5.153 4.350 0.001 0.000 0.293 154 T C -0.381 173.974 174.700 -0.576 0.000 1.027 154 T CA -0.860 61.067 62.100 -0.288 0.000 0.988 154 T CB 2.117 70.923 68.868 -0.103 0.000 1.043 154 T HN -0.063 nan 8.240 nan 0.000 0.461 155 F N 0.806 120.519 119.950 -0.395 0.000 2.585 155 F HA 0.793 5.320 4.527 0.001 0.000 0.350 155 F C 0.413 175.902 175.800 -0.518 0.000 1.074 155 F CA -0.768 56.883 58.000 -0.582 0.000 1.032 155 F CB 1.751 40.147 39.000 -1.007 0.000 1.330 155 F HN 0.883 nan 8.300 nan 0.000 0.495 156 Q N -0.944 118.876 119.800 0.034 0.000 2.647 156 Q HA 0.616 4.957 4.340 0.001 0.000 0.283 156 Q C -1.571 174.645 176.000 0.359 0.000 0.943 156 Q CA -1.130 54.873 55.803 0.334 0.000 0.813 156 Q CB 2.260 31.101 28.738 0.172 0.000 1.477 156 Q HN 0.625 nan 8.270 nan 0.000 0.393 157 T N 0.693 115.445 114.554 0.330 0.000 3.012 157 T HA 0.520 4.871 4.350 0.001 0.000 0.330 157 T C -1.818 172.946 174.700 0.106 0.000 1.321 157 T CA -0.635 61.579 62.100 0.190 0.000 1.067 157 T CB 1.158 70.134 68.868 0.181 0.000 1.235 157 T HN 0.564 nan 8.240 nan 0.000 0.479 158 L N 4.505 125.771 121.223 0.072 0.000 2.298 158 L HA 0.635 4.975 4.340 0.001 0.000 0.284 158 L C -0.536 176.353 176.870 0.032 0.000 1.013 158 L CA -1.134 53.733 54.840 0.045 0.000 0.824 158 L CB 1.895 43.983 42.059 0.049 0.000 1.221 158 L HN 0.438 nan 8.230 nan 0.000 0.418 159 V N 4.373 124.300 119.914 0.022 0.000 2.239 159 V HA 0.333 4.454 4.120 0.001 0.000 0.267 159 V C 0.431 176.657 176.094 0.221 0.000 1.056 159 V CA -0.301 62.041 62.300 0.069 0.000 0.830 159 V CB 0.882 32.705 31.823 -0.001 0.000 1.090 159 V HN 0.759 nan 8.190 nan 0.000 0.459 160 M N 4.415 124.090 119.600 0.125 0.000 2.255 160 M HA 0.555 5.035 4.480 0.001 0.000 0.336 160 M C -0.645 175.639 176.300 -0.028 0.000 1.135 160 M CA -0.421 54.914 55.300 0.060 0.000 1.145 160 M CB 1.298 33.865 32.600 -0.055 0.000 1.473 160 M HN 0.434 nan 8.290 nan 0.000 0.462 161 L N 1.824 122.868 121.223 -0.300 0.000 2.404 161 L HA 0.420 4.760 4.340 0.001 0.000 0.272 161 L C -1.131 175.489 176.870 -0.416 0.000 0.980 161 L CA -0.185 54.380 54.840 -0.458 0.000 0.836 161 L CB 1.710 43.178 42.059 -0.984 0.000 1.238 161 L HN 0.632 nan 8.230 nan 0.000 0.408 162 E N 3.905 123.950 120.200 -0.258 0.000 2.217 162 E HA 0.547 4.898 4.350 0.001 0.000 0.279 162 E C -0.447 176.033 176.600 -0.201 0.000 1.068 162 E CA 0.156 56.433 56.400 -0.204 0.000 0.882 162 E CB 0.622 30.246 29.700 -0.126 0.000 1.039 162 E HN 0.794 nan 8.360 nan 0.000 0.418 163 T N -1.884 112.544 114.554 -0.211 0.000 2.661 163 T HA 0.389 4.740 4.350 0.001 0.000 0.305 163 T C -0.646 174.004 174.700 -0.083 0.000 1.441 163 T CA -1.022 60.997 62.100 -0.135 0.000 0.999 163 T CB 0.628 69.405 68.868 -0.151 0.000 1.650 163 T HN 0.226 nan 8.240 nan 0.000 0.489 164 V N -1.323 118.604 119.914 0.023 0.000 2.275 164 V HA 0.618 4.738 4.120 0.001 0.000 0.272 164 V C -3.180 173.026 176.094 0.188 0.000 1.028 164 V CA -2.400 59.940 62.300 0.067 0.000 0.810 164 V CB 0.175 32.031 31.823 0.056 0.000 1.043 164 V HN 0.668 nan 8.190 nan 0.000 0.453 165 P HA 0.326 nan 4.420 nan 0.000 0.265 165 P C -0.401 177.060 177.300 0.268 0.000 1.222 165 P CA 0.541 63.886 63.100 0.407 0.000 0.767 165 P CB 0.408 32.377 31.700 0.449 0.000 0.801 166 Q N 1.025 120.959 119.800 0.225 0.000 2.528 166 Q HA 0.487 4.828 4.340 0.001 0.000 0.289 166 Q C -0.339 175.688 176.000 0.045 0.000 1.091 166 Q CA -1.003 54.860 55.803 0.101 0.000 0.797 166 Q CB 1.670 30.446 28.738 0.063 0.000 1.466 166 Q HN 0.288 nan 8.270 nan 0.000 0.436 167 S N -0.255 115.452 115.700 0.013 0.000 2.579 167 S HA 0.380 4.851 4.470 0.001 0.000 0.275 167 S C 0.947 175.530 174.600 -0.029 0.000 1.345 167 S CA 0.450 58.640 58.200 -0.017 0.000 1.031 167 S CB 0.571 63.762 63.200 -0.015 0.000 0.892 167 S HN 0.987 nan 8.310 nan 0.000 0.529 168 G N 1.069 109.844 108.800 -0.043 0.000 2.162 168 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 168 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 168 G C -0.424 174.435 174.900 -0.069 0.000 0.976 168 G CA 0.423 45.495 45.100 -0.047 0.000 0.655 168 G HN 0.848 nan 8.290 nan 0.000 0.533 169 E N -0.948 119.196 120.200 -0.093 0.000 2.274 169 E HA 0.584 4.935 4.350 0.001 0.000 0.269 169 E C -0.410 176.072 176.600 -0.198 0.000 0.891 169 E CA -0.883 55.413 56.400 -0.173 0.000 0.784 169 E CB 2.315 31.863 29.700 -0.252 0.000 1.225 169 E HN 0.952 nan 8.360 nan 0.000 0.412 170 V N 0.564 120.386 119.914 -0.153 0.000 2.448 170 V HA 0.582 4.702 4.120 0.001 0.000 0.295 170 V C -0.887 175.247 176.094 0.065 0.000 1.025 170 V CA -0.845 61.457 62.300 0.004 0.000 0.859 170 V CB -0.105 31.746 31.823 0.047 0.000 0.988 170 V HN 0.627 nan 8.190 nan 0.000 0.431 171 Y N 2.094 122.570 120.300 0.293 0.000 2.374 171 Y HA 0.805 5.355 4.550 0.001 0.000 0.322 171 Y C 0.949 177.152 175.900 0.505 0.000 1.275 171 Y CA -0.537 57.781 58.100 0.364 0.000 1.307 171 Y CB 1.839 40.448 38.460 0.249 0.000 1.282 171 Y HN 0.788 nan 8.280 nan 0.000 0.509 172 T N -0.176 114.845 114.554 0.779 0.000 2.916 172 T HA 0.318 4.669 4.350 0.001 0.000 0.305 172 T C -1.632 173.279 174.700 0.352 0.000 1.119 172 T CA -0.708 61.697 62.100 0.508 0.000 1.008 172 T CB 1.393 70.437 68.868 0.293 0.000 1.129 172 T HN 0.747 nan 8.240 nan 0.000 0.480 173 c N 3.122 121.681 118.600 -0.069 0.000 2.264 173 c HA 0.538 5.109 4.570 0.001 0.000 0.322 173 c C 0.065 174.082 174.090 -0.123 0.000 1.210 173 c CA -0.348 55.739 56.329 -0.403 0.000 1.539 173 c CB -0.531 41.512 42.510 -0.778 0.000 2.167 173 c HN 0.923 nan 8.230 nan 0.000 0.463 174 Q N 4.886 124.707 119.800 0.035 0.000 2.368 174 Q HA 0.569 4.909 4.340 0.001 0.000 0.256 174 Q C -1.331 174.665 176.000 -0.006 0.000 0.980 174 Q CA -0.205 55.643 55.803 0.076 0.000 0.887 174 Q CB 1.237 30.147 28.738 0.287 0.000 1.221 174 Q HN 0.682 nan 8.270 nan 0.000 0.458 175 V N 4.207 124.087 119.914 -0.056 0.000 2.459 175 V HA 0.344 4.465 4.120 0.001 0.000 0.295 175 V C -0.714 175.354 176.094 -0.043 0.000 1.029 175 V CA -0.684 61.563 62.300 -0.088 0.000 0.874 175 V CB 1.841 33.574 31.823 -0.149 0.000 0.985 175 V HN 0.792 nan 8.190 nan 0.000 0.438 176 E N 3.563 123.744 120.200 -0.032 0.000 2.171 176 E HA 0.608 4.959 4.350 0.001 0.000 0.271 176 E C -0.771 175.846 176.600 0.028 0.000 0.916 176 E CA -0.446 55.953 56.400 -0.002 0.000 0.774 176 E CB 1.484 31.180 29.700 -0.007 0.000 1.128 176 E HN 0.706 nan 8.360 nan 0.000 0.403 177 H N 2.664 121.700 119.070 -0.057 0.000 3.085 177 H HA 0.204 4.761 4.556 0.001 0.000 0.356 177 H C -2.444 172.886 175.328 0.004 0.000 1.178 177 H CA -1.994 54.029 56.048 -0.042 0.000 1.214 177 H CB 2.243 31.964 29.762 -0.069 0.000 1.881 177 H HN 0.246 nan 8.280 nan 0.000 0.538 178 P HA -0.053 nan 4.420 nan 0.000 0.261 178 P C 0.395 177.687 177.300 -0.015 0.000 1.288 178 P CA 1.207 64.148 63.100 -0.265 0.000 0.751 178 P CB -0.002 31.489 31.700 -0.347 0.000 1.103 179 S N -3.441 112.385 115.700 0.209 0.000 2.728 179 S HA 0.181 4.652 4.470 0.001 0.000 0.257 179 S C 0.217 174.918 174.600 0.169 0.000 1.060 179 S CA -0.297 58.057 58.200 0.256 0.000 1.126 179 S CB -0.140 63.298 63.200 0.397 0.000 1.099 179 S HN -0.020 nan 8.310 nan 0.000 0.617 180 L N 2.944 124.255 121.223 0.146 0.000 2.305 180 L HA 0.472 4.813 4.340 0.001 0.000 0.284 180 L C 1.588 178.489 176.870 0.052 0.000 1.013 180 L CA -0.319 54.572 54.840 0.086 0.000 0.819 180 L CB 1.812 43.919 42.059 0.079 0.000 1.227 180 L HN 0.334 nan 8.230 nan 0.000 0.417 181 T N -2.025 112.552 114.554 0.039 0.000 2.896 181 T HA 0.030 4.380 4.350 0.001 0.000 0.263 181 T C 0.468 175.179 174.700 0.018 0.000 1.050 181 T CA 0.539 62.654 62.100 0.026 0.000 1.140 181 T CB 0.173 69.055 68.868 0.023 0.000 0.877 181 T HN 0.464 nan 8.240 nan 0.000 0.457 182 D N 2.457 122.867 120.400 0.018 0.000 2.646 182 D HA 0.331 4.971 4.640 0.001 0.000 0.245 182 D C -2.742 173.563 176.300 0.008 0.000 1.099 182 D CA -1.624 52.382 54.000 0.010 0.000 0.849 182 D CB 2.209 43.012 40.800 0.005 0.000 1.448 182 D HN 0.169 nan 8.370 nan 0.000 0.489 183 P HA -0.066 nan 4.420 nan 0.000 0.259 183 P C -0.179 177.115 177.300 -0.010 0.000 1.163 183 P CA -0.004 63.095 63.100 -0.002 0.000 0.760 183 P CB 0.618 32.316 31.700 -0.002 0.000 0.762 184 V N 5.089 124.992 119.914 -0.017 0.000 2.432 184 V HA 0.210 4.331 4.120 0.001 0.000 0.271 184 V C 0.794 176.868 176.094 -0.034 0.000 1.046 184 V CA 0.219 62.505 62.300 -0.024 0.000 0.945 184 V CB 0.845 32.648 31.823 -0.033 0.000 0.992 184 V HN 0.709 nan 8.190 nan 0.000 0.471 185 T N 2.909 117.448 114.554 -0.024 0.000 2.841 185 T HA 0.769 5.120 4.350 0.001 0.000 0.283 185 T C -0.715 173.984 174.700 -0.002 0.000 1.000 185 T CA -0.753 61.334 62.100 -0.022 0.000 0.977 185 T CB 1.834 70.686 68.868 -0.026 0.000 0.979 185 T HN 0.260 nan 8.240 nan 0.000 0.446 186 V N 2.442 122.358 119.914 0.003 0.000 2.525 186 V HA 0.433 4.554 4.120 0.001 0.000 0.299 186 V C -0.098 176.077 176.094 0.136 0.000 1.034 186 V CA -0.903 61.429 62.300 0.053 0.000 0.863 186 V CB 1.520 33.361 31.823 0.030 0.000 0.999 186 V HN 0.936 nan 8.190 nan 0.000 0.423 187 E N 2.401 122.710 120.200 0.182 0.000 2.267 187 E HA 0.650 5.000 4.350 0.001 0.000 0.258 187 E C -1.113 175.729 176.600 0.403 0.000 1.074 187 E CA -0.486 56.078 56.400 0.274 0.000 0.915 187 E CB 2.375 32.179 29.700 0.173 0.000 1.186 187 E HN 0.640 nan 8.360 nan 0.000 0.439 188 W N 0.000 121.441 121.300 0.234 0.000 2.388 188 W HA 0.000 4.661 4.660 0.001 0.000 0.303 188 W CA 0.000 57.479 57.345 0.223 0.000 1.226 188 W CB 0.000 29.614 29.460 0.257 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535