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 1sb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcPDGWSSTK SYcYRPFKEK KTWEEAERFc TEQEKEAHLV SMENRLEAVF DATA SEQUENCE VDMVMENNFE NKIYRSWIGL KIENKGQRSN LEWSDGSSIS YENLYEPYME DATA SEQUENCE KcFLMDHQSG LPKWHTADcE EKNVFMcKFQ LP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 c N 1.958 120.550 118.600 -0.013 0.000 2.652 2 c HA 0.714 5.286 4.570 0.004 0.000 0.412 2 c C -1.441 172.665 174.090 0.028 0.000 1.294 2 c CA -0.556 55.753 56.329 -0.034 0.000 2.127 2 c CB 0.228 42.741 42.510 0.006 0.000 2.691 2 c HN 0.713 nan 8.230 nan 0.000 0.615 3 P HA 0.141 nan 4.420 nan 0.000 0.271 3 P C -0.650 176.808 177.300 0.263 0.000 1.233 3 P CA -0.144 63.007 63.100 0.085 0.000 0.789 3 P CB 0.347 32.054 31.700 0.013 0.000 0.951 4 D N -0.052 120.482 120.400 0.223 0.000 2.488 4 D HA 0.298 4.940 4.640 0.004 0.000 0.238 4 D C 1.551 178.017 176.300 0.277 0.000 1.138 4 D CA 1.818 55.939 54.000 0.202 0.000 0.873 4 D CB -0.093 40.783 40.800 0.126 0.000 1.183 4 D HN 0.670 nan 8.370 nan 0.000 0.458 5 G N 1.137 110.036 108.800 0.165 0.000 2.195 5 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 5 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 5 G C -0.271 174.595 174.900 -0.056 0.000 0.984 5 G CA -0.275 44.841 45.100 0.026 0.000 0.633 5 G HN 0.406 nan 8.290 nan 0.000 0.525 6 W N 1.510 122.822 121.300 0.020 0.000 2.520 6 W HA 0.724 5.386 4.660 0.003 0.000 0.323 6 W C 0.401 176.952 176.519 0.052 0.000 1.062 6 W CA -0.537 56.833 57.345 0.041 0.000 1.215 6 W CB 1.607 31.115 29.460 0.081 0.000 1.340 6 W HN 0.105 nan 8.180 nan 0.000 0.516 7 S N 1.749 117.620 115.700 0.286 0.000 2.537 7 S HA 0.462 4.934 4.470 0.004 0.000 0.275 7 S C 0.017 174.868 174.600 0.417 0.000 1.272 7 S CA -0.795 57.574 58.200 0.282 0.000 1.050 7 S CB 0.732 64.046 63.200 0.191 0.000 0.961 7 S HN 0.392 nan 8.310 nan 0.000 0.496 8 S N 1.871 117.761 115.700 0.316 0.000 2.537 8 S HA 0.796 5.268 4.470 0.004 0.000 0.301 8 S C 0.160 174.886 174.600 0.209 0.000 1.092 8 S CA -0.696 57.654 58.200 0.250 0.000 1.048 8 S CB 1.445 64.716 63.200 0.120 0.000 1.053 8 S HN 0.727 nan 8.310 nan 0.000 0.501 9 T N -0.369 114.277 114.554 0.154 0.000 2.780 9 T HA 0.464 4.816 4.350 0.004 0.000 0.263 9 T C 1.081 175.791 174.700 0.016 0.000 0.993 9 T CA -0.748 61.348 62.100 -0.007 0.000 1.010 9 T CB 0.375 69.204 68.868 -0.064 0.000 1.642 9 T HN 0.631 nan 8.240 nan 0.000 0.587 10 K N 0.020 120.418 120.400 -0.002 0.000 1.985 10 K HA -0.039 4.284 4.320 0.004 0.000 0.210 10 K C 2.090 178.663 176.600 -0.045 0.000 1.047 10 K CA 1.685 57.965 56.287 -0.013 0.000 0.932 10 K CB -0.421 32.073 32.500 -0.009 0.000 0.716 10 K HN 0.449 nan 8.250 nan 0.000 0.439 11 S N -1.354 114.311 115.700 -0.057 0.000 2.526 11 S HA 0.189 4.661 4.470 0.004 0.000 0.220 11 S C -0.748 173.531 174.600 -0.535 0.000 1.017 11 S CA -0.429 57.603 58.200 -0.281 0.000 0.930 11 S CB 0.337 63.321 63.200 -0.360 0.000 0.856 11 S HN 0.187 nan 8.310 nan 0.000 0.497 12 Y N -0.105 120.145 120.300 -0.084 0.000 2.562 12 Y HA 0.534 5.087 4.550 0.006 0.000 0.343 12 Y C -0.140 175.603 175.900 -0.262 0.000 1.025 12 Y CA -1.138 56.825 58.100 -0.229 0.000 1.082 12 Y CB 1.170 39.507 38.460 -0.205 0.000 1.264 12 Y HN -0.045 nan 8.280 nan 0.000 0.478 13 c N 1.752 120.087 118.600 -0.441 0.000 2.455 13 c HA 0.684 5.256 4.570 0.004 0.000 0.320 13 c C -1.304 172.732 174.090 -0.091 0.000 1.226 13 c CA -1.357 54.797 56.329 -0.291 0.000 1.569 13 c CB -0.093 41.853 42.510 -0.939 0.000 2.200 13 c HN 0.656 nan 8.230 nan 0.000 0.491 14 Y N 0.684 121.254 120.300 0.450 0.000 2.512 14 Y HA 0.748 5.300 4.550 0.003 0.000 0.348 14 Y C 0.114 176.072 175.900 0.096 0.000 0.990 14 Y CA -0.802 57.513 58.100 0.358 0.000 1.033 14 Y CB 1.416 40.013 38.460 0.228 0.000 1.259 14 Y HN 0.618 nan 8.280 nan 0.000 0.461 15 R N 3.309 123.739 120.500 -0.116 0.000 2.512 15 R HA 0.472 4.814 4.340 0.004 0.000 0.291 15 R C -3.363 172.556 176.300 -0.636 0.000 1.097 15 R CA -1.900 53.792 56.100 -0.679 0.000 0.940 15 R CB 1.968 31.259 30.300 -1.682 0.000 1.198 15 R HN 0.305 nan 8.270 nan 0.000 0.429 16 P HA 0.274 nan 4.420 nan 0.000 0.278 16 P C -1.161 175.589 177.300 -0.916 0.000 1.238 16 P CA -0.109 62.680 63.100 -0.520 0.000 0.794 16 P CB 0.569 32.059 31.700 -0.350 0.000 0.955 17 F N 0.934 120.564 119.950 -0.534 0.000 2.529 17 F HA 0.401 4.929 4.527 0.003 0.000 0.320 17 F C 1.466 177.019 175.800 -0.411 0.000 1.118 17 F CA -0.476 57.152 58.000 -0.621 0.000 0.915 17 F CB 2.303 40.649 39.000 -1.089 0.000 1.161 17 F HN 0.145 nan 8.300 nan 0.000 0.445 18 K N 0.610 120.962 120.400 -0.079 0.000 2.361 18 K HA 0.057 4.379 4.320 0.004 0.000 0.196 18 K C -0.336 176.301 176.600 0.061 0.000 1.039 18 K CA 0.374 56.687 56.287 0.042 0.000 1.001 18 K CB 0.175 32.631 32.500 -0.074 0.000 0.795 18 K HN 0.558 nan 8.250 nan 0.000 0.495 19 E N 2.119 122.336 120.200 0.029 0.000 2.217 19 E HA 0.069 4.421 4.350 0.004 0.000 0.279 19 E C -0.889 175.789 176.600 0.129 0.000 1.068 19 E CA 0.058 56.485 56.400 0.044 0.000 0.882 19 E CB 0.718 30.410 29.700 -0.013 0.000 1.039 19 E HN -0.043 nan 8.360 nan 0.000 0.418 20 K N 3.314 123.785 120.400 0.118 0.000 2.368 20 K HA 0.257 4.579 4.320 0.004 0.000 0.282 20 K C -0.091 176.601 176.600 0.154 0.000 1.035 20 K CA 0.014 56.396 56.287 0.159 0.000 0.973 20 K CB 0.687 33.245 32.500 0.096 0.000 0.957 20 K HN 0.325 nan 8.250 nan 0.000 0.474 21 K N 0.653 121.183 120.400 0.217 0.000 2.480 21 K HA 0.217 4.540 4.320 0.004 0.000 0.258 21 K C -0.288 176.490 176.600 0.297 0.000 0.990 21 K CA -0.865 55.500 56.287 0.130 0.000 0.857 21 K CB 1.830 34.272 32.500 -0.096 0.000 1.384 21 K HN 0.702 nan 8.250 nan 0.000 0.446 22 T N -2.456 112.203 114.554 0.175 0.000 2.748 22 T HA -0.014 4.338 4.350 0.004 0.000 0.304 22 T C 0.909 175.545 174.700 -0.107 0.000 1.041 22 T CA -0.226 61.996 62.100 0.204 0.000 1.033 22 T CB 0.444 69.363 68.868 0.086 0.000 0.995 22 T HN 0.791 nan 8.240 nan 0.000 0.536 23 W N 1.248 122.105 121.300 -0.738 0.000 2.358 23 W HA -0.031 4.636 4.660 0.013 0.000 0.303 23 W C 2.073 178.205 176.519 -0.645 0.000 1.208 23 W CA 1.416 57.920 57.345 -1.401 0.000 1.274 23 W CB -0.197 28.332 29.460 -1.551 0.000 1.138 23 W HN 0.884 nan 8.180 nan 0.000 0.515 24 E N 0.305 120.440 120.200 -0.110 0.000 2.072 24 E HA -0.204 4.149 4.350 0.004 0.000 0.191 24 E C 1.849 178.292 176.600 -0.262 0.000 0.985 24 E CA 1.933 58.277 56.400 -0.094 0.000 0.801 24 E CB -0.573 29.154 29.700 0.046 0.000 0.750 24 E HN 0.388 nan 8.360 nan 0.000 0.452 25 E N 0.420 120.487 120.200 -0.222 0.000 2.118 25 E HA -0.207 4.145 4.350 0.004 0.000 0.195 25 E C 1.996 178.380 176.600 -0.361 0.000 0.992 25 E CA 1.090 57.364 56.400 -0.211 0.000 0.804 25 E CB -0.170 29.448 29.700 -0.137 0.000 0.741 25 E HN 0.289 nan 8.360 nan 0.000 0.458 26 A N 1.279 123.729 122.820 -0.616 0.000 1.855 26 A HA -0.223 4.099 4.320 0.004 0.000 0.215 26 A C 2.114 179.270 177.584 -0.713 0.000 1.191 26 A CA 1.652 53.070 52.037 -1.032 0.000 0.613 26 A CB -0.430 17.838 19.000 -1.220 0.000 0.829 26 A HN 0.176 nan 8.150 nan 0.000 0.442 27 E N 0.230 119.972 120.200 -0.764 0.000 2.085 27 E HA -0.226 4.126 4.350 0.004 0.000 0.194 27 E C 2.137 178.566 176.600 -0.286 0.000 0.994 27 E CA 1.779 57.836 56.400 -0.573 0.000 0.801 27 E CB -0.296 28.866 29.700 -0.897 0.000 0.743 27 E HN 0.547 nan 8.360 nan 0.000 0.453 28 R N -1.049 119.300 120.500 -0.251 0.000 2.083 28 R HA -0.163 4.180 4.340 0.004 0.000 0.237 28 R C 2.307 178.558 176.300 -0.081 0.000 1.137 28 R CA 1.605 57.627 56.100 -0.131 0.000 0.951 28 R CB -0.641 29.599 30.300 -0.099 0.000 0.851 28 R HN 0.332 nan 8.270 nan 0.000 0.434 29 F N 0.784 120.591 119.950 -0.239 0.000 2.095 29 F HA -0.319 4.210 4.527 0.004 0.000 0.298 29 F C 2.273 177.992 175.800 -0.135 0.000 1.104 29 F CA 1.774 59.656 58.000 -0.197 0.000 1.232 29 F CB -0.474 38.373 39.000 -0.255 0.000 0.987 29 F HN 0.117 nan 8.300 nan 0.000 0.475 30 c N 0.059 118.696 118.600 0.061 0.000 2.413 30 c HA -0.214 4.359 4.570 0.004 0.000 0.276 30 c C 2.940 176.973 174.090 -0.095 0.000 1.236 30 c CA 1.857 58.227 56.329 0.069 0.000 1.735 30 c CB -1.677 40.910 42.510 0.128 0.000 2.031 30 c HN 0.709 nan 8.230 nan 0.000 0.474 31 T N -0.838 113.620 114.554 -0.160 0.000 3.007 31 T HA -0.123 4.230 4.350 0.004 0.000 0.270 31 T C 1.190 175.774 174.700 -0.193 0.000 1.107 31 T CA 1.462 63.430 62.100 -0.221 0.000 1.118 31 T CB -0.476 68.295 68.868 -0.162 0.000 0.889 31 T HN 0.676 nan 8.240 nan 0.000 0.506 32 E N 0.625 120.704 120.200 -0.201 0.000 2.479 32 E HA 0.098 4.450 4.350 0.004 0.000 0.193 32 E C 0.358 176.813 176.600 -0.242 0.000 1.049 32 E CA -0.282 55.990 56.400 -0.213 0.000 0.870 32 E CB 0.184 29.753 29.700 -0.219 0.000 0.944 32 E HN 0.507 nan 8.360 nan 0.000 0.492 33 Q N 0.925 120.587 119.800 -0.230 0.000 2.432 33 Q HA -0.104 4.238 4.340 0.004 0.000 0.264 33 Q C 1.176 177.065 176.000 -0.185 0.000 1.035 33 Q CA 0.464 56.176 55.803 -0.152 0.000 0.908 33 Q CB 0.539 29.299 28.738 0.037 0.000 1.280 33 Q HN 0.415 nan 8.270 nan 0.000 0.455 34 E N 1.169 121.281 120.200 -0.147 0.000 2.114 34 E HA -0.196 4.156 4.350 0.004 0.000 0.199 34 E C 0.294 176.726 176.600 -0.280 0.000 1.008 34 E CA 1.220 57.517 56.400 -0.171 0.000 0.810 34 E CB 0.110 29.741 29.700 -0.115 0.000 0.739 34 E HN 0.131 nan 8.360 nan 0.000 0.456 35 K N 2.086 122.201 120.400 -0.474 0.000 2.253 35 K HA 0.079 4.401 4.320 0.004 0.000 0.277 35 K C -0.854 175.356 176.600 -0.651 0.000 1.053 35 K CA -0.326 55.545 56.287 -0.693 0.000 0.892 35 K CB 1.338 33.062 32.500 -1.294 0.000 1.102 35 K HN 0.191 nan 8.250 nan 0.000 0.469 36 E N 2.818 122.768 120.200 -0.416 0.000 2.558 36 E HA 0.065 4.418 4.350 0.004 0.000 0.255 36 E C -1.004 175.390 176.600 -0.343 0.000 0.968 36 E CA 0.046 56.253 56.400 -0.322 0.000 0.939 36 E CB 0.528 30.089 29.700 -0.231 0.000 0.921 36 E HN 0.614 nan 8.360 nan 0.000 0.477 37 A N 5.141 127.788 122.820 -0.288 0.000 2.443 37 A HA 0.654 4.977 4.320 0.004 0.000 0.278 37 A C -1.155 176.175 177.584 -0.423 0.000 1.252 37 A CA -0.662 51.305 52.037 -0.116 0.000 0.816 37 A CB 1.294 20.468 19.000 0.291 0.000 1.369 37 A HN 0.775 nan 8.150 nan 0.000 0.446 38 H N -1.053 118.132 119.070 0.191 0.000 2.985 38 H HA 0.425 4.984 4.556 0.005 0.000 0.360 38 H C -0.802 174.619 175.328 0.154 0.000 1.221 38 H CA -0.595 55.521 56.048 0.114 0.000 1.121 38 H CB 1.110 30.923 29.762 0.086 0.000 1.854 38 H HN 0.549 nan 8.280 nan 0.000 0.551 39 L N 1.163 122.506 121.223 0.199 0.000 2.506 39 L HA -0.034 4.308 4.340 0.004 0.000 0.281 39 L C 0.975 177.973 176.870 0.214 0.000 1.228 39 L CA 0.004 54.954 54.840 0.183 0.000 0.850 39 L CB 0.379 42.458 42.059 0.032 0.000 1.110 39 L HN 0.224 nan 8.230 nan 0.000 0.496 40 V N 3.191 123.245 119.914 0.233 0.000 2.788 40 V HA 0.059 4.181 4.120 0.004 0.000 0.307 40 V C 0.445 176.602 176.094 0.105 0.000 1.069 40 V CA 0.152 62.575 62.300 0.206 0.000 1.173 40 V CB 1.258 33.227 31.823 0.243 0.000 0.925 40 V HN 0.920 nan 8.190 nan 0.000 0.492 41 S N 6.963 122.713 115.700 0.084 0.000 2.566 41 S HA 0.849 5.322 4.470 0.004 0.000 0.298 41 S C -0.828 173.802 174.600 0.051 0.000 1.083 41 S CA -0.995 57.210 58.200 0.009 0.000 0.978 41 S CB 1.942 65.150 63.200 0.013 0.000 1.073 41 S HN 0.670 nan 8.310 nan 0.000 0.491 42 M N 1.686 121.320 119.600 0.057 0.000 2.204 42 M HA 0.407 4.889 4.480 0.004 0.000 0.293 42 M C 0.010 176.432 176.300 0.203 0.000 0.994 42 M CA -0.070 55.334 55.300 0.173 0.000 0.925 42 M CB 2.396 35.182 32.600 0.309 0.000 1.577 42 M HN 0.826 nan 8.290 nan 0.000 0.439 43 E N 1.501 121.776 120.200 0.125 0.000 2.481 43 E HA 0.107 4.459 4.350 0.004 0.000 0.198 43 E C -0.773 175.888 176.600 0.101 0.000 1.027 43 E CA 0.077 56.539 56.400 0.103 0.000 0.900 43 E CB 0.420 30.149 29.700 0.048 0.000 0.993 43 E HN 0.780 nan 8.360 nan 0.000 0.482 44 N N -1.600 117.170 118.700 0.117 0.000 3.185 44 N HA 0.087 4.829 4.740 0.004 0.000 0.238 44 N C -0.032 175.541 175.510 0.104 0.000 1.451 44 N CA -0.809 52.295 53.050 0.090 0.000 0.888 44 N CB 0.866 39.390 38.487 0.062 0.000 1.413 44 N HN -0.242 nan 8.380 nan 0.000 0.511 45 R N -0.207 120.336 120.500 0.072 0.000 2.081 45 R HA 0.109 4.451 4.340 0.004 0.000 0.235 45 R C 1.127 177.483 176.300 0.092 0.000 1.131 45 R CA 1.337 57.480 56.100 0.072 0.000 0.960 45 R CB -0.446 29.874 30.300 0.034 0.000 0.856 45 R HN 0.684 nan 8.270 nan 0.000 0.436 46 L N 0.535 121.804 121.223 0.076 0.000 2.079 46 L HA -0.181 4.162 4.340 0.004 0.000 0.210 46 L C 2.592 179.529 176.870 0.112 0.000 1.081 46 L CA 1.625 56.513 54.840 0.080 0.000 0.752 46 L CB -0.400 41.687 42.059 0.048 0.000 0.896 46 L HN 0.378 nan 8.230 nan 0.000 0.433 47 E N 0.057 120.323 120.200 0.111 0.000 2.106 47 E HA -0.230 4.122 4.350 0.004 0.000 0.192 47 E C 2.212 178.934 176.600 0.204 0.000 0.984 47 E CA 1.033 57.517 56.400 0.141 0.000 0.806 47 E CB 0.033 29.805 29.700 0.120 0.000 0.750 47 E HN 0.479 nan 8.360 nan 0.000 0.458 48 A N 0.397 123.346 122.820 0.215 0.000 1.930 48 A HA -0.120 4.203 4.320 0.004 0.000 0.217 48 A C 2.347 180.058 177.584 0.213 0.000 1.175 48 A CA 1.292 53.488 52.037 0.265 0.000 0.627 48 A CB -0.494 18.698 19.000 0.320 0.000 0.815 48 A HN 0.212 nan 8.150 nan 0.000 0.443 49 V N -1.272 118.748 119.914 0.177 0.000 2.307 49 V HA -0.219 3.903 4.120 0.004 0.000 0.245 49 V C 2.249 178.432 176.094 0.147 0.000 1.045 49 V CA 1.970 64.360 62.300 0.150 0.000 1.024 49 V CB -1.012 30.885 31.823 0.124 0.000 0.651 49 V HN 0.642 nan 8.190 nan 0.000 0.449 50 F N 0.675 120.621 119.950 -0.006 0.000 2.091 50 F HA -0.244 4.284 4.527 0.003 0.000 0.299 50 F C 2.298 178.030 175.800 -0.114 0.000 1.103 50 F CA 2.102 60.055 58.000 -0.077 0.000 1.228 50 F CB -0.227 38.688 39.000 -0.141 0.000 0.984 50 F HN -0.057 nan 8.300 nan 0.000 0.477 51 V N 0.432 120.298 119.914 -0.079 0.000 2.332 51 V HA -0.341 3.781 4.120 0.004 0.000 0.248 51 V C 2.013 178.034 176.094 -0.123 0.000 1.055 51 V CA 2.367 64.559 62.300 -0.180 0.000 1.038 51 V CB -0.736 31.118 31.823 0.052 0.000 0.651 51 V HN 0.416 nan 8.190 nan 0.000 0.450 52 D N -0.527 119.894 120.400 0.035 0.000 2.144 52 D HA -0.194 4.449 4.640 0.004 0.000 0.199 52 D C 2.149 178.450 176.300 0.002 0.000 0.984 52 D CA 1.590 55.671 54.000 0.135 0.000 0.834 52 D CB -0.136 40.813 40.800 0.249 0.000 0.955 52 D HN 0.388 nan 8.370 nan 0.000 0.465 53 M N -0.720 118.829 119.600 -0.085 0.000 2.175 53 M HA -0.105 4.378 4.480 0.004 0.000 0.264 53 M C 2.166 178.321 176.300 -0.241 0.000 1.063 53 M CA 0.651 55.873 55.300 -0.131 0.000 1.119 53 M CB 0.054 32.588 32.600 -0.110 0.000 1.377 53 M HN -0.034 nan 8.290 nan 0.000 0.415 54 V N 0.169 119.833 119.914 -0.416 0.000 2.358 54 V HA -0.248 3.874 4.120 0.004 0.000 0.246 54 V C 2.534 178.460 176.094 -0.280 0.000 1.047 54 V CA 1.329 63.379 62.300 -0.418 0.000 1.035 54 V CB -0.495 30.976 31.823 -0.587 0.000 0.658 54 V HN 0.454 nan 8.190 nan 0.000 0.452 55 M N -0.632 118.813 119.600 -0.258 0.000 2.086 55 M HA -0.119 4.363 4.480 0.004 0.000 0.261 55 M C 2.287 178.504 176.300 -0.138 0.000 1.067 55 M CA 1.628 56.766 55.300 -0.269 0.000 1.116 55 M CB -1.217 30.968 32.600 -0.690 0.000 1.348 55 M HN 0.345 nan 8.290 nan 0.000 0.407 56 E N -0.031 120.085 120.200 -0.140 0.000 2.077 56 E HA -0.175 4.178 4.350 0.004 0.000 0.193 56 E C 1.721 178.276 176.600 -0.076 0.000 0.989 56 E CA 0.809 57.161 56.400 -0.079 0.000 0.800 56 E CB -0.740 28.910 29.700 -0.083 0.000 0.746 56 E HN 0.578 nan 8.360 nan 0.000 0.452 57 N N 0.654 119.283 118.700 -0.118 0.000 2.364 57 N HA -0.145 4.598 4.740 0.004 0.000 0.183 57 N C 1.231 176.636 175.510 -0.175 0.000 1.022 57 N CA 0.743 53.715 53.050 -0.130 0.000 0.883 57 N CB 0.042 38.443 38.487 -0.145 0.000 0.965 57 N HN 0.079 nan 8.380 nan 0.000 0.438 58 N N -1.222 117.340 118.700 -0.230 0.000 2.322 58 N HA 0.121 4.863 4.740 0.004 0.000 0.181 58 N C -0.308 174.846 175.510 -0.592 0.000 1.088 58 N CA 0.230 53.031 53.050 -0.414 0.000 0.885 58 N CB 0.355 38.518 38.487 -0.540 0.000 1.013 58 N HN 0.034 nan 8.380 nan 0.000 0.472 59 F N 1.035 120.861 119.950 -0.207 0.000 2.772 59 F HA 0.321 4.852 4.527 0.006 0.000 0.302 59 F C -0.034 175.702 175.800 -0.106 0.000 1.136 59 F CA -0.329 57.574 58.000 -0.160 0.000 1.322 59 F CB -0.016 38.872 39.000 -0.186 0.000 0.967 59 F HN -0.111 nan 8.300 nan 0.000 0.513 60 E N 0.109 120.300 120.200 -0.016 0.000 2.476 60 E HA -0.357 3.995 4.350 0.004 0.000 0.251 60 E C -0.043 176.563 176.600 0.011 0.000 1.130 60 E CA 0.694 57.087 56.400 -0.012 0.000 0.736 60 E CB -2.011 27.685 29.700 -0.007 0.000 1.298 60 E HN 0.724 nan 8.360 nan 0.000 0.400 61 N N -0.690 118.014 118.700 0.006 0.000 2.693 61 N HA -0.240 4.503 4.740 0.004 0.000 0.249 61 N C -0.301 175.218 175.510 0.014 0.000 1.119 61 N CA 1.304 54.353 53.050 -0.002 0.000 0.717 61 N CB -0.369 38.121 38.487 0.004 0.000 1.071 61 N HN 0.328 nan 8.380 nan 0.000 0.555 62 K N 0.367 120.793 120.400 0.043 0.000 2.132 62 K HA 0.475 4.797 4.320 0.004 0.000 0.241 62 K C 0.658 177.288 176.600 0.050 0.000 1.000 62 K CA -0.769 55.551 56.287 0.055 0.000 0.911 62 K CB 1.280 33.825 32.500 0.075 0.000 1.093 62 K HN 0.041 nan 8.250 nan 0.000 0.460 63 I N 2.454 123.060 120.570 0.059 0.000 2.815 63 I HA -0.088 4.085 4.170 0.004 0.000 0.291 63 I C -0.219 175.891 176.117 -0.012 0.000 1.209 63 I CA 0.559 61.883 61.300 0.039 0.000 1.431 63 I CB -0.170 37.835 38.000 0.008 0.000 1.351 63 I HN 0.579 nan 8.210 nan 0.000 0.585 64 Y N 3.783 123.998 120.300 -0.143 0.000 2.670 64 Y HA 0.695 5.248 4.550 0.005 0.000 0.334 64 Y C -0.878 174.894 175.900 -0.214 0.000 1.185 64 Y CA -1.584 56.340 58.100 -0.294 0.000 1.053 64 Y CB 1.197 39.290 38.460 -0.611 0.000 1.298 64 Y HN 0.443 nan 8.280 nan 0.000 0.459 65 R N 2.134 122.571 120.500 -0.106 0.000 2.507 65 R HA 0.581 4.923 4.340 0.004 0.000 0.298 65 R C -1.752 174.481 176.300 -0.112 0.000 1.087 65 R CA -0.385 55.620 56.100 -0.158 0.000 0.917 65 R CB 1.449 31.616 30.300 -0.221 0.000 1.173 65 R HN 0.860 nan 8.270 nan 0.000 0.472 66 S N 3.807 119.528 115.700 0.035 0.000 2.473 66 S HA 0.423 4.896 4.470 0.004 0.000 0.307 66 S C -0.722 173.951 174.600 0.121 0.000 1.094 66 S CA -0.686 57.556 58.200 0.070 0.000 1.070 66 S CB 0.558 63.880 63.200 0.202 0.000 1.019 66 S HN 0.515 nan 8.310 nan 0.000 0.480 67 W N 4.900 126.343 121.300 0.239 0.000 2.170 67 W HA 0.387 5.045 4.660 -0.002 0.000 0.342 67 W C 0.660 177.309 176.519 0.217 0.000 1.294 67 W CA -0.710 56.791 57.345 0.259 0.000 1.246 67 W CB 0.387 29.963 29.460 0.193 0.000 1.156 67 W HN 0.598 nan 8.180 nan 0.000 0.572 68 I N -0.509 120.395 120.570 0.556 0.000 3.206 68 I HA 0.767 4.939 4.170 0.004 0.000 0.313 68 I C 0.686 177.036 176.117 0.387 0.000 1.103 68 I CA -1.451 60.022 61.300 0.288 0.000 0.985 68 I CB 1.849 39.824 38.000 -0.041 0.000 1.240 68 I HN 0.492 nan 8.210 nan 0.000 0.464 69 G N 3.554 112.482 108.800 0.213 0.000 3.581 69 G HA2 0.479 4.441 3.960 0.004 0.000 0.255 69 G HA3 0.479 4.441 3.960 0.004 0.000 0.255 69 G C -0.357 174.713 174.900 0.284 0.000 1.121 69 G CA -0.164 45.101 45.100 0.276 0.000 1.739 69 G HN 0.385 nan 8.290 nan 0.000 0.646 70 L N 0.033 121.453 121.223 0.328 0.000 2.386 70 L HA 0.663 5.006 4.340 0.004 0.000 0.271 70 L C -0.263 176.633 176.870 0.043 0.000 0.993 70 L CA -0.945 53.937 54.840 0.070 0.000 0.819 70 L CB 2.803 44.617 42.059 -0.409 0.000 1.294 70 L HN 0.085 nan 8.230 nan 0.000 0.414 71 K N 4.176 124.484 120.400 -0.154 0.000 2.523 71 K HA 0.691 5.014 4.320 0.004 0.000 0.257 71 K C -1.703 174.823 176.600 -0.123 0.000 0.932 71 K CA -0.596 55.454 56.287 -0.396 0.000 0.812 71 K CB 2.654 34.484 32.500 -1.116 0.000 1.326 71 K HN 0.663 nan 8.250 nan 0.000 0.433 72 I N 0.506 121.048 120.570 -0.046 0.000 2.545 72 I HA 0.594 4.766 4.170 0.004 0.000 0.292 72 I C -1.065 175.007 176.117 -0.076 0.000 1.040 72 I CA -0.634 60.654 61.300 -0.020 0.000 1.068 72 I CB 2.062 40.109 38.000 0.079 0.000 1.251 72 I HN 0.765 nan 8.210 nan 0.000 0.424 73 E N 3.668 123.828 120.200 -0.067 0.000 2.408 73 E HA 0.339 4.692 4.350 0.004 0.000 0.275 73 E C -1.332 175.246 176.600 -0.037 0.000 0.935 73 E CA -1.003 55.360 56.400 -0.061 0.000 0.775 73 E CB 2.059 31.707 29.700 -0.086 0.000 1.277 73 E HN 0.836 nan 8.360 nan 0.000 0.455 74 N N 0.898 119.594 118.700 -0.005 0.000 2.214 74 N HA 0.094 4.837 4.740 0.004 0.000 0.214 74 N C -0.471 175.056 175.510 0.028 0.000 1.132 74 N CA -0.567 52.497 53.050 0.022 0.000 0.856 74 N CB 0.600 39.119 38.487 0.054 0.000 1.020 74 N HN 0.236 nan 8.380 nan 0.000 0.509 75 K N 1.121 121.470 120.400 -0.086 0.000 2.358 75 K HA 0.458 4.781 4.320 0.004 0.000 0.260 75 K C 0.069 176.549 176.600 -0.199 0.000 0.956 75 K CA -0.010 56.106 56.287 -0.285 0.000 0.834 75 K CB 1.434 33.557 32.500 -0.629 0.000 1.102 75 K HN 0.262 nan 8.250 nan 0.000 0.431 76 G N 2.072 110.778 108.800 -0.157 0.000 2.627 76 G HA2 -0.218 3.744 3.960 0.004 0.000 0.214 76 G HA3 -0.218 3.744 3.960 0.004 0.000 0.214 76 G C 0.101 174.973 174.900 -0.046 0.000 1.331 76 G CA -0.538 44.505 45.100 -0.095 0.000 0.891 76 G HN 0.538 nan 8.290 nan 0.000 0.539 77 Q N -0.248 119.539 119.800 -0.021 0.000 2.451 77 Q HA 0.056 4.398 4.340 0.004 0.000 0.206 77 Q C 2.204 178.199 176.000 -0.007 0.000 0.947 77 Q CA 0.561 56.365 55.803 0.001 0.000 0.937 77 Q CB 0.065 28.815 28.738 0.021 0.000 1.025 77 Q HN 0.494 nan 8.270 nan 0.000 0.511 78 R N 1.421 121.909 120.500 -0.021 0.000 2.515 78 R HA 0.079 4.422 4.340 0.004 0.000 0.294 78 R C -0.004 176.275 176.300 -0.034 0.000 1.021 78 R CA 0.031 56.119 56.100 -0.019 0.000 1.081 78 R CB 0.129 30.422 30.300 -0.012 0.000 1.263 78 R HN 0.102 nan 8.270 nan 0.000 0.557 79 S N -0.160 115.514 115.700 -0.044 0.000 2.617 79 S HA -0.015 4.457 4.470 0.004 0.000 0.259 79 S C 0.692 175.264 174.600 -0.047 0.000 1.301 79 S CA -0.312 57.856 58.200 -0.053 0.000 0.984 79 S CB 0.494 63.657 63.200 -0.062 0.000 0.954 79 S HN 0.534 nan 8.310 nan 0.000 0.572 80 N N -0.044 118.629 118.700 -0.045 0.000 2.416 80 N HA 0.183 4.926 4.740 0.004 0.000 0.215 80 N C -0.469 175.004 175.510 -0.062 0.000 1.208 80 N CA -0.345 52.681 53.050 -0.040 0.000 0.834 80 N CB -0.527 37.948 38.487 -0.020 0.000 1.072 80 N HN 0.438 nan 8.380 nan 0.000 0.472 81 L N 0.545 121.714 121.223 -0.090 0.000 2.330 81 L HA 0.507 4.849 4.340 0.004 0.000 0.271 81 L C -0.259 176.509 176.870 -0.170 0.000 1.013 81 L CA -1.058 53.689 54.840 -0.154 0.000 0.816 81 L CB 1.730 43.663 42.059 -0.209 0.000 1.287 81 L HN 0.367 nan 8.230 nan 0.000 0.435 82 E N 0.685 120.750 120.200 -0.225 0.000 2.392 82 E HA 0.357 4.709 4.350 0.004 0.000 0.279 82 E C -2.085 174.381 176.600 -0.223 0.000 0.964 82 E CA -0.947 55.352 56.400 -0.169 0.000 0.777 82 E CB 1.301 30.975 29.700 -0.043 0.000 1.249 82 E HN 0.389 nan 8.360 nan 0.000 0.449 83 W N 1.621 122.936 121.300 0.025 0.000 2.417 83 W HA 0.230 4.897 4.660 0.013 0.000 0.317 83 W C 1.674 178.206 176.519 0.022 0.000 1.121 83 W CA -0.299 57.062 57.345 0.027 0.000 1.208 83 W CB 2.039 31.517 29.460 0.031 0.000 1.253 83 W HN 0.788 nan 8.180 nan 0.000 0.533 84 S N -0.126 115.752 115.700 0.296 0.000 2.442 84 S HA -0.268 4.204 4.470 0.004 0.000 0.236 84 S C 1.094 175.779 174.600 0.142 0.000 1.007 84 S CA 1.741 60.043 58.200 0.169 0.000 0.965 84 S CB -0.307 62.973 63.200 0.134 0.000 0.773 84 S HN 0.638 nan 8.310 nan 0.000 0.504 85 D N 0.259 120.754 120.400 0.159 0.000 2.328 85 D HA 0.258 4.901 4.640 0.004 0.000 0.226 85 D C 1.387 177.741 176.300 0.089 0.000 1.066 85 D CA 0.469 54.521 54.000 0.086 0.000 0.861 85 D CB -0.739 40.078 40.800 0.029 0.000 0.912 85 D HN 0.550 nan 8.370 nan 0.000 0.521 86 G N 0.374 109.257 108.800 0.137 0.000 2.189 86 G HA2 -0.324 3.639 3.960 0.004 0.000 0.267 86 G HA3 -0.324 3.639 3.960 0.004 0.000 0.267 86 G C 0.481 175.459 174.900 0.130 0.000 0.975 86 G CA 0.663 45.835 45.100 0.120 0.000 0.644 86 G HN 0.846 nan 8.290 nan 0.000 0.537 87 S N 0.010 115.796 115.700 0.143 0.000 2.600 87 S HA 0.641 5.113 4.470 0.004 0.000 0.265 87 S C 0.845 175.595 174.600 0.249 0.000 1.325 87 S CA 0.520 58.788 58.200 0.113 0.000 1.002 87 S CB 1.533 64.714 63.200 -0.032 0.000 0.921 87 S HN 1.890 nan 8.310 nan 0.000 0.554 88 S N 1.176 116.988 115.700 0.186 0.000 2.603 88 S HA 0.355 4.827 4.470 0.004 0.000 0.268 88 S C 0.256 175.055 174.600 0.331 0.000 1.317 88 S CA -0.982 57.340 58.200 0.202 0.000 1.012 88 S CB -0.069 63.203 63.200 0.120 0.000 0.926 88 S HN 0.606 nan 8.310 nan 0.000 0.539 89 I N 3.314 124.037 120.570 0.254 0.000 2.357 89 I HA 0.100 4.272 4.170 0.004 0.000 0.300 89 I C 1.256 177.497 176.117 0.206 0.000 1.159 89 I CA 0.077 61.533 61.300 0.259 0.000 1.339 89 I CB -0.746 37.294 38.000 0.067 0.000 1.458 89 I HN 0.932 nan 8.210 nan 0.000 0.577 90 S N 4.815 120.674 115.700 0.265 0.000 2.523 90 S HA 0.133 4.606 4.470 0.004 0.000 0.217 90 S C 0.054 174.814 174.600 0.265 0.000 0.996 90 S CA -0.184 58.135 58.200 0.198 0.000 0.921 90 S CB 0.168 63.462 63.200 0.156 0.000 0.829 90 S HN 0.516 nan 8.310 nan 0.000 0.495 91 Y N 1.091 121.493 120.300 0.171 0.000 2.482 91 Y HA 0.589 5.142 4.550 0.006 0.000 0.334 91 Y C -1.786 174.247 175.900 0.221 0.000 1.091 91 Y CA -0.856 57.341 58.100 0.161 0.000 1.027 91 Y CB 1.278 39.816 38.460 0.131 0.000 1.306 91 Y HN 0.144 nan 8.280 nan 0.000 0.446 92 E N 3.378 123.255 120.200 -0.538 0.000 2.314 92 E HA 0.306 4.658 4.350 0.004 0.000 0.272 92 E C -1.554 174.699 176.600 -0.580 0.000 0.884 92 E CA -1.024 55.158 56.400 -0.364 0.000 0.753 92 E CB 1.951 31.644 29.700 -0.011 0.000 1.213 92 E HN 0.471 nan 8.360 nan 0.000 0.432 93 N N 2.743 121.264 118.700 -0.299 0.000 2.672 93 N HA 0.216 4.959 4.740 0.004 0.000 0.295 93 N C -1.494 173.979 175.510 -0.063 0.000 1.924 93 N CA -0.128 52.821 53.050 -0.168 0.000 0.851 93 N CB 0.331 38.800 38.487 -0.029 0.000 1.281 93 N HN 0.410 nan 8.380 nan 0.000 0.494 94 L N 1.430 122.586 121.223 -0.111 0.000 2.453 94 L HA 0.113 4.456 4.340 0.004 0.000 0.272 94 L C 1.534 178.360 176.870 -0.073 0.000 1.182 94 L CA -0.257 54.535 54.840 -0.081 0.000 0.858 94 L CB 0.461 42.438 42.059 -0.138 0.000 1.120 94 L HN 0.403 nan 8.230 nan 0.000 0.474 95 Y N 2.630 122.874 120.300 -0.094 0.000 2.145 95 Y HA -0.179 4.369 4.550 -0.004 0.000 0.286 95 Y C 1.373 177.207 175.900 -0.110 0.000 1.145 95 Y CA 0.932 58.981 58.100 -0.084 0.000 1.148 95 Y CB 0.163 38.591 38.460 -0.052 0.000 0.981 95 Y HN 0.681 nan 8.280 nan 0.000 0.507 96 E N 3.126 123.231 120.200 -0.158 0.000 2.404 96 E HA 0.131 4.483 4.350 0.004 0.000 0.261 96 E C -2.390 174.028 176.600 -0.304 0.000 1.074 96 E CA -1.804 54.462 56.400 -0.222 0.000 0.917 96 E CB 0.009 29.680 29.700 -0.048 0.000 0.965 96 E HN 0.163 nan 8.360 nan 0.000 0.433 97 P HA -0.001 nan 4.420 nan 0.000 0.274 97 P C -1.016 176.157 177.300 -0.212 0.000 1.246 97 P CA -0.270 62.659 63.100 -0.285 0.000 0.795 97 P CB 0.272 31.863 31.700 -0.181 0.000 1.006 98 Y N 0.840 121.091 120.300 -0.081 0.000 2.526 98 Y HA 0.229 4.780 4.550 0.002 0.000 0.330 98 Y C 1.133 176.995 175.900 -0.064 0.000 1.156 98 Y CA 0.800 58.858 58.100 -0.070 0.000 1.419 98 Y CB -0.106 38.317 38.460 -0.062 0.000 1.250 98 Y HN 0.201 nan 8.280 nan 0.000 0.540 99 M N 3.221 122.887 119.600 0.110 0.000 2.578 99 M HA 0.400 4.883 4.480 0.004 0.000 0.276 99 M C -1.277 175.017 176.300 -0.009 0.000 1.245 99 M CA -0.865 54.450 55.300 0.026 0.000 0.871 99 M CB 3.600 36.197 32.600 -0.005 0.000 1.722 99 M HN 0.597 nan 8.290 nan 0.000 0.473 100 E N 1.201 121.376 120.200 -0.042 0.000 2.293 100 E HA 0.674 5.026 4.350 0.004 0.000 0.270 100 E C -1.765 174.766 176.600 -0.115 0.000 0.879 100 E CA -1.176 55.171 56.400 -0.088 0.000 0.756 100 E CB 2.857 32.490 29.700 -0.111 0.000 1.208 100 E HN 0.508 nan 8.360 nan 0.000 0.428 101 K N 1.683 121.986 120.400 -0.163 0.000 2.471 101 K HA 0.478 4.800 4.320 0.004 0.000 0.252 101 K C -1.297 175.115 176.600 -0.313 0.000 0.938 101 K CA -0.696 55.461 56.287 -0.216 0.000 0.796 101 K CB 2.018 34.372 32.500 -0.243 0.000 1.161 101 K HN 0.532 nan 8.250 nan 0.000 0.425 102 c N 2.522 120.935 118.600 -0.311 0.000 2.376 102 c HA 0.570 5.142 4.570 0.004 0.000 0.335 102 c C -0.373 173.705 174.090 -0.020 0.000 1.229 102 c CA -0.831 55.256 56.329 -0.403 0.000 1.867 102 c CB -0.221 41.840 42.510 -0.749 0.000 2.319 102 c HN 0.656 nan 8.230 nan 0.000 0.515 103 F N 3.109 123.111 119.950 0.086 0.000 2.397 103 F HA 0.782 5.302 4.527 -0.012 0.000 0.331 103 F C 0.225 176.312 175.800 0.478 0.000 1.090 103 F CA -0.685 57.478 58.000 0.272 0.000 1.065 103 F CB 1.039 40.145 39.000 0.177 0.000 1.184 103 F HN 0.388 nan 8.300 nan 0.000 0.499 104 L N 0.880 122.415 121.223 0.520 0.000 2.409 104 L HA 0.704 5.046 4.340 0.004 0.000 0.255 104 L C -0.890 176.153 176.870 0.289 0.000 1.027 104 L CA -1.422 53.633 54.840 0.359 0.000 0.834 104 L CB 1.798 43.918 42.059 0.101 0.000 1.426 104 L HN 0.603 nan 8.230 nan 0.000 0.411 105 M N 0.097 119.821 119.600 0.206 0.000 2.180 105 M HA 0.583 5.066 4.480 0.004 0.000 0.350 105 M C -1.261 175.073 176.300 0.057 0.000 1.125 105 M CA -0.089 55.361 55.300 0.251 0.000 1.031 105 M CB 1.590 34.365 32.600 0.292 0.000 1.623 105 M HN 0.683 nan 8.290 nan 0.000 0.451 106 D N 2.938 123.335 120.400 -0.005 0.000 2.460 106 D HA 0.159 4.801 4.640 0.004 0.000 0.232 106 D C -1.222 174.917 176.300 -0.267 0.000 1.079 106 D CA -0.055 53.809 54.000 -0.226 0.000 0.864 106 D CB 0.672 41.270 40.800 -0.337 0.000 1.048 106 D HN 0.730 nan 8.370 nan 0.000 0.523 107 H N 4.366 123.060 119.070 -0.626 0.000 2.864 107 H HA 0.135 4.693 4.556 0.005 0.000 0.281 107 H C 0.246 175.376 175.328 -0.330 0.000 1.093 107 H CA 0.194 55.924 56.048 -0.530 0.000 1.453 107 H CB 1.005 30.205 29.762 -0.936 0.000 1.462 107 H HN 0.484 nan 8.280 nan 0.000 0.480 108 Q N 3.039 122.624 119.800 -0.358 0.000 2.525 108 Q HA 0.064 4.406 4.340 0.004 0.000 0.203 108 Q C 0.174 176.033 176.000 -0.236 0.000 0.947 108 Q CA 0.568 56.249 55.803 -0.204 0.000 0.881 108 Q CB 0.331 28.974 28.738 -0.158 0.000 1.049 108 Q HN 0.656 nan 8.270 nan 0.000 0.600 109 S N -0.790 114.715 115.700 -0.325 0.000 2.668 109 S HA 0.660 5.132 4.470 0.004 0.000 0.277 109 S C 0.087 174.508 174.600 -0.298 0.000 1.170 109 S CA 0.102 58.151 58.200 -0.252 0.000 0.994 109 S CB 1.950 65.086 63.200 -0.107 0.000 1.051 109 S HN 0.653 nan 8.310 nan 0.000 0.484 110 G N 1.855 110.477 108.800 -0.296 0.000 2.660 110 G HA2 0.002 3.964 3.960 0.004 0.000 0.215 110 G HA3 0.002 3.964 3.960 0.004 0.000 0.215 110 G C -0.637 174.144 174.900 -0.199 0.000 1.345 110 G CA -0.445 44.561 45.100 -0.157 0.000 0.877 110 G HN 1.730 nan 8.290 nan 0.000 0.549 111 L N 2.913 124.106 121.223 -0.049 0.000 2.534 111 L HA 0.466 4.809 4.340 0.004 0.000 0.271 111 L C -1.222 175.645 176.870 -0.006 0.000 1.178 111 L CA -0.937 53.920 54.840 0.029 0.000 0.907 111 L CB -0.006 42.081 42.059 0.046 0.000 1.164 111 L HN 0.516 nan 8.230 nan 0.000 0.482 112 P HA 0.103 nan 4.420 nan 0.000 0.271 112 P C -0.886 176.519 177.300 0.175 0.000 1.216 112 P CA -0.146 62.998 63.100 0.073 0.000 0.771 112 P CB 0.433 32.211 31.700 0.129 0.000 0.864 113 K N 1.904 122.396 120.400 0.154 0.000 2.102 113 K HA 0.249 4.571 4.320 0.004 0.000 0.244 113 K C -0.273 176.619 176.600 0.486 0.000 1.021 113 K CA -0.027 56.333 56.287 0.122 0.000 0.913 113 K CB 0.521 33.043 32.500 0.036 0.000 1.062 113 K HN 0.489 nan 8.250 nan 0.000 0.485 114 W N 1.993 123.403 121.300 0.183 0.000 2.329 114 W HA 0.314 4.973 4.660 -0.001 0.000 0.312 114 W C 0.552 177.221 176.519 0.250 0.000 1.054 114 W CA -0.522 56.988 57.345 0.276 0.000 1.245 114 W CB -0.046 29.577 29.460 0.271 0.000 1.255 114 W HN 0.385 nan 8.180 nan 0.000 0.436 115 H N 1.031 120.312 119.070 0.353 0.000 2.651 115 H HA 0.447 5.013 4.556 0.016 0.000 0.353 115 H C 0.229 175.565 175.328 0.013 0.000 1.178 115 H CA -0.460 55.678 56.048 0.150 0.000 1.224 115 H CB 2.277 32.081 29.762 0.071 0.000 1.702 115 H HN 0.135 nan 8.280 nan 0.000 0.550 116 T N -0.658 113.860 114.554 -0.059 0.000 2.928 116 T HA 0.747 5.099 4.350 0.004 0.000 0.284 116 T C -0.083 174.575 174.700 -0.070 0.000 1.008 116 T CA -0.854 61.054 62.100 -0.321 0.000 1.057 116 T CB 1.810 70.383 68.868 -0.492 0.000 1.018 116 T HN 0.721 nan 8.240 nan 0.000 0.493 117 A N 1.037 123.841 122.820 -0.027 0.000 2.610 117 A HA 0.593 4.916 4.320 0.004 0.000 0.291 117 A C -0.907 176.741 177.584 0.106 0.000 1.086 117 A CA -0.933 51.152 52.037 0.081 0.000 0.677 117 A CB 1.220 20.317 19.000 0.162 0.000 1.278 117 A HN 0.853 nan 8.150 nan 0.000 0.414 118 D N 0.656 121.123 120.400 0.112 0.000 2.502 118 D HA 0.030 4.673 4.640 0.004 0.000 0.249 118 D C 1.270 177.711 176.300 0.234 0.000 1.188 118 D CA 0.123 54.192 54.000 0.114 0.000 0.890 118 D CB 0.341 41.200 40.800 0.098 0.000 1.140 118 D HN 0.416 nan 8.370 nan 0.000 0.505 119 c N 3.667 122.323 118.600 0.092 0.000 2.409 119 c HA -0.096 4.476 4.570 0.004 0.000 0.284 119 c C 1.882 176.052 174.090 0.134 0.000 1.354 119 c CA 0.266 56.601 56.329 0.009 0.000 1.787 119 c CB -0.634 41.800 42.510 -0.127 0.000 1.900 119 c HN 0.649 nan 8.230 nan 0.000 0.520 120 E N 0.883 121.180 120.200 0.161 0.000 2.489 120 E HA 0.072 4.424 4.350 0.004 0.000 0.193 120 E C 0.550 177.291 176.600 0.234 0.000 1.057 120 E CA 0.086 56.585 56.400 0.165 0.000 0.866 120 E CB -0.324 29.433 29.700 0.094 0.000 0.916 120 E HN 0.712 nan 8.360 nan 0.000 0.500 121 E N 1.395 121.797 120.200 0.336 0.000 2.415 121 E HA 0.023 4.375 4.350 0.004 0.000 0.262 121 E C -0.079 176.735 176.600 0.357 0.000 1.038 121 E CA 0.445 57.005 56.400 0.267 0.000 0.921 121 E CB 0.636 30.440 29.700 0.172 0.000 0.950 121 E HN -0.112 nan 8.360 nan 0.000 0.438 122 K N 3.035 123.545 120.400 0.183 0.000 2.281 122 K HA 0.278 4.600 4.320 0.004 0.000 0.272 122 K C -0.799 175.832 176.600 0.051 0.000 1.048 122 K CA -0.172 56.220 56.287 0.175 0.000 0.898 122 K CB 0.681 33.250 32.500 0.115 0.000 1.128 122 K HN 0.421 nan 8.250 nan 0.000 0.460 123 N N 0.319 119.035 118.700 0.027 0.000 2.312 123 N HA 0.278 5.020 4.740 0.004 0.000 0.296 123 N C -0.443 175.111 175.510 0.074 0.000 1.193 123 N CA -0.946 51.982 53.050 -0.203 0.000 0.773 123 N CB 1.851 39.812 38.487 -0.877 0.000 1.435 123 N HN 0.226 nan 8.380 nan 0.000 0.484 124 V N -0.530 119.405 119.914 0.034 0.000 3.376 124 V HA 0.591 4.714 4.120 0.004 0.000 0.303 124 V C -0.408 175.860 176.094 0.290 0.000 1.100 124 V CA 0.232 62.613 62.300 0.136 0.000 1.126 124 V CB -0.239 31.568 31.823 -0.026 0.000 1.085 124 V HN 0.720 nan 8.190 nan 0.000 0.480 125 F N -0.002 120.027 119.950 0.133 0.000 2.817 125 F HA 0.768 5.297 4.527 0.003 0.000 0.317 125 F C -0.858 175.064 175.800 0.204 0.000 1.168 125 F CA -1.343 56.771 58.000 0.190 0.000 0.911 125 F CB 1.970 41.134 39.000 0.273 0.000 1.337 125 F HN 0.835 nan 8.300 nan 0.000 0.464 126 M N 2.151 121.947 119.600 0.327 0.000 2.393 126 M HA 0.684 5.166 4.480 0.004 0.000 0.299 126 M C -1.936 174.611 176.300 0.412 0.000 1.103 126 M CA -0.258 55.183 55.300 0.235 0.000 0.910 126 M CB 1.869 34.561 32.600 0.153 0.000 1.659 126 M HN 0.904 nan 8.290 nan 0.000 0.445 127 c N 3.056 121.901 118.600 0.409 0.000 2.365 127 c HA 0.736 5.309 4.570 0.004 0.000 0.349 127 c C -0.311 174.069 174.090 0.484 0.000 1.191 127 c CA -0.662 55.962 56.329 0.491 0.000 2.114 127 c CB 1.437 44.335 42.510 0.647 0.000 2.367 127 c HN 0.851 nan 8.230 nan 0.000 0.530 128 K N 1.580 122.256 120.400 0.459 0.000 2.498 128 K HA 0.739 5.061 4.320 0.004 0.000 0.254 128 K C -1.520 175.287 176.600 0.346 0.000 0.933 128 K CA -0.324 56.111 56.287 0.247 0.000 0.806 128 K CB 1.644 34.166 32.500 0.037 0.000 1.301 128 K HN 0.756 nan 8.250 nan 0.000 0.432 129 F N -0.392 119.602 119.950 0.072 0.000 2.686 129 F HA 0.392 4.921 4.527 0.003 0.000 0.311 129 F C -1.309 174.514 175.800 0.039 0.000 1.128 129 F CA -1.081 56.944 58.000 0.041 0.000 0.946 129 F CB 1.430 40.371 39.000 -0.097 0.000 1.336 129 F HN 0.442 nan 8.300 nan 0.000 0.457 130 Q N 2.392 122.296 119.800 0.173 0.000 2.256 130 Q HA 0.515 4.857 4.340 0.004 0.000 0.254 130 Q C -0.916 175.036 176.000 -0.081 0.000 0.916 130 Q CA -0.752 54.934 55.803 -0.196 0.000 0.932 130 Q CB 1.329 29.946 28.738 -0.203 0.000 1.207 130 Q HN 0.838 nan 8.270 nan 0.000 0.426 131 L N 5.350 126.420 121.223 -0.255 0.000 2.483 131 L HA 0.200 4.543 4.340 0.004 0.000 0.275 131 L C -1.557 175.260 176.870 -0.089 0.000 1.220 131 L CA -1.421 53.351 54.840 -0.113 0.000 0.833 131 L CB -0.136 41.827 42.059 -0.161 0.000 1.102 131 L HN 0.681 nan 8.230 nan 0.000 0.490 132 P HA 0.000 nan 4.420 nan 0.000 0.216 132 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 132 P CB 0.000 31.682 31.700 -0.030 0.000 0.726