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 1u79_1_D DATA FIRST_RESID 5 DATA SEQUENCE cEFSVSPSGL AFcDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GcKGGScLIP PASVLLFDIE YIGKA 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 173.888 174.090 -0.337 0.000 1.270 5 c CA 0.000 56.147 56.329 -0.304 0.000 1.963 5 c CB 0.000 42.307 42.510 -0.338 0.000 2.134 6 E N 0.889 120.870 120.200 -0.365 0.000 5.041 6 E HA -0.140 4.210 4.350 0.000 0.000 0.185 6 E C -0.478 175.961 176.600 -0.267 0.000 1.775 6 E CA 0.398 56.651 56.400 -0.245 0.000 1.128 6 E CB -1.718 27.897 29.700 -0.140 0.000 1.025 6 E HN 0.693 nan 8.360 nan 0.000 0.332 7 F N 2.256 122.148 119.950 -0.096 0.000 2.490 7 F HA 0.211 4.739 4.527 0.000 0.000 0.336 7 F C 1.626 177.314 175.800 -0.186 0.000 1.178 7 F CA 0.792 58.705 58.000 -0.145 0.000 1.301 7 F CB 1.011 39.973 39.000 -0.063 0.000 1.175 7 F HN 0.317 nan 8.300 nan 0.000 0.593 8 S N 1.917 117.570 115.700 -0.077 0.000 2.438 8 S HA 0.525 4.995 4.470 0.000 0.000 0.316 8 S C -1.001 173.640 174.600 0.068 0.000 1.084 8 S CA -0.752 57.379 58.200 -0.116 0.000 1.107 8 S CB 0.406 63.364 63.200 -0.404 0.000 0.981 8 S HN 0.357 nan 8.310 nan 0.000 0.466 9 V N 5.965 125.931 119.914 0.087 0.000 2.364 9 V HA 0.404 4.524 4.120 0.000 0.000 0.272 9 V C 0.775 176.929 176.094 0.101 0.000 1.036 9 V CA -0.604 61.748 62.300 0.087 0.000 0.880 9 V CB 0.867 32.719 31.823 0.049 0.000 0.991 9 V HN 0.997 nan 8.190 nan 0.000 0.460 10 S N 5.475 121.245 115.700 0.117 0.000 2.624 10 S HA 0.366 4.836 4.470 0.000 0.000 0.263 10 S C -1.594 173.037 174.600 0.051 0.000 1.287 10 S CA -1.049 57.208 58.200 0.094 0.000 0.990 10 S CB 0.977 64.229 63.200 0.087 0.000 0.950 10 S HN 0.494 nan 8.310 nan 0.000 0.561 11 P HA -0.133 nan 4.420 nan 0.000 0.216 11 P C 1.626 178.935 177.300 0.016 0.000 1.150 11 P CA 1.788 64.903 63.100 0.024 0.000 0.843 11 P CB -0.187 31.524 31.700 0.018 0.000 0.787 12 S N -2.396 113.312 115.700 0.013 0.000 2.522 12 S HA 0.169 4.639 4.470 0.000 0.000 0.227 12 S C 1.753 176.355 174.600 0.003 0.000 0.986 12 S CA 0.863 59.066 58.200 0.005 0.000 0.929 12 S CB -0.992 62.207 63.200 -0.001 0.000 0.769 12 S HN 0.313 nan 8.310 nan 0.000 0.529 13 G N 0.299 109.104 108.800 0.010 0.000 2.232 13 G HA2 -0.228 3.733 3.960 0.000 0.000 0.226 13 G HA3 -0.228 3.733 3.960 0.000 0.000 0.226 13 G C -0.089 174.807 174.900 -0.007 0.000 0.996 13 G CA -0.018 45.082 45.100 -0.000 0.000 0.626 13 G HN 0.696 nan 8.290 nan 0.000 0.509 14 L N 1.980 123.206 121.223 0.006 0.000 2.513 14 L HA 0.658 4.998 4.340 0.000 0.000 0.272 14 L C 0.522 177.420 176.870 0.047 0.000 1.187 14 L CA 0.584 55.430 54.840 0.011 0.000 0.895 14 L CB 0.531 42.598 42.059 0.013 0.000 1.147 14 L HN 1.072 nan 8.230 nan 0.000 0.483 15 A N 5.288 128.113 122.820 0.008 0.000 2.384 15 A HA 0.889 5.209 4.320 0.000 0.000 0.312 15 A C -1.074 176.645 177.584 0.225 0.000 1.113 15 A CA -0.413 51.660 52.037 0.060 0.000 0.779 15 A CB 1.129 20.012 19.000 -0.194 0.000 1.307 15 A HN 0.871 nan 8.150 nan 0.000 0.436 16 F N -0.997 119.067 119.950 0.188 0.000 2.711 16 F HA 0.726 5.253 4.527 0.000 0.000 0.313 16 F C -0.929 175.071 175.800 0.334 0.000 1.141 16 F CA -1.576 56.599 58.000 0.292 0.000 0.941 16 F CB 0.912 39.987 39.000 0.126 0.000 1.349 16 F HN 1.148 nan 8.300 nan 0.000 0.464 17 c N 0.591 119.218 118.600 0.046 0.000 2.871 17 c HA 0.539 5.110 4.570 0.000 0.000 0.378 17 c C -1.713 172.435 174.090 0.096 0.000 1.052 17 c CA -0.760 55.453 56.329 -0.193 0.000 1.250 17 c CB 0.882 43.241 42.510 -0.250 0.000 1.689 17 c HN 0.826 nan 8.230 nan 0.000 0.506 18 D N 2.942 123.421 120.400 0.132 0.000 2.402 18 D HA 0.164 4.805 4.640 0.000 0.000 0.235 18 D C 1.112 177.460 176.300 0.080 0.000 1.226 18 D CA 0.195 54.300 54.000 0.175 0.000 0.918 18 D CB 1.207 42.136 40.800 0.215 0.000 1.043 18 D HN 0.627 nan 8.370 nan 0.000 0.506 19 K N 0.282 120.723 120.400 0.068 0.000 2.063 19 K HA -0.035 4.285 4.320 0.000 0.000 0.208 19 K C 0.445 177.074 176.600 0.047 0.000 1.048 19 K CA 0.807 57.115 56.287 0.036 0.000 0.928 19 K CB 0.443 32.966 32.500 0.039 0.000 0.713 19 K HN 0.166 nan 8.250 nan 0.000 0.442 20 V N 1.527 121.484 119.914 0.072 0.000 2.612 20 V HA 0.140 4.261 4.120 0.000 0.000 0.301 20 V C -0.502 175.649 176.094 0.095 0.000 1.059 20 V CA -0.922 61.424 62.300 0.077 0.000 0.886 20 V CB 1.963 33.834 31.823 0.080 0.000 1.007 20 V HN -0.185 nan 8.190 nan 0.000 0.426 21 V N 3.880 123.849 119.914 0.091 0.000 2.614 21 V HA 0.476 4.597 4.120 0.000 0.000 0.291 21 V C 1.299 177.455 176.094 0.104 0.000 1.049 21 V CA 0.430 62.786 62.300 0.094 0.000 1.038 21 V CB 1.371 33.244 31.823 0.083 0.000 0.980 21 V HN 1.005 nan 8.190 nan 0.000 0.481 22 G N 2.969 111.812 108.800 0.072 0.000 2.699 22 G HA2 0.114 4.074 3.960 0.000 0.000 0.246 22 G HA3 0.114 4.074 3.960 0.000 0.000 0.246 22 G C 0.108 175.045 174.900 0.061 0.000 1.219 22 G CA 0.194 45.304 45.100 0.017 0.000 0.866 22 G HN 0.972 nan 8.290 nan 0.000 0.572 23 Y N -1.740 118.555 120.300 -0.010 0.000 2.467 23 Y HA 0.509 5.059 4.550 0.000 0.000 0.250 23 Y C 1.127 177.015 175.900 -0.020 0.000 1.155 23 Y CA -0.593 57.501 58.100 -0.011 0.000 1.249 23 Y CB -0.260 38.192 38.460 -0.013 0.000 1.146 23 Y HN 0.576 nan 8.280 nan 0.000 0.524 24 G N 1.414 109.991 108.800 -0.373 0.000 2.971 24 G HA2 0.536 4.497 3.960 0.000 0.000 0.235 24 G HA3 0.536 4.497 3.960 0.000 0.000 0.235 24 G C -2.660 172.157 174.900 -0.140 0.000 1.351 24 G CA -1.981 42.962 45.100 -0.262 0.000 1.039 24 G HN -0.040 nan 8.290 nan 0.000 0.563 25 P HA 0.180 nan 4.420 nan 0.000 0.274 25 P C -0.180 177.116 177.300 -0.008 0.000 1.246 25 P CA -0.273 62.800 63.100 -0.045 0.000 0.795 25 P CB 0.917 32.596 31.700 -0.035 0.000 1.006 26 E N 0.439 120.650 120.200 0.017 0.000 2.408 26 E HA 0.382 4.732 4.350 0.000 0.000 0.259 26 E C -0.217 176.434 176.600 0.086 0.000 1.110 26 E CA -0.957 55.471 56.400 0.047 0.000 0.929 26 E CB 0.294 29.997 29.700 0.006 0.000 0.971 26 E HN 0.449 nan 8.360 nan 0.000 0.438 27 A N 2.016 124.886 122.820 0.084 0.000 2.425 27 A HA 0.312 4.633 4.320 0.000 0.000 0.249 27 A C -0.328 177.231 177.584 -0.041 0.000 1.084 27 A CA -0.625 51.418 52.037 0.011 0.000 0.781 27 A CB 1.034 19.847 19.000 -0.312 0.000 1.019 27 A HN 0.439 nan 8.150 nan 0.000 0.490 28 V N 3.203 123.094 119.914 -0.037 0.000 2.555 28 V HA 0.408 4.529 4.120 0.000 0.000 0.302 28 V C 0.354 176.411 176.094 -0.062 0.000 1.038 28 V CA -0.960 61.314 62.300 -0.043 0.000 0.887 28 V CB 1.479 33.288 31.823 -0.024 0.000 0.991 28 V HN 1.044 nan 8.190 nan 0.000 0.434 29 K N 4.782 125.148 120.400 -0.056 0.000 2.527 29 K HA 0.277 4.597 4.320 0.000 0.000 0.278 29 K C 1.157 177.729 176.600 -0.048 0.000 0.981 29 K CA 1.251 57.506 56.287 -0.053 0.000 1.009 29 K CB 0.253 32.729 32.500 -0.040 0.000 0.895 29 K HN 1.496 nan 8.250 nan 0.000 0.493 30 G N 2.070 110.841 108.800 -0.049 0.000 2.234 30 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 30 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 30 G C 0.090 174.957 174.900 -0.055 0.000 0.987 30 G CA 0.653 45.728 45.100 -0.042 0.000 0.625 30 G HN 0.705 nan 8.290 nan 0.000 0.532 31 Q N -0.001 119.755 119.800 -0.073 0.000 2.293 31 Q HA 0.592 4.932 4.340 0.000 0.000 0.251 31 Q C 0.051 175.975 176.000 -0.126 0.000 0.930 31 Q CA -0.874 54.882 55.803 -0.077 0.000 0.893 31 Q CB 0.709 29.411 28.738 -0.059 0.000 1.215 31 Q HN 0.380 nan 8.270 nan 0.000 0.425 32 L N 6.339 127.500 121.223 -0.103 0.000 2.315 32 L HA 0.346 4.686 4.340 0.000 0.000 0.283 32 L C -0.673 176.111 176.870 -0.144 0.000 1.089 32 L CA 0.376 55.136 54.840 -0.132 0.000 0.833 32 L CB 0.149 42.167 42.059 -0.068 0.000 1.170 32 L HN 0.602 nan 8.230 nan 0.000 0.442 33 I N 1.433 121.840 120.570 -0.271 0.000 3.264 33 I HA 0.651 4.821 4.170 0.000 0.000 0.309 33 I C -0.835 175.207 176.117 -0.125 0.000 1.099 33 I CA -1.141 60.064 61.300 -0.160 0.000 0.989 33 I CB 2.010 39.930 38.000 -0.133 0.000 1.250 33 I HN 0.385 nan 8.210 nan 0.000 0.478 34 K N 1.425 121.850 120.400 0.041 0.000 2.371 34 K HA 0.856 5.176 4.320 0.000 0.000 0.251 34 K C -1.389 175.329 176.600 0.197 0.000 0.934 34 K CA -0.924 55.421 56.287 0.097 0.000 0.798 34 K CB 2.362 34.889 32.500 0.045 0.000 1.204 34 K HN 0.873 nan 8.250 nan 0.000 0.427 35 A N 2.215 125.170 122.820 0.224 0.000 2.540 35 A HA 0.405 4.726 4.320 0.000 0.000 0.297 35 A C -1.597 176.103 177.584 0.192 0.000 1.056 35 A CA -0.776 51.419 52.037 0.264 0.000 0.700 35 A CB 0.918 20.143 19.000 0.375 0.000 1.280 35 A HN 0.683 nan 8.150 nan 0.000 0.398 36 H N 0.632 119.823 119.070 0.202 0.000 2.483 36 H HA 0.694 5.250 4.556 0.000 0.000 0.338 36 H C -1.006 174.447 175.328 0.209 0.000 1.152 36 H CA 0.680 56.743 56.048 0.025 0.000 1.264 36 H CB 1.605 31.290 29.762 -0.128 0.000 1.510 36 H HN 0.788 nan 8.280 nan 0.000 0.530 37 Y N -1.524 118.890 120.300 0.190 0.000 2.641 37 Y HA 0.505 5.055 4.550 0.000 0.000 0.333 37 Y C -2.100 174.011 175.900 0.352 0.000 1.174 37 Y CA -1.001 57.292 58.100 0.322 0.000 1.057 37 Y CB 0.561 39.297 38.460 0.460 0.000 1.322 37 Y HN 0.214 nan 8.280 nan 0.000 0.457 38 V N 2.059 122.237 119.914 0.440 0.000 2.525 38 V HA 0.801 4.921 4.120 0.000 0.000 0.299 38 V C -0.011 176.156 176.094 0.122 0.000 1.034 38 V CA -0.278 62.146 62.300 0.207 0.000 0.863 38 V CB 1.640 33.546 31.823 0.138 0.000 0.999 38 V HN 1.193 nan 8.190 nan 0.000 0.423 39 G N 3.437 112.082 108.800 -0.259 0.000 2.379 39 G HA2 0.715 4.675 3.960 0.000 0.000 0.327 39 G HA3 0.715 4.675 3.960 0.000 0.000 0.327 39 G C -0.981 173.140 174.900 -1.298 0.000 1.145 39 G CA -0.490 43.884 45.100 -1.210 0.000 0.905 39 G HN 0.669 nan 8.290 nan 0.000 0.466 40 K N 2.127 122.085 120.400 -0.737 0.000 2.532 40 K HA 0.522 4.842 4.320 0.000 0.000 0.265 40 K C -0.685 176.028 176.600 0.189 0.000 0.948 40 K CA -0.823 55.347 56.287 -0.196 0.000 0.842 40 K CB 1.886 34.321 32.500 -0.109 0.000 1.392 40 K HN 0.395 nan 8.250 nan 0.000 0.436 41 L N 2.299 123.674 121.223 0.252 0.000 2.454 41 L HA 0.242 4.583 4.340 0.000 0.000 0.256 41 L C 1.365 178.302 176.870 0.113 0.000 1.136 41 L CA -0.661 54.295 54.840 0.193 0.000 0.804 41 L CB 0.760 42.912 42.059 0.154 0.000 1.181 41 L HN 0.755 nan 8.230 nan 0.000 0.469 42 E N 0.960 121.213 120.200 0.088 0.000 2.409 42 E HA -0.156 4.194 4.350 0.000 0.000 0.198 42 E C 1.089 177.725 176.600 0.061 0.000 1.024 42 E CA 0.869 57.313 56.400 0.073 0.000 0.861 42 E CB -0.199 29.537 29.700 0.060 0.000 0.788 42 E HN 0.676 nan 8.360 nan 0.000 0.521 43 N N -1.389 117.346 118.700 0.058 0.000 2.280 43 N HA 0.060 4.800 4.740 0.000 0.000 0.192 43 N C 1.232 176.769 175.510 0.044 0.000 1.109 43 N CA 0.548 53.626 53.050 0.046 0.000 0.855 43 N CB 0.710 39.221 38.487 0.040 0.000 0.974 43 N HN 0.039 nan 8.380 nan 0.000 0.482 44 G N 1.175 110.006 108.800 0.051 0.000 2.213 44 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 44 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 44 G C -0.059 174.863 174.900 0.037 0.000 0.991 44 G CA -0.048 45.075 45.100 0.039 0.000 0.629 44 G HN 0.460 nan 8.290 nan 0.000 0.517 45 K N 1.318 121.753 120.400 0.057 0.000 2.379 45 K HA 0.453 4.774 4.320 0.000 0.000 0.284 45 K C 0.464 177.106 176.600 0.071 0.000 1.044 45 K CA -0.348 55.978 56.287 0.064 0.000 0.974 45 K CB 0.590 33.140 32.500 0.083 0.000 0.962 45 K HN 0.040 nan 8.250 nan 0.000 0.474 46 V N 7.262 127.185 119.914 0.015 0.000 2.488 46 V HA 0.043 4.163 4.120 0.000 0.000 0.277 46 V C 0.630 176.722 176.094 -0.003 0.000 1.046 46 V CA -0.077 62.177 62.300 -0.077 0.000 0.986 46 V CB 0.287 32.064 31.823 -0.076 0.000 0.989 46 V HN 0.813 nan 8.190 nan 0.000 0.475 47 F N 0.967 120.928 119.950 0.018 0.000 2.720 47 F HA 0.615 5.142 4.527 0.000 0.000 0.301 47 F C 0.338 176.182 175.800 0.073 0.000 1.103 47 F CA -0.343 57.676 58.000 0.032 0.000 1.291 47 F CB 0.496 39.508 39.000 0.020 0.000 1.086 47 F HN 0.499 nan 8.300 nan 0.000 0.592 48 D N 0.037 120.342 120.400 -0.160 0.000 2.720 48 D HA 0.424 5.064 4.640 0.000 0.000 0.239 48 D C -1.500 174.796 176.300 -0.008 0.000 1.218 48 D CA -0.146 53.895 54.000 0.068 0.000 0.748 48 D CB 1.906 42.929 40.800 0.373 0.000 1.387 48 D HN 0.197 nan 8.370 nan 0.000 0.438 49 S N 0.177 115.842 115.700 -0.058 0.000 2.543 49 S HA 0.435 4.905 4.470 0.000 0.000 0.274 49 S C 0.677 174.968 174.600 -0.515 0.000 1.149 49 S CA 0.087 58.078 58.200 -0.349 0.000 0.866 49 S CB 1.041 64.216 63.200 -0.042 0.000 1.111 49 S HN 0.605 nan 8.310 nan 0.000 0.457 50 S N 1.115 116.230 115.700 -0.975 0.000 2.402 50 S HA -0.104 4.366 4.470 0.000 0.000 0.229 50 S C 1.358 175.780 174.600 -0.297 0.000 1.021 50 S CA 0.942 58.805 58.200 -0.561 0.000 0.974 50 S CB -1.169 61.731 63.200 -0.499 0.000 0.800 50 S HN 0.772 nan 8.310 nan 0.000 0.484 51 Y N 2.675 122.944 120.300 -0.052 0.000 2.145 51 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 51 Y C 2.873 178.761 175.900 -0.019 0.000 1.145 51 Y CA 1.209 59.298 58.100 -0.019 0.000 1.148 51 Y CB -0.696 37.727 38.460 -0.062 0.000 0.981 51 Y HN 0.380 nan 8.280 nan 0.000 0.507 52 N N 0.942 119.701 118.700 0.100 0.000 2.289 52 N HA -0.181 4.559 4.740 0.000 0.000 0.184 52 N C 1.487 177.023 175.510 0.042 0.000 1.016 52 N CA 0.899 53.984 53.050 0.060 0.000 0.872 52 N CB -0.033 38.478 38.487 0.040 0.000 0.973 52 N HN 0.416 nan 8.380 nan 0.000 0.433 53 R N -0.602 119.910 120.500 0.020 0.000 2.276 53 R HA 0.075 4.415 4.340 0.000 0.000 0.196 53 R C 1.200 177.521 176.300 0.034 0.000 0.961 53 R CA 0.629 56.744 56.100 0.026 0.000 1.024 53 R CB 0.145 30.458 30.300 0.021 0.000 0.940 53 R HN 0.315 nan 8.270 nan 0.000 0.480 54 G N 2.162 110.989 108.800 0.046 0.000 2.143 54 G HA2 -0.326 3.634 3.960 0.000 0.000 0.249 54 G HA3 -0.326 3.634 3.960 0.000 0.000 0.249 54 G C -0.154 174.789 174.900 0.071 0.000 0.981 54 G CA 0.740 45.879 45.100 0.065 0.000 0.665 54 G HN 0.451 nan 8.290 nan 0.000 0.528 55 K N -1.202 119.229 120.400 0.051 0.000 2.610 55 K HA 0.628 4.948 4.320 0.000 0.000 0.278 55 K C -3.398 173.147 176.600 -0.091 0.000 0.964 55 K CA -1.775 54.531 56.287 0.032 0.000 0.859 55 K CB 2.210 34.724 32.500 0.024 0.000 1.434 55 K HN 0.017 nan 8.250 nan 0.000 0.410 56 P HA 0.076 nan 4.420 nan 0.000 0.274 56 P C -0.751 176.505 177.300 -0.073 0.000 1.246 56 P CA -0.659 62.141 63.100 -0.499 0.000 0.795 56 P CB 0.637 31.929 31.700 -0.680 0.000 1.006 57 L N 1.520 122.809 121.223 0.109 0.000 2.290 57 L HA 0.329 4.669 4.340 0.000 0.000 0.284 57 L C -0.224 176.844 176.870 0.330 0.000 1.078 57 L CA 0.639 55.626 54.840 0.245 0.000 0.815 57 L CB 0.257 42.502 42.059 0.309 0.000 1.162 57 L HN 0.274 nan 8.230 nan 0.000 0.435 58 T N 7.290 122.001 114.554 0.261 0.000 2.772 58 T HA 0.655 5.005 4.350 0.000 0.000 0.288 58 T C -0.754 174.124 174.700 0.297 0.000 0.994 58 T CA -0.055 62.169 62.100 0.208 0.000 0.951 58 T CB 0.107 69.029 68.868 0.092 0.000 0.933 58 T HN 0.488 nan 8.240 nan 0.000 0.447 59 F N 0.251 120.218 119.950 0.029 0.000 2.741 59 F HA 0.683 5.211 4.527 0.000 0.000 0.313 59 F C -1.076 174.731 175.800 0.012 0.000 1.153 59 F CA -1.687 56.320 58.000 0.011 0.000 0.931 59 F CB 1.336 40.335 39.000 -0.001 0.000 1.335 59 F HN 0.125 nan 8.300 nan 0.000 0.460 60 R N 1.793 122.265 120.500 -0.047 0.000 2.265 60 R HA 0.557 4.898 4.340 0.000 0.000 0.319 60 R C -1.040 175.198 176.300 -0.103 0.000 1.006 60 R CA -0.949 55.057 56.100 -0.157 0.000 0.880 60 R CB 1.945 32.221 30.300 -0.040 0.000 1.077 60 R HN 0.686 nan 8.270 nan 0.000 0.454 61 I N 1.270 121.690 120.570 -0.250 0.000 2.519 61 I HA 0.204 4.375 4.170 0.000 0.000 0.287 61 I C 1.079 177.186 176.117 -0.017 0.000 1.047 61 I CA 0.883 62.127 61.300 -0.093 0.000 1.381 61 I CB 1.234 39.099 38.000 -0.224 0.000 1.417 61 I HN 0.912 nan 8.210 nan 0.000 0.540 62 G N 4.469 113.292 108.800 0.038 0.000 2.160 62 G HA2 -0.180 3.780 3.960 0.000 0.000 0.251 62 G HA3 -0.180 3.780 3.960 0.000 0.000 0.251 62 G C 0.368 175.274 174.900 0.010 0.000 1.008 62 G CA 0.521 45.626 45.100 0.009 0.000 0.724 62 G HN 1.553 nan 8.290 nan 0.000 0.514 63 V N -3.982 115.950 119.914 0.030 0.000 3.252 63 V HA 0.697 4.817 4.120 0.000 0.000 0.320 63 V C 1.524 177.629 176.094 0.017 0.000 1.459 63 V CA 0.874 63.185 62.300 0.018 0.000 1.095 63 V CB 0.136 31.969 31.823 0.016 0.000 0.997 63 V HN 2.141 nan 8.190 nan 0.000 0.469 64 G N 0.854 109.665 108.800 0.019 0.000 2.149 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 64 G C 0.365 175.256 174.900 -0.015 0.000 1.018 64 G CA 0.615 45.711 45.100 -0.006 0.000 0.728 64 G HN 0.591 nan 8.290 nan 0.000 0.508 65 E N -1.068 119.140 120.200 0.014 0.000 2.385 65 E HA 0.297 4.647 4.350 0.000 0.000 0.194 65 E C 1.421 177.935 176.600 -0.143 0.000 1.013 65 E CA 0.929 57.322 56.400 -0.011 0.000 0.866 65 E CB 0.381 30.139 29.700 0.098 0.000 0.832 65 E HN 0.886 nan 8.360 nan 0.000 0.500 66 V N -1.562 118.235 119.914 -0.196 0.000 3.156 66 V HA 0.423 4.543 4.120 0.000 0.000 0.311 66 V C 0.231 176.144 176.094 -0.302 0.000 1.208 66 V CA -1.481 60.570 62.300 -0.415 0.000 1.063 66 V CB 1.161 32.574 31.823 -0.684 0.000 1.098 66 V HN 0.080 nan 8.190 nan 0.000 0.452 67 I N -1.276 119.040 120.570 -0.423 0.000 2.892 67 I HA 0.254 4.425 4.170 0.000 0.000 0.287 67 I C 1.596 177.615 176.117 -0.163 0.000 1.205 67 I CA -0.110 61.000 61.300 -0.317 0.000 1.409 67 I CB 0.306 38.025 38.000 -0.468 0.000 1.367 67 I HN 0.901 nan 8.210 nan 0.000 0.597 68 K N 3.765 124.091 120.400 -0.123 0.000 2.089 68 K HA -0.171 4.149 4.320 0.000 0.000 0.210 68 K C 1.898 178.482 176.600 -0.027 0.000 1.048 68 K CA 2.077 58.327 56.287 -0.062 0.000 0.926 68 K CB -0.601 31.862 32.500 -0.062 0.000 0.714 68 K HN 1.016 nan 8.250 nan 0.000 0.448 69 G N -0.225 108.559 108.800 -0.026 0.000 2.448 69 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 69 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 69 G C 0.893 175.832 174.900 0.064 0.000 1.127 69 G CA 0.644 45.756 45.100 0.020 0.000 0.766 69 G HN 0.369 nan 8.290 nan 0.000 0.552 70 W N 0.906 122.068 121.300 -0.231 0.000 2.444 70 W HA 0.158 4.818 4.660 0.000 0.000 0.308 70 W C 2.224 178.653 176.519 -0.150 0.000 1.183 70 W CA 0.873 58.067 57.345 -0.251 0.000 1.340 70 W CB -0.294 28.940 29.460 -0.377 0.000 1.138 70 W HN 0.094 nan 8.180 nan 0.000 0.510 71 D N -0.399 120.075 120.400 0.124 0.000 2.104 71 D HA -0.206 4.435 4.640 0.000 0.000 0.194 71 D C 1.960 178.250 176.300 -0.017 0.000 0.994 71 D CA 1.638 55.673 54.000 0.057 0.000 0.830 71 D CB -0.496 40.325 40.800 0.035 0.000 0.959 71 D HN 0.304 nan 8.370 nan 0.000 0.452 72 Q N -0.505 119.279 119.800 -0.028 0.000 2.123 72 Q HA 0.023 4.363 4.340 0.000 0.000 0.199 72 Q C 2.184 178.123 176.000 -0.101 0.000 0.966 72 Q CA 1.149 56.916 55.803 -0.059 0.000 0.845 72 Q CB -0.086 28.625 28.738 -0.044 0.000 0.907 72 Q HN 0.252 nan 8.270 nan 0.000 0.439 73 G N -0.003 108.737 108.800 -0.101 0.000 2.534 73 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 73 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 73 G C 1.252 176.025 174.900 -0.211 0.000 1.128 73 G CA 0.312 45.322 45.100 -0.150 0.000 0.784 73 G HN 0.184 nan 8.290 nan 0.000 0.542 74 I N -0.993 119.455 120.570 -0.204 0.000 2.947 74 I HA 0.183 4.353 4.170 0.000 0.000 0.263 74 I C 2.152 178.129 176.117 -0.232 0.000 1.130 74 I CA 0.050 61.198 61.300 -0.252 0.000 1.448 74 I CB 0.117 37.953 38.000 -0.273 0.000 1.222 74 I HN 0.083 nan 8.210 nan 0.000 0.453 75 L N 0.959 122.078 121.223 -0.173 0.000 2.240 75 L HA 0.303 4.643 4.340 0.000 0.000 0.211 75 L C 0.851 177.641 176.870 -0.133 0.000 1.106 75 L CA 1.193 55.946 54.840 -0.146 0.000 0.793 75 L CB -0.451 41.546 42.059 -0.103 0.000 0.927 75 L HN 0.355 nan 8.230 nan 0.000 0.446 76 G N -1.246 107.467 108.800 -0.145 0.000 2.663 76 G HA2 0.190 4.151 3.960 0.000 0.000 0.686 76 G HA3 0.190 4.151 3.960 0.000 0.000 0.686 76 G C -0.458 174.378 174.900 -0.107 0.000 1.288 76 G CA -0.154 44.854 45.100 -0.154 0.000 0.836 76 G HN 0.933 nan 8.290 nan 0.000 0.584 77 S N -1.190 114.450 115.700 -0.100 0.000 2.680 77 S HA 0.587 5.057 4.470 0.000 0.000 0.276 77 S C -1.332 173.238 174.600 -0.050 0.000 1.189 77 S CA -0.188 57.974 58.200 -0.063 0.000 0.909 77 S CB 1.049 64.218 63.200 -0.052 0.000 1.227 77 S HN 0.991 nan 8.310 nan 0.000 0.501 78 D N 1.207 121.590 120.400 -0.029 0.000 2.487 78 D HA 0.458 5.099 4.640 0.000 0.000 0.243 78 D C 1.450 177.749 176.300 -0.002 0.000 1.154 78 D CA 2.340 56.333 54.000 -0.012 0.000 0.876 78 D CB 0.130 40.927 40.800 -0.004 0.000 1.161 78 D HN 1.379 nan 8.370 nan 0.000 0.478 79 G N 2.414 111.221 108.800 0.012 0.000 2.184 79 G HA2 -0.233 3.728 3.960 0.000 0.000 0.264 79 G HA3 -0.233 3.728 3.960 0.000 0.000 0.264 79 G C 0.224 175.152 174.900 0.046 0.000 0.975 79 G CA -0.189 44.942 45.100 0.051 0.000 0.642 79 G HN 0.486 nan 8.290 nan 0.000 0.536 80 I N 2.053 122.581 120.570 -0.071 0.000 2.448 80 I HA 0.314 4.485 4.170 0.000 0.000 0.281 80 I C -2.181 173.760 176.117 -0.293 0.000 1.027 80 I CA -2.495 58.639 61.300 -0.276 0.000 1.111 80 I CB 1.643 39.485 38.000 -0.263 0.000 1.236 80 I HN -0.085 nan 8.210 nan 0.000 0.452 81 P HA 0.354 nan 4.420 nan 0.000 0.274 81 P C -2.773 174.378 177.300 -0.249 0.000 1.231 81 P CA -1.563 61.411 63.100 -0.210 0.000 0.790 81 P CB 0.186 31.818 31.700 -0.114 0.000 0.951 82 P HA 0.246 nan 4.420 nan 0.000 0.274 82 P C 0.265 177.500 177.300 -0.107 0.000 1.237 82 P CA 0.026 63.043 63.100 -0.139 0.000 0.793 82 P CB 0.378 32.024 31.700 -0.090 0.000 0.977 83 M N 1.039 120.577 119.600 -0.104 0.000 2.247 83 M HA 0.280 4.761 4.480 0.000 0.000 0.326 83 M C -0.034 176.327 176.300 0.102 0.000 1.134 83 M CA -0.053 55.241 55.300 -0.009 0.000 1.136 83 M CB 0.232 32.816 32.600 -0.025 0.000 1.454 83 M HN 0.135 nan 8.290 nan 0.000 0.467 84 L N 0.156 121.463 121.223 0.140 0.000 2.330 84 L HA 0.429 4.770 4.340 0.000 0.000 0.271 84 L C 0.094 176.958 176.870 -0.009 0.000 1.013 84 L CA -1.023 53.870 54.840 0.088 0.000 0.816 84 L CB 1.814 43.873 42.059 -0.000 0.000 1.287 84 L HN 0.606 nan 8.230 nan 0.000 0.435 85 T N 1.511 115.885 114.554 -0.299 0.000 2.866 85 T HA 0.199 4.549 4.350 0.000 0.000 0.293 85 T C 0.990 175.255 174.700 -0.725 0.000 1.005 85 T CA 1.376 63.012 62.100 -0.773 0.000 1.162 85 T CB 0.388 68.851 68.868 -0.675 0.000 0.968 85 T HN 1.052 nan 8.240 nan 0.000 0.530 86 G N 2.493 110.954 108.800 -0.564 0.000 2.157 86 G HA2 -0.130 3.830 3.960 0.000 0.000 0.248 86 G HA3 -0.130 3.830 3.960 0.000 0.000 0.248 86 G C 0.377 175.277 174.900 -0.002 0.000 0.979 86 G CA -0.226 44.706 45.100 -0.280 0.000 0.650 86 G HN 1.122 nan 8.290 nan 0.000 0.529 87 G N -0.490 108.310 108.800 -0.000 0.000 2.451 87 G HA2 0.578 4.538 3.960 0.000 0.000 0.303 87 G HA3 0.578 4.538 3.960 0.000 0.000 0.303 87 G C -0.318 174.657 174.900 0.125 0.000 1.166 87 G CA -0.017 45.138 45.100 0.091 0.000 0.884 87 G HN 0.481 nan 8.290 nan 0.000 0.514 88 K N 0.489 120.961 120.400 0.121 0.000 2.394 88 K HA 0.467 4.787 4.320 0.000 0.000 0.260 88 K C -0.513 176.159 176.600 0.120 0.000 0.967 88 K CA -0.741 55.619 56.287 0.122 0.000 0.855 88 K CB 1.240 33.807 32.500 0.112 0.000 1.101 88 K HN 0.551 nan 8.250 nan 0.000 0.433 89 R N 2.475 123.047 120.500 0.119 0.000 2.621 89 R HA 0.355 4.695 4.340 0.000 0.000 0.292 89 R C -1.283 175.112 176.300 0.157 0.000 0.969 89 R CA -0.438 55.748 56.100 0.144 0.000 0.887 89 R CB 2.061 32.435 30.300 0.123 0.000 1.180 89 R HN 0.516 nan 8.270 nan 0.000 0.450 90 T N 5.142 119.824 114.554 0.213 0.000 2.767 90 T HA 0.410 4.760 4.350 0.000 0.000 0.284 90 T C -0.393 174.530 174.700 0.373 0.000 0.973 90 T CA -0.455 61.809 62.100 0.274 0.000 0.996 90 T CB 0.690 69.713 68.868 0.258 0.000 0.927 90 T HN 0.322 nan 8.240 nan 0.000 0.456 91 L N 3.101 124.512 121.223 0.315 0.000 2.329 91 L HA 0.610 4.950 4.340 0.000 0.000 0.279 91 L C 0.372 177.343 176.870 0.168 0.000 1.014 91 L CA -0.921 54.064 54.840 0.242 0.000 0.814 91 L CB 1.877 44.025 42.059 0.148 0.000 1.257 91 L HN 0.368 nan 8.230 nan 0.000 0.424 92 R N 4.065 124.513 120.500 -0.086 0.000 2.275 92 R HA 0.557 4.897 4.340 0.000 0.000 0.326 92 R C -1.242 175.003 176.300 -0.092 0.000 0.973 92 R CA -0.453 55.492 56.100 -0.259 0.000 0.854 92 R CB 0.772 30.541 30.300 -0.886 0.000 1.156 92 R HN 0.590 nan 8.270 nan 0.000 0.487 93 I N 7.171 127.766 120.570 0.041 0.000 2.330 93 I HA 0.344 4.515 4.170 0.000 0.000 0.289 93 I C -1.919 174.213 176.117 0.026 0.000 1.001 93 I CA -2.451 58.885 61.300 0.060 0.000 1.193 93 I CB 1.812 39.910 38.000 0.162 0.000 1.345 93 I HN 0.372 nan 8.210 nan 0.000 0.461 94 P HA 0.119 nan 4.420 nan 0.000 0.272 94 P C -2.127 175.167 177.300 -0.010 0.000 1.223 94 P CA -1.315 61.779 63.100 -0.010 0.000 0.784 94 P CB 0.300 31.990 31.700 -0.016 0.000 0.923 95 P HA -0.216 nan 4.420 nan 0.000 0.216 95 P C 1.400 178.682 177.300 -0.030 0.000 1.150 95 P CA 1.797 64.889 63.100 -0.014 0.000 0.843 95 P CB -0.186 31.514 31.700 -0.000 0.000 0.787 96 E N 0.450 120.636 120.200 -0.023 0.000 2.267 96 E HA -0.153 4.197 4.350 0.000 0.000 0.197 96 E C 1.588 178.163 176.600 -0.043 0.000 0.998 96 E CA 0.965 57.349 56.400 -0.027 0.000 0.830 96 E CB -0.795 28.894 29.700 -0.018 0.000 0.751 96 E HN 0.318 nan 8.360 nan 0.000 0.491 97 L N -0.116 121.076 121.223 -0.051 0.000 2.769 97 L HA 0.409 4.749 4.340 0.000 0.000 0.240 97 L C 1.031 177.828 176.870 -0.123 0.000 1.163 97 L CA 0.024 54.824 54.840 -0.066 0.000 0.962 97 L CB 0.484 42.521 42.059 -0.038 0.000 1.258 97 L HN 0.216 nan 8.230 nan 0.000 0.513 98 A N -1.112 121.605 122.820 -0.171 0.000 2.677 98 A HA 0.297 4.618 4.320 0.000 0.000 0.197 98 A C 0.435 177.718 177.584 -0.502 0.000 1.471 98 A CA -0.067 51.738 52.037 -0.386 0.000 1.527 98 A CB -0.154 18.680 19.000 -0.277 0.000 1.695 98 A HN 0.133 nan 8.150 nan 0.000 0.557 99 Y N 1.023 121.299 120.300 -0.040 0.000 2.458 99 Y HA 0.405 4.955 4.550 0.000 0.000 0.256 99 Y C 1.703 177.575 175.900 -0.047 0.000 1.159 99 Y CA 0.335 58.400 58.100 -0.058 0.000 1.261 99 Y CB 0.122 38.530 38.460 -0.086 0.000 1.119 99 Y HN 0.966 nan 8.280 nan 0.000 0.524 100 G N 1.746 110.570 108.800 0.039 0.000 2.575 100 G HA2 -0.384 3.577 3.960 0.000 0.000 0.267 100 G HA3 -0.384 3.577 3.960 0.000 0.000 0.267 100 G C 0.202 175.119 174.900 0.028 0.000 1.264 100 G CA 0.266 45.380 45.100 0.023 0.000 0.935 100 G HN 0.461 nan 8.290 nan 0.000 0.568 101 D N 0.503 120.913 120.400 0.016 0.000 2.400 101 D HA 0.135 4.775 4.640 0.000 0.000 0.243 101 D C 0.868 177.173 176.300 0.008 0.000 1.184 101 D CA 0.234 54.240 54.000 0.009 0.000 0.853 101 D CB -0.019 40.783 40.800 0.003 0.000 0.944 101 D HN 0.660 nan 8.370 nan 0.000 0.501 102 R N -0.084 120.427 120.500 0.018 0.000 2.562 102 R HA 0.555 4.896 4.340 0.000 0.000 0.298 102 R C 0.230 176.525 176.300 -0.008 0.000 0.961 102 R CA -0.726 55.377 56.100 0.005 0.000 0.881 102 R CB 1.514 31.821 30.300 0.011 0.000 1.159 102 R HN 0.082 nan 8.270 nan 0.000 0.450 103 G N 1.544 110.322 108.800 -0.037 0.000 2.544 103 G HA2 0.440 4.400 3.960 0.000 0.000 0.242 103 G HA3 0.440 4.400 3.960 0.000 0.000 0.242 103 G C -0.926 173.894 174.900 -0.133 0.000 1.247 103 G CA -0.188 44.870 45.100 -0.070 0.000 0.840 103 G HN 0.686 nan 8.290 nan 0.000 0.578 104 A N -0.222 122.469 122.820 -0.215 0.000 2.413 104 A HA 0.818 5.139 4.320 0.000 0.000 0.307 104 A C 0.798 178.204 177.584 -0.296 0.000 1.087 104 A CA 0.201 52.009 52.037 -0.381 0.000 0.750 104 A CB 1.271 19.767 19.000 -0.839 0.000 1.296 104 A HN 2.553 nan 8.150 nan 0.000 0.423 105 G N -0.243 108.394 108.800 -0.271 0.000 2.295 105 G HA2 -0.185 3.775 3.960 0.000 0.000 0.287 105 G HA3 -0.185 3.775 3.960 0.000 0.000 0.287 105 G C 0.269 175.108 174.900 -0.101 0.000 1.055 105 G CA 0.251 45.258 45.100 -0.156 0.000 0.922 105 G HN 1.181 nan 8.290 nan 0.000 0.503 106 c N -0.334 118.205 118.600 -0.101 0.000 2.398 106 c HA 0.831 5.401 4.570 0.000 0.000 0.364 106 c C 0.700 174.762 174.090 -0.048 0.000 1.219 106 c CA -0.546 55.743 56.329 -0.067 0.000 2.312 106 c CB 1.534 44.004 42.510 -0.067 0.000 2.428 106 c HN 0.679 nan 8.230 nan 0.000 0.564 107 K N 0.906 121.286 120.400 -0.034 0.000 2.695 107 K HA 0.443 4.763 4.320 0.000 0.000 0.255 107 K C 0.051 176.640 176.600 -0.019 0.000 1.016 107 K CA 0.033 56.306 56.287 -0.024 0.000 0.928 107 K CB 0.714 33.204 32.500 -0.018 0.000 1.235 107 K HN 1.254 nan 8.250 nan 0.000 0.467 108 G N 3.064 111.853 108.800 -0.018 0.000 2.325 108 G HA2 -0.114 3.847 3.960 0.000 0.000 0.274 108 G HA3 -0.114 3.847 3.960 0.000 0.000 0.274 108 G C 0.817 175.708 174.900 -0.014 0.000 0.921 108 G CA 0.781 45.873 45.100 -0.015 0.000 1.340 108 G HN 1.571 nan 8.290 nan 0.000 0.447 109 G N -0.766 108.024 108.800 -0.017 0.000 2.363 109 G HA2 -0.009 3.951 3.960 0.000 0.000 0.238 109 G HA3 -0.009 3.951 3.960 0.000 0.000 0.238 109 G C 0.893 175.782 174.900 -0.017 0.000 1.062 109 G CA 1.254 46.344 45.100 -0.015 0.000 0.629 109 G HN 2.544 nan 8.290 nan 0.000 0.514 110 S N -0.360 115.330 115.700 -0.017 0.000 2.475 110 S HA 0.716 5.186 4.470 0.000 0.000 0.298 110 S C -0.178 174.406 174.600 -0.027 0.000 1.119 110 S CA -0.168 58.022 58.200 -0.018 0.000 1.085 110 S CB 2.260 65.454 63.200 -0.010 0.000 1.028 110 S HN 0.939 nan 8.310 nan 0.000 0.489 111 c N 3.393 121.974 118.600 -0.032 0.000 2.456 111 c HA 0.481 5.051 4.570 0.000 0.000 0.325 111 c C 1.526 175.589 174.090 -0.046 0.000 1.217 111 c CA -0.733 55.565 56.329 -0.052 0.000 1.687 111 c CB 0.898 43.366 42.510 -0.070 0.000 2.270 111 c HN 1.027 nan 8.230 nan 0.000 0.499 112 L N 2.224 123.414 121.223 -0.054 0.000 2.141 112 L HA 0.212 4.552 4.340 0.000 0.000 0.209 112 L C 0.400 177.228 176.870 -0.071 0.000 1.094 112 L CA 1.904 56.730 54.840 -0.023 0.000 0.763 112 L CB -0.123 41.937 42.059 0.001 0.000 0.908 112 L HN 0.605 nan 8.230 nan 0.000 0.437 113 I N 0.120 120.597 120.570 -0.155 0.000 2.439 113 I HA 0.285 4.456 4.170 0.000 0.000 0.283 113 I C -2.305 173.741 176.117 -0.119 0.000 1.023 113 I CA -2.007 59.175 61.300 -0.197 0.000 1.100 113 I CB 1.631 39.417 38.000 -0.357 0.000 1.238 113 I HN -0.104 nan 8.210 nan 0.000 0.445 114 P HA 0.165 nan 4.420 nan 0.000 0.272 114 P C -2.428 174.852 177.300 -0.034 0.000 1.230 114 P CA -1.130 61.945 63.100 -0.043 0.000 0.788 114 P CB -0.231 31.456 31.700 -0.023 0.000 0.949 115 P HA -0.030 nan 4.420 nan 0.000 0.269 115 P C -0.092 177.207 177.300 -0.001 0.000 1.217 115 P CA 0.515 63.610 63.100 -0.008 0.000 0.783 115 P CB 0.023 31.718 31.700 -0.008 0.000 0.898 116 A N 0.633 123.458 122.820 0.008 0.000 2.832 116 A HA -0.158 4.162 4.320 0.000 0.000 0.280 116 A C 0.484 178.072 177.584 0.006 0.000 1.464 116 A CA 0.897 52.938 52.037 0.007 0.000 0.804 116 A CB -2.643 16.359 19.000 0.003 0.000 1.020 116 A HN 0.469 nan 8.150 nan 0.000 0.563 117 S N -0.672 115.032 115.700 0.007 0.000 2.525 117 S HA 0.493 4.963 4.470 0.000 0.000 0.278 117 S C 0.460 175.069 174.600 0.015 0.000 1.234 117 S CA -0.264 57.939 58.200 0.005 0.000 1.058 117 S CB 1.617 64.806 63.200 -0.018 0.000 0.983 117 S HN 0.728 nan 8.310 nan 0.000 0.495 118 V N 5.085 125.012 119.914 0.022 0.000 2.530 118 V HA 0.292 4.412 4.120 0.000 0.000 0.282 118 V C -0.020 176.114 176.094 0.067 0.000 1.048 118 V CA -0.261 62.058 62.300 0.032 0.000 0.997 118 V CB 0.576 32.408 31.823 0.017 0.000 0.987 118 V HN 0.660 nan 8.190 nan 0.000 0.477 119 L N 6.079 127.371 121.223 0.115 0.000 2.325 119 L HA 0.605 4.946 4.340 0.000 0.000 0.278 119 L C -0.609 176.381 176.870 0.200 0.000 1.023 119 L CA -0.562 54.397 54.840 0.197 0.000 0.811 119 L CB 1.637 43.903 42.059 0.346 0.000 1.249 119 L HN 0.390 nan 8.230 nan 0.000 0.431 120 L N 3.007 124.299 121.223 0.115 0.000 2.305 120 L HA 0.530 4.870 4.340 0.000 0.000 0.284 120 L C -1.103 175.762 176.870 -0.009 0.000 1.013 120 L CA -0.202 54.711 54.840 0.122 0.000 0.819 120 L CB 1.431 43.563 42.059 0.123 0.000 1.227 120 L HN 0.376 nan 8.230 nan 0.000 0.417 121 F N 0.862 120.940 119.950 0.213 0.000 2.540 121 F HA 0.351 4.878 4.527 0.000 0.000 0.317 121 F C -0.136 175.756 175.800 0.154 0.000 1.104 121 F CA -0.714 57.411 58.000 0.209 0.000 0.913 121 F CB 2.034 41.177 39.000 0.239 0.000 1.170 121 F HN 0.324 nan 8.300 nan 0.000 0.450 122 D N 3.476 124.087 120.400 0.352 0.000 2.427 122 D HA 0.404 5.044 4.640 0.000 0.000 0.226 122 D C -0.701 175.762 176.300 0.271 0.000 1.076 122 D CA -0.043 54.107 54.000 0.251 0.000 0.849 122 D CB 0.864 41.781 40.800 0.195 0.000 1.052 122 D HN 0.119 nan 8.370 nan 0.000 0.515 123 I N 2.418 123.081 120.570 0.155 0.000 2.354 123 I HA 0.243 4.413 4.170 0.000 0.000 0.292 123 I C 0.236 176.424 176.117 0.119 0.000 0.989 123 I CA -0.627 60.710 61.300 0.062 0.000 1.188 123 I CB 1.498 39.351 38.000 -0.246 0.000 1.342 123 I HN 0.155 nan 8.210 nan 0.000 0.457 124 E N 6.344 126.658 120.200 0.191 0.000 2.101 124 E HA 0.138 4.488 4.350 0.000 0.000 0.260 124 E C -0.834 175.911 176.600 0.242 0.000 0.897 124 E CA -0.494 56.037 56.400 0.218 0.000 0.744 124 E CB 1.519 31.382 29.700 0.273 0.000 1.140 124 E HN 0.486 nan 8.360 nan 0.000 0.419 125 Y N 4.574 124.896 120.300 0.037 0.000 2.640 125 Y HA 0.083 4.634 4.550 0.000 0.000 0.355 125 Y C 1.067 176.972 175.900 0.008 0.000 1.088 125 Y CA -0.410 57.691 58.100 0.001 0.000 1.443 125 Y CB 0.146 38.578 38.460 -0.048 0.000 1.224 125 Y HN 0.503 nan 8.280 nan 0.000 0.516 126 I N 5.032 125.659 120.570 0.095 0.000 2.252 126 I HA -0.060 4.110 4.170 0.000 0.000 0.245 126 I C 1.476 177.398 176.117 -0.325 0.000 1.102 126 I CA 1.529 62.798 61.300 -0.052 0.000 1.385 126 I CB -0.444 37.588 38.000 0.054 0.000 1.064 126 I HN 0.849 nan 8.210 nan 0.000 0.414 127 G N 0.037 108.570 108.800 -0.446 0.000 2.302 127 G HA2 -0.008 3.952 3.960 0.000 0.000 0.276 127 G HA3 -0.008 3.952 3.960 0.000 0.000 0.276 127 G C -1.122 173.723 174.900 -0.093 0.000 1.316 127 G CA -0.924 43.839 45.100 -0.562 0.000 0.988 127 G HN -0.013 nan 8.290 nan 0.000 0.479 128 K N 0.548 120.902 120.400 -0.076 0.000 2.436 128 K HA 0.517 4.837 4.320 0.000 0.000 0.275 128 K C 0.906 177.494 176.600 -0.021 0.000 0.999 128 K CA 0.414 56.692 56.287 -0.015 0.000 0.980 128 K CB 1.119 33.603 32.500 -0.027 0.000 0.919 128 K HN 0.894 nan 8.250 nan 0.000 0.484 129 A N 0.000 122.809 122.820 -0.019 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 129 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486