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 3emj_1_L DATA FIRST_RESID 14 DATA SEQUENCE EINVIIEIPM NSGPIKYEFD KESGALFVDR FMQTTMSYPC NYGFIPDTLS DATA SEQUENCE NDGDPVDVLV VAHHPVVPGS VIKCRAIGVL MMEDESGLDE KIIAVPTSKL DATA SEQUENCE DITFDHIKEL DDLCEMLKKR IVHFFEHYKD LEKGKWVKVT GWGDKVKAET DATA SEQUENCE LIKEGIDR 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.585 176.600 -0.026 0.000 1.382 14 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 14 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 15 I N 0.065 120.615 120.570 -0.034 0.000 2.569 15 I HA 0.689 4.859 4.170 -0.000 0.000 0.296 15 I C -0.611 175.471 176.117 -0.059 0.000 1.028 15 I CA -0.982 60.293 61.300 -0.041 0.000 1.082 15 I CB 1.989 39.968 38.000 -0.036 0.000 1.264 15 I HN -0.107 nan 8.210 nan 0.000 0.429 16 N N 4.561 123.221 118.700 -0.067 0.000 2.426 16 N HA 0.463 5.203 4.740 -0.000 0.000 0.275 16 N C -1.059 174.370 175.510 -0.134 0.000 1.019 16 N CA -0.313 52.680 53.050 -0.096 0.000 0.941 16 N CB 2.382 40.812 38.487 -0.095 0.000 1.123 16 N HN 0.458 nan 8.380 nan 0.000 0.486 17 V N 4.050 123.867 119.914 -0.162 0.000 2.407 17 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 17 V C 0.050 175.969 176.094 -0.292 0.000 1.018 17 V CA -0.864 61.303 62.300 -0.221 0.000 0.842 17 V CB 1.641 33.364 31.823 -0.165 0.000 0.996 17 V HN 0.426 nan 8.190 nan 0.000 0.426 18 I N 5.662 125.934 120.570 -0.497 0.000 2.352 18 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 18 I C 0.145 176.042 176.117 -0.367 0.000 1.036 18 I CA -0.442 60.558 61.300 -0.500 0.000 1.336 18 I CB 0.974 38.467 38.000 -0.846 0.000 1.407 18 I HN 0.327 nan 8.210 nan 0.000 0.497 19 I N 6.724 127.192 120.570 -0.170 0.000 2.416 19 I HA 0.114 4.283 4.170 -0.000 0.000 0.288 19 I C 1.388 177.508 176.117 0.005 0.000 1.051 19 I CA 0.252 61.496 61.300 -0.093 0.000 1.375 19 I CB 0.575 38.533 38.000 -0.069 0.000 1.407 19 I HN 0.638 nan 8.210 nan 0.000 0.516 20 E N 5.597 125.802 120.200 0.009 0.000 2.127 20 E HA 0.235 4.584 4.350 -0.000 0.000 0.191 20 E C -0.076 176.536 176.600 0.019 0.000 0.964 20 E CA 0.768 57.181 56.400 0.023 0.000 0.832 20 E CB 0.522 30.301 29.700 0.132 0.000 0.790 20 E HN 0.489 nan 8.360 nan 0.000 0.465 21 I N 2.050 122.630 120.570 0.018 0.000 2.478 21 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 21 I C -2.671 173.417 176.117 -0.048 0.000 1.042 21 I CA -2.624 58.657 61.300 -0.032 0.000 1.067 21 I CB 2.146 39.941 38.000 -0.343 0.000 1.233 21 I HN -0.216 nan 8.210 nan 0.000 0.431 22 P HA 0.255 nan 4.420 nan 0.000 0.279 22 P C -0.410 176.903 177.300 0.021 0.000 1.252 22 P CA -0.845 62.261 63.100 0.009 0.000 0.811 22 P CB 0.637 32.350 31.700 0.021 0.000 1.035 23 M N 0.382 120.002 119.600 0.032 0.000 2.240 23 M HA 0.011 4.491 4.480 -0.000 0.000 0.346 23 M C -0.002 176.322 176.300 0.041 0.000 1.236 23 M CA 0.821 56.142 55.300 0.034 0.000 0.986 23 M CB -0.607 32.010 32.600 0.029 0.000 1.786 23 M HN 0.306 nan 8.290 nan 0.000 0.457 24 N N 0.917 119.635 118.700 0.030 0.000 2.714 24 N HA -0.179 4.560 4.740 -0.000 0.000 0.250 24 N C 0.637 176.182 175.510 0.059 0.000 1.117 24 N CA 1.270 54.343 53.050 0.038 0.000 0.719 24 N CB -1.479 37.032 38.487 0.039 0.000 1.081 24 N HN 0.983 nan 8.380 nan 0.000 0.557 25 S N -1.376 114.365 115.700 0.069 0.000 2.489 25 S HA 0.358 4.827 4.470 -0.000 0.000 0.228 25 S C 1.263 175.914 174.600 0.084 0.000 0.995 25 S CA 1.004 59.251 58.200 0.077 0.000 0.934 25 S CB 0.690 63.940 63.200 0.082 0.000 0.771 25 S HN 1.058 nan 8.310 nan 0.000 0.522 26 G N 1.792 110.649 108.800 0.094 0.000 2.352 26 G HA2 0.005 3.965 3.960 -0.000 0.000 0.324 26 G HA3 0.005 3.965 3.960 -0.000 0.000 0.324 26 G C -2.575 172.382 174.900 0.094 0.000 1.249 26 G CA -0.293 44.861 45.100 0.090 0.000 1.053 26 G HN 0.137 nan 8.290 nan 0.000 0.492 27 P HA 0.246 nan 4.420 nan 0.000 0.236 27 P C 0.698 177.991 177.300 -0.012 0.000 1.177 27 P CA 0.472 63.620 63.100 0.078 0.000 0.773 27 P CB 0.181 31.951 31.700 0.117 0.000 0.878 28 I N 1.020 121.505 120.570 -0.141 0.000 2.371 28 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 28 I C 0.742 176.566 176.117 -0.490 0.000 1.028 28 I CA -0.699 60.317 61.300 -0.472 0.000 1.345 28 I CB 0.651 38.195 38.000 -0.760 0.000 1.407 28 I HN -0.120 nan 8.210 nan 0.000 0.501 29 K N 7.181 127.302 120.400 -0.466 0.000 2.354 29 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 29 K C -1.241 175.184 176.600 -0.291 0.000 1.062 29 K CA -0.436 55.699 56.287 -0.253 0.000 0.971 29 K CB 0.490 32.976 32.500 -0.024 0.000 1.305 29 K HN 0.301 nan 8.250 nan 0.000 0.449 30 Y N 1.545 121.789 120.300 -0.093 0.000 2.335 30 Y HA 0.307 4.857 4.550 -0.000 0.000 0.323 30 Y C 0.226 176.096 175.900 -0.049 0.000 1.224 30 Y CA -0.414 57.621 58.100 -0.108 0.000 1.241 30 Y CB 1.284 39.633 38.460 -0.185 0.000 1.235 30 Y HN 0.515 nan 8.280 nan 0.000 0.492 31 E N 1.291 121.565 120.200 0.123 0.000 2.321 31 E HA 0.336 4.686 4.350 -0.000 0.000 0.281 31 E C -1.857 174.783 176.600 0.067 0.000 0.910 31 E CA -0.745 55.720 56.400 0.109 0.000 0.770 31 E CB 1.097 30.863 29.700 0.109 0.000 1.225 31 E HN 0.423 nan 8.360 nan 0.000 0.417 32 F N 2.344 122.420 119.950 0.209 0.000 2.495 32 F HA 0.107 4.633 4.527 -0.000 0.000 0.365 32 F C 0.731 176.582 175.800 0.085 0.000 1.090 32 F CA 0.111 58.229 58.000 0.196 0.000 1.235 32 F CB 0.559 39.731 39.000 0.286 0.000 1.119 32 F HN 0.405 nan 8.300 nan 0.000 0.562 33 D N 2.977 123.604 120.400 0.378 0.000 2.325 33 D HA 0.143 4.783 4.640 -0.000 0.000 0.251 33 D C 0.795 177.188 176.300 0.155 0.000 1.196 33 D CA -0.127 53.965 54.000 0.154 0.000 0.866 33 D CB 1.022 41.887 40.800 0.109 0.000 1.101 33 D HN 0.316 nan 8.370 nan 0.000 0.476 34 K N 2.260 122.681 120.400 0.034 0.000 2.097 34 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 34 K C 1.633 178.247 176.600 0.023 0.000 1.050 34 K CA 0.938 57.227 56.287 0.003 0.000 0.938 34 K CB -0.013 32.446 32.500 -0.067 0.000 0.718 34 K HN 0.620 nan 8.250 nan 0.000 0.442 35 E N 0.098 120.307 120.200 0.015 0.000 2.153 35 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 35 E C 1.353 177.987 176.600 0.056 0.000 0.988 35 E CA 1.716 58.128 56.400 0.020 0.000 0.811 35 E CB 0.072 29.774 29.700 0.003 0.000 0.746 35 E HN 0.316 nan 8.360 nan 0.000 0.466 36 S N -1.789 113.975 115.700 0.105 0.000 2.524 36 S HA 0.281 4.751 4.470 -0.000 0.000 0.222 36 S C 1.569 176.257 174.600 0.147 0.000 1.040 36 S CA 0.622 58.906 58.200 0.140 0.000 0.915 36 S CB 0.717 64.050 63.200 0.223 0.000 0.831 36 S HN 0.508 nan 8.310 nan 0.000 0.492 37 G N 1.333 110.238 108.800 0.174 0.000 2.162 37 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.260 37 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.260 37 G C 0.286 175.382 174.900 0.326 0.000 0.976 37 G CA 0.144 45.342 45.100 0.165 0.000 0.655 37 G HN 1.341 nan 8.290 nan 0.000 0.533 38 A N -0.488 122.561 122.820 0.382 0.000 2.316 38 A HA 0.767 5.087 4.320 -0.000 0.000 0.284 38 A C 0.185 178.031 177.584 0.438 0.000 1.115 38 A CA -0.270 51.970 52.037 0.337 0.000 0.812 38 A CB 0.985 20.074 19.000 0.148 0.000 1.064 38 A HN 1.247 nan 8.150 nan 0.000 0.489 39 L N 2.304 123.600 121.223 0.121 0.000 2.283 39 L HA 0.511 4.851 4.340 -0.000 0.000 0.287 39 L C -1.172 175.658 176.870 -0.066 0.000 1.073 39 L CA 0.297 54.994 54.840 -0.239 0.000 0.822 39 L CB -0.387 41.307 42.059 -0.608 0.000 1.186 39 L HN 0.550 nan 8.230 nan 0.000 0.436 40 F N 3.585 123.510 119.950 -0.042 0.000 2.432 40 F HA 0.406 4.932 4.527 -0.000 0.000 0.329 40 F C 0.217 176.042 175.800 0.042 0.000 1.076 40 F CA -0.639 57.375 58.000 0.023 0.000 1.018 40 F CB 1.543 40.555 39.000 0.021 0.000 1.201 40 F HN -0.018 nan 8.300 nan 0.000 0.489 41 V N 2.940 122.950 119.914 0.161 0.000 2.381 41 V HA -0.035 4.085 4.120 -0.000 0.000 0.257 41 V C 0.639 176.728 176.094 -0.008 0.000 1.057 41 V CA 0.077 62.330 62.300 -0.078 0.000 1.013 41 V CB 0.469 32.142 31.823 -0.250 0.000 1.069 41 V HN 0.814 nan 8.190 nan 0.000 0.484 42 D N 4.601 124.977 120.400 -0.041 0.000 2.084 42 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 42 D C 0.984 177.267 176.300 -0.028 0.000 0.985 42 D CA 1.326 55.321 54.000 -0.008 0.000 0.826 42 D CB 0.385 41.187 40.800 0.004 0.000 0.978 42 D HN 0.692 nan 8.370 nan 0.000 0.456 43 R N -2.097 118.338 120.500 -0.108 0.000 2.728 43 R HA 0.215 4.554 4.340 -0.000 0.000 0.274 43 R C -1.415 174.773 176.300 -0.186 0.000 1.032 43 R CA -0.775 55.293 56.100 -0.054 0.000 0.866 43 R CB -0.259 30.056 30.300 0.024 0.000 1.263 43 R HN -0.056 nan 8.270 nan 0.000 0.475 44 F N 1.790 121.712 119.950 -0.047 0.000 2.390 44 F HA 0.414 4.941 4.527 -0.000 0.000 0.361 44 F C 0.848 176.636 175.800 -0.020 0.000 1.124 44 F CA -0.564 57.412 58.000 -0.041 0.000 1.149 44 F CB 1.284 40.264 39.000 -0.032 0.000 1.160 44 F HN 0.142 nan 8.300 nan 0.000 0.501 45 M N 3.573 123.243 119.600 0.117 0.000 2.235 45 M HA 0.119 4.599 4.480 -0.000 0.000 0.351 45 M C 0.980 177.330 176.300 0.085 0.000 1.178 45 M CA -0.217 55.134 55.300 0.085 0.000 1.143 45 M CB 1.113 33.782 32.600 0.116 0.000 1.530 45 M HN 0.588 nan 8.290 nan 0.000 0.461 46 Q N 0.557 120.383 119.800 0.043 0.000 2.376 46 Q HA 0.055 4.395 4.340 -0.000 0.000 0.206 46 Q C 0.902 176.921 176.000 0.032 0.000 0.921 46 Q CA 0.611 56.435 55.803 0.034 0.000 0.911 46 Q CB -0.023 28.720 28.738 0.009 0.000 1.032 46 Q HN 0.881 nan 8.270 nan 0.000 0.510 47 T N -1.310 113.263 114.554 0.031 0.000 2.824 47 T HA 0.177 4.526 4.350 -0.000 0.000 0.277 47 T C 1.238 175.977 174.700 0.065 0.000 0.975 47 T CA 0.030 62.153 62.100 0.038 0.000 0.966 47 T CB 1.035 69.919 68.868 0.027 0.000 1.054 47 T HN 0.160 nan 8.240 nan 0.000 0.533 48 T N -1.378 113.215 114.554 0.064 0.000 3.194 48 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 48 T C 0.723 175.484 174.700 0.102 0.000 1.132 48 T CA -0.166 61.979 62.100 0.074 0.000 1.028 48 T CB -0.683 68.221 68.868 0.060 0.000 0.976 48 T HN 0.557 nan 8.240 nan 0.000 0.535 49 M N 2.049 121.725 119.600 0.128 0.000 2.211 49 M HA 0.365 4.845 4.480 -0.000 0.000 0.356 49 M C -0.054 176.394 176.300 0.246 0.000 1.216 49 M CA -0.239 55.180 55.300 0.198 0.000 1.134 49 M CB 1.154 33.885 32.600 0.217 0.000 1.564 49 M HN 0.030 nan 8.290 nan 0.000 0.463 50 S N 1.054 116.867 115.700 0.187 0.000 2.651 50 S HA 0.488 4.958 4.470 -0.000 0.000 0.291 50 S C -0.880 173.634 174.600 -0.143 0.000 1.141 50 S CA -0.709 57.562 58.200 0.119 0.000 1.027 50 S CB 0.777 64.019 63.200 0.069 0.000 1.043 50 S HN 0.381 nan 8.310 nan 0.000 0.530 51 Y N 3.025 123.096 120.300 -0.383 0.000 2.497 51 Y HA 0.142 4.692 4.550 -0.000 0.000 0.334 51 Y C -1.123 174.439 175.900 -0.563 0.000 1.199 51 Y CA -1.090 56.492 58.100 -0.863 0.000 1.425 51 Y CB 0.517 38.679 38.460 -0.496 0.000 1.291 51 Y HN 0.492 nan 8.280 nan 0.000 0.562 52 P HA 0.075 nan 4.420 nan 0.000 0.234 52 P C -0.454 176.799 177.300 -0.080 0.000 1.175 52 P CA 0.693 63.649 63.100 -0.240 0.000 0.801 52 P CB 0.464 32.026 31.700 -0.229 0.000 0.891 53 C N -0.808 118.468 119.300 -0.041 0.000 3.213 53 C HA 0.422 4.881 4.460 -0.000 0.000 0.319 53 C C -0.061 174.977 174.990 0.081 0.000 1.386 53 C CA -1.050 57.993 59.018 0.041 0.000 1.494 53 C CB 1.010 28.804 27.740 0.091 0.000 1.905 53 C HN 0.072 nan 8.230 nan 0.000 0.456 54 N N 1.023 119.759 118.700 0.059 0.000 2.483 54 N HA 0.193 4.932 4.740 -0.000 0.000 0.264 54 N C -1.105 174.482 175.510 0.127 0.000 1.197 54 N CA 0.270 53.352 53.050 0.054 0.000 0.927 54 N CB 0.332 38.822 38.487 0.005 0.000 1.065 54 N HN 0.753 nan 8.380 nan 0.000 0.461 55 Y N 0.624 120.905 120.300 -0.031 0.000 2.364 55 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 55 Y C 0.237 176.151 175.900 0.023 0.000 0.975 55 Y CA -0.438 57.672 58.100 0.017 0.000 1.089 55 Y CB 1.120 39.572 38.460 -0.013 0.000 1.192 55 Y HN 0.614 nan 8.280 nan 0.000 0.454 56 G N 3.854 112.198 108.800 -0.759 0.000 2.677 56 G HA2 0.494 4.454 3.960 -0.000 0.000 0.283 56 G HA3 0.494 4.454 3.960 -0.000 0.000 0.283 56 G C -1.884 172.815 174.900 -0.336 0.000 1.221 56 G CA -0.384 44.420 45.100 -0.494 0.000 0.851 56 G HN 0.843 nan 8.290 nan 0.000 0.504 57 F N -1.334 118.479 119.950 -0.229 0.000 2.662 57 F HA 0.799 5.326 4.527 -0.000 0.000 0.312 57 F C -1.003 174.739 175.800 -0.096 0.000 1.113 57 F CA -1.650 56.263 58.000 -0.146 0.000 0.951 57 F CB 1.254 40.199 39.000 -0.092 0.000 1.344 57 F HN 0.407 nan 8.300 nan 0.000 0.462 58 I N 3.582 124.247 120.570 0.158 0.000 2.312 58 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 58 I C -2.234 174.019 176.117 0.226 0.000 1.031 58 I CA -2.052 59.292 61.300 0.074 0.000 1.293 58 I CB 0.933 38.957 38.000 0.041 0.000 1.403 58 I HN 0.278 nan 8.210 nan 0.000 0.484 59 P HA -0.018 nan 4.420 nan 0.000 0.267 59 P C -0.370 176.991 177.300 0.102 0.000 1.200 59 P CA 0.323 63.535 63.100 0.186 0.000 0.772 59 P CB 0.375 32.092 31.700 0.029 0.000 0.855 60 D N -1.271 119.180 120.400 0.085 0.000 2.800 60 D HA -0.127 4.513 4.640 -0.000 0.000 0.232 60 D C -0.234 176.085 176.300 0.031 0.000 1.137 60 D CA 1.759 55.781 54.000 0.037 0.000 0.718 60 D CB -1.606 39.206 40.800 0.019 0.000 1.084 60 D HN 0.582 nan 8.370 nan 0.000 0.432 61 T N -2.829 111.750 114.554 0.042 0.000 2.916 61 T HA 0.729 5.078 4.350 -0.000 0.000 0.292 61 T C -0.797 173.907 174.700 0.006 0.000 1.055 61 T CA -1.062 61.054 62.100 0.026 0.000 1.009 61 T CB 2.414 71.306 68.868 0.040 0.000 1.118 61 T HN 0.024 nan 8.240 nan 0.000 0.497 62 L N 2.082 123.305 121.223 -0.001 0.000 2.441 62 L HA 0.579 4.919 4.340 -0.000 0.000 0.270 62 L C 0.016 176.881 176.870 -0.009 0.000 0.973 62 L CA -0.200 54.632 54.840 -0.013 0.000 0.842 62 L CB 1.971 44.020 42.059 -0.016 0.000 1.239 62 L HN 0.966 nan 8.230 nan 0.000 0.406 63 S N 2.074 117.768 115.700 -0.011 0.000 2.593 63 S HA 0.099 4.569 4.470 -0.000 0.000 0.269 63 S C 1.126 175.718 174.600 -0.013 0.000 1.334 63 S CA -0.337 57.858 58.200 -0.008 0.000 1.015 63 S CB 0.616 63.812 63.200 -0.006 0.000 0.912 63 S HN 0.663 nan 8.310 nan 0.000 0.541 64 N N 1.325 120.019 118.700 -0.011 0.000 2.585 64 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 64 N C 0.631 176.131 175.510 -0.017 0.000 1.102 64 N CA 0.844 53.887 53.050 -0.012 0.000 0.920 64 N CB -0.097 38.384 38.487 -0.010 0.000 0.963 64 N HN 0.656 nan 8.380 nan 0.000 0.447 65 D N -2.022 118.366 120.400 -0.019 0.000 2.325 65 D HA 0.177 4.817 4.640 -0.000 0.000 0.225 65 D C 1.331 177.613 176.300 -0.029 0.000 1.096 65 D CA 0.392 54.377 54.000 -0.024 0.000 0.844 65 D CB -0.426 40.359 40.800 -0.026 0.000 0.925 65 D HN 0.109 nan 8.370 nan 0.000 0.513 66 G N -0.306 108.477 108.800 -0.029 0.000 2.284 66 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.261 66 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.261 66 G C 0.040 174.911 174.900 -0.047 0.000 0.997 66 G CA 0.408 45.487 45.100 -0.034 0.000 0.621 66 G HN 0.461 nan 8.290 nan 0.000 0.534 67 D N 1.906 122.276 120.400 -0.049 0.000 2.312 67 D HA 0.435 5.075 4.640 -0.000 0.000 0.248 67 D C -1.923 174.337 176.300 -0.067 0.000 1.086 67 D CA -1.031 52.925 54.000 -0.073 0.000 0.948 67 D CB 1.339 42.103 40.800 -0.060 0.000 1.162 67 D HN 0.151 nan 8.370 nan 0.000 0.446 68 P HA -0.013 nan 4.420 nan 0.000 0.271 68 P C -0.134 177.171 177.300 0.007 0.000 1.233 68 P CA -0.341 62.726 63.100 -0.056 0.000 0.789 68 P CB 0.562 32.183 31.700 -0.132 0.000 0.951 69 V N 2.854 122.796 119.914 0.047 0.000 2.485 69 V HA -0.013 4.107 4.120 -0.000 0.000 0.287 69 V C 0.781 176.926 176.094 0.086 0.000 1.022 69 V CA 0.505 62.838 62.300 0.055 0.000 1.067 69 V CB -0.603 31.246 31.823 0.043 0.000 0.967 69 V HN 0.642 nan 8.190 nan 0.000 0.479 70 D N 4.965 125.414 120.400 0.083 0.000 2.277 70 D HA 0.620 5.260 4.640 -0.000 0.000 0.250 70 D C -0.609 175.732 176.300 0.069 0.000 1.032 70 D CA -0.638 53.409 54.000 0.078 0.000 0.947 70 D CB 1.964 42.866 40.800 0.170 0.000 1.159 70 D HN 0.227 nan 8.370 nan 0.000 0.460 71 V N 0.268 120.183 119.914 0.001 0.000 2.711 71 V HA 0.217 4.337 4.120 -0.000 0.000 0.304 71 V C -0.401 175.747 176.094 0.089 0.000 1.097 71 V CA -0.864 61.455 62.300 0.032 0.000 0.906 71 V CB 1.574 33.378 31.823 -0.032 0.000 1.015 71 V HN 0.468 nan 8.190 nan 0.000 0.427 72 L N 4.600 125.943 121.223 0.199 0.000 2.283 72 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 72 L C -0.214 176.709 176.870 0.089 0.000 1.073 72 L CA -0.405 54.572 54.840 0.228 0.000 0.822 72 L CB 1.274 43.500 42.059 0.278 0.000 1.186 72 L HN 0.429 nan 8.230 nan 0.000 0.436 73 V N 5.026 124.961 119.914 0.035 0.000 2.348 73 V HA 0.171 4.291 4.120 -0.000 0.000 0.270 73 V C 0.367 176.423 176.094 -0.064 0.000 1.037 73 V CA -0.597 61.671 62.300 -0.053 0.000 0.872 73 V CB 1.549 33.315 31.823 -0.095 0.000 1.002 73 V HN 0.390 nan 8.190 nan 0.000 0.464 74 V N 5.531 125.385 119.914 -0.100 0.000 2.470 74 V HA 0.671 4.791 4.120 -0.000 0.000 0.276 74 V C 0.600 176.523 176.094 -0.286 0.000 1.040 74 V CA 0.402 62.644 62.300 -0.098 0.000 1.008 74 V CB 0.711 32.524 31.823 -0.017 0.000 0.990 74 V HN 1.038 nan 8.190 nan 0.000 0.477 75 A N 3.042 125.765 122.820 -0.162 0.000 2.552 75 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 75 A C 0.103 177.644 177.584 -0.072 0.000 1.193 75 A CA -0.514 51.421 52.037 -0.170 0.000 0.713 75 A CB 0.856 19.786 19.000 -0.116 0.000 1.305 75 A HN 0.849 nan 8.150 nan 0.000 0.424 76 H N -0.963 118.188 119.070 0.135 0.000 2.544 76 H HA 0.201 4.757 4.556 -0.000 0.000 0.269 76 H C -0.298 174.717 175.328 -0.522 0.000 0.970 76 H CA 1.229 57.163 56.048 -0.190 0.000 1.219 76 H CB 0.116 29.701 29.762 -0.295 0.000 1.421 76 H HN 0.677 nan 8.280 nan 0.000 0.555 77 H N -0.842 118.328 119.070 0.168 0.000 2.851 77 H HA 0.239 4.795 4.556 -0.000 0.000 0.372 77 H C -2.351 173.012 175.328 0.057 0.000 1.158 77 H CA -2.386 53.724 56.048 0.104 0.000 1.159 77 H CB 1.778 31.599 29.762 0.097 0.000 1.757 77 H HN -0.011 nan 8.280 nan 0.000 0.546 78 P HA 0.074 nan 4.420 nan 0.000 0.271 78 P C -0.677 176.670 177.300 0.078 0.000 1.233 78 P CA -0.189 62.968 63.100 0.096 0.000 0.789 78 P CB 1.214 32.962 31.700 0.080 0.000 0.951 79 V N 0.689 120.625 119.914 0.036 0.000 3.102 79 V HA 0.335 4.455 4.120 -0.000 0.000 0.312 79 V C -0.240 175.847 176.094 -0.011 0.000 1.135 79 V CA -1.114 61.193 62.300 0.011 0.000 1.022 79 V CB 2.573 34.394 31.823 -0.002 0.000 1.056 79 V HN 0.440 nan 8.190 nan 0.000 0.436 80 V N 2.516 122.414 119.914 -0.025 0.000 2.686 80 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 80 V C -2.414 173.637 176.094 -0.072 0.000 1.055 80 V CA -1.878 60.392 62.300 -0.049 0.000 1.050 80 V CB 0.365 32.159 31.823 -0.048 0.000 0.984 80 V HN 0.758 nan 8.190 nan 0.000 0.482 81 P HA 0.283 nan 4.420 nan 0.000 0.266 81 P C 1.045 178.304 177.300 -0.069 0.000 1.195 81 P CA 1.637 64.638 63.100 -0.166 0.000 0.768 81 P CB 0.782 32.223 31.700 -0.431 0.000 0.838 82 G N 1.475 110.318 108.800 0.072 0.000 2.195 82 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 82 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 82 G C 0.346 175.268 174.900 0.036 0.000 0.984 82 G CA 0.271 45.499 45.100 0.214 0.000 0.633 82 G HN 0.803 nan 8.290 nan 0.000 0.525 83 S N -0.545 115.147 115.700 -0.014 0.000 2.603 83 S HA 0.679 5.149 4.470 -0.000 0.000 0.268 83 S C 0.085 174.638 174.600 -0.080 0.000 1.317 83 S CA -0.097 58.075 58.200 -0.046 0.000 1.012 83 S CB 2.446 65.622 63.200 -0.039 0.000 0.926 83 S HN 1.080 nan 8.310 nan 0.000 0.539 84 V N 2.425 122.285 119.914 -0.090 0.000 2.417 84 V HA 0.436 4.555 4.120 -0.000 0.000 0.291 84 V C -0.252 175.786 176.094 -0.094 0.000 1.024 84 V CA -0.702 61.527 62.300 -0.118 0.000 0.861 84 V CB 0.951 32.697 31.823 -0.128 0.000 0.985 84 V HN 0.837 nan 8.190 nan 0.000 0.436 85 I N 4.362 124.869 120.570 -0.105 0.000 2.330 85 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 85 I C 0.145 176.206 176.117 -0.094 0.000 1.001 85 I CA -0.704 60.542 61.300 -0.090 0.000 1.193 85 I CB 1.306 39.250 38.000 -0.094 0.000 1.345 85 I HN 0.500 nan 8.210 nan 0.000 0.461 86 K N 5.718 126.073 120.400 -0.075 0.000 2.379 86 K HA 0.461 4.781 4.320 -0.000 0.000 0.284 86 K C -0.750 175.804 176.600 -0.076 0.000 1.044 86 K CA -0.248 55.998 56.287 -0.068 0.000 0.974 86 K CB 0.633 33.104 32.500 -0.049 0.000 0.962 86 K HN 0.666 nan 8.250 nan 0.000 0.474 87 C N 1.365 120.618 119.300 -0.078 0.000 3.340 87 C HA 0.652 5.112 4.460 -0.000 0.000 0.333 87 C C -1.061 173.889 174.990 -0.066 0.000 1.464 87 C CA -1.448 57.516 59.018 -0.091 0.000 1.337 87 C CB 1.478 29.150 27.740 -0.113 0.000 1.740 87 C HN 0.979 nan 8.230 nan 0.000 0.450 88 R N 0.459 120.918 120.500 -0.068 0.000 2.621 88 R HA 0.784 5.124 4.340 -0.000 0.000 0.284 88 R C -0.825 175.452 176.300 -0.038 0.000 0.998 88 R CA -0.268 55.807 56.100 -0.042 0.000 0.895 88 R CB 1.542 31.825 30.300 -0.028 0.000 1.195 88 R HN 1.003 nan 8.270 nan 0.000 0.450 89 A N 3.435 126.243 122.820 -0.020 0.000 2.440 89 A HA 0.343 4.663 4.320 -0.000 0.000 0.251 89 A C 0.913 178.499 177.584 0.003 0.000 1.089 89 A CA -0.696 51.339 52.037 -0.005 0.000 0.779 89 A CB -0.156 18.848 19.000 0.006 0.000 1.022 89 A HN 0.966 nan 8.150 nan 0.000 0.492 90 I N -0.539 120.039 120.570 0.013 0.000 4.227 90 I HA 0.593 4.763 4.170 -0.000 0.000 0.334 90 I C 0.586 176.728 176.117 0.041 0.000 1.341 90 I CA 0.261 61.572 61.300 0.018 0.000 1.123 90 I CB 0.377 38.382 38.000 0.007 0.000 1.097 90 I HN 0.704 nan 8.210 nan 0.000 0.399 91 G N 0.704 109.544 108.800 0.067 0.000 2.428 91 G HA2 0.542 4.502 3.960 -0.000 0.000 0.305 91 G HA3 0.542 4.502 3.960 -0.000 0.000 0.305 91 G C -1.821 173.153 174.900 0.124 0.000 1.260 91 G CA -0.284 44.881 45.100 0.109 0.000 0.853 91 G HN -0.041 nan 8.290 nan 0.000 0.480 92 V N 0.034 120.052 119.914 0.174 0.000 2.851 92 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 92 V C -1.197 174.956 176.094 0.099 0.000 1.129 92 V CA -0.630 61.735 62.300 0.108 0.000 0.932 92 V CB 1.766 33.622 31.823 0.055 0.000 1.024 92 V HN 0.879 nan 8.190 nan 0.000 0.426 93 L N 4.910 126.073 121.223 -0.100 0.000 2.287 93 L HA 0.736 5.076 4.340 -0.000 0.000 0.287 93 L C -0.420 176.227 176.870 -0.371 0.000 1.022 93 L CA -0.069 54.489 54.840 -0.470 0.000 0.814 93 L CB 1.331 43.000 42.059 -0.650 0.000 1.217 93 L HN 0.717 nan 8.230 nan 0.000 0.420 94 M N 6.470 125.848 119.600 -0.370 0.000 2.180 94 M HA 0.598 5.078 4.480 -0.000 0.000 0.350 94 M C -0.526 175.633 176.300 -0.236 0.000 1.125 94 M CA 0.310 55.474 55.300 -0.227 0.000 1.031 94 M CB 1.570 34.092 32.600 -0.131 0.000 1.623 94 M HN 0.601 nan 8.290 nan 0.000 0.451 95 M N 0.805 120.291 119.600 -0.190 0.000 2.948 95 M HA 0.577 5.057 4.480 -0.000 0.000 0.278 95 M C -1.132 175.116 176.300 -0.086 0.000 1.293 95 M CA -0.821 54.389 55.300 -0.149 0.000 0.777 95 M CB 2.553 35.029 32.600 -0.208 0.000 1.713 95 M HN 0.475 nan 8.290 nan 0.000 0.444 96 E N 1.083 121.256 120.200 -0.046 0.000 2.290 96 E HA 0.334 4.684 4.350 -0.000 0.000 0.274 96 E C -2.079 174.444 176.600 -0.127 0.000 0.889 96 E CA -0.457 55.932 56.400 -0.018 0.000 0.760 96 E CB 2.010 31.784 29.700 0.123 0.000 1.206 96 E HN 0.690 nan 8.360 nan 0.000 0.419 97 D N 2.284 122.463 120.400 -0.369 0.000 2.801 97 D HA 0.048 4.688 4.640 -0.000 0.000 0.277 97 D C 1.011 176.539 176.300 -1.286 0.000 1.125 97 D CA -0.388 53.067 54.000 -0.909 0.000 1.102 97 D CB 0.107 40.575 40.800 -0.554 0.000 1.400 97 D HN 0.459 nan 8.370 nan 0.000 0.601 98 E N 0.199 119.499 120.200 -1.500 0.000 2.153 98 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 98 E C 0.998 177.399 176.600 -0.333 0.000 0.988 98 E CA 1.314 57.142 56.400 -0.953 0.000 0.811 98 E CB -0.580 28.703 29.700 -0.694 0.000 0.746 98 E HN 0.294 nan 8.360 nan 0.000 0.466 99 S N 0.414 115.929 115.700 -0.309 0.000 2.593 99 S HA 0.406 4.876 4.470 -0.000 0.000 0.217 99 S C 0.896 175.427 174.600 -0.115 0.000 0.966 99 S CA 0.227 58.335 58.200 -0.154 0.000 0.914 99 S CB 0.472 63.594 63.200 -0.129 0.000 0.776 99 S HN 0.771 nan 8.310 nan 0.000 0.523 100 G N 1.314 110.028 108.800 -0.145 0.000 2.384 100 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.200 100 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.200 100 G C -0.908 173.943 174.900 -0.082 0.000 1.205 100 G CA -0.692 44.365 45.100 -0.070 0.000 1.116 100 G HN 0.315 nan 8.290 nan 0.000 0.547 101 L N 1.345 122.540 121.223 -0.047 0.000 2.453 101 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 101 L C -0.313 176.520 176.870 -0.061 0.000 1.182 101 L CA 0.666 55.480 54.840 -0.043 0.000 0.858 101 L CB 0.948 42.991 42.059 -0.027 0.000 1.120 101 L HN 0.738 nan 8.230 nan 0.000 0.474 102 D N 3.367 123.723 120.400 -0.074 0.000 2.323 102 D HA 0.272 4.912 4.640 -0.000 0.000 0.242 102 D C -1.317 174.919 176.300 -0.108 0.000 1.347 102 D CA -0.327 53.623 54.000 -0.085 0.000 0.988 102 D CB 0.735 41.471 40.800 -0.107 0.000 1.314 102 D HN 0.574 nan 8.370 nan 0.000 0.564 103 E N 2.515 122.670 120.200 -0.076 0.000 2.151 103 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 103 E C -0.387 176.178 176.600 -0.058 0.000 0.936 103 E CA -0.702 55.648 56.400 -0.084 0.000 0.777 103 E CB 1.854 31.525 29.700 -0.049 0.000 1.108 103 E HN 0.137 nan 8.360 nan 0.000 0.401 104 K N 3.350 123.693 120.400 -0.094 0.000 2.307 104 K HA 0.400 4.720 4.320 -0.000 0.000 0.263 104 K C -0.266 176.334 176.600 0.000 0.000 0.973 104 K CA -0.614 55.660 56.287 -0.022 0.000 0.846 104 K CB 1.690 34.159 32.500 -0.053 0.000 1.100 104 K HN 0.394 nan 8.250 nan 0.000 0.438 105 I N 3.718 124.313 120.570 0.041 0.000 2.692 105 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 105 I C 0.311 176.474 176.117 0.076 0.000 1.159 105 I CA -0.115 61.215 61.300 0.051 0.000 1.423 105 I CB 0.333 38.356 38.000 0.038 0.000 1.380 105 I HN 0.307 nan 8.210 nan 0.000 0.580 106 I N 5.586 126.212 120.570 0.093 0.000 2.339 106 I HA 0.572 4.741 4.170 -0.000 0.000 0.290 106 I C 0.298 176.443 176.117 0.046 0.000 0.994 106 I CA -0.159 61.205 61.300 0.105 0.000 1.191 106 I CB 0.840 38.950 38.000 0.183 0.000 1.343 106 I HN 0.618 nan 8.210 nan 0.000 0.458 107 A N 6.439 129.261 122.820 0.004 0.000 2.479 107 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 107 A C -0.692 176.815 177.584 -0.129 0.000 1.121 107 A CA -0.539 51.467 52.037 -0.051 0.000 0.743 107 A CB 2.362 21.328 19.000 -0.057 0.000 1.323 107 A HN 0.593 nan 8.150 nan 0.000 0.415 108 V N -2.541 117.255 119.914 -0.197 0.000 3.102 108 V HA 0.825 4.945 4.120 -0.000 0.000 0.312 108 V C -3.172 172.674 176.094 -0.413 0.000 1.135 108 V CA -2.813 59.222 62.300 -0.443 0.000 1.022 108 V CB 1.605 33.162 31.823 -0.443 0.000 1.056 108 V HN 0.621 nan 8.190 nan 0.000 0.436 109 P HA 0.200 nan 4.420 nan 0.000 0.266 109 P C 0.292 177.510 177.300 -0.137 0.000 1.195 109 P CA 0.398 63.325 63.100 -0.288 0.000 0.768 109 P CB 0.194 31.745 31.700 -0.249 0.000 0.838 110 T N -0.724 113.788 114.554 -0.069 0.000 2.795 110 T HA 0.030 4.380 4.350 -0.000 0.000 0.314 110 T C 1.274 175.991 174.700 0.028 0.000 1.069 110 T CA 0.002 62.093 62.100 -0.016 0.000 1.071 110 T CB -0.003 68.856 68.868 -0.015 0.000 0.988 110 T HN 0.164 nan 8.240 nan 0.000 0.543 111 S N 0.736 116.464 115.700 0.046 0.000 2.453 111 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 111 S C 1.906 176.544 174.600 0.064 0.000 1.005 111 S CA 1.010 59.255 58.200 0.075 0.000 0.949 111 S CB -0.385 62.857 63.200 0.071 0.000 0.774 111 S HN 0.940 nan 8.310 nan 0.000 0.510 112 K N 1.668 122.092 120.400 0.041 0.000 2.211 112 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 112 K C 1.665 178.288 176.600 0.038 0.000 1.050 112 K CA 1.198 57.505 56.287 0.034 0.000 0.945 112 K CB -0.326 32.185 32.500 0.019 0.000 0.732 112 K HN 0.258 nan 8.250 nan 0.000 0.451 113 L N -0.380 120.866 121.223 0.039 0.000 2.095 113 L HA 0.070 4.409 4.340 -0.000 0.000 0.204 113 L C 0.227 177.151 176.870 0.089 0.000 1.080 113 L CA 0.856 55.723 54.840 0.045 0.000 0.759 113 L CB -0.175 41.896 42.059 0.019 0.000 0.914 113 L HN 0.385 nan 8.230 nan 0.000 0.439 114 D N -0.969 119.507 120.400 0.127 0.000 2.318 114 D HA 0.103 4.743 4.640 -0.000 0.000 0.233 114 D C 0.331 176.780 176.300 0.248 0.000 1.348 114 D CA -0.136 53.995 54.000 0.218 0.000 0.983 114 D CB 1.251 42.260 40.800 0.349 0.000 1.416 114 D HN 0.012 nan 8.370 nan 0.000 0.558 115 I N 2.389 123.061 120.570 0.170 0.000 2.700 115 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 115 I C 1.837 178.051 176.117 0.161 0.000 1.219 115 I CA 1.667 63.050 61.300 0.138 0.000 1.463 115 I CB 0.327 38.380 38.000 0.088 0.000 1.092 115 I HN 0.435 nan 8.210 nan 0.000 0.452 116 T N -2.909 111.749 114.554 0.174 0.000 3.160 116 T HA -0.026 4.324 4.350 -0.000 0.000 0.257 116 T C 1.019 175.734 174.700 0.025 0.000 1.147 116 T CA 0.490 62.651 62.100 0.102 0.000 1.064 116 T CB -0.533 68.353 68.868 0.030 0.000 0.949 116 T HN 0.300 nan 8.240 nan 0.000 0.526 117 F N 0.847 120.870 119.950 0.122 0.000 2.695 117 F HA 0.355 4.882 4.527 -0.000 0.000 0.303 117 F C 1.876 177.633 175.800 -0.072 0.000 1.091 117 F CA -0.754 57.234 58.000 -0.020 0.000 1.300 117 F CB 0.164 39.135 39.000 -0.049 0.000 1.071 117 F HN 0.120 nan 8.300 nan 0.000 0.578 118 D N 0.357 120.867 120.400 0.183 0.000 2.178 118 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 118 D C 1.759 178.117 176.300 0.098 0.000 0.980 118 D CA 1.485 55.566 54.000 0.135 0.000 0.842 118 D CB -0.033 40.849 40.800 0.137 0.000 0.948 118 D HN 0.537 nan 8.370 nan 0.000 0.472 119 H N -1.113 117.985 119.070 0.048 0.000 2.555 119 H HA 0.193 4.748 4.556 -0.000 0.000 0.269 119 H C 0.714 176.065 175.328 0.037 0.000 0.988 119 H CA 0.009 56.073 56.048 0.028 0.000 1.178 119 H CB -0.200 29.565 29.762 0.005 0.000 1.373 119 H HN 0.031 nan 8.280 nan 0.000 0.588 120 I N 2.330 122.680 120.570 -0.367 0.000 2.291 120 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 120 I C 0.275 176.353 176.117 -0.065 0.000 1.050 120 I CA -0.237 60.925 61.300 -0.230 0.000 1.245 120 I CB 1.290 39.168 38.000 -0.204 0.000 1.405 120 I HN 0.315 nan 8.210 nan 0.000 0.478 121 K N 4.287 124.664 120.400 -0.038 0.000 2.436 121 K HA 0.321 4.641 4.320 -0.000 0.000 0.198 121 K C 0.319 176.915 176.600 -0.007 0.000 1.174 121 K CA 0.236 56.516 56.287 -0.011 0.000 0.951 121 K CB 1.309 33.810 32.500 0.002 0.000 1.040 121 K HN 0.518 nan 8.250 nan 0.000 0.536 122 E N 0.374 120.565 120.200 -0.015 0.000 2.456 122 E HA 0.179 4.529 4.350 -0.000 0.000 0.276 122 E C 0.496 177.075 176.600 -0.035 0.000 0.981 122 E CA -0.634 55.756 56.400 -0.015 0.000 0.814 122 E CB 1.344 31.037 29.700 -0.012 0.000 1.382 122 E HN -0.222 nan 8.360 nan 0.000 0.459 123 L N 1.219 122.411 121.223 -0.052 0.000 2.191 123 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 123 L C 1.722 178.507 176.870 -0.143 0.000 1.103 123 L CA 1.544 56.313 54.840 -0.117 0.000 0.769 123 L CB -1.058 40.878 42.059 -0.205 0.000 0.908 123 L HN 0.615 nan 8.230 nan 0.000 0.438 124 D N 0.227 120.564 120.400 -0.104 0.000 2.170 124 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 124 D C 1.477 177.741 176.300 -0.060 0.000 1.004 124 D CA 1.415 55.367 54.000 -0.081 0.000 0.860 124 D CB 0.125 40.898 40.800 -0.046 0.000 0.931 124 D HN 0.358 nan 8.370 nan 0.000 0.448 125 D N -0.673 119.698 120.400 -0.047 0.000 2.355 125 D HA 0.019 4.659 4.640 -0.000 0.000 0.218 125 D C 0.571 176.853 176.300 -0.031 0.000 1.004 125 D CA -0.021 53.963 54.000 -0.027 0.000 0.880 125 D CB 0.473 41.248 40.800 -0.042 0.000 0.911 125 D HN 0.285 nan 8.370 nan 0.000 0.528 126 L N 0.996 122.190 121.223 -0.049 0.000 2.371 126 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 126 L C 0.744 177.593 176.870 -0.036 0.000 1.124 126 L CA -0.675 54.144 54.840 -0.034 0.000 0.816 126 L CB 1.602 43.632 42.059 -0.049 0.000 1.129 126 L HN 0.065 nan 8.230 nan 0.000 0.448 127 C N 3.793 123.088 119.300 -0.008 0.000 2.334 127 C HA -0.068 4.392 4.460 -0.000 0.000 0.395 127 C C 1.931 176.909 174.990 -0.021 0.000 1.507 127 C CA -0.466 58.549 59.018 -0.004 0.000 1.494 127 C CB -0.356 27.393 27.740 0.015 0.000 2.509 127 C HN 0.833 nan 8.230 nan 0.000 0.599 128 E N 3.693 123.877 120.200 -0.025 0.000 2.110 128 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 128 E C 1.766 178.366 176.600 -0.001 0.000 0.988 128 E CA 1.308 57.687 56.400 -0.034 0.000 0.804 128 E CB -0.340 29.343 29.700 -0.028 0.000 0.745 128 E HN 0.900 nan 8.360 nan 0.000 0.458 129 M N 0.667 120.274 119.600 0.011 0.000 2.254 129 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 129 M C 1.987 178.315 176.300 0.047 0.000 1.066 129 M CA 0.703 56.018 55.300 0.026 0.000 1.123 129 M CB -0.292 32.318 32.600 0.016 0.000 1.388 129 M HN 0.129 nan 8.290 nan 0.000 0.425 130 L N -0.011 121.239 121.223 0.045 0.000 2.046 130 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 130 L C 1.974 178.913 176.870 0.116 0.000 1.077 130 L CA 1.956 56.837 54.840 0.069 0.000 0.747 130 L CB -0.706 41.389 42.059 0.059 0.000 0.896 130 L HN 0.252 nan 8.230 nan 0.000 0.432 131 K N -0.613 119.843 120.400 0.092 0.000 2.097 131 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 131 K C 2.129 178.900 176.600 0.286 0.000 1.050 131 K CA 1.359 57.743 56.287 0.162 0.000 0.938 131 K CB -0.075 32.354 32.500 -0.120 0.000 0.718 131 K HN 0.323 nan 8.250 nan 0.000 0.442 132 K N 0.567 121.078 120.400 0.185 0.000 2.057 132 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 132 K C 2.210 178.951 176.600 0.236 0.000 1.050 132 K CA 0.994 57.407 56.287 0.210 0.000 0.935 132 K CB -0.049 32.528 32.500 0.129 0.000 0.715 132 K HN 0.041 nan 8.250 nan 0.000 0.439 133 R N 1.411 122.019 120.500 0.179 0.000 2.091 133 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 133 R C 2.111 178.562 176.300 0.253 0.000 1.136 133 R CA 1.271 57.477 56.100 0.176 0.000 0.959 133 R CB -0.243 30.118 30.300 0.101 0.000 0.856 133 R HN 0.123 nan 8.270 nan 0.000 0.437 134 I N -0.005 120.726 120.570 0.267 0.000 2.127 134 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 134 I C 2.246 178.618 176.117 0.424 0.000 1.075 134 I CA 1.279 62.778 61.300 0.332 0.000 1.334 134 I CB -0.326 37.905 38.000 0.384 0.000 1.040 134 I HN 0.062 nan 8.210 nan 0.000 0.405 135 V N 0.515 120.657 119.914 0.380 0.000 2.287 135 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 135 V C 2.552 178.831 176.094 0.308 0.000 1.053 135 V CA 2.236 64.718 62.300 0.304 0.000 1.027 135 V CB -1.018 30.979 31.823 0.290 0.000 0.646 135 V HN 0.529 nan 8.190 nan 0.000 0.447 136 H N -0.965 118.248 119.070 0.239 0.000 2.387 136 H HA -0.227 4.329 4.556 -0.000 0.000 0.299 136 H C 2.249 177.718 175.328 0.235 0.000 1.099 136 H CA 2.285 58.485 56.048 0.254 0.000 1.315 136 H CB -0.106 29.761 29.762 0.175 0.000 1.380 136 H HN 0.459 nan 8.280 nan 0.000 0.513 137 F N 0.601 120.603 119.950 0.087 0.000 2.075 137 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 137 F C 2.025 177.641 175.800 -0.307 0.000 1.113 137 F CA 1.459 59.346 58.000 -0.188 0.000 1.218 137 F CB -0.922 37.813 39.000 -0.441 0.000 0.984 137 F HN 0.009 nan 8.300 nan 0.000 0.472 138 F N 1.199 121.046 119.950 -0.171 0.000 2.134 138 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 138 F C 2.430 178.163 175.800 -0.111 0.000 1.097 138 F CA 1.860 59.717 58.000 -0.238 0.000 1.264 138 F CB -0.795 38.147 39.000 -0.097 0.000 1.001 138 F HN 0.057 nan 8.300 nan 0.000 0.479 139 E N -1.528 118.675 120.200 0.005 0.000 2.418 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 139 E C 1.309 177.589 176.600 -0.533 0.000 1.026 139 E CA 0.734 57.012 56.400 -0.203 0.000 0.862 139 E CB -0.059 29.500 29.700 -0.235 0.000 0.799 139 E HN 0.541 nan 8.360 nan 0.000 0.518 140 H N -1.827 117.138 119.070 -0.174 0.000 3.205 140 H HA 0.002 4.557 4.556 -0.000 0.000 0.252 140 H C 1.379 176.585 175.328 -0.204 0.000 1.015 140 H CA 0.303 56.220 56.048 -0.218 0.000 1.192 140 H CB 0.370 29.918 29.762 -0.357 0.000 1.474 140 H HN 0.278 nan 8.280 nan 0.000 0.484 141 Y N 1.623 121.638 120.300 -0.474 0.000 2.561 141 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 141 Y C 1.079 176.794 175.900 -0.307 0.000 1.141 141 Y CA 0.150 57.929 58.100 -0.534 0.000 1.303 141 Y CB -0.151 37.591 38.460 -1.196 0.000 1.015 141 Y HN -0.149 nan 8.280 nan 0.000 0.547 142 K N 0.222 120.265 120.400 -0.594 0.000 2.397 142 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 142 K C 0.386 176.855 176.600 -0.218 0.000 1.022 142 K CA 0.217 56.213 56.287 -0.486 0.000 1.141 142 K CB 0.254 32.452 32.500 -0.503 0.000 0.857 142 K HN 0.150 nan 8.250 nan 0.000 0.514 143 D N 1.076 121.390 120.400 -0.143 0.000 2.264 143 D HA -0.078 4.561 4.640 -0.000 0.000 0.208 143 D C 1.155 177.428 176.300 -0.044 0.000 0.966 143 D CA 1.035 55.000 54.000 -0.059 0.000 0.864 143 D CB 0.283 41.085 40.800 0.003 0.000 0.933 143 D HN 0.211 nan 8.370 nan 0.000 0.499 144 L N 0.125 121.312 121.223 -0.061 0.000 2.728 144 L HA 0.213 4.553 4.340 -0.000 0.000 0.238 144 L C 0.464 177.306 176.870 -0.047 0.000 1.143 144 L CA -0.190 54.627 54.840 -0.039 0.000 0.937 144 L CB 0.348 42.392 42.059 -0.025 0.000 1.225 144 L HN -0.163 nan 8.230 nan 0.000 0.507 145 E N 1.806 121.963 120.200 -0.073 0.000 2.081 145 E HA 0.178 4.528 4.350 -0.000 0.000 0.276 145 E C -0.317 176.258 176.600 -0.043 0.000 0.950 145 E CA -0.537 55.820 56.400 -0.072 0.000 0.776 145 E CB 0.766 30.390 29.700 -0.127 0.000 1.094 145 E HN -0.011 nan 8.360 nan 0.000 0.402 146 K N 3.072 123.458 120.400 -0.024 0.000 2.451 146 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 146 K C 0.648 177.247 176.600 -0.001 0.000 1.020 146 K CA 1.078 57.362 56.287 -0.005 0.000 1.008 146 K CB 0.564 33.062 32.500 -0.003 0.000 0.917 146 K HN 0.922 nan 8.250 nan 0.000 0.478 147 G N 2.471 111.291 108.800 0.034 0.000 2.157 147 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 147 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 147 G C -0.382 174.542 174.900 0.040 0.000 0.979 147 G CA 0.084 45.216 45.100 0.053 0.000 0.650 147 G HN 0.500 nan 8.290 nan 0.000 0.529 148 K N -0.268 120.147 120.400 0.024 0.000 2.469 148 K HA 0.811 5.131 4.320 -0.000 0.000 0.254 148 K C -0.244 176.368 176.600 0.020 0.000 0.939 148 K CA -0.563 55.668 56.287 -0.094 0.000 0.812 148 K CB 1.994 34.389 32.500 -0.176 0.000 1.301 148 K HN 0.556 nan 8.250 nan 0.000 0.433 149 W N -0.234 120.996 121.300 -0.117 0.000 3.057 149 W HA 0.661 5.321 4.660 -0.000 0.000 0.328 149 W C -2.008 174.458 176.519 -0.088 0.000 1.232 149 W CA -0.876 56.399 57.345 -0.117 0.000 1.187 149 W CB 0.167 29.570 29.460 -0.095 0.000 1.417 149 W HN 0.246 nan 8.180 nan 0.000 0.569 150 V N 2.201 122.281 119.914 0.277 0.000 2.808 150 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 150 V C -0.489 175.777 176.094 0.287 0.000 1.099 150 V CA -0.916 61.491 62.300 0.178 0.000 0.920 150 V CB 1.913 33.796 31.823 0.100 0.000 1.014 150 V HN 0.423 nan 8.190 nan 0.000 0.425 151 K N 2.482 123.053 120.400 0.285 0.000 2.345 151 K HA 0.624 4.943 4.320 -0.000 0.000 0.255 151 K C -1.068 175.557 176.600 0.041 0.000 0.934 151 K CA -0.591 55.783 56.287 0.145 0.000 0.801 151 K CB 2.303 34.897 32.500 0.156 0.000 1.137 151 K HN 0.474 nan 8.250 nan 0.000 0.424 152 V N 3.376 123.284 119.914 -0.010 0.000 2.488 152 V HA 0.083 4.203 4.120 -0.000 0.000 0.277 152 V C 1.589 177.643 176.094 -0.066 0.000 1.046 152 V CA 0.109 62.356 62.300 -0.088 0.000 0.986 152 V CB 1.020 32.781 31.823 -0.103 0.000 0.989 152 V HN 0.961 nan 8.190 nan 0.000 0.475 153 T N 1.050 115.549 114.554 -0.092 0.000 3.023 153 T HA 0.491 4.841 4.350 -0.000 0.000 0.249 153 T C 0.721 175.397 174.700 -0.040 0.000 1.050 153 T CA 0.546 62.619 62.100 -0.044 0.000 1.088 153 T CB 0.666 69.517 68.868 -0.028 0.000 0.946 153 T HN 1.047 nan 8.240 nan 0.000 0.480 154 G N -0.648 108.087 108.800 -0.108 0.000 2.427 154 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 154 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 154 G C -2.300 172.495 174.900 -0.174 0.000 1.280 154 G CA -1.164 43.915 45.100 -0.034 0.000 0.837 154 G HN 0.256 nan 8.290 nan 0.000 0.482 155 W N -0.869 120.437 121.300 0.010 0.000 2.962 155 W HA 0.726 5.385 4.660 -0.000 0.000 0.341 155 W C 0.329 176.852 176.519 0.007 0.000 1.155 155 W CA -0.209 57.140 57.345 0.008 0.000 1.165 155 W CB 2.367 31.836 29.460 0.014 0.000 1.435 155 W HN 0.880 nan 8.180 nan 0.000 0.546 156 G N 0.579 109.540 108.800 0.268 0.000 2.569 156 G HA2 0.561 4.521 3.960 -0.000 0.000 0.300 156 G HA3 0.561 4.521 3.960 -0.000 0.000 0.300 156 G C -1.148 173.838 174.900 0.144 0.000 1.269 156 G CA -0.705 44.488 45.100 0.155 0.000 0.959 156 G HN 0.415 nan 8.290 nan 0.000 0.478 157 D N -0.823 119.631 120.400 0.089 0.000 2.511 157 D HA 0.182 4.822 4.640 -0.000 0.000 0.276 157 D C 1.385 177.717 176.300 0.052 0.000 1.220 157 D CA -0.767 53.271 54.000 0.063 0.000 1.077 157 D CB 1.058 41.882 40.800 0.041 0.000 1.126 157 D HN 0.392 nan 8.370 nan 0.000 0.583 158 K N -0.815 119.607 120.400 0.036 0.000 2.063 158 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 158 K C 1.864 178.479 176.600 0.026 0.000 1.048 158 K CA 1.189 57.493 56.287 0.028 0.000 0.928 158 K CB -0.266 32.245 32.500 0.018 0.000 0.713 158 K HN 0.266 nan 8.250 nan 0.000 0.442 159 V N 1.421 121.350 119.914 0.024 0.000 2.407 159 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 159 V C 2.304 178.411 176.094 0.022 0.000 1.055 159 V CA 1.821 64.133 62.300 0.020 0.000 1.049 159 V CB -0.429 31.405 31.823 0.019 0.000 0.662 159 V HN 0.323 nan 8.190 nan 0.000 0.455 160 K N 1.064 121.481 120.400 0.029 0.000 2.148 160 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 160 K C 1.989 178.606 176.600 0.028 0.000 1.050 160 K CA 1.660 57.965 56.287 0.030 0.000 0.942 160 K CB -0.614 31.910 32.500 0.041 0.000 0.724 160 K HN 0.399 nan 8.250 nan 0.000 0.446 161 A N 0.512 123.351 122.820 0.032 0.000 1.872 161 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 161 A C 1.936 179.532 177.584 0.020 0.000 1.187 161 A CA 1.475 53.530 52.037 0.030 0.000 0.614 161 A CB -0.471 18.550 19.000 0.036 0.000 0.826 161 A HN 0.447 nan 8.150 nan 0.000 0.442 162 E N -0.762 119.448 120.200 0.017 0.000 2.268 162 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 162 E C 1.813 178.419 176.600 0.011 0.000 0.995 162 E CA 1.447 57.854 56.400 0.012 0.000 0.836 162 E CB -0.114 29.592 29.700 0.010 0.000 0.763 162 E HN 0.592 nan 8.360 nan 0.000 0.491 163 T N 0.632 115.194 114.554 0.012 0.000 2.894 163 T HA -0.041 4.309 4.350 -0.000 0.000 0.258 163 T C 1.562 176.267 174.700 0.010 0.000 1.043 163 T CA 0.309 62.415 62.100 0.011 0.000 1.141 163 T CB 0.023 68.898 68.868 0.012 0.000 0.873 163 T HN -0.012 nan 8.240 nan 0.000 0.449 164 L N 1.105 122.335 121.223 0.011 0.000 2.042 164 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 164 L C 2.231 179.107 176.870 0.010 0.000 1.076 164 L CA 1.358 56.204 54.840 0.010 0.000 0.749 164 L CB -1.019 41.047 42.059 0.011 0.000 0.893 164 L HN 0.311 nan 8.230 nan 0.000 0.432 165 I N -0.683 119.893 120.570 0.011 0.000 2.202 165 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 165 I C 2.536 178.658 176.117 0.007 0.000 1.091 165 I CA 1.262 62.568 61.300 0.010 0.000 1.368 165 I CB -0.244 37.761 38.000 0.008 0.000 1.058 165 I HN 0.244 nan 8.210 nan 0.000 0.410 166 K N 1.416 121.820 120.400 0.006 0.000 2.097 166 K HA -0.179 4.140 4.320 -0.000 0.000 0.205 166 K C 1.898 178.500 176.600 0.004 0.000 1.050 166 K CA 1.452 57.742 56.287 0.004 0.000 0.938 166 K CB -0.045 32.458 32.500 0.004 0.000 0.718 166 K HN 0.253 nan 8.250 nan 0.000 0.442 167 E N -0.555 119.647 120.200 0.005 0.000 2.153 167 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 167 E C 1.928 178.529 176.600 0.003 0.000 0.988 167 E CA 1.088 57.490 56.400 0.003 0.000 0.811 167 E CB -0.131 29.571 29.700 0.003 0.000 0.746 167 E HN 0.600 nan 8.360 nan 0.000 0.466 168 G N 0.847 109.650 108.800 0.005 0.000 2.408 168 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 168 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 168 G C 1.531 176.435 174.900 0.006 0.000 1.156 168 G CA 0.127 45.230 45.100 0.006 0.000 0.793 168 G HN 0.121 nan 8.290 nan 0.000 0.535 169 I N 0.764 121.337 120.570 0.006 0.000 2.676 169 I HA -0.022 4.147 4.170 -0.000 0.000 0.259 169 I C 1.427 177.545 176.117 0.002 0.000 1.194 169 I CA 0.727 62.030 61.300 0.005 0.000 1.473 169 I CB 0.106 38.108 38.000 0.004 0.000 1.096 169 I HN 0.016 nan 8.210 nan 0.000 0.443 170 D N 0.048 120.449 120.400 0.001 0.000 2.366 170 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 170 D C 1.165 177.464 176.300 -0.001 0.000 1.022 170 D CA 0.253 54.253 54.000 -0.000 0.000 0.868 170 D CB 0.300 41.100 40.800 0.000 0.000 0.953 170 D HN 0.192 nan 8.370 nan 0.000 0.514 171 R N 0.000 120.499 120.500 -0.002 0.000 2.786 171 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 171 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 171 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535