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_E 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 0.000 176.583 176.600 -0.028 0.000 1.382 14 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 14 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 15 I N -0.403 120.144 120.570 -0.037 0.000 2.646 15 I HA 0.585 4.727 4.170 -0.046 0.000 0.299 15 I C -0.431 175.651 176.117 -0.058 0.000 1.036 15 I CA -1.020 60.255 61.300 -0.041 0.000 1.074 15 I CB 1.834 39.812 38.000 -0.037 0.000 1.258 15 I HN 0.138 nan 8.210 nan 0.000 0.430 16 N N 3.920 122.580 118.700 -0.066 0.000 2.455 16 N HA 0.487 5.199 4.740 -0.046 0.000 0.280 16 N C -1.002 174.432 175.510 -0.128 0.000 1.055 16 N CA -0.324 52.670 53.050 -0.094 0.000 0.961 16 N CB 2.366 40.797 38.487 -0.094 0.000 1.121 16 N HN 0.457 nan 8.380 nan 0.000 0.476 17 V N 3.866 123.685 119.914 -0.157 0.000 2.443 17 V HA 0.326 4.418 4.120 -0.046 0.000 0.293 17 V C -0.011 175.915 176.094 -0.279 0.000 1.021 17 V CA -0.940 61.231 62.300 -0.215 0.000 0.848 17 V CB 1.435 33.160 31.823 -0.165 0.000 0.998 17 V HN 0.404 nan 8.190 nan 0.000 0.424 18 I N 5.440 125.730 120.570 -0.466 0.000 2.471 18 I HA 0.297 4.440 4.170 -0.046 0.000 0.286 18 I C 0.129 176.033 176.117 -0.356 0.000 1.079 18 I CA -0.666 60.357 61.300 -0.461 0.000 1.398 18 I CB 0.547 38.108 38.000 -0.731 0.000 1.403 18 I HN 0.290 nan 8.210 nan 0.000 0.530 19 I N 6.437 126.907 120.570 -0.168 0.000 2.352 19 I HA 0.160 4.302 4.170 -0.046 0.000 0.290 19 I C 1.389 177.505 176.117 -0.000 0.000 1.036 19 I CA 0.119 61.362 61.300 -0.095 0.000 1.336 19 I CB 0.595 38.556 38.000 -0.065 0.000 1.407 19 I HN 0.646 nan 8.210 nan 0.000 0.497 20 E N 5.546 125.750 120.200 0.008 0.000 2.127 20 E HA 0.222 4.545 4.350 -0.046 0.000 0.191 20 E C -0.110 176.513 176.600 0.038 0.000 0.964 20 E CA 0.825 57.247 56.400 0.037 0.000 0.832 20 E CB 0.505 30.292 29.700 0.144 0.000 0.790 20 E HN 0.482 nan 8.360 nan 0.000 0.465 21 I N 1.891 122.480 120.570 0.033 0.000 2.500 21 I HA 0.295 4.438 4.170 -0.046 0.000 0.286 21 I C -2.663 173.437 176.117 -0.027 0.000 1.063 21 I CA -2.598 58.691 61.300 -0.019 0.000 1.062 21 I CB 2.064 39.860 38.000 -0.341 0.000 1.223 21 I HN -0.238 nan 8.210 nan 0.000 0.435 22 P HA 0.219 nan 4.420 nan 0.000 0.276 22 P C -0.385 176.938 177.300 0.038 0.000 1.244 22 P CA -0.660 62.455 63.100 0.026 0.000 0.801 22 P CB 0.564 32.286 31.700 0.036 0.000 1.006 23 M N 0.222 119.849 119.600 0.045 0.000 2.245 23 M HA 0.173 4.625 4.480 -0.046 0.000 0.344 23 M C 0.023 176.348 176.300 0.043 0.000 1.170 23 M CA 0.375 55.700 55.300 0.041 0.000 1.135 23 M CB -0.307 32.315 32.600 0.035 0.000 1.574 23 M HN 0.243 nan 8.290 nan 0.000 0.452 24 N N 0.875 119.591 118.700 0.026 0.000 2.708 24 N HA -0.167 4.545 4.740 -0.046 0.000 0.249 24 N C 0.424 175.966 175.510 0.053 0.000 1.097 24 N CA 1.209 54.279 53.050 0.032 0.000 0.710 24 N CB -1.465 37.043 38.487 0.035 0.000 1.032 24 N HN 0.949 nan 8.380 nan 0.000 0.551 25 S N -1.768 113.971 115.700 0.066 0.000 2.501 25 S HA 0.423 4.865 4.470 -0.046 0.000 0.220 25 S C 1.283 175.926 174.600 0.073 0.000 0.997 25 S CA 0.801 59.044 58.200 0.071 0.000 0.919 25 S CB 0.986 64.232 63.200 0.078 0.000 0.778 25 S HN 1.043 nan 8.310 nan 0.000 0.523 26 G N 2.171 111.020 108.800 0.081 0.000 2.378 26 G HA2 -0.033 3.899 3.960 -0.046 0.000 0.198 26 G HA3 -0.033 3.899 3.960 -0.046 0.000 0.198 26 G C -2.583 172.366 174.900 0.082 0.000 1.223 26 G CA -0.244 44.902 45.100 0.076 0.000 1.088 26 G HN 0.180 nan 8.290 nan 0.000 0.530 27 P HA 0.295 nan 4.420 nan 0.000 0.251 27 P C 0.567 177.848 177.300 -0.031 0.000 1.223 27 P CA 0.259 63.396 63.100 0.062 0.000 0.796 27 P CB 0.265 32.022 31.700 0.095 0.000 1.068 28 I N 1.290 121.766 120.570 -0.156 0.000 2.352 28 I HA 0.183 4.325 4.170 -0.046 0.000 0.290 28 I C 0.750 176.572 176.117 -0.490 0.000 1.036 28 I CA -0.704 60.313 61.300 -0.471 0.000 1.336 28 I CB 0.408 37.949 38.000 -0.764 0.000 1.407 28 I HN -0.089 nan 8.210 nan 0.000 0.497 29 K N 7.484 127.626 120.400 -0.430 0.000 2.300 29 K HA 0.313 4.605 4.320 -0.046 0.000 0.264 29 K C -1.194 175.233 176.600 -0.289 0.000 1.083 29 K CA -0.393 55.754 56.287 -0.234 0.000 0.958 29 K CB 0.363 32.862 32.500 -0.001 0.000 1.318 29 K HN 0.273 nan 8.250 nan 0.000 0.448 30 Y N 1.686 121.935 120.300 -0.086 0.000 2.307 30 Y HA 0.300 4.826 4.550 -0.040 0.000 0.324 30 Y C 0.196 176.071 175.900 -0.041 0.000 1.238 30 Y CA -0.410 57.629 58.100 -0.101 0.000 1.280 30 Y CB 1.262 39.615 38.460 -0.179 0.000 1.248 30 Y HN 0.530 nan 8.280 nan 0.000 0.508 31 E N 1.486 121.771 120.200 0.141 0.000 2.304 31 E HA 0.333 4.655 4.350 -0.046 0.000 0.277 31 E C -1.847 174.808 176.600 0.091 0.000 0.898 31 E CA -0.752 55.723 56.400 0.126 0.000 0.764 31 E CB 1.058 30.834 29.700 0.127 0.000 1.216 31 E HN 0.426 nan 8.360 nan 0.000 0.419 32 F N 2.546 122.630 119.950 0.224 0.000 2.504 32 F HA 0.101 4.591 4.527 -0.062 0.000 0.369 32 F C 0.709 176.572 175.800 0.105 0.000 1.082 32 F CA 0.017 58.145 58.000 0.213 0.000 1.216 32 F CB 0.528 39.714 39.000 0.310 0.000 1.108 32 F HN 0.413 nan 8.300 nan 0.000 0.554 33 D N 3.065 123.697 120.400 0.387 0.000 2.343 33 D HA 0.122 4.735 4.640 -0.046 0.000 0.255 33 D C 0.684 177.080 176.300 0.161 0.000 1.187 33 D CA -0.048 54.045 54.000 0.156 0.000 0.875 33 D CB 1.025 41.863 40.800 0.064 0.000 1.136 33 D HN 0.364 nan 8.370 nan 0.000 0.469 34 K N 2.117 122.539 120.400 0.038 0.000 2.228 34 K HA -0.051 4.241 4.320 -0.046 0.000 0.202 34 K C 1.559 178.173 176.600 0.024 0.000 1.051 34 K CA 0.541 56.834 56.287 0.010 0.000 0.960 34 K CB 0.099 32.557 32.500 -0.070 0.000 0.743 34 K HN 0.596 nan 8.250 nan 0.000 0.458 35 E N 0.178 120.390 120.200 0.020 0.000 2.338 35 E HA -0.138 4.184 4.350 -0.046 0.000 0.197 35 E C 0.952 177.585 176.600 0.055 0.000 1.007 35 E CA 1.503 57.916 56.400 0.021 0.000 0.849 35 E CB 0.229 29.930 29.700 0.002 0.000 0.774 35 E HN 0.279 nan 8.360 nan 0.000 0.506 36 S N -2.179 113.583 115.700 0.102 0.000 2.653 36 S HA 0.286 4.728 4.470 -0.046 0.000 0.259 36 S C 1.483 176.172 174.600 0.148 0.000 1.076 36 S CA 0.447 58.727 58.200 0.134 0.000 1.051 36 S CB 0.615 63.937 63.200 0.203 0.000 0.994 36 S HN 0.429 nan 8.310 nan 0.000 0.552 37 G N 1.714 110.622 108.800 0.180 0.000 2.155 37 G HA2 -0.111 3.822 3.960 -0.046 0.000 0.257 37 G HA3 -0.111 3.822 3.960 -0.046 0.000 0.257 37 G C 0.354 175.467 174.900 0.356 0.000 0.983 37 G CA 0.224 45.434 45.100 0.182 0.000 0.676 37 G HN 1.437 nan 8.290 nan 0.000 0.528 38 A N -0.518 122.536 122.820 0.391 0.000 2.340 38 A HA 0.722 5.014 4.320 -0.046 0.000 0.268 38 A C 0.319 178.148 177.584 0.408 0.000 1.100 38 A CA -0.305 51.929 52.037 0.328 0.000 0.803 38 A CB 0.807 19.875 19.000 0.114 0.000 1.043 38 A HN 1.151 nan 8.150 nan 0.000 0.488 39 L N 2.590 123.834 121.223 0.034 0.000 2.342 39 L HA 0.402 4.714 4.340 -0.046 0.000 0.285 39 L C -0.979 175.816 176.870 -0.124 0.000 1.095 39 L CA 0.360 54.991 54.840 -0.348 0.000 0.843 39 L CB -0.826 40.840 42.059 -0.654 0.000 1.201 39 L HN 0.522 nan 8.230 nan 0.000 0.445 40 F N 3.569 123.485 119.950 -0.056 0.000 2.379 40 F HA 0.336 4.834 4.527 -0.049 0.000 0.332 40 F C 0.406 176.237 175.800 0.051 0.000 1.096 40 F CA -0.481 57.531 58.000 0.020 0.000 1.105 40 F CB 1.205 40.221 39.000 0.026 0.000 1.189 40 F HN 0.009 nan 8.300 nan 0.000 0.515 41 V N 3.483 123.504 119.914 0.178 0.000 2.415 41 V HA -0.040 4.052 4.120 -0.046 0.000 0.267 41 V C 0.670 176.791 176.094 0.044 0.000 1.042 41 V CA 0.077 62.368 62.300 -0.015 0.000 1.000 41 V CB 0.719 32.435 31.823 -0.178 0.000 1.015 41 V HN 0.790 nan 8.190 nan 0.000 0.478 42 D N 4.605 125.004 120.400 -0.002 0.000 2.103 42 D HA -0.010 4.603 4.640 -0.046 0.000 0.199 42 D C 0.959 177.268 176.300 0.015 0.000 0.978 42 D CA 1.301 55.318 54.000 0.028 0.000 0.829 42 D CB 0.394 41.216 40.800 0.037 0.000 0.981 42 D HN 0.555 nan 8.370 nan 0.000 0.464 43 R N -1.362 119.110 120.500 -0.046 0.000 2.643 43 R HA 0.286 4.599 4.340 -0.046 0.000 0.269 43 R C -1.361 174.902 176.300 -0.062 0.000 1.037 43 R CA -0.680 55.429 56.100 0.015 0.000 0.894 43 R CB 1.316 31.629 30.300 0.021 0.000 1.238 43 R HN -0.072 nan 8.270 nan 0.000 0.459 44 F N 3.295 123.223 119.950 -0.038 0.000 2.350 44 F HA 0.362 4.865 4.527 -0.041 0.000 0.365 44 F C 0.734 176.524 175.800 -0.018 0.000 1.122 44 F CA -0.485 57.492 58.000 -0.037 0.000 1.139 44 F CB 1.016 39.999 39.000 -0.028 0.000 1.220 44 F HN 0.195 nan 8.300 nan 0.000 0.499 45 M N 3.605 123.275 119.600 0.117 0.000 2.239 45 M HA 0.028 4.480 4.480 -0.046 0.000 0.348 45 M C 1.080 177.431 176.300 0.085 0.000 1.239 45 M CA 0.198 55.550 55.300 0.087 0.000 1.114 45 M CB 0.794 33.462 32.600 0.114 0.000 1.641 45 M HN 0.592 nan 8.290 nan 0.000 0.453 46 Q N 0.697 120.524 119.800 0.045 0.000 2.376 46 Q HA 0.056 4.368 4.340 -0.046 0.000 0.206 46 Q C 1.002 177.021 176.000 0.032 0.000 0.921 46 Q CA 0.645 56.469 55.803 0.035 0.000 0.911 46 Q CB -0.006 28.739 28.738 0.012 0.000 1.032 46 Q HN 0.903 nan 8.270 nan 0.000 0.510 47 T N -0.775 113.796 114.554 0.029 0.000 2.729 47 T HA 0.113 4.435 4.350 -0.046 0.000 0.298 47 T C 1.257 175.993 174.700 0.061 0.000 1.013 47 T CA 0.250 62.373 62.100 0.038 0.000 0.957 47 T CB 0.678 69.564 68.868 0.031 0.000 1.130 47 T HN 0.182 nan 8.240 nan 0.000 0.526 48 T N -1.801 112.790 114.554 0.062 0.000 3.219 48 T HA 0.293 4.615 4.350 -0.046 0.000 0.249 48 T C 0.599 175.357 174.700 0.097 0.000 1.099 48 T CA -0.370 61.774 62.100 0.072 0.000 0.988 48 T CB -0.714 68.188 68.868 0.058 0.000 0.999 48 T HN 0.532 nan 8.240 nan 0.000 0.550 49 M N 2.152 121.827 119.600 0.126 0.000 2.185 49 M HA 0.375 4.827 4.480 -0.046 0.000 0.357 49 M C -0.161 176.274 176.300 0.226 0.000 1.260 49 M CA -0.251 55.165 55.300 0.194 0.000 1.124 49 M CB 1.189 33.934 32.600 0.242 0.000 1.600 49 M HN 0.046 nan 8.290 nan 0.000 0.467 50 S N 1.362 117.154 115.700 0.153 0.000 2.608 50 S HA 0.463 4.905 4.470 -0.046 0.000 0.291 50 S C -0.856 173.642 174.600 -0.171 0.000 1.146 50 S CA -0.732 57.520 58.200 0.086 0.000 1.043 50 S CB 0.727 63.959 63.200 0.053 0.000 1.037 50 S HN 0.392 nan 8.310 nan 0.000 0.520 51 Y N 3.434 123.502 120.300 -0.387 0.000 2.717 51 Y HA 0.091 4.616 4.550 -0.041 0.000 0.330 51 Y C -1.037 174.507 175.900 -0.594 0.000 1.217 51 Y CA -1.014 56.567 58.100 -0.865 0.000 1.506 51 Y CB 0.472 38.653 38.460 -0.465 0.000 1.268 51 Y HN 0.506 nan 8.280 nan 0.000 0.561 52 P HA 0.021 nan 4.420 nan 0.000 0.227 52 P C -0.385 176.866 177.300 -0.081 0.000 1.161 52 P CA 0.739 63.684 63.100 -0.258 0.000 0.788 52 P CB 0.407 31.973 31.700 -0.224 0.000 0.822 53 C N -0.164 119.114 119.300 -0.036 0.000 2.889 53 C HA 0.421 4.853 4.460 -0.046 0.000 0.307 53 C C 0.141 175.192 174.990 0.102 0.000 1.251 53 C CA -0.990 58.064 59.018 0.060 0.000 1.593 53 C CB 1.215 29.029 27.740 0.122 0.000 2.104 53 C HN 0.114 nan 8.230 nan 0.000 0.476 54 N N 1.072 119.815 118.700 0.072 0.000 2.492 54 N HA 0.179 4.891 4.740 -0.046 0.000 0.260 54 N C -1.056 174.537 175.510 0.139 0.000 1.215 54 N CA 0.370 53.461 53.050 0.069 0.000 0.923 54 N CB 0.330 38.825 38.487 0.014 0.000 1.092 54 N HN 0.770 nan 8.380 nan 0.000 0.448 55 Y N 0.111 120.402 120.300 -0.016 0.000 2.406 55 Y HA 0.607 5.133 4.550 -0.039 0.000 0.340 55 Y C 0.068 175.982 175.900 0.024 0.000 0.975 55 Y CA -0.452 57.664 58.100 0.026 0.000 1.056 55 Y CB 1.155 39.622 38.460 0.012 0.000 1.210 55 Y HN 0.625 nan 8.280 nan 0.000 0.448 56 G N 3.703 112.003 108.800 -0.833 0.000 2.588 56 G HA2 0.486 4.419 3.960 -0.046 0.000 0.281 56 G HA3 0.486 4.419 3.960 -0.046 0.000 0.281 56 G C -1.864 172.831 174.900 -0.341 0.000 1.223 56 G CA -0.297 44.506 45.100 -0.495 0.000 0.871 56 G HN 0.865 nan 8.290 nan 0.000 0.492 57 F N -1.299 118.520 119.950 -0.219 0.000 2.645 57 F HA 0.802 5.321 4.527 -0.012 0.000 0.310 57 F C -0.992 174.751 175.800 -0.095 0.000 1.102 57 F CA -1.601 56.314 58.000 -0.142 0.000 0.952 57 F CB 1.254 40.205 39.000 -0.081 0.000 1.326 57 F HN 0.394 nan 8.300 nan 0.000 0.456 58 I N 3.974 124.634 120.570 0.151 0.000 2.312 58 I HA 0.310 4.452 4.170 -0.046 0.000 0.291 58 I C -2.190 174.059 176.117 0.219 0.000 1.031 58 I CA -1.999 59.343 61.300 0.070 0.000 1.293 58 I CB 1.039 39.062 38.000 0.039 0.000 1.403 58 I HN 0.324 nan 8.210 nan 0.000 0.484 59 P HA 0.067 nan 4.420 nan 0.000 0.271 59 P C -0.540 176.817 177.300 0.096 0.000 1.218 59 P CA 0.146 63.364 63.100 0.197 0.000 0.780 59 P CB 0.553 32.281 31.700 0.046 0.000 0.901 60 D N -1.242 119.206 120.400 0.080 0.000 2.775 60 D HA -0.110 4.503 4.640 -0.046 0.000 0.235 60 D C -0.410 175.907 176.300 0.028 0.000 1.120 60 D CA 1.756 55.776 54.000 0.033 0.000 0.708 60 D CB -1.679 39.130 40.800 0.016 0.000 1.084 60 D HN 0.670 nan 8.370 nan 0.000 0.434 61 T N -2.727 111.848 114.554 0.034 0.000 2.883 61 T HA 0.722 5.044 4.350 -0.046 0.000 0.301 61 T C -1.124 173.579 174.700 0.004 0.000 1.158 61 T CA -1.043 61.070 62.100 0.022 0.000 1.007 61 T CB 2.320 71.210 68.868 0.036 0.000 1.186 61 T HN 0.097 nan 8.240 nan 0.000 0.499 62 L N 1.870 123.091 121.223 -0.003 0.000 2.482 62 L HA 0.606 4.919 4.340 -0.046 0.000 0.269 62 L C -0.048 176.815 176.870 -0.011 0.000 0.967 62 L CA -0.112 54.719 54.840 -0.015 0.000 0.851 62 L CB 2.221 44.269 42.059 -0.019 0.000 1.242 62 L HN 0.977 nan 8.230 nan 0.000 0.404 63 S N 2.227 117.919 115.700 -0.013 0.000 2.589 63 S HA 0.078 4.520 4.470 -0.046 0.000 0.265 63 S C 1.111 175.702 174.600 -0.015 0.000 1.342 63 S CA -0.347 57.846 58.200 -0.011 0.000 1.005 63 S CB 0.600 63.794 63.200 -0.011 0.000 0.909 63 S HN 0.707 nan 8.310 nan 0.000 0.555 64 N N 1.693 120.386 118.700 -0.013 0.000 2.430 64 N HA -0.139 4.573 4.740 -0.046 0.000 0.186 64 N C 0.702 176.201 175.510 -0.018 0.000 1.032 64 N CA 1.091 54.132 53.050 -0.014 0.000 0.893 64 N CB -0.283 38.196 38.487 -0.012 0.000 0.957 64 N HN 0.708 nan 8.380 nan 0.000 0.442 65 D N -1.907 118.480 120.400 -0.021 0.000 2.325 65 D HA 0.176 4.789 4.640 -0.046 0.000 0.234 65 D C 1.240 177.522 176.300 -0.030 0.000 1.122 65 D CA 0.421 54.405 54.000 -0.026 0.000 0.850 65 D CB -0.580 40.203 40.800 -0.028 0.000 0.921 65 D HN 0.118 nan 8.370 nan 0.000 0.513 66 G N -0.394 108.388 108.800 -0.029 0.000 2.196 66 G HA2 -0.293 3.639 3.960 -0.046 0.000 0.268 66 G HA3 -0.293 3.639 3.960 -0.046 0.000 0.268 66 G C 0.007 174.878 174.900 -0.048 0.000 0.975 66 G CA 0.569 45.648 45.100 -0.035 0.000 0.648 66 G HN 0.470 nan 8.290 nan 0.000 0.538 67 D N 0.755 121.126 120.400 -0.049 0.000 2.440 67 D HA 0.545 5.158 4.640 -0.046 0.000 0.258 67 D C -2.178 174.080 176.300 -0.069 0.000 1.092 67 D CA -1.468 52.488 54.000 -0.073 0.000 1.016 67 D CB 1.335 42.097 40.800 -0.063 0.000 1.141 67 D HN 0.076 nan 8.370 nan 0.000 0.552 68 P HA 0.085 nan 4.420 nan 0.000 0.274 68 P C -0.353 176.952 177.300 0.008 0.000 1.246 68 P CA -0.495 62.571 63.100 -0.057 0.000 0.795 68 P CB 0.546 32.169 31.700 -0.129 0.000 1.006 69 V N 2.659 122.601 119.914 0.046 0.000 2.485 69 V HA 0.045 4.137 4.120 -0.046 0.000 0.287 69 V C 0.586 176.729 176.094 0.080 0.000 1.022 69 V CA 0.341 62.672 62.300 0.051 0.000 1.067 69 V CB -0.507 31.340 31.823 0.039 0.000 0.967 69 V HN 0.632 nan 8.190 nan 0.000 0.479 70 D N 5.225 125.672 120.400 0.079 0.000 2.294 70 D HA 0.576 5.188 4.640 -0.046 0.000 0.250 70 D C -0.573 175.764 176.300 0.060 0.000 1.058 70 D CA -0.500 53.548 54.000 0.079 0.000 0.950 70 D CB 2.104 43.009 40.800 0.175 0.000 1.158 70 D HN 0.220 nan 8.370 nan 0.000 0.453 71 V N 0.246 120.150 119.914 -0.017 0.000 2.777 71 V HA 0.255 4.347 4.120 -0.046 0.000 0.306 71 V C -0.364 175.777 176.094 0.078 0.000 1.112 71 V CA -0.889 61.423 62.300 0.019 0.000 0.917 71 V CB 1.785 33.587 31.823 -0.035 0.000 1.018 71 V HN 0.458 nan 8.190 nan 0.000 0.426 72 L N 4.314 125.647 121.223 0.184 0.000 2.255 72 L HA 0.538 4.850 4.340 -0.046 0.000 0.289 72 L C -0.393 176.531 176.870 0.090 0.000 1.046 72 L CA -0.513 54.465 54.840 0.230 0.000 0.816 72 L CB 1.558 43.786 42.059 0.282 0.000 1.197 72 L HN 0.425 nan 8.230 nan 0.000 0.427 73 V N 4.980 124.919 119.914 0.041 0.000 2.348 73 V HA 0.206 4.298 4.120 -0.046 0.000 0.270 73 V C 0.291 176.355 176.094 -0.050 0.000 1.037 73 V CA -0.611 61.661 62.300 -0.046 0.000 0.872 73 V CB 1.622 33.392 31.823 -0.089 0.000 1.002 73 V HN 0.377 nan 8.190 nan 0.000 0.464 74 V N 5.379 125.242 119.914 -0.085 0.000 2.455 74 V HA 0.707 4.799 4.120 -0.046 0.000 0.273 74 V C 0.575 176.509 176.094 -0.266 0.000 1.045 74 V CA 0.284 62.535 62.300 -0.082 0.000 0.976 74 V CB 0.859 32.680 31.823 -0.003 0.000 0.993 74 V HN 1.024 nan 8.190 nan 0.000 0.475 75 A N 2.909 125.638 122.820 -0.152 0.000 2.569 75 A HA 0.670 4.962 4.320 -0.046 0.000 0.290 75 A C 0.038 177.609 177.584 -0.022 0.000 1.136 75 A CA -0.562 51.370 52.037 -0.174 0.000 0.710 75 A CB 0.891 19.818 19.000 -0.122 0.000 1.303 75 A HN 0.882 nan 8.150 nan 0.000 0.413 76 H N -0.863 118.306 119.070 0.165 0.000 2.548 76 H HA 0.189 4.717 4.556 -0.045 0.000 0.265 76 H C -0.384 174.628 175.328 -0.527 0.000 0.969 76 H CA 1.044 56.992 56.048 -0.167 0.000 1.155 76 H CB 0.073 29.679 29.762 -0.261 0.000 1.394 76 H HN 0.674 nan 8.280 nan 0.000 0.570 77 H N -0.806 118.367 119.070 0.171 0.000 2.930 77 H HA 0.211 4.732 4.556 -0.058 0.000 0.371 77 H C -2.305 173.060 175.328 0.061 0.000 1.169 77 H CA -2.252 53.860 56.048 0.106 0.000 1.157 77 H CB 2.070 31.892 29.762 0.100 0.000 1.789 77 H HN -0.003 nan 8.280 nan 0.000 0.547 78 P HA 0.155 nan 4.420 nan 0.000 0.274 78 P C -0.775 176.575 177.300 0.083 0.000 1.260 78 P CA -0.340 62.821 63.100 0.102 0.000 0.793 78 P CB 1.337 33.086 31.700 0.082 0.000 1.048 79 V N -0.045 119.894 119.914 0.042 0.000 2.932 79 V HA 0.172 4.264 4.120 -0.046 0.000 0.307 79 V C -0.030 176.061 176.094 -0.004 0.000 1.147 79 V CA -1.034 61.276 62.300 0.016 0.000 0.951 79 V CB 2.435 34.261 31.823 0.006 0.000 1.031 79 V HN 0.502 nan 8.190 nan 0.000 0.426 80 V N 3.771 123.675 119.914 -0.017 0.000 2.673 80 V HA 0.332 4.424 4.120 -0.046 0.000 0.303 80 V C -2.267 173.791 176.094 -0.059 0.000 1.046 80 V CA -1.211 61.065 62.300 -0.039 0.000 1.126 80 V CB -0.026 31.772 31.823 -0.041 0.000 0.934 80 V HN 0.745 nan 8.190 nan 0.000 0.487 81 P HA 0.311 nan 4.420 nan 0.000 0.266 81 P C 1.055 178.311 177.300 -0.074 0.000 1.195 81 P CA 1.519 64.529 63.100 -0.149 0.000 0.768 81 P CB 0.789 32.255 31.700 -0.391 0.000 0.838 82 G N 1.382 110.217 108.800 0.060 0.000 2.217 82 G HA2 -0.233 3.699 3.960 -0.046 0.000 0.246 82 G HA3 -0.233 3.699 3.960 -0.046 0.000 0.246 82 G C 0.337 175.261 174.900 0.040 0.000 0.990 82 G CA 0.264 45.484 45.100 0.199 0.000 0.627 82 G HN 0.817 nan 8.290 nan 0.000 0.522 83 S N -0.431 115.262 115.700 -0.012 0.000 2.603 83 S HA 0.695 5.137 4.470 -0.046 0.000 0.268 83 S C 0.091 174.644 174.600 -0.079 0.000 1.317 83 S CA -0.137 58.036 58.200 -0.044 0.000 1.012 83 S CB 2.467 65.644 63.200 -0.038 0.000 0.926 83 S HN 1.056 nan 8.310 nan 0.000 0.539 84 V N 2.273 122.133 119.914 -0.089 0.000 2.435 84 V HA 0.428 4.521 4.120 -0.046 0.000 0.290 84 V C -0.226 175.812 176.094 -0.093 0.000 1.030 84 V CA -0.714 61.516 62.300 -0.116 0.000 0.881 84 V CB 0.966 32.714 31.823 -0.126 0.000 0.983 84 V HN 0.829 nan 8.190 nan 0.000 0.445 85 I N 4.488 124.995 120.570 -0.105 0.000 2.339 85 I HA 0.393 4.535 4.170 -0.046 0.000 0.290 85 I C 0.266 176.326 176.117 -0.095 0.000 0.994 85 I CA -0.608 60.637 61.300 -0.093 0.000 1.191 85 I CB 1.160 39.102 38.000 -0.098 0.000 1.343 85 I HN 0.477 nan 8.210 nan 0.000 0.458 86 K N 5.692 126.045 120.400 -0.078 0.000 2.383 86 K HA 0.451 4.743 4.320 -0.046 0.000 0.286 86 K C -0.833 175.718 176.600 -0.081 0.000 1.051 86 K CA -0.251 55.993 56.287 -0.071 0.000 0.974 86 K CB 0.688 33.156 32.500 -0.052 0.000 0.968 86 K HN 0.654 nan 8.250 nan 0.000 0.475 87 C N 1.674 120.925 119.300 -0.082 0.000 3.259 87 C HA 0.604 5.036 4.460 -0.046 0.000 0.328 87 C C -0.792 174.156 174.990 -0.070 0.000 1.425 87 C CA -1.354 57.606 59.018 -0.096 0.000 1.465 87 C CB 1.592 29.265 27.740 -0.112 0.000 1.890 87 C HN 0.897 nan 8.230 nan 0.000 0.450 88 R N 0.603 121.060 120.500 -0.072 0.000 2.621 88 R HA 0.774 5.087 4.340 -0.046 0.000 0.292 88 R C -0.751 175.525 176.300 -0.040 0.000 0.969 88 R CA -0.266 55.807 56.100 -0.045 0.000 0.887 88 R CB 1.373 31.654 30.300 -0.032 0.000 1.180 88 R HN 0.873 nan 8.270 nan 0.000 0.450 89 A N 3.444 126.252 122.820 -0.021 0.000 2.488 89 A HA 0.275 4.567 4.320 -0.046 0.000 0.249 89 A C 0.934 178.520 177.584 0.003 0.000 1.083 89 A CA -0.572 51.462 52.037 -0.005 0.000 0.768 89 A CB -0.254 18.750 19.000 0.005 0.000 1.017 89 A HN 0.986 nan 8.150 nan 0.000 0.496 90 I N -0.375 120.203 120.570 0.013 0.000 4.227 90 I HA 0.598 4.740 4.170 -0.046 0.000 0.334 90 I C 0.575 176.717 176.117 0.043 0.000 1.341 90 I CA 0.245 61.556 61.300 0.019 0.000 1.123 90 I CB 0.340 38.346 38.000 0.009 0.000 1.097 90 I HN 0.718 nan 8.210 nan 0.000 0.399 91 G N 0.653 109.494 108.800 0.068 0.000 2.341 91 G HA2 0.528 4.460 3.960 -0.046 0.000 0.299 91 G HA3 0.528 4.460 3.960 -0.046 0.000 0.299 91 G C -1.839 173.137 174.900 0.127 0.000 1.274 91 G CA -0.296 44.871 45.100 0.112 0.000 0.853 91 G HN -0.028 nan 8.290 nan 0.000 0.493 92 V N -0.052 119.970 119.914 0.179 0.000 2.891 92 V HA 0.628 4.720 4.120 -0.046 0.000 0.304 92 V C -1.180 174.972 176.094 0.097 0.000 1.171 92 V CA -0.620 61.746 62.300 0.110 0.000 0.943 92 V CB 1.780 33.637 31.823 0.056 0.000 1.037 92 V HN 0.941 nan 8.190 nan 0.000 0.427 93 L N 4.702 125.862 121.223 -0.104 0.000 2.296 93 L HA 0.760 5.073 4.340 -0.046 0.000 0.286 93 L C -0.461 176.185 176.870 -0.375 0.000 1.023 93 L CA -0.053 54.503 54.840 -0.473 0.000 0.812 93 L CB 1.432 43.116 42.059 -0.624 0.000 1.223 93 L HN 0.729 nan 8.230 nan 0.000 0.421 94 M N 6.360 125.717 119.600 -0.405 0.000 2.205 94 M HA 0.596 5.048 4.480 -0.046 0.000 0.344 94 M C -0.747 175.404 176.300 -0.248 0.000 1.085 94 M CA 0.177 55.328 55.300 -0.248 0.000 1.001 94 M CB 1.647 34.156 32.600 -0.151 0.000 1.626 94 M HN 0.569 nan 8.290 nan 0.000 0.442 95 M N 1.329 120.813 119.600 -0.193 0.000 2.631 95 M HA 0.522 4.974 4.480 -0.046 0.000 0.288 95 M C -1.003 175.246 176.300 -0.086 0.000 1.260 95 M CA -0.740 54.470 55.300 -0.150 0.000 0.842 95 M CB 2.821 35.298 32.600 -0.204 0.000 1.743 95 M HN 0.492 nan 8.290 nan 0.000 0.461 96 E N 1.759 121.942 120.200 -0.029 0.000 2.234 96 E HA 0.301 4.623 4.350 -0.046 0.000 0.266 96 E C -1.883 174.665 176.600 -0.086 0.000 0.877 96 E CA -0.507 55.887 56.400 -0.010 0.000 0.758 96 E CB 1.799 31.558 29.700 0.100 0.000 1.170 96 E HN 0.724 nan 8.360 nan 0.000 0.415 97 D N 2.908 123.094 120.400 -0.357 0.000 2.627 97 D HA 0.033 4.645 4.640 -0.046 0.000 0.259 97 D C 1.038 176.487 176.300 -1.419 0.000 1.164 97 D CA -0.317 53.137 54.000 -0.910 0.000 1.087 97 D CB 0.278 40.742 40.800 -0.559 0.000 1.217 97 D HN 0.529 nan 8.370 nan 0.000 0.630 98 E N 0.149 119.325 120.200 -1.706 0.000 2.106 98 E HA -0.120 4.202 4.350 -0.046 0.000 0.192 98 E C 1.094 177.502 176.600 -0.320 0.000 0.984 98 E CA 0.905 56.714 56.400 -0.986 0.000 0.806 98 E CB -0.634 28.651 29.700 -0.692 0.000 0.750 98 E HN 0.263 nan 8.360 nan 0.000 0.458 99 S N 0.854 116.356 115.700 -0.329 0.000 2.786 99 S HA 0.310 4.752 4.470 -0.046 0.000 0.223 99 S C 0.963 175.485 174.600 -0.130 0.000 0.956 99 S CA 0.418 58.518 58.200 -0.168 0.000 0.961 99 S CB -0.183 62.931 63.200 -0.143 0.000 0.784 99 S HN 0.753 nan 8.310 nan 0.000 0.519 100 G N 1.168 109.881 108.800 -0.145 0.000 2.826 100 G HA2 -0.200 3.732 3.960 -0.046 0.000 0.233 100 G HA3 -0.200 3.732 3.960 -0.046 0.000 0.233 100 G C -0.619 174.244 174.900 -0.062 0.000 1.296 100 G CA -0.664 44.405 45.100 -0.050 0.000 1.001 100 G HN 0.337 nan 8.290 nan 0.000 0.576 101 L N 1.540 122.736 121.223 -0.045 0.000 2.325 101 L HA 0.712 5.024 4.340 -0.046 0.000 0.279 101 L C -0.676 176.155 176.870 -0.065 0.000 1.054 101 L CA -0.403 54.410 54.840 -0.045 0.000 0.804 101 L CB 1.736 43.780 42.059 -0.025 0.000 1.200 101 L HN 0.658 nan 8.230 nan 0.000 0.436 102 D N 1.985 122.338 120.400 -0.079 0.000 2.890 102 D HA 0.330 4.942 4.640 -0.046 0.000 0.233 102 D C -1.364 174.872 176.300 -0.108 0.000 1.306 102 D CA -0.407 53.540 54.000 -0.089 0.000 0.929 102 D CB 1.388 42.121 40.800 -0.112 0.000 1.512 102 D HN 0.412 nan 8.370 nan 0.000 0.568 103 E N 2.393 122.545 120.200 -0.079 0.000 2.210 103 E HA 0.503 4.825 4.350 -0.046 0.000 0.266 103 E C -0.609 175.954 176.600 -0.061 0.000 0.883 103 E CA -0.907 55.441 56.400 -0.086 0.000 0.761 103 E CB 2.315 31.983 29.700 -0.052 0.000 1.156 103 E HN 0.125 nan 8.360 nan 0.000 0.412 104 K N 2.784 123.130 120.400 -0.089 0.000 2.376 104 K HA 0.425 4.717 4.320 -0.046 0.000 0.257 104 K C -0.454 176.146 176.600 0.000 0.000 0.939 104 K CA -0.680 55.593 56.287 -0.023 0.000 0.809 104 K CB 1.921 34.388 32.500 -0.054 0.000 1.121 104 K HN 0.384 nan 8.250 nan 0.000 0.425 105 I N 3.343 123.935 120.570 0.037 0.000 2.692 105 I HA 0.003 4.145 4.170 -0.046 0.000 0.284 105 I C 0.190 176.351 176.117 0.073 0.000 1.159 105 I CA -0.087 61.242 61.300 0.047 0.000 1.423 105 I CB 0.372 38.392 38.000 0.033 0.000 1.380 105 I HN 0.309 nan 8.210 nan 0.000 0.580 106 I N 5.467 126.091 120.570 0.089 0.000 2.354 106 I HA 0.616 4.758 4.170 -0.046 0.000 0.292 106 I C 0.269 176.415 176.117 0.048 0.000 0.989 106 I CA -0.230 61.133 61.300 0.104 0.000 1.188 106 I CB 0.794 38.899 38.000 0.175 0.000 1.342 106 I HN 0.630 nan 8.210 nan 0.000 0.457 107 A N 6.233 129.057 122.820 0.008 0.000 2.532 107 A HA 0.945 5.237 4.320 -0.046 0.000 0.290 107 A C -0.874 176.638 177.584 -0.121 0.000 1.143 107 A CA -0.544 51.465 52.037 -0.047 0.000 0.728 107 A CB 2.294 21.262 19.000 -0.054 0.000 1.317 107 A HN 0.615 nan 8.150 nan 0.000 0.414 108 V N -2.928 116.873 119.914 -0.188 0.000 3.007 108 V HA 0.801 4.893 4.120 -0.046 0.000 0.311 108 V C -3.184 172.675 176.094 -0.392 0.000 1.120 108 V CA -2.699 59.356 62.300 -0.408 0.000 0.980 108 V CB 1.580 33.174 31.823 -0.381 0.000 1.033 108 V HN 0.646 nan 8.190 nan 0.000 0.429 109 P HA 0.194 nan 4.420 nan 0.000 0.268 109 P C 0.306 177.509 177.300 -0.161 0.000 1.208 109 P CA 0.388 63.308 63.100 -0.300 0.000 0.777 109 P CB 0.130 31.658 31.700 -0.285 0.000 0.875 110 T N -1.341 113.164 114.554 -0.080 0.000 2.856 110 T HA 0.076 4.398 4.350 -0.046 0.000 0.306 110 T C 1.258 175.969 174.700 0.020 0.000 1.062 110 T CA -0.218 61.867 62.100 -0.025 0.000 1.083 110 T CB -0.030 68.826 68.868 -0.021 0.000 0.984 110 T HN 0.173 nan 8.240 nan 0.000 0.542 111 S N 1.013 116.736 115.700 0.039 0.000 2.474 111 S HA -0.047 4.395 4.470 -0.046 0.000 0.235 111 S C 1.805 176.439 174.600 0.057 0.000 0.997 111 S CA 0.695 58.935 58.200 0.067 0.000 0.949 111 S CB -0.307 62.932 63.200 0.066 0.000 0.766 111 S HN 0.752 nan 8.310 nan 0.000 0.517 112 K N 1.648 122.069 120.400 0.035 0.000 2.097 112 K HA 0.096 4.388 4.320 -0.046 0.000 0.205 112 K C 1.709 178.330 176.600 0.036 0.000 1.050 112 K CA 0.876 57.181 56.287 0.030 0.000 0.938 112 K CB -0.336 32.172 32.500 0.015 0.000 0.718 112 K HN 0.274 nan 8.250 nan 0.000 0.442 113 L N -0.071 121.172 121.223 0.032 0.000 2.095 113 L HA 0.014 4.326 4.340 -0.046 0.000 0.204 113 L C 0.188 177.108 176.870 0.084 0.000 1.080 113 L CA 0.814 55.676 54.840 0.038 0.000 0.759 113 L CB -0.058 42.005 42.059 0.007 0.000 0.914 113 L HN 0.272 nan 8.230 nan 0.000 0.439 114 D N -0.948 119.524 120.400 0.120 0.000 2.318 114 D HA 0.101 4.713 4.640 -0.046 0.000 0.233 114 D C 0.340 176.784 176.300 0.240 0.000 1.348 114 D CA -0.173 53.955 54.000 0.213 0.000 0.983 114 D CB 1.204 42.204 40.800 0.335 0.000 1.416 114 D HN 0.010 nan 8.370 nan 0.000 0.558 115 I N 2.419 123.088 120.570 0.164 0.000 2.530 115 I HA -0.226 3.916 4.170 -0.046 0.000 0.257 115 I C 1.915 178.125 176.117 0.155 0.000 1.179 115 I CA 1.817 63.199 61.300 0.136 0.000 1.440 115 I CB 0.312 38.366 38.000 0.090 0.000 1.087 115 I HN 0.471 nan 8.210 nan 0.000 0.440 116 T N -2.807 111.843 114.554 0.161 0.000 3.163 116 T HA -0.066 4.256 4.350 -0.046 0.000 0.260 116 T C 1.036 175.718 174.700 -0.030 0.000 1.156 116 T CA 0.625 62.780 62.100 0.090 0.000 1.072 116 T CB -0.539 68.362 68.868 0.054 0.000 0.937 116 T HN 0.305 nan 8.240 nan 0.000 0.528 117 F N 0.734 120.725 119.950 0.069 0.000 2.653 117 F HA 0.372 4.881 4.527 -0.030 0.000 0.304 117 F C 1.774 177.495 175.800 -0.130 0.000 1.092 117 F CA -0.781 57.164 58.000 -0.092 0.000 1.279 117 F CB 0.263 39.203 39.000 -0.099 0.000 1.044 117 F HN 0.107 nan 8.300 nan 0.000 0.564 118 D N 0.074 120.552 120.400 0.130 0.000 2.219 118 D HA -0.164 4.448 4.640 -0.046 0.000 0.205 118 D C 1.717 178.066 176.300 0.083 0.000 0.970 118 D CA 1.231 55.296 54.000 0.109 0.000 0.851 118 D CB 0.037 40.912 40.800 0.126 0.000 0.943 118 D HN 0.527 nan 8.370 nan 0.000 0.488 119 H N -1.538 117.559 119.070 0.045 0.000 2.539 119 H HA 0.271 4.800 4.556 -0.045 0.000 0.267 119 H C 0.503 175.852 175.328 0.035 0.000 0.982 119 H CA -0.157 55.906 56.048 0.026 0.000 1.146 119 H CB -0.244 29.521 29.762 0.005 0.000 1.382 119 H HN -0.026 nan 8.280 nan 0.000 0.577 120 I N 2.404 122.763 120.570 -0.352 0.000 2.291 120 I HA 0.112 4.254 4.170 -0.046 0.000 0.292 120 I C 0.410 176.493 176.117 -0.057 0.000 1.064 120 I CA -0.182 60.995 61.300 -0.204 0.000 1.269 120 I CB 1.180 39.064 38.000 -0.193 0.000 1.418 120 I HN 0.261 nan 8.210 nan 0.000 0.485 121 K N 4.521 124.905 120.400 -0.027 0.000 2.399 121 K HA 0.328 4.621 4.320 -0.046 0.000 0.196 121 K C 0.263 176.861 176.600 -0.003 0.000 1.117 121 K CA 0.315 56.599 56.287 -0.005 0.000 0.965 121 K CB 1.113 33.617 32.500 0.008 0.000 0.983 121 K HN 0.492 nan 8.250 nan 0.000 0.531 122 E N 0.352 120.546 120.200 -0.009 0.000 2.446 122 E HA 0.163 4.486 4.350 -0.046 0.000 0.276 122 E C 0.534 177.116 176.600 -0.030 0.000 0.969 122 E CA -0.653 55.741 56.400 -0.011 0.000 0.800 122 E CB 1.270 30.965 29.700 -0.009 0.000 1.341 122 E HN -0.231 nan 8.360 nan 0.000 0.460 123 L N 1.268 122.463 121.223 -0.046 0.000 2.187 123 L HA -0.161 4.151 4.340 -0.046 0.000 0.213 123 L C 1.767 178.552 176.870 -0.141 0.000 1.100 123 L CA 1.637 56.409 54.840 -0.113 0.000 0.765 123 L CB -0.993 40.945 42.059 -0.202 0.000 0.904 123 L HN 0.628 nan 8.230 nan 0.000 0.437 124 D N -0.094 120.244 120.400 -0.102 0.000 2.203 124 D HA -0.214 4.399 4.640 -0.046 0.000 0.199 124 D C 1.511 177.779 176.300 -0.054 0.000 0.997 124 D CA 1.236 55.188 54.000 -0.080 0.000 0.863 124 D CB 0.133 40.906 40.800 -0.045 0.000 0.928 124 D HN 0.367 nan 8.370 nan 0.000 0.458 125 D N -0.730 119.647 120.400 -0.039 0.000 2.333 125 D HA 0.029 4.641 4.640 -0.046 0.000 0.208 125 D C 0.620 176.912 176.300 -0.014 0.000 0.984 125 D CA -0.076 53.918 54.000 -0.010 0.000 0.873 125 D CB 0.447 41.238 40.800 -0.015 0.000 0.935 125 D HN 0.281 nan 8.370 nan 0.000 0.521 126 L N 1.169 122.370 121.223 -0.036 0.000 2.426 126 L HA 0.062 4.374 4.340 -0.046 0.000 0.271 126 L C 0.909 177.763 176.870 -0.027 0.000 1.169 126 L CA -0.561 54.264 54.840 -0.025 0.000 0.836 126 L CB 1.005 43.038 42.059 -0.043 0.000 1.112 126 L HN 0.089 nan 8.230 nan 0.000 0.465 127 C N 3.710 123.010 119.300 0.001 0.000 2.378 127 C HA -0.083 4.349 4.460 -0.046 0.000 0.395 127 C C 1.971 176.950 174.990 -0.019 0.000 1.476 127 C CA -0.415 58.604 59.018 0.001 0.000 1.541 127 C CB -0.323 27.430 27.740 0.022 0.000 2.524 127 C HN 0.832 nan 8.230 nan 0.000 0.595 128 E N 3.487 123.673 120.200 -0.023 0.000 2.106 128 E HA -0.176 4.147 4.350 -0.046 0.000 0.192 128 E C 1.780 178.378 176.600 -0.003 0.000 0.984 128 E CA 1.329 57.708 56.400 -0.034 0.000 0.806 128 E CB -0.325 29.359 29.700 -0.028 0.000 0.750 128 E HN 0.897 nan 8.360 nan 0.000 0.458 129 M N 0.435 120.042 119.600 0.012 0.000 2.200 129 M HA -0.049 4.403 4.480 -0.046 0.000 0.265 129 M C 1.981 178.310 176.300 0.048 0.000 1.066 129 M CA 0.705 56.022 55.300 0.027 0.000 1.127 129 M CB -0.311 32.299 32.600 0.017 0.000 1.379 129 M HN 0.141 nan 8.290 nan 0.000 0.420 130 L N 0.203 121.454 121.223 0.047 0.000 2.042 130 L HA -0.198 4.114 4.340 -0.046 0.000 0.210 130 L C 1.993 178.931 176.870 0.114 0.000 1.076 130 L CA 2.011 56.894 54.840 0.070 0.000 0.749 130 L CB -0.787 41.310 42.059 0.063 0.000 0.893 130 L HN 0.272 nan 8.230 nan 0.000 0.432 131 K N -0.559 119.894 120.400 0.087 0.000 2.097 131 K HA -0.184 4.108 4.320 -0.046 0.000 0.206 131 K C 2.132 178.900 176.600 0.280 0.000 1.049 131 K CA 1.688 58.064 56.287 0.147 0.000 0.933 131 K CB -0.086 32.348 32.500 -0.110 0.000 0.717 131 K HN 0.313 nan 8.250 nan 0.000 0.442 132 K N 0.346 120.858 120.400 0.186 0.000 2.155 132 K HA -0.087 4.205 4.320 -0.046 0.000 0.203 132 K C 2.073 178.809 176.600 0.227 0.000 1.052 132 K CA 0.762 57.174 56.287 0.209 0.000 0.948 132 K CB 0.029 32.605 32.500 0.127 0.000 0.728 132 K HN 0.008 nan 8.250 nan 0.000 0.448 133 R N 1.084 121.688 120.500 0.174 0.000 2.096 133 R HA -0.077 4.235 4.340 -0.046 0.000 0.235 133 R C 1.920 178.368 176.300 0.247 0.000 1.127 133 R CA 1.300 57.501 56.100 0.167 0.000 0.968 133 R CB -0.167 30.192 30.300 0.099 0.000 0.861 133 R HN 0.122 nan 8.270 nan 0.000 0.440 134 I N -0.218 120.513 120.570 0.269 0.000 2.252 134 I HA -0.226 3.917 4.170 -0.046 0.000 0.245 134 I C 2.090 178.460 176.117 0.422 0.000 1.102 134 I CA 0.838 62.338 61.300 0.334 0.000 1.385 134 I CB -0.094 38.135 38.000 0.382 0.000 1.064 134 I HN 0.031 nan 8.210 nan 0.000 0.414 135 V N 0.455 120.596 119.914 0.378 0.000 2.343 135 V HA -0.324 3.768 4.120 -0.046 0.000 0.247 135 V C 2.508 178.790 176.094 0.314 0.000 1.051 135 V CA 2.082 64.565 62.300 0.305 0.000 1.036 135 V CB -0.963 31.033 31.823 0.289 0.000 0.654 135 V HN 0.525 nan 8.190 nan 0.000 0.451 136 H N -0.705 118.512 119.070 0.244 0.000 2.321 136 H HA -0.227 4.301 4.556 -0.047 0.000 0.300 136 H C 2.318 177.797 175.328 0.252 0.000 1.087 136 H CA 2.371 58.576 56.048 0.261 0.000 1.319 136 H CB -0.231 29.640 29.762 0.182 0.000 1.379 136 H HN 0.396 nan 8.280 nan 0.000 0.501 137 F N 0.952 120.972 119.950 0.116 0.000 2.043 137 F HA -0.309 4.194 4.527 -0.040 0.000 0.297 137 F C 2.219 177.853 175.800 -0.276 0.000 1.118 137 F CA 2.079 59.978 58.000 -0.168 0.000 1.202 137 F CB -1.043 37.708 39.000 -0.415 0.000 0.965 137 F HN 0.067 nan 8.300 nan 0.000 0.482 138 F N 0.836 120.684 119.950 -0.170 0.000 2.186 138 F HA -0.114 4.383 4.527 -0.051 0.000 0.299 138 F C 2.403 178.136 175.800 -0.112 0.000 1.090 138 F CA 1.735 59.561 58.000 -0.289 0.000 1.307 138 F CB -0.692 38.228 39.000 -0.133 0.000 1.019 138 F HN 0.089 nan 8.300 nan 0.000 0.489 139 E N -1.491 118.715 120.200 0.011 0.000 2.418 139 E HA -0.130 4.192 4.350 -0.046 0.000 0.197 139 E C 1.131 177.405 176.600 -0.543 0.000 1.026 139 E CA 0.715 56.992 56.400 -0.204 0.000 0.862 139 E CB -0.053 29.503 29.700 -0.239 0.000 0.799 139 E HN 0.545 nan 8.360 nan 0.000 0.518 140 H N -1.882 117.097 119.070 -0.153 0.000 3.440 140 H HA 0.006 4.534 4.556 -0.047 0.000 0.259 140 H C 1.291 176.504 175.328 -0.190 0.000 1.120 140 H CA 0.191 56.121 56.048 -0.197 0.000 1.191 140 H CB 0.404 29.967 29.762 -0.332 0.000 1.537 140 H HN 0.272 nan 8.280 nan 0.000 0.547 141 Y N 1.546 121.575 120.300 -0.452 0.000 2.516 141 Y HA 0.192 4.715 4.550 -0.044 0.000 0.291 141 Y C 1.180 176.893 175.900 -0.311 0.000 1.131 141 Y CA 0.248 58.028 58.100 -0.533 0.000 1.281 141 Y CB -0.139 37.567 38.460 -1.257 0.000 1.013 141 Y HN -0.166 nan 8.280 nan 0.000 0.554 142 K N 0.264 120.290 120.400 -0.623 0.000 2.372 142 K HA 0.037 4.329 4.320 -0.046 0.000 0.200 142 K C 0.625 177.097 176.600 -0.214 0.000 1.022 142 K CA 0.222 56.212 56.287 -0.496 0.000 1.125 142 K CB 0.205 32.386 32.500 -0.532 0.000 0.855 142 K HN 0.136 nan 8.250 nan 0.000 0.524 143 D N 1.260 121.578 120.400 -0.137 0.000 2.182 143 D HA -0.138 4.474 4.640 -0.046 0.000 0.201 143 D C 1.253 177.530 176.300 -0.038 0.000 0.986 143 D CA 1.173 55.144 54.000 -0.049 0.000 0.847 143 D CB 0.220 41.029 40.800 0.016 0.000 0.942 143 D HN 0.213 nan 8.370 nan 0.000 0.467 144 L N 0.133 121.325 121.223 -0.052 0.000 2.607 144 L HA 0.163 4.475 4.340 -0.046 0.000 0.228 144 L C 0.656 177.499 176.870 -0.044 0.000 1.123 144 L CA -0.080 54.739 54.840 -0.034 0.000 0.890 144 L CB 0.107 42.153 42.059 -0.023 0.000 1.103 144 L HN -0.121 nan 8.230 nan 0.000 0.468 145 E N 2.504 122.661 120.200 -0.072 0.000 1.986 145 E HA 0.090 4.412 4.350 -0.046 0.000 0.264 145 E C -0.239 176.336 176.600 -0.042 0.000 1.023 145 E CA -0.684 55.673 56.400 -0.071 0.000 0.834 145 E CB 0.431 30.054 29.700 -0.128 0.000 1.111 145 E HN -0.009 nan 8.360 nan 0.000 0.417 146 K N 3.227 123.614 120.400 -0.022 0.000 2.386 146 K HA -0.138 4.154 4.320 -0.046 0.000 0.255 146 K C 0.722 177.322 176.600 0.000 0.000 1.134 146 K CA 1.185 57.468 56.287 -0.006 0.000 1.203 146 K CB -0.552 31.943 32.500 -0.008 0.000 0.768 146 K HN 0.905 nan 8.250 nan 0.000 0.501 147 G N 1.800 110.619 108.800 0.031 0.000 2.204 147 G HA2 -0.296 3.637 3.960 -0.046 0.000 0.244 147 G HA3 -0.296 3.637 3.960 -0.046 0.000 0.244 147 G C -0.355 174.572 174.900 0.045 0.000 1.062 147 G CA 0.396 45.527 45.100 0.051 0.000 0.798 147 G HN 0.571 nan 8.290 nan 0.000 0.496 148 K N -0.921 119.531 120.400 0.085 0.000 2.598 148 K HA 0.630 4.922 4.320 -0.046 0.000 0.271 148 K C -0.627 176.018 176.600 0.076 0.000 0.947 148 K CA -0.742 55.523 56.287 -0.037 0.000 0.854 148 K CB 2.072 34.493 32.500 -0.131 0.000 1.401 148 K HN 0.675 nan 8.250 nan 0.000 0.415 149 W N 0.062 121.291 121.300 -0.118 0.000 2.986 149 W HA 0.636 5.269 4.660 -0.044 0.000 0.345 149 W C -2.141 174.328 176.519 -0.084 0.000 1.191 149 W CA -0.764 56.510 57.345 -0.118 0.000 1.170 149 W CB 0.029 29.430 29.460 -0.098 0.000 1.438 149 W HN 0.275 nan 8.180 nan 0.000 0.567 150 V N 1.899 121.963 119.914 0.250 0.000 2.888 150 V HA 0.522 4.615 4.120 -0.046 0.000 0.309 150 V C -0.510 175.747 176.094 0.273 0.000 1.114 150 V CA -0.984 61.418 62.300 0.170 0.000 0.940 150 V CB 2.003 33.886 31.823 0.100 0.000 1.021 150 V HN 0.430 nan 8.190 nan 0.000 0.426 151 K N 2.144 122.695 120.400 0.252 0.000 2.397 151 K HA 0.639 4.931 4.320 -0.046 0.000 0.253 151 K C -1.270 175.347 176.600 0.029 0.000 0.932 151 K CA -0.621 55.741 56.287 0.125 0.000 0.795 151 K CB 2.423 35.008 32.500 0.142 0.000 1.159 151 K HN 0.457 nan 8.250 nan 0.000 0.424 152 V N 3.544 123.449 119.914 -0.016 0.000 2.348 152 V HA 0.072 4.164 4.120 -0.046 0.000 0.270 152 V C 1.527 177.575 176.094 -0.077 0.000 1.037 152 V CA -0.101 62.141 62.300 -0.097 0.000 0.872 152 V CB 0.764 32.514 31.823 -0.121 0.000 1.002 152 V HN 0.932 nan 8.190 nan 0.000 0.464 153 T N 1.176 115.674 114.554 -0.093 0.000 3.051 153 T HA 0.464 4.786 4.350 -0.046 0.000 0.255 153 T C 0.852 175.528 174.700 -0.039 0.000 1.085 153 T CA 0.630 62.704 62.100 -0.044 0.000 1.109 153 T CB 0.547 69.398 68.868 -0.029 0.000 0.921 153 T HN 1.062 nan 8.240 nan 0.000 0.488 154 G N -0.440 108.286 108.800 -0.123 0.000 2.367 154 G HA2 0.414 4.346 3.960 -0.046 0.000 0.272 154 G HA3 0.414 4.346 3.960 -0.046 0.000 0.272 154 G C -2.255 172.511 174.900 -0.223 0.000 1.271 154 G CA -1.009 44.060 45.100 -0.052 0.000 0.893 154 G HN 0.288 nan 8.290 nan 0.000 0.485 155 W N -0.481 120.825 121.300 0.011 0.000 2.950 155 W HA 0.711 5.340 4.660 -0.051 0.000 0.340 155 W C 0.324 176.848 176.519 0.007 0.000 1.139 155 W CA -0.126 57.224 57.345 0.009 0.000 1.188 155 W CB 2.157 31.625 29.460 0.015 0.000 1.426 155 W HN 0.933 nan 8.180 nan 0.000 0.531 156 G N 0.770 109.715 108.800 0.240 0.000 2.473 156 G HA2 0.543 4.476 3.960 -0.046 0.000 0.321 156 G HA3 0.543 4.476 3.960 -0.046 0.000 0.321 156 G C -0.891 174.095 174.900 0.142 0.000 1.200 156 G CA -0.654 44.532 45.100 0.145 0.000 0.963 156 G HN 0.435 nan 8.290 nan 0.000 0.483 157 D N -0.639 119.815 120.400 0.090 0.000 2.478 157 D HA 0.137 4.750 4.640 -0.046 0.000 0.274 157 D C 1.429 177.762 176.300 0.054 0.000 1.234 157 D CA -0.696 53.343 54.000 0.065 0.000 1.069 157 D CB 0.908 41.734 40.800 0.043 0.000 1.113 157 D HN 0.394 nan 8.370 nan 0.000 0.571 158 K N -0.807 119.616 120.400 0.038 0.000 2.026 158 K HA -0.106 4.187 4.320 -0.046 0.000 0.208 158 K C 1.902 178.517 176.600 0.026 0.000 1.048 158 K CA 1.062 57.367 56.287 0.030 0.000 0.929 158 K CB -0.318 32.194 32.500 0.020 0.000 0.713 158 K HN 0.245 nan 8.250 nan 0.000 0.439 159 V N 1.527 121.455 119.914 0.024 0.000 2.469 159 V HA -0.231 3.861 4.120 -0.046 0.000 0.251 159 V C 2.318 178.425 176.094 0.022 0.000 1.064 159 V CA 1.962 64.274 62.300 0.020 0.000 1.066 159 V CB -0.404 31.430 31.823 0.018 0.000 0.667 159 V HN 0.369 nan 8.190 nan 0.000 0.461 160 K N 0.469 120.886 120.400 0.029 0.000 2.103 160 K HA 0.002 4.294 4.320 -0.046 0.000 0.204 160 K C 2.070 178.687 176.600 0.028 0.000 1.052 160 K CA 1.374 57.679 56.287 0.030 0.000 0.945 160 K CB -0.409 32.115 32.500 0.040 0.000 0.722 160 K HN 0.393 nan 8.250 nan 0.000 0.443 161 A N 0.842 123.681 122.820 0.032 0.000 1.873 161 A HA -0.139 4.153 4.320 -0.046 0.000 0.215 161 A C 1.895 179.490 177.584 0.019 0.000 1.186 161 A CA 1.670 53.724 52.037 0.029 0.000 0.616 161 A CB -0.526 18.495 19.000 0.035 0.000 0.823 161 A HN 0.450 nan 8.150 nan 0.000 0.442 162 E N -0.712 119.498 120.200 0.016 0.000 2.153 162 E HA -0.123 4.199 4.350 -0.046 0.000 0.194 162 E C 1.985 178.590 176.600 0.010 0.000 0.988 162 E CA 1.599 58.005 56.400 0.011 0.000 0.811 162 E CB -0.238 29.468 29.700 0.009 0.000 0.746 162 E HN 0.620 nan 8.360 nan 0.000 0.466 163 T N 1.181 115.742 114.554 0.011 0.000 2.770 163 T HA -0.087 4.236 4.350 -0.046 0.000 0.263 163 T C 1.688 176.393 174.700 0.008 0.000 1.039 163 T CA 0.424 62.530 62.100 0.009 0.000 1.142 163 T CB -0.099 68.775 68.868 0.011 0.000 0.868 163 T HN -0.018 nan 8.240 nan 0.000 0.435 164 L N 1.086 122.315 121.223 0.010 0.000 2.021 164 L HA -0.071 4.241 4.340 -0.046 0.000 0.215 164 L C 2.320 179.195 176.870 0.008 0.000 1.074 164 L CA 1.500 56.345 54.840 0.008 0.000 0.760 164 L CB -1.188 40.877 42.059 0.010 0.000 0.889 164 L HN 0.326 nan 8.230 nan 0.000 0.433 165 I N -0.823 119.753 120.570 0.009 0.000 2.202 165 I HA -0.330 3.812 4.170 -0.046 0.000 0.242 165 I C 2.548 178.669 176.117 0.006 0.000 1.091 165 I CA 1.343 62.648 61.300 0.008 0.000 1.368 165 I CB -0.298 37.705 38.000 0.006 0.000 1.058 165 I HN 0.251 nan 8.210 nan 0.000 0.410 166 K N 1.634 122.037 120.400 0.005 0.000 2.002 166 K HA -0.220 4.072 4.320 -0.046 0.000 0.209 166 K C 1.920 178.522 176.600 0.003 0.000 1.048 166 K CA 1.770 58.059 56.287 0.003 0.000 0.930 166 K CB -0.197 32.305 32.500 0.003 0.000 0.714 166 K HN 0.229 nan 8.250 nan 0.000 0.438 167 E N -0.819 119.383 120.200 0.003 0.000 2.219 167 E HA -0.162 4.160 4.350 -0.046 0.000 0.198 167 E C 1.832 178.433 176.600 0.001 0.000 0.998 167 E CA 1.092 57.493 56.400 0.002 0.000 0.818 167 E CB -0.141 29.560 29.700 0.002 0.000 0.741 167 E HN 0.638 nan 8.360 nan 0.000 0.477 168 G N 0.355 109.157 108.800 0.003 0.000 2.492 168 G HA2 -0.084 3.848 3.960 -0.046 0.000 0.214 168 G HA3 -0.084 3.848 3.960 -0.046 0.000 0.214 168 G C 1.515 176.417 174.900 0.004 0.000 1.147 168 G CA -0.122 44.980 45.100 0.004 0.000 0.809 168 G HN 0.089 nan 8.290 nan 0.000 0.533 169 I N 1.094 121.667 120.570 0.005 0.000 2.315 169 I HA -0.093 4.049 4.170 -0.046 0.000 0.248 169 I C 1.822 177.939 176.117 0.001 0.000 1.117 169 I CA 1.023 62.325 61.300 0.003 0.000 1.404 169 I CB 0.045 38.046 38.000 0.002 0.000 1.071 169 I HN 0.011 nan 8.210 nan 0.000 0.419 170 D N 0.115 120.515 120.400 -0.000 0.000 2.277 170 D HA -0.009 4.603 4.640 -0.046 0.000 0.208 170 D C 1.320 177.619 176.300 -0.002 0.000 0.962 170 D CA 0.457 54.456 54.000 -0.001 0.000 0.865 170 D CB 0.036 40.836 40.800 -0.001 0.000 0.939 170 D HN 0.185 nan 8.370 nan 0.000 0.510 171 R N 0.000 120.498 120.500 -0.003 0.000 2.786 171 R HA 0.000 4.312 4.340 -0.046 0.000 0.208 171 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 171 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535