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 2j3t_1_C DATA FIRST_RESID 2 DATA SEQUENCE TVHNLYLFDR NGVCLHYSEW HRKKQAGIPK EEEYKLMYGM LFSIRSFVSK DATA SEQUENCE MSPLDMKDGF LSFQTSRYKL HYYETPTGIK VVMNTDLGVG PIRDVLHHIY DATA SEQUENCE SALYVEFVVK NPLCPLGQTV QSELFRSRLD SYVRSLPFFS AR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.582 174.700 -0.196 0.000 1.109 2 T CA 0.000 61.941 62.100 -0.264 0.000 1.349 2 T CB 0.000 68.618 68.868 -0.418 0.000 0.612 3 V N 6.614 126.418 119.914 -0.183 0.000 2.311 3 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 3 V C 1.405 177.560 176.094 0.102 0.000 1.022 3 V CA -0.619 61.673 62.300 -0.012 0.000 0.830 3 V CB 0.675 32.483 31.823 -0.023 0.000 1.012 3 V HN 0.978 nan 8.190 nan 0.000 0.452 4 H N 3.927 123.202 119.070 0.341 0.000 2.269 4 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 4 H C 0.703 176.274 175.328 0.406 0.000 1.058 4 H CA 1.813 58.065 56.048 0.340 0.000 1.246 4 H CB 0.303 30.219 29.762 0.257 0.000 1.376 4 H HN 0.744 nan 8.280 nan 0.000 0.503 5 N N -0.240 118.785 118.700 0.542 0.000 2.934 5 N HA 0.305 5.045 4.740 -0.000 0.000 0.253 5 N C -1.459 174.271 175.510 0.367 0.000 1.466 5 N CA -0.726 52.514 53.050 0.317 0.000 0.858 5 N CB 2.222 40.753 38.487 0.074 0.000 1.459 5 N HN 0.231 nan 8.380 nan 0.000 0.532 6 L N 0.152 121.398 121.223 0.039 0.000 2.431 6 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 6 L C -1.760 175.116 176.870 0.011 0.000 0.978 6 L CA -0.750 54.223 54.840 0.222 0.000 0.822 6 L CB 1.432 43.741 42.059 0.417 0.000 1.310 6 L HN 0.621 nan 8.230 nan 0.000 0.409 7 Y N 4.220 124.637 120.300 0.196 0.000 2.409 7 Y HA 0.593 5.142 4.550 -0.000 0.000 0.343 7 Y C -0.715 175.176 175.900 -0.016 0.000 0.973 7 Y CA -0.773 57.352 58.100 0.043 0.000 1.064 7 Y CB 2.058 40.561 38.460 0.071 0.000 1.207 7 Y HN 0.350 nan 8.280 nan 0.000 0.452 8 L N 3.894 125.096 121.223 -0.035 0.000 2.325 8 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 8 L C -1.243 175.477 176.870 -0.250 0.000 1.004 8 L CA -0.156 54.671 54.840 -0.022 0.000 0.823 8 L CB 0.777 42.892 42.059 0.093 0.000 1.236 8 L HN 0.477 nan 8.230 nan 0.000 0.415 9 F N 0.815 120.835 119.950 0.116 0.000 2.538 9 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 9 F C 0.471 176.284 175.800 0.022 0.000 1.066 9 F CA -0.722 57.336 58.000 0.097 0.000 0.946 9 F CB 1.684 40.850 39.000 0.277 0.000 1.199 9 F HN 0.368 nan 8.300 nan 0.000 0.473 10 D N 0.469 120.994 120.400 0.209 0.000 2.433 10 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 10 D C 1.074 177.442 176.300 0.114 0.000 1.226 10 D CA -0.354 53.700 54.000 0.089 0.000 1.015 10 D CB 0.804 41.624 40.800 0.033 0.000 1.091 10 D HN 0.621 nan 8.370 nan 0.000 0.527 11 R N 0.328 120.878 120.500 0.082 0.000 2.323 11 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 11 R C -0.019 176.332 176.300 0.085 0.000 0.988 11 R CA 0.800 56.971 56.100 0.117 0.000 1.041 11 R CB -0.337 30.016 30.300 0.089 0.000 0.926 11 R HN 0.277 nan 8.270 nan 0.000 0.476 12 N N -0.402 118.285 118.700 -0.023 0.000 2.197 12 N HA 0.174 4.914 4.740 -0.000 0.000 0.228 12 N C 0.138 175.422 175.510 -0.376 0.000 1.212 12 N CA 0.200 53.176 53.050 -0.123 0.000 0.883 12 N CB 1.589 40.029 38.487 -0.078 0.000 1.107 12 N HN 0.383 nan 8.380 nan 0.000 0.519 13 G N 0.451 108.786 108.800 -0.775 0.000 2.225 13 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.254 13 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.254 13 G C 0.215 174.797 174.900 -0.530 0.000 0.988 13 G CA -0.049 44.028 45.100 -1.707 0.000 0.625 13 G HN 0.172 nan 8.290 nan 0.000 0.527 14 V N 1.435 121.229 119.914 -0.201 0.000 2.509 14 V HA 0.179 4.298 4.120 -0.000 0.000 0.297 14 V C 1.659 177.801 176.094 0.080 0.000 1.014 14 V CA 0.385 62.673 62.300 -0.021 0.000 1.127 14 V CB 0.968 32.783 31.823 -0.014 0.000 0.925 14 V HN 0.641 nan 8.190 nan 0.000 0.480 15 C N 7.613 126.947 119.300 0.058 0.000 2.551 15 C HA 0.216 4.675 4.460 -0.000 0.000 0.378 15 C C 1.839 176.711 174.990 -0.198 0.000 1.101 15 C CA -0.490 58.400 59.018 -0.215 0.000 1.360 15 C CB -2.193 25.271 27.740 -0.459 0.000 1.895 15 C HN 0.939 nan 8.230 nan 0.000 0.540 16 L N 2.401 123.551 121.223 -0.122 0.000 2.081 16 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 16 L C 1.056 177.961 176.870 0.058 0.000 1.080 16 L CA 1.525 56.354 54.840 -0.018 0.000 0.754 16 L CB -0.549 41.509 42.059 -0.001 0.000 0.893 16 L HN 0.821 nan 8.230 nan 0.000 0.433 17 H N -2.704 116.295 119.070 -0.119 0.000 3.094 17 H HA 0.366 4.922 4.556 -0.000 0.000 0.346 17 H C -1.723 173.540 175.328 -0.108 0.000 1.238 17 H CA -0.855 55.178 56.048 -0.026 0.000 1.209 17 H CB 1.306 31.188 29.762 0.200 0.000 1.911 17 H HN -0.063 nan 8.280 nan 0.000 0.540 18 Y N 2.947 122.616 120.300 -1.051 0.000 2.354 18 Y HA 0.594 5.144 4.550 -0.000 0.000 0.330 18 Y C -1.455 173.925 175.900 -0.867 0.000 1.011 18 Y CA -0.357 57.244 58.100 -0.831 0.000 1.099 18 Y CB 2.027 40.146 38.460 -0.569 0.000 1.179 18 Y HN 0.629 nan 8.280 nan 0.000 0.442 19 S N 4.760 119.565 115.700 -1.492 0.000 2.526 19 S HA 0.540 5.010 4.470 -0.000 0.000 0.293 19 S C -1.615 172.022 174.600 -1.606 0.000 1.092 19 S CA -0.613 56.830 58.200 -1.262 0.000 0.980 19 S CB 1.304 64.054 63.200 -0.749 0.000 1.048 19 S HN 0.786 nan 8.310 nan 0.000 0.483 20 E N 3.650 123.055 120.200 -1.325 0.000 2.263 20 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 20 E C -0.405 175.733 176.600 -0.769 0.000 0.884 20 E CA -0.550 55.346 56.400 -0.839 0.000 0.766 20 E CB 0.805 30.315 29.700 -0.316 0.000 1.196 20 E HN 0.745 nan 8.360 nan 0.000 0.416 21 W N 2.223 123.440 121.300 -0.138 0.000 3.330 21 W HA 0.157 4.817 4.660 -0.001 0.000 0.243 21 W C 0.499 176.740 176.519 -0.463 0.000 0.954 21 W CA -0.013 57.142 57.345 -0.317 0.000 2.074 21 W CB 0.235 29.465 29.460 -0.384 0.000 1.096 21 W HN 0.540 nan 8.180 nan 0.000 0.643 22 H N 0.734 119.954 119.070 0.249 0.000 2.539 22 H HA 0.376 4.932 4.556 -0.000 0.000 0.247 22 H C -0.574 174.911 175.328 0.261 0.000 1.363 22 H CA -0.217 55.924 56.048 0.155 0.000 1.371 22 H CB 0.838 30.605 29.762 0.009 0.000 1.438 22 H HN -0.160 nan 8.280 nan 0.000 0.523 23 R N 2.428 123.074 120.500 0.243 0.000 2.352 23 R HA 0.193 4.532 4.340 -0.000 0.000 0.304 23 R C 0.352 176.719 176.300 0.113 0.000 1.104 23 R CA -0.422 55.786 56.100 0.181 0.000 0.991 23 R CB 0.543 30.927 30.300 0.139 0.000 1.140 23 R HN 0.319 nan 8.270 nan 0.000 0.540 24 K N 1.598 122.059 120.400 0.102 0.000 2.296 24 K HA -0.058 4.262 4.320 -0.000 0.000 0.200 24 K C 0.357 176.977 176.600 0.034 0.000 1.048 24 K CA 0.833 57.159 56.287 0.066 0.000 0.966 24 K CB 0.288 32.830 32.500 0.069 0.000 0.754 24 K HN 0.225 nan 8.250 nan 0.000 0.466 25 K N 1.912 122.319 120.400 0.012 0.000 2.449 25 K HA 0.109 4.428 4.320 -0.000 0.000 0.257 25 K C -0.836 175.764 176.600 -0.000 0.000 0.989 25 K CA -0.303 55.982 56.287 -0.002 0.000 0.916 25 K CB 0.966 33.452 32.500 -0.024 0.000 1.136 25 K HN -0.122 nan 8.250 nan 0.000 0.439 26 Q N 2.227 122.031 119.800 0.007 0.000 2.243 26 Q HA 0.276 4.616 4.340 -0.000 0.000 0.252 26 Q C -0.219 175.780 176.000 -0.002 0.000 0.909 26 Q CA -0.476 55.331 55.803 0.006 0.000 0.922 26 Q CB 1.787 30.526 28.738 0.003 0.000 1.215 26 Q HN 0.779 nan 8.270 nan 0.000 0.427 27 A N 1.640 124.458 122.820 -0.002 0.000 2.586 27 A HA 0.142 4.462 4.320 -0.000 0.000 0.231 27 A C 1.121 178.695 177.584 -0.017 0.000 1.055 27 A CA 0.689 52.722 52.037 -0.005 0.000 0.756 27 A CB 0.005 19.002 19.000 -0.005 0.000 0.988 27 A HN 0.892 nan 8.150 nan 0.000 0.509 28 G N 0.880 109.672 108.800 -0.013 0.000 3.332 28 G HA2 0.408 4.368 3.960 -0.000 0.000 0.242 28 G HA3 0.408 4.368 3.960 -0.000 0.000 0.242 28 G C 0.338 175.222 174.900 -0.026 0.000 1.276 28 G CA 0.651 45.741 45.100 -0.017 0.000 0.988 28 G HN 1.029 nan 8.290 nan 0.000 0.517 29 I N -4.455 116.092 120.570 -0.038 0.000 3.174 29 I HA 0.646 4.816 4.170 -0.000 0.000 0.313 29 I C -2.840 173.227 176.117 -0.085 0.000 1.155 29 I CA -3.102 58.167 61.300 -0.052 0.000 0.977 29 I CB 1.562 39.535 38.000 -0.045 0.000 1.248 29 I HN -0.284 nan 8.210 nan 0.000 0.453 30 P HA 0.241 nan 4.420 nan 0.000 0.268 30 P C -0.081 177.082 177.300 -0.228 0.000 1.205 30 P CA -0.338 62.683 63.100 -0.132 0.000 0.771 30 P CB 0.692 32.332 31.700 -0.101 0.000 0.858 31 K N 1.766 121.972 120.400 -0.323 0.000 2.152 31 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 31 K C 1.520 177.548 176.600 -0.954 0.000 1.048 31 K CA 1.241 57.131 56.287 -0.660 0.000 0.933 31 K CB -0.033 32.081 32.500 -0.644 0.000 0.721 31 K HN 0.521 nan 8.250 nan 0.000 0.447 32 E N 0.856 120.762 120.200 -0.490 0.000 2.160 32 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 32 E C 1.801 178.303 176.600 -0.163 0.000 0.991 32 E CA 1.266 57.508 56.400 -0.263 0.000 0.810 32 E CB -0.140 29.506 29.700 -0.088 0.000 0.742 32 E HN 0.540 nan 8.360 nan 0.000 0.466 33 E N 1.075 121.172 120.200 -0.171 0.000 2.122 33 E HA -0.131 4.218 4.350 -0.000 0.000 0.190 33 E C 2.118 178.692 176.600 -0.043 0.000 0.977 33 E CA 0.535 56.892 56.400 -0.070 0.000 0.820 33 E CB 0.079 29.743 29.700 -0.060 0.000 0.770 33 E HN 0.278 nan 8.360 nan 0.000 0.462 34 E N -0.511 119.607 120.200 -0.137 0.000 2.085 34 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 34 E C 1.607 178.338 176.600 0.219 0.000 0.994 34 E CA 1.306 57.698 56.400 -0.014 0.000 0.801 34 E CB -0.103 29.538 29.700 -0.099 0.000 0.743 34 E HN 0.363 nan 8.360 nan 0.000 0.453 35 Y N 0.884 121.295 120.300 0.185 0.000 2.181 35 Y HA -0.151 4.398 4.550 -0.000 0.000 0.288 35 Y C 2.242 178.327 175.900 0.309 0.000 1.146 35 Y CA 1.026 59.333 58.100 0.345 0.000 1.164 35 Y CB -0.644 37.984 38.460 0.279 0.000 0.982 35 Y HN 0.007 nan 8.280 nan 0.000 0.515 36 K N -0.170 120.428 120.400 0.329 0.000 2.057 36 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 36 K C 2.205 178.905 176.600 0.165 0.000 1.050 36 K CA 0.935 57.348 56.287 0.210 0.000 0.935 36 K CB -0.419 32.154 32.500 0.122 0.000 0.715 36 K HN 0.239 nan 8.250 nan 0.000 0.439 37 L N 0.574 121.879 121.223 0.137 0.000 1.994 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 37 L C 2.574 179.496 176.870 0.086 0.000 1.071 37 L CA 1.268 56.162 54.840 0.090 0.000 0.745 37 L CB -0.216 41.886 42.059 0.073 0.000 0.892 37 L HN 0.279 nan 8.230 nan 0.000 0.431 38 M N -0.893 118.790 119.600 0.138 0.000 2.073 38 M HA -0.330 4.150 4.480 -0.000 0.000 0.258 38 M C 2.118 178.381 176.300 -0.063 0.000 1.070 38 M CA 2.045 57.389 55.300 0.073 0.000 1.103 38 M CB -0.878 31.789 32.600 0.113 0.000 1.321 38 M HN 0.228 nan 8.290 nan 0.000 0.405 39 Y N 0.216 120.368 120.300 -0.247 0.000 2.145 39 Y HA -0.045 4.505 4.550 -0.000 0.000 0.286 39 Y C 2.189 177.992 175.900 -0.161 0.000 1.145 39 Y CA 2.099 59.919 58.100 -0.466 0.000 1.148 39 Y CB -1.018 37.133 38.460 -0.516 0.000 0.981 39 Y HN 0.332 nan 8.280 nan 0.000 0.507 40 G N 0.115 108.896 108.800 -0.032 0.000 2.440 40 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 40 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 40 G C 1.790 176.646 174.900 -0.073 0.000 1.154 40 G CA 1.088 46.175 45.100 -0.022 0.000 0.767 40 G HN 0.490 nan 8.290 nan 0.000 0.552 41 M N -0.464 119.085 119.600 -0.086 0.000 2.086 41 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 41 M C 2.411 178.603 176.300 -0.180 0.000 1.067 41 M CA 1.304 56.538 55.300 -0.109 0.000 1.116 41 M CB -0.202 32.367 32.600 -0.052 0.000 1.348 41 M HN 0.194 nan 8.290 nan 0.000 0.407 42 L N 0.165 121.261 121.223 -0.212 0.000 2.042 42 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 42 L C 2.227 178.890 176.870 -0.345 0.000 1.076 42 L CA 1.870 56.541 54.840 -0.283 0.000 0.749 42 L CB -1.326 40.579 42.059 -0.257 0.000 0.893 42 L HN 0.321 nan 8.230 nan 0.000 0.432 43 F N -0.531 119.098 119.950 -0.535 0.000 2.186 43 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 43 F C 2.595 178.242 175.800 -0.254 0.000 1.090 43 F CA 1.423 59.170 58.000 -0.421 0.000 1.307 43 F CB -0.236 38.498 39.000 -0.443 0.000 1.019 43 F HN 0.004 nan 8.300 nan 0.000 0.489 44 S N 0.603 116.213 115.700 -0.150 0.000 2.382 44 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 44 S C 2.167 176.632 174.600 -0.225 0.000 1.027 44 S CA 1.495 59.599 58.200 -0.159 0.000 0.991 44 S CB -0.477 62.649 63.200 -0.124 0.000 0.823 44 S HN 0.365 nan 8.310 nan 0.000 0.469 45 I N 1.291 121.657 120.570 -0.340 0.000 2.226 45 I HA -0.226 3.943 4.170 -0.000 0.000 0.245 45 I C 2.629 178.534 176.117 -0.353 0.000 1.100 45 I CA 1.233 62.270 61.300 -0.440 0.000 1.374 45 I CB -0.351 37.160 38.000 -0.815 0.000 1.057 45 I HN 0.202 nan 8.210 nan 0.000 0.413 46 R N 0.082 120.338 120.500 -0.406 0.000 2.081 46 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 46 R C 2.588 178.723 176.300 -0.274 0.000 1.131 46 R CA 1.737 57.638 56.100 -0.332 0.000 0.960 46 R CB -0.478 29.566 30.300 -0.427 0.000 0.856 46 R HN 0.256 nan 8.270 nan 0.000 0.436 47 S N 0.232 115.738 115.700 -0.324 0.000 2.355 47 S HA -0.148 4.322 4.470 -0.000 0.000 0.222 47 S C 1.671 176.208 174.600 -0.105 0.000 1.031 47 S CA 0.957 59.026 58.200 -0.218 0.000 0.993 47 S CB -0.271 62.803 63.200 -0.210 0.000 0.859 47 S HN 0.321 nan 8.310 nan 0.000 0.453 48 F N 2.106 121.927 119.950 -0.214 0.000 2.043 48 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 48 F C 2.271 177.983 175.800 -0.147 0.000 1.121 48 F CA 1.941 59.838 58.000 -0.172 0.000 1.199 48 F CB -0.934 37.946 39.000 -0.200 0.000 0.968 48 F HN 0.050 nan 8.300 nan 0.000 0.478 49 V N -0.489 119.421 119.914 -0.007 0.000 2.380 49 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 49 V C 2.697 178.710 176.094 -0.134 0.000 1.063 49 V CA 2.220 64.478 62.300 -0.069 0.000 1.055 49 V CB -0.827 31.005 31.823 0.016 0.000 0.657 49 V HN 0.583 nan 8.190 nan 0.000 0.455 50 S N -0.971 114.653 115.700 -0.128 0.000 2.382 50 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 50 S C 1.961 176.479 174.600 -0.137 0.000 1.027 50 S CA 1.750 59.882 58.200 -0.113 0.000 0.991 50 S CB -0.112 63.025 63.200 -0.106 0.000 0.823 50 S HN 0.692 nan 8.310 nan 0.000 0.469 51 K N -0.438 119.847 120.400 -0.192 0.000 2.262 51 K HA 0.196 4.515 4.320 -0.000 0.000 0.200 51 K C 1.989 178.442 176.600 -0.245 0.000 1.049 51 K CA 0.617 56.787 56.287 -0.194 0.000 0.979 51 K CB -0.142 32.246 32.500 -0.186 0.000 0.773 51 K HN 0.270 nan 8.250 nan 0.000 0.474 52 M N 1.225 120.599 119.600 -0.377 0.000 2.200 52 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 52 M C 0.796 176.966 176.300 -0.216 0.000 1.066 52 M CA 0.810 55.875 55.300 -0.392 0.000 1.127 52 M CB 0.209 32.396 32.600 -0.690 0.000 1.379 52 M HN -0.131 nan 8.290 nan 0.000 0.420 53 S N 1.393 116.992 115.700 -0.167 0.000 2.544 53 S HA 0.058 4.528 4.470 -0.000 0.000 0.290 53 S C -1.411 173.143 174.600 -0.077 0.000 1.276 53 S CA -1.049 57.096 58.200 -0.093 0.000 1.075 53 S CB 0.264 63.426 63.200 -0.063 0.000 0.849 53 S HN 0.304 nan 8.310 nan 0.000 0.494 54 P HA 0.155 nan 4.420 nan 0.000 0.241 54 P C -0.346 176.933 177.300 -0.034 0.000 1.191 54 P CA 0.455 63.527 63.100 -0.046 0.000 0.771 54 P CB 0.048 31.726 31.700 -0.037 0.000 0.929 55 L N -0.711 120.494 121.223 -0.030 0.000 2.376 55 L HA 0.433 4.773 4.340 -0.000 0.000 0.258 55 L C -0.139 176.719 176.870 -0.020 0.000 1.013 55 L CA -1.227 53.601 54.840 -0.021 0.000 0.822 55 L CB 1.769 43.820 42.059 -0.012 0.000 1.388 55 L HN -0.314 nan 8.230 nan 0.000 0.413 56 D N 1.984 122.375 120.400 -0.015 0.000 2.424 56 D HA 0.312 4.951 4.640 -0.000 0.000 0.244 56 D C -0.261 176.037 176.300 -0.004 0.000 1.134 56 D CA 0.475 54.468 54.000 -0.012 0.000 0.881 56 D CB 1.228 42.023 40.800 -0.008 0.000 1.191 56 D HN 0.295 nan 8.370 nan 0.000 0.445 57 M N 1.460 121.059 119.600 -0.002 0.000 2.573 57 M HA 0.241 4.721 4.480 -0.000 0.000 0.309 57 M C 1.390 177.699 176.300 0.016 0.000 1.202 57 M CA -0.604 54.702 55.300 0.010 0.000 0.975 57 M CB 2.323 34.931 32.600 0.014 0.000 1.600 57 M HN 0.221 nan 8.290 nan 0.000 0.479 58 K N 0.268 120.683 120.400 0.025 0.000 2.313 58 K HA 0.054 4.374 4.320 -0.000 0.000 0.215 58 K C 0.578 177.202 176.600 0.040 0.000 1.109 58 K CA 0.557 56.862 56.287 0.029 0.000 0.895 58 K CB 0.398 32.915 32.500 0.029 0.000 1.234 58 K HN 0.660 nan 8.250 nan 0.000 0.463 59 D N 0.048 120.479 120.400 0.052 0.000 2.240 59 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 59 D C 1.012 177.366 176.300 0.090 0.000 0.963 59 D CA 1.193 55.236 54.000 0.071 0.000 0.863 59 D CB 0.423 41.270 40.800 0.079 0.000 0.973 59 D HN 0.543 nan 8.370 nan 0.000 0.501 60 G N 0.793 109.644 108.800 0.085 0.000 2.512 60 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.240 60 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.240 60 G C -0.273 174.732 174.900 0.175 0.000 1.246 60 G CA -0.351 44.815 45.100 0.110 0.000 0.919 60 G HN 0.213 nan 8.290 nan 0.000 0.577 61 F N 0.946 120.902 119.950 0.011 0.000 2.602 61 F HA 0.444 4.971 4.527 -0.000 0.000 0.385 61 F C 1.216 177.079 175.800 0.105 0.000 1.063 61 F CA -0.283 57.714 58.000 -0.006 0.000 1.233 61 F CB 0.610 39.501 39.000 -0.183 0.000 1.067 61 F HN 0.338 nan 8.300 nan 0.000 0.564 62 L N 3.962 124.964 121.223 -0.369 0.000 2.577 62 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 62 L C 0.283 176.793 176.870 -0.601 0.000 1.053 62 L CA 1.095 55.731 54.840 -0.340 0.000 0.866 62 L CB -0.731 41.272 42.059 -0.094 0.000 1.132 62 L HN 0.787 nan 8.230 nan 0.000 0.486 63 S N -1.366 113.821 115.700 -0.856 0.000 2.735 63 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 63 S C -1.164 173.431 174.600 -0.007 0.000 0.957 63 S CA -1.054 56.797 58.200 -0.582 0.000 0.933 63 S CB 0.282 63.235 63.200 -0.412 0.000 1.182 63 S HN 0.093 nan 8.310 nan 0.000 0.459 64 F N -0.518 119.454 119.950 0.038 0.000 2.629 64 F HA 0.924 5.451 4.527 -0.000 0.000 0.316 64 F C -1.083 174.631 175.800 -0.143 0.000 1.081 64 F CA -0.900 57.116 58.000 0.027 0.000 0.954 64 F CB 1.335 40.393 39.000 0.096 0.000 1.337 64 F HN 0.974 nan 8.300 nan 0.000 0.474 65 Q N 0.654 120.616 119.800 0.270 0.000 2.345 65 Q HA 0.665 5.005 4.340 -0.000 0.000 0.275 65 Q C -1.182 174.810 176.000 -0.013 0.000 1.063 65 Q CA -0.856 54.971 55.803 0.039 0.000 0.819 65 Q CB 2.553 31.270 28.738 -0.036 0.000 1.356 65 Q HN 0.946 nan 8.270 nan 0.000 0.418 66 T N -2.020 112.459 114.554 -0.126 0.000 2.855 66 T HA 0.293 4.643 4.350 -0.000 0.000 0.275 66 T C 1.007 175.707 174.700 -0.000 0.000 1.022 66 T CA 0.093 62.154 62.100 -0.064 0.000 0.977 66 T CB 0.931 69.784 68.868 -0.025 0.000 1.559 66 T HN 0.546 nan 8.240 nan 0.000 0.600 67 S N -0.793 114.932 115.700 0.041 0.000 2.423 67 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 67 S C 1.793 176.447 174.600 0.090 0.000 1.014 67 S CA 0.503 58.736 58.200 0.055 0.000 0.965 67 S CB -0.535 62.695 63.200 0.051 0.000 0.785 67 S HN 0.563 nan 8.310 nan 0.000 0.495 68 R N -0.797 119.796 120.500 0.154 0.000 2.287 68 R HA 0.262 4.602 4.340 -0.000 0.000 0.197 68 R C 0.107 176.586 176.300 0.298 0.000 0.900 68 R CA 0.295 56.515 56.100 0.201 0.000 1.052 68 R CB 0.209 30.622 30.300 0.190 0.000 1.117 68 R HN 0.661 nan 8.270 nan 0.000 0.568 69 Y N -1.159 119.197 120.300 0.092 0.000 2.677 69 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 69 Y C -1.189 174.792 175.900 0.136 0.000 1.154 69 Y CA -1.471 56.705 58.100 0.127 0.000 1.070 69 Y CB 1.500 39.991 38.460 0.051 0.000 1.294 69 Y HN -0.318 nan 8.280 nan 0.000 0.475 70 K N 2.471 122.905 120.400 0.057 0.000 2.426 70 K HA 0.562 4.882 4.320 -0.000 0.000 0.254 70 K C -2.192 174.307 176.600 -0.169 0.000 0.936 70 K CA -0.839 55.343 56.287 -0.174 0.000 0.801 70 K CB 1.917 34.339 32.500 -0.131 0.000 1.139 70 K HN 0.899 nan 8.250 nan 0.000 0.424 71 L N 5.472 126.409 121.223 -0.477 0.000 2.272 71 L HA 0.397 4.737 4.340 -0.000 0.000 0.289 71 L C -0.905 175.694 176.870 -0.451 0.000 1.032 71 L CA -0.539 54.063 54.840 -0.397 0.000 0.810 71 L CB 0.579 42.134 42.059 -0.839 0.000 1.205 71 L HN 0.746 nan 8.230 nan 0.000 0.422 72 H N 5.090 124.140 119.070 -0.033 0.000 2.488 72 H HA 0.192 4.748 4.556 -0.000 0.000 0.322 72 H C -1.573 173.798 175.328 0.073 0.000 1.078 72 H CA -0.317 55.719 56.048 -0.019 0.000 1.260 72 H CB 1.568 31.351 29.762 0.034 0.000 1.425 72 H HN 0.591 nan 8.280 nan 0.000 0.471 73 Y N 4.089 124.336 120.300 -0.089 0.000 2.338 73 Y HA 0.241 4.791 4.550 -0.000 0.000 0.333 73 Y C -1.752 174.191 175.900 0.073 0.000 0.968 73 Y CA -1.059 57.023 58.100 -0.030 0.000 1.123 73 Y CB 1.031 39.356 38.460 -0.225 0.000 1.165 73 Y HN 0.563 nan 8.280 nan 0.000 0.452 74 Y N 5.822 125.864 120.300 -0.430 0.000 2.361 74 Y HA 0.493 5.042 4.550 -0.000 0.000 0.337 74 Y C -1.329 174.282 175.900 -0.482 0.000 0.965 74 Y CA -1.029 56.888 58.100 -0.304 0.000 1.091 74 Y CB 1.474 39.876 38.460 -0.096 0.000 1.182 74 Y HN 0.720 nan 8.280 nan 0.000 0.450 75 E N 4.563 124.225 120.200 -0.897 0.000 2.224 75 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 75 E C -1.075 175.035 176.600 -0.816 0.000 0.878 75 E CA -0.803 55.158 56.400 -0.732 0.000 0.759 75 E CB 1.288 30.845 29.700 -0.239 0.000 1.164 75 E HN 0.751 nan 8.360 nan 0.000 0.414 76 T N 1.363 115.452 114.554 -0.776 0.000 2.899 76 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 76 T C -1.449 173.087 174.700 -0.273 0.000 1.004 76 T CA -1.476 60.269 62.100 -0.592 0.000 1.043 76 T CB 1.227 69.642 68.868 -0.755 0.000 1.013 76 T HN 0.336 nan 8.240 nan 0.000 0.518 77 P HA -0.061 nan 4.420 nan 0.000 0.226 77 P C 1.137 178.421 177.300 -0.026 0.000 1.146 77 P CA 0.962 64.031 63.100 -0.053 0.000 0.773 77 P CB -0.435 31.261 31.700 -0.007 0.000 0.772 78 T N -5.345 109.185 114.554 -0.039 0.000 3.144 78 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 78 T C 1.468 176.172 174.700 0.006 0.000 1.089 78 T CA 0.349 62.455 62.100 0.011 0.000 0.989 78 T CB -0.455 68.450 68.868 0.061 0.000 0.992 78 T HN 0.229 nan 8.240 nan 0.000 0.540 79 G N 1.540 110.324 108.800 -0.027 0.000 2.175 79 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.244 79 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.244 79 G C 0.027 174.923 174.900 -0.008 0.000 0.982 79 G CA -0.191 44.920 45.100 0.018 0.000 0.641 79 G HN 0.538 nan 8.290 nan 0.000 0.527 80 I N 1.326 121.827 120.570 -0.115 0.000 2.556 80 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 80 I C 0.588 176.584 176.117 -0.202 0.000 1.114 80 I CA 0.396 61.597 61.300 -0.165 0.000 1.418 80 I CB 0.750 38.585 38.000 -0.275 0.000 1.394 80 I HN 0.137 nan 8.210 nan 0.000 0.552 81 K N 5.632 126.001 120.400 -0.051 0.000 2.413 81 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 81 K C -1.066 175.560 176.600 0.044 0.000 0.946 81 K CA -0.667 55.576 56.287 -0.074 0.000 0.823 81 K CB 2.408 34.986 32.500 0.130 0.000 1.109 81 K HN 0.255 nan 8.250 nan 0.000 0.427 82 V N 3.756 123.673 119.914 0.005 0.000 2.311 82 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 82 V C -0.286 175.924 176.094 0.194 0.000 1.022 82 V CA -0.874 61.532 62.300 0.176 0.000 0.830 82 V CB 1.150 33.138 31.823 0.275 0.000 1.012 82 V HN 0.458 nan 8.190 nan 0.000 0.452 83 V N 6.431 126.537 119.914 0.319 0.000 2.384 83 V HA 0.551 4.671 4.120 -0.000 0.000 0.287 83 V C -0.119 176.252 176.094 0.461 0.000 1.020 83 V CA -0.372 62.168 62.300 0.399 0.000 0.850 83 V CB 1.618 33.737 31.823 0.494 0.000 0.987 83 V HN 0.891 nan 8.190 nan 0.000 0.436 84 M N 4.823 124.677 119.600 0.423 0.000 2.327 84 M HA 0.577 5.057 4.480 -0.000 0.000 0.298 84 M C -1.378 175.227 176.300 0.508 0.000 1.065 84 M CA -0.476 55.094 55.300 0.450 0.000 0.916 84 M CB 1.896 34.702 32.600 0.343 0.000 1.630 84 M HN 0.569 nan 8.290 nan 0.000 0.442 85 N N 2.578 121.602 118.700 0.541 0.000 2.421 85 N HA 0.604 5.344 4.740 -0.000 0.000 0.285 85 N C -0.791 175.100 175.510 0.635 0.000 1.027 85 N CA -0.023 53.391 53.050 0.606 0.000 0.918 85 N CB 1.955 40.805 38.487 0.606 0.000 1.152 85 N HN 0.782 nan 8.380 nan 0.000 0.485 86 T N -2.588 112.345 114.554 0.632 0.000 2.778 86 T HA 0.347 4.697 4.350 -0.000 0.000 0.293 86 T C -0.784 174.190 174.700 0.457 0.000 1.144 86 T CA -0.986 61.376 62.100 0.437 0.000 1.010 86 T CB 1.185 70.202 68.868 0.249 0.000 1.325 86 T HN 0.393 nan 8.240 nan 0.000 0.515 87 D N 0.548 121.104 120.400 0.261 0.000 2.360 87 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 87 D C 1.408 177.808 176.300 0.166 0.000 1.184 87 D CA -0.654 53.498 54.000 0.254 0.000 0.930 87 D CB 1.012 41.891 40.800 0.131 0.000 1.161 87 D HN 0.565 nan 8.370 nan 0.000 0.447 88 L N 0.852 122.154 121.223 0.131 0.000 2.349 88 L HA -0.097 4.243 4.340 -0.000 0.000 0.220 88 L C 2.566 179.460 176.870 0.040 0.000 1.130 88 L CA 1.324 56.206 54.840 0.070 0.000 0.791 88 L CB -0.716 41.376 42.059 0.056 0.000 0.918 88 L HN 0.656 nan 8.230 nan 0.000 0.444 89 G N 0.051 108.873 108.800 0.037 0.000 2.418 89 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 89 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 89 G C 0.812 175.694 174.900 -0.031 0.000 1.158 89 G CA -0.020 45.085 45.100 0.008 0.000 0.771 89 G HN 0.149 nan 8.290 nan 0.000 0.545 90 V N 2.091 121.963 119.914 -0.071 0.000 2.509 90 V HA 0.362 4.482 4.120 -0.000 0.000 0.297 90 V C 1.507 177.535 176.094 -0.110 0.000 1.014 90 V CA -0.056 62.107 62.300 -0.229 0.000 1.127 90 V CB 0.149 31.695 31.823 -0.463 0.000 0.925 90 V HN 0.315 nan 8.190 nan 0.000 0.480 91 G N 6.428 115.149 108.800 -0.132 0.000 2.486 91 G HA2 0.244 4.204 3.960 -0.000 0.000 0.272 91 G HA3 0.244 4.204 3.960 -0.000 0.000 0.272 91 G C -0.745 174.146 174.900 -0.014 0.000 1.426 91 G CA -0.203 44.867 45.100 -0.049 0.000 1.058 91 G HN 0.593 nan 8.290 nan 0.000 0.531 92 P HA -0.269 nan 4.420 nan 0.000 0.219 92 P C 1.547 178.852 177.300 0.008 0.000 1.161 92 P CA 2.320 65.442 63.100 0.037 0.000 0.909 92 P CB -0.325 31.384 31.700 0.016 0.000 0.793 93 I N -4.799 115.734 120.570 -0.062 0.000 6.332 93 I HA -0.327 3.843 4.170 -0.000 0.000 0.126 93 I C 1.152 177.257 176.117 -0.021 0.000 1.783 93 I CA 0.647 61.903 61.300 -0.072 0.000 2.232 93 I CB -1.460 36.397 38.000 -0.239 0.000 3.392 93 I HN -0.039 nan 8.210 nan 0.000 0.225 94 R N 1.787 122.282 120.500 -0.009 0.000 2.115 94 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 94 R C 1.832 178.087 176.300 -0.075 0.000 1.111 94 R CA 1.929 58.006 56.100 -0.038 0.000 0.976 94 R CB -0.513 29.775 30.300 -0.020 0.000 0.870 94 R HN 0.866 nan 8.270 nan 0.000 0.445 95 D N 0.808 121.196 120.400 -0.019 0.000 2.144 95 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 95 D C 1.892 178.253 176.300 0.101 0.000 0.984 95 D CA 0.830 54.840 54.000 0.018 0.000 0.834 95 D CB -0.581 40.233 40.800 0.024 0.000 0.955 95 D HN 0.030 nan 8.370 nan 0.000 0.465 96 V N 0.922 120.905 119.914 0.115 0.000 2.307 96 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 96 V C 2.816 179.040 176.094 0.216 0.000 1.045 96 V CA 1.186 63.622 62.300 0.226 0.000 1.024 96 V CB -0.570 31.399 31.823 0.243 0.000 0.651 96 V HN 0.195 nan 8.190 nan 0.000 0.449 97 L N -0.379 120.895 121.223 0.085 0.000 2.083 97 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 97 L C 2.641 179.466 176.870 -0.075 0.000 1.083 97 L CA 1.941 56.804 54.840 0.038 0.000 0.752 97 L CB -0.946 41.103 42.059 -0.016 0.000 0.899 97 L HN 0.483 nan 8.230 nan 0.000 0.433 98 H N -0.642 118.208 119.070 -0.367 0.000 2.423 98 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 98 H C 2.202 177.559 175.328 0.048 0.000 1.075 98 H CA 1.879 57.758 56.048 -0.281 0.000 1.342 98 H CB 0.137 29.711 29.762 -0.312 0.000 1.395 98 H HN 0.428 nan 8.280 nan 0.000 0.530 99 H N 0.356 119.428 119.070 0.004 0.000 2.357 99 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 99 H C 2.482 177.707 175.328 -0.172 0.000 1.082 99 H CA 1.745 57.729 56.048 -0.107 0.000 1.342 99 H CB -0.204 29.462 29.762 -0.160 0.000 1.389 99 H HN 0.286 nan 8.280 nan 0.000 0.511 100 I N -0.363 120.220 120.570 0.023 0.000 2.286 100 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 100 I C 2.013 178.204 176.117 0.124 0.000 1.115 100 I CA 1.427 62.775 61.300 0.080 0.000 1.392 100 I CB -0.293 37.852 38.000 0.242 0.000 1.065 100 I HN 0.367 nan 8.210 nan 0.000 0.418 101 Y N 0.471 120.773 120.300 0.003 0.000 2.184 101 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 101 Y C 2.744 178.627 175.900 -0.028 0.000 1.129 101 Y CA 1.730 59.859 58.100 0.048 0.000 1.144 101 Y CB -0.457 38.053 38.460 0.084 0.000 0.995 101 Y HN 0.079 nan 8.280 nan 0.000 0.513 102 S N 0.020 115.394 115.700 -0.545 0.000 2.336 102 S HA -0.031 4.439 4.470 -0.000 0.000 0.216 102 S C 2.161 176.469 174.600 -0.486 0.000 1.032 102 S CA 1.155 58.974 58.200 -0.634 0.000 0.973 102 S CB -0.919 61.954 63.200 -0.546 0.000 0.888 102 S HN 0.571 nan 8.310 nan 0.000 0.455 103 A N 0.119 122.606 122.820 -0.556 0.000 2.167 103 A HA 0.386 4.705 4.320 -0.000 0.000 0.214 103 A C 1.887 179.256 177.584 -0.357 0.000 1.151 103 A CA 0.622 52.318 52.037 -0.569 0.000 0.735 103 A CB -0.254 18.121 19.000 -1.042 0.000 0.802 103 A HN 0.571 nan 8.150 nan 0.000 0.467 104 L N -3.685 117.424 121.223 -0.191 0.000 2.641 104 L HA 0.150 4.489 4.340 -0.000 0.000 0.207 104 L C 2.261 179.384 176.870 0.422 0.000 1.049 104 L CA 0.521 55.478 54.840 0.194 0.000 0.866 104 L CB -0.467 41.673 42.059 0.135 0.000 1.264 104 L HN 0.405 nan 8.230 nan 0.000 0.483 105 Y N 0.986 121.392 120.300 0.176 0.000 2.153 105 Y HA -0.133 4.416 4.550 -0.000 0.000 0.289 105 Y C 2.284 178.071 175.900 -0.188 0.000 1.127 105 Y CA 1.745 59.840 58.100 -0.008 0.000 1.131 105 Y CB -0.307 38.159 38.460 0.010 0.000 0.995 105 Y HN -0.190 nan 8.280 nan 0.000 0.505 106 V N 0.577 120.260 119.914 -0.385 0.000 2.261 106 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 106 V C 2.287 178.101 176.094 -0.465 0.000 1.047 106 V CA 2.341 64.338 62.300 -0.505 0.000 1.015 106 V CB -0.755 30.782 31.823 -0.477 0.000 0.642 106 V HN 0.330 nan 8.190 nan 0.000 0.446 107 E N -0.271 119.638 120.200 -0.486 0.000 2.110 107 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 107 E C 1.509 177.639 176.600 -0.782 0.000 0.988 107 E CA 1.560 57.547 56.400 -0.688 0.000 0.804 107 E CB -0.070 29.073 29.700 -0.928 0.000 0.745 107 E HN 0.654 nan 8.360 nan 0.000 0.458 108 F N -1.806 118.074 119.950 -0.117 0.000 2.661 108 F HA 0.245 4.771 4.527 -0.000 0.000 0.306 108 F C 1.083 176.780 175.800 -0.172 0.000 1.094 108 F CA -0.204 57.757 58.000 -0.064 0.000 1.254 108 F CB 0.806 39.864 39.000 0.096 0.000 1.040 108 F HN -0.098 nan 8.300 nan 0.000 0.562 109 V N -2.116 117.637 119.914 -0.269 0.000 3.278 109 V HA 0.011 4.131 4.120 -0.000 0.000 0.215 109 V C 1.881 177.719 176.094 -0.427 0.000 1.287 109 V CA 0.498 62.536 62.300 -0.437 0.000 1.302 109 V CB -0.013 31.322 31.823 -0.813 0.000 1.228 109 V HN -0.073 nan 8.190 nan 0.000 0.523 110 V N 0.627 120.191 119.914 -0.583 0.000 2.343 110 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 110 V C 2.124 178.071 176.094 -0.245 0.000 1.051 110 V CA 2.005 64.072 62.300 -0.388 0.000 1.036 110 V CB -0.667 30.925 31.823 -0.385 0.000 0.654 110 V HN 0.485 nan 8.190 nan 0.000 0.451 111 K N 0.392 120.641 120.400 -0.252 0.000 2.525 111 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 111 K C 0.628 177.153 176.600 -0.124 0.000 1.029 111 K CA 0.004 56.183 56.287 -0.180 0.000 1.029 111 K CB -0.114 32.258 32.500 -0.213 0.000 0.814 111 K HN 0.281 nan 8.250 nan 0.000 0.503 112 N N 1.613 120.241 118.700 -0.120 0.000 2.816 112 N HA 0.085 4.825 4.740 -0.000 0.000 0.236 112 N C -1.901 173.569 175.510 -0.067 0.000 1.076 112 N CA -2.247 50.763 53.050 -0.067 0.000 0.902 112 N CB 1.126 39.590 38.487 -0.038 0.000 1.149 112 N HN -0.116 nan 8.380 nan 0.000 0.506 113 P HA -0.171 nan 4.420 nan 0.000 0.218 113 P C 0.977 178.257 177.300 -0.034 0.000 1.146 113 P CA 1.067 64.141 63.100 -0.043 0.000 0.820 113 P CB 0.408 32.088 31.700 -0.033 0.000 0.778 114 L N -1.645 119.561 121.223 -0.028 0.000 2.627 114 L HA 0.071 4.411 4.340 -0.000 0.000 0.233 114 L C 1.011 177.867 176.870 -0.023 0.000 1.144 114 L CA -0.080 54.748 54.840 -0.019 0.000 0.892 114 L CB -0.506 41.547 42.059 -0.010 0.000 1.039 114 L HN -0.043 nan 8.230 nan 0.000 0.442 115 C N 1.467 120.743 119.300 -0.040 0.000 2.206 115 C HA 0.386 4.846 4.460 -0.000 0.000 0.324 115 C C -1.838 173.122 174.990 -0.050 0.000 1.120 115 C CA -1.599 57.388 59.018 -0.052 0.000 1.546 115 C CB 0.241 27.927 27.740 -0.091 0.000 2.023 115 C HN 0.109 nan 8.230 nan 0.000 0.448 116 P HA 0.149 nan 4.420 nan 0.000 0.268 116 P C -0.529 176.766 177.300 -0.009 0.000 1.204 116 P CA -0.143 62.948 63.100 -0.015 0.000 0.768 116 P CB 0.406 32.104 31.700 -0.004 0.000 0.842 117 L N 2.481 123.704 121.223 0.001 0.000 2.375 117 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 117 L C 1.604 178.495 176.870 0.036 0.000 1.107 117 L CA 0.846 55.704 54.840 0.030 0.000 0.806 117 L CB -0.422 41.660 42.059 0.038 0.000 1.146 117 L HN 0.775 nan 8.230 nan 0.000 0.447 118 G N 1.582 110.412 108.800 0.051 0.000 2.132 118 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.234 118 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.234 118 G C 0.072 174.988 174.900 0.025 0.000 0.989 118 G CA -0.003 45.117 45.100 0.034 0.000 0.676 118 G HN 0.560 nan 8.290 nan 0.000 0.522 119 Q N -0.668 119.149 119.800 0.029 0.000 2.462 119 Q HA 0.541 4.880 4.340 -0.000 0.000 0.285 119 Q C -0.490 175.528 176.000 0.029 0.000 1.035 119 Q CA -0.845 54.973 55.803 0.025 0.000 0.799 119 Q CB 1.229 29.980 28.738 0.021 0.000 1.452 119 Q HN 0.124 nan 8.270 nan 0.000 0.404 120 T N 1.269 115.842 114.554 0.032 0.000 2.822 120 T HA 0.034 4.383 4.350 -0.000 0.000 0.288 120 T C 0.216 174.948 174.700 0.053 0.000 0.991 120 T CA -0.005 62.121 62.100 0.044 0.000 1.176 120 T CB -0.034 68.866 68.868 0.053 0.000 0.951 120 T HN 0.238 nan 8.240 nan 0.000 0.526 121 V N 5.272 125.226 119.914 0.067 0.000 2.540 121 V HA 0.003 4.123 4.120 -0.000 0.000 0.297 121 V C 1.318 177.471 176.094 0.099 0.000 1.024 121 V CA 0.282 62.604 62.300 0.037 0.000 1.105 121 V CB 0.962 32.742 31.823 -0.071 0.000 0.938 121 V HN 0.846 nan 8.190 nan 0.000 0.482 122 Q N 1.832 121.670 119.800 0.063 0.000 2.378 122 Q HA 0.095 4.435 4.340 -0.000 0.000 0.216 122 Q C 1.253 177.301 176.000 0.080 0.000 0.892 122 Q CA 0.114 55.960 55.803 0.073 0.000 0.931 122 Q CB 0.259 29.023 28.738 0.043 0.000 1.086 122 Q HN 0.713 nan 8.270 nan 0.000 0.528 123 S N 1.632 117.380 115.700 0.081 0.000 2.629 123 S HA -0.057 4.413 4.470 -0.000 0.000 0.302 123 S C 0.944 175.608 174.600 0.106 0.000 1.244 123 S CA -0.010 58.243 58.200 0.089 0.000 1.098 123 S CB 0.418 63.679 63.200 0.101 0.000 0.858 123 S HN 0.179 nan 8.310 nan 0.000 0.502 124 E N 4.124 124.352 120.200 0.046 0.000 2.153 124 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 124 E C 1.787 178.362 176.600 -0.041 0.000 0.988 124 E CA 1.001 57.408 56.400 0.011 0.000 0.811 124 E CB -0.068 29.629 29.700 -0.006 0.000 0.746 124 E HN 0.696 nan 8.360 nan 0.000 0.466 125 L N 0.206 121.391 121.223 -0.065 0.000 1.976 125 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 125 L C 2.377 179.077 176.870 -0.283 0.000 1.071 125 L CA 1.484 56.198 54.840 -0.210 0.000 0.746 125 L CB -0.351 41.570 42.059 -0.231 0.000 0.890 125 L HN 0.196 nan 8.230 nan 0.000 0.432 126 F N 1.050 120.852 119.950 -0.247 0.000 2.087 126 F HA -0.328 4.199 4.527 -0.000 0.000 0.299 126 F C 2.598 178.304 175.800 -0.156 0.000 1.100 126 F CA 1.944 59.852 58.000 -0.154 0.000 1.226 126 F CB -0.347 38.639 39.000 -0.022 0.000 0.983 126 F HN -0.029 nan 8.300 nan 0.000 0.479 127 R N -0.061 120.302 120.500 -0.228 0.000 2.081 127 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 127 R C 2.454 178.605 176.300 -0.248 0.000 1.131 127 R CA 1.605 57.535 56.100 -0.283 0.000 0.960 127 R CB -0.682 29.607 30.300 -0.017 0.000 0.856 127 R HN 0.268 nan 8.270 nan 0.000 0.436 128 S N 0.359 115.938 115.700 -0.203 0.000 2.348 128 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 128 S C 1.852 176.333 174.600 -0.200 0.000 1.033 128 S CA 1.139 59.237 58.200 -0.171 0.000 1.010 128 S CB -0.178 62.924 63.200 -0.163 0.000 0.891 128 S HN 0.139 nan 8.310 nan 0.000 0.442 129 R N 1.070 121.394 120.500 -0.292 0.000 2.091 129 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 129 R C 2.201 178.413 176.300 -0.147 0.000 1.136 129 R CA 0.956 56.907 56.100 -0.248 0.000 0.959 129 R CB -1.056 28.999 30.300 -0.408 0.000 0.856 129 R HN 0.371 nan 8.270 nan 0.000 0.437 130 L N 0.772 121.827 121.223 -0.280 0.000 1.970 130 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 130 L C 1.927 178.788 176.870 -0.014 0.000 1.071 130 L CA 2.184 56.905 54.840 -0.198 0.000 0.751 130 L CB -0.912 40.820 42.059 -0.544 0.000 0.889 130 L HN 0.282 nan 8.230 nan 0.000 0.432 131 D N -1.219 119.171 120.400 -0.015 0.000 2.116 131 D HA -0.259 4.381 4.640 -0.000 0.000 0.193 131 D C 2.182 178.434 176.300 -0.081 0.000 0.998 131 D CA 1.798 55.856 54.000 0.098 0.000 0.836 131 D CB 0.108 40.959 40.800 0.086 0.000 0.951 131 D HN 0.539 nan 8.370 nan 0.000 0.449 132 S N -0.808 114.834 115.700 -0.096 0.000 2.359 132 S HA -0.247 4.222 4.470 -0.000 0.000 0.224 132 S C 2.173 176.676 174.600 -0.161 0.000 1.035 132 S CA 1.273 59.392 58.200 -0.136 0.000 1.018 132 S CB -0.803 62.342 63.200 -0.091 0.000 0.876 132 S HN 0.457 nan 8.310 nan 0.000 0.448 133 Y N 2.231 122.424 120.300 -0.178 0.000 2.114 133 Y HA -0.079 4.471 4.550 -0.001 0.000 0.284 133 Y C 2.322 178.051 175.900 -0.285 0.000 1.143 133 Y CA 1.773 59.774 58.100 -0.166 0.000 1.135 133 Y CB -0.923 37.511 38.460 -0.043 0.000 0.980 133 Y HN 0.150 nan 8.280 nan 0.000 0.499 134 V N 1.140 120.710 119.914 -0.574 0.000 2.332 134 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 134 V C 2.375 177.809 176.094 -1.100 0.000 1.055 134 V CA 2.374 64.166 62.300 -0.846 0.000 1.038 134 V CB -0.650 30.697 31.823 -0.794 0.000 0.651 134 V HN 0.354 nan 8.190 nan 0.000 0.450 135 R N -0.249 119.535 120.500 -1.193 0.000 2.293 135 R HA -0.093 4.246 4.340 -0.000 0.000 0.219 135 R C 2.366 178.107 176.300 -0.931 0.000 1.091 135 R CA 1.245 56.369 56.100 -1.626 0.000 1.004 135 R CB -0.263 29.401 30.300 -1.059 0.000 0.865 135 R HN 0.458 nan 8.270 nan 0.000 0.469 136 S N 0.602 115.880 115.700 -0.704 0.000 2.421 136 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 136 S C 0.649 174.946 174.600 -0.505 0.000 1.035 136 S CA -0.049 57.858 58.200 -0.488 0.000 0.953 136 S CB 0.085 63.056 63.200 -0.382 0.000 0.810 136 S HN 0.160 nan 8.310 nan 0.000 0.497 137 L N 3.651 124.444 121.223 -0.716 0.000 2.693 137 L HA -0.041 4.299 4.340 -0.000 0.000 0.292 137 L C -1.035 175.463 176.870 -0.621 0.000 1.243 137 L CA -0.854 53.508 54.840 -0.796 0.000 0.903 137 L CB -0.161 41.170 42.059 -1.213 0.000 1.160 137 L HN 0.145 nan 8.230 nan 0.000 0.496 138 P HA -0.230 nan 4.420 nan 0.000 0.217 138 P C 0.811 178.031 177.300 -0.133 0.000 1.148 138 P CA 1.703 64.686 63.100 -0.196 0.000 0.828 138 P CB -0.092 31.580 31.700 -0.047 0.000 0.783 139 F N -3.880 116.034 119.950 -0.060 0.000 2.660 139 F HA 0.381 4.908 4.527 -0.000 0.000 0.297 139 F C 1.601 177.358 175.800 -0.072 0.000 1.132 139 F CA -1.306 56.656 58.000 -0.064 0.000 1.372 139 F CB -1.370 37.589 39.000 -0.069 0.000 1.003 139 F HN -0.271 nan 8.300 nan 0.000 0.524 140 F N 1.108 120.807 119.950 -0.418 0.000 2.113 140 F HA 0.086 4.613 4.527 -0.000 0.000 0.297 140 F C 1.691 177.406 175.800 -0.142 0.000 1.103 140 F CA 0.774 58.571 58.000 -0.338 0.000 1.248 140 F CB -0.614 38.121 39.000 -0.440 0.000 0.999 140 F HN 0.080 nan 8.300 nan 0.000 0.475 141 S N -0.523 115.034 115.700 -0.238 0.000 2.593 141 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 141 S C 1.012 175.387 174.600 -0.375 0.000 1.334 141 S CA -0.089 57.914 58.200 -0.329 0.000 1.015 141 S CB 1.219 64.366 63.200 -0.088 0.000 0.912 141 S HN 0.477 nan 8.310 nan 0.000 0.541 142 A N 2.737 125.287 122.820 -0.451 0.000 2.169 142 A HA 0.643 4.963 4.320 -0.000 0.000 0.210 142 A C 0.996 178.478 177.584 -0.170 0.000 1.168 142 A CA 0.939 52.769 52.037 -0.344 0.000 0.813 142 A CB -0.409 18.330 19.000 -0.434 0.000 0.861 142 A HN 1.344 nan 8.150 nan 0.000 0.481 143 R N 0.000 120.421 120.500 -0.131 0.000 2.786 143 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 143 R CA 0.000 nan 56.100 nan 0.000 0.921 143 R CB 0.000 nan 30.300 nan 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535