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 1ouw_1_D DATA FIRST_RESID 3 DATA SEQUENCE VPMDTISGPW GNNGGNFWSF RPVNKINQIV ISYGGGGNNP IALTFSSTKA DATA SEQUENCE DGSKDTITVG GGGPDSITGT EMVNIGTDEY LTGISGTFGI YLDNNVLRSI DATA SEQUENCE TFTTNLKAHG PYGQKVGTPF SSAXVVGNEI VGFLGRSGYY VDAIGTYNRH DATA SEQUENCE K 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.016 0.000 1.182 3 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 3 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 4 P HA 0.659 nan 4.420 nan 0.000 0.274 4 P C -0.966 176.322 177.300 -0.020 0.000 1.231 4 P CA -0.401 62.690 63.100 -0.015 0.000 0.790 4 P CB 0.951 32.643 31.700 -0.014 0.000 0.951 5 M N 0.454 120.046 119.600 -0.013 0.000 2.550 5 M HA 0.257 4.737 4.480 -0.001 0.000 0.292 5 M C -0.630 175.672 176.300 0.004 0.000 1.221 5 M CA -0.943 54.345 55.300 -0.020 0.000 0.873 5 M CB 2.089 34.685 32.600 -0.006 0.000 1.727 5 M HN 0.222 nan 8.290 nan 0.000 0.459 6 D N 1.752 122.149 120.400 -0.005 0.000 2.399 6 D HA 0.124 4.764 4.640 -0.001 0.000 0.241 6 D C -0.238 176.146 176.300 0.141 0.000 1.133 6 D CA 0.469 54.498 54.000 0.050 0.000 0.890 6 D CB 0.835 41.651 40.800 0.026 0.000 1.201 6 D HN 0.461 nan 8.370 nan 0.000 0.432 7 T N 2.012 116.626 114.554 0.100 0.000 2.888 7 T HA 0.184 4.533 4.350 -0.001 0.000 0.301 7 T C 0.785 175.519 174.700 0.056 0.000 1.001 7 T CA -0.070 62.073 62.100 0.071 0.000 1.147 7 T CB 0.149 69.045 68.868 0.048 0.000 0.931 7 T HN 0.137 nan 8.240 nan 0.000 0.541 8 I N 2.721 123.281 120.570 -0.017 0.000 2.396 8 I HA 0.242 4.412 4.170 -0.001 0.000 0.292 8 I C 0.546 176.560 176.117 -0.171 0.000 0.999 8 I CA -0.196 61.001 61.300 -0.172 0.000 1.310 8 I CB 1.271 39.141 38.000 -0.217 0.000 1.404 8 I HN 0.514 nan 8.210 nan 0.000 0.496 9 S N 3.529 119.091 115.700 -0.230 0.000 2.482 9 S HA 0.779 5.249 4.470 -0.001 0.000 0.303 9 S C 0.374 174.529 174.600 -0.742 0.000 1.091 9 S CA 0.034 58.085 58.200 -0.248 0.000 1.057 9 S CB 1.780 65.010 63.200 0.051 0.000 1.031 9 S HN 1.112 nan 8.310 nan 0.000 0.485 10 G N 4.266 112.447 108.800 -1.032 0.000 2.528 10 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.262 10 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.262 10 G C -2.960 171.471 174.900 -0.782 0.000 1.200 10 G CA -0.941 43.223 45.100 -1.561 0.000 0.951 10 G HN 0.599 nan 8.290 nan 0.000 0.566 11 P HA 0.288 nan 4.420 nan 0.000 0.269 11 P C -0.091 176.763 177.300 -0.743 0.000 1.215 11 P CA 0.038 62.736 63.100 -0.671 0.000 0.780 11 P CB 0.344 31.820 31.700 -0.373 0.000 0.898 12 W N 1.296 122.435 121.300 -0.268 0.000 2.449 12 W HA 0.528 5.188 4.660 -0.000 0.000 0.331 12 W C 0.896 177.007 176.519 -0.680 0.000 1.119 12 W CA 0.414 57.516 57.345 -0.406 0.000 1.240 12 W CB 1.196 30.324 29.460 -0.553 0.000 1.251 12 W HN 0.779 nan 8.180 nan 0.000 0.576 13 G N 2.256 110.620 108.800 -0.727 0.000 2.358 13 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.198 13 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.198 13 G C -1.154 173.375 174.900 -0.619 0.000 1.220 13 G CA -0.759 43.449 45.100 -1.487 0.000 1.187 13 G HN 0.505 nan 8.290 nan 0.000 0.544 14 N N -0.459 117.990 118.700 -0.418 0.000 2.577 14 N HA 0.521 5.261 4.740 -0.001 0.000 0.285 14 N C 0.283 175.747 175.510 -0.076 0.000 1.309 14 N CA -0.576 52.373 53.050 -0.168 0.000 0.798 14 N CB 1.308 39.751 38.487 -0.074 0.000 1.463 14 N HN 0.554 nan 8.380 nan 0.000 0.518 15 N N -0.954 117.725 118.700 -0.035 0.000 2.270 15 N HA 0.114 4.854 4.740 -0.001 0.000 0.198 15 N C 0.493 176.016 175.510 0.022 0.000 1.117 15 N CA -0.422 52.619 53.050 -0.015 0.000 0.845 15 N CB 0.626 39.097 38.487 -0.026 0.000 0.980 15 N HN 0.442 nan 8.380 nan 0.000 0.486 16 G N 0.221 109.049 108.800 0.046 0.000 2.653 16 G HA2 0.457 4.416 3.960 -0.001 0.000 0.265 16 G HA3 0.457 4.416 3.960 -0.001 0.000 0.265 16 G C 0.656 175.615 174.900 0.099 0.000 1.237 16 G CA 0.224 45.365 45.100 0.069 0.000 0.946 16 G HN 0.259 nan 8.290 nan 0.000 0.522 17 G N -0.504 108.355 108.800 0.099 0.000 2.697 17 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.240 17 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.240 17 G C -0.281 174.702 174.900 0.137 0.000 1.346 17 G CA -0.067 45.110 45.100 0.129 0.000 0.887 17 G HN 0.873 nan 8.290 nan 0.000 0.569 18 N N -0.617 118.190 118.700 0.179 0.000 2.405 18 N HA 0.538 5.277 4.740 -0.001 0.000 0.299 18 N C -0.229 175.448 175.510 0.278 0.000 1.075 18 N CA -0.482 52.689 53.050 0.201 0.000 0.884 18 N CB 1.556 40.149 38.487 0.177 0.000 1.194 18 N HN 0.486 nan 8.380 nan 0.000 0.491 19 F N 3.430 123.438 119.950 0.098 0.000 2.602 19 F HA 0.154 4.680 4.527 -0.000 0.000 0.367 19 F C 0.075 175.994 175.800 0.197 0.000 1.126 19 F CA -0.211 57.819 58.000 0.050 0.000 1.321 19 F CB 0.359 39.359 39.000 0.000 0.000 1.094 19 F HN 0.373 nan 8.300 nan 0.000 0.594 20 W N 4.311 125.179 121.300 -0.721 0.000 3.031 20 W HA 0.652 5.312 4.660 -0.001 0.000 0.337 20 W C -1.872 174.160 176.519 -0.812 0.000 1.187 20 W CA -1.259 55.735 57.345 -0.585 0.000 1.166 20 W CB 1.133 30.488 29.460 -0.175 0.000 1.437 20 W HN 0.634 nan 8.180 nan 0.000 0.551 21 S N 1.659 117.358 115.700 -0.001 0.000 2.543 21 S HA 0.714 5.183 4.470 -0.001 0.000 0.271 21 S C -2.326 172.554 174.600 0.467 0.000 1.148 21 S CA -0.373 57.907 58.200 0.133 0.000 0.914 21 S CB 1.440 64.679 63.200 0.065 0.000 1.096 21 S HN 0.504 nan 8.310 nan 0.000 0.471 22 F N 5.052 125.207 119.950 0.342 0.000 2.915 22 F HA 0.597 5.123 4.527 -0.001 0.000 0.350 22 F C -0.718 175.184 175.800 0.171 0.000 1.248 22 F CA -0.367 57.778 58.000 0.242 0.000 1.084 22 F CB 1.051 40.225 39.000 0.290 0.000 1.391 22 F HN 0.552 nan 8.300 nan 0.000 0.548 23 R N 7.501 127.791 120.500 -0.350 0.000 2.487 23 R HA 0.454 4.793 4.340 -0.001 0.000 0.288 23 R C -3.039 172.948 176.300 -0.522 0.000 1.394 23 R CA -1.844 53.997 56.100 -0.431 0.000 1.155 23 R CB 0.924 30.898 30.300 -0.543 0.000 1.156 23 R HN 0.417 nan 8.270 nan 0.000 0.553 24 P HA 0.101 nan 4.420 nan 0.000 0.278 24 P C 1.009 178.162 177.300 -0.245 0.000 1.258 24 P CA -0.505 62.314 63.100 -0.468 0.000 0.811 24 P CB 1.221 32.627 31.700 -0.490 0.000 1.063 25 V N -1.587 118.232 119.914 -0.159 0.000 2.667 25 V HA -0.013 4.106 4.120 -0.001 0.000 0.252 25 V C 0.739 176.787 176.094 -0.075 0.000 1.065 25 V CA 1.020 63.256 62.300 -0.107 0.000 1.083 25 V CB -0.996 30.782 31.823 -0.075 0.000 0.692 25 V HN 0.383 nan 8.190 nan 0.000 0.468 26 N N 0.665 119.331 118.700 -0.058 0.000 2.530 26 N HA 0.304 5.044 4.740 -0.001 0.000 0.283 26 N C -0.500 175.002 175.510 -0.014 0.000 1.238 26 N CA -0.676 52.359 53.050 -0.026 0.000 0.971 26 N CB 1.050 39.535 38.487 -0.003 0.000 1.195 26 N HN 0.309 nan 8.380 nan 0.000 0.583 27 K N 0.891 121.300 120.400 0.015 0.000 2.401 27 K HA 0.161 4.480 4.320 -0.001 0.000 0.278 27 K C -0.171 176.477 176.600 0.080 0.000 1.018 27 K CA -0.165 56.149 56.287 0.044 0.000 0.981 27 K CB 0.307 32.844 32.500 0.061 0.000 0.933 27 K HN 0.411 nan 8.250 nan 0.000 0.477 28 I N 5.201 125.841 120.570 0.117 0.000 2.494 28 I HA -0.081 4.089 4.170 -0.001 0.000 0.289 28 I C 1.119 177.324 176.117 0.147 0.000 1.106 28 I CA -0.032 61.381 61.300 0.189 0.000 1.369 28 I CB 0.248 38.426 38.000 0.297 0.000 1.410 28 I HN 0.725 nan 8.210 nan 0.000 0.523 29 N N 6.048 124.814 118.700 0.110 0.000 2.171 29 N HA 0.035 4.775 4.740 -0.001 0.000 0.212 29 N C -0.024 175.493 175.510 0.011 0.000 1.184 29 N CA -0.147 52.939 53.050 0.060 0.000 0.888 29 N CB 0.858 39.376 38.487 0.053 0.000 1.038 29 N HN 0.677 nan 8.380 nan 0.000 0.517 30 Q N 0.411 120.216 119.800 0.008 0.000 2.309 30 Q HA 0.565 4.904 4.340 -0.001 0.000 0.273 30 Q C -1.832 174.094 176.000 -0.124 0.000 1.040 30 Q CA -0.601 55.158 55.803 -0.074 0.000 0.834 30 Q CB 2.161 30.857 28.738 -0.071 0.000 1.345 30 Q HN 0.155 nan 8.270 nan 0.000 0.414 31 I N 2.874 123.285 120.570 -0.264 0.000 2.533 31 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 31 I C -0.926 174.909 176.117 -0.470 0.000 1.056 31 I CA -1.064 59.967 61.300 -0.448 0.000 1.057 31 I CB 2.264 39.845 38.000 -0.697 0.000 1.240 31 I HN 0.311 nan 8.210 nan 0.000 0.423 32 V N 6.680 126.291 119.914 -0.504 0.000 2.448 32 V HA 0.452 4.571 4.120 -0.001 0.000 0.295 32 V C -0.248 175.537 176.094 -0.516 0.000 1.025 32 V CA -0.524 61.506 62.300 -0.450 0.000 0.859 32 V CB 1.833 33.444 31.823 -0.352 0.000 0.988 32 V HN 0.417 nan 8.190 nan 0.000 0.431 33 I N 3.581 123.829 120.570 -0.538 0.000 2.315 33 I HA 0.397 4.567 4.170 -0.001 0.000 0.291 33 I C 0.509 176.226 176.117 -0.666 0.000 1.006 33 I CA 0.546 61.506 61.300 -0.566 0.000 1.265 33 I CB 1.560 39.209 38.000 -0.584 0.000 1.387 33 I HN 0.516 nan 8.210 nan 0.000 0.475 34 S N 5.322 120.701 115.700 -0.534 0.000 2.489 34 S HA 0.618 5.087 4.470 -0.001 0.000 0.291 34 S C -0.830 173.525 174.600 -0.408 0.000 1.151 34 S CA -0.482 57.456 58.200 -0.437 0.000 1.082 34 S CB 0.608 63.656 63.200 -0.253 0.000 1.019 34 S HN 0.264 nan 8.310 nan 0.000 0.492 35 Y N 0.610 120.866 120.300 -0.074 0.000 2.487 35 Y HA 0.747 5.296 4.550 -0.001 0.000 0.337 35 Y C 0.798 176.673 175.900 -0.042 0.000 1.076 35 Y CA -0.927 57.130 58.100 -0.072 0.000 1.115 35 Y CB 1.505 39.927 38.460 -0.064 0.000 1.235 35 Y HN 0.784 nan 8.280 nan 0.000 0.468 36 G N -1.118 107.766 108.800 0.140 0.000 2.658 36 G HA2 0.482 4.441 3.960 -0.001 0.000 0.292 36 G HA3 0.482 4.441 3.960 -0.001 0.000 0.292 36 G C 0.266 175.243 174.900 0.128 0.000 1.320 36 G CA -0.637 44.544 45.100 0.135 0.000 0.933 36 G HN 1.211 nan 8.290 nan 0.000 0.476 37 G N -1.394 107.501 108.800 0.159 0.000 2.143 37 G HA2 0.213 4.172 3.960 -0.001 0.000 0.249 37 G HA3 0.213 4.172 3.960 -0.001 0.000 0.249 37 G C 1.548 176.496 174.900 0.080 0.000 0.981 37 G CA 1.122 46.316 45.100 0.158 0.000 0.665 37 G HN 2.651 nan 8.290 nan 0.000 0.528 38 G N -1.738 107.094 108.800 0.053 0.000 2.166 38 G HA2 0.223 4.182 3.960 -0.001 0.000 0.260 38 G HA3 0.223 4.182 3.960 -0.001 0.000 0.260 38 G C 1.303 176.196 174.900 -0.012 0.000 0.986 38 G CA 1.268 46.381 45.100 0.022 0.000 0.683 38 G HN 2.263 nan 8.290 nan 0.000 0.527 39 G N -1.285 107.492 108.800 -0.038 0.000 3.022 39 G HA2 0.528 4.488 3.960 -0.001 0.000 0.284 39 G HA3 0.528 4.488 3.960 -0.001 0.000 0.284 39 G C -0.448 174.311 174.900 -0.235 0.000 1.375 39 G CA -0.580 44.454 45.100 -0.110 0.000 0.902 39 G HN 0.139 nan 8.290 nan 0.000 0.538 40 N N 1.781 120.256 118.700 -0.374 0.000 3.331 40 N HA 0.170 4.910 4.740 -0.001 0.000 0.303 40 N C -0.607 174.632 175.510 -0.453 0.000 1.326 40 N CA -0.163 52.415 53.050 -0.786 0.000 1.207 40 N CB -0.042 37.948 38.487 -0.829 0.000 1.477 40 N HN 0.289 nan 8.380 nan 0.000 0.541 41 N N 1.695 120.238 118.700 -0.262 0.000 2.462 41 N HA 0.236 4.976 4.740 -0.001 0.000 0.242 41 N C -2.659 172.803 175.510 -0.081 0.000 1.010 41 N CA -1.211 51.641 53.050 -0.329 0.000 0.939 41 N CB 1.377 39.396 38.487 -0.779 0.000 1.127 41 N HN 0.088 nan 8.380 nan 0.000 0.509 42 P HA 0.078 nan 4.420 nan 0.000 0.267 42 P C 0.811 178.089 177.300 -0.037 0.000 1.205 42 P CA 0.034 63.167 63.100 0.056 0.000 0.765 42 P CB 0.538 32.261 31.700 0.037 0.000 0.828 43 I N 0.340 120.920 120.570 0.016 0.000 4.456 43 I HA 0.628 4.798 4.170 -0.001 0.000 0.329 43 I C 0.286 176.455 176.117 0.087 0.000 1.313 43 I CA -0.185 61.219 61.300 0.174 0.000 1.205 43 I CB 0.648 38.824 38.000 0.293 0.000 1.179 43 I HN 0.166 nan 8.210 nan 0.000 0.419 44 A N 1.490 124.272 122.820 -0.062 0.000 2.594 44 A HA 0.839 5.159 4.320 -0.001 0.000 0.295 44 A C -1.552 175.868 177.584 -0.273 0.000 1.071 44 A CA -0.478 51.464 52.037 -0.158 0.000 0.685 44 A CB 1.604 20.496 19.000 -0.181 0.000 1.285 44 A HN 0.222 nan 8.150 nan 0.000 0.405 45 L N 0.858 121.852 121.223 -0.381 0.000 2.386 45 L HA 0.676 5.015 4.340 -0.001 0.000 0.271 45 L C -0.471 175.923 176.870 -0.794 0.000 0.993 45 L CA -0.522 53.949 54.840 -0.615 0.000 0.819 45 L CB 2.657 44.317 42.059 -0.665 0.000 1.294 45 L HN 0.718 nan 8.230 nan 0.000 0.414 46 T N 2.215 116.260 114.554 -0.847 0.000 2.792 46 T HA 0.621 4.971 4.350 -0.001 0.000 0.280 46 T C -0.815 173.363 174.700 -0.870 0.000 0.990 46 T CA -0.306 61.360 62.100 -0.723 0.000 0.960 46 T CB 0.660 69.255 68.868 -0.455 0.000 0.939 46 T HN 0.085 nan 8.240 nan 0.000 0.439 47 F N 2.266 121.997 119.950 -0.364 0.000 2.458 47 F HA 0.642 5.169 4.527 -0.001 0.000 0.336 47 F C 0.795 176.477 175.800 -0.196 0.000 1.114 47 F CA -0.842 57.023 58.000 -0.224 0.000 0.987 47 F CB 1.740 40.717 39.000 -0.038 0.000 1.130 47 F HN 0.533 nan 8.300 nan 0.000 0.458 48 S N 0.667 116.454 115.700 0.145 0.000 2.570 48 S HA 0.793 5.262 4.470 -0.001 0.000 0.286 48 S C -0.923 173.813 174.600 0.227 0.000 1.099 48 S CA -0.862 57.430 58.200 0.153 0.000 0.913 48 S CB 1.887 65.099 63.200 0.021 0.000 1.085 48 S HN 0.575 nan 8.310 nan 0.000 0.480 49 S N 1.627 117.467 115.700 0.233 0.000 2.672 49 S HA 0.649 5.119 4.470 -0.001 0.000 0.291 49 S C -0.230 174.432 174.600 0.104 0.000 1.145 49 S CA -0.425 57.873 58.200 0.163 0.000 1.013 49 S CB 0.809 64.104 63.200 0.159 0.000 1.017 49 S HN 1.152 nan 8.310 nan 0.000 0.487 50 T N 1.558 116.153 114.554 0.068 0.000 2.899 50 T HA 0.831 5.180 4.350 -0.001 0.000 0.284 50 T C 0.042 174.764 174.700 0.037 0.000 1.004 50 T CA -0.524 61.603 62.100 0.046 0.000 1.043 50 T CB 1.174 70.061 68.868 0.032 0.000 1.013 50 T HN 0.891 nan 8.240 nan 0.000 0.518 51 K N -0.153 120.264 120.400 0.028 0.000 2.395 51 K HA 0.890 5.209 4.320 -0.001 0.000 0.247 51 K C 1.224 177.834 176.600 0.016 0.000 0.973 51 K CA -0.517 55.782 56.287 0.020 0.000 0.828 51 K CB 0.891 33.402 32.500 0.018 0.000 1.272 51 K HN 1.019 nan 8.250 nan 0.000 0.439 52 A N 0.063 122.890 122.820 0.012 0.000 2.070 52 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 52 A C 1.719 179.308 177.584 0.009 0.000 1.159 52 A CA 2.099 54.142 52.037 0.010 0.000 0.656 52 A CB -0.435 18.570 19.000 0.008 0.000 0.800 52 A HN 0.908 nan 8.150 nan 0.000 0.453 53 D N -0.794 119.611 120.400 0.009 0.000 2.228 53 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 53 D C 1.629 177.934 176.300 0.009 0.000 0.988 53 D CA 1.853 55.857 54.000 0.008 0.000 0.864 53 D CB -0.254 40.552 40.800 0.009 0.000 0.928 53 D HN 0.622 nan 8.370 nan 0.000 0.469 54 G N -0.274 108.532 108.800 0.010 0.000 2.284 54 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.247 54 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.247 54 G C 0.547 175.454 174.900 0.012 0.000 1.012 54 G CA 0.939 46.045 45.100 0.010 0.000 0.618 54 G HN 0.697 nan 8.290 nan 0.000 0.521 55 S N -0.296 115.413 115.700 0.015 0.000 2.608 55 S HA 0.608 5.078 4.470 -0.001 0.000 0.261 55 S C -0.061 174.556 174.600 0.028 0.000 1.314 55 S CA 0.803 59.015 58.200 0.019 0.000 0.992 55 S CB 1.997 65.208 63.200 0.019 0.000 0.935 55 S HN 0.968 nan 8.310 nan 0.000 0.564 56 K N 0.362 120.785 120.400 0.037 0.000 2.589 56 K HA 0.244 4.563 4.320 -0.001 0.000 0.253 56 K C -2.110 174.540 176.600 0.083 0.000 0.974 56 K CA -0.514 55.806 56.287 0.055 0.000 0.835 56 K CB 1.222 33.744 32.500 0.036 0.000 1.272 56 K HN 0.678 nan 8.250 nan 0.000 0.444 57 D N 2.135 122.620 120.400 0.141 0.000 2.210 57 D HA 0.298 4.937 4.640 -0.001 0.000 0.249 57 D C -0.526 175.959 176.300 0.308 0.000 1.078 57 D CA 0.233 54.381 54.000 0.246 0.000 0.875 57 D CB 2.081 43.056 40.800 0.292 0.000 1.175 57 D HN 0.481 nan 8.370 nan 0.000 0.440 58 T N 1.133 115.793 114.554 0.176 0.000 2.885 58 T HA 0.616 4.965 4.350 -0.001 0.000 0.322 58 T C -1.516 172.923 174.700 -0.435 0.000 1.387 58 T CA -0.608 61.394 62.100 -0.164 0.000 1.041 58 T CB 1.101 69.909 68.868 -0.099 0.000 1.287 58 T HN 0.347 nan 8.240 nan 0.000 0.491 59 I N 1.932 122.077 120.570 -0.709 0.000 2.802 59 I HA 0.623 4.793 4.170 -0.001 0.000 0.298 59 I C -1.115 174.740 176.117 -0.437 0.000 1.176 59 I CA -0.436 60.543 61.300 -0.534 0.000 1.025 59 I CB 2.502 40.119 38.000 -0.638 0.000 1.243 59 I HN 0.630 nan 8.210 nan 0.000 0.424 60 T N 5.852 120.195 114.554 -0.352 0.000 2.824 60 T HA 0.596 4.945 4.350 -0.001 0.000 0.282 60 T C -0.987 173.480 174.700 -0.388 0.000 0.993 60 T CA -0.468 61.407 62.100 -0.375 0.000 0.967 60 T CB 1.623 70.319 68.868 -0.286 0.000 0.960 60 T HN 0.439 nan 8.240 nan 0.000 0.441 61 V N 0.175 119.787 119.914 -0.504 0.000 2.735 61 V HA 1.050 5.170 4.120 -0.001 0.000 0.310 61 V C 0.268 176.152 176.094 -0.349 0.000 1.061 61 V CA -0.062 61.896 62.300 -0.569 0.000 0.913 61 V CB 0.813 31.847 31.823 -1.314 0.000 1.005 61 V HN 1.361 nan 8.190 nan 0.000 0.428 62 G N 2.044 110.730 108.800 -0.189 0.000 2.760 62 G HA2 0.383 4.343 3.960 -0.001 0.000 0.246 62 G HA3 0.383 4.343 3.960 -0.001 0.000 0.246 62 G C 0.825 175.665 174.900 -0.099 0.000 1.359 62 G CA 0.207 45.266 45.100 -0.070 0.000 0.861 62 G HN 2.835 nan 8.290 nan 0.000 0.541 63 G N -1.844 106.914 108.800 -0.070 0.000 2.160 63 G HA2 0.157 4.116 3.960 -0.001 0.000 0.251 63 G HA3 0.157 4.116 3.960 -0.001 0.000 0.251 63 G C 1.739 176.539 174.900 -0.168 0.000 1.008 63 G CA 1.366 46.400 45.100 -0.111 0.000 0.724 63 G HN 2.405 nan 8.290 nan 0.000 0.514 64 G N -0.463 108.236 108.800 -0.169 0.000 2.920 64 G HA2 0.495 4.454 3.960 -0.001 0.000 0.208 64 G HA3 0.495 4.454 3.960 -0.001 0.000 0.208 64 G C 0.895 175.559 174.900 -0.393 0.000 1.159 64 G CA 1.052 46.060 45.100 -0.153 0.000 0.784 64 G HN 1.197 nan 8.290 nan 0.000 0.535 65 G N -0.106 108.186 108.800 -0.847 0.000 2.887 65 G HA2 0.548 4.508 3.960 -0.001 0.000 0.277 65 G HA3 0.548 4.508 3.960 -0.001 0.000 0.277 65 G C -1.199 173.339 174.900 -0.604 0.000 1.346 65 G CA -0.691 43.559 45.100 -1.416 0.000 1.058 65 G HN -0.044 nan 8.290 nan 0.000 0.535 66 P HA 0.108 nan 4.420 nan 0.000 0.241 66 P C -0.365 176.868 177.300 -0.111 0.000 1.191 66 P CA -0.016 62.971 63.100 -0.189 0.000 0.771 66 P CB 0.249 31.884 31.700 -0.108 0.000 0.929 67 D N 1.536 121.877 120.400 -0.099 0.000 2.531 67 D HA 0.017 4.657 4.640 -0.001 0.000 0.239 67 D C 0.773 177.080 176.300 0.010 0.000 1.144 67 D CA 0.626 54.639 54.000 0.022 0.000 0.869 67 D CB 0.632 41.523 40.800 0.151 0.000 1.160 67 D HN 0.205 nan 8.370 nan 0.000 0.484 68 S N 2.393 118.108 115.700 0.024 0.000 2.576 68 S HA 0.191 4.661 4.470 -0.001 0.000 0.276 68 S C 0.469 175.086 174.600 0.029 0.000 1.339 68 S CA -0.917 57.291 58.200 0.012 0.000 1.039 68 S CB 0.907 64.115 63.200 0.013 0.000 0.902 68 S HN 0.271 nan 8.310 nan 0.000 0.516 69 I N 3.507 124.080 120.570 0.006 0.000 2.363 69 I HA 0.119 4.289 4.170 -0.001 0.000 0.292 69 I C 1.508 177.638 176.117 0.022 0.000 1.075 69 I CA -0.028 61.277 61.300 0.007 0.000 1.333 69 I CB 0.143 38.122 38.000 -0.034 0.000 1.415 69 I HN 1.026 nan 8.210 nan 0.000 0.502 70 T N 1.574 116.161 114.554 0.055 0.000 3.069 70 T HA 0.418 4.767 4.350 -0.001 0.000 0.252 70 T C 0.683 175.429 174.700 0.075 0.000 1.053 70 T CA -0.124 62.009 62.100 0.056 0.000 0.964 70 T CB 0.476 69.380 68.868 0.060 0.000 1.005 70 T HN 0.751 nan 8.240 nan 0.000 0.532 71 G N 0.578 109.442 108.800 0.107 0.000 2.519 71 G HA2 0.507 4.467 3.960 -0.001 0.000 0.292 71 G HA3 0.507 4.467 3.960 -0.001 0.000 0.292 71 G C -1.132 173.817 174.900 0.083 0.000 1.507 71 G CA -0.261 44.926 45.100 0.144 0.000 0.806 71 G HN 0.582 nan 8.290 nan 0.000 0.523 72 T N -1.905 112.656 114.554 0.012 0.000 2.864 72 T HA 0.832 5.181 4.350 -0.001 0.000 0.299 72 T C -0.986 173.652 174.700 -0.102 0.000 1.166 72 T CA -0.818 61.173 62.100 -0.182 0.000 1.007 72 T CB 2.868 71.618 68.868 -0.197 0.000 1.219 72 T HN 0.541 nan 8.240 nan 0.000 0.506 73 E N 0.637 120.688 120.200 -0.248 0.000 2.317 73 E HA 0.521 4.870 4.350 -0.001 0.000 0.270 73 E C -1.302 175.110 176.600 -0.314 0.000 0.885 73 E CA -0.856 55.445 56.400 -0.166 0.000 0.760 73 E CB 2.919 32.596 29.700 -0.039 0.000 1.227 73 E HN 0.657 nan 8.360 nan 0.000 0.434 74 M N 2.592 122.067 119.600 -0.209 0.000 2.393 74 M HA 0.410 4.889 4.480 -0.001 0.000 0.316 74 M C -1.698 174.492 176.300 -0.184 0.000 1.087 74 M CA -0.875 54.289 55.300 -0.226 0.000 0.937 74 M CB 1.662 34.173 32.600 -0.148 0.000 1.668 74 M HN 0.267 nan 8.290 nan 0.000 0.438 75 V N 5.074 124.835 119.914 -0.255 0.000 2.370 75 V HA 0.453 4.573 4.120 -0.001 0.000 0.283 75 V C -0.475 175.486 176.094 -0.222 0.000 1.023 75 V CA -0.830 61.320 62.300 -0.250 0.000 0.857 75 V CB 1.467 33.075 31.823 -0.358 0.000 0.985 75 V HN 0.792 nan 8.190 nan 0.000 0.443 76 N N 5.260 123.863 118.700 -0.162 0.000 2.446 76 N HA 0.537 5.277 4.740 -0.001 0.000 0.265 76 N C -0.862 174.600 175.510 -0.079 0.000 0.975 76 N CA -0.327 52.666 53.050 -0.096 0.000 0.928 76 N CB 2.513 40.976 38.487 -0.041 0.000 1.160 76 N HN 0.539 nan 8.380 nan 0.000 0.495 77 I N 1.261 121.799 120.570 -0.054 0.000 2.331 77 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 77 I C 1.316 177.459 176.117 0.043 0.000 0.998 77 I CA -0.622 60.678 61.300 0.001 0.000 1.267 77 I CB 1.345 39.357 38.000 0.020 0.000 1.386 77 I HN 0.363 nan 8.210 nan 0.000 0.476 78 G N 3.358 112.197 108.800 0.066 0.000 2.588 78 G HA2 0.206 4.165 3.960 -0.001 0.000 0.281 78 G HA3 0.206 4.165 3.960 -0.001 0.000 0.281 78 G C 0.807 175.752 174.900 0.075 0.000 1.236 78 G CA -0.243 44.895 45.100 0.064 0.000 0.969 78 G HN 0.602 nan 8.290 nan 0.000 0.504 79 T N 0.197 114.790 114.554 0.065 0.000 2.665 79 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 79 T C 1.356 176.110 174.700 0.090 0.000 1.035 79 T CA 1.743 63.883 62.100 0.067 0.000 1.151 79 T CB -0.131 68.768 68.868 0.051 0.000 0.862 79 T HN 0.472 nan 8.240 nan 0.000 0.438 80 D N 0.854 121.313 120.400 0.097 0.000 2.328 80 D HA 0.121 4.760 4.640 -0.001 0.000 0.221 80 D C 0.544 176.955 176.300 0.185 0.000 1.072 80 D CA 0.119 54.198 54.000 0.132 0.000 0.850 80 D CB 0.288 41.148 40.800 0.100 0.000 0.922 80 D HN 0.530 nan 8.370 nan 0.000 0.516 81 E N 0.785 121.081 120.200 0.159 0.000 2.204 81 E HA 0.345 4.695 4.350 -0.001 0.000 0.276 81 E C -1.263 175.463 176.600 0.210 0.000 0.974 81 E CA -0.733 55.737 56.400 0.116 0.000 0.815 81 E CB 1.110 30.866 29.700 0.093 0.000 1.119 81 E HN -0.009 nan 8.360 nan 0.000 0.393 82 Y N 0.808 121.163 120.300 0.092 0.000 2.552 82 Y HA 0.392 4.941 4.550 -0.001 0.000 0.337 82 Y C -1.469 174.502 175.900 0.119 0.000 1.094 82 Y CA -1.318 56.836 58.100 0.090 0.000 1.028 82 Y CB 0.496 38.993 38.460 0.062 0.000 1.321 82 Y HN 0.329 nan 8.280 nan 0.000 0.456 83 L N 2.824 124.203 121.223 0.260 0.000 2.499 83 L HA 0.224 4.563 4.340 -0.001 0.000 0.273 83 L C 0.964 177.974 176.870 0.234 0.000 1.195 83 L CA 0.926 55.911 54.840 0.242 0.000 0.882 83 L CB 0.993 43.233 42.059 0.302 0.000 1.133 83 L HN 1.079 nan 8.230 nan 0.000 0.483 84 T N -1.825 112.826 114.554 0.161 0.000 2.964 84 T HA 0.373 4.723 4.350 -0.001 0.000 0.250 84 T C 0.506 175.292 174.700 0.143 0.000 0.982 84 T CA 0.250 62.435 62.100 0.142 0.000 0.959 84 T CB 0.747 69.647 68.868 0.054 0.000 1.141 84 T HN 0.680 nan 8.240 nan 0.000 0.494 85 G N 1.310 110.211 108.800 0.168 0.000 2.677 85 G HA2 0.659 4.618 3.960 -0.001 0.000 0.291 85 G HA3 0.659 4.618 3.960 -0.001 0.000 0.291 85 G C -1.723 173.300 174.900 0.204 0.000 1.435 85 G CA -1.012 44.183 45.100 0.159 0.000 0.826 85 G HN 0.722 nan 8.290 nan 0.000 0.491 86 I N -1.573 119.097 120.570 0.166 0.000 2.934 86 I HA 0.943 5.113 4.170 -0.001 0.000 0.306 86 I C -0.236 175.794 176.117 -0.145 0.000 1.110 86 I CA -1.057 60.295 61.300 0.088 0.000 1.019 86 I CB 2.552 40.730 38.000 0.296 0.000 1.227 86 I HN 0.773 nan 8.210 nan 0.000 0.434 87 S N 1.856 117.339 115.700 -0.362 0.000 2.625 87 S HA 1.032 5.501 4.470 -0.001 0.000 0.271 87 S C -0.471 173.482 174.600 -1.078 0.000 1.161 87 S CA -0.169 57.535 58.200 -0.827 0.000 0.820 87 S CB 1.564 64.449 63.200 -0.525 0.000 1.137 87 S HN 1.690 nan 8.310 nan 0.000 0.470 88 G N 0.051 107.928 108.800 -1.538 0.000 2.335 88 G HA2 0.614 4.574 3.960 -0.001 0.000 0.291 88 G HA3 0.614 4.574 3.960 -0.001 0.000 0.291 88 G C -0.964 173.622 174.900 -0.524 0.000 1.261 88 G CA 0.116 44.709 45.100 -0.844 0.000 0.871 88 G HN 1.805 nan 8.290 nan 0.000 0.491 89 T N -2.252 112.239 114.554 -0.105 0.000 2.883 89 T HA 0.781 5.130 4.350 -0.001 0.000 0.301 89 T C -1.439 173.255 174.700 -0.012 0.000 1.158 89 T CA -0.683 61.467 62.100 0.083 0.000 1.007 89 T CB 2.166 71.038 68.868 0.007 0.000 1.186 89 T HN 0.563 nan 8.240 nan 0.000 0.499 90 F N -0.067 120.014 119.950 0.220 0.000 2.538 90 F HA 0.889 5.415 4.527 -0.000 0.000 0.325 90 F C 0.934 176.806 175.800 0.119 0.000 1.066 90 F CA 0.027 58.130 58.000 0.171 0.000 0.946 90 F CB 2.630 41.729 39.000 0.166 0.000 1.199 90 F HN 1.236 nan 8.300 nan 0.000 0.473 91 G N 1.373 110.339 108.800 0.276 0.000 2.349 91 G HA2 0.371 4.331 3.960 -0.001 0.000 0.294 91 G HA3 0.371 4.331 3.960 -0.001 0.000 0.294 91 G C -2.030 172.971 174.900 0.168 0.000 1.380 91 G CA -1.001 44.208 45.100 0.182 0.000 0.811 91 G HN 0.327 nan 8.290 nan 0.000 0.519 92 I N 0.783 121.432 120.570 0.131 0.000 2.533 92 I HA 0.306 4.476 4.170 -0.001 0.000 0.284 92 I C -0.578 175.628 176.117 0.149 0.000 1.109 92 I CA -0.233 61.140 61.300 0.121 0.000 1.412 92 I CB 0.537 38.585 38.000 0.079 0.000 1.396 92 I HN 0.489 nan 8.210 nan 0.000 0.543 93 Y N 6.573 126.850 120.300 -0.038 0.000 2.354 93 Y HA 0.400 4.950 4.550 -0.001 0.000 0.330 93 Y C 0.232 176.051 175.900 -0.134 0.000 1.011 93 Y CA -1.131 56.889 58.100 -0.133 0.000 1.099 93 Y CB 1.192 39.492 38.460 -0.266 0.000 1.179 93 Y HN 0.465 nan 8.280 nan 0.000 0.442 94 L N 7.239 128.111 121.223 -0.585 0.000 3.854 94 L HA -0.374 3.966 4.340 -0.001 0.000 0.460 94 L C -0.231 176.579 176.870 -0.100 0.000 1.228 94 L CA 1.216 55.820 54.840 -0.394 0.000 0.760 94 L CB -1.019 40.715 42.059 -0.541 0.000 1.597 94 L HN 0.870 nan 8.230 nan 0.000 0.852 95 D N -1.615 118.757 120.400 -0.047 0.000 2.911 95 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 95 D C 0.300 176.635 176.300 0.059 0.000 1.041 95 D CA 1.442 55.449 54.000 0.012 0.000 1.013 95 D CB -0.608 40.198 40.800 0.009 0.000 1.093 95 D HN 0.702 nan 8.370 nan 0.000 0.431 96 N N 0.613 119.375 118.700 0.103 0.000 2.284 96 N HA 0.190 4.930 4.740 -0.001 0.000 0.300 96 N C -0.723 174.898 175.510 0.185 0.000 1.047 96 N CA -0.543 52.609 53.050 0.170 0.000 0.821 96 N CB 1.387 40.059 38.487 0.307 0.000 1.337 96 N HN -0.072 nan 8.380 nan 0.000 0.482 97 N N 2.225 121.034 118.700 0.182 0.000 2.439 97 N HA 0.240 4.980 4.740 -0.001 0.000 0.243 97 N C -0.674 175.025 175.510 0.315 0.000 1.088 97 N CA -0.145 53.032 53.050 0.212 0.000 0.940 97 N CB 0.244 38.825 38.487 0.157 0.000 1.180 97 N HN 0.387 nan 8.380 nan 0.000 0.505 98 V N 0.931 121.070 119.914 0.375 0.000 3.165 98 V HA 0.567 4.687 4.120 -0.001 0.000 0.309 98 V C -0.223 176.035 176.094 0.274 0.000 1.267 98 V CA -1.310 61.259 62.300 0.448 0.000 1.067 98 V CB 1.269 33.318 31.823 0.377 0.000 1.082 98 V HN 0.271 nan 8.190 nan 0.000 0.451 99 L N 2.146 123.383 121.223 0.023 0.000 2.499 99 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 99 L C 1.239 177.986 176.870 -0.207 0.000 1.195 99 L CA 0.687 55.243 54.840 -0.473 0.000 0.882 99 L CB 0.326 42.221 42.059 -0.273 0.000 1.133 99 L HN 0.734 nan 8.230 nan 0.000 0.483 100 R N 1.982 122.352 120.500 -0.217 0.000 2.221 100 R HA 0.294 4.633 4.340 -0.001 0.000 0.195 100 R C -0.017 176.231 176.300 -0.087 0.000 0.956 100 R CA 0.759 56.788 56.100 -0.118 0.000 1.064 100 R CB -0.078 30.183 30.300 -0.065 0.000 1.049 100 R HN 0.766 nan 8.270 nan 0.000 0.534 101 S N -0.415 115.227 115.700 -0.097 0.000 2.556 101 S HA 0.704 5.173 4.470 -0.001 0.000 0.271 101 S C -0.703 173.846 174.600 -0.084 0.000 1.135 101 S CA -0.814 57.350 58.200 -0.061 0.000 0.858 101 S CB 2.311 65.459 63.200 -0.086 0.000 1.114 101 S HN 0.126 nan 8.310 nan 0.000 0.468 102 I N 0.763 121.300 120.570 -0.056 0.000 2.841 102 I HA 0.619 4.788 4.170 -0.001 0.000 0.298 102 I C -1.645 174.373 176.117 -0.165 0.000 1.304 102 I CA -0.090 61.119 61.300 -0.152 0.000 1.019 102 I CB 2.327 40.241 38.000 -0.143 0.000 1.282 102 I HN 0.843 nan 8.210 nan 0.000 0.432 103 T N 6.393 120.763 114.554 -0.306 0.000 2.848 103 T HA 0.559 4.908 4.350 -0.001 0.000 0.285 103 T C -1.127 173.418 174.700 -0.258 0.000 0.995 103 T CA -0.146 61.839 62.100 -0.191 0.000 0.970 103 T CB 0.854 69.619 68.868 -0.172 0.000 0.976 103 T HN 0.221 nan 8.240 nan 0.000 0.441 104 F N 2.124 122.227 119.950 0.255 0.000 2.361 104 F HA 0.395 4.922 4.527 -0.001 0.000 0.364 104 F C 1.009 176.968 175.800 0.265 0.000 1.117 104 F CA -0.731 57.441 58.000 0.287 0.000 1.071 104 F CB 1.221 40.411 39.000 0.316 0.000 1.188 104 F HN 0.349 nan 8.300 nan 0.000 0.464 105 T N 2.013 116.754 114.554 0.311 0.000 2.837 105 T HA 0.520 4.869 4.350 -0.001 0.000 0.285 105 T C 0.343 175.159 174.700 0.193 0.000 0.984 105 T CA -0.588 61.628 62.100 0.193 0.000 1.049 105 T CB 1.158 70.073 68.868 0.079 0.000 0.947 105 T HN 0.671 nan 8.240 nan 0.000 0.472 106 T N -0.380 114.252 114.554 0.131 0.000 2.905 106 T HA 0.341 4.691 4.350 -0.001 0.000 0.283 106 T C 1.475 176.094 174.700 -0.135 0.000 1.031 106 T CA -0.932 61.173 62.100 0.007 0.000 1.002 106 T CB 0.878 69.792 68.868 0.076 0.000 1.200 106 T HN 0.430 nan 8.240 nan 0.000 0.560 107 N N 0.160 118.643 118.700 -0.362 0.000 2.272 107 N HA -0.117 4.623 4.740 -0.001 0.000 0.185 107 N C 1.590 177.009 175.510 -0.152 0.000 1.014 107 N CA 1.047 53.904 53.050 -0.321 0.000 0.870 107 N CB -0.730 37.438 38.487 -0.532 0.000 0.975 107 N HN 0.491 nan 8.380 nan 0.000 0.433 108 L N 0.132 121.289 121.223 -0.110 0.000 2.068 108 L HA 0.126 4.466 4.340 -0.001 0.000 0.204 108 L C 0.709 177.533 176.870 -0.076 0.000 1.076 108 L CA 1.328 56.133 54.840 -0.059 0.000 0.753 108 L CB -0.236 41.816 42.059 -0.012 0.000 0.910 108 L HN 0.470 nan 8.230 nan 0.000 0.439 109 K N -1.937 118.401 120.400 -0.102 0.000 2.672 109 K HA 0.613 4.933 4.320 -0.001 0.000 0.295 109 K C -1.445 175.048 176.600 -0.178 0.000 1.042 109 K CA -0.416 55.773 56.287 -0.164 0.000 0.869 109 K CB 0.747 33.099 32.500 -0.245 0.000 1.541 109 K HN -0.097 nan 8.250 nan 0.000 0.396 110 A N 1.373 124.093 122.820 -0.167 0.000 2.328 110 A HA 0.422 4.741 4.320 -0.001 0.000 0.284 110 A C -1.200 176.271 177.584 -0.187 0.000 1.160 110 A CA -0.360 51.616 52.037 -0.103 0.000 0.818 110 A CB -0.376 18.573 19.000 -0.085 0.000 1.087 110 A HN 0.633 nan 8.150 nan 0.000 0.504 111 H N 0.769 119.900 119.070 0.102 0.000 2.541 111 H HA 0.594 5.149 4.556 -0.001 0.000 0.316 111 H C 0.794 176.130 175.328 0.013 0.000 1.043 111 H CA 1.083 57.224 56.048 0.155 0.000 1.232 111 H CB 1.329 31.298 29.762 0.344 0.000 1.406 111 H HN 1.313 nan 8.280 nan 0.000 0.469 112 G N 3.110 111.710 108.800 -0.333 0.000 2.293 112 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.282 112 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.282 112 G C -2.631 171.994 174.900 -0.459 0.000 1.299 112 G CA -1.179 43.382 45.100 -0.898 0.000 1.018 112 G HN 0.566 nan 8.290 nan 0.000 0.478 113 P HA 0.529 nan 4.420 nan 0.000 0.278 113 P C -1.471 175.571 177.300 -0.431 0.000 1.238 113 P CA -0.069 62.813 63.100 -0.363 0.000 0.794 113 P CB 0.496 32.073 31.700 -0.204 0.000 0.955 114 Y N 0.737 121.067 120.300 0.050 0.000 2.331 114 Y HA 0.550 5.100 4.550 -0.001 0.000 0.338 114 Y C 1.360 177.330 175.900 0.116 0.000 0.976 114 Y CA 0.465 58.652 58.100 0.146 0.000 1.137 114 Y CB 1.666 40.245 38.460 0.197 0.000 1.172 114 Y HN 0.897 nan 8.280 nan 0.000 0.478 115 G N 2.253 111.167 108.800 0.190 0.000 2.378 115 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.198 115 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.198 115 G C -1.547 173.304 174.900 -0.083 0.000 1.223 115 G CA -1.104 44.018 45.100 0.036 0.000 1.088 115 G HN 0.368 nan 8.290 nan 0.000 0.530 116 Q N 0.638 120.386 119.800 -0.086 0.000 2.325 116 Q HA 0.388 4.727 4.340 -0.001 0.000 0.262 116 Q C -0.264 175.694 176.000 -0.070 0.000 0.968 116 Q CA -0.447 55.303 55.803 -0.089 0.000 0.877 116 Q CB 1.659 30.344 28.738 -0.088 0.000 1.253 116 Q HN 0.534 nan 8.270 nan 0.000 0.448 117 K N 2.201 122.559 120.400 -0.069 0.000 2.480 117 K HA 0.206 4.525 4.320 -0.001 0.000 0.241 117 K C 0.030 176.603 176.600 -0.046 0.000 1.261 117 K CA -0.039 56.209 56.287 -0.066 0.000 1.193 117 K CB -0.291 32.165 32.500 -0.072 0.000 1.598 117 K HN 0.409 nan 8.250 nan 0.000 0.278 118 V N -2.908 116.986 119.914 -0.034 0.000 3.114 118 V HA 0.918 5.038 4.120 -0.001 0.000 0.308 118 V C 0.074 176.175 176.094 0.011 0.000 1.168 118 V CA -0.251 62.043 62.300 -0.010 0.000 1.015 118 V CB 1.632 33.454 31.823 -0.003 0.000 1.050 118 V HN 0.677 nan 8.190 nan 0.000 0.433 119 G N 1.701 110.520 108.800 0.033 0.000 2.428 119 G HA2 0.120 4.080 3.960 -0.001 0.000 0.202 119 G HA3 0.120 4.080 3.960 -0.001 0.000 0.202 119 G C -0.319 174.633 174.900 0.087 0.000 1.247 119 G CA -0.248 44.896 45.100 0.072 0.000 1.020 119 G HN 1.484 nan 8.290 nan 0.000 0.529 120 T N 4.274 118.917 114.554 0.148 0.000 2.744 120 T HA 0.634 4.983 4.350 -0.001 0.000 0.291 120 T C -2.048 172.779 174.700 0.212 0.000 0.957 120 T CA -0.349 61.848 62.100 0.161 0.000 1.002 120 T CB 1.809 70.787 68.868 0.183 0.000 0.919 120 T HN 0.592 nan 8.240 nan 0.000 0.468 121 P HA 0.495 nan 4.420 nan 0.000 0.279 121 P C -1.075 176.322 177.300 0.161 0.000 1.252 121 P CA -0.610 62.534 63.100 0.072 0.000 0.811 121 P CB 0.708 32.389 31.700 -0.032 0.000 1.035 122 F N -1.759 118.161 119.950 -0.050 0.000 2.613 122 F HA 0.809 5.336 4.527 -0.000 0.000 0.314 122 F C -1.065 174.501 175.800 -0.390 0.000 1.075 122 F CA -1.126 56.734 58.000 -0.234 0.000 0.945 122 F CB 1.659 40.518 39.000 -0.235 0.000 1.310 122 F HN 0.340 nan 8.300 nan 0.000 0.467 123 S N 1.156 116.558 115.700 -0.497 0.000 2.543 123 S HA 0.568 5.038 4.470 -0.001 0.000 0.273 123 S C -0.987 173.293 174.600 -0.533 0.000 1.152 123 S CA -0.321 57.568 58.200 -0.518 0.000 0.910 123 S CB 1.184 64.198 63.200 -0.310 0.000 1.105 123 S HN 1.351 nan 8.310 nan 0.000 0.465 124 S N 3.513 118.939 115.700 -0.457 0.000 2.593 124 S HA 0.759 5.228 4.470 -0.001 0.000 0.269 124 S C 0.695 175.302 174.600 0.012 0.000 1.334 124 S CA -0.171 57.965 58.200 -0.107 0.000 1.015 124 S CB 0.935 64.209 63.200 0.124 0.000 0.912 124 S HN 1.234 nan 8.310 nan 0.000 0.541 128 V N 3.406 123.329 119.914 0.015 0.000 2.557 128 V HA 0.528 4.648 4.120 -0.001 0.000 0.301 128 V C 1.840 177.874 176.094 -0.100 0.000 1.026 128 V CA 1.371 63.668 62.300 -0.005 0.000 1.137 128 V CB 0.524 32.364 31.823 0.029 0.000 0.917 128 V HN 2.952 nan 8.190 nan 0.000 0.484 129 G N 3.300 112.020 108.800 -0.133 0.000 2.143 129 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 129 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 129 G C 0.335 175.015 174.900 -0.366 0.000 0.991 129 G CA 0.471 45.368 45.100 -0.339 0.000 0.689 129 G HN 1.524 nan 8.290 nan 0.000 0.522 130 N N 0.517 119.140 118.700 -0.129 0.000 2.530 130 N HA 0.463 5.203 4.740 -0.001 0.000 0.273 130 N C -0.157 175.401 175.510 0.079 0.000 1.173 130 N CA 0.180 53.211 53.050 -0.032 0.000 0.967 130 N CB 0.590 39.096 38.487 0.031 0.000 1.109 130 N HN 0.475 nan 8.380 nan 0.000 0.453 131 E N 3.171 123.409 120.200 0.064 0.000 2.234 131 E HA 0.314 4.663 4.350 -0.001 0.000 0.266 131 E C -0.833 175.819 176.600 0.087 0.000 0.877 131 E CA -0.659 55.821 56.400 0.133 0.000 0.758 131 E CB 0.958 30.657 29.700 -0.003 0.000 1.170 131 E HN 0.538 nan 8.360 nan 0.000 0.415 132 I N 5.016 125.650 120.570 0.106 0.000 2.452 132 I HA 0.027 4.196 4.170 -0.001 0.000 0.287 132 I C 1.024 177.119 176.117 -0.037 0.000 1.079 132 I CA -0.091 61.208 61.300 -0.001 0.000 1.387 132 I CB 1.008 38.986 38.000 -0.036 0.000 1.404 132 I HN 0.505 nan 8.210 nan 0.000 0.522 133 V N 2.481 122.349 119.914 -0.076 0.000 3.477 133 V HA 0.648 4.768 4.120 -0.001 0.000 0.297 133 V C 0.517 176.541 176.094 -0.117 0.000 1.433 133 V CA 0.189 62.447 62.300 -0.071 0.000 1.052 133 V CB -0.132 31.660 31.823 -0.052 0.000 0.895 133 V HN 0.851 nan 8.190 nan 0.000 0.438 134 G N -0.450 108.235 108.800 -0.193 0.000 2.451 134 G HA2 0.600 4.559 3.960 -0.001 0.000 0.292 134 G HA3 0.600 4.559 3.960 -0.001 0.000 0.292 134 G C -1.986 172.701 174.900 -0.355 0.000 1.427 134 G CA -0.636 44.395 45.100 -0.114 0.000 0.792 134 G HN 0.051 nan 8.290 nan 0.000 0.498 135 F N -0.395 119.664 119.950 0.183 0.000 2.603 135 F HA 0.856 5.383 4.527 -0.001 0.000 0.317 135 F C 0.321 176.130 175.800 0.015 0.000 1.066 135 F CA -0.796 57.237 58.000 0.056 0.000 0.941 135 F CB 2.430 41.388 39.000 -0.071 0.000 1.291 135 F HN 0.613 nan 8.300 nan 0.000 0.472 136 L N -0.347 120.708 121.223 -0.279 0.000 2.491 136 L HA 1.146 5.486 4.340 -0.001 0.000 0.254 136 L C -0.489 175.521 176.870 -1.433 0.000 1.048 136 L CA -0.686 53.620 54.840 -0.891 0.000 0.855 136 L CB 2.107 43.852 42.059 -0.524 0.000 1.466 136 L HN 0.831 nan 8.230 nan 0.000 0.409 137 G N 0.179 107.913 108.800 -1.777 0.000 2.399 137 G HA2 0.408 4.367 3.960 -0.001 0.000 0.256 137 G HA3 0.408 4.367 3.960 -0.001 0.000 0.256 137 G C -1.917 172.448 174.900 -0.891 0.000 1.236 137 G CA -0.977 43.457 45.100 -1.110 0.000 0.914 137 G HN 0.719 nan 8.290 nan 0.000 0.482 138 R N -0.604 119.788 120.500 -0.180 0.000 2.771 138 R HA 0.794 5.134 4.340 -0.001 0.000 0.274 138 R C -0.871 175.752 176.300 0.538 0.000 0.987 138 R CA -0.325 55.890 56.100 0.191 0.000 0.908 138 R CB 2.238 32.628 30.300 0.149 0.000 1.213 138 R HN 1.127 nan 8.270 nan 0.000 0.468 139 S N -0.618 115.372 115.700 0.482 0.000 2.565 139 S HA 0.815 5.285 4.470 -0.001 0.000 0.269 139 S C -0.494 174.232 174.600 0.210 0.000 1.153 139 S CA -0.269 58.136 58.200 0.343 0.000 0.835 139 S CB 2.282 65.623 63.200 0.234 0.000 1.122 139 S HN 0.780 nan 8.310 nan 0.000 0.462 140 G N -0.000 108.889 108.800 0.149 0.000 3.495 140 G HA2 0.377 4.336 3.960 -0.001 0.000 0.178 140 G HA3 0.377 4.336 3.960 -0.001 0.000 0.178 140 G C -0.224 174.739 174.900 0.104 0.000 1.262 140 G CA -0.244 44.923 45.100 0.112 0.000 1.096 140 G HN 0.553 nan 8.290 nan 0.000 0.727 141 Y N 0.407 120.526 120.300 -0.302 0.000 2.274 141 Y HA 0.177 4.726 4.550 -0.001 0.000 0.290 141 Y C 1.014 176.501 175.900 -0.689 0.000 1.145 141 Y CA 0.294 58.015 58.100 -0.631 0.000 1.203 141 Y CB -0.406 37.404 38.460 -1.084 0.000 0.984 141 Y HN 0.253 nan 8.280 nan 0.000 0.533 142 Y N -3.304 117.159 120.300 0.272 0.000 2.944 142 Y HA 0.561 5.111 4.550 -0.001 0.000 0.312 142 Y C -0.475 175.537 175.900 0.186 0.000 1.417 142 Y CA -2.418 55.804 58.100 0.204 0.000 1.105 142 Y CB 0.274 38.890 38.460 0.259 0.000 1.364 142 Y HN -0.554 nan 8.280 nan 0.000 0.540 143 V N 1.466 121.601 119.914 0.369 0.000 2.294 143 V HA 0.183 4.302 4.120 -0.001 0.000 0.272 143 V C -0.720 175.643 176.094 0.447 0.000 1.027 143 V CA -0.498 62.012 62.300 0.350 0.000 0.823 143 V CB 0.572 32.564 31.823 0.280 0.000 1.030 143 V HN 0.733 nan 8.190 nan 0.000 0.457 144 D N 3.235 123.892 120.400 0.428 0.000 2.234 144 D HA 0.317 4.956 4.640 -0.001 0.000 0.205 144 D C 0.761 177.276 176.300 0.358 0.000 0.962 144 D CA 1.266 55.496 54.000 0.384 0.000 0.855 144 D CB 0.346 41.294 40.800 0.248 0.000 0.951 144 D HN 0.701 nan 8.370 nan 0.000 0.500 145 A N -0.140 122.903 122.820 0.371 0.000 2.605 145 A HA 0.671 4.990 4.320 -0.001 0.000 0.294 145 A C -1.801 175.952 177.584 0.283 0.000 1.062 145 A CA -0.605 51.543 52.037 0.185 0.000 0.682 145 A CB 1.165 20.134 19.000 -0.051 0.000 1.278 145 A HN 0.083 nan 8.150 nan 0.000 0.410 146 I N 0.629 121.333 120.570 0.222 0.000 2.692 146 I HA 0.720 4.890 4.170 -0.001 0.000 0.293 146 I C -0.026 176.165 176.117 0.124 0.000 1.200 146 I CA -0.079 61.361 61.300 0.234 0.000 1.036 146 I CB 2.165 40.467 38.000 0.503 0.000 1.258 146 I HN 1.119 nan 8.210 nan 0.000 0.421 147 G N 3.162 111.952 108.800 -0.016 0.000 2.866 147 G HA2 0.754 4.713 3.960 -0.001 0.000 0.289 147 G HA3 0.754 4.713 3.960 -0.001 0.000 0.289 147 G C -1.237 173.658 174.900 -0.008 0.000 1.396 147 G CA -0.350 44.650 45.100 -0.166 0.000 0.848 147 G HN 0.602 nan 8.290 nan 0.000 0.515 148 T N -2.526 111.937 114.554 -0.151 0.000 2.907 148 T HA 0.669 5.018 4.350 -0.001 0.000 0.292 148 T C -1.410 173.058 174.700 -0.386 0.000 1.043 148 T CA -0.644 61.337 62.100 -0.198 0.000 1.003 148 T CB 1.788 70.659 68.868 0.005 0.000 1.084 148 T HN 0.345 nan 8.240 nan 0.000 0.483 149 Y N 1.036 121.234 120.300 -0.170 0.000 2.334 149 Y HA 0.573 5.123 4.550 -0.001 0.000 0.328 149 Y C 0.853 176.688 175.900 -0.108 0.000 1.130 149 Y CA -0.796 57.231 58.100 -0.122 0.000 1.163 149 Y CB 1.403 39.788 38.460 -0.125 0.000 1.207 149 Y HN 0.616 nan 8.280 nan 0.000 0.471 150 N N 2.608 121.369 118.700 0.102 0.000 2.242 150 N HA 0.568 5.307 4.740 -0.001 0.000 0.292 150 N C -1.438 174.107 175.510 0.057 0.000 1.125 150 N CA -0.955 52.131 53.050 0.059 0.000 0.783 150 N CB 3.113 41.635 38.487 0.059 0.000 1.558 150 N HN 0.596 nan 8.380 nan 0.000 0.472 151 R N 0.280 120.807 120.500 0.045 0.000 2.643 151 R HA 0.186 4.525 4.340 -0.001 0.000 0.269 151 R C -1.191 175.148 176.300 0.065 0.000 1.037 151 R CA -0.597 55.534 56.100 0.051 0.000 0.894 151 R CB 1.521 31.833 30.300 0.021 0.000 1.238 151 R HN 0.547 nan 8.270 nan 0.000 0.459 152 H N 3.157 122.229 119.070 0.002 0.000 2.764 152 H HA 0.101 4.656 4.556 -0.001 0.000 0.341 152 H C -0.605 174.706 175.328 -0.029 0.000 1.072 152 H CA 0.432 56.481 56.048 0.001 0.000 1.444 152 H CB 0.859 30.624 29.762 0.004 0.000 1.458 152 H HN 0.522 nan 8.280 nan 0.000 0.572 153 K N 0.000 120.413 120.400 0.021 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 153 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 153 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543