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 1uos_1_C DATA FIRST_RESID 1 DATA SEQUENCE HcPSDWYYYD QHcYRIFNEE MNWEDAEWFc TKQAKGAHLV SIKSAKEADF DATA SEQUENCE VAWMVTQNIE ESFSHVSIGL RVQNKEKQCS TKWSDGSSVS YDNLLDLYIT DATA SEQUENCE KcSLLKKETG FRKWFVAScI GKIPFVcKFP PQC 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.171 175.328 -0.262 0.000 0.993 1 H CA 0.000 55.821 56.048 -0.379 0.000 1.023 1 H CB 0.000 29.240 29.762 -0.870 0.000 1.292 2 c N 1.884 120.461 118.600 -0.039 0.000 3.090 2 c HA 0.540 5.111 4.570 0.001 0.000 0.305 2 c C -1.746 172.386 174.090 0.069 0.000 1.292 2 c CA -1.058 55.289 56.329 0.031 0.000 1.482 2 c CB 1.683 44.258 42.510 0.109 0.000 1.897 2 c HN 0.143 nan 8.230 nan 0.000 0.469 3 P HA 0.128 nan 4.420 nan 0.000 0.270 3 P C -0.600 176.859 177.300 0.264 0.000 1.221 3 P CA 0.153 63.303 63.100 0.084 0.000 0.788 3 P CB 0.315 31.979 31.700 -0.060 0.000 0.904 4 S N 1.380 117.216 115.700 0.228 0.000 2.568 4 S HA 0.019 4.489 4.470 0.001 0.000 0.282 4 S C 0.507 175.285 174.600 0.295 0.000 1.338 4 S CA 0.232 58.551 58.200 0.199 0.000 1.045 4 S CB -0.160 63.115 63.200 0.125 0.000 0.873 4 S HN 0.642 nan 8.310 nan 0.000 0.516 5 D N -1.257 119.233 120.400 0.149 0.000 2.792 5 D HA -0.145 4.496 4.640 0.001 0.000 0.192 5 D C -0.726 175.613 176.300 0.065 0.000 1.007 5 D CA 1.342 55.370 54.000 0.048 0.000 1.020 5 D CB -1.075 39.713 40.800 -0.021 0.000 1.089 5 D HN 0.601 nan 8.370 nan 0.000 0.438 6 W N 0.192 121.554 121.300 0.102 0.000 2.449 6 W HA 0.545 5.206 4.660 0.001 0.000 0.331 6 W C 0.427 177.091 176.519 0.242 0.000 1.119 6 W CA -0.458 57.037 57.345 0.250 0.000 1.240 6 W CB 0.422 30.063 29.460 0.302 0.000 1.251 6 W HN -0.197 nan 8.180 nan 0.000 0.576 7 Y N 1.571 122.197 120.300 0.542 0.000 2.361 7 Y HA 0.264 4.815 4.550 0.001 0.000 0.332 7 Y C -0.515 175.738 175.900 0.589 0.000 1.101 7 Y CA -1.182 57.240 58.100 0.538 0.000 1.137 7 Y CB 0.892 39.734 38.460 0.636 0.000 1.207 7 Y HN 0.261 nan 8.280 nan 0.000 0.463 8 Y N 4.647 125.202 120.300 0.426 0.000 2.342 8 Y HA 0.400 4.951 4.550 0.001 0.000 0.338 8 Y C -1.600 174.396 175.900 0.160 0.000 0.965 8 Y CA -1.572 56.692 58.100 0.273 0.000 1.159 8 Y CB 0.387 38.947 38.460 0.168 0.000 1.157 8 Y HN 0.591 nan 8.280 nan 0.000 0.486 9 Y N 6.636 126.627 120.300 -0.516 0.000 2.442 9 Y HA 0.383 4.933 4.550 0.001 0.000 0.344 9 Y C 0.512 176.039 175.900 -0.620 0.000 0.976 9 Y CA -0.603 57.033 58.100 -0.773 0.000 1.040 9 Y CB 0.954 38.456 38.460 -1.596 0.000 1.228 9 Y HN 0.845 nan 8.280 nan 0.000 0.451 10 D N 2.070 121.664 120.400 -1.344 0.000 4.207 10 D HA -0.351 4.290 4.640 0.001 0.000 0.160 10 D C 0.297 176.173 176.300 -0.706 0.000 0.724 10 D CA 2.655 56.086 54.000 -0.948 0.000 1.104 10 D CB -0.532 39.750 40.800 -0.864 0.000 0.509 10 D HN 0.904 nan 8.370 nan 0.000 0.475 11 Q N -0.548 118.999 119.800 -0.423 0.000 2.139 11 Q HA 0.226 4.567 4.340 0.001 0.000 0.219 11 Q C -0.295 175.450 176.000 -0.425 0.000 0.805 11 Q CA -0.069 55.516 55.803 -0.363 0.000 1.024 11 Q CB 1.004 29.561 28.738 -0.301 0.000 1.163 11 Q HN 0.449 nan 8.270 nan 0.000 0.485 12 H N -1.526 117.411 119.070 -0.222 0.000 2.855 12 H HA 0.466 5.023 4.556 0.001 0.000 0.363 12 H C -0.987 174.289 175.328 -0.087 0.000 1.185 12 H CA -0.789 55.147 56.048 -0.188 0.000 1.174 12 H CB 1.457 31.041 29.762 -0.296 0.000 1.857 12 H HN 0.016 nan 8.280 nan 0.000 0.565 13 c N 1.908 120.405 118.600 -0.171 0.000 2.382 13 c HA 0.540 5.110 4.570 0.001 0.000 0.327 13 c C -0.857 173.423 174.090 0.318 0.000 1.250 13 c CA -0.729 55.672 56.329 0.119 0.000 1.707 13 c CB -0.904 41.420 42.510 -0.310 0.000 2.272 13 c HN 0.628 nan 8.230 nan 0.000 0.506 14 Y N 0.957 121.662 120.300 0.675 0.000 2.570 14 Y HA 0.805 5.356 4.550 0.001 0.000 0.345 14 Y C 0.253 176.387 175.900 0.390 0.000 1.014 14 Y CA -1.063 57.391 58.100 0.589 0.000 1.063 14 Y CB 1.460 40.223 38.460 0.505 0.000 1.272 14 Y HN 0.591 nan 8.280 nan 0.000 0.477 15 R N 1.906 122.474 120.500 0.113 0.000 2.633 15 R HA 0.435 4.776 4.340 0.001 0.000 0.256 15 R C -2.342 173.702 176.300 -0.425 0.000 1.131 15 R CA -0.583 55.249 56.100 -0.447 0.000 0.994 15 R CB 1.770 31.141 30.300 -1.547 0.000 1.261 15 R HN 0.878 nan 8.270 nan 0.000 0.446 16 I N 4.229 124.511 120.570 -0.480 0.000 2.353 16 I HA 0.425 4.596 4.170 0.001 0.000 0.293 16 I C -1.362 174.353 176.117 -0.670 0.000 0.992 16 I CA -0.660 60.381 61.300 -0.432 0.000 1.268 16 I CB 0.596 38.379 38.000 -0.361 0.000 1.387 16 I HN 0.528 nan 8.210 nan 0.000 0.478 17 F N 5.429 124.956 119.950 -0.706 0.000 2.427 17 F HA 0.357 4.885 4.527 0.001 0.000 0.346 17 F C 0.690 176.103 175.800 -0.646 0.000 1.120 17 F CA -0.489 57.071 58.000 -0.733 0.000 1.033 17 F CB 1.027 39.369 39.000 -1.098 0.000 1.126 17 F HN 0.440 nan 8.300 nan 0.000 0.462 18 N N 2.179 120.751 118.700 -0.213 0.000 2.623 18 N HA 0.070 4.811 4.740 0.001 0.000 0.263 18 N C -0.901 174.568 175.510 -0.068 0.000 1.218 18 N CA -0.023 52.986 53.050 -0.067 0.000 0.949 18 N CB -0.079 38.519 38.487 0.184 0.000 1.270 18 N HN 0.577 nan 8.380 nan 0.000 0.507 19 E N 0.953 121.029 120.200 -0.207 0.000 2.133 19 E HA 0.129 4.480 4.350 0.001 0.000 0.274 19 E C -0.530 175.988 176.600 -0.138 0.000 0.930 19 E CA -0.593 55.732 56.400 -0.125 0.000 0.770 19 E CB 1.270 30.897 29.700 -0.121 0.000 1.104 19 E HN 0.297 nan 8.360 nan 0.000 0.403 20 E N 4.327 124.420 120.200 -0.177 0.000 2.299 20 E HA 0.164 4.515 4.350 0.001 0.000 0.272 20 E C -0.163 176.407 176.600 -0.052 0.000 1.043 20 E CA 0.575 56.875 56.400 -0.167 0.000 0.895 20 E CB 0.661 30.269 29.700 -0.153 0.000 1.011 20 E HN 0.357 nan 8.360 nan 0.000 0.432 21 M N 2.180 121.764 119.600 -0.027 0.000 2.569 21 M HA 0.193 4.674 4.480 0.001 0.000 0.279 21 M C -0.266 175.996 176.300 -0.062 0.000 1.253 21 M CA -0.847 54.412 55.300 -0.068 0.000 0.867 21 M CB 2.374 34.861 32.600 -0.189 0.000 1.727 21 M HN 0.448 nan 8.290 nan 0.000 0.467 22 N N -0.702 117.976 118.700 -0.037 0.000 2.445 22 N HA 0.143 4.884 4.740 0.001 0.000 0.264 22 N C 0.227 175.748 175.510 0.019 0.000 1.227 22 N CA -0.659 52.408 53.050 0.027 0.000 0.963 22 N CB 1.313 39.835 38.487 0.058 0.000 1.188 22 N HN 0.774 nan 8.380 nan 0.000 0.491 23 W N 0.834 122.091 121.300 -0.072 0.000 2.290 23 W HA -0.257 4.404 4.660 0.001 0.000 0.323 23 W C 1.984 178.456 176.519 -0.078 0.000 1.260 23 W CA 1.780 59.079 57.345 -0.077 0.000 1.266 23 W CB -0.086 29.349 29.460 -0.042 0.000 1.149 23 W HN 0.714 nan 8.180 nan 0.000 0.482 24 E N -0.600 119.787 120.200 0.312 0.000 2.058 24 E HA -0.260 4.090 4.350 0.001 0.000 0.194 24 E C 1.746 178.373 176.600 0.045 0.000 0.997 24 E CA 1.688 58.209 56.400 0.201 0.000 0.801 24 E CB -0.434 29.373 29.700 0.178 0.000 0.746 24 E HN 0.266 nan 8.360 nan 0.000 0.450 25 D N 0.174 120.595 120.400 0.034 0.000 2.178 25 D HA -0.110 4.531 4.640 0.001 0.000 0.202 25 D C 1.819 178.026 176.300 -0.156 0.000 0.974 25 D CA 1.106 55.142 54.000 0.060 0.000 0.841 25 D CB -0.215 40.608 40.800 0.038 0.000 0.953 25 D HN 0.161 nan 8.370 nan 0.000 0.478 26 A N 1.008 123.550 122.820 -0.463 0.000 1.877 26 A HA -0.211 4.110 4.320 0.001 0.000 0.216 26 A C 2.164 179.371 177.584 -0.628 0.000 1.186 26 A CA 1.896 53.307 52.037 -1.043 0.000 0.620 26 A CB -0.528 17.689 19.000 -1.304 0.000 0.822 26 A HN 0.157 nan 8.150 nan 0.000 0.443 27 E N -1.008 118.878 120.200 -0.523 0.000 2.077 27 E HA -0.227 4.124 4.350 0.001 0.000 0.193 27 E C 1.698 178.272 176.600 -0.043 0.000 0.989 27 E CA 1.650 57.831 56.400 -0.365 0.000 0.800 27 E CB -0.457 28.888 29.700 -0.592 0.000 0.746 27 E HN 0.670 nan 8.360 nan 0.000 0.452 28 W N 0.415 121.603 121.300 -0.187 0.000 2.355 28 W HA -0.168 4.493 4.660 0.002 0.000 0.309 28 W C 2.006 178.463 176.519 -0.104 0.000 1.206 28 W CA 1.580 58.858 57.345 -0.111 0.000 1.284 28 W CB -1.318 28.098 29.460 -0.073 0.000 1.145 28 W HN 0.225 nan 8.180 nan 0.000 0.502 29 F N 0.921 120.743 119.950 -0.214 0.000 2.065 29 F HA -0.345 4.183 4.527 0.001 0.000 0.298 29 F C 2.464 178.119 175.800 -0.242 0.000 1.112 29 F CA 2.881 60.677 58.000 -0.341 0.000 1.212 29 F CB -0.999 37.792 39.000 -0.348 0.000 0.975 29 F HN -0.146 nan 8.300 nan 0.000 0.476 30 c N 0.518 119.130 118.600 0.020 0.000 2.398 30 c HA -0.257 4.314 4.570 0.001 0.000 0.276 30 c C 2.979 176.980 174.090 -0.148 0.000 1.222 30 c CA 2.028 58.366 56.329 0.015 0.000 1.746 30 c CB -1.766 40.828 42.510 0.141 0.000 2.039 30 c HN 0.750 nan 8.230 nan 0.000 0.470 31 T N -0.458 114.007 114.554 -0.150 0.000 2.849 31 T HA -0.198 4.153 4.350 0.001 0.000 0.270 31 T C 1.475 176.036 174.700 -0.232 0.000 1.066 31 T CA 1.531 63.512 62.100 -0.198 0.000 1.130 31 T CB -0.419 68.394 68.868 -0.092 0.000 0.864 31 T HN 0.634 nan 8.240 nan 0.000 0.481 32 K N 0.355 120.566 120.400 -0.315 0.000 2.296 32 K HA 0.049 4.370 4.320 0.001 0.000 0.200 32 K C 2.704 179.070 176.600 -0.390 0.000 1.048 32 K CA 0.594 56.663 56.287 -0.364 0.000 0.966 32 K CB -0.019 32.182 32.500 -0.498 0.000 0.754 32 K HN 0.288 nan 8.250 nan 0.000 0.466 33 Q N -0.008 119.532 119.800 -0.434 0.000 2.124 33 Q HA 0.001 4.342 4.340 0.001 0.000 0.202 33 Q C 0.621 176.322 176.000 -0.497 0.000 0.977 33 Q CA 1.027 56.605 55.803 -0.376 0.000 0.850 33 Q CB 0.126 28.780 28.738 -0.141 0.000 0.901 33 Q HN 0.284 nan 8.270 nan 0.000 0.429 34 A N -0.347 122.136 122.820 -0.561 0.000 2.566 34 A HA 0.454 4.775 4.320 0.001 0.000 0.290 34 A C -1.310 176.014 177.584 -0.434 0.000 1.071 34 A CA -0.903 50.730 52.037 -0.674 0.000 0.658 34 A CB 0.719 18.805 19.000 -1.524 0.000 1.285 34 A HN 0.014 nan 8.150 nan 0.000 0.427 35 K N 0.418 120.641 120.400 -0.294 0.000 2.451 35 K HA 0.396 4.717 4.320 0.001 0.000 0.280 35 K C 1.165 177.730 176.600 -0.059 0.000 1.020 35 K CA 1.159 57.365 56.287 -0.135 0.000 1.008 35 K CB 0.300 32.761 32.500 -0.065 0.000 0.917 35 K HN 1.975 nan 8.250 nan 0.000 0.478 36 G N 1.315 110.086 108.800 -0.048 0.000 2.175 36 G HA2 -0.351 3.610 3.960 0.001 0.000 0.265 36 G HA3 -0.351 3.610 3.960 0.001 0.000 0.265 36 G C 0.263 175.169 174.900 0.010 0.000 0.979 36 G CA 0.318 45.438 45.100 0.034 0.000 0.663 36 G HN 0.849 nan 8.290 nan 0.000 0.533 37 A N 0.307 123.049 122.820 -0.131 0.000 2.407 37 A HA 0.697 5.018 4.320 0.001 0.000 0.248 37 A C 0.429 177.806 177.584 -0.346 0.000 1.082 37 A CA 0.272 52.275 52.037 -0.056 0.000 0.785 37 A CB 0.432 19.354 19.000 -0.129 0.000 1.020 37 A HN 0.606 nan 8.150 nan 0.000 0.489 38 H N 0.173 119.328 119.070 0.142 0.000 2.933 38 H HA 0.287 4.844 4.556 0.002 0.000 0.310 38 H C -1.095 174.291 175.328 0.096 0.000 1.351 38 H CA -0.841 55.253 56.048 0.077 0.000 1.137 38 H CB 0.726 30.524 29.762 0.060 0.000 1.853 38 H HN 0.502 nan 8.280 nan 0.000 0.539 39 L N 1.580 122.887 121.223 0.140 0.000 2.485 39 L HA -0.016 4.325 4.340 0.001 0.000 0.275 39 L C 0.855 177.813 176.870 0.147 0.000 1.207 39 L CA 0.440 55.325 54.840 0.075 0.000 0.855 39 L CB 0.223 42.181 42.059 -0.168 0.000 1.114 39 L HN 0.395 nan 8.230 nan 0.000 0.485 40 V N 4.353 124.378 119.914 0.185 0.000 2.928 40 V HA 0.128 4.249 4.120 0.001 0.000 0.307 40 V C 0.345 176.508 176.094 0.115 0.000 1.105 40 V CA 0.258 62.672 62.300 0.190 0.000 1.223 40 V CB 1.020 33.007 31.823 0.273 0.000 0.930 40 V HN 1.037 nan 8.190 nan 0.000 0.499 41 S N 6.333 122.095 115.700 0.103 0.000 2.521 41 S HA 0.719 5.190 4.470 0.001 0.000 0.295 41 S C -0.995 173.671 174.600 0.109 0.000 1.098 41 S CA -0.817 57.407 58.200 0.040 0.000 0.999 41 S CB 1.654 64.863 63.200 0.015 0.000 1.034 41 S HN 0.508 nan 8.310 nan 0.000 0.483 42 I N 2.528 123.160 120.570 0.104 0.000 2.307 42 I HA 0.380 4.551 4.170 0.001 0.000 0.289 42 I C 0.706 177.003 176.117 0.301 0.000 1.021 42 I CA -0.034 61.428 61.300 0.270 0.000 1.224 42 I CB 1.320 39.601 38.000 0.469 0.000 1.376 42 I HN 0.779 nan 8.210 nan 0.000 0.470 43 K N 3.983 124.525 120.400 0.237 0.000 2.414 43 K HA 0.329 4.650 4.320 0.001 0.000 0.204 43 K C -0.242 176.466 176.600 0.181 0.000 1.026 43 K CA -0.062 56.346 56.287 0.201 0.000 1.108 43 K CB 0.410 32.992 32.500 0.137 0.000 0.855 43 K HN 0.688 nan 8.250 nan 0.000 0.517 44 S N -2.108 113.709 115.700 0.195 0.000 2.586 44 S HA 0.400 4.871 4.470 0.001 0.000 0.277 44 S C 0.447 175.128 174.600 0.134 0.000 1.131 44 S CA -0.502 57.784 58.200 0.144 0.000 0.848 44 S CB 1.231 64.510 63.200 0.133 0.000 1.091 44 S HN -0.028 nan 8.310 nan 0.000 0.453 45 A N 1.844 124.714 122.820 0.083 0.000 1.940 45 A HA -0.044 4.276 4.320 0.001 0.000 0.219 45 A C 1.963 179.591 177.584 0.073 0.000 1.176 45 A CA 1.804 53.875 52.037 0.057 0.000 0.631 45 A CB -0.854 18.161 19.000 0.025 0.000 0.814 45 A HN 0.839 nan 8.150 nan 0.000 0.446 46 K N -0.800 119.659 120.400 0.098 0.000 2.026 46 K HA -0.181 4.140 4.320 0.001 0.000 0.208 46 K C 2.158 178.817 176.600 0.099 0.000 1.048 46 K CA 1.569 57.928 56.287 0.120 0.000 0.929 46 K CB -0.145 32.464 32.500 0.181 0.000 0.713 46 K HN 0.702 nan 8.250 nan 0.000 0.439 47 E N 0.521 120.821 120.200 0.166 0.000 2.106 47 E HA -0.168 4.183 4.350 0.001 0.000 0.192 47 E C 1.888 178.520 176.600 0.052 0.000 0.984 47 E CA 0.856 57.320 56.400 0.108 0.000 0.806 47 E CB 0.016 29.890 29.700 0.289 0.000 0.750 47 E HN 0.311 nan 8.360 nan 0.000 0.458 48 A N 1.185 124.075 122.820 0.117 0.000 1.877 48 A HA -0.248 4.072 4.320 0.001 0.000 0.216 48 A C 1.951 179.570 177.584 0.059 0.000 1.186 48 A CA 1.979 54.097 52.037 0.135 0.000 0.620 48 A CB -0.737 18.349 19.000 0.143 0.000 0.822 48 A HN 0.387 nan 8.150 nan 0.000 0.443 49 D N -1.379 119.037 120.400 0.027 0.000 2.097 49 D HA -0.176 4.465 4.640 0.001 0.000 0.195 49 D C 1.666 177.940 176.300 -0.044 0.000 0.989 49 D CA 1.598 55.603 54.000 0.010 0.000 0.827 49 D CB -0.291 40.515 40.800 0.010 0.000 0.966 49 D HN 0.393 nan 8.370 nan 0.000 0.456 50 F N 0.451 120.226 119.950 -0.292 0.000 2.075 50 F HA -0.162 4.365 4.527 0.001 0.000 0.297 50 F C 2.222 177.870 175.800 -0.254 0.000 1.113 50 F CA 1.604 59.347 58.000 -0.429 0.000 1.218 50 F CB -0.825 37.479 39.000 -1.160 0.000 0.984 50 F HN -0.039 nan 8.300 nan 0.000 0.472 51 V N 0.879 120.539 119.914 -0.422 0.000 2.407 51 V HA -0.224 3.897 4.120 0.001 0.000 0.248 51 V C 2.447 178.333 176.094 -0.347 0.000 1.055 51 V CA 2.079 64.128 62.300 -0.418 0.000 1.049 51 V CB -1.073 30.713 31.823 -0.062 0.000 0.662 51 V HN 0.529 nan 8.190 nan 0.000 0.455 52 A N -0.812 121.916 122.820 -0.152 0.000 1.877 52 A HA -0.275 4.046 4.320 0.001 0.000 0.216 52 A C 1.979 179.468 177.584 -0.158 0.000 1.186 52 A CA 2.019 54.024 52.037 -0.053 0.000 0.620 52 A CB -1.259 17.799 19.000 0.097 0.000 0.822 52 A HN 0.879 nan 8.150 nan 0.000 0.443 53 W N 0.132 121.224 121.300 -0.347 0.000 2.335 53 W HA -0.245 4.416 4.660 0.001 0.000 0.311 53 W C 2.266 178.482 176.519 -0.506 0.000 1.213 53 W CA 2.348 59.480 57.345 -0.356 0.000 1.274 53 W CB -0.216 29.038 29.460 -0.343 0.000 1.148 53 W HN 0.354 nan 8.180 nan 0.000 0.498 54 M N -0.180 118.989 119.600 -0.718 0.000 2.117 54 M HA -0.212 4.269 4.480 0.001 0.000 0.262 54 M C 1.801 177.589 176.300 -0.853 0.000 1.065 54 M CA 2.095 56.771 55.300 -1.041 0.000 1.114 54 M CB -0.620 31.325 32.600 -1.092 0.000 1.361 54 M HN -0.043 nan 8.290 nan 0.000 0.408 55 V N 0.404 119.891 119.914 -0.711 0.000 2.255 55 V HA -0.301 3.820 4.120 0.001 0.000 0.247 55 V C 2.274 177.924 176.094 -0.740 0.000 1.051 55 V CA 2.450 64.296 62.300 -0.758 0.000 1.018 55 V CB -1.295 29.928 31.823 -1.000 0.000 0.641 55 V HN 0.561 nan 8.190 nan 0.000 0.445 56 T N -0.874 113.292 114.554 -0.647 0.000 2.699 56 T HA -0.310 4.040 4.350 0.001 0.000 0.268 56 T C 1.892 176.350 174.700 -0.404 0.000 1.036 56 T CA 1.829 63.709 62.100 -0.367 0.000 1.147 56 T CB -0.287 68.452 68.868 -0.216 0.000 0.862 56 T HN 0.372 nan 8.240 nan 0.000 0.446 57 Q N 0.472 119.901 119.800 -0.618 0.000 2.435 57 Q HA 0.131 4.472 4.340 0.001 0.000 0.207 57 Q C 1.207 176.979 176.000 -0.380 0.000 0.956 57 Q CA 0.824 56.301 55.803 -0.544 0.000 0.917 57 Q CB 0.143 28.384 28.738 -0.827 0.000 0.997 57 Q HN 0.511 nan 8.270 nan 0.000 0.497 58 N N -1.542 116.925 118.700 -0.389 0.000 2.145 58 N HA 0.194 4.935 4.740 0.001 0.000 0.219 58 N C -0.474 174.900 175.510 -0.226 0.000 1.266 58 N CA -0.175 52.709 53.050 -0.275 0.000 0.902 58 N CB 1.262 39.581 38.487 -0.280 0.000 1.078 58 N HN 0.125 nan 8.380 nan 0.000 0.513 59 I N 1.395 121.822 120.570 -0.238 0.000 2.638 59 I HA 0.031 4.202 4.170 0.001 0.000 0.286 59 I C 0.010 176.092 176.117 -0.058 0.000 1.088 59 I CA -0.312 60.910 61.300 -0.130 0.000 1.397 59 I CB 0.674 38.588 38.000 -0.143 0.000 1.414 59 I HN 0.034 nan 8.210 nan 0.000 0.566 60 E N 5.930 126.138 120.200 0.014 0.000 2.384 60 E HA -0.054 4.297 4.350 0.001 0.000 0.266 60 E C 0.813 177.333 176.600 -0.133 0.000 1.012 60 E CA 0.066 56.393 56.400 -0.122 0.000 0.901 60 E CB 0.868 30.355 29.700 -0.355 0.000 0.967 60 E HN 0.660 nan 8.360 nan 0.000 0.435 61 E N 1.404 121.516 120.200 -0.146 0.000 2.160 61 E HA -0.225 4.126 4.350 0.001 0.000 0.195 61 E C 1.449 177.967 176.600 -0.137 0.000 0.991 61 E CA 1.587 57.922 56.400 -0.108 0.000 0.810 61 E CB -0.095 29.545 29.700 -0.099 0.000 0.742 61 E HN 0.397 nan 8.360 nan 0.000 0.466 62 S N 0.899 116.436 115.700 -0.272 0.000 2.368 62 S HA -0.114 4.357 4.470 0.001 0.000 0.224 62 S C 0.835 175.335 174.600 -0.168 0.000 1.029 62 S CA 0.346 58.371 58.200 -0.291 0.000 0.988 62 S CB -0.896 62.022 63.200 -0.470 0.000 0.838 62 S HN 0.261 nan 8.310 nan 0.000 0.462 63 F N 1.346 121.270 119.950 -0.043 0.000 2.459 63 F HA 0.423 4.951 4.527 0.002 0.000 0.346 63 F C 1.706 177.496 175.800 -0.017 0.000 1.128 63 F CA -0.289 57.688 58.000 -0.038 0.000 1.268 63 F CB 1.018 40.005 39.000 -0.021 0.000 1.161 63 F HN 0.166 nan 8.300 nan 0.000 0.583 64 S N -0.284 115.508 115.700 0.153 0.000 2.684 64 S HA 0.196 4.667 4.470 0.001 0.000 0.268 64 S C -0.362 174.372 174.600 0.223 0.000 1.075 64 S CA -0.181 58.065 58.200 0.078 0.000 1.184 64 S CB -0.013 63.100 63.200 -0.146 0.000 1.129 64 S HN 0.640 nan 8.310 nan 0.000 0.630 65 H N 0.026 119.183 119.070 0.145 0.000 2.524 65 H HA 0.706 5.263 4.556 0.002 0.000 0.353 65 H C -1.282 174.130 175.328 0.140 0.000 1.136 65 H CA -0.881 55.240 56.048 0.123 0.000 1.193 65 H CB 2.222 32.009 29.762 0.042 0.000 1.558 65 H HN 0.104 nan 8.280 nan 0.000 0.515 66 V N 2.258 122.355 119.914 0.305 0.000 2.686 66 V HA 0.290 4.411 4.120 0.001 0.000 0.306 66 V C -0.490 175.715 176.094 0.185 0.000 1.065 66 V CA -0.438 61.975 62.300 0.189 0.000 0.894 66 V CB 2.083 33.972 31.823 0.110 0.000 1.004 66 V HN 0.803 nan 8.190 nan 0.000 0.424 67 S N 6.308 122.116 115.700 0.181 0.000 2.580 67 S HA 0.664 5.135 4.470 0.001 0.000 0.274 67 S C -0.189 174.506 174.600 0.159 0.000 1.329 67 S CA -0.217 58.094 58.200 0.185 0.000 1.036 67 S CB 0.521 63.811 63.200 0.150 0.000 0.919 67 S HN 0.786 nan 8.310 nan 0.000 0.515 68 I N -1.367 119.301 120.570 0.163 0.000 3.042 68 I HA 0.702 4.873 4.170 0.001 0.000 0.310 68 I C 1.002 177.235 176.117 0.194 0.000 1.117 68 I CA -1.282 60.080 61.300 0.103 0.000 1.003 68 I CB 1.405 39.394 38.000 -0.018 0.000 1.228 68 I HN 0.634 nan 8.210 nan 0.000 0.443 69 G N 2.971 111.847 108.800 0.126 0.000 2.708 69 G HA2 0.111 4.072 3.960 0.001 0.000 0.210 69 G HA3 0.111 4.072 3.960 0.001 0.000 0.210 69 G C 0.511 175.624 174.900 0.354 0.000 1.141 69 G CA 0.024 45.279 45.100 0.260 0.000 0.788 69 G HN 0.443 nan 8.290 nan 0.000 0.531 70 L N 0.565 121.871 121.223 0.139 0.000 2.319 70 L HA 0.453 4.794 4.340 0.001 0.000 0.280 70 L C 0.543 177.355 176.870 -0.096 0.000 1.099 70 L CA -0.388 54.440 54.840 -0.021 0.000 0.828 70 L CB 0.971 42.916 42.059 -0.191 0.000 1.150 70 L HN 0.119 nan 8.230 nan 0.000 0.442 71 R N 2.410 122.796 120.500 -0.189 0.000 2.668 71 R HA 0.463 4.804 4.340 0.001 0.000 0.272 71 R C -1.464 174.685 176.300 -0.250 0.000 1.019 71 R CA -0.746 55.110 56.100 -0.407 0.000 0.894 71 R CB 2.166 31.960 30.300 -0.844 0.000 1.228 71 R HN 0.311 nan 8.270 nan 0.000 0.460 72 V N 4.712 124.482 119.914 -0.240 0.000 2.521 72 V HA -0.001 4.120 4.120 0.001 0.000 0.286 72 V C 0.807 176.813 176.094 -0.146 0.000 1.034 72 V CA 0.163 62.370 62.300 -0.155 0.000 1.045 72 V CB 1.521 33.263 31.823 -0.135 0.000 0.974 72 V HN 0.794 nan 8.190 nan 0.000 0.480 73 Q N 2.385 122.125 119.800 -0.100 0.000 2.302 73 Q HA 0.058 4.399 4.340 0.001 0.000 0.202 73 Q C 0.560 176.518 176.000 -0.070 0.000 0.936 73 Q CA 0.156 55.910 55.803 -0.082 0.000 0.886 73 Q CB -0.189 28.515 28.738 -0.056 0.000 0.986 73 Q HN 0.803 nan 8.270 nan 0.000 0.487 74 N N 1.697 120.357 118.700 -0.067 0.000 2.294 74 N HA -0.083 4.658 4.740 0.001 0.000 0.248 74 N C 0.749 176.222 175.510 -0.062 0.000 1.242 74 N CA 0.496 53.511 53.050 -0.059 0.000 0.848 74 N CB 0.507 38.959 38.487 -0.059 0.000 1.084 74 N HN 0.036 nan 8.380 nan 0.000 0.457 75 K N 0.819 121.187 120.400 -0.052 0.000 2.262 75 K HA 0.000 4.321 4.320 0.001 0.000 0.200 75 K C -0.171 176.398 176.600 -0.051 0.000 1.049 75 K CA 0.500 56.757 56.287 -0.050 0.000 0.979 75 K CB 0.139 32.615 32.500 -0.040 0.000 0.773 75 K HN 0.580 nan 8.250 nan 0.000 0.474 76 E N 1.157 121.325 120.200 -0.052 0.000 2.425 76 E HA -0.013 4.338 4.350 0.001 0.000 0.258 76 E C 0.602 177.164 176.600 -0.062 0.000 1.151 76 E CA 0.173 56.539 56.400 -0.056 0.000 0.958 76 E CB 0.470 30.134 29.700 -0.061 0.000 0.968 76 E HN -0.059 nan 8.360 nan 0.000 0.451 77 K N 0.024 120.385 120.400 -0.065 0.000 2.103 77 K HA -0.184 4.137 4.320 0.001 0.000 0.207 77 K C 0.426 176.990 176.600 -0.060 0.000 1.048 77 K CA 1.456 57.707 56.287 -0.060 0.000 0.930 77 K CB -0.095 32.369 32.500 -0.060 0.000 0.716 77 K HN 0.520 nan 8.250 nan 0.000 0.444 78 Q N -2.241 117.514 119.800 -0.076 0.000 2.553 78 Q HA 0.275 4.616 4.340 0.001 0.000 0.293 78 Q C -0.230 175.716 176.000 -0.089 0.000 1.038 78 Q CA -0.811 54.945 55.803 -0.078 0.000 0.777 78 Q CB 1.199 29.885 28.738 -0.086 0.000 1.487 78 Q HN -0.019 nan 8.270 nan 0.000 0.426 79 C N -0.159 119.091 119.300 -0.084 0.000 2.754 79 C HA 0.435 4.896 4.460 0.001 0.000 0.276 79 C C 0.740 175.675 174.990 -0.092 0.000 1.264 79 C CA 0.001 58.971 59.018 -0.080 0.000 1.700 79 C CB -0.684 27.019 27.740 -0.062 0.000 1.885 79 C HN 0.682 nan 8.230 nan 0.000 0.607 80 S N 1.658 117.282 115.700 -0.127 0.000 2.448 80 S HA 0.211 4.682 4.470 0.001 0.000 0.279 80 S C 1.355 175.848 174.600 -0.178 0.000 1.195 80 S CA 0.079 58.188 58.200 -0.152 0.000 1.051 80 S CB 0.480 63.559 63.200 -0.202 0.000 0.948 80 S HN 0.675 nan 8.310 nan 0.000 0.493 81 T N 2.292 116.772 114.554 -0.124 0.000 3.065 81 T HA 0.302 4.653 4.350 0.001 0.000 0.252 81 T C 0.339 174.979 174.700 -0.101 0.000 1.099 81 T CA 0.229 62.267 62.100 -0.103 0.000 1.063 81 T CB -0.072 68.765 68.868 -0.051 0.000 0.948 81 T HN 0.545 nan 8.240 nan 0.000 0.506 82 K N 0.108 120.442 120.400 -0.110 0.000 2.426 82 K HA 0.474 4.795 4.320 0.001 0.000 0.251 82 K C -1.397 175.162 176.600 -0.067 0.000 0.941 82 K CA -0.932 55.332 56.287 -0.039 0.000 0.808 82 K CB 1.736 34.257 32.500 0.035 0.000 1.265 82 K HN 0.159 nan 8.250 nan 0.000 0.432 83 W N 0.540 121.845 121.300 0.010 0.000 2.141 83 W HA 0.038 4.699 4.660 0.001 0.000 0.354 83 W C 1.800 178.322 176.519 0.005 0.000 1.297 83 W CA -0.209 57.141 57.345 0.008 0.000 1.380 83 W CB 0.426 29.892 29.460 0.010 0.000 1.168 83 W HN 0.731 nan 8.180 nan 0.000 0.639 84 S N -0.446 115.422 115.700 0.281 0.000 2.469 84 S HA -0.247 4.224 4.470 0.001 0.000 0.238 84 S C 0.929 175.599 174.600 0.118 0.000 0.998 84 S CA 1.545 59.835 58.200 0.150 0.000 0.957 84 S CB -0.584 62.688 63.200 0.119 0.000 0.764 84 S HN 0.606 nan 8.310 nan 0.000 0.514 85 D N -0.050 120.431 120.400 0.135 0.000 2.328 85 D HA 0.316 4.957 4.640 0.001 0.000 0.221 85 D C 1.419 177.764 176.300 0.076 0.000 1.072 85 D CA 0.493 54.536 54.000 0.071 0.000 0.850 85 D CB -0.505 40.307 40.800 0.019 0.000 0.922 85 D HN 0.516 nan 8.370 nan 0.000 0.516 86 G N 0.221 109.088 108.800 0.112 0.000 2.241 86 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 86 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 86 G C 0.533 175.503 174.900 0.117 0.000 0.998 86 G CA 0.399 45.555 45.100 0.094 0.000 0.621 86 G HN 0.863 nan 8.290 nan 0.000 0.519 87 S N 0.470 116.261 115.700 0.151 0.000 2.593 87 S HA 0.617 5.087 4.470 0.001 0.000 0.269 87 S C 0.718 175.494 174.600 0.293 0.000 1.334 87 S CA 0.691 58.992 58.200 0.170 0.000 1.015 87 S CB 1.563 64.821 63.200 0.096 0.000 0.912 87 S HN 1.969 nan 8.310 nan 0.000 0.541 88 S N 0.620 116.457 115.700 0.229 0.000 2.601 88 S HA 0.379 4.850 4.470 0.001 0.000 0.271 88 S C -0.174 174.620 174.600 0.324 0.000 1.305 88 S CA -0.930 57.392 58.200 0.203 0.000 1.022 88 S CB 0.643 63.913 63.200 0.116 0.000 0.940 88 S HN 0.746 nan 8.310 nan 0.000 0.525 89 V N 3.548 123.536 119.914 0.123 0.000 2.222 89 V HA 0.186 4.307 4.120 0.001 0.000 0.253 89 V C 1.181 177.345 176.094 0.118 0.000 1.210 89 V CA 0.185 62.524 62.300 0.065 0.000 1.079 89 V CB -0.607 31.010 31.823 -0.344 0.000 1.265 89 V HN 1.059 nan 8.190 nan 0.000 0.494 90 S N 2.192 118.030 115.700 0.230 0.000 2.517 90 S HA 0.173 4.643 4.470 0.001 0.000 0.214 90 S C 0.116 174.848 174.600 0.220 0.000 0.991 90 S CA -0.018 58.286 58.200 0.173 0.000 0.906 90 S CB -0.000 63.298 63.200 0.163 0.000 0.789 90 S HN 0.572 nan 8.310 nan 0.000 0.513 91 Y N 1.672 122.064 120.300 0.154 0.000 2.361 91 Y HA 0.607 5.158 4.550 0.001 0.000 0.337 91 Y C -1.669 174.320 175.900 0.150 0.000 0.965 91 Y CA -0.943 57.237 58.100 0.134 0.000 1.091 91 Y CB 1.607 40.151 38.460 0.141 0.000 1.182 91 Y HN 0.029 nan 8.280 nan 0.000 0.450 92 D N 4.466 124.702 120.400 -0.272 0.000 2.736 92 D HA 0.241 4.881 4.640 0.001 0.000 0.243 92 D C -1.140 175.018 176.300 -0.236 0.000 1.304 92 D CA -0.326 53.587 54.000 -0.145 0.000 0.934 92 D CB 1.005 41.744 40.800 -0.102 0.000 1.382 92 D HN 0.843 nan 8.370 nan 0.000 0.571 93 N N 3.040 121.666 118.700 -0.123 0.000 2.321 93 N HA 0.101 4.842 4.740 0.001 0.000 0.242 93 N C 0.083 175.574 175.510 -0.031 0.000 1.141 93 N CA -0.518 52.479 53.050 -0.088 0.000 0.864 93 N CB 0.719 39.204 38.487 -0.004 0.000 1.100 93 N HN 0.205 nan 8.380 nan 0.000 0.510 94 L N 1.768 122.969 121.223 -0.036 0.000 2.490 94 L HA 0.143 4.484 4.340 0.001 0.000 0.274 94 L C -0.188 176.688 176.870 0.011 0.000 1.201 94 L CA 0.258 55.087 54.840 -0.017 0.000 0.869 94 L CB 0.378 42.425 42.059 -0.020 0.000 1.123 94 L HN 0.093 nan 8.230 nan 0.000 0.484 95 L N 4.825 126.078 121.223 0.051 0.000 2.380 95 L HA 0.110 4.451 4.340 0.001 0.000 0.273 95 L C 1.152 178.099 176.870 0.127 0.000 1.138 95 L CA -0.378 54.524 54.840 0.104 0.000 0.832 95 L CB 0.461 42.631 42.059 0.185 0.000 1.124 95 L HN 0.670 nan 8.230 nan 0.000 0.454 96 D N 1.336 121.779 120.400 0.072 0.000 2.133 96 D HA -0.212 4.429 4.640 0.001 0.000 0.195 96 D C 1.985 178.309 176.300 0.041 0.000 0.997 96 D CA 1.186 55.211 54.000 0.041 0.000 0.840 96 D CB 0.093 40.904 40.800 0.019 0.000 0.947 96 D HN 0.369 nan 8.370 nan 0.000 0.452 97 L N -0.329 120.926 121.223 0.053 0.000 2.263 97 L HA -0.203 4.138 4.340 0.001 0.000 0.216 97 L C 1.043 177.802 176.870 -0.184 0.000 1.111 97 L CA 1.609 56.418 54.840 -0.053 0.000 0.773 97 L CB -0.610 41.425 42.059 -0.041 0.000 0.906 97 L HN 0.234 nan 8.230 nan 0.000 0.439 98 Y N -1.573 118.724 120.300 -0.004 0.000 2.555 98 Y HA 0.264 4.815 4.550 0.001 0.000 0.259 98 Y C 0.866 176.756 175.900 -0.017 0.000 1.179 98 Y CA -0.449 57.648 58.100 -0.005 0.000 1.230 98 Y CB 0.436 38.894 38.460 -0.003 0.000 1.146 98 Y HN -0.060 nan 8.280 nan 0.000 0.526 99 I N 1.886 122.497 120.570 0.067 0.000 2.291 99 I HA 0.107 4.278 4.170 0.001 0.000 0.292 99 I C 0.029 176.136 176.117 -0.017 0.000 1.064 99 I CA -0.157 61.154 61.300 0.018 0.000 1.269 99 I CB 0.583 38.581 38.000 -0.003 0.000 1.418 99 I HN 0.081 nan 8.210 nan 0.000 0.485 100 T N 2.090 116.634 114.554 -0.017 0.000 3.254 100 T HA 0.337 4.688 4.350 0.001 0.000 0.385 100 T C 0.422 175.085 174.700 -0.061 0.000 1.528 100 T CA -0.821 61.259 62.100 -0.034 0.000 1.212 100 T CB 0.391 69.253 68.868 -0.009 0.000 1.145 100 T HN 0.503 nan 8.240 nan 0.000 0.631 101 K N 0.856 121.193 120.400 -0.105 0.000 2.374 101 K HA 0.287 4.608 4.320 0.001 0.000 0.196 101 K C 0.259 176.704 176.600 -0.259 0.000 1.023 101 K CA -0.250 55.940 56.287 -0.162 0.000 1.103 101 K CB 0.207 32.601 32.500 -0.177 0.000 0.848 101 K HN 0.572 nan 8.250 nan 0.000 0.528 102 c N -0.052 118.410 118.600 -0.231 0.000 2.803 102 c HA 0.573 5.144 4.570 0.001 0.000 0.389 102 c C 0.192 174.223 174.090 -0.098 0.000 1.433 102 c CA -0.661 55.481 56.329 -0.311 0.000 1.714 102 c CB 1.716 44.023 42.510 -0.339 0.000 2.106 102 c HN 0.395 nan 8.230 nan 0.000 0.480 103 S N 0.166 115.866 115.700 0.001 0.000 2.627 103 S HA 0.946 5.417 4.470 0.001 0.000 0.283 103 S C -1.204 173.485 174.600 0.148 0.000 1.127 103 S CA -0.581 57.667 58.200 0.079 0.000 0.863 103 S CB 1.610 64.824 63.200 0.024 0.000 1.121 103 S HN 1.073 nan 8.310 nan 0.000 0.479 104 L N -1.899 119.424 121.223 0.166 0.000 2.933 104 L HA 0.793 5.134 4.340 0.001 0.000 0.271 104 L C -1.947 175.074 176.870 0.250 0.000 1.071 104 L CA -1.106 53.836 54.840 0.170 0.000 0.938 104 L CB 0.653 42.769 42.059 0.095 0.000 1.534 104 L HN 0.745 nan 8.230 nan 0.000 0.396 105 L N 0.994 122.366 121.223 0.248 0.000 2.354 105 L HA 0.773 5.114 4.340 0.001 0.000 0.269 105 L C -0.730 176.262 176.870 0.204 0.000 1.005 105 L CA -0.743 54.300 54.840 0.337 0.000 0.819 105 L CB 2.061 44.393 42.059 0.455 0.000 1.311 105 L HN 0.807 nan 8.230 nan 0.000 0.423 106 K N 1.017 121.400 120.400 -0.028 0.000 2.426 106 K HA 0.375 4.696 4.320 0.001 0.000 0.251 106 K C -0.136 175.980 176.600 -0.807 0.000 0.941 106 K CA -0.950 55.178 56.287 -0.265 0.000 0.808 106 K CB 2.797 35.047 32.500 -0.417 0.000 1.265 106 K HN 0.426 nan 8.250 nan 0.000 0.432 107 K N 1.250 121.023 120.400 -1.044 0.000 2.152 107 K HA -0.190 4.131 4.320 0.001 0.000 0.206 107 K C 0.796 177.066 176.600 -0.550 0.000 1.048 107 K CA 1.928 57.494 56.287 -1.203 0.000 0.933 107 K CB 0.104 32.303 32.500 -0.502 0.000 0.721 107 K HN 0.634 nan 8.250 nan 0.000 0.447 108 E N -0.310 119.682 120.200 -0.347 0.000 2.209 108 E HA -0.141 4.210 4.350 0.001 0.000 0.196 108 E C 1.187 177.698 176.600 -0.149 0.000 0.993 108 E CA 1.728 58.010 56.400 -0.198 0.000 0.819 108 E CB 0.014 29.622 29.700 -0.155 0.000 0.745 108 E HN 0.492 nan 8.360 nan 0.000 0.477 109 T N -4.064 110.388 114.554 -0.170 0.000 3.228 109 T HA 0.458 4.809 4.350 0.001 0.000 0.278 109 T C 1.200 175.869 174.700 -0.052 0.000 1.014 109 T CA -0.088 61.986 62.100 -0.044 0.000 0.904 109 T CB 0.564 69.496 68.868 0.106 0.000 1.110 109 T HN 0.204 nan 8.240 nan 0.000 0.541 110 G N 1.577 110.287 108.800 -0.150 0.000 2.160 110 G HA2 -0.292 3.669 3.960 0.001 0.000 0.251 110 G HA3 -0.292 3.669 3.960 0.001 0.000 0.251 110 G C 0.357 175.331 174.900 0.124 0.000 1.008 110 G CA -0.225 44.857 45.100 -0.030 0.000 0.724 110 G HN 0.753 nan 8.290 nan 0.000 0.514 111 F N -2.962 117.021 119.950 0.055 0.000 3.080 111 F HA -0.244 4.284 4.527 0.001 0.000 0.292 111 F C 1.807 177.678 175.800 0.118 0.000 0.891 111 F CA 1.256 59.304 58.000 0.079 0.000 1.086 111 F CB -1.043 37.971 39.000 0.024 0.000 1.095 111 F HN 0.378 nan 8.300 nan 0.000 0.633 112 R N 0.566 121.199 120.500 0.223 0.000 1.970 112 R HA 0.266 4.607 4.340 0.001 0.000 0.200 112 R C 0.987 177.381 176.300 0.157 0.000 1.457 112 R CA 0.398 56.604 56.100 0.176 0.000 1.139 112 R CB -0.189 30.163 30.300 0.086 0.000 0.977 112 R HN 0.203 nan 8.270 nan 0.000 0.477 113 K N 0.803 121.254 120.400 0.084 0.000 2.344 113 K HA -0.039 4.282 4.320 0.001 0.000 0.260 113 K C -0.307 176.379 176.600 0.142 0.000 0.988 113 K CA 0.213 56.444 56.287 -0.093 0.000 0.909 113 K CB 0.214 32.590 32.500 -0.207 0.000 0.968 113 K HN 0.076 nan 8.250 nan 0.000 0.505 114 W N 1.500 122.756 121.300 -0.073 0.000 2.417 114 W HA 0.330 4.990 4.660 0.001 0.000 0.317 114 W C -0.428 175.991 176.519 -0.168 0.000 1.121 114 W CA -0.741 56.613 57.345 0.016 0.000 1.208 114 W CB -0.172 29.301 29.460 0.021 0.000 1.253 114 W HN 0.300 nan 8.180 nan 0.000 0.533 115 F N 1.408 121.482 119.950 0.206 0.000 2.532 115 F HA 0.436 4.964 4.527 0.002 0.000 0.321 115 F C 0.525 176.357 175.800 0.053 0.000 1.089 115 F CA -1.529 56.521 58.000 0.083 0.000 0.926 115 F CB 1.068 40.065 39.000 -0.004 0.000 1.168 115 F HN 0.089 nan 8.300 nan 0.000 0.459 116 V N 0.807 120.829 119.914 0.180 0.000 2.775 116 V HA 0.896 5.017 4.120 0.001 0.000 0.299 116 V C -0.172 175.969 176.094 0.078 0.000 1.062 116 V CA -0.448 61.907 62.300 0.092 0.000 1.063 116 V CB 0.731 32.582 31.823 0.047 0.000 0.994 116 V HN 1.080 nan 8.190 nan 0.000 0.483 117 A N 2.673 125.510 122.820 0.028 0.000 2.610 117 A HA 0.722 5.043 4.320 0.001 0.000 0.291 117 A C -0.248 177.327 177.584 -0.016 0.000 1.086 117 A CA -0.044 52.001 52.037 0.012 0.000 0.677 117 A CB 1.159 20.174 19.000 0.025 0.000 1.278 117 A HN 1.672 nan 8.150 nan 0.000 0.414 118 S N -0.663 115.026 115.700 -0.018 0.000 2.560 118 S HA 0.145 4.616 4.470 0.001 0.000 0.284 118 S C 0.934 175.530 174.600 -0.007 0.000 1.327 118 S CA 0.129 58.313 58.200 -0.026 0.000 1.055 118 S CB -0.080 63.102 63.200 -0.030 0.000 0.868 118 S HN 0.929 nan 8.310 nan 0.000 0.506 119 c N 4.412 122.998 118.600 -0.024 0.000 2.626 119 c HA 0.175 4.746 4.570 0.001 0.000 0.266 119 c C 1.895 176.020 174.090 0.058 0.000 1.317 119 c CA -0.191 56.145 56.329 0.013 0.000 1.716 119 c CB -2.077 40.400 42.510 -0.055 0.000 1.819 119 c HN 0.913 nan 8.230 nan 0.000 0.578 120 I N -0.645 119.943 120.570 0.030 0.000 3.883 120 I HA 0.360 4.531 4.170 0.001 0.000 0.326 120 I C 1.039 177.177 176.117 0.034 0.000 1.283 120 I CA 0.104 61.423 61.300 0.032 0.000 1.161 120 I CB -0.429 37.580 38.000 0.014 0.000 1.012 120 I HN 0.059 nan 8.210 nan 0.000 0.421 121 G N 1.731 110.556 108.800 0.042 0.000 2.467 121 G HA2 0.343 4.304 3.960 0.001 0.000 0.257 121 G HA3 0.343 4.304 3.960 0.001 0.000 0.257 121 G C -0.614 174.311 174.900 0.043 0.000 1.227 121 G CA -0.624 44.501 45.100 0.043 0.000 0.835 121 G HN 0.306 nan 8.290 nan 0.000 0.556 122 K N 1.572 121.987 120.400 0.025 0.000 2.316 122 K HA 0.456 4.777 4.320 0.001 0.000 0.267 122 K C -0.168 176.414 176.600 -0.031 0.000 1.025 122 K CA -0.216 56.072 56.287 0.001 0.000 0.896 122 K CB 1.328 33.824 32.500 -0.005 0.000 1.124 122 K HN 0.598 nan 8.250 nan 0.000 0.451 123 I N -0.893 119.656 120.570 -0.035 0.000 3.279 123 I HA 0.601 4.772 4.170 0.001 0.000 0.315 123 I C -2.972 173.086 176.117 -0.098 0.000 1.187 123 I CA -3.359 57.876 61.300 -0.108 0.000 0.953 123 I CB 2.060 40.070 38.000 0.017 0.000 1.279 123 I HN 0.173 nan 8.210 nan 0.000 0.465 124 P HA 0.349 nan 4.420 nan 0.000 0.273 124 P C -1.324 176.015 177.300 0.066 0.000 1.250 124 P CA 0.149 63.115 63.100 -0.223 0.000 0.793 124 P CB 0.264 31.765 31.700 -0.332 0.000 1.011 125 F N -2.396 117.498 119.950 -0.093 0.000 2.693 125 F HA 0.624 5.152 4.527 0.001 0.000 0.309 125 F C -1.667 174.154 175.800 0.036 0.000 1.129 125 F CA -1.471 56.505 58.000 -0.039 0.000 0.948 125 F CB 0.724 39.673 39.000 -0.084 0.000 1.315 125 F HN 0.190 nan 8.300 nan 0.000 0.447 126 V N 1.767 121.810 119.914 0.214 0.000 2.513 126 V HA 0.733 4.854 4.120 0.001 0.000 0.299 126 V C -0.774 175.535 176.094 0.359 0.000 1.035 126 V CA -0.556 61.854 62.300 0.183 0.000 0.889 126 V CB 1.047 32.930 31.823 0.101 0.000 0.988 126 V HN 1.140 nan 8.190 nan 0.000 0.440 127 c N 5.542 124.400 118.600 0.430 0.000 2.325 127 c HA 0.795 5.366 4.570 0.001 0.000 0.370 127 c C -0.065 174.338 174.090 0.520 0.000 1.217 127 c CA -0.581 56.058 56.329 0.515 0.000 2.254 127 c CB 1.218 44.156 42.510 0.713 0.000 2.282 127 c HN 1.051 nan 8.230 nan 0.000 0.564 128 K N 1.003 121.697 120.400 0.490 0.000 2.557 128 K HA 0.653 4.974 4.320 0.001 0.000 0.261 128 K C -1.686 175.154 176.600 0.400 0.000 0.932 128 K CA -0.320 56.140 56.287 0.288 0.000 0.829 128 K CB 1.616 34.081 32.500 -0.059 0.000 1.358 128 K HN 0.772 nan 8.250 nan 0.000 0.430 129 F N 0.827 120.840 119.950 0.105 0.000 2.693 129 F HA 0.623 5.151 4.527 0.001 0.000 0.309 129 F C -3.115 172.764 175.800 0.132 0.000 1.129 129 F CA -2.112 55.950 58.000 0.104 0.000 0.948 129 F CB 1.683 40.680 39.000 -0.005 0.000 1.315 129 F HN 0.239 nan 8.300 nan 0.000 0.447 130 P HA 0.317 nan 4.420 nan 0.000 0.298 130 P C -2.860 174.370 177.300 -0.117 0.000 1.365 130 P CA -1.423 61.570 63.100 -0.178 0.000 0.835 130 P CB 1.348 32.975 31.700 -0.123 0.000 0.948 131 P HA 0.137 nan 4.420 nan 0.000 0.272 131 P C -0.372 176.894 177.300 -0.057 0.000 1.223 131 P CA 0.056 63.097 63.100 -0.098 0.000 0.784 131 P CB 1.063 32.651 31.700 -0.187 0.000 0.923 132 Q N 0.210 120.010 119.800 0.000 0.000 2.230 132 Q HA 0.500 4.841 4.340 0.001 0.000 0.248 132 Q C -0.435 175.551 176.000 -0.022 0.000 0.915 132 Q CA -0.429 55.364 55.803 -0.015 0.000 0.900 132 Q CB 1.526 30.267 28.738 0.005 0.000 1.229 132 Q HN 0.477 nan 8.270 nan 0.000 0.439 133 C N 0.000 119.282 119.300 -0.031 0.000 2.653 133 C HA 0.000 4.461 4.460 0.001 0.000 0.325 133 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 133 C CB 0.000 27.714 27.740 -0.044 0.000 2.134 133 C HN 0.000 nan 8.230 nan 0.000 0.568