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 1tu1_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMTLYRLHE ADLEIPDAWQ DQSINIFKLP ASGPAREASF VISRDASQGD DATA SEQUENCE APFADYVARQ LENAEKQLPG FKLHKRWDIN IHGHAAVLLD YQWQREGRDL DATA SEQUENCE MLRQVFIERR PAVLITTLTT TPADLPHHEP AWKQAMQTLV PRPT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.838 174.900 -0.103 0.000 0.946 -1 G CA 0.000 45.047 45.100 -0.089 0.000 0.502 0 H N 2.627 121.670 119.070 -0.045 0.000 2.722 0 H HA 0.565 5.121 4.556 0.000 0.000 0.328 0 H C 0.525 175.799 175.328 -0.089 0.000 1.067 0 H CA 0.222 56.239 56.048 -0.051 0.000 1.447 0 H CB 1.809 31.551 29.762 -0.034 0.000 1.469 0 H HN 0.636 nan 8.280 nan 0.000 0.544 1 M N 1.929 121.570 119.600 0.068 0.000 2.593 1 M HA 0.485 4.965 4.480 0.000 0.000 0.290 1 M C -1.306 174.983 176.300 -0.018 0.000 1.244 1 M CA -0.663 54.610 55.300 -0.046 0.000 0.857 1 M CB 1.536 34.076 32.600 -0.100 0.000 1.738 1 M HN 0.306 nan 8.290 nan 0.000 0.461 2 T N 2.454 116.983 114.554 -0.042 0.000 2.893 2 T HA 0.592 4.942 4.350 0.000 0.000 0.293 2 T C -1.031 173.677 174.700 0.013 0.000 1.027 2 T CA -0.543 61.553 62.100 -0.007 0.000 0.988 2 T CB 1.888 70.759 68.868 0.006 0.000 1.043 2 T HN 0.736 nan 8.240 nan 0.000 0.461 3 L N 3.803 125.038 121.223 0.020 0.000 2.418 3 L HA 0.392 4.732 4.340 0.000 0.000 0.274 3 L C -0.960 175.958 176.870 0.079 0.000 1.135 3 L CA -0.120 54.741 54.840 0.035 0.000 0.870 3 L CB -0.251 41.813 42.059 0.008 0.000 1.154 3 L HN 0.665 nan 8.230 nan 0.000 0.462 4 Y N 5.510 125.799 120.300 -0.019 0.000 2.341 4 Y HA 0.563 5.113 4.550 0.000 0.000 0.337 4 Y C -0.253 175.653 175.900 0.009 0.000 1.014 4 Y CA -0.661 57.439 58.100 -0.000 0.000 1.111 4 Y CB 0.813 39.279 38.460 0.010 0.000 1.194 4 Y HN 0.588 nan 8.280 nan 0.000 0.462 5 R N 7.230 127.418 120.500 -0.519 0.000 2.338 5 R HA 0.609 4.949 4.340 0.000 0.000 0.317 5 R C -1.238 174.844 176.300 -0.364 0.000 0.968 5 R CA -0.791 55.124 56.100 -0.309 0.000 0.849 5 R CB 1.135 31.306 30.300 -0.215 0.000 1.128 5 R HN 0.745 nan 8.270 nan 0.000 0.448 6 L N -1.872 119.311 121.223 -0.067 0.000 2.257 6 L HA 0.538 4.878 4.340 0.000 0.000 0.257 6 L C 1.084 178.005 176.870 0.084 0.000 1.033 6 L CA -1.002 53.870 54.840 0.053 0.000 0.835 6 L CB 1.141 43.313 42.059 0.189 0.000 1.398 6 L HN 0.477 nan 8.230 nan 0.000 0.429 7 H N -0.268 118.825 119.070 0.038 0.000 2.423 7 H HA -0.013 4.543 4.556 -0.000 0.000 0.297 7 H C 1.128 176.476 175.328 0.034 0.000 1.075 7 H CA 2.392 58.462 56.048 0.037 0.000 1.342 7 H CB 0.445 30.247 29.762 0.066 0.000 1.395 7 H HN 0.826 nan 8.280 nan 0.000 0.530 8 E N -0.660 119.561 120.200 0.035 0.000 2.472 8 E HA 0.435 4.785 4.350 0.000 0.000 0.196 8 E C -0.201 176.393 176.600 -0.011 0.000 1.033 8 E CA 0.396 56.787 56.400 -0.015 0.000 0.886 8 E CB 1.234 30.970 29.700 0.060 0.000 0.944 8 E HN 0.464 nan 8.360 nan 0.000 0.492 9 A N 0.082 122.907 122.820 0.009 0.000 2.544 9 A HA 0.476 4.796 4.320 0.000 0.000 0.291 9 A C -1.793 175.811 177.584 0.033 0.000 1.055 9 A CA -0.962 51.087 52.037 0.021 0.000 0.651 9 A CB 1.027 20.054 19.000 0.046 0.000 1.296 9 A HN -0.033 nan 8.150 nan 0.000 0.431 10 D N 0.277 120.697 120.400 0.033 0.000 2.575 10 D HA 0.731 5.372 4.640 0.000 0.000 0.236 10 D C -0.764 175.574 176.300 0.063 0.000 1.075 10 D CA -0.004 54.024 54.000 0.046 0.000 0.860 10 D CB 2.339 43.147 40.800 0.013 0.000 1.475 10 D HN 0.947 nan 8.370 nan 0.000 0.474 11 L N -2.395 118.883 121.223 0.092 0.000 2.568 11 L HA 0.575 4.916 4.340 0.000 0.000 0.257 11 L C -1.125 175.773 176.870 0.047 0.000 1.024 11 L CA -0.951 53.925 54.840 0.061 0.000 0.854 11 L CB 2.397 44.496 42.059 0.066 0.000 1.460 11 L HN 0.064 nan 8.230 nan 0.000 0.409 12 E N 2.457 122.649 120.200 -0.012 0.000 2.194 12 E HA 0.451 4.801 4.350 0.000 0.000 0.284 12 E C -0.926 175.571 176.600 -0.172 0.000 1.035 12 E CA -0.537 55.826 56.400 -0.062 0.000 0.836 12 E CB 1.667 31.323 29.700 -0.072 0.000 1.070 12 E HN 0.313 nan 8.360 nan 0.000 0.401 13 I N 5.250 125.702 120.570 -0.197 0.000 2.378 13 I HA 0.253 4.423 4.170 0.000 0.000 0.291 13 I C -2.279 173.540 176.117 -0.498 0.000 0.992 13 I CA -2.986 58.056 61.300 -0.429 0.000 1.154 13 I CB 1.151 39.017 38.000 -0.224 0.000 1.315 13 I HN 0.167 nan 8.210 nan 0.000 0.448 14 P HA 0.031 nan 4.420 nan 0.000 0.264 14 P C 0.335 177.443 177.300 -0.319 0.000 1.193 14 P CA 0.090 62.834 63.100 -0.594 0.000 0.763 14 P CB 0.696 31.888 31.700 -0.847 0.000 0.810 15 D N 2.898 123.229 120.400 -0.114 0.000 2.265 15 D HA -0.160 4.480 4.640 0.000 0.000 0.208 15 D C 1.738 178.063 176.300 0.041 0.000 0.977 15 D CA 1.379 55.367 54.000 -0.021 0.000 0.871 15 D CB -0.302 40.494 40.800 -0.006 0.000 0.925 15 D HN 0.377 nan 8.370 nan 0.000 0.485 16 A N 0.135 122.995 122.820 0.068 0.000 2.119 16 A HA -0.064 4.256 4.320 0.000 0.000 0.217 16 A C 0.383 178.147 177.584 0.299 0.000 1.153 16 A CA 0.086 52.221 52.037 0.163 0.000 0.692 16 A CB -0.300 18.807 19.000 0.178 0.000 0.799 16 A HN 0.070 nan 8.150 nan 0.000 0.458 17 W N 0.085 121.383 121.300 -0.003 0.000 2.238 17 W HA 0.526 5.186 4.660 -0.000 0.000 0.321 17 W C 0.459 176.965 176.519 -0.021 0.000 1.293 17 W CA -1.028 56.306 57.345 -0.019 0.000 1.204 17 W CB 0.194 29.632 29.460 -0.038 0.000 1.167 17 W HN 0.158 nan 8.180 nan 0.000 0.553 18 Q N 2.546 122.444 119.800 0.164 0.000 2.294 18 Q HA 0.103 4.443 4.340 0.000 0.000 0.257 18 Q C -0.863 175.177 176.000 0.066 0.000 0.955 18 Q CA -0.085 55.771 55.803 0.089 0.000 0.936 18 Q CB 0.613 29.377 28.738 0.043 0.000 1.188 18 Q HN 0.311 nan 8.270 nan 0.000 0.420 19 D N 3.065 123.503 120.400 0.063 0.000 2.280 19 D HA 0.132 4.772 4.640 0.000 0.000 0.243 19 D C -0.656 175.667 176.300 0.037 0.000 1.129 19 D CA 0.093 54.115 54.000 0.037 0.000 0.848 19 D CB 0.752 41.584 40.800 0.054 0.000 1.107 19 D HN 0.637 nan 8.370 nan 0.000 0.471 20 Q N 1.787 121.599 119.800 0.020 0.000 2.115 20 Q HA 0.212 4.552 4.340 0.000 0.000 0.249 20 Q C -0.262 175.754 176.000 0.025 0.000 0.830 20 Q CA -0.448 55.369 55.803 0.024 0.000 1.104 20 Q CB 0.826 29.569 28.738 0.009 0.000 1.207 20 Q HN 0.304 nan 8.270 nan 0.000 0.464 21 S N 1.475 117.198 115.700 0.040 0.000 2.568 21 S HA 0.271 4.741 4.470 0.000 0.000 0.282 21 S C -0.185 174.445 174.600 0.050 0.000 1.338 21 S CA 0.062 58.293 58.200 0.053 0.000 1.045 21 S CB 0.659 63.928 63.200 0.115 0.000 0.873 21 S HN 0.395 nan 8.310 nan 0.000 0.516 22 I N 2.762 123.349 120.570 0.028 0.000 2.548 22 I HA 0.300 4.470 4.170 0.000 0.000 0.287 22 I C -1.267 174.837 176.117 -0.023 0.000 1.103 22 I CA -0.625 60.679 61.300 0.006 0.000 1.049 22 I CB 1.182 39.178 38.000 -0.007 0.000 1.232 22 I HN 0.493 nan 8.210 nan 0.000 0.429 23 N N 8.553 127.240 118.700 -0.021 0.000 2.455 23 N HA 0.547 5.287 4.740 0.000 0.000 0.280 23 N C -1.057 174.359 175.510 -0.156 0.000 1.055 23 N CA -0.126 52.870 53.050 -0.090 0.000 0.961 23 N CB 2.077 40.601 38.487 0.062 0.000 1.121 23 N HN 0.463 nan 8.380 nan 0.000 0.476 24 I N 2.181 122.515 120.570 -0.393 0.000 2.534 24 I HA 0.402 4.572 4.170 0.000 0.000 0.288 24 I C -1.224 174.580 176.117 -0.522 0.000 1.077 24 I CA -0.609 60.530 61.300 -0.268 0.000 1.051 24 I CB 1.322 39.228 38.000 -0.157 0.000 1.234 24 I HN 0.264 nan 8.210 nan 0.000 0.425 25 F N 4.576 124.579 119.950 0.090 0.000 2.547 25 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 25 F C 0.015 175.859 175.800 0.073 0.000 1.121 25 F CA -0.776 57.280 58.000 0.093 0.000 0.911 25 F CB 1.991 41.080 39.000 0.147 0.000 1.179 25 F HN 0.250 nan 8.300 nan 0.000 0.443 26 K N 3.743 124.255 120.400 0.186 0.000 2.234 26 K HA 0.556 4.876 4.320 0.000 0.000 0.277 26 K C -1.345 175.312 176.600 0.095 0.000 1.038 26 K CA -0.638 55.711 56.287 0.104 0.000 0.888 26 K CB 0.729 33.264 32.500 0.058 0.000 1.091 26 K HN 0.556 nan 8.250 nan 0.000 0.467 27 L N 7.349 128.595 121.223 0.038 0.000 2.276 27 L HA 0.339 4.679 4.340 0.000 0.000 0.286 27 L C -2.137 174.757 176.870 0.040 0.000 1.061 27 L CA -1.940 52.905 54.840 0.008 0.000 0.807 27 L CB 0.907 42.883 42.059 -0.138 0.000 1.177 27 L HN 0.592 nan 8.230 nan 0.000 0.429 28 P HA 0.141 nan 4.420 nan 0.000 0.271 28 P C -0.503 176.882 177.300 0.142 0.000 1.216 28 P CA -0.477 62.674 63.100 0.085 0.000 0.776 28 P CB 0.577 32.315 31.700 0.064 0.000 0.881 29 A N 2.506 125.384 122.820 0.097 0.000 2.583 29 A HA 0.285 4.605 4.320 0.000 0.000 0.231 29 A C 0.497 178.093 177.584 0.020 0.000 1.065 29 A CA 0.853 52.930 52.037 0.066 0.000 0.760 29 A CB -0.538 18.475 19.000 0.021 0.000 1.001 29 A HN 0.479 nan 8.150 nan 0.000 0.509 30 S N 0.643 116.312 115.700 -0.052 0.000 2.652 30 S HA 0.554 5.024 4.470 0.000 0.000 0.273 30 S C 0.517 175.021 174.600 -0.159 0.000 1.172 30 S CA 0.753 58.903 58.200 -0.083 0.000 1.009 30 S CB 0.176 63.331 63.200 -0.075 0.000 1.094 30 S HN 2.757 nan 8.310 nan 0.000 0.471 31 G N 6.713 115.447 108.800 -0.111 0.000 2.634 31 G HA2 -0.285 3.675 3.960 0.000 0.000 0.318 31 G HA3 -0.285 3.675 3.960 0.000 0.000 0.318 31 G C -1.007 173.796 174.900 -0.161 0.000 1.207 31 G CA 0.602 45.629 45.100 -0.123 0.000 0.987 31 G HN 0.691 nan 8.290 nan 0.000 0.547 32 P HA 0.391 nan 4.420 nan 0.000 0.227 32 P C 0.799 177.948 177.300 -0.252 0.000 1.161 32 P CA 1.585 64.553 63.100 -0.219 0.000 0.788 32 P CB -0.185 31.385 31.700 -0.217 0.000 0.822 33 A N 1.370 123.959 122.820 -0.385 0.000 2.354 33 A HA 0.410 4.731 4.320 0.000 0.000 0.269 33 A C 0.766 178.293 177.584 -0.094 0.000 1.109 33 A CA -0.597 51.268 52.037 -0.287 0.000 0.800 33 A CB 0.185 18.907 19.000 -0.464 0.000 1.045 33 A HN 0.215 nan 8.150 nan 0.000 0.489 34 R N 1.955 122.453 120.500 -0.003 0.000 2.531 34 R HA 0.449 4.789 4.340 0.000 0.000 0.260 34 R C 0.139 176.524 176.300 0.141 0.000 1.144 34 R CA -0.677 55.447 56.100 0.039 0.000 1.171 34 R CB 0.240 30.546 30.300 0.009 0.000 1.199 34 R HN 0.696 nan 8.270 nan 0.000 0.594 35 E N 0.388 120.634 120.200 0.078 0.000 2.438 35 E HA 0.205 4.556 4.350 0.000 0.000 0.261 35 E C -0.820 175.769 176.600 -0.018 0.000 1.103 35 E CA -0.170 56.260 56.400 0.052 0.000 0.959 35 E CB 0.612 30.324 29.700 0.020 0.000 0.958 35 E HN 0.667 nan 8.360 nan 0.000 0.447 36 A N 1.191 123.913 122.820 -0.164 0.000 2.524 36 A HA 0.648 4.968 4.320 0.000 0.000 0.286 36 A C -0.847 176.680 177.584 -0.095 0.000 1.203 36 A CA -0.210 51.699 52.037 -0.213 0.000 0.736 36 A CB 1.426 20.098 19.000 -0.547 0.000 1.322 36 A HN 0.876 nan 8.150 nan 0.000 0.424 37 S N -0.727 114.956 115.700 -0.028 0.000 2.548 37 S HA 0.770 5.240 4.470 0.000 0.000 0.286 37 S C -1.204 173.497 174.600 0.170 0.000 1.098 37 S CA -0.420 57.822 58.200 0.069 0.000 0.930 37 S CB 1.407 64.635 63.200 0.047 0.000 1.070 37 S HN 1.361 nan 8.310 nan 0.000 0.480 38 F N 2.541 122.546 119.950 0.092 0.000 2.460 38 F HA 0.707 5.234 4.527 0.001 0.000 0.341 38 F C -1.332 174.585 175.800 0.194 0.000 1.130 38 F CA -0.653 57.434 58.000 0.145 0.000 0.962 38 F CB 1.387 40.481 39.000 0.156 0.000 1.171 38 F HN 0.560 nan 8.300 nan 0.000 0.436 39 V N 7.407 127.123 119.914 -0.330 0.000 2.604 39 V HA 0.471 4.591 4.120 0.000 0.000 0.305 39 V C -0.199 175.680 176.094 -0.357 0.000 1.043 39 V CA -0.804 61.364 62.300 -0.219 0.000 0.888 39 V CB 2.008 33.766 31.823 -0.109 0.000 0.995 39 V HN 0.583 nan 8.190 nan 0.000 0.429 40 I N 4.377 124.839 120.570 -0.180 0.000 2.355 40 I HA 0.582 4.752 4.170 0.000 0.000 0.288 40 I C 0.250 176.338 176.117 -0.049 0.000 0.999 40 I CA -0.002 61.222 61.300 -0.127 0.000 1.163 40 I CB 1.736 39.728 38.000 -0.013 0.000 1.316 40 I HN 0.761 nan 8.210 nan 0.000 0.454 41 S N 5.806 121.481 115.700 -0.042 0.000 2.709 41 S HA 0.844 5.314 4.470 0.000 0.000 0.302 41 S C -0.591 174.032 174.600 0.039 0.000 1.127 41 S CA -1.075 57.128 58.200 0.006 0.000 0.905 41 S CB 2.342 65.545 63.200 0.005 0.000 1.151 41 S HN 0.511 nan 8.310 nan 0.000 0.510 42 R N 0.300 120.839 120.500 0.065 0.000 2.750 42 R HA 0.712 5.052 4.340 0.000 0.000 0.281 42 R C -1.769 174.596 176.300 0.107 0.000 0.972 42 R CA -0.501 55.650 56.100 0.085 0.000 0.912 42 R CB 1.398 31.747 30.300 0.081 0.000 1.187 42 R HN 0.730 nan 8.270 nan 0.000 0.464 43 D N 1.054 121.530 120.400 0.127 0.000 2.473 43 D HA 0.339 4.979 4.640 0.000 0.000 0.253 43 D C -0.442 175.915 176.300 0.096 0.000 1.233 43 D CA -0.442 53.653 54.000 0.157 0.000 0.908 43 D CB 1.786 42.765 40.800 0.298 0.000 1.170 43 D HN 0.579 nan 8.370 nan 0.000 0.558 44 A N 2.477 125.348 122.820 0.084 0.000 2.302 44 A HA 0.093 4.413 4.320 0.000 0.000 0.219 44 A C 1.437 179.056 177.584 0.058 0.000 1.243 44 A CA 0.471 52.541 52.037 0.056 0.000 0.856 44 A CB -0.178 18.855 19.000 0.055 0.000 0.893 44 A HN 0.425 nan 8.150 nan 0.000 0.491 45 S N -1.301 114.456 115.700 0.094 0.000 2.556 45 S HA -0.015 4.455 4.470 0.000 0.000 0.216 45 S C 1.560 176.236 174.600 0.128 0.000 0.970 45 S CA 0.525 58.795 58.200 0.116 0.000 0.912 45 S CB -0.120 63.173 63.200 0.154 0.000 0.790 45 S HN 0.631 nan 8.310 nan 0.000 0.504 46 Q N 1.696 121.521 119.800 0.042 0.000 2.061 46 Q HA 0.099 4.439 4.340 0.000 0.000 0.204 46 Q C 1.540 177.579 176.000 0.065 0.000 0.984 46 Q CA 1.529 57.344 55.803 0.021 0.000 0.846 46 Q CB -0.834 27.812 28.738 -0.152 0.000 0.902 46 Q HN 0.748 nan 8.270 nan 0.000 0.421 47 G N 0.471 109.295 108.800 0.039 0.000 2.583 47 G HA2 -0.327 3.633 3.960 0.000 0.000 0.292 47 G HA3 -0.327 3.633 3.960 0.000 0.000 0.292 47 G C -0.110 174.810 174.900 0.034 0.000 1.203 47 G CA 0.287 45.409 45.100 0.037 0.000 0.987 47 G HN 0.519 nan 8.290 nan 0.000 0.554 48 D N 1.917 122.339 120.400 0.036 0.000 2.368 48 D HA 0.497 5.137 4.640 0.000 0.000 0.218 48 D C 1.248 177.575 176.300 0.046 0.000 1.112 48 D CA 0.760 54.780 54.000 0.034 0.000 0.834 48 D CB 0.123 40.938 40.800 0.025 0.000 0.953 48 D HN 0.824 nan 8.370 nan 0.000 0.505 49 A N 1.870 124.727 122.820 0.061 0.000 2.462 49 A HA 0.361 4.681 4.320 0.000 0.000 0.243 49 A C -2.159 175.483 177.584 0.097 0.000 1.076 49 A CA -0.847 51.234 52.037 0.073 0.000 0.773 49 A CB -0.016 19.038 19.000 0.089 0.000 1.010 49 A HN -0.086 nan 8.150 nan 0.000 0.493 50 P HA -0.023 nan 4.420 nan 0.000 0.265 50 P C 0.538 177.945 177.300 0.177 0.000 1.187 50 P CA 0.012 63.181 63.100 0.116 0.000 0.766 50 P CB 0.207 31.954 31.700 0.078 0.000 0.820 51 F N 4.070 124.058 119.950 0.063 0.000 2.161 51 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 51 F C 2.116 177.993 175.800 0.129 0.000 1.089 51 F CA 1.997 60.059 58.000 0.104 0.000 1.282 51 F CB -0.845 38.202 39.000 0.078 0.000 1.010 51 F HN 0.366 nan 8.300 nan 0.000 0.485 52 A N 0.049 122.893 122.820 0.039 0.000 1.908 52 A HA -0.236 4.084 4.320 0.000 0.000 0.218 52 A C 1.997 179.503 177.584 -0.131 0.000 1.181 52 A CA 2.161 54.150 52.037 -0.080 0.000 0.627 52 A CB -1.037 17.971 19.000 0.013 0.000 0.818 52 A HN 0.431 nan 8.150 nan 0.000 0.445 53 D N -1.879 118.487 120.400 -0.058 0.000 2.144 53 D HA -0.134 4.506 4.640 0.000 0.000 0.200 53 D C 1.665 177.896 176.300 -0.115 0.000 0.978 53 D CA 1.511 55.469 54.000 -0.069 0.000 0.833 53 D CB -0.519 40.272 40.800 -0.015 0.000 0.961 53 D HN 0.641 nan 8.370 nan 0.000 0.470 54 Y N 1.667 121.848 120.300 -0.198 0.000 2.097 54 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 54 Y C 2.142 177.808 175.900 -0.391 0.000 1.152 54 Y CA 1.394 59.355 58.100 -0.232 0.000 1.136 54 Y CB -0.451 37.916 38.460 -0.155 0.000 0.975 54 Y HN -0.185 nan 8.280 nan 0.000 0.498 55 V N 0.805 120.336 119.914 -0.638 0.000 2.295 55 V HA -0.324 3.797 4.120 0.000 0.000 0.246 55 V C 2.762 178.503 176.094 -0.589 0.000 1.049 55 V CA 1.836 63.654 62.300 -0.804 0.000 1.024 55 V CB -1.693 29.726 31.823 -0.674 0.000 0.648 55 V HN 0.608 nan 8.190 nan 0.000 0.447 56 A N 0.203 122.794 122.820 -0.382 0.000 1.917 56 A HA -0.316 4.004 4.320 0.000 0.000 0.219 56 A C 2.387 179.788 177.584 -0.306 0.000 1.182 56 A CA 2.385 54.256 52.037 -0.276 0.000 0.633 56 A CB -0.634 18.259 19.000 -0.179 0.000 0.819 56 A HN 0.528 nan 8.150 nan 0.000 0.448 57 R N -0.930 119.367 120.500 -0.338 0.000 2.083 57 R HA -0.205 4.135 4.340 0.000 0.000 0.237 57 R C 2.292 178.360 176.300 -0.387 0.000 1.137 57 R CA 1.862 57.769 56.100 -0.322 0.000 0.951 57 R CB -0.287 29.835 30.300 -0.298 0.000 0.851 57 R HN 0.493 nan 8.270 nan 0.000 0.434 58 Q N 0.514 119.974 119.800 -0.568 0.000 2.096 58 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 58 Q C 2.100 177.876 176.000 -0.373 0.000 0.982 58 Q CA 1.291 56.784 55.803 -0.516 0.000 0.850 58 Q CB -0.535 27.686 28.738 -0.861 0.000 0.901 58 Q HN 0.341 nan 8.270 nan 0.000 0.422 59 L N 0.994 121.988 121.223 -0.382 0.000 2.109 59 L HA -0.113 4.228 4.340 0.000 0.000 0.207 59 L C 2.207 178.847 176.870 -0.383 0.000 1.086 59 L CA 1.980 56.630 54.840 -0.316 0.000 0.760 59 L CB -0.587 41.338 42.059 -0.224 0.000 0.910 59 L HN 0.103 nan 8.230 nan 0.000 0.437 60 E N -0.054 119.949 120.200 -0.329 0.000 2.051 60 E HA -0.233 4.117 4.350 0.000 0.000 0.192 60 E C 1.959 178.351 176.600 -0.347 0.000 0.991 60 E CA 1.689 57.901 56.400 -0.313 0.000 0.799 60 E CB -0.207 29.352 29.700 -0.235 0.000 0.748 60 E HN 0.517 nan 8.360 nan 0.000 0.449 61 N N 0.485 119.002 118.700 -0.305 0.000 2.036 61 N HA -0.203 4.537 4.740 0.000 0.000 0.195 61 N C 1.680 176.987 175.510 -0.339 0.000 1.037 61 N CA 1.852 54.741 53.050 -0.269 0.000 0.855 61 N CB -0.945 37.415 38.487 -0.212 0.000 1.033 61 N HN 0.331 nan 8.380 nan 0.000 0.423 62 A N 0.866 123.440 122.820 -0.411 0.000 1.908 62 A HA -0.217 4.103 4.320 0.000 0.000 0.218 62 A C 2.172 179.256 177.584 -0.834 0.000 1.181 62 A CA 1.963 53.692 52.037 -0.513 0.000 0.627 62 A CB -0.718 17.927 19.000 -0.592 0.000 0.818 62 A HN 0.510 nan 8.150 nan 0.000 0.445 63 E N -0.474 119.003 120.200 -1.204 0.000 2.204 63 E HA -0.140 4.210 4.350 0.000 0.000 0.194 63 E C 1.742 177.954 176.600 -0.647 0.000 0.989 63 E CA 1.218 56.701 56.400 -1.529 0.000 0.824 63 E CB 0.001 29.058 29.700 -1.071 0.000 0.756 63 E HN 0.550 nan 8.360 nan 0.000 0.477 64 K N -0.536 119.602 120.400 -0.438 0.000 2.352 64 K HA 0.064 4.384 4.320 0.000 0.000 0.194 64 K C 1.596 178.084 176.600 -0.187 0.000 1.038 64 K CA 0.339 56.477 56.287 -0.249 0.000 1.023 64 K CB 0.465 32.841 32.500 -0.206 0.000 0.840 64 K HN 0.168 nan 8.250 nan 0.000 0.519 65 Q N 0.061 119.727 119.800 -0.223 0.000 2.317 65 Q HA 0.237 4.578 4.340 0.000 0.000 0.220 65 Q C -0.073 175.820 176.000 -0.178 0.000 0.873 65 Q CA 0.009 55.706 55.803 -0.177 0.000 0.936 65 Q CB 0.868 29.489 28.738 -0.195 0.000 1.105 65 Q HN 0.084 nan 8.270 nan 0.000 0.520 66 L N 2.746 123.867 121.223 -0.170 0.000 2.276 66 L HA 0.438 4.778 4.340 0.000 0.000 0.286 66 L C -2.379 174.591 176.870 0.165 0.000 1.024 66 L CA -2.273 52.472 54.840 -0.158 0.000 0.826 66 L CB 1.052 42.910 42.059 -0.336 0.000 1.211 66 L HN -0.209 nan 8.230 nan 0.000 0.422 67 P HA 0.030 nan 4.420 nan 0.000 0.262 67 P C 0.859 178.374 177.300 0.359 0.000 1.182 67 P CA 0.588 63.855 63.100 0.279 0.000 0.761 67 P CB 0.709 32.576 31.700 0.279 0.000 0.795 68 G N 2.587 111.543 108.800 0.259 0.000 2.143 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 68 G C 0.054 175.127 174.900 0.288 0.000 0.991 68 G CA -0.458 44.781 45.100 0.232 0.000 0.689 68 G HN 0.561 nan 8.290 nan 0.000 0.522 69 F N 1.336 121.398 119.950 0.188 0.000 2.602 69 F HA 0.451 4.979 4.527 0.000 0.000 0.385 69 F C 0.657 176.539 175.800 0.138 0.000 1.063 69 F CA 0.847 58.956 58.000 0.182 0.000 1.233 69 F CB 0.507 39.541 39.000 0.058 0.000 1.067 69 F HN 0.168 nan 8.300 nan 0.000 0.564 70 K N 7.592 127.700 120.400 -0.486 0.000 2.565 70 K HA 0.387 4.708 4.320 0.000 0.000 0.249 70 K C -1.954 174.330 176.600 -0.527 0.000 0.958 70 K CA -1.040 55.041 56.287 -0.342 0.000 0.806 70 K CB 1.332 33.763 32.500 -0.115 0.000 1.194 70 K HN 0.668 nan 8.250 nan 0.000 0.434 71 L N 4.607 125.623 121.223 -0.345 0.000 2.319 71 L HA 0.271 4.611 4.340 0.000 0.000 0.280 71 L C 0.141 176.976 176.870 -0.059 0.000 1.099 71 L CA 0.626 55.419 54.840 -0.078 0.000 0.828 71 L CB 0.624 42.785 42.059 0.170 0.000 1.150 71 L HN 0.804 nan 8.230 nan 0.000 0.442 72 H N 2.947 121.994 119.070 -0.038 0.000 2.439 72 H HA 0.363 4.919 4.556 0.001 0.000 0.299 72 H C -0.221 175.101 175.328 -0.009 0.000 1.033 72 H CA 0.544 56.572 56.048 -0.034 0.000 1.348 72 H CB 0.399 30.115 29.762 -0.077 0.000 1.449 72 H HN 0.468 nan 8.280 nan 0.000 0.544 73 K N 0.084 120.544 120.400 0.100 0.000 2.527 73 K HA 0.439 4.759 4.320 0.000 0.000 0.260 73 K C -1.087 175.553 176.600 0.066 0.000 0.937 73 K CA -0.848 55.454 56.287 0.025 0.000 0.826 73 K CB 3.294 35.632 32.500 -0.271 0.000 1.359 73 K HN -0.059 nan 8.250 nan 0.000 0.434 74 R N 2.453 123.063 120.500 0.183 0.000 2.502 74 R HA 0.336 4.676 4.340 0.000 0.000 0.298 74 R C -1.867 174.728 176.300 0.492 0.000 1.018 74 R CA -0.541 55.706 56.100 0.245 0.000 0.899 74 R CB 0.922 31.342 30.300 0.200 0.000 1.181 74 R HN 0.505 nan 8.270 nan 0.000 0.444 75 W N 3.144 124.526 121.300 0.137 0.000 2.683 75 W HA 0.330 4.990 4.660 0.000 0.000 0.329 75 W C -0.860 175.749 176.519 0.149 0.000 1.037 75 W CA -1.038 56.384 57.345 0.129 0.000 1.232 75 W CB 1.783 31.323 29.460 0.133 0.000 1.390 75 W HN 0.413 nan 8.180 nan 0.000 0.465 76 D N 4.385 124.974 120.400 0.316 0.000 2.295 76 D HA 0.443 5.083 4.640 0.000 0.000 0.248 76 D C 0.300 176.733 176.300 0.221 0.000 1.154 76 D CA 0.143 54.292 54.000 0.248 0.000 0.857 76 D CB 0.925 41.828 40.800 0.172 0.000 1.117 76 D HN 0.348 nan 8.370 nan 0.000 0.468 77 I N -1.031 119.687 120.570 0.246 0.000 3.174 77 I HA 0.595 4.765 4.170 0.000 0.000 0.313 77 I C -0.869 175.351 176.117 0.171 0.000 1.155 77 I CA -1.228 60.192 61.300 0.201 0.000 0.977 77 I CB 2.442 40.594 38.000 0.254 0.000 1.248 77 I HN -0.054 nan 8.210 nan 0.000 0.453 78 N N 2.434 121.205 118.700 0.118 0.000 2.399 78 N HA 0.546 5.286 4.740 0.000 0.000 0.280 78 N C -1.753 173.792 175.510 0.058 0.000 1.008 78 N CA -0.534 52.568 53.050 0.087 0.000 0.894 78 N CB 1.583 40.100 38.487 0.051 0.000 1.273 78 N HN 0.736 nan 8.380 nan 0.000 0.486 79 I N 3.955 124.579 120.570 0.090 0.000 2.428 79 I HA 0.232 4.403 4.170 0.000 0.000 0.279 79 I C -0.036 176.169 176.117 0.147 0.000 1.040 79 I CA -0.602 60.737 61.300 0.064 0.000 1.171 79 I CB 0.287 38.345 38.000 0.097 0.000 1.312 79 I HN 0.639 nan 8.210 nan 0.000 0.470 80 H N 4.482 123.598 119.070 0.076 0.000 2.756 80 H HA -0.190 4.366 4.556 -0.000 0.000 0.315 80 H C 1.368 176.816 175.328 0.201 0.000 1.210 80 H CA 0.914 57.023 56.048 0.101 0.000 1.150 80 H CB -1.068 28.724 29.762 0.051 0.000 1.463 80 H HN 1.101 nan 8.280 nan 0.000 0.427 81 G N -0.548 108.354 108.800 0.168 0.000 2.267 81 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 81 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 81 G C 0.030 174.954 174.900 0.041 0.000 0.998 81 G CA 0.658 45.811 45.100 0.088 0.000 0.620 81 G HN 0.697 nan 8.290 nan 0.000 0.529 82 H N 1.456 120.531 119.070 0.009 0.000 2.690 82 H HA 0.627 5.183 4.556 0.000 0.000 0.314 82 H C 0.906 176.204 175.328 -0.051 0.000 1.069 82 H CA 0.337 56.360 56.048 -0.042 0.000 1.436 82 H CB 1.118 30.859 29.762 -0.034 0.000 1.462 82 H HN 0.636 nan 8.280 nan 0.000 0.511 83 A N 2.729 125.519 122.820 -0.051 0.000 2.498 83 A HA 0.538 4.859 4.320 0.000 0.000 0.239 83 A C 0.152 177.756 177.584 0.032 0.000 1.068 83 A CA 0.469 52.496 52.037 -0.017 0.000 0.766 83 A CB -0.186 18.768 19.000 -0.076 0.000 1.003 83 A HN 0.849 nan 8.150 nan 0.000 0.497 84 A N 1.502 124.495 122.820 0.288 0.000 2.594 84 A HA 0.675 4.995 4.320 0.000 0.000 0.295 84 A C -1.163 176.715 177.584 0.490 0.000 1.071 84 A CA -0.428 51.873 52.037 0.440 0.000 0.685 84 A CB 1.437 20.616 19.000 0.299 0.000 1.285 84 A HN 1.423 nan 8.150 nan 0.000 0.405 85 V N 1.562 121.802 119.914 0.542 0.000 2.577 85 V HA 0.507 4.627 4.120 0.000 0.000 0.303 85 V C -0.518 175.847 176.094 0.452 0.000 1.042 85 V CA -0.393 62.168 62.300 0.435 0.000 0.872 85 V CB 1.567 33.579 31.823 0.314 0.000 0.998 85 V HN 0.884 nan 8.190 nan 0.000 0.423 86 L N 6.006 127.454 121.223 0.374 0.000 2.275 86 L HA 0.656 4.996 4.340 0.000 0.000 0.288 86 L C -1.124 175.879 176.870 0.221 0.000 1.046 86 L CA -0.286 54.727 54.840 0.287 0.000 0.805 86 L CB 0.888 43.079 42.059 0.221 0.000 1.193 86 L HN 0.571 nan 8.230 nan 0.000 0.426 87 L N 4.627 125.996 121.223 0.244 0.000 2.333 87 L HA 0.478 4.818 4.340 0.000 0.000 0.280 87 L C -1.112 175.827 176.870 0.115 0.000 1.004 87 L CA -0.767 54.221 54.840 0.247 0.000 0.820 87 L CB 1.746 44.088 42.059 0.471 0.000 1.247 87 L HN 0.532 nan 8.230 nan 0.000 0.416 88 D N 2.872 123.283 120.400 0.019 0.000 2.303 88 D HA 0.489 5.129 4.640 0.000 0.000 0.236 88 D C -1.097 175.241 176.300 0.064 0.000 1.068 88 D CA 0.228 54.164 54.000 -0.107 0.000 0.830 88 D CB 1.268 41.944 40.800 -0.207 0.000 1.109 88 D HN 0.308 nan 8.370 nan 0.000 0.496 89 Y N -0.371 119.882 120.300 -0.078 0.000 2.571 89 Y HA 0.485 5.035 4.550 0.001 0.000 0.341 89 Y C -0.825 175.006 175.900 -0.116 0.000 1.076 89 Y CA -1.311 56.711 58.100 -0.130 0.000 1.029 89 Y CB 1.036 39.325 38.460 -0.284 0.000 1.308 89 Y HN 0.245 nan 8.280 nan 0.000 0.461 90 Q N 3.364 123.176 119.800 0.020 0.000 2.297 90 Q HA 0.731 5.071 4.340 0.000 0.000 0.268 90 Q C -1.370 174.784 176.000 0.257 0.000 1.045 90 Q CA -0.742 55.092 55.803 0.051 0.000 0.861 90 Q CB 3.032 31.757 28.738 -0.021 0.000 1.344 90 Q HN 0.965 nan 8.270 nan 0.000 0.452 91 W N 0.181 121.504 121.300 0.037 0.000 3.042 91 W HA 0.440 5.100 4.660 0.001 0.000 0.342 91 W C -2.036 174.516 176.519 0.056 0.000 1.240 91 W CA -0.854 56.546 57.345 0.091 0.000 1.166 91 W CB 1.277 30.854 29.460 0.195 0.000 1.469 91 W HN 0.826 nan 8.180 nan 0.000 0.579 92 Q N 2.693 122.526 119.800 0.055 0.000 2.348 92 Q HA 0.380 4.720 4.340 0.000 0.000 0.265 92 Q C -0.928 174.895 176.000 -0.296 0.000 0.998 92 Q CA -0.541 55.156 55.803 -0.177 0.000 0.831 92 Q CB 1.826 30.557 28.738 -0.012 0.000 1.251 92 Q HN 0.562 nan 8.270 nan 0.000 0.456 93 R N 3.812 123.964 120.500 -0.580 0.000 2.337 93 R HA 0.165 4.505 4.340 0.000 0.000 0.319 93 R C -0.828 175.346 176.300 -0.209 0.000 0.954 93 R CA 0.080 55.893 56.100 -0.478 0.000 0.840 93 R CB 0.589 30.393 30.300 -0.826 0.000 1.164 93 R HN 0.836 nan 8.270 nan 0.000 0.472 94 E N 2.867 123.021 120.200 -0.076 0.000 2.320 94 E HA -0.241 4.109 4.350 0.000 0.000 0.234 94 E C 0.573 177.139 176.600 -0.056 0.000 1.183 94 E CA 0.606 56.980 56.400 -0.043 0.000 0.713 94 E CB -1.258 28.417 29.700 -0.041 0.000 1.226 94 E HN 1.199 nan 8.360 nan 0.000 0.382 95 G N -0.548 108.221 108.800 -0.052 0.000 2.220 95 G HA2 -0.376 3.584 3.960 0.000 0.000 0.269 95 G HA3 -0.376 3.584 3.960 0.000 0.000 0.269 95 G C 0.263 175.118 174.900 -0.074 0.000 0.977 95 G CA 0.698 45.770 45.100 -0.048 0.000 0.634 95 G HN 0.164 nan 8.290 nan 0.000 0.539 96 R N 1.020 121.449 120.500 -0.119 0.000 2.460 96 R HA 0.463 4.803 4.340 0.000 0.000 0.303 96 R C -0.730 175.446 176.300 -0.207 0.000 0.968 96 R CA -1.065 54.952 56.100 -0.138 0.000 0.889 96 R CB 0.828 31.050 30.300 -0.130 0.000 1.123 96 R HN 0.197 nan 8.270 nan 0.000 0.455 97 D N 3.226 123.526 120.400 -0.167 0.000 2.348 97 D HA 0.203 4.843 4.640 0.000 0.000 0.253 97 D C 0.053 176.210 176.300 -0.239 0.000 1.161 97 D CA 0.070 53.957 54.000 -0.189 0.000 0.876 97 D CB 1.200 41.936 40.800 -0.108 0.000 1.160 97 D HN 0.181 nan 8.370 nan 0.000 0.459 98 L N 2.315 123.325 121.223 -0.355 0.000 2.317 98 L HA 0.441 4.781 4.340 0.000 0.000 0.281 98 L C -0.068 176.677 176.870 -0.208 0.000 1.024 98 L CA -0.916 53.733 54.840 -0.318 0.000 0.810 98 L CB 1.658 43.424 42.059 -0.488 0.000 1.240 98 L HN 0.161 nan 8.230 nan 0.000 0.427 99 M N 3.870 123.362 119.600 -0.180 0.000 2.227 99 M HA 0.533 5.013 4.480 0.000 0.000 0.335 99 M C -1.572 174.584 176.300 -0.240 0.000 1.053 99 M CA -0.207 54.960 55.300 -0.221 0.000 0.973 99 M CB 1.323 33.777 32.600 -0.244 0.000 1.623 99 M HN 0.285 nan 8.290 nan 0.000 0.434 100 L N 4.525 125.525 121.223 -0.371 0.000 2.341 100 L HA 0.632 4.972 4.340 0.000 0.000 0.278 100 L C -0.528 176.061 176.870 -0.467 0.000 1.005 100 L CA -0.248 54.330 54.840 -0.437 0.000 0.818 100 L CB 1.901 43.575 42.059 -0.642 0.000 1.259 100 L HN 0.715 nan 8.230 nan 0.000 0.418 101 R N 2.922 123.213 120.500 -0.349 0.000 2.320 101 R HA 0.499 4.839 4.340 0.000 0.000 0.319 101 R C -1.048 175.163 176.300 -0.148 0.000 0.969 101 R CA -0.419 55.480 56.100 -0.334 0.000 0.857 101 R CB 0.888 30.831 30.300 -0.594 0.000 1.160 101 R HN 0.718 nan 8.270 nan 0.000 0.491 102 Q N 3.708 123.476 119.800 -0.054 0.000 2.330 102 Q HA 0.417 4.757 4.340 0.000 0.000 0.269 102 Q C -1.607 174.410 176.000 0.030 0.000 1.022 102 Q CA -0.860 54.921 55.803 -0.036 0.000 0.796 102 Q CB 2.255 30.990 28.738 -0.006 0.000 1.271 102 Q HN 0.444 nan 8.270 nan 0.000 0.450 103 V N 4.856 124.762 119.914 -0.012 0.000 2.409 103 V HA 0.469 4.589 4.120 0.000 0.000 0.291 103 V C -0.864 175.207 176.094 -0.038 0.000 1.020 103 V CA -0.573 61.797 62.300 0.117 0.000 0.848 103 V CB 0.975 32.946 31.823 0.248 0.000 0.990 103 V HN 0.655 nan 8.190 nan 0.000 0.430 104 F N 5.083 125.214 119.950 0.303 0.000 2.410 104 F HA 0.625 5.153 4.527 0.001 0.000 0.349 104 F C 0.256 176.335 175.800 0.465 0.000 1.117 104 F CA -0.496 57.743 58.000 0.397 0.000 1.104 104 F CB 1.207 40.487 39.000 0.467 0.000 1.122 104 F HN 0.252 nan 8.300 nan 0.000 0.483 105 I N 2.588 123.425 120.570 0.445 0.000 2.410 105 I HA 0.193 4.363 4.170 0.000 0.000 0.286 105 I C -0.194 175.948 176.117 0.041 0.000 1.009 105 I CA -0.732 60.696 61.300 0.214 0.000 1.111 105 I CB 1.690 39.757 38.000 0.111 0.000 1.262 105 I HN 0.600 nan 8.210 nan 0.000 0.443 106 E N 7.553 127.516 120.200 -0.394 0.000 2.366 106 E HA 0.224 4.574 4.350 0.000 0.000 0.266 106 E C -0.486 176.035 176.600 -0.133 0.000 1.015 106 E CA 0.102 56.150 56.400 -0.587 0.000 0.906 106 E CB 0.871 29.868 29.700 -1.170 0.000 0.979 106 E HN 0.498 nan 8.360 nan 0.000 0.443 107 R N 2.935 123.395 120.500 -0.066 0.000 2.692 107 R HA 0.354 4.694 4.340 0.000 0.000 0.269 107 R C -1.329 174.963 176.300 -0.012 0.000 1.030 107 R CA -0.830 55.283 56.100 0.022 0.000 0.882 107 R CB 1.106 31.453 30.300 0.079 0.000 1.250 107 R HN 0.439 nan 8.270 nan 0.000 0.465 108 R N 2.030 122.530 120.500 -0.001 0.000 2.637 108 R HA 0.337 4.677 4.340 0.000 0.000 0.291 108 R C -1.918 174.390 176.300 0.013 0.000 0.963 108 R CA -1.963 54.135 56.100 -0.003 0.000 0.901 108 R CB 1.723 32.015 30.300 -0.013 0.000 1.160 108 R HN 0.518 nan 8.270 nan 0.000 0.457 109 P HA 0.106 nan 4.420 nan 0.000 0.241 109 P C -0.487 176.823 177.300 0.017 0.000 1.191 109 P CA 0.428 63.537 63.100 0.016 0.000 0.771 109 P CB 0.673 32.388 31.700 0.024 0.000 0.929 110 A N -0.296 122.537 122.820 0.023 0.000 2.455 110 A HA 0.476 4.796 4.320 0.000 0.000 0.300 110 A C -0.510 177.088 177.584 0.024 0.000 1.040 110 A CA -0.594 51.459 52.037 0.025 0.000 0.697 110 A CB 1.525 20.556 19.000 0.052 0.000 1.265 110 A HN -0.160 nan 8.150 nan 0.000 0.407 111 V N 2.193 122.110 119.914 0.006 0.000 2.694 111 V HA 0.058 4.178 4.120 0.000 0.000 0.306 111 V C 0.189 176.348 176.094 0.108 0.000 1.054 111 V CA 0.298 62.628 62.300 0.050 0.000 1.161 111 V CB 0.720 32.551 31.823 0.013 0.000 0.916 111 V HN 0.726 nan 8.190 nan 0.000 0.490 112 L N 7.241 128.529 121.223 0.108 0.000 2.264 112 L HA 0.564 4.904 4.340 0.000 0.000 0.289 112 L C -0.317 176.603 176.870 0.085 0.000 1.044 112 L CA 0.434 55.321 54.840 0.078 0.000 0.807 112 L CB 0.863 42.946 42.059 0.039 0.000 1.192 112 L HN 0.495 nan 8.230 nan 0.000 0.425 113 I N 3.894 124.480 120.570 0.025 0.000 2.404 113 I HA 0.424 4.594 4.170 0.000 0.000 0.293 113 I C -0.027 175.999 176.117 -0.152 0.000 0.992 113 I CA -0.539 60.701 61.300 -0.100 0.000 1.149 113 I CB 1.973 39.882 38.000 -0.150 0.000 1.315 113 I HN 0.630 nan 8.210 nan 0.000 0.446 114 T N 1.005 115.454 114.554 -0.175 0.000 2.823 114 T HA 0.624 4.974 4.350 0.000 0.000 0.279 114 T C -0.332 174.232 174.700 -0.227 0.000 0.998 114 T CA -0.589 61.346 62.100 -0.275 0.000 0.994 114 T CB 1.646 70.404 68.868 -0.183 0.000 0.960 114 T HN 0.505 nan 8.240 nan 0.000 0.448 115 T N 3.914 118.277 114.554 -0.318 0.000 2.949 115 T HA 0.433 4.783 4.350 0.000 0.000 0.300 115 T C -0.980 173.674 174.700 -0.076 0.000 0.988 115 T CA -0.619 61.390 62.100 -0.152 0.000 0.993 115 T CB 1.074 69.865 68.868 -0.128 0.000 0.984 115 T HN 0.705 nan 8.240 nan 0.000 0.442 116 L N 4.144 125.400 121.223 0.055 0.000 2.260 116 L HA 0.588 4.928 4.340 0.000 0.000 0.289 116 L C -0.196 176.650 176.870 -0.039 0.000 1.057 116 L CA 0.340 55.245 54.840 0.107 0.000 0.811 116 L CB 0.794 42.901 42.059 0.080 0.000 1.184 116 L HN 0.561 nan 8.230 nan 0.000 0.429 117 T N 4.167 118.709 114.554 -0.020 0.000 2.758 117 T HA 0.611 4.961 4.350 0.000 0.000 0.285 117 T C -0.056 174.606 174.700 -0.063 0.000 0.981 117 T CA -0.278 61.795 62.100 -0.045 0.000 0.965 117 T CB 1.309 70.176 68.868 -0.002 0.000 0.927 117 T HN 0.817 nan 8.240 nan 0.000 0.448 118 T N 1.369 115.874 114.554 -0.082 0.000 2.606 118 T HA 0.732 5.082 4.350 0.000 0.000 0.280 118 T C -0.924 173.731 174.700 -0.076 0.000 1.074 118 T CA -0.196 61.870 62.100 -0.057 0.000 1.140 118 T CB 1.042 69.904 68.868 -0.011 0.000 1.631 118 T HN 0.733 nan 8.240 nan 0.000 0.464 119 T N -0.631 113.891 114.554 -0.054 0.000 2.907 119 T HA 0.641 4.991 4.350 0.000 0.000 0.290 119 T C -2.267 172.375 174.700 -0.096 0.000 1.066 119 T CA -1.564 60.484 62.100 -0.086 0.000 1.012 119 T CB 1.315 70.145 68.868 -0.063 0.000 1.184 119 T HN 0.281 nan 8.240 nan 0.000 0.522 120 P HA -0.045 nan 4.420 nan 0.000 0.215 120 P C 1.574 178.826 177.300 -0.079 0.000 1.157 120 P CA 1.805 64.827 63.100 -0.129 0.000 0.874 120 P CB -0.267 31.369 31.700 -0.108 0.000 0.790 121 A N -0.744 122.053 122.820 -0.039 0.000 2.014 121 A HA -0.136 4.184 4.320 0.000 0.000 0.218 121 A C 1.721 179.346 177.584 0.068 0.000 1.163 121 A CA 1.675 53.715 52.037 0.004 0.000 0.652 121 A CB -1.061 17.945 19.000 0.011 0.000 0.808 121 A HN 0.077 nan 8.150 nan 0.000 0.449 122 D N -0.816 119.616 120.400 0.053 0.000 2.333 122 D HA 0.004 4.645 4.640 0.000 0.000 0.208 122 D C 1.671 178.029 176.300 0.096 0.000 0.984 122 D CA 0.202 54.268 54.000 0.110 0.000 0.873 122 D CB -0.060 40.806 40.800 0.110 0.000 0.935 122 D HN 0.323 nan 8.370 nan 0.000 0.521 123 L N 1.968 123.197 121.223 0.010 0.000 2.012 123 L HA -0.083 4.257 4.340 0.000 0.000 0.210 123 L C -0.985 175.845 176.870 -0.067 0.000 1.073 123 L CA 2.059 56.870 54.840 -0.048 0.000 0.748 123 L CB -1.456 40.509 42.059 -0.157 0.000 0.891 123 L HN -0.005 nan 8.230 nan 0.000 0.431 124 P HA -0.168 nan 4.420 nan 0.000 0.220 124 P C 1.188 178.358 177.300 -0.216 0.000 1.148 124 P CA 1.602 64.597 63.100 -0.175 0.000 0.803 124 P CB -0.360 31.198 31.700 -0.236 0.000 0.782 125 H N -1.155 117.833 119.070 -0.137 0.000 2.395 125 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 125 H C 1.815 176.991 175.328 -0.253 0.000 1.070 125 H CA 1.115 57.030 56.048 -0.222 0.000 1.356 125 H CB -0.346 29.217 29.762 -0.331 0.000 1.401 125 H HN 0.338 nan 8.280 nan 0.000 0.524 126 H N 0.272 119.397 119.070 0.092 0.000 2.563 126 H HA 0.002 4.558 4.556 0.000 0.000 0.264 126 H C 2.044 177.417 175.328 0.076 0.000 0.957 126 H CA 0.236 56.323 56.048 0.066 0.000 1.173 126 H CB 0.519 30.311 29.762 0.048 0.000 1.420 126 H HN 0.527 nan 8.280 nan 0.000 0.551 127 E N 1.342 121.616 120.200 0.124 0.000 2.058 127 E HA -0.126 4.224 4.350 0.000 0.000 0.194 127 E C -0.742 175.991 176.600 0.222 0.000 0.997 127 E CA 0.983 57.464 56.400 0.135 0.000 0.801 127 E CB -0.298 29.413 29.700 0.017 0.000 0.746 127 E HN 0.286 nan 8.360 nan 0.000 0.450 128 P HA -0.159 nan 4.420 nan 0.000 0.215 128 P C 0.977 178.326 177.300 0.081 0.000 1.153 128 P CA 2.183 65.339 63.100 0.094 0.000 0.853 128 P CB -0.089 31.638 31.700 0.046 0.000 0.788 129 A N -1.617 121.256 122.820 0.089 0.000 1.897 129 A HA -0.164 4.156 4.320 0.000 0.000 0.215 129 A C 2.197 179.763 177.584 -0.029 0.000 1.181 129 A CA 1.226 53.275 52.037 0.020 0.000 0.620 129 A CB -1.943 17.082 19.000 0.043 0.000 0.821 129 A HN 0.260 nan 8.150 nan 0.000 0.443 130 W N 0.903 122.131 121.300 -0.120 0.000 2.335 130 W HA -0.200 4.460 4.660 -0.001 0.000 0.311 130 W C 2.143 178.576 176.519 -0.143 0.000 1.213 130 W CA 2.267 59.507 57.345 -0.176 0.000 1.274 130 W CB -0.063 29.364 29.460 -0.055 0.000 1.148 130 W HN 0.236 nan 8.180 nan 0.000 0.498 131 K N 0.115 120.537 120.400 0.037 0.000 2.057 131 K HA -0.277 4.043 4.320 0.000 0.000 0.207 131 K C 2.373 178.800 176.600 -0.288 0.000 1.049 131 K CA 2.021 58.189 56.287 -0.197 0.000 0.931 131 K CB -0.417 32.186 32.500 0.172 0.000 0.714 131 K HN 0.506 nan 8.250 nan 0.000 0.440 132 Q N -0.286 119.401 119.800 -0.188 0.000 2.084 132 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 132 Q C 1.928 177.771 176.000 -0.261 0.000 0.978 132 Q CA 1.428 57.122 55.803 -0.181 0.000 0.844 132 Q CB -0.312 28.353 28.738 -0.122 0.000 0.898 132 Q HN 0.225 nan 8.270 nan 0.000 0.426 133 A N 1.328 123.920 122.820 -0.380 0.000 1.877 133 A HA -0.118 4.202 4.320 0.000 0.000 0.216 133 A C 2.202 179.533 177.584 -0.423 0.000 1.186 133 A CA 1.623 53.390 52.037 -0.451 0.000 0.620 133 A CB -0.410 18.167 19.000 -0.705 0.000 0.822 133 A HN 0.338 nan 8.150 nan 0.000 0.443 134 M N -0.344 118.899 119.600 -0.594 0.000 2.229 134 M HA -0.098 4.382 4.480 0.000 0.000 0.264 134 M C 2.070 178.200 176.300 -0.283 0.000 1.063 134 M CA 1.236 56.236 55.300 -0.501 0.000 1.114 134 M CB -1.316 30.725 32.600 -0.932 0.000 1.387 134 M HN 0.525 nan 8.290 nan 0.000 0.420 135 Q N -0.701 118.943 119.800 -0.261 0.000 2.436 135 Q HA -0.072 4.269 4.340 0.000 0.000 0.209 135 Q C 1.384 177.346 176.000 -0.063 0.000 0.965 135 Q CA 1.589 57.315 55.803 -0.128 0.000 0.910 135 Q CB -0.055 28.618 28.738 -0.107 0.000 0.980 135 Q HN 0.647 nan 8.270 nan 0.000 0.491 136 T N -2.784 111.713 114.554 -0.095 0.000 3.054 136 T HA 0.230 4.580 4.350 0.000 0.000 0.255 136 T C 0.421 175.089 174.700 -0.055 0.000 1.035 136 T CA -0.375 61.690 62.100 -0.058 0.000 0.941 136 T CB 0.113 68.925 68.868 -0.093 0.000 1.026 136 T HN 0.071 nan 8.240 nan 0.000 0.533 137 L N 2.865 124.056 121.223 -0.054 0.000 2.433 137 L HA 0.450 4.790 4.340 0.000 0.000 0.275 137 L C -1.056 175.787 176.870 -0.044 0.000 1.128 137 L CA -0.400 54.409 54.840 -0.050 0.000 0.875 137 L CB 0.535 42.573 42.059 -0.035 0.000 1.171 137 L HN 0.040 nan 8.230 nan 0.000 0.463 138 V N 6.882 126.709 119.914 -0.146 0.000 2.313 138 V HA 0.348 4.468 4.120 0.000 0.000 0.278 138 V C -1.874 174.074 176.094 -0.245 0.000 1.017 138 V CA -1.512 60.598 62.300 -0.317 0.000 0.823 138 V CB 1.056 32.634 31.823 -0.408 0.000 1.010 138 V HN 0.740 nan 8.190 nan 0.000 0.443 139 P HA 0.202 nan 4.420 nan 0.000 0.266 139 P C -0.225 176.964 177.300 -0.186 0.000 1.195 139 P CA -0.287 62.632 63.100 -0.301 0.000 0.768 139 P CB 0.566 31.826 31.700 -0.733 0.000 0.838 140 R N 3.653 124.088 120.500 -0.109 0.000 2.390 140 R HA 0.313 4.654 4.340 0.000 0.000 0.291 140 R C -2.141 174.159 176.300 -0.000 0.000 1.070 140 R CA -1.677 54.388 56.100 -0.058 0.000 1.014 140 R CB -0.184 30.082 30.300 -0.057 0.000 1.007 140 R HN 0.336 nan 8.270 nan 0.000 0.466 141 P HA -0.066 nan 4.420 nan 0.000 0.265 141 P C -0.641 176.671 177.300 0.020 0.000 1.187 141 P CA 0.219 63.341 63.100 0.037 0.000 0.766 141 P CB 0.891 32.600 31.700 0.015 0.000 0.820 142 T N 0.000 114.569 114.554 0.025 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 62.106 62.100 0.011 0.000 1.349 142 T CB 0.000 68.878 68.868 0.017 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658