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 2hzr_1_A DATA FIRST_RESID 3 DATA SEQUENCE FHLGKcPNPP VQENFDVNKY PGRWYEIEKI PTXXXXGRcI QANYSLXEXG DATA SEQUENCE KIKVLNQELR ADGTVNQIEG EATPVNLTEP AKLEVKFSWF XPSAPYHILA DATA SEQUENCE TDYENYALVY ScTSISQSFH VDFAWILARN VALPPETVDS LKNILTSNNI DATA SEQUENCE DVKKXTVTDQ VNcPKL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.322 175.800 -0.797 0.000 0.967 3 F CA 0.000 57.621 58.000 -0.632 0.000 1.383 3 F CB 0.000 38.791 39.000 -0.348 0.000 1.145 4 H N 5.071 123.631 119.070 -0.851 0.000 2.961 4 H HA 0.484 5.039 4.556 -0.001 0.000 0.371 4 H C -1.431 173.510 175.328 -0.644 0.000 1.190 4 H CA -1.001 54.614 56.048 -0.722 0.000 1.138 4 H CB 2.624 31.897 29.762 -0.816 0.000 1.816 4 H HN 0.660 nan 8.280 nan 0.000 0.551 5 L N 1.280 122.392 121.223 -0.185 0.000 2.416 5 L HA 0.404 4.744 4.340 -0.001 0.000 0.272 5 L C 0.871 177.709 176.870 -0.054 0.000 1.161 5 L CA 1.582 56.339 54.840 -0.138 0.000 0.845 5 L CB 0.010 42.023 42.059 -0.076 0.000 1.119 5 L HN 1.038 nan 8.230 nan 0.000 0.464 6 G N 3.890 112.610 108.800 -0.133 0.000 2.566 6 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.599 6 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.599 6 G C -0.894 174.067 174.900 0.102 0.000 1.292 6 G CA -0.278 44.807 45.100 -0.026 0.000 0.922 6 G HN 0.983 nan 8.290 nan 0.000 0.514 7 K N -1.191 119.200 120.400 -0.015 0.000 2.180 7 K HA 0.542 4.861 4.320 -0.001 0.000 0.251 7 K C 0.418 176.852 176.600 -0.277 0.000 1.014 7 K CA -0.240 56.008 56.287 -0.065 0.000 0.913 7 K CB 0.547 33.006 32.500 -0.068 0.000 1.008 7 K HN 0.632 nan 8.250 nan 0.000 0.490 8 c N 2.707 121.134 118.600 -0.289 0.000 2.642 8 c HA 0.148 4.718 4.570 -0.001 0.000 0.420 8 c C -1.857 172.062 174.090 -0.285 0.000 1.349 8 c CA -0.804 55.263 56.329 -0.438 0.000 1.821 8 c CB -0.792 41.625 42.510 -0.156 0.000 2.637 8 c HN 0.688 nan 8.230 nan 0.000 0.605 9 P HA 0.087 nan 4.420 nan 0.000 0.268 9 P C -0.374 176.906 177.300 -0.034 0.000 1.208 9 P CA 0.352 63.364 63.100 -0.148 0.000 0.777 9 P CB 0.390 31.984 31.700 -0.176 0.000 0.875 10 N N 1.678 120.349 118.700 -0.048 0.000 2.791 10 N HA 0.247 4.986 4.740 -0.001 0.000 0.265 10 N C -2.556 172.937 175.510 -0.029 0.000 1.580 10 N CA -1.976 51.083 53.050 0.015 0.000 0.809 10 N CB -0.008 38.491 38.487 0.020 0.000 1.178 10 N HN 0.168 nan 8.380 nan 0.000 0.499 11 P HA 0.273 nan 4.420 nan 0.000 0.272 11 P C -2.634 174.638 177.300 -0.048 0.000 1.223 11 P CA -0.862 62.168 63.100 -0.116 0.000 0.784 11 P CB -0.016 31.542 31.700 -0.237 0.000 0.923 12 P HA 0.021 nan 4.420 nan 0.000 0.269 12 P C -0.109 177.167 177.300 -0.040 0.000 1.215 12 P CA 0.002 63.080 63.100 -0.037 0.000 0.780 12 P CB 0.399 32.078 31.700 -0.034 0.000 0.898 13 V N -0.977 118.908 119.914 -0.048 0.000 3.193 13 V HA 0.459 4.578 4.120 -0.001 0.000 0.320 13 V C 0.221 176.284 176.094 -0.052 0.000 1.112 13 V CA -1.252 61.004 62.300 -0.073 0.000 1.026 13 V CB 0.800 32.538 31.823 -0.141 0.000 1.128 13 V HN 0.402 nan 8.190 nan 0.000 0.452 14 Q N 1.287 121.045 119.800 -0.071 0.000 2.263 14 Q HA 0.085 4.425 4.340 -0.001 0.000 0.289 14 Q C 0.021 176.063 176.000 0.069 0.000 1.061 14 Q CA 0.976 56.781 55.803 0.003 0.000 0.927 14 Q CB -0.107 28.631 28.738 -0.001 0.000 1.154 14 Q HN 0.828 nan 8.270 nan 0.000 0.378 15 E N 3.591 123.839 120.200 0.080 0.000 2.354 15 E HA 0.038 4.388 4.350 -0.001 0.000 0.269 15 E C -0.338 176.345 176.600 0.138 0.000 1.036 15 E CA 0.044 56.496 56.400 0.088 0.000 0.876 15 E CB 0.348 30.087 29.700 0.065 0.000 1.009 15 E HN 0.816 nan 8.360 nan 0.000 0.416 16 N N 1.079 119.852 118.700 0.122 0.000 2.727 16 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 16 N C -0.764 174.855 175.510 0.181 0.000 1.048 16 N CA -0.037 53.085 53.050 0.119 0.000 0.714 16 N CB -1.191 37.351 38.487 0.091 0.000 0.959 16 N HN 0.351 nan 8.380 nan 0.000 0.544 17 F N 1.845 121.841 119.950 0.077 0.000 2.571 17 F HA 0.132 4.659 4.527 -0.001 0.000 0.384 17 F C 0.546 176.409 175.800 0.105 0.000 1.058 17 F CA -0.536 57.541 58.000 0.129 0.000 1.200 17 F CB 0.466 39.486 39.000 0.033 0.000 1.077 17 F HN 0.041 nan 8.300 nan 0.000 0.558 18 D N 6.279 126.323 120.400 -0.593 0.000 2.454 18 D HA 0.078 4.717 4.640 -0.001 0.000 0.225 18 D C 0.799 176.547 176.300 -0.920 0.000 1.081 18 D CA -0.125 53.480 54.000 -0.658 0.000 0.864 18 D CB 1.339 41.840 40.800 -0.499 0.000 1.040 18 D HN 0.500 nan 8.370 nan 0.000 0.517 19 V N 4.827 124.253 119.914 -0.814 0.000 2.594 19 V HA -0.186 3.933 4.120 -0.001 0.000 0.253 19 V C 1.577 177.587 176.094 -0.140 0.000 1.069 19 V CA 1.523 63.557 62.300 -0.443 0.000 1.082 19 V CB -0.333 31.438 31.823 -0.087 0.000 0.680 19 V HN 0.544 nan 8.190 nan 0.000 0.469 20 N N 0.151 118.738 118.700 -0.189 0.000 2.381 20 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 20 N C 1.516 176.973 175.510 -0.089 0.000 1.025 20 N CA 1.082 54.070 53.050 -0.104 0.000 0.888 20 N CB -0.103 38.313 38.487 -0.118 0.000 0.965 20 N HN 0.570 nan 8.380 nan 0.000 0.438 21 K N -0.727 119.563 120.400 -0.183 0.000 2.367 21 K HA 0.031 4.350 4.320 -0.001 0.000 0.194 21 K C 0.902 177.650 176.600 0.247 0.000 1.027 21 K CA -0.101 56.097 56.287 -0.148 0.000 1.075 21 K CB 0.251 32.377 32.500 -0.623 0.000 0.845 21 K HN 0.093 nan 8.250 nan 0.000 0.529 22 Y N 2.299 122.742 120.300 0.239 0.000 2.517 22 Y HA 0.070 4.619 4.550 -0.001 0.000 0.281 22 Y C -1.822 174.438 175.900 0.599 0.000 1.125 22 Y CA -1.007 57.440 58.100 0.577 0.000 1.283 22 Y CB -0.204 38.608 38.460 0.588 0.000 1.042 22 Y HN -0.001 nan 8.280 nan 0.000 0.547 23 P HA 0.409 nan 4.420 nan 0.000 0.279 23 P C 0.390 177.755 177.300 0.109 0.000 1.282 23 P CA 0.890 64.159 63.100 0.282 0.000 0.788 23 P CB 1.686 33.494 31.700 0.179 0.000 1.139 24 G N -0.696 108.135 108.800 0.051 0.000 2.512 24 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.210 24 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.210 24 G C -0.953 173.801 174.900 -0.244 0.000 1.295 24 G CA -0.451 44.579 45.100 -0.116 0.000 0.934 24 G HN 0.820 nan 8.290 nan 0.000 0.554 25 R N -0.572 119.706 120.500 -0.371 0.000 2.368 25 R HA 0.607 4.946 4.340 -0.001 0.000 0.302 25 R C -1.202 174.739 176.300 -0.597 0.000 1.002 25 R CA -0.687 55.151 56.100 -0.435 0.000 0.929 25 R CB 0.721 30.781 30.300 -0.400 0.000 1.073 25 R HN 0.537 nan 8.270 nan 0.000 0.464 26 W N 3.366 124.403 121.300 -0.439 0.000 2.785 26 W HA 0.353 5.013 4.660 -0.001 0.000 0.333 26 W C -1.086 175.231 176.519 -0.337 0.000 1.062 26 W CA -0.561 56.617 57.345 -0.279 0.000 1.233 26 W CB 1.345 30.695 29.460 -0.183 0.000 1.413 26 W HN 0.451 nan 8.180 nan 0.000 0.489 27 Y N 1.171 121.609 120.300 0.231 0.000 2.361 27 Y HA 0.225 4.775 4.550 -0.001 0.000 0.332 27 Y C 0.535 176.555 175.900 0.199 0.000 1.101 27 Y CA -0.948 57.247 58.100 0.158 0.000 1.137 27 Y CB 1.215 39.741 38.460 0.110 0.000 1.207 27 Y HN 0.306 nan 8.280 nan 0.000 0.463 28 E N 3.440 123.830 120.200 0.316 0.000 2.223 28 E HA 0.118 4.467 4.350 -0.001 0.000 0.282 28 E C -0.030 176.720 176.600 0.249 0.000 1.046 28 E CA -0.160 56.406 56.400 0.276 0.000 0.857 28 E CB 0.516 30.366 29.700 0.250 0.000 1.055 28 E HN 0.634 nan 8.360 nan 0.000 0.409 29 I N 3.019 123.731 120.570 0.236 0.000 2.556 29 I HA 0.102 4.272 4.170 -0.001 0.000 0.251 29 I C 0.605 176.806 176.117 0.139 0.000 1.105 29 I CA 1.112 62.517 61.300 0.175 0.000 1.436 29 I CB -0.545 37.556 38.000 0.170 0.000 1.139 29 I HN 0.551 nan 8.210 nan 0.000 0.438 30 E N 0.774 121.063 120.200 0.147 0.000 2.413 30 E HA 0.515 4.864 4.350 -0.001 0.000 0.277 30 E C -0.957 175.706 176.600 0.105 0.000 0.958 30 E CA -0.694 55.769 56.400 0.104 0.000 0.779 30 E CB 3.317 33.057 29.700 0.067 0.000 1.278 30 E HN 0.129 nan 8.360 nan 0.000 0.456 31 K N 0.022 120.446 120.400 0.040 0.000 2.579 31 K HA 0.494 4.814 4.320 -0.001 0.000 0.284 31 K C -1.121 175.411 176.600 -0.112 0.000 0.990 31 K CA -0.842 55.391 56.287 -0.091 0.000 0.880 31 K CB 0.931 33.380 32.500 -0.084 0.000 1.488 31 K HN 0.361 nan 8.250 nan 0.000 0.425 32 I N 2.459 122.898 120.570 -0.218 0.000 2.436 32 I HA 0.165 4.335 4.170 -0.001 0.000 0.289 32 I C -2.030 174.096 176.117 0.015 0.000 1.083 32 I CA -2.045 59.208 61.300 -0.078 0.000 1.372 32 I CB 0.556 38.507 38.000 -0.080 0.000 1.408 32 I HN 0.401 nan 8.210 nan 0.000 0.516 33 P HA 0.080 nan 4.420 nan 0.000 0.267 33 P C -0.111 177.264 177.300 0.125 0.000 1.205 33 P CA 0.049 63.190 63.100 0.069 0.000 0.765 33 P CB 0.591 32.324 31.700 0.056 0.000 0.828 40 R N -1.145 119.382 120.500 0.045 0.000 2.912 40 R HA 0.733 5.073 4.340 -0.001 0.000 0.262 40 R C 0.230 176.570 176.300 0.067 0.000 1.057 40 R CA -0.264 55.868 56.100 0.054 0.000 0.981 40 R CB 0.968 31.293 30.300 0.041 0.000 1.201 40 R HN 1.218 nan 8.270 nan 0.000 0.484 41 c N 0.182 118.832 118.600 0.084 0.000 4.432 41 c HA -0.106 4.463 4.570 -0.001 0.000 0.294 41 c C 0.502 174.679 174.090 0.146 0.000 1.398 41 c CA -0.213 56.186 56.329 0.116 0.000 1.988 41 c CB -3.103 39.461 42.510 0.089 0.000 1.251 41 c HN 0.659 nan 8.230 nan 0.000 0.791 42 I N 1.612 122.266 120.570 0.140 0.000 2.598 42 I HA 0.259 4.428 4.170 -0.001 0.000 0.284 42 I C 0.665 176.858 176.117 0.127 0.000 1.140 42 I CA 1.105 62.474 61.300 0.114 0.000 1.420 42 I CB 0.479 38.549 38.000 0.116 0.000 1.387 42 I HN 0.606 nan 8.210 nan 0.000 0.553 43 Q N 5.653 125.469 119.800 0.026 0.000 2.456 43 Q HA 0.867 5.207 4.340 -0.001 0.000 0.284 43 Q C -1.659 174.264 176.000 -0.128 0.000 1.061 43 Q CA -1.197 54.547 55.803 -0.098 0.000 0.799 43 Q CB 2.408 30.989 28.738 -0.261 0.000 1.445 43 Q HN 0.633 nan 8.270 nan 0.000 0.411 44 A N 2.102 124.798 122.820 -0.206 0.000 2.365 44 A HA 0.662 4.981 4.320 -0.001 0.000 0.318 44 A C -1.227 176.067 177.584 -0.483 0.000 1.091 44 A CA -0.856 50.986 52.037 -0.325 0.000 0.763 44 A CB 1.110 19.869 19.000 -0.402 0.000 1.248 44 A HN 0.731 nan 8.150 nan 0.000 0.442 45 N N 1.576 120.022 118.700 -0.423 0.000 2.399 45 N HA 0.398 5.137 4.740 -0.001 0.000 0.280 45 N C -1.763 173.616 175.510 -0.218 0.000 1.008 45 N CA 0.062 52.916 53.050 -0.327 0.000 0.894 45 N CB 1.527 39.916 38.487 -0.163 0.000 1.273 45 N HN 0.669 nan 8.380 nan 0.000 0.486 46 Y N 0.373 120.701 120.300 0.047 0.000 2.377 46 Y HA 0.382 4.932 4.550 -0.001 0.000 0.339 46 Y C 0.641 176.564 175.900 0.037 0.000 1.011 46 Y CA -0.951 57.181 58.100 0.054 0.000 1.093 46 Y CB 1.776 40.303 38.460 0.112 0.000 1.201 46 Y HN 0.410 nan 8.280 nan 0.000 0.455 47 S N 2.820 118.638 115.700 0.196 0.000 2.536 47 S HA 0.671 5.140 4.470 -0.001 0.000 0.287 47 S C -0.891 173.761 174.600 0.086 0.000 1.101 47 S CA -0.992 57.275 58.200 0.111 0.000 0.950 47 S CB 1.196 64.433 63.200 0.061 0.000 1.056 47 S HN 0.612 nan 8.310 nan 0.000 0.481 53 K N 0.808 121.198 120.400 -0.017 0.000 2.326 53 K HA 0.516 4.836 4.320 -0.001 0.000 0.275 53 K C -0.619 175.959 176.600 -0.036 0.000 1.018 53 K CA 0.236 56.499 56.287 -0.039 0.000 0.962 53 K CB 1.581 34.059 32.500 -0.037 0.000 0.953 53 K HN 0.193 nan 8.250 nan 0.000 0.475 54 I N 2.070 122.595 120.570 -0.074 0.000 2.499 54 I HA 0.187 4.356 4.170 -0.001 0.000 0.288 54 I C -0.139 175.942 176.117 -0.060 0.000 1.048 54 I CA -0.761 60.504 61.300 -0.058 0.000 1.062 54 I CB 2.145 40.066 38.000 -0.131 0.000 1.238 54 I HN 0.376 nan 8.210 nan 0.000 0.426 55 K N 5.271 125.675 120.400 0.007 0.000 2.249 55 K HA 0.612 4.931 4.320 -0.001 0.000 0.280 55 K C -1.253 175.405 176.600 0.097 0.000 1.033 55 K CA -0.349 55.949 56.287 0.019 0.000 0.946 55 K CB 1.147 33.665 32.500 0.030 0.000 1.005 55 K HN 0.410 nan 8.250 nan 0.000 0.469 56 V N 5.526 125.492 119.914 0.088 0.000 2.540 56 V HA 0.393 4.512 4.120 -0.001 0.000 0.302 56 V C -1.040 175.154 176.094 0.167 0.000 1.035 56 V CA -1.018 61.410 62.300 0.215 0.000 0.873 56 V CB 1.429 33.373 31.823 0.201 0.000 0.992 56 V HN 0.663 nan 8.190 nan 0.000 0.428 57 L N 5.236 126.526 121.223 0.112 0.000 2.372 57 L HA 0.667 5.007 4.340 -0.001 0.000 0.273 57 L C -0.705 176.177 176.870 0.021 0.000 0.989 57 L CA -0.026 54.854 54.840 0.067 0.000 0.841 57 L CB 1.540 43.611 42.059 0.020 0.000 1.225 57 L HN 0.549 nan 8.230 nan 0.000 0.414 58 N N 4.356 123.079 118.700 0.037 0.000 2.430 58 N HA 0.544 5.283 4.740 -0.001 0.000 0.292 58 N C -1.142 174.345 175.510 -0.038 0.000 1.051 58 N CA -0.398 52.639 53.050 -0.023 0.000 0.917 58 N CB 1.936 40.391 38.487 -0.055 0.000 1.164 58 N HN 0.648 nan 8.380 nan 0.000 0.484 59 Q N 0.592 120.368 119.800 -0.040 0.000 2.389 59 Q HA 0.418 4.757 4.340 -0.001 0.000 0.277 59 Q C -0.957 175.039 176.000 -0.007 0.000 1.082 59 Q CA -0.815 54.974 55.803 -0.024 0.000 0.810 59 Q CB 3.013 31.738 28.738 -0.023 0.000 1.374 59 Q HN 0.667 nan 8.270 nan 0.000 0.422 60 E N 1.650 121.852 120.200 0.003 0.000 2.413 60 E HA 0.583 4.932 4.350 -0.001 0.000 0.277 60 E C -1.402 175.211 176.600 0.021 0.000 0.958 60 E CA -0.860 55.553 56.400 0.021 0.000 0.779 60 E CB 1.567 31.279 29.700 0.022 0.000 1.278 60 E HN 0.364 nan 8.360 nan 0.000 0.456 61 L N 1.706 122.947 121.223 0.030 0.000 2.322 61 L HA 0.544 4.884 4.340 -0.001 0.000 0.279 61 L C 0.442 177.326 176.870 0.023 0.000 1.036 61 L CA -0.758 54.098 54.840 0.025 0.000 0.807 61 L CB 1.345 43.422 42.059 0.030 0.000 1.226 61 L HN 0.497 nan 8.230 nan 0.000 0.433 62 R N 1.224 121.735 120.500 0.017 0.000 2.608 62 R HA 0.455 4.794 4.340 -0.001 0.000 0.255 62 R C 0.940 177.250 176.300 0.015 0.000 1.086 62 R CA -0.216 55.894 56.100 0.015 0.000 1.125 62 R CB 0.658 30.965 30.300 0.011 0.000 1.193 62 R HN 0.763 nan 8.270 nan 0.000 0.553 63 A N 1.113 123.941 122.820 0.014 0.000 1.978 63 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 63 A C 1.370 178.960 177.584 0.011 0.000 1.170 63 A CA 2.078 54.123 52.037 0.013 0.000 0.636 63 A CB -0.600 18.406 19.000 0.011 0.000 0.810 63 A HN 0.847 nan 8.150 nan 0.000 0.448 64 D N -2.051 118.355 120.400 0.010 0.000 2.363 64 D HA 0.239 4.878 4.640 -0.001 0.000 0.226 64 D C 1.181 177.487 176.300 0.010 0.000 1.020 64 D CA 1.016 55.022 54.000 0.009 0.000 0.892 64 D CB -0.647 40.158 40.800 0.008 0.000 0.900 64 D HN 0.848 nan 8.370 nan 0.000 0.531 65 G N -0.001 108.806 108.800 0.011 0.000 2.157 65 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 65 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 65 G C 0.472 175.379 174.900 0.012 0.000 0.979 65 G CA 0.520 45.628 45.100 0.012 0.000 0.650 65 G HN 0.778 nan 8.290 nan 0.000 0.529 66 T N -1.773 112.788 114.554 0.011 0.000 2.849 66 T HA 0.663 5.012 4.350 -0.001 0.000 0.284 66 T C 0.140 174.847 174.700 0.011 0.000 1.004 66 T CA -0.264 61.842 62.100 0.010 0.000 1.021 66 T CB 2.687 71.561 68.868 0.009 0.000 1.013 66 T HN 0.787 nan 8.240 nan 0.000 0.527 67 V N 2.456 122.376 119.914 0.010 0.000 2.459 67 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 67 V C -0.094 176.004 176.094 0.006 0.000 1.029 67 V CA -0.996 61.309 62.300 0.009 0.000 0.874 67 V CB 1.383 33.212 31.823 0.009 0.000 0.985 67 V HN 1.001 nan 8.190 nan 0.000 0.438 68 N N 4.179 122.880 118.700 0.002 0.000 2.419 68 N HA 0.509 5.248 4.740 -0.001 0.000 0.277 68 N C -0.657 174.845 175.510 -0.012 0.000 1.006 68 N CA -0.496 52.551 53.050 -0.005 0.000 0.923 68 N CB 1.480 39.962 38.487 -0.009 0.000 1.140 68 N HN 0.846 nan 8.380 nan 0.000 0.488 69 Q N 2.589 122.382 119.800 -0.011 0.000 2.413 69 Q HA 0.675 5.015 4.340 -0.001 0.000 0.276 69 Q C -1.345 174.642 176.000 -0.022 0.000 1.099 69 Q CA -0.918 54.876 55.803 -0.015 0.000 0.814 69 Q CB 2.173 30.911 28.738 0.001 0.000 1.379 69 Q HN 0.593 nan 8.270 nan 0.000 0.436 70 I N 0.525 121.076 120.570 -0.032 0.000 2.722 70 I HA 0.388 4.558 4.170 -0.001 0.000 0.295 70 I C -1.426 174.751 176.117 0.099 0.000 1.161 70 I CA -0.697 60.594 61.300 -0.015 0.000 1.032 70 I CB 2.486 40.382 38.000 -0.173 0.000 1.244 70 I HN 0.819 nan 8.210 nan 0.000 0.421 71 E N 4.408 124.712 120.200 0.174 0.000 2.195 71 E HA 0.699 5.049 4.350 -0.001 0.000 0.271 71 E C -0.562 176.212 176.600 0.290 0.000 0.923 71 E CA -0.782 55.742 56.400 0.207 0.000 0.790 71 E CB 2.432 32.196 29.700 0.106 0.000 1.155 71 E HN 0.769 nan 8.360 nan 0.000 0.402 72 G N 1.466 110.356 108.800 0.149 0.000 2.782 72 G HA2 0.488 4.447 3.960 -0.001 0.000 0.304 72 G HA3 0.488 4.447 3.960 -0.001 0.000 0.304 72 G C -1.304 173.462 174.900 -0.223 0.000 1.315 72 G CA -0.578 44.406 45.100 -0.194 0.000 0.791 72 G HN 0.420 nan 8.290 nan 0.000 0.519 73 E N -1.035 118.960 120.200 -0.341 0.000 2.314 73 E HA 0.577 4.926 4.350 -0.001 0.000 0.272 73 E C -0.883 175.526 176.600 -0.317 0.000 0.884 73 E CA -0.904 55.352 56.400 -0.241 0.000 0.753 73 E CB 2.573 32.180 29.700 -0.156 0.000 1.213 73 E HN 0.701 nan 8.360 nan 0.000 0.432 74 A N 1.976 124.623 122.820 -0.289 0.000 2.303 74 A HA 0.646 4.965 4.320 -0.001 0.000 0.320 74 A C -0.553 176.912 177.584 -0.199 0.000 1.192 74 A CA -0.453 51.397 52.037 -0.312 0.000 0.821 74 A CB 1.203 19.908 19.000 -0.491 0.000 1.188 74 A HN 0.442 nan 8.150 nan 0.000 0.492 75 T N 4.600 119.065 114.554 -0.148 0.000 2.807 75 T HA 0.561 4.911 4.350 -0.001 0.000 0.279 75 T C -2.819 171.842 174.700 -0.064 0.000 0.993 75 T CA -1.079 60.968 62.100 -0.089 0.000 0.970 75 T CB 1.522 70.347 68.868 -0.071 0.000 0.950 75 T HN 0.402 nan 8.240 nan 0.000 0.441 76 P HA 0.083 nan 4.420 nan 0.000 0.264 76 P C 0.906 178.193 177.300 -0.022 0.000 1.193 76 P CA -0.111 62.971 63.100 -0.030 0.000 0.763 76 P CB 0.521 32.214 31.700 -0.013 0.000 0.810 77 V N 2.151 122.056 119.914 -0.016 0.000 2.427 77 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 77 V C 1.075 177.166 176.094 -0.006 0.000 1.051 77 V CA 2.237 64.537 62.300 -0.000 0.000 1.048 77 V CB -1.202 30.635 31.823 0.023 0.000 0.666 77 V HN 0.785 nan 8.190 nan 0.000 0.456 78 N N -2.329 116.362 118.700 -0.016 0.000 2.934 78 N HA 0.345 5.084 4.740 -0.001 0.000 0.253 78 N C -0.374 175.129 175.510 -0.012 0.000 1.466 78 N CA -0.796 52.247 53.050 -0.012 0.000 0.858 78 N CB 0.852 39.332 38.487 -0.012 0.000 1.459 78 N HN -0.117 nan 8.380 nan 0.000 0.532 79 L N -0.716 120.503 121.223 -0.007 0.000 2.558 79 L HA 0.196 4.536 4.340 -0.001 0.000 0.225 79 L C 1.024 177.893 176.870 -0.002 0.000 1.128 79 L CA 0.621 55.459 54.840 -0.003 0.000 0.868 79 L CB -0.352 41.706 42.059 -0.003 0.000 1.006 79 L HN 0.714 nan 8.230 nan 0.000 0.454 80 T N -1.036 113.514 114.554 -0.007 0.000 3.010 80 T HA 0.038 4.387 4.350 -0.001 0.000 0.252 80 T C 0.467 175.163 174.700 -0.006 0.000 1.047 80 T CA 0.709 62.806 62.100 -0.006 0.000 1.140 80 T CB 0.115 68.977 68.868 -0.011 0.000 0.885 80 T HN 0.243 nan 8.240 nan 0.000 0.464 81 E N 1.465 121.654 120.200 -0.019 0.000 2.593 81 E HA 0.193 4.543 4.350 -0.001 0.000 0.232 81 E C -2.034 174.550 176.600 -0.027 0.000 1.026 81 E CA -1.799 54.581 56.400 -0.033 0.000 0.772 81 E CB 1.809 31.459 29.700 -0.084 0.000 1.310 81 E HN 0.117 nan 8.360 nan 0.000 0.413 82 P HA -0.138 nan 4.420 nan 0.000 0.226 82 P C 0.857 178.213 177.300 0.093 0.000 1.153 82 P CA 0.641 63.811 63.100 0.116 0.000 0.777 82 P CB 0.359 32.187 31.700 0.213 0.000 0.794 83 A N -0.200 122.562 122.820 -0.096 0.000 2.238 83 A HA 0.010 4.329 4.320 -0.001 0.000 0.208 83 A C 1.040 178.381 177.584 -0.406 0.000 1.177 83 A CA 0.386 52.088 52.037 -0.558 0.000 0.804 83 A CB -0.580 18.085 19.000 -0.557 0.000 0.823 83 A HN 0.146 nan 8.150 nan 0.000 0.482 84 K N 0.864 121.083 120.400 -0.302 0.000 2.299 84 K HA 0.580 4.899 4.320 -0.001 0.000 0.268 84 K C -1.064 175.461 176.600 -0.126 0.000 1.075 84 K CA -0.053 56.006 56.287 -0.381 0.000 0.936 84 K CB 0.925 33.099 32.500 -0.544 0.000 1.228 84 K HN 0.297 nan 8.250 nan 0.000 0.454 85 L N 1.959 123.188 121.223 0.011 0.000 2.304 85 L HA 0.479 4.818 4.340 -0.001 0.000 0.268 85 L C 0.157 177.085 176.870 0.097 0.000 1.010 85 L CA -0.995 53.856 54.840 0.019 0.000 0.813 85 L CB 1.498 43.520 42.059 -0.062 0.000 1.315 85 L HN 0.578 nan 8.230 nan 0.000 0.445 86 E N 0.021 120.228 120.200 0.011 0.000 2.266 86 E HA 0.651 5.000 4.350 -0.001 0.000 0.268 86 E C -1.658 174.882 176.600 -0.100 0.000 0.879 86 E CA -0.848 55.556 56.400 0.007 0.000 0.762 86 E CB 2.554 32.261 29.700 0.011 0.000 1.199 86 E HN 0.191 nan 8.360 nan 0.000 0.422 87 V N 1.998 121.838 119.914 -0.123 0.000 2.581 87 V HA 0.512 4.631 4.120 -0.001 0.000 0.303 87 V C -0.302 175.578 176.094 -0.357 0.000 1.041 87 V CA -0.790 61.319 62.300 -0.319 0.000 0.907 87 V CB 1.634 33.230 31.823 -0.379 0.000 0.994 87 V HN 0.716 nan 8.190 nan 0.000 0.442 88 K N 1.908 122.000 120.400 -0.512 0.000 2.443 88 K HA 0.570 4.889 4.320 -0.001 0.000 0.252 88 K C -0.823 175.439 176.600 -0.564 0.000 0.933 88 K CA -0.506 55.550 56.287 -0.386 0.000 0.792 88 K CB 1.635 34.011 32.500 -0.207 0.000 1.185 88 K HN 0.466 nan 8.250 nan 0.000 0.425 89 F N 0.089 119.956 119.950 -0.139 0.000 2.680 89 F HA 0.269 4.795 4.527 -0.001 0.000 0.290 89 F C 0.283 175.965 175.800 -0.198 0.000 1.114 89 F CA -0.370 57.547 58.000 -0.139 0.000 1.333 89 F CB 1.389 40.312 39.000 -0.129 0.000 1.091 89 F HN 0.251 nan 8.300 nan 0.000 0.606 90 S N -0.002 115.580 115.700 -0.196 0.000 2.569 90 S HA 0.112 4.581 4.470 -0.001 0.000 0.280 90 S C 0.271 174.598 174.600 -0.455 0.000 1.111 90 S CA -0.978 56.931 58.200 -0.485 0.000 0.887 90 S CB 1.104 63.489 63.200 -1.359 0.000 1.095 90 S HN 0.371 nan 8.310 nan 0.000 0.476 91 W N 1.896 123.038 121.300 -0.264 0.000 2.342 91 W HA -0.039 4.621 4.660 -0.001 0.000 0.297 91 W C 0.326 176.815 176.519 -0.050 0.000 1.213 91 W CA 0.459 57.750 57.345 -0.091 0.000 1.251 91 W CB -1.123 28.353 29.460 0.026 0.000 1.136 91 W HN 0.573 nan 8.180 nan 0.000 0.526 95 S N 0.441 116.132 115.700 -0.015 0.000 2.558 95 S HA 0.504 4.973 4.470 -0.001 0.000 0.287 95 S C 0.134 174.743 174.600 0.015 0.000 1.321 95 S CA 0.382 58.569 58.200 -0.022 0.000 1.048 95 S CB 0.166 63.349 63.200 -0.028 0.000 0.844 95 S HN 0.684 nan 8.310 nan 0.000 0.512 96 A N 4.164 127.000 122.820 0.027 0.000 2.350 96 A HA 0.745 5.064 4.320 -0.001 0.000 0.324 96 A C -2.838 174.783 177.584 0.062 0.000 1.118 96 A CA -2.162 49.913 52.037 0.063 0.000 0.783 96 A CB 0.654 19.720 19.000 0.110 0.000 1.236 96 A HN 0.484 nan 8.150 nan 0.000 0.457 97 P HA 0.125 nan 4.420 nan 0.000 0.266 97 P C -1.240 176.119 177.300 0.098 0.000 1.195 97 P CA 0.740 63.846 63.100 0.011 0.000 0.768 97 P CB 0.084 31.631 31.700 -0.256 0.000 0.838 98 Y N 2.430 122.759 120.300 0.048 0.000 2.594 98 Y HA 0.305 4.854 4.550 -0.001 0.000 0.338 98 Y C -0.564 175.422 175.900 0.143 0.000 1.019 98 Y CA -0.461 57.656 58.100 0.029 0.000 1.306 98 Y CB 0.486 38.899 38.460 -0.079 0.000 1.094 98 Y HN 0.436 nan 8.280 nan 0.000 0.534 99 H N 6.536 125.560 119.070 -0.076 0.000 2.519 99 H HA 0.408 4.963 4.556 -0.001 0.000 0.316 99 H C -0.538 174.672 175.328 -0.197 0.000 1.065 99 H CA -0.926 55.075 56.048 -0.078 0.000 1.264 99 H CB 1.646 31.431 29.762 0.037 0.000 1.413 99 H HN 0.528 nan 8.280 nan 0.000 0.465 100 I N 5.294 125.726 120.570 -0.231 0.000 2.294 100 I HA -0.071 4.099 4.170 -0.001 0.000 0.295 100 I C 1.249 177.235 176.117 -0.218 0.000 1.098 100 I CA 0.021 61.117 61.300 -0.340 0.000 1.277 100 I CB 0.669 38.236 38.000 -0.721 0.000 1.434 100 I HN 0.580 nan 8.210 nan 0.000 0.498 101 L N 5.700 126.872 121.223 -0.087 0.000 2.109 101 L HA 0.148 4.487 4.340 -0.001 0.000 0.207 101 L C 1.008 177.858 176.870 -0.032 0.000 1.086 101 L CA 0.589 55.403 54.840 -0.043 0.000 0.760 101 L CB -0.251 41.797 42.059 -0.019 0.000 0.910 101 L HN 0.738 nan 8.230 nan 0.000 0.437 102 A N -1.228 121.588 122.820 -0.008 0.000 2.577 102 A HA 0.603 4.922 4.320 -0.001 0.000 0.297 102 A C -0.737 176.901 177.584 0.091 0.000 1.060 102 A CA -0.248 51.831 52.037 0.070 0.000 0.697 102 A CB 1.838 20.928 19.000 0.151 0.000 1.281 102 A HN -0.088 nan 8.150 nan 0.000 0.402 103 T N 0.081 114.618 114.554 -0.028 0.000 2.886 103 T HA 0.510 4.860 4.350 -0.001 0.000 0.330 103 T C -1.367 172.982 174.700 -0.585 0.000 1.488 103 T CA 0.298 62.213 62.100 -0.309 0.000 1.054 103 T CB 1.524 70.263 68.868 -0.215 0.000 1.348 103 T HN 1.001 nan 8.240 nan 0.000 0.489 104 D N 1.800 121.681 120.400 -0.866 0.000 2.462 104 D HA 0.102 4.741 4.640 -0.001 0.000 0.221 104 D C 0.699 176.918 176.300 -0.136 0.000 1.173 104 D CA -0.228 53.490 54.000 -0.471 0.000 0.831 104 D CB -0.571 40.001 40.800 -0.380 0.000 1.001 104 D HN 0.765 nan 8.370 nan 0.000 0.499 105 Y N 0.292 120.692 120.300 0.166 0.000 4.489 105 Y HA -0.353 4.196 4.550 -0.001 0.000 0.296 105 Y C 1.350 177.324 175.900 0.123 0.000 1.007 105 Y CA 1.808 60.098 58.100 0.317 0.000 2.157 105 Y CB -1.630 36.952 38.460 0.203 0.000 1.202 105 Y HN 0.249 nan 8.280 nan 0.000 0.494 106 E N -1.269 119.027 120.200 0.159 0.000 2.490 106 E HA 0.138 4.487 4.350 -0.001 0.000 0.209 106 E C 1.257 177.861 176.600 0.006 0.000 0.971 106 E CA 0.391 56.811 56.400 0.034 0.000 0.988 106 E CB 0.184 29.919 29.700 0.057 0.000 1.029 106 E HN 0.519 nan 8.360 nan 0.000 0.496 107 N N -0.643 118.097 118.700 0.067 0.000 2.509 107 N HA 0.054 4.794 4.740 -0.001 0.000 0.254 107 N C -0.362 175.378 175.510 0.383 0.000 1.064 107 N CA 0.416 53.571 53.050 0.174 0.000 0.865 107 N CB 1.038 39.667 38.487 0.237 0.000 1.659 107 N HN 0.032 nan 8.380 nan 0.000 0.495 108 Y N -0.330 120.223 120.300 0.421 0.000 2.615 108 Y HA 0.850 5.399 4.550 -0.001 0.000 0.341 108 Y C -1.460 174.613 175.900 0.288 0.000 1.089 108 Y CA -1.623 56.717 58.100 0.399 0.000 1.049 108 Y CB 1.306 39.890 38.460 0.207 0.000 1.296 108 Y HN 0.011 nan 8.280 nan 0.000 0.470 109 A N 2.008 124.984 122.820 0.260 0.000 2.547 109 A HA 0.661 4.981 4.320 -0.001 0.000 0.297 109 A C -2.547 175.108 177.584 0.117 0.000 1.056 109 A CA -0.607 51.438 52.037 0.012 0.000 0.688 109 A CB 1.707 20.414 19.000 -0.488 0.000 1.282 109 A HN 1.002 nan 8.150 nan 0.000 0.400 110 L N 2.726 124.018 121.223 0.114 0.000 2.313 110 L HA 0.793 5.133 4.340 -0.001 0.000 0.283 110 L C -1.161 175.730 176.870 0.035 0.000 1.013 110 L CA -0.345 54.551 54.840 0.094 0.000 0.816 110 L CB 1.624 43.733 42.059 0.084 0.000 1.236 110 L HN 0.481 nan 8.230 nan 0.000 0.419 111 V N 5.461 125.424 119.914 0.082 0.000 2.604 111 V HA 0.480 4.599 4.120 -0.001 0.000 0.305 111 V C -1.228 175.028 176.094 0.270 0.000 1.043 111 V CA -0.676 61.619 62.300 -0.009 0.000 0.888 111 V CB 1.625 33.252 31.823 -0.326 0.000 0.995 111 V HN 0.703 nan 8.190 nan 0.000 0.429 112 Y N 2.566 122.895 120.300 0.048 0.000 2.499 112 Y HA 0.756 5.306 4.550 -0.001 0.000 0.347 112 Y C -0.227 175.728 175.900 0.092 0.000 0.987 112 Y CA -0.607 57.542 58.100 0.082 0.000 1.044 112 Y CB 2.316 40.776 38.460 0.001 0.000 1.245 112 Y HN 0.609 nan 8.280 nan 0.000 0.461 113 S N 4.770 120.094 115.700 -0.626 0.000 2.575 113 S HA 0.674 5.143 4.470 -0.001 0.000 0.278 113 S C -1.876 172.325 174.600 -0.664 0.000 1.139 113 S CA -0.459 57.474 58.200 -0.444 0.000 0.954 113 S CB 0.656 63.955 63.200 0.165 0.000 1.054 113 S HN 0.908 nan 8.310 nan 0.000 0.483 114 c N 3.627 121.911 118.600 -0.527 0.000 2.698 114 c HA 0.877 5.446 4.570 -0.001 0.000 0.309 114 c C -0.605 173.443 174.090 -0.070 0.000 1.186 114 c CA 0.069 56.234 56.329 -0.275 0.000 1.474 114 c CB 1.001 43.361 42.510 -0.250 0.000 2.020 114 c HN 0.904 nan 8.230 nan 0.000 0.474 115 T N 3.672 118.256 114.554 0.050 0.000 2.879 115 T HA 0.494 4.843 4.350 -0.001 0.000 0.290 115 T C -0.230 174.556 174.700 0.143 0.000 0.993 115 T CA -0.270 61.887 62.100 0.095 0.000 0.975 115 T CB 1.478 70.428 68.868 0.136 0.000 0.981 115 T HN 0.932 nan 8.240 nan 0.000 0.439 116 S N 2.730 118.504 115.700 0.124 0.000 2.585 116 S HA 0.556 5.026 4.470 -0.001 0.000 0.273 116 S C -0.026 174.680 174.600 0.176 0.000 1.339 116 S CA -0.673 57.621 58.200 0.156 0.000 1.028 116 S CB 0.140 63.404 63.200 0.106 0.000 0.906 116 S HN 0.624 nan 8.310 nan 0.000 0.528 117 I N 2.768 123.476 120.570 0.230 0.000 2.621 117 I HA 0.302 4.471 4.170 -0.001 0.000 0.276 117 I C 0.147 176.432 176.117 0.280 0.000 1.118 117 I CA 0.062 61.511 61.300 0.249 0.000 1.159 117 I CB 0.110 38.305 38.000 0.324 0.000 1.357 117 I HN 1.148 nan 8.210 nan 0.000 0.513 118 S N 3.066 118.878 115.700 0.186 0.000 3.859 118 S HA -0.233 4.236 4.470 -0.001 0.000 0.678 118 S C 0.462 175.123 174.600 0.102 0.000 1.658 118 S CA 0.350 58.637 58.200 0.145 0.000 1.761 118 S CB -0.245 63.064 63.200 0.182 0.000 0.350 118 S HN 0.687 nan 8.310 nan 0.000 1.312 119 Q N 0.294 120.121 119.800 0.045 0.000 2.515 119 Q HA 0.103 4.443 4.340 -0.001 0.000 0.212 119 Q C 1.744 177.699 176.000 -0.075 0.000 0.970 119 Q CA 0.963 56.766 55.803 -0.000 0.000 0.941 119 Q CB -0.171 28.560 28.738 -0.010 0.000 0.998 119 Q HN 0.647 nan 8.270 nan 0.000 0.518 120 S N -0.467 115.146 115.700 -0.146 0.000 2.503 120 S HA 0.175 4.645 4.470 -0.001 0.000 0.215 120 S C -0.161 173.917 174.600 -0.871 0.000 1.003 120 S CA 0.223 58.116 58.200 -0.511 0.000 0.910 120 S CB 0.368 63.164 63.200 -0.673 0.000 0.790 120 S HN 0.158 nan 8.310 nan 0.000 0.514 121 F N 0.875 120.830 119.950 0.009 0.000 2.643 121 F HA 0.529 5.055 4.527 -0.001 0.000 0.314 121 F C 0.076 175.888 175.800 0.019 0.000 1.096 121 F CA -1.154 56.773 58.000 -0.120 0.000 0.953 121 F CB 1.475 40.349 39.000 -0.211 0.000 1.345 121 F HN 0.070 nan 8.300 nan 0.000 0.468 122 H N -1.055 118.060 119.070 0.075 0.000 3.017 122 H HA 0.794 5.350 4.556 -0.001 0.000 0.346 122 H C -1.969 173.410 175.328 0.086 0.000 1.286 122 H CA -1.192 54.911 56.048 0.091 0.000 1.120 122 H CB 1.232 31.029 29.762 0.060 0.000 1.860 122 H HN 0.622 nan 8.280 nan 0.000 0.542 123 V N -0.229 119.790 119.914 0.175 0.000 2.735 123 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 123 V C -0.984 175.084 176.094 -0.043 0.000 1.061 123 V CA -0.705 61.602 62.300 0.011 0.000 0.913 123 V CB 1.594 33.435 31.823 0.030 0.000 1.005 123 V HN 1.039 nan 8.190 nan 0.000 0.428 124 D N 2.305 122.527 120.400 -0.298 0.000 2.559 124 D HA 0.747 5.386 4.640 -0.001 0.000 0.250 124 D C -1.126 174.575 176.300 -0.998 0.000 1.135 124 D CA -0.692 53.055 54.000 -0.422 0.000 0.955 124 D CB 2.094 42.864 40.800 -0.050 0.000 1.442 124 D HN 0.472 nan 8.370 nan 0.000 0.471 125 F N -0.915 118.881 119.950 -0.257 0.000 2.645 125 F HA 0.769 5.296 4.527 -0.001 0.000 0.310 125 F C -0.365 175.078 175.800 -0.595 0.000 1.102 125 F CA -0.836 56.873 58.000 -0.485 0.000 0.952 125 F CB 2.504 41.143 39.000 -0.601 0.000 1.326 125 F HN 0.736 nan 8.300 nan 0.000 0.456 126 A N 1.173 123.606 122.820 -0.646 0.000 2.604 126 A HA 0.760 5.079 4.320 -0.001 0.000 0.295 126 A C -2.352 174.920 177.584 -0.520 0.000 1.067 126 A CA -0.670 51.166 52.037 -0.335 0.000 0.683 126 A CB 1.577 20.591 19.000 0.025 0.000 1.281 126 A HN 0.715 nan 8.150 nan 0.000 0.407 127 W N 1.435 122.778 121.300 0.071 0.000 2.957 127 W HA 0.510 5.169 4.660 -0.001 0.000 0.336 127 W C -1.135 175.413 176.519 0.050 0.000 1.087 127 W CA -0.555 56.827 57.345 0.062 0.000 1.235 127 W CB 1.832 31.321 29.460 0.048 0.000 1.399 127 W HN 0.500 nan 8.180 nan 0.000 0.480 128 I N 4.327 125.049 120.570 0.254 0.000 2.321 128 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 128 I C -0.032 176.233 176.117 0.246 0.000 0.998 128 I CA -0.489 60.934 61.300 0.205 0.000 1.227 128 I CB 0.798 38.884 38.000 0.143 0.000 1.368 128 I HN 0.092 nan 8.210 nan 0.000 0.466 129 L N 5.967 127.332 121.223 0.237 0.000 2.322 129 L HA 0.929 5.268 4.340 -0.001 0.000 0.269 129 L C -0.117 177.038 176.870 0.476 0.000 1.012 129 L CA -0.703 54.321 54.840 0.306 0.000 0.815 129 L CB 1.875 44.018 42.059 0.141 0.000 1.295 129 L HN 0.644 nan 8.230 nan 0.000 0.438 130 A N 0.575 123.766 122.820 0.619 0.000 2.587 130 A HA 0.614 4.933 4.320 -0.001 0.000 0.293 130 A C 0.076 177.941 177.584 0.469 0.000 1.087 130 A CA -0.661 51.735 52.037 0.599 0.000 0.692 130 A CB 1.853 21.075 19.000 0.370 0.000 1.291 130 A HN 0.664 nan 8.150 nan 0.000 0.407 131 R N 0.446 121.041 120.500 0.158 0.000 2.115 131 R HA 0.038 4.377 4.340 -0.001 0.000 0.226 131 R C 0.027 176.425 176.300 0.162 0.000 1.100 131 R CA 0.867 56.913 56.100 -0.089 0.000 0.980 131 R CB -0.367 29.783 30.300 -0.249 0.000 0.875 131 R HN 0.708 nan 8.270 nan 0.000 0.445 132 N N -0.410 118.381 118.700 0.152 0.000 2.502 132 N HA 0.041 4.781 4.740 -0.001 0.000 0.280 132 N C 1.076 176.552 175.510 -0.057 0.000 1.223 132 N CA -0.123 52.955 53.050 0.046 0.000 0.966 132 N CB 1.295 39.794 38.487 0.020 0.000 1.203 132 N HN -0.161 nan 8.380 nan 0.000 0.565 133 V N -2.741 116.999 119.914 -0.289 0.000 3.573 133 V HA 0.491 4.611 4.120 -0.001 0.000 0.270 133 V C 0.481 176.514 176.094 -0.101 0.000 1.221 133 V CA 0.522 62.606 62.300 -0.360 0.000 1.163 133 V CB -1.066 30.482 31.823 -0.459 0.000 0.847 133 V HN 0.608 nan 8.190 nan 0.000 0.468 134 A N -0.286 122.519 122.820 -0.025 0.000 2.606 134 A HA 0.853 5.173 4.320 -0.001 0.000 0.293 134 A C -1.280 176.341 177.584 0.062 0.000 1.082 134 A CA -0.696 51.354 52.037 0.022 0.000 0.685 134 A CB 1.781 20.782 19.000 0.002 0.000 1.284 134 A HN 0.268 nan 8.150 nan 0.000 0.408 135 L N 0.853 122.119 121.223 0.071 0.000 2.354 135 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 135 L C -2.347 174.554 176.870 0.052 0.000 1.008 135 L CA -2.174 52.716 54.840 0.085 0.000 0.819 135 L CB 2.478 44.601 42.059 0.107 0.000 1.339 135 L HN 0.492 nan 8.230 nan 0.000 0.420 136 P HA 0.111 nan 4.420 nan 0.000 0.268 136 P C -2.183 175.124 177.300 0.013 0.000 1.204 136 P CA -1.026 62.090 63.100 0.027 0.000 0.768 136 P CB 0.121 31.837 31.700 0.027 0.000 0.842 137 P HA -0.234 nan 4.420 nan 0.000 0.217 137 P C 1.325 178.618 177.300 -0.012 0.000 1.151 137 P CA 1.520 64.620 63.100 0.001 0.000 0.849 137 P CB -0.083 31.619 31.700 0.002 0.000 0.787 138 E N -0.910 119.282 120.200 -0.013 0.000 2.110 138 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 138 E C 1.643 178.211 176.600 -0.053 0.000 0.988 138 E CA 1.536 57.921 56.400 -0.025 0.000 0.804 138 E CB -1.879 27.811 29.700 -0.016 0.000 0.745 138 E HN 0.225 nan 8.360 nan 0.000 0.458 139 T N 1.757 116.274 114.554 -0.062 0.000 2.737 139 T HA -0.054 4.295 4.350 -0.001 0.000 0.265 139 T C 2.240 176.857 174.700 -0.138 0.000 1.038 139 T CA 1.422 63.439 62.100 -0.138 0.000 1.144 139 T CB -0.288 68.505 68.868 -0.125 0.000 0.866 139 T HN 0.008 nan 8.240 nan 0.000 0.434 140 V N 2.246 122.121 119.914 -0.064 0.000 2.332 140 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 140 V C 2.360 178.427 176.094 -0.045 0.000 1.055 140 V CA 1.802 64.080 62.300 -0.037 0.000 1.038 140 V CB -0.634 31.188 31.823 -0.000 0.000 0.651 140 V HN 0.408 nan 8.190 nan 0.000 0.450 141 D N 0.030 120.404 120.400 -0.043 0.000 2.097 141 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 141 D C 2.461 178.727 176.300 -0.057 0.000 0.989 141 D CA 1.715 55.689 54.000 -0.042 0.000 0.827 141 D CB -0.352 40.428 40.800 -0.033 0.000 0.966 141 D HN 0.360 nan 8.370 nan 0.000 0.456 142 S N 0.092 115.746 115.700 -0.078 0.000 2.383 142 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 142 S C 2.148 176.689 174.600 -0.098 0.000 1.030 142 S CA 0.577 58.723 58.200 -0.090 0.000 1.002 142 S CB -0.160 62.969 63.200 -0.117 0.000 0.829 142 S HN 0.239 nan 8.310 nan 0.000 0.467 143 L N 0.911 122.065 121.223 -0.115 0.000 2.072 143 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 143 L C 2.381 179.214 176.870 -0.061 0.000 1.079 143 L CA 1.101 55.886 54.840 -0.091 0.000 0.752 143 L CB -0.422 41.586 42.059 -0.086 0.000 0.906 143 L HN 0.206 nan 8.230 nan 0.000 0.436 144 K N 0.023 120.391 120.400 -0.052 0.000 2.152 144 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 144 K C 1.836 178.400 176.600 -0.059 0.000 1.048 144 K CA 1.251 57.509 56.287 -0.048 0.000 0.933 144 K CB -0.228 32.249 32.500 -0.037 0.000 0.721 144 K HN 0.269 nan 8.250 nan 0.000 0.447 145 N N 1.178 119.843 118.700 -0.059 0.000 2.223 145 N HA -0.110 4.629 4.740 -0.001 0.000 0.185 145 N C 1.730 177.198 175.510 -0.069 0.000 1.016 145 N CA 0.989 54.004 53.050 -0.059 0.000 0.863 145 N CB -0.172 38.284 38.487 -0.052 0.000 0.983 145 N HN 0.203 nan 8.380 nan 0.000 0.429 146 I N 0.662 121.188 120.570 -0.074 0.000 2.179 146 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 146 I C 1.986 178.031 176.117 -0.121 0.000 1.088 146 I CA 0.869 62.118 61.300 -0.085 0.000 1.357 146 I CB -0.280 37.676 38.000 -0.074 0.000 1.051 146 I HN 0.068 nan 8.210 nan 0.000 0.409 147 L N -0.005 121.142 121.223 -0.126 0.000 1.976 147 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 147 L C 2.691 179.471 176.870 -0.151 0.000 1.071 147 L CA 1.781 56.519 54.840 -0.170 0.000 0.746 147 L CB -1.185 40.797 42.059 -0.129 0.000 0.890 147 L HN 0.216 nan 8.230 nan 0.000 0.432 148 T N -0.483 114.006 114.554 -0.108 0.000 2.699 148 T HA -0.201 4.149 4.350 -0.001 0.000 0.268 148 T C 1.992 176.636 174.700 -0.093 0.000 1.036 148 T CA 1.827 63.872 62.100 -0.092 0.000 1.147 148 T CB -0.307 68.520 68.868 -0.069 0.000 0.862 148 T HN 0.547 nan 8.240 nan 0.000 0.446 149 S N 1.098 116.744 115.700 -0.090 0.000 2.555 149 S HA 0.048 4.517 4.470 -0.001 0.000 0.230 149 S C 1.339 175.880 174.600 -0.097 0.000 0.978 149 S CA 0.340 58.491 58.200 -0.081 0.000 0.934 149 S CB -0.168 62.991 63.200 -0.068 0.000 0.766 149 S HN 0.385 nan 8.310 nan 0.000 0.533 150 N N 2.058 120.679 118.700 -0.131 0.000 2.275 150 N HA 0.190 4.929 4.740 -0.001 0.000 0.236 150 N C -0.614 174.796 175.510 -0.166 0.000 1.154 150 N CA -0.074 52.882 53.050 -0.157 0.000 0.866 150 N CB 0.161 38.522 38.487 -0.210 0.000 1.093 150 N HN 0.317 nan 8.380 nan 0.000 0.515 151 N N 0.562 119.180 118.700 -0.136 0.000 2.741 151 N HA -0.178 4.562 4.740 -0.001 0.000 0.250 151 N C -0.651 174.766 175.510 -0.156 0.000 1.115 151 N CA 0.705 53.680 53.050 -0.125 0.000 0.724 151 N CB -1.398 37.027 38.487 -0.103 0.000 1.090 151 N HN 0.397 nan 8.380 nan 0.000 0.558 152 I N 0.722 121.184 120.570 -0.179 0.000 2.336 152 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 152 I C 0.541 176.567 176.117 -0.152 0.000 0.991 152 I CA -0.686 60.502 61.300 -0.187 0.000 1.227 152 I CB 1.353 39.213 38.000 -0.232 0.000 1.366 152 I HN -0.118 nan 8.210 nan 0.000 0.466 153 D N 5.415 125.713 120.400 -0.170 0.000 2.383 153 D HA 0.105 4.744 4.640 -0.001 0.000 0.252 153 D C 0.730 176.991 176.300 -0.065 0.000 1.166 153 D CA -0.103 53.837 54.000 -0.101 0.000 0.879 153 D CB 1.550 42.307 40.800 -0.073 0.000 1.164 153 D HN 0.342 nan 8.370 nan 0.000 0.462 154 V N 1.380 121.264 119.914 -0.051 0.000 3.578 154 V HA 0.214 4.333 4.120 -0.001 0.000 0.290 154 V C 1.644 177.723 176.094 -0.024 0.000 1.376 154 V CA 0.113 62.389 62.300 -0.039 0.000 1.083 154 V CB -0.295 31.503 31.823 -0.041 0.000 0.911 154 V HN 0.359 nan 8.190 nan 0.000 0.433 155 K N 1.092 121.482 120.400 -0.017 0.000 2.362 155 K HA 0.069 4.389 4.320 -0.001 0.000 0.200 155 K C 0.829 177.428 176.600 -0.002 0.000 1.046 155 K CA 0.730 57.013 56.287 -0.008 0.000 0.952 155 K CB 0.064 32.561 32.500 -0.005 0.000 0.753 155 K HN 0.545 nan 8.250 nan 0.000 0.466 159 V N 2.620 122.556 119.914 0.037 0.000 2.432 159 V HA 0.419 4.538 4.120 -0.001 0.000 0.271 159 V C 0.948 177.074 176.094 0.054 0.000 1.046 159 V CA -0.277 62.050 62.300 0.046 0.000 0.945 159 V CB 0.998 32.843 31.823 0.036 0.000 0.992 159 V HN 1.098 nan 8.190 nan 0.000 0.471 160 T N 3.767 118.366 114.554 0.074 0.000 2.919 160 T HA 0.048 4.397 4.350 -0.001 0.000 0.302 160 T C 0.170 174.909 174.700 0.064 0.000 1.031 160 T CA -0.046 62.103 62.100 0.081 0.000 1.127 160 T CB 0.448 69.386 68.868 0.117 0.000 0.952 160 T HN 0.805 nan 8.240 nan 0.000 0.540 161 D N 2.632 123.065 120.400 0.055 0.000 2.359 161 D HA 0.039 4.678 4.640 -0.001 0.000 0.250 161 D C 0.603 176.928 176.300 0.042 0.000 1.264 161 D CA -0.058 53.966 54.000 0.040 0.000 0.911 161 D CB 0.589 41.409 40.800 0.034 0.000 1.056 161 D HN 0.286 nan 8.370 nan 0.000 0.499 162 Q N 2.846 122.662 119.800 0.026 0.000 2.219 162 Q HA 0.103 4.443 4.340 -0.001 0.000 0.209 162 Q C 1.418 177.403 176.000 -0.024 0.000 0.854 162 Q CA -0.007 55.796 55.803 0.000 0.000 0.960 162 Q CB 1.108 29.827 28.738 -0.032 0.000 1.116 162 Q HN 0.397 nan 8.270 nan 0.000 0.500 163 V N 1.045 120.954 119.914 -0.008 0.000 2.426 163 V HA -0.041 4.078 4.120 -0.001 0.000 0.242 163 V C 0.818 176.909 176.094 -0.005 0.000 1.036 163 V CA 0.943 63.236 62.300 -0.012 0.000 1.044 163 V CB 0.001 31.821 31.823 -0.004 0.000 0.688 163 V HN 0.300 nan 8.190 nan 0.000 0.462 164 N N 0.672 119.375 118.700 0.005 0.000 3.303 164 N HA 0.218 4.958 4.740 -0.001 0.000 0.304 164 N C -0.690 174.827 175.510 0.012 0.000 1.302 164 N CA 0.202 53.256 53.050 0.008 0.000 1.213 164 N CB 0.025 38.519 38.487 0.011 0.000 1.481 164 N HN 0.360 nan 8.380 nan 0.000 0.546 165 c N 0.470 119.074 118.600 0.007 0.000 3.090 165 c HA 0.514 5.083 4.570 -0.001 0.000 0.305 165 c C -1.951 172.145 174.090 0.011 0.000 1.292 165 c CA -1.188 55.150 56.329 0.015 0.000 1.482 165 c CB 2.171 44.689 42.510 0.014 0.000 1.897 165 c HN 0.426 nan 8.230 nan 0.000 0.469 166 P HA 0.166 nan 4.420 nan 0.000 0.272 166 P C -1.085 176.225 177.300 0.017 0.000 1.223 166 P CA -0.146 62.966 63.100 0.020 0.000 0.784 166 P CB 0.631 32.349 31.700 0.029 0.000 0.923 167 K N 2.547 122.953 120.400 0.010 0.000 2.316 167 K HA 0.300 4.620 4.320 -0.001 0.000 0.289 167 K C -0.386 176.229 176.600 0.025 0.000 1.070 167 K CA -0.309 55.981 56.287 0.005 0.000 0.928 167 K CB 0.001 32.500 32.500 -0.002 0.000 1.039 167 K HN 0.430 nan 8.250 nan 0.000 0.480 168 L N 0.000 121.251 121.223 0.047 0.000 2.949 168 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 168 L CA 0.000 54.885 54.840 0.075 0.000 0.813 168 L CB 0.000 42.144 42.059 0.142 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502