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 3ll1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYDN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 S N -0.495 115.195 115.700 -0.015 0.000 2.638 2 S HA 0.890 5.358 4.470 -0.003 0.000 0.274 2 S C -0.531 174.011 174.600 -0.097 0.000 1.157 2 S CA -0.266 57.904 58.200 -0.050 0.000 0.826 2 S CB 1.194 64.401 63.200 0.012 0.000 1.139 2 S HN 1.048 nan 8.310 nan 0.000 0.474 3 T N 1.845 116.205 114.554 -0.323 0.000 2.922 3 T HA 0.663 5.011 4.350 -0.003 0.000 0.285 3 T C -0.417 174.018 174.700 -0.442 0.000 1.005 3 T CA -0.266 61.560 62.100 -0.457 0.000 1.061 3 T CB 0.258 68.623 68.868 -0.838 0.000 1.007 3 T HN 0.932 nan 8.240 nan 0.000 0.502 4 H N -0.580 118.207 119.070 -0.471 0.000 2.985 4 H HA 0.845 5.399 4.556 -0.003 0.000 0.360 4 H C -0.845 174.345 175.328 -0.230 0.000 1.221 4 H CA -1.384 54.376 56.048 -0.479 0.000 1.121 4 H CB 1.476 30.591 29.762 -1.080 0.000 1.854 4 H HN 0.496 nan 8.280 nan 0.000 0.551 5 R N 1.279 121.689 120.500 -0.150 0.000 2.564 5 R HA 0.347 4.685 4.340 -0.003 0.000 0.284 5 R C -1.637 174.513 176.300 -0.250 0.000 1.031 5 R CA -0.887 55.054 56.100 -0.265 0.000 0.904 5 R CB 1.745 31.962 30.300 -0.138 0.000 1.199 5 R HN 0.784 nan 8.270 nan 0.000 0.443 6 K N 4.085 124.269 120.400 -0.360 0.000 2.130 6 K HA 0.435 4.753 4.320 -0.003 0.000 0.268 6 K C -1.340 175.011 176.600 -0.415 0.000 0.983 6 K CA -0.366 55.802 56.287 -0.199 0.000 0.893 6 K CB 0.675 33.108 32.500 -0.112 0.000 1.066 6 K HN 0.449 nan 8.250 nan 0.000 0.450 7 F N 1.420 121.368 119.950 -0.003 0.000 2.551 7 F HA 0.556 5.081 4.527 -0.002 0.000 0.316 7 F C 0.701 176.510 175.800 0.015 0.000 1.089 7 F CA 0.063 58.070 58.000 0.011 0.000 0.915 7 F CB 2.342 41.361 39.000 0.033 0.000 1.186 7 F HN 0.865 nan 8.300 nan 0.000 0.456 8 G N 0.764 109.673 108.800 0.181 0.000 2.582 8 G HA2 0.317 4.276 3.960 -0.003 0.000 0.222 8 G HA3 0.317 4.276 3.960 -0.003 0.000 0.222 8 G C -0.364 174.545 174.900 0.015 0.000 1.311 8 G CA -0.560 44.601 45.100 0.102 0.000 0.915 8 G HN 1.193 nan 8.290 nan 0.000 0.528 9 G N -0.905 107.861 108.800 -0.057 0.000 2.795 9 G HA2 0.886 4.845 3.960 -0.003 0.000 0.267 9 G HA3 0.886 4.845 3.960 -0.003 0.000 0.267 9 G C 0.478 175.316 174.900 -0.102 0.000 1.362 9 G CA 0.974 46.013 45.100 -0.103 0.000 1.048 9 G HN 2.132 nan 8.290 nan 0.000 0.547 10 S N -1.995 113.643 115.700 -0.103 0.000 2.651 10 S HA 0.831 5.299 4.470 -0.003 0.000 0.291 10 S C 0.024 174.563 174.600 -0.101 0.000 1.141 10 S CA 0.155 58.314 58.200 -0.068 0.000 1.027 10 S CB 1.501 64.674 63.200 -0.044 0.000 1.043 10 S HN 2.382 nan 8.310 nan 0.000 0.530 11 G N -0.558 108.207 108.800 -0.058 0.000 2.379 11 G HA2 0.531 4.489 3.960 -0.003 0.000 0.609 11 G HA3 0.531 4.489 3.960 -0.003 0.000 0.609 11 G C 0.069 174.972 174.900 0.005 0.000 1.484 11 G CA -0.145 44.924 45.100 -0.051 0.000 0.921 11 G HN 2.446 nan 8.290 nan 0.000 0.658 12 G N -0.440 108.396 108.800 0.061 0.000 2.796 12 G HA2 0.370 4.329 3.960 -0.003 0.000 0.571 12 G HA3 0.370 4.329 3.960 -0.003 0.000 0.571 12 G C 0.003 174.958 174.900 0.092 0.000 1.370 12 G CA 0.389 45.552 45.100 0.105 0.000 0.856 12 G HN 1.958 nan 8.290 nan 0.000 0.538 13 S N 2.392 118.166 115.700 0.124 0.000 2.501 13 S HA 0.777 5.245 4.470 -0.003 0.000 0.301 13 S C -2.050 172.636 174.600 0.143 0.000 1.096 13 S CA -0.687 57.581 58.200 0.113 0.000 1.063 13 S CB 2.231 65.500 63.200 0.115 0.000 1.042 13 S HN 0.754 nan 8.310 nan 0.000 0.494 14 P HA 0.274 nan 4.420 nan 0.000 0.269 14 P C -0.842 176.524 177.300 0.109 0.000 1.215 14 P CA -0.138 62.974 63.100 0.019 0.000 0.780 14 P CB 0.239 31.927 31.700 -0.021 0.000 0.898 15 F N -1.244 118.680 119.950 -0.044 0.000 2.980 15 F HA 0.856 5.382 4.527 -0.002 0.000 0.335 15 F C -0.566 175.150 175.800 -0.140 0.000 1.210 15 F CA -1.022 56.913 58.000 -0.108 0.000 0.986 15 F CB 0.830 39.666 39.000 -0.274 0.000 1.469 15 F HN 0.407 nan 8.300 nan 0.000 0.519 16 S N -1.628 114.104 115.700 0.052 0.000 2.671 16 S HA 0.538 5.007 4.470 -0.003 0.000 0.270 16 S C -0.793 173.803 174.600 -0.007 0.000 1.166 16 S CA -0.354 57.858 58.200 0.020 0.000 0.868 16 S CB 0.549 63.774 63.200 0.042 0.000 1.190 16 S HN 1.522 nan 8.310 nan 0.000 0.494 17 G N 1.169 109.958 108.800 -0.018 0.000 2.321 17 G HA2 0.353 4.311 3.960 -0.003 0.000 0.237 17 G HA3 0.353 4.311 3.960 -0.003 0.000 0.237 17 G C -0.424 174.436 174.900 -0.066 0.000 1.282 17 G CA -0.131 44.941 45.100 -0.047 0.000 0.886 17 G HN 0.632 nan 8.290 nan 0.000 0.528 18 L N 3.005 124.137 121.223 -0.152 0.000 2.387 18 L HA 0.145 4.484 4.340 -0.003 0.000 0.267 18 L C 1.594 178.274 176.870 -0.317 0.000 1.197 18 L CA -0.261 54.419 54.840 -0.268 0.000 1.070 18 L CB 0.726 42.511 42.059 -0.458 0.000 1.349 18 L HN 0.644 nan 8.230 nan 0.000 0.422 19 S N 0.428 116.111 115.700 -0.028 0.000 2.499 19 S HA 0.125 4.594 4.470 -0.003 0.000 0.225 19 S C 0.641 175.465 174.600 0.373 0.000 1.050 19 S CA 0.363 58.648 58.200 0.141 0.000 0.928 19 S CB 0.413 63.669 63.200 0.094 0.000 0.803 19 S HN 0.639 nan 8.310 nan 0.000 0.506 20 S N 0.009 115.899 115.700 0.317 0.000 2.537 20 S HA 0.739 5.207 4.470 -0.003 0.000 0.270 20 S C -1.218 173.538 174.600 0.260 0.000 1.142 20 S CA -0.889 57.508 58.200 0.327 0.000 0.870 20 S CB 1.423 64.730 63.200 0.178 0.000 1.112 20 S HN 0.270 nan 8.310 nan 0.000 0.466 21 I N 1.176 121.882 120.570 0.227 0.000 2.656 21 I HA 0.784 4.952 4.170 -0.003 0.000 0.292 21 I C -0.256 175.859 176.117 -0.003 0.000 1.144 21 I CA -0.816 60.530 61.300 0.076 0.000 1.038 21 I CB 2.130 40.134 38.000 0.007 0.000 1.244 21 I HN 1.044 nan 8.210 nan 0.000 0.420 22 A N 4.830 127.677 122.820 0.046 0.000 2.532 22 A HA 0.965 5.283 4.320 -0.003 0.000 0.290 22 A C -1.109 176.554 177.584 0.132 0.000 1.143 22 A CA -0.647 51.474 52.037 0.140 0.000 0.728 22 A CB 2.145 21.200 19.000 0.091 0.000 1.317 22 A HN 0.691 nan 8.150 nan 0.000 0.414 23 V N -1.964 118.019 119.914 0.115 0.000 3.078 23 V HA 0.803 4.921 4.120 -0.003 0.000 0.311 23 V C -0.726 175.322 176.094 -0.077 0.000 1.138 23 V CA -1.129 61.186 62.300 0.025 0.000 1.007 23 V CB 1.829 33.710 31.823 0.097 0.000 1.045 23 V HN 0.917 nan 8.190 nan 0.000 0.432 24 R N 1.878 122.351 120.500 -0.045 0.000 2.460 24 R HA 0.849 5.187 4.340 -0.003 0.000 0.303 24 R C -0.459 175.863 176.300 0.037 0.000 0.968 24 R CA -0.069 56.022 56.100 -0.016 0.000 0.889 24 R CB 1.843 32.155 30.300 0.021 0.000 1.123 24 R HN 1.169 nan 8.270 nan 0.000 0.455 25 S N 0.103 115.819 115.700 0.026 0.000 2.567 25 S HA 0.806 5.275 4.470 -0.003 0.000 0.270 25 S C -0.295 174.343 174.600 0.063 0.000 1.152 25 S CA -0.137 58.104 58.200 0.069 0.000 0.835 25 S CB 2.285 65.524 63.200 0.066 0.000 1.115 25 S HN 0.755 nan 8.310 nan 0.000 0.459 26 G N 1.253 110.096 108.800 0.071 0.000 3.141 26 G HA2 0.253 4.211 3.960 -0.003 0.000 0.140 26 G HA3 0.253 4.211 3.960 -0.003 0.000 0.140 26 G C 0.971 175.848 174.900 -0.040 0.000 1.162 26 G CA 0.677 45.796 45.100 0.032 0.000 1.485 26 G HN 1.707 nan 8.290 nan 0.000 0.713 27 S N -0.477 115.158 115.700 -0.108 0.000 2.453 27 S HA 0.325 4.794 4.470 -0.003 0.000 0.231 27 S C 0.583 174.751 174.600 -0.719 0.000 1.005 27 S CA 0.773 58.732 58.200 -0.402 0.000 0.949 27 S CB -0.307 62.575 63.200 -0.530 0.000 0.774 27 S HN 0.413 nan 8.310 nan 0.000 0.510 28 Y N -0.693 119.640 120.300 0.056 0.000 2.633 28 Y HA 0.672 5.220 4.550 -0.003 0.000 0.339 28 Y C -0.445 175.523 175.900 0.113 0.000 1.045 28 Y CA -1.621 56.522 58.100 0.072 0.000 1.098 28 Y CB 0.714 39.239 38.460 0.109 0.000 1.296 28 Y HN -0.059 nan 8.280 nan 0.000 0.494 29 L N 2.269 123.677 121.223 0.309 0.000 2.315 29 L HA 0.294 4.632 4.340 -0.003 0.000 0.278 29 L C -0.260 176.799 176.870 0.316 0.000 1.088 29 L CA -0.128 54.867 54.840 0.259 0.000 0.899 29 L CB -0.307 41.887 42.059 0.225 0.000 1.277 29 L HN 0.737 nan 8.230 nan 0.000 0.431 30 D N 2.363 122.922 120.400 0.265 0.000 2.183 30 D HA 0.244 4.882 4.640 -0.003 0.000 0.205 30 D C 0.432 176.779 176.300 0.078 0.000 0.962 30 D CA 1.050 55.164 54.000 0.189 0.000 0.849 30 D CB 0.450 41.317 40.800 0.110 0.000 0.978 30 D HN 0.564 nan 8.370 nan 0.000 0.488 31 A N -0.291 122.553 122.820 0.040 0.000 2.612 31 A HA 0.609 4.928 4.320 -0.003 0.000 0.293 31 A C -1.829 175.712 177.584 -0.072 0.000 1.075 31 A CA -0.633 51.352 52.037 -0.087 0.000 0.680 31 A CB 1.015 19.810 19.000 -0.342 0.000 1.279 31 A HN 0.105 nan 8.150 nan 0.000 0.411 32 I N 0.873 121.381 120.570 -0.104 0.000 2.509 32 I HA 0.703 4.871 4.170 -0.003 0.000 0.293 32 I C -1.694 174.331 176.117 -0.154 0.000 1.020 32 I CA -1.258 60.016 61.300 -0.042 0.000 1.088 32 I CB 1.491 39.545 38.000 0.090 0.000 1.267 32 I HN 0.510 nan 8.210 nan 0.000 0.430 33 I N 8.230 128.740 120.570 -0.101 0.000 2.411 33 I HA 0.411 4.579 4.170 -0.003 0.000 0.284 33 I C -0.648 175.469 176.117 -0.000 0.000 1.012 33 I CA 0.015 61.238 61.300 -0.128 0.000 1.119 33 I CB 1.424 39.357 38.000 -0.113 0.000 1.261 33 I HN 0.316 nan 8.210 nan 0.000 0.448 34 I N 5.521 126.116 120.570 0.042 0.000 2.389 34 I HA 0.342 4.510 4.170 -0.003 0.000 0.288 34 I C -0.431 175.735 176.117 0.081 0.000 0.999 34 I CA -0.591 60.772 61.300 0.104 0.000 1.129 34 I CB 1.447 39.551 38.000 0.174 0.000 1.288 34 I HN 0.539 nan 8.210 nan 0.000 0.444 35 D N 5.087 125.536 120.400 0.081 0.000 2.751 35 D HA -0.198 4.440 4.640 -0.003 0.000 0.233 35 D C 1.128 177.451 176.300 0.038 0.000 1.149 35 D CA 1.675 55.715 54.000 0.066 0.000 0.682 35 D CB -1.150 39.687 40.800 0.063 0.000 1.068 35 D HN 1.151 nan 8.370 nan 0.000 0.429 36 G N -2.268 106.548 108.800 0.026 0.000 2.184 36 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.264 36 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.264 36 G C 0.325 175.207 174.900 -0.029 0.000 0.975 36 G CA 0.305 45.408 45.100 0.006 0.000 0.642 36 G HN 0.678 nan 8.290 nan 0.000 0.536 37 V N 0.744 120.613 119.914 -0.074 0.000 2.370 37 V HA 0.514 4.632 4.120 -0.003 0.000 0.279 37 V C 0.410 176.237 176.094 -0.444 0.000 1.029 37 V CA -0.904 61.279 62.300 -0.195 0.000 0.870 37 V CB 1.477 33.205 31.823 -0.159 0.000 0.984 37 V HN 0.432 nan 8.190 nan 0.000 0.451 38 H N 4.548 123.335 119.070 -0.472 0.000 2.646 38 H HA 0.387 4.941 4.556 -0.004 0.000 0.325 38 H C -0.429 174.472 175.328 -0.712 0.000 1.075 38 H CA -0.052 55.728 56.048 -0.447 0.000 1.421 38 H CB 0.378 29.997 29.762 -0.239 0.000 1.461 38 H HN 0.686 nan 8.280 nan 0.000 0.525 39 H N 4.216 123.044 119.070 -0.404 0.000 2.953 39 H HA 0.419 4.973 4.556 -0.003 0.000 0.290 39 H C 0.416 175.571 175.328 -0.288 0.000 1.113 39 H CA 0.090 55.866 56.048 -0.454 0.000 1.454 39 H CB 0.946 30.002 29.762 -1.177 0.000 1.525 39 H HN 1.044 nan 8.280 nan 0.000 0.505 40 G N 1.368 110.194 108.800 0.044 0.000 2.293 40 G HA2 0.114 4.072 3.960 -0.003 0.000 0.282 40 G HA3 0.114 4.072 3.960 -0.003 0.000 0.282 40 G C -0.189 174.791 174.900 0.134 0.000 1.299 40 G CA -0.416 44.721 45.100 0.063 0.000 1.018 40 G HN 0.737 nan 8.290 nan 0.000 0.478 41 G N -1.397 107.410 108.800 0.011 0.000 2.583 41 G HA2 0.644 4.602 3.960 -0.003 0.000 0.280 41 G HA3 0.644 4.602 3.960 -0.003 0.000 0.280 41 G C 1.147 176.085 174.900 0.064 0.000 1.376 41 G CA 1.162 46.223 45.100 -0.065 0.000 1.043 41 G HN 1.945 nan 8.290 nan 0.000 0.538 42 S N -1.591 114.075 115.700 -0.055 0.000 2.559 42 S HA 0.365 4.833 4.470 -0.003 0.000 0.226 42 S C 1.048 175.642 174.600 -0.009 0.000 1.000 42 S CA 0.310 58.497 58.200 -0.021 0.000 0.948 42 S CB 0.200 63.355 63.200 -0.075 0.000 0.870 42 S HN 0.876 nan 8.310 nan 0.000 0.497 43 G N 0.379 109.162 108.800 -0.028 0.000 2.572 43 G HA2 0.543 4.501 3.960 -0.003 0.000 0.261 43 G HA3 0.543 4.501 3.960 -0.003 0.000 0.261 43 G C 0.638 175.589 174.900 0.085 0.000 1.197 43 G CA 0.089 45.212 45.100 0.038 0.000 0.870 43 G HN 1.277 nan 8.290 nan 0.000 0.548 44 G N 0.409 109.273 108.800 0.106 0.000 2.681 44 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.220 44 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.220 44 G C -0.432 174.497 174.900 0.048 0.000 1.353 44 G CA -0.235 44.918 45.100 0.089 0.000 0.872 44 G HN 0.918 nan 8.290 nan 0.000 0.557 45 N N -0.551 118.166 118.700 0.028 0.000 2.319 45 N HA 0.517 5.255 4.740 -0.003 0.000 0.305 45 N C -0.401 175.097 175.510 -0.020 0.000 1.103 45 N CA -0.685 52.369 53.050 0.007 0.000 0.815 45 N CB 2.051 40.540 38.487 0.004 0.000 1.288 45 N HN 0.679 nan 8.380 nan 0.000 0.493 46 L N 2.012 123.227 121.223 -0.014 0.000 2.418 46 L HA 0.120 4.459 4.340 -0.003 0.000 0.274 46 L C 0.802 177.632 176.870 -0.066 0.000 1.135 46 L CA 0.120 54.944 54.840 -0.027 0.000 0.870 46 L CB -0.089 41.972 42.059 0.004 0.000 1.154 46 L HN 0.640 nan 8.230 nan 0.000 0.462 47 S N 5.634 121.250 115.700 -0.140 0.000 2.608 47 S HA 0.570 5.038 4.470 -0.003 0.000 0.261 47 S C -2.424 172.146 174.600 -0.049 0.000 1.314 47 S CA -1.083 56.982 58.200 -0.225 0.000 0.992 47 S CB 0.304 63.159 63.200 -0.575 0.000 0.935 47 S HN 0.585 nan 8.310 nan 0.000 0.564 48 P HA 0.226 nan 4.420 nan 0.000 0.270 48 P C -0.554 176.858 177.300 0.186 0.000 1.223 48 P CA -0.220 62.934 63.100 0.090 0.000 0.785 48 P CB 0.119 31.885 31.700 0.110 0.000 0.923 49 T N 2.383 117.023 114.554 0.144 0.000 2.780 49 T HA 0.261 4.610 4.350 -0.003 0.000 0.294 49 T C -0.348 174.461 174.700 0.182 0.000 0.949 49 T CA 0.123 62.321 62.100 0.162 0.000 1.074 49 T CB -0.364 68.558 68.868 0.090 0.000 0.910 49 T HN 0.155 nan 8.240 nan 0.000 0.501 50 F N 3.603 123.579 119.950 0.044 0.000 2.404 50 F HA 0.360 4.884 4.527 -0.004 0.000 0.358 50 F C 0.328 176.071 175.800 -0.095 0.000 1.120 50 F CA -0.528 57.444 58.000 -0.047 0.000 1.144 50 F CB 0.625 39.525 39.000 -0.166 0.000 1.133 50 F HN 0.375 nan 8.300 nan 0.000 0.495 51 T N 7.462 121.828 114.554 -0.315 0.000 2.743 51 T HA 0.336 4.684 4.350 -0.003 0.000 0.292 51 T C -0.468 174.103 174.700 -0.215 0.000 0.972 51 T CA -0.204 61.833 62.100 -0.105 0.000 0.967 51 T CB 0.037 68.868 68.868 -0.062 0.000 0.926 51 T HN 0.247 nan 8.240 nan 0.000 0.459 52 F N 2.234 122.239 119.950 0.092 0.000 2.529 52 F HA 0.432 4.958 4.527 -0.002 0.000 0.365 52 F C 1.505 177.330 175.800 0.042 0.000 1.102 52 F CA -0.000 58.082 58.000 0.137 0.000 1.271 52 F CB 0.378 39.489 39.000 0.185 0.000 1.120 52 F HN 0.641 nan 8.300 nan 0.000 0.579 53 G N 1.191 110.090 108.800 0.165 0.000 2.563 53 G HA2 0.284 4.242 3.960 -0.003 0.000 0.283 53 G HA3 0.284 4.242 3.960 -0.003 0.000 0.283 53 G C -0.626 174.359 174.900 0.142 0.000 1.309 53 G CA -0.830 44.333 45.100 0.105 0.000 1.022 53 G HN 0.578 nan 8.290 nan 0.000 0.501 54 S N -0.660 115.095 115.700 0.092 0.000 2.525 54 S HA 0.385 4.853 4.470 -0.003 0.000 0.285 54 S C 1.355 176.016 174.600 0.100 0.000 1.283 54 S CA 0.853 59.104 58.200 0.086 0.000 1.072 54 S CB 0.644 63.880 63.200 0.059 0.000 0.867 54 S HN 1.942 nan 8.310 nan 0.000 0.492 55 G N 2.245 111.115 108.800 0.118 0.000 2.153 55 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.252 55 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.252 55 G C -0.173 174.843 174.900 0.193 0.000 0.994 55 G CA 0.383 45.570 45.100 0.144 0.000 0.698 55 G HN 0.701 nan 8.290 nan 0.000 0.521 56 E N -0.227 120.108 120.200 0.224 0.000 2.179 56 E HA 0.689 5.037 4.350 -0.003 0.000 0.275 56 E C -0.168 176.653 176.600 0.368 0.000 0.945 56 E CA -1.228 55.328 56.400 0.260 0.000 0.792 56 E CB 0.835 30.738 29.700 0.339 0.000 1.125 56 E HN 0.605 nan 8.360 nan 0.000 0.397 57 Y N 0.897 121.344 120.300 0.244 0.000 2.625 57 Y HA 0.490 5.038 4.550 -0.003 0.000 0.338 57 Y C -0.989 175.005 175.900 0.156 0.000 1.123 57 Y CA -1.343 56.812 58.100 0.092 0.000 1.046 57 Y CB 0.463 38.916 38.460 -0.012 0.000 1.299 57 Y HN 0.299 nan 8.280 nan 0.000 0.464 58 I N 2.762 123.458 120.570 0.210 0.000 2.517 58 I HA 0.111 4.279 4.170 -0.003 0.000 0.285 58 I C 0.687 176.927 176.117 0.204 0.000 1.106 58 I CA 0.427 61.764 61.300 0.062 0.000 1.402 58 I CB 1.223 39.088 38.000 -0.226 0.000 1.399 58 I HN 0.862 nan 8.210 nan 0.000 0.535 59 S N 3.870 119.651 115.700 0.134 0.000 2.512 59 S HA 0.263 4.732 4.470 -0.003 0.000 0.216 59 S C 0.455 175.113 174.600 0.098 0.000 1.006 59 S CA -0.349 57.951 58.200 0.167 0.000 0.915 59 S CB 0.252 63.508 63.200 0.094 0.000 0.824 59 S HN 0.660 nan 8.310 nan 0.000 0.497 60 N N 0.864 119.612 118.700 0.080 0.000 2.369 60 N HA 0.444 5.182 4.740 -0.003 0.000 0.287 60 N C -1.933 173.621 175.510 0.074 0.000 1.067 60 N CA -0.100 52.982 53.050 0.053 0.000 0.888 60 N CB 2.109 40.628 38.487 0.054 0.000 1.616 60 N HN 0.352 nan 8.380 nan 0.000 0.482 61 M N 1.163 120.777 119.600 0.023 0.000 2.386 61 M HA 0.423 4.902 4.480 -0.003 0.000 0.293 61 M C -1.544 174.744 176.300 -0.020 0.000 1.120 61 M CA -0.248 55.075 55.300 0.038 0.000 0.909 61 M CB 2.019 34.606 32.600 -0.021 0.000 1.661 61 M HN 0.303 nan 8.290 nan 0.000 0.452 62 T N 5.595 120.142 114.554 -0.011 0.000 2.812 62 T HA 0.647 4.996 4.350 -0.003 0.000 0.282 62 T C -0.785 173.862 174.700 -0.088 0.000 0.990 62 T CA -0.417 61.657 62.100 -0.044 0.000 0.960 62 T CB 1.039 69.897 68.868 -0.017 0.000 0.948 62 T HN 0.553 nan 8.240 nan 0.000 0.438 63 I N 3.071 123.541 120.570 -0.167 0.000 2.465 63 I HA 0.467 4.635 4.170 -0.003 0.000 0.291 63 I C 0.090 176.181 176.117 -0.044 0.000 1.014 63 I CA -0.934 60.246 61.300 -0.200 0.000 1.093 63 I CB 1.931 39.560 38.000 -0.618 0.000 1.267 63 I HN 0.308 nan 8.210 nan 0.000 0.431 64 R N 4.302 124.806 120.500 0.006 0.000 2.346 64 R HA 0.681 5.019 4.340 -0.003 0.000 0.311 64 R C -0.747 175.607 176.300 0.090 0.000 0.983 64 R CA -0.488 55.645 56.100 0.054 0.000 0.880 64 R CB 1.887 32.210 30.300 0.040 0.000 1.100 64 R HN 0.789 nan 8.270 nan 0.000 0.453 65 S N 0.126 115.901 115.700 0.125 0.000 2.565 65 S HA 0.766 5.234 4.470 -0.003 0.000 0.269 65 S C -0.319 174.360 174.600 0.133 0.000 1.153 65 S CA -0.489 57.802 58.200 0.152 0.000 0.835 65 S CB 2.257 65.580 63.200 0.205 0.000 1.122 65 S HN 0.658 nan 8.310 nan 0.000 0.462 66 G N 0.429 109.311 108.800 0.137 0.000 3.341 66 G HA2 0.345 4.303 3.960 -0.003 0.000 0.186 66 G HA3 0.345 4.303 3.960 -0.003 0.000 0.186 66 G C -0.120 174.838 174.900 0.097 0.000 1.430 66 G CA 0.165 45.330 45.100 0.108 0.000 0.961 66 G HN 0.615 nan 8.290 nan 0.000 0.767 67 D N -0.996 119.474 120.400 0.116 0.000 2.269 67 D HA 0.161 4.800 4.640 -0.003 0.000 0.208 67 D C -0.209 176.025 176.300 -0.111 0.000 0.963 67 D CA 0.583 54.605 54.000 0.036 0.000 0.864 67 D CB 0.116 40.977 40.800 0.102 0.000 0.936 67 D HN 0.238 nan 8.370 nan 0.000 0.505 68 Y N -0.731 119.617 120.300 0.080 0.000 2.633 68 Y HA 0.356 4.904 4.550 -0.002 0.000 0.339 68 Y C 0.267 176.241 175.900 0.123 0.000 1.045 68 Y CA -1.494 56.669 58.100 0.106 0.000 1.098 68 Y CB 1.207 39.725 38.460 0.098 0.000 1.296 68 Y HN -0.311 nan 8.280 nan 0.000 0.494 69 I N 2.363 123.117 120.570 0.308 0.000 2.517 69 I HA -0.020 4.149 4.170 -0.003 0.000 0.285 69 I C 0.204 176.457 176.117 0.227 0.000 1.106 69 I CA 0.265 61.704 61.300 0.232 0.000 1.402 69 I CB 0.501 38.628 38.000 0.211 0.000 1.399 69 I HN 0.775 nan 8.210 nan 0.000 0.535 70 D N 4.071 124.572 120.400 0.168 0.000 2.324 70 D HA 0.045 4.683 4.640 -0.003 0.000 0.212 70 D C 0.647 177.007 176.300 0.099 0.000 0.984 70 D CA 0.839 54.918 54.000 0.131 0.000 0.885 70 D CB 0.717 41.576 40.800 0.098 0.000 0.996 70 D HN 0.498 nan 8.370 nan 0.000 0.505 71 N N 0.003 118.754 118.700 0.085 0.000 2.504 71 N HA 0.345 5.083 4.740 -0.003 0.000 0.268 71 N C -1.892 173.655 175.510 0.061 0.000 1.184 71 N CA -0.435 52.653 53.050 0.064 0.000 0.875 71 N CB 2.675 41.175 38.487 0.021 0.000 1.630 71 N HN -0.059 nan 8.380 nan 0.000 0.486 72 I N 1.271 121.893 120.570 0.088 0.000 2.686 72 I HA 0.547 4.715 4.170 -0.003 0.000 0.295 72 I C -0.984 175.183 176.117 0.082 0.000 1.114 72 I CA -0.265 61.100 61.300 0.109 0.000 1.038 72 I CB 1.801 39.920 38.000 0.199 0.000 1.238 72 I HN 0.698 nan 8.210 nan 0.000 0.420 73 S N 5.715 121.460 115.700 0.074 0.000 2.579 73 S HA 0.832 5.301 4.470 -0.003 0.000 0.272 73 S C -1.023 173.666 174.600 0.147 0.000 1.141 73 S CA -0.638 57.564 58.200 0.002 0.000 0.843 73 S CB 2.036 65.174 63.200 -0.104 0.000 1.122 73 S HN 0.711 nan 8.310 nan 0.000 0.468 74 F N -1.169 118.811 119.950 0.050 0.000 2.686 74 F HA 0.856 5.382 4.527 -0.001 0.000 0.311 74 F C -1.005 174.775 175.800 -0.033 0.000 1.128 74 F CA -0.875 57.122 58.000 -0.005 0.000 0.946 74 F CB 1.170 40.160 39.000 -0.016 0.000 1.336 74 F HN 0.857 nan 8.300 nan 0.000 0.457 75 E N 0.672 121.062 120.200 0.317 0.000 2.312 75 E HA 0.583 4.931 4.350 -0.003 0.000 0.267 75 E C -1.307 175.436 176.600 0.237 0.000 0.894 75 E CA -0.777 55.747 56.400 0.206 0.000 0.773 75 E CB 2.523 32.281 29.700 0.097 0.000 1.241 75 E HN 0.950 nan 8.360 nan 0.000 0.432 76 T N -0.121 114.543 114.554 0.183 0.000 2.937 76 T HA 0.195 4.543 4.350 -0.003 0.000 0.283 76 T C 1.175 175.854 174.700 -0.036 0.000 1.012 76 T CA -0.563 61.598 62.100 0.101 0.000 0.997 76 T CB 0.961 69.950 68.868 0.202 0.000 1.136 76 T HN 0.595 nan 8.240 nan 0.000 0.551 77 N N 0.741 119.284 118.700 -0.262 0.000 2.443 77 N HA -0.110 4.628 4.740 -0.003 0.000 0.184 77 N C 1.325 176.756 175.510 -0.131 0.000 1.037 77 N CA 1.015 53.872 53.050 -0.322 0.000 0.896 77 N CB -0.547 37.454 38.487 -0.810 0.000 0.959 77 N HN 0.713 nan 8.380 nan 0.000 0.442 78 M N -0.933 118.634 119.600 -0.056 0.000 2.495 78 M HA 0.210 4.688 4.480 -0.003 0.000 0.237 78 M C 0.891 177.206 176.300 0.026 0.000 1.131 78 M CA 0.549 55.850 55.300 0.001 0.000 1.032 78 M CB 0.320 32.936 32.600 0.027 0.000 1.513 78 M HN 0.328 nan 8.290 nan 0.000 0.488 79 G N 1.734 110.555 108.800 0.035 0.000 2.141 79 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.242 79 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.242 79 G C 0.051 174.994 174.900 0.073 0.000 0.982 79 G CA -0.197 44.929 45.100 0.044 0.000 0.662 79 G HN 0.416 nan 8.290 nan 0.000 0.527 80 R N -0.355 120.223 120.500 0.129 0.000 2.543 80 R HA 0.759 5.097 4.340 -0.003 0.000 0.268 80 R C 0.471 176.888 176.300 0.196 0.000 1.067 80 R CA -0.312 55.907 56.100 0.197 0.000 1.142 80 R CB 0.708 31.188 30.300 0.301 0.000 1.110 80 R HN 0.301 nan 8.270 nan 0.000 0.549 81 R N 0.672 121.281 120.500 0.181 0.000 2.725 81 R HA 0.403 4.741 4.340 -0.003 0.000 0.277 81 R C -1.502 174.750 176.300 -0.080 0.000 0.987 81 R CA -0.767 55.328 56.100 -0.009 0.000 0.901 81 R CB 1.940 32.216 30.300 -0.040 0.000 1.207 81 R HN 0.413 nan 8.270 nan 0.000 0.463 82 F N 0.857 120.398 119.950 -0.682 0.000 2.547 82 F HA 0.588 5.115 4.527 -0.001 0.000 0.316 82 F C 0.333 175.783 175.800 -0.583 0.000 1.121 82 F CA 0.502 58.044 58.000 -0.763 0.000 0.911 82 F CB 1.869 39.813 39.000 -1.761 0.000 1.179 82 F HN 0.799 nan 8.300 nan 0.000 0.443 83 G N 5.164 113.312 108.800 -1.086 0.000 2.681 83 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.220 83 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.220 83 G C -2.929 171.522 174.900 -0.747 0.000 1.353 83 G CA -0.674 43.693 45.100 -1.223 0.000 0.872 83 G HN 0.644 nan 8.290 nan 0.000 0.557 84 P HA 0.560 nan 4.420 nan 0.000 0.275 84 P C -1.191 175.676 177.300 -0.722 0.000 1.228 84 P CA 0.193 62.998 63.100 -0.492 0.000 0.786 84 P CB 0.528 32.070 31.700 -0.263 0.000 0.927 85 Y N 0.021 120.209 120.300 -0.187 0.000 2.602 85 Y HA 0.644 5.191 4.550 -0.005 0.000 0.342 85 Y C 1.069 176.935 175.900 -0.057 0.000 1.029 85 Y CA 0.270 58.284 58.100 -0.143 0.000 1.080 85 Y CB 2.031 40.388 38.460 -0.171 0.000 1.284 85 Y HN 0.904 nan 8.280 nan 0.000 0.485 86 G N -0.276 108.619 108.800 0.157 0.000 2.362 86 G HA2 0.340 4.298 3.960 -0.003 0.000 0.517 86 G HA3 0.340 4.298 3.960 -0.003 0.000 0.517 86 G C -0.293 174.623 174.900 0.028 0.000 1.256 86 G CA -0.491 44.672 45.100 0.105 0.000 1.027 86 G HN 1.080 nan 8.290 nan 0.000 0.491 87 G N -0.860 107.936 108.800 -0.006 0.000 2.531 87 G HA2 0.666 4.624 3.960 -0.003 0.000 0.281 87 G HA3 0.666 4.624 3.960 -0.003 0.000 0.281 87 G C 0.426 175.291 174.900 -0.058 0.000 1.382 87 G CA 0.800 45.842 45.100 -0.096 0.000 1.045 87 G HN 1.420 nan 8.290 nan 0.000 0.533 88 S N -1.414 114.238 115.700 -0.080 0.000 2.669 88 S HA 0.693 5.162 4.470 -0.003 0.000 0.270 88 S C 0.684 175.274 174.600 -0.017 0.000 1.225 88 S CA 0.547 58.720 58.200 -0.046 0.000 0.991 88 S CB 0.923 64.091 63.200 -0.054 0.000 0.987 88 S HN 1.965 nan 8.310 nan 0.000 0.552 89 G N -0.240 108.559 108.800 -0.003 0.000 2.627 89 G HA2 0.403 4.362 3.960 -0.003 0.000 0.214 89 G HA3 0.403 4.362 3.960 -0.003 0.000 0.214 89 G C 0.097 175.018 174.900 0.034 0.000 1.331 89 G CA -0.384 44.725 45.100 0.015 0.000 0.891 89 G HN 2.055 nan 8.290 nan 0.000 0.539 90 G N -2.110 106.719 108.800 0.048 0.000 2.767 90 G HA2 0.431 4.389 3.960 -0.003 0.000 0.686 90 G HA3 0.431 4.389 3.960 -0.003 0.000 0.686 90 G C 0.312 175.246 174.900 0.056 0.000 1.213 90 G CA 0.793 45.932 45.100 0.065 0.000 0.803 90 G HN 2.629 nan 8.290 nan 0.000 0.603 91 S N 0.980 116.719 115.700 0.065 0.000 2.531 91 S HA 0.731 5.199 4.470 -0.003 0.000 0.279 91 S C 0.697 175.346 174.600 0.081 0.000 1.305 91 S CA 0.575 58.812 58.200 0.063 0.000 1.058 91 S CB 1.738 64.974 63.200 0.061 0.000 0.899 91 S HN 2.270 nan 8.310 nan 0.000 0.493 92 A N 3.646 126.504 122.820 0.064 0.000 2.306 92 A HA 0.692 5.010 4.320 -0.003 0.000 0.314 92 A C -0.033 177.604 177.584 0.088 0.000 1.164 92 A CA -0.902 51.174 52.037 0.066 0.000 0.822 92 A CB 0.421 19.442 19.000 0.034 0.000 1.130 92 A HN 0.914 nan 8.150 nan 0.000 0.496 93 N N 0.523 119.295 118.700 0.121 0.000 2.287 93 N HA 0.450 5.188 4.740 -0.003 0.000 0.289 93 N C -1.518 174.060 175.510 0.113 0.000 1.066 93 N CA -0.297 52.847 53.050 0.157 0.000 0.841 93 N CB 2.434 41.114 38.487 0.321 0.000 1.599 93 N HN 0.543 nan 8.380 nan 0.000 0.476 94 T N 1.606 116.204 114.554 0.073 0.000 2.807 94 T HA 0.442 4.790 4.350 -0.003 0.000 0.279 94 T C 0.274 174.982 174.700 0.013 0.000 0.993 94 T CA -0.505 61.612 62.100 0.028 0.000 0.970 94 T CB 1.073 69.950 68.868 0.014 0.000 0.950 94 T HN 0.173 nan 8.240 nan 0.000 0.441 95 L N 3.126 124.323 121.223 -0.042 0.000 2.268 95 L HA 0.399 4.737 4.340 -0.003 0.000 0.289 95 L C 0.332 177.142 176.870 -0.100 0.000 1.064 95 L CA -0.398 54.349 54.840 -0.155 0.000 0.824 95 L CB 0.603 42.452 42.059 -0.349 0.000 1.202 95 L HN 0.570 nan 8.230 nan 0.000 0.433 96 S N 2.541 118.209 115.700 -0.053 0.000 2.437 96 S HA 0.286 4.755 4.470 -0.003 0.000 0.305 96 S C 0.106 174.717 174.600 0.020 0.000 1.109 96 S CA -0.666 57.532 58.200 -0.005 0.000 1.099 96 S CB 0.883 64.090 63.200 0.011 0.000 1.004 96 S HN 0.808 nan 8.310 nan 0.000 0.475 97 N N -0.017 118.708 118.700 0.043 0.000 2.727 97 N HA -0.156 4.582 4.740 -0.003 0.000 0.251 97 N C -0.346 175.223 175.510 0.099 0.000 1.040 97 N CA 0.530 53.625 53.050 0.074 0.000 0.712 97 N CB -1.454 37.072 38.487 0.065 0.000 0.912 97 N HN 0.445 nan 8.380 nan 0.000 0.545 98 V N -3.104 116.874 119.914 0.108 0.000 3.229 98 V HA 0.647 4.766 4.120 -0.003 0.000 0.310 98 V C 0.164 176.371 176.094 0.189 0.000 1.206 98 V CA -0.850 61.534 62.300 0.140 0.000 1.051 98 V CB 2.295 34.145 31.823 0.045 0.000 1.183 98 V HN 0.223 nan 8.190 nan 0.000 0.466 99 K N 0.787 121.268 120.400 0.135 0.000 2.559 99 K HA 0.633 4.951 4.320 -0.003 0.000 0.249 99 K C -1.515 175.123 176.600 0.063 0.000 0.958 99 K CA -0.561 55.727 56.287 -0.000 0.000 0.901 99 K CB 1.788 34.043 32.500 -0.407 0.000 1.124 99 K HN 0.682 nan 8.250 nan 0.000 0.437 100 V N 6.974 126.946 119.914 0.096 0.000 2.508 100 V HA 0.073 4.192 4.120 -0.003 0.000 0.281 100 V C 1.292 177.390 176.094 0.006 0.000 1.041 100 V CA 0.057 62.406 62.300 0.082 0.000 1.016 100 V CB 0.709 32.538 31.823 0.010 0.000 0.984 100 V HN 0.830 nan 8.190 nan 0.000 0.478 101 I N 1.279 121.875 120.570 0.043 0.000 4.032 101 I HA 0.384 4.552 4.170 -0.003 0.000 0.313 101 I C 0.541 176.646 176.117 -0.019 0.000 1.272 101 I CA 0.287 61.576 61.300 -0.019 0.000 1.307 101 I CB 0.433 38.419 38.000 -0.022 0.000 1.155 101 I HN 0.527 nan 8.210 nan 0.000 0.431 102 Q N 1.498 121.334 119.800 0.060 0.000 2.377 102 Q HA 0.618 4.956 4.340 -0.003 0.000 0.279 102 Q C -1.430 174.647 176.000 0.128 0.000 1.049 102 Q CA -0.569 55.256 55.803 0.036 0.000 0.825 102 Q CB 3.497 32.201 28.738 -0.056 0.000 1.401 102 Q HN 0.210 nan 8.270 nan 0.000 0.404 103 I N 2.503 123.122 120.570 0.082 0.000 2.420 103 I HA 0.356 4.524 4.170 -0.003 0.000 0.282 103 I C -0.692 175.477 176.117 0.087 0.000 1.019 103 I CA -0.630 60.740 61.300 0.117 0.000 1.130 103 I CB 0.943 39.007 38.000 0.106 0.000 1.262 103 I HN 0.463 nan 8.210 nan 0.000 0.454 104 N N 3.871 122.578 118.700 0.011 0.000 2.563 104 N HA 0.841 5.580 4.740 -0.003 0.000 0.288 104 N C 0.057 175.211 175.510 -0.594 0.000 1.246 104 N CA -0.482 52.393 53.050 -0.292 0.000 0.946 104 N CB 2.196 40.577 38.487 -0.178 0.000 1.213 104 N HN 0.717 nan 8.380 nan 0.000 0.578 105 G N -1.216 106.813 108.800 -1.284 0.000 2.348 105 G HA2 0.399 4.357 3.960 -0.003 0.000 0.296 105 G HA3 0.399 4.357 3.960 -0.003 0.000 0.296 105 G C -1.781 172.628 174.900 -0.819 0.000 1.258 105 G CA -0.269 44.281 45.100 -0.917 0.000 0.868 105 G HN 0.492 nan 8.290 nan 0.000 0.488 106 S N -1.235 114.363 115.700 -0.170 0.000 2.548 106 S HA 0.875 5.343 4.470 -0.003 0.000 0.276 106 S C -0.531 174.259 174.600 0.316 0.000 1.129 106 S CA 0.498 58.755 58.200 0.095 0.000 0.931 106 S CB 1.206 64.422 63.200 0.026 0.000 1.068 106 S HN 2.125 nan 8.310 nan 0.000 0.480 107 A N 2.629 125.665 122.820 0.360 0.000 2.572 107 A HA 0.928 5.246 4.320 -0.003 0.000 0.295 107 A C 0.233 177.949 177.584 0.221 0.000 1.072 107 A CA -0.148 52.074 52.037 0.308 0.000 0.691 107 A CB 1.154 20.335 19.000 0.301 0.000 1.291 107 A HN 1.158 nan 8.150 nan 0.000 0.404 108 G N -0.284 108.633 108.800 0.194 0.000 3.009 108 G HA2 0.433 4.391 3.960 -0.003 0.000 0.193 108 G HA3 0.433 4.391 3.960 -0.003 0.000 0.193 108 G C 0.034 174.973 174.900 0.064 0.000 1.636 108 G CA 0.752 45.935 45.100 0.139 0.000 0.832 108 G HN 0.707 nan 8.290 nan 0.000 0.795 109 D N -0.670 119.740 120.400 0.016 0.000 2.355 109 D HA 0.196 4.834 4.640 -0.003 0.000 0.218 109 D C -0.052 175.832 176.300 -0.693 0.000 1.004 109 D CA 0.435 54.274 54.000 -0.268 0.000 0.880 109 D CB 0.050 40.672 40.800 -0.295 0.000 0.911 109 D HN 0.347 nan 8.370 nan 0.000 0.528 110 Y N -1.099 119.280 120.300 0.132 0.000 2.705 110 Y HA 0.447 4.994 4.550 -0.004 0.000 0.332 110 Y C -0.900 175.148 175.900 0.246 0.000 1.157 110 Y CA -1.645 56.549 58.100 0.156 0.000 1.091 110 Y CB 1.062 39.573 38.460 0.085 0.000 1.301 110 Y HN -0.236 nan 8.280 nan 0.000 0.488 111 L N 1.845 123.333 121.223 0.442 0.000 2.270 111 L HA 0.388 4.726 4.340 -0.003 0.000 0.286 111 L C -0.270 176.835 176.870 0.392 0.000 1.059 111 L CA 0.037 55.095 54.840 0.363 0.000 0.839 111 L CB 0.088 42.324 42.059 0.294 0.000 1.221 111 L HN 0.641 nan 8.230 nan 0.000 0.431 112 D N 0.982 121.547 120.400 0.276 0.000 2.123 112 D HA 0.007 4.646 4.640 -0.003 0.000 0.200 112 D C 0.182 176.512 176.300 0.050 0.000 0.976 112 D CA 1.471 55.493 54.000 0.036 0.000 0.831 112 D CB 0.256 41.016 40.800 -0.067 0.000 0.974 112 D HN 0.603 nan 8.370 nan 0.000 0.469 113 S N -1.058 114.712 115.700 0.116 0.000 2.565 113 S HA 0.629 5.097 4.470 -0.003 0.000 0.269 113 S C -1.409 173.266 174.600 0.126 0.000 1.153 113 S CA -1.104 57.160 58.200 0.106 0.000 0.835 113 S CB 1.446 64.671 63.200 0.041 0.000 1.122 113 S HN 0.032 nan 8.310 nan 0.000 0.462 114 L N 1.255 122.573 121.223 0.159 0.000 2.381 114 L HA 0.658 4.996 4.340 -0.003 0.000 0.268 114 L C -1.443 175.538 176.870 0.184 0.000 0.997 114 L CA -0.648 54.280 54.840 0.147 0.000 0.818 114 L CB 2.132 44.297 42.059 0.177 0.000 1.310 114 L HN 0.745 nan 8.230 nan 0.000 0.416 115 D N 3.083 123.550 120.400 0.110 0.000 2.462 115 D HA 0.378 5.016 4.640 -0.003 0.000 0.245 115 D C -0.909 175.498 176.300 0.178 0.000 1.122 115 D CA -0.306 53.770 54.000 0.126 0.000 0.864 115 D CB 1.113 41.973 40.800 0.100 0.000 1.098 115 D HN 0.109 nan 8.370 nan 0.000 0.541 116 I N 4.187 124.878 120.570 0.201 0.000 2.321 116 I HA 0.231 4.400 4.170 -0.003 0.000 0.291 116 I C -0.341 175.895 176.117 0.198 0.000 0.998 116 I CA -0.638 60.816 61.300 0.257 0.000 1.227 116 I CB 0.221 38.403 38.000 0.303 0.000 1.368 116 I HN 0.265 nan 8.210 nan 0.000 0.466 117 Y N 7.273 127.700 120.300 0.211 0.000 2.342 117 Y HA 0.524 5.072 4.550 -0.003 0.000 0.334 117 Y C 0.002 176.024 175.900 0.203 0.000 1.067 117 Y CA -0.485 57.705 58.100 0.150 0.000 1.128 117 Y CB 1.240 39.706 38.460 0.010 0.000 1.200 117 Y HN 0.503 nan 8.280 nan 0.000 0.464 118 Y N -1.011 119.367 120.300 0.131 0.000 2.624 118 Y HA 0.567 5.116 4.550 -0.002 0.000 0.334 118 Y C -1.647 174.276 175.900 0.039 0.000 1.155 118 Y CA -1.744 56.394 58.100 0.062 0.000 1.046 118 Y CB 1.077 39.569 38.460 0.052 0.000 1.316 118 Y HN 0.379 nan 8.280 nan 0.000 0.457 119 D N 2.544 123.016 120.400 0.119 0.000 2.210 119 D HA 0.188 4.826 4.640 -0.003 0.000 0.249 119 D C -0.265 176.147 176.300 0.187 0.000 1.078 119 D CA -0.351 53.675 54.000 0.043 0.000 0.875 119 D CB 1.251 42.047 40.800 -0.007 0.000 1.175 119 D HN 0.817 nan 8.370 nan 0.000 0.440 120 N N 0.000 118.776 118.700 0.127 0.000 1.763 120 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 120 N CA 0.000 53.158 53.050 0.180 0.000 0.885 120 N CB 0.000 38.578 38.487 0.151 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667