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 1iru_1_N DATA FIRST_RESID 1 DATA SEQUENCE TQNPMVTGTS VLGVKFEGGV VIAADMLGSY GSLARFRNIS RIMRVNNSTM DATA SEQUENCE LGASGDYADF QYLKQVLGQM VIDEELLGDG HSYSPRAIHS WLTRAMYSRR DATA SEQUENCE SKMNPLWNTM VIGGYADGES FLGYVDMLGV AYEAPSLATG YGAYLAQPLL DATA SEQUENCE REVLEKQPVL SQTEARDLVE RCMRVLYYRD ARSYNRFQTA TVTEKGVEIE DATA SEQUENCE GPLSTETNWD IAHMISG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.783 174.700 0.138 0.000 1.109 1 T CA 0.000 62.149 62.100 0.081 0.000 1.349 1 T CB 0.000 68.935 68.868 0.111 0.000 0.612 2 Q N 1.112 120.921 119.800 0.015 0.000 2.396 2 Q HA 0.249 4.589 4.340 0.000 0.000 0.220 2 Q C 0.013 175.878 176.000 -0.225 0.000 0.900 2 Q CA 0.553 56.365 55.803 0.014 0.000 0.925 2 Q CB 0.501 29.243 28.738 0.007 0.000 1.065 2 Q HN 0.521 nan 8.270 nan 0.000 0.535 3 N N 1.858 120.367 118.700 -0.319 0.000 2.549 3 N HA 0.260 5.000 4.740 0.000 0.000 0.281 3 N C -2.705 172.515 175.510 -0.484 0.000 1.084 3 N CA -1.056 51.728 53.050 -0.443 0.000 0.862 3 N CB 2.465 40.810 38.487 -0.238 0.000 1.333 3 N HN -0.017 nan 8.380 nan 0.000 0.523 4 P HA 0.126 nan 4.420 nan 0.000 0.268 4 P C 0.232 177.388 177.300 -0.240 0.000 1.205 4 P CA -0.204 62.579 63.100 -0.528 0.000 0.771 4 P CB 1.305 32.530 31.700 -0.791 0.000 0.858 5 M N 1.543 121.104 119.600 -0.065 0.000 2.940 5 M HA 0.129 4.609 4.480 0.000 0.000 0.162 5 M C 0.392 176.802 176.300 0.183 0.000 1.557 5 M CA 0.337 55.667 55.300 0.050 0.000 1.498 5 M CB -0.497 32.196 32.600 0.155 0.000 0.812 5 M HN -0.019 nan 8.290 nan 0.000 0.520 6 V N 2.653 122.745 119.914 0.297 0.000 2.488 6 V HA 0.302 4.422 4.120 0.000 0.000 0.277 6 V C 0.317 176.565 176.094 0.257 0.000 1.046 6 V CA -0.155 62.344 62.300 0.333 0.000 0.986 6 V CB 0.568 32.616 31.823 0.376 0.000 0.989 6 V HN 0.742 nan 8.190 nan 0.000 0.475 7 T N 1.872 116.553 114.554 0.211 0.000 2.916 7 T HA 0.816 5.166 4.350 0.000 0.000 0.292 7 T C -0.141 174.661 174.700 0.168 0.000 1.064 7 T CA -0.485 61.734 62.100 0.199 0.000 1.011 7 T CB 2.071 71.037 68.868 0.164 0.000 1.152 7 T HN 0.862 nan 8.240 nan 0.000 0.510 8 G N -0.037 108.865 108.800 0.170 0.000 2.452 8 G HA2 0.542 4.503 3.960 0.000 0.000 0.324 8 G HA3 0.542 4.503 3.960 0.000 0.000 0.324 8 G C 0.021 174.999 174.900 0.129 0.000 1.214 8 G CA -0.388 44.787 45.100 0.126 0.000 0.947 8 G HN 0.936 nan 8.290 nan 0.000 0.478 9 T N 0.328 114.960 114.554 0.131 0.000 3.768 9 T HA 0.337 4.687 4.350 0.000 0.000 0.372 9 T C 1.637 176.414 174.700 0.129 0.000 1.243 9 T CA 0.568 62.760 62.100 0.154 0.000 0.944 9 T CB -0.323 68.650 68.868 0.175 0.000 1.883 9 T HN 0.939 nan 8.240 nan 0.000 0.541 10 S N -0.414 115.372 115.700 0.143 0.000 2.560 10 S HA 0.368 4.839 4.470 0.000 0.000 0.276 10 S C -0.447 174.191 174.600 0.065 0.000 1.350 10 S CA -0.849 57.415 58.200 0.107 0.000 1.024 10 S CB 0.236 63.509 63.200 0.121 0.000 0.864 10 S HN 0.608 nan 8.310 nan 0.000 0.536 11 V N 1.928 121.870 119.914 0.047 0.000 2.686 11 V HA 0.459 4.579 4.120 0.000 0.000 0.306 11 V C -0.418 175.692 176.094 0.026 0.000 1.065 11 V CA -0.725 61.591 62.300 0.026 0.000 0.894 11 V CB 1.610 33.440 31.823 0.012 0.000 1.004 11 V HN 0.834 nan 8.190 nan 0.000 0.424 12 L N 3.244 124.472 121.223 0.009 0.000 2.330 12 L HA 0.998 5.339 4.340 0.000 0.000 0.271 12 L C 0.350 177.234 176.870 0.023 0.000 1.013 12 L CA -0.548 54.296 54.840 0.007 0.000 0.816 12 L CB 2.258 44.300 42.059 -0.027 0.000 1.287 12 L HN 0.793 nan 8.230 nan 0.000 0.435 13 G N 0.827 109.644 108.800 0.028 0.000 2.734 13 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 13 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 13 G C -2.224 172.698 174.900 0.037 0.000 1.422 13 G CA -0.325 44.800 45.100 0.041 0.000 1.177 13 G HN 0.380 nan 8.290 nan 0.000 0.565 14 V N 2.181 122.133 119.914 0.064 0.000 2.971 14 V HA 0.828 4.948 4.120 0.000 0.000 0.309 14 V C -0.953 175.210 176.094 0.115 0.000 1.130 14 V CA -1.058 61.284 62.300 0.070 0.000 0.964 14 V CB 2.281 34.147 31.823 0.071 0.000 1.029 14 V HN 0.943 nan 8.190 nan 0.000 0.427 15 K N 4.895 125.338 120.400 0.072 0.000 2.156 15 K HA 0.765 5.086 4.320 0.000 0.000 0.250 15 K C -1.071 175.597 176.600 0.114 0.000 0.955 15 K CA -0.452 55.852 56.287 0.028 0.000 0.855 15 K CB 2.021 34.483 32.500 -0.063 0.000 1.101 15 K HN 0.604 nan 8.250 nan 0.000 0.434 16 F N -1.914 118.040 119.950 0.007 0.000 2.691 16 F HA 0.410 4.937 4.527 0.001 0.000 0.334 16 F C -0.330 175.470 175.800 -0.001 0.000 1.107 16 F CA -1.493 56.506 58.000 -0.002 0.000 0.991 16 F CB 0.691 39.682 39.000 -0.015 0.000 1.400 16 F HN 0.299 nan 8.300 nan 0.000 0.503 17 E N 1.213 121.538 120.200 0.208 0.000 2.406 17 E HA 0.263 4.613 4.350 0.000 0.000 0.247 17 E C 0.803 177.394 176.600 -0.016 0.000 1.160 17 E CA 1.288 57.742 56.400 0.092 0.000 0.950 17 E CB -0.025 29.752 29.700 0.129 0.000 0.993 17 E HN 1.025 nan 8.360 nan 0.000 0.472 18 G N 2.528 111.212 108.800 -0.194 0.000 2.137 18 G HA2 -0.179 3.781 3.960 0.000 0.000 0.237 18 G HA3 -0.179 3.781 3.960 0.000 0.000 0.237 18 G C 0.420 174.659 174.900 -1.103 0.000 1.002 18 G CA 0.001 44.799 45.100 -0.503 0.000 0.702 18 G HN 0.933 nan 8.290 nan 0.000 0.515 19 G N -2.626 105.456 108.800 -1.197 0.000 2.322 19 G HA2 0.649 4.610 3.960 0.000 0.000 0.295 19 G HA3 0.649 4.610 3.960 0.000 0.000 0.295 19 G C -1.388 172.657 174.900 -1.426 0.000 1.369 19 G CA 0.297 44.620 45.100 -1.296 0.000 0.821 19 G HN 1.297 nan 8.290 nan 0.000 0.536 20 V N -0.777 118.772 119.914 -0.608 0.000 3.007 20 V HA 0.839 4.959 4.120 0.000 0.000 0.311 20 V C -0.660 175.579 176.094 0.241 0.000 1.120 20 V CA -0.874 61.338 62.300 -0.146 0.000 0.980 20 V CB 1.783 33.596 31.823 -0.017 0.000 1.033 20 V HN 1.245 nan 8.190 nan 0.000 0.429 21 V N 4.748 124.850 119.914 0.314 0.000 2.735 21 V HA 0.710 4.830 4.120 0.000 0.000 0.310 21 V C -1.110 175.070 176.094 0.143 0.000 1.061 21 V CA -0.376 62.078 62.300 0.256 0.000 0.913 21 V CB 1.860 33.829 31.823 0.243 0.000 1.005 21 V HN 0.768 nan 8.190 nan 0.000 0.428 22 I N 4.974 125.613 120.570 0.116 0.000 2.730 22 I HA 0.852 5.022 4.170 0.000 0.000 0.298 22 I C -0.233 175.928 176.117 0.073 0.000 1.089 22 I CA -0.728 60.622 61.300 0.084 0.000 1.041 22 I CB 2.206 40.258 38.000 0.088 0.000 1.235 22 I HN 0.804 nan 8.210 nan 0.000 0.423 23 A N 4.373 127.215 122.820 0.037 0.000 2.414 23 A HA 0.979 5.299 4.320 0.000 0.000 0.306 23 A C -1.281 176.311 177.584 0.013 0.000 1.054 23 A CA -0.523 51.525 52.037 0.018 0.000 0.724 23 A CB 1.880 20.816 19.000 -0.108 0.000 1.267 23 A HN 0.870 nan 8.150 nan 0.000 0.418 24 A N 2.387 125.250 122.820 0.072 0.000 2.491 24 A HA 0.613 4.933 4.320 0.000 0.000 0.293 24 A C -0.835 176.851 177.584 0.169 0.000 1.047 24 A CA -0.375 51.710 52.037 0.081 0.000 0.735 24 A CB 0.708 19.745 19.000 0.061 0.000 1.281 24 A HN 1.214 nan 8.150 nan 0.000 0.398 25 D N 1.598 122.105 120.400 0.178 0.000 2.363 25 D HA 0.190 4.830 4.640 0.000 0.000 0.240 25 D C 0.639 177.059 176.300 0.199 0.000 1.236 25 D CA -0.218 53.942 54.000 0.267 0.000 0.927 25 D CB 0.363 41.335 40.800 0.286 0.000 1.150 25 D HN 0.442 nan 8.370 nan 0.000 0.458 26 M N -0.121 119.605 119.600 0.210 0.000 2.626 26 M HA 0.166 4.647 4.480 0.000 0.000 0.262 26 M C -0.245 176.081 176.300 0.044 0.000 1.256 26 M CA -0.627 54.747 55.300 0.124 0.000 0.981 26 M CB -0.120 32.557 32.600 0.127 0.000 1.492 26 M HN 0.231 nan 8.290 nan 0.000 0.474 27 L N 0.720 121.970 121.223 0.044 0.000 2.307 27 L HA 0.669 5.009 4.340 0.000 0.000 0.282 27 L C 0.219 177.062 176.870 -0.046 0.000 1.051 27 L CA -0.050 54.751 54.840 -0.064 0.000 0.804 27 L CB 1.465 43.500 42.059 -0.041 0.000 1.197 27 L HN 0.146 nan 8.230 nan 0.000 0.431 28 G N 3.177 111.946 108.800 -0.051 0.000 2.788 28 G HA2 0.475 4.435 3.960 0.000 0.000 0.327 28 G HA3 0.475 4.435 3.960 0.000 0.000 0.327 28 G C -0.686 174.256 174.900 0.070 0.000 1.249 28 G CA -0.296 44.817 45.100 0.021 0.000 1.063 28 G HN 0.634 nan 8.290 nan 0.000 0.497 29 S N 0.657 116.406 115.700 0.081 0.000 2.610 29 S HA 0.362 4.832 4.470 0.000 0.000 0.273 29 S C -0.957 173.749 174.600 0.177 0.000 1.274 29 S CA -0.213 58.039 58.200 0.086 0.000 1.023 29 S CB 1.130 64.379 63.200 0.082 0.000 0.962 29 S HN 0.558 nan 8.310 nan 0.000 0.523 30 Y N 1.894 122.181 120.300 -0.020 0.000 2.748 30 Y HA 0.488 5.038 4.550 0.000 0.000 0.359 30 Y C 0.602 176.491 175.900 -0.018 0.000 1.030 30 Y CA 0.496 58.588 58.100 -0.014 0.000 1.169 30 Y CB -0.266 38.162 38.460 -0.053 0.000 1.127 30 Y HN 0.962 nan 8.280 nan 0.000 0.644 31 G N 1.790 110.568 108.800 -0.038 0.000 2.527 31 G HA2 -0.333 3.627 3.960 0.000 0.000 0.262 31 G HA3 -0.333 3.627 3.960 0.000 0.000 0.262 31 G C 0.863 175.767 174.900 0.006 0.000 1.153 31 G CA 0.280 45.337 45.100 -0.071 0.000 0.954 31 G HN 1.117 nan 8.290 nan 0.000 0.552 32 S N -0.188 115.516 115.700 0.006 0.000 2.577 32 S HA 0.543 5.013 4.470 0.000 0.000 0.219 32 S C 0.665 175.282 174.600 0.028 0.000 0.962 32 S CA 0.984 59.197 58.200 0.022 0.000 0.921 32 S CB 0.475 63.683 63.200 0.013 0.000 0.789 32 S HN 1.434 nan 8.310 nan 0.000 0.497 33 L N 2.763 124.010 121.223 0.041 0.000 2.265 33 L HA 0.690 5.030 4.340 0.000 0.000 0.288 33 L C 0.116 176.979 176.870 -0.013 0.000 1.058 33 L CA -0.596 54.258 54.840 0.023 0.000 0.809 33 L CB 0.612 42.700 42.059 0.048 0.000 1.179 33 L HN 0.196 nan 8.230 nan 0.000 0.429 34 A N 6.043 128.837 122.820 -0.044 0.000 2.666 34 A HA 0.229 4.550 4.320 0.000 0.000 0.301 34 A C 1.253 178.721 177.584 -0.193 0.000 1.470 34 A CA -0.087 51.882 52.037 -0.113 0.000 1.159 34 A CB -0.501 18.432 19.000 -0.113 0.000 1.116 34 A HN 0.994 nan 8.150 nan 0.000 0.548 35 R N 2.120 122.467 120.500 -0.255 0.000 2.064 35 R HA 0.159 4.499 4.340 0.000 0.000 0.221 35 R C -0.585 175.317 176.300 -0.663 0.000 1.136 35 R CA 0.855 56.646 56.100 -0.514 0.000 0.980 35 R CB 0.159 30.023 30.300 -0.726 0.000 0.876 35 R HN 0.590 nan 8.270 nan 0.000 0.437 36 F N 0.993 120.847 119.950 -0.160 0.000 2.325 36 F HA 0.391 4.918 4.527 0.000 0.000 0.369 36 F C 0.721 176.383 175.800 -0.230 0.000 1.095 36 F CA -0.830 57.066 58.000 -0.173 0.000 1.082 36 F CB 1.597 40.490 39.000 -0.178 0.000 1.289 36 F HN -0.081 nan 8.300 nan 0.000 0.462 37 R N 0.488 120.927 120.500 -0.102 0.000 2.310 37 R HA 0.018 4.358 4.340 0.000 0.000 0.202 37 R C 0.276 176.543 176.300 -0.054 0.000 0.933 37 R CA 0.241 56.182 56.100 -0.265 0.000 1.054 37 R CB -0.101 30.022 30.300 -0.295 0.000 0.985 37 R HN 0.351 nan 8.270 nan 0.000 0.489 38 N N 1.212 119.920 118.700 0.013 0.000 2.679 38 N HA 0.180 4.921 4.740 0.000 0.000 0.302 38 N C -1.197 174.321 175.510 0.014 0.000 1.941 38 N CA -0.481 52.593 53.050 0.039 0.000 0.875 38 N CB 0.467 38.986 38.487 0.054 0.000 1.278 38 N HN 0.166 nan 8.380 nan 0.000 0.490 39 I N -2.293 118.262 120.570 -0.026 0.000 2.569 39 I HA 0.620 4.790 4.170 0.000 0.000 0.296 39 I C -0.202 175.934 176.117 0.033 0.000 1.028 39 I CA -1.059 60.206 61.300 -0.058 0.000 1.082 39 I CB 2.059 39.858 38.000 -0.335 0.000 1.264 39 I HN -0.029 nan 8.210 nan 0.000 0.429 40 S N 3.907 119.702 115.700 0.159 0.000 2.489 40 S HA 0.413 4.884 4.470 0.000 0.000 0.277 40 S C 0.479 175.312 174.600 0.389 0.000 1.230 40 S CA -0.598 57.737 58.200 0.225 0.000 1.053 40 S CB 0.376 63.703 63.200 0.211 0.000 0.955 40 S HN 0.763 nan 8.310 nan 0.000 0.488 41 R N 3.850 124.503 120.500 0.255 0.000 2.552 41 R HA 0.367 4.707 4.340 0.000 0.000 0.314 41 R C -0.428 175.864 176.300 -0.015 0.000 1.041 41 R CA -0.124 56.057 56.100 0.135 0.000 1.076 41 R CB 0.198 30.507 30.300 0.015 0.000 1.290 41 R HN 0.464 nan 8.270 nan 0.000 0.563 42 I N 0.708 121.404 120.570 0.210 0.000 2.740 42 I HA 0.452 4.623 4.170 0.000 0.000 0.303 42 I C -0.302 176.007 176.117 0.320 0.000 1.044 42 I CA -0.951 60.475 61.300 0.211 0.000 1.064 42 I CB 1.940 40.032 38.000 0.154 0.000 1.249 42 I HN 0.071 nan 8.210 nan 0.000 0.433 43 M N 3.598 123.369 119.600 0.284 0.000 2.484 43 M HA 0.639 5.119 4.480 0.000 0.000 0.289 43 M C -0.912 175.467 176.300 0.132 0.000 1.206 43 M CA -0.663 54.761 55.300 0.207 0.000 0.892 43 M CB 2.350 35.070 32.600 0.201 0.000 1.712 43 M HN 0.725 nan 8.290 nan 0.000 0.462 44 R N 2.489 123.040 120.500 0.084 0.000 2.215 44 R HA 0.666 5.006 4.340 0.000 0.000 0.336 44 R C -1.552 174.770 176.300 0.037 0.000 0.996 44 R CA -0.507 55.632 56.100 0.066 0.000 0.847 44 R CB 0.361 30.694 30.300 0.055 0.000 1.127 44 R HN 0.564 nan 8.270 nan 0.000 0.465 45 V N 5.941 125.878 119.914 0.038 0.000 2.304 45 V HA 0.210 4.330 4.120 0.000 0.000 0.269 45 V C 0.567 176.673 176.094 0.019 0.000 1.036 45 V CA -0.093 62.210 62.300 0.006 0.000 0.840 45 V CB -0.606 31.214 31.823 -0.004 0.000 1.036 45 V HN 1.264 nan 8.190 nan 0.000 0.466 46 N N 3.658 122.366 118.700 0.014 0.000 5.946 46 N HA -0.290 4.450 4.740 0.000 0.000 0.386 46 N C 0.322 175.852 175.510 0.034 0.000 0.982 46 N CA 0.572 53.636 53.050 0.023 0.000 2.306 46 N CB -0.205 38.301 38.487 0.032 0.000 0.648 46 N HN 0.477 nan 8.380 nan 0.000 0.645 47 N N -0.297 118.422 118.700 0.031 0.000 2.443 47 N HA -0.099 4.641 4.740 0.000 0.000 0.184 47 N C 1.123 176.669 175.510 0.059 0.000 1.037 47 N CA 1.851 54.926 53.050 0.042 0.000 0.896 47 N CB -0.377 38.130 38.487 0.033 0.000 0.959 47 N HN 0.640 nan 8.380 nan 0.000 0.442 48 S N -1.633 114.101 115.700 0.057 0.000 2.603 48 S HA 0.110 4.580 4.470 0.000 0.000 0.232 48 S C 0.531 175.181 174.600 0.082 0.000 1.016 48 S CA -0.486 57.759 58.200 0.076 0.000 0.976 48 S CB 0.365 63.593 63.200 0.046 0.000 0.921 48 S HN 0.216 nan 8.310 nan 0.000 0.516 49 T N 0.533 115.131 114.554 0.072 0.000 2.952 49 T HA 0.729 5.080 4.350 0.000 0.000 0.305 49 T C -0.729 174.024 174.700 0.087 0.000 1.064 49 T CA -0.917 61.231 62.100 0.082 0.000 1.008 49 T CB 1.765 70.662 68.868 0.049 0.000 1.078 49 T HN 0.424 nan 8.240 nan 0.000 0.459 50 M N 2.413 122.080 119.600 0.111 0.000 2.658 50 M HA 0.922 5.402 4.480 0.000 0.000 0.295 50 M C -2.011 174.369 176.300 0.133 0.000 1.248 50 M CA -1.308 54.061 55.300 0.114 0.000 0.843 50 M CB 2.215 34.885 32.600 0.115 0.000 1.749 50 M HN 0.626 nan 8.290 nan 0.000 0.464 51 L N 0.847 122.157 121.223 0.146 0.000 2.422 51 L HA 0.981 5.321 4.340 0.000 0.000 0.264 51 L C -1.112 175.851 176.870 0.156 0.000 0.984 51 L CA 0.106 55.044 54.840 0.164 0.000 0.819 51 L CB 2.502 44.680 42.059 0.197 0.000 1.330 51 L HN 0.943 nan 8.230 nan 0.000 0.410 52 G N 2.861 111.712 108.800 0.085 0.000 2.590 52 G HA2 0.798 4.758 3.960 0.000 0.000 0.310 52 G HA3 0.798 4.758 3.960 0.000 0.000 0.310 52 G C -1.715 173.113 174.900 -0.120 0.000 1.347 52 G CA -0.188 44.903 45.100 -0.016 0.000 0.963 52 G HN 0.949 nan 8.290 nan 0.000 0.494 53 A N 1.659 124.250 122.820 -0.381 0.000 2.355 53 A HA 0.864 5.184 4.320 0.000 0.000 0.317 53 A C 0.055 177.492 177.584 -0.244 0.000 1.094 53 A CA -0.513 51.298 52.037 -0.378 0.000 0.764 53 A CB 1.799 20.405 19.000 -0.656 0.000 1.230 53 A HN 0.717 nan 8.150 nan 0.000 0.448 54 S N 0.104 115.752 115.700 -0.086 0.000 2.651 54 S HA 0.894 5.364 4.470 0.000 0.000 0.291 54 S C 0.595 175.240 174.600 0.076 0.000 1.141 54 S CA 0.586 58.793 58.200 0.012 0.000 1.027 54 S CB 1.474 64.697 63.200 0.037 0.000 1.043 54 S HN 2.393 nan 8.310 nan 0.000 0.530 55 G N 1.889 110.782 108.800 0.155 0.000 2.472 55 G HA2 -0.148 3.812 3.960 0.000 0.000 0.205 55 G HA3 -0.148 3.812 3.960 0.000 0.000 0.205 55 G C -0.929 174.132 174.900 0.269 0.000 1.270 55 G CA -0.420 44.833 45.100 0.254 0.000 0.974 55 G HN 0.762 nan 8.290 nan 0.000 0.542 56 D N -0.425 120.160 120.400 0.309 0.000 2.363 56 D HA 0.340 4.980 4.640 0.000 0.000 0.263 56 D C 1.198 177.680 176.300 0.303 0.000 1.258 56 D CA 0.109 54.265 54.000 0.260 0.000 0.907 56 D CB 0.160 41.090 40.800 0.217 0.000 1.107 56 D HN 0.520 nan 8.370 nan 0.000 0.495 57 Y N 4.266 124.682 120.300 0.193 0.000 2.207 57 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 57 Y C 2.069 178.108 175.900 0.232 0.000 1.156 57 Y CA 1.783 60.026 58.100 0.237 0.000 1.182 57 Y CB -0.259 38.308 38.460 0.179 0.000 0.979 57 Y HN 0.578 nan 8.280 nan 0.000 0.521 58 A N -0.081 122.857 122.820 0.198 0.000 1.877 58 A HA -0.205 4.115 4.320 0.000 0.000 0.216 58 A C 2.021 179.649 177.584 0.073 0.000 1.186 58 A CA 2.031 54.121 52.037 0.089 0.000 0.620 58 A CB -0.807 18.251 19.000 0.097 0.000 0.822 58 A HN 0.481 nan 8.150 nan 0.000 0.443 59 D N -1.045 119.437 120.400 0.136 0.000 2.117 59 D HA -0.138 4.502 4.640 0.000 0.000 0.197 59 D C 1.622 178.042 176.300 0.198 0.000 0.987 59 D CA 1.306 55.413 54.000 0.179 0.000 0.829 59 D CB -0.511 40.411 40.800 0.204 0.000 0.961 59 D HN 0.447 nan 8.370 nan 0.000 0.460 60 F N 1.967 121.915 119.950 -0.002 0.000 2.126 60 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 60 F C 2.252 177.963 175.800 -0.148 0.000 1.096 60 F CA 1.527 59.483 58.000 -0.074 0.000 1.255 60 F CB -0.390 38.527 39.000 -0.139 0.000 0.997 60 F HN -0.066 nan 8.300 nan 0.000 0.479 61 Q N -1.328 118.209 119.800 -0.437 0.000 2.124 61 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 61 Q C 2.108 177.947 176.000 -0.269 0.000 0.977 61 Q CA 1.914 57.421 55.803 -0.495 0.000 0.850 61 Q CB -0.731 27.812 28.738 -0.324 0.000 0.901 61 Q HN 0.624 nan 8.270 nan 0.000 0.429 62 Y N 1.416 121.594 120.300 -0.203 0.000 2.114 62 Y HA -0.224 4.327 4.550 0.000 0.000 0.284 62 Y C 1.857 177.699 175.900 -0.097 0.000 1.143 62 Y CA 1.380 59.414 58.100 -0.109 0.000 1.135 62 Y CB -0.375 38.061 38.460 -0.040 0.000 0.980 62 Y HN -0.001 nan 8.280 nan 0.000 0.499 63 L N 0.303 121.407 121.223 -0.197 0.000 2.083 63 L HA -0.248 4.093 4.340 0.000 0.000 0.209 63 L C 2.613 179.320 176.870 -0.273 0.000 1.083 63 L CA 1.918 56.645 54.840 -0.187 0.000 0.752 63 L CB -0.572 41.510 42.059 0.038 0.000 0.899 63 L HN 0.176 nan 8.230 nan 0.000 0.433 64 K N -0.143 120.009 120.400 -0.413 0.000 2.147 64 K HA -0.246 4.074 4.320 0.000 0.000 0.205 64 K C 2.181 178.597 176.600 -0.306 0.000 1.049 64 K CA 1.337 57.368 56.287 -0.426 0.000 0.936 64 K CB 0.037 32.134 32.500 -0.672 0.000 0.722 64 K HN 0.306 nan 8.250 nan 0.000 0.446 65 Q N 0.167 119.783 119.800 -0.306 0.000 2.020 65 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 65 Q C 1.958 177.804 176.000 -0.257 0.000 0.974 65 Q CA 1.417 57.076 55.803 -0.240 0.000 0.829 65 Q CB 0.157 28.779 28.738 -0.194 0.000 0.894 65 Q HN 0.174 nan 8.270 nan 0.000 0.433 66 V N 1.395 121.096 119.914 -0.355 0.000 2.295 66 V HA -0.276 3.844 4.120 0.000 0.000 0.246 66 V C 2.421 178.321 176.094 -0.324 0.000 1.049 66 V CA 1.470 63.586 62.300 -0.306 0.000 1.024 66 V CB -0.502 31.138 31.823 -0.305 0.000 0.648 66 V HN 0.397 nan 8.190 nan 0.000 0.447 67 L N 0.189 121.201 121.223 -0.352 0.000 2.131 67 L HA -0.095 4.245 4.340 0.000 0.000 0.210 67 L C 2.546 179.248 176.870 -0.280 0.000 1.092 67 L CA 1.583 56.176 54.840 -0.412 0.000 0.759 67 L CB -0.946 40.925 42.059 -0.314 0.000 0.903 67 L HN 0.489 nan 8.230 nan 0.000 0.435 68 G N -1.426 107.247 108.800 -0.212 0.000 2.402 68 G HA2 -0.242 3.719 3.960 0.000 0.000 0.216 68 G HA3 -0.242 3.719 3.960 0.000 0.000 0.216 68 G C 1.507 176.330 174.900 -0.129 0.000 1.162 68 G CA 0.084 45.096 45.100 -0.147 0.000 0.777 68 G HN 0.197 nan 8.290 nan 0.000 0.539 69 Q N -0.061 119.654 119.800 -0.142 0.000 2.084 69 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 69 Q C 2.704 178.639 176.000 -0.108 0.000 0.978 69 Q CA 1.049 56.787 55.803 -0.108 0.000 0.844 69 Q CB -0.343 28.333 28.738 -0.103 0.000 0.898 69 Q HN 0.534 nan 8.270 nan 0.000 0.426 70 M N -0.663 118.834 119.600 -0.172 0.000 2.080 70 M HA -0.186 4.295 4.480 0.000 0.000 0.260 70 M C 2.225 178.511 176.300 -0.024 0.000 1.068 70 M CA 1.228 56.434 55.300 -0.157 0.000 1.109 70 M CB -0.309 32.046 32.600 -0.408 0.000 1.342 70 M HN -0.018 nan 8.290 nan 0.000 0.405 71 V N 0.547 120.430 119.914 -0.053 0.000 2.343 71 V HA -0.259 3.861 4.120 0.000 0.000 0.247 71 V C 2.202 178.292 176.094 -0.007 0.000 1.051 71 V CA 1.694 64.002 62.300 0.013 0.000 1.036 71 V CB -0.590 31.221 31.823 -0.020 0.000 0.654 71 V HN 0.434 nan 8.190 nan 0.000 0.451 72 I N 0.118 120.668 120.570 -0.032 0.000 2.127 72 I HA -0.265 3.906 4.170 0.000 0.000 0.241 72 I C 2.389 178.491 176.117 -0.025 0.000 1.075 72 I CA 1.797 63.080 61.300 -0.030 0.000 1.334 72 I CB -0.598 37.380 38.000 -0.037 0.000 1.040 72 I HN 0.317 nan 8.210 nan 0.000 0.405 73 D N 0.640 121.026 120.400 -0.023 0.000 2.126 73 D HA -0.269 4.371 4.640 0.000 0.000 0.190 73 D C 2.018 178.304 176.300 -0.023 0.000 1.001 73 D CA 1.556 55.545 54.000 -0.018 0.000 0.841 73 D CB -0.325 40.468 40.800 -0.011 0.000 0.949 73 D HN 0.390 nan 8.370 nan 0.000 0.446 74 E N 0.452 120.639 120.200 -0.022 0.000 2.085 74 E HA -0.193 4.157 4.350 0.000 0.000 0.194 74 E C 1.823 178.384 176.600 -0.064 0.000 0.994 74 E CA 1.033 57.387 56.400 -0.077 0.000 0.801 74 E CB 0.088 29.693 29.700 -0.159 0.000 0.743 74 E HN 0.348 nan 8.360 nan 0.000 0.453 75 E N 0.321 120.495 120.200 -0.044 0.000 2.153 75 E HA -0.190 4.160 4.350 0.000 0.000 0.194 75 E C 2.221 178.802 176.600 -0.031 0.000 0.988 75 E CA 0.773 57.151 56.400 -0.037 0.000 0.811 75 E CB -0.079 29.605 29.700 -0.027 0.000 0.746 75 E HN 0.392 nan 8.360 nan 0.000 0.466 76 L N 0.593 121.799 121.223 -0.028 0.000 2.131 76 L HA -0.174 4.166 4.340 0.000 0.000 0.210 76 L C 2.356 179.212 176.870 -0.023 0.000 1.092 76 L CA 0.866 55.692 54.840 -0.023 0.000 0.759 76 L CB -0.451 41.596 42.059 -0.020 0.000 0.903 76 L HN 0.212 nan 8.230 nan 0.000 0.435 77 L N -0.144 121.062 121.223 -0.027 0.000 2.217 77 L HA 0.019 4.359 4.340 0.000 0.000 0.211 77 L C 1.629 178.488 176.870 -0.019 0.000 1.107 77 L CA 0.617 55.444 54.840 -0.022 0.000 0.783 77 L CB -1.061 40.983 42.059 -0.024 0.000 0.919 77 L HN 0.454 nan 8.230 nan 0.000 0.442 78 G N 1.855 110.638 108.800 -0.027 0.000 2.422 78 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 78 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 78 G C 0.294 175.176 174.900 -0.030 0.000 0.981 78 G CA 0.868 45.949 45.100 -0.031 0.000 0.994 78 G HN 0.685 nan 8.290 nan 0.000 0.514 79 D N -1.053 119.338 120.400 -0.015 0.000 2.319 79 D HA 0.344 4.984 4.640 0.000 0.000 0.230 79 D C 1.689 177.944 176.300 -0.075 0.000 1.094 79 D CA 0.211 54.216 54.000 0.007 0.000 0.856 79 D CB -0.515 40.342 40.800 0.094 0.000 0.915 79 D HN 1.383 nan 8.370 nan 0.000 0.517 80 G N 0.090 108.814 108.800 -0.126 0.000 2.143 80 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 80 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 80 G C -0.192 174.476 174.900 -0.388 0.000 0.991 80 G CA 0.088 45.045 45.100 -0.239 0.000 0.689 80 G HN 0.581 nan 8.290 nan 0.000 0.522 81 H N -0.061 118.949 119.070 -0.100 0.000 2.637 81 H HA 0.732 5.289 4.556 0.001 0.000 0.363 81 H C 0.017 175.232 175.328 -0.189 0.000 1.131 81 H CA 0.212 56.179 56.048 -0.134 0.000 1.183 81 H CB 2.200 31.875 29.762 -0.146 0.000 1.637 81 H HN 0.718 nan 8.280 nan 0.000 0.531 82 S N 1.350 116.997 115.700 -0.088 0.000 2.542 82 S HA 0.279 4.749 4.470 0.000 0.000 0.276 82 S C -1.220 173.270 174.600 -0.184 0.000 1.148 82 S CA -0.997 57.084 58.200 -0.198 0.000 0.886 82 S CB 0.691 63.831 63.200 -0.100 0.000 1.109 82 S HN 0.454 nan 8.310 nan 0.000 0.458 83 Y N 2.553 122.827 120.300 -0.044 0.000 2.811 83 Y HA 0.237 4.787 4.550 -0.000 0.000 0.334 83 Y C 1.675 177.534 175.900 -0.069 0.000 1.247 83 Y CA 0.923 58.984 58.100 -0.065 0.000 1.526 83 Y CB 0.431 38.833 38.460 -0.097 0.000 1.284 83 Y HN 0.912 nan 8.280 nan 0.000 0.586 84 S N 2.916 118.665 115.700 0.083 0.000 2.730 84 S HA 0.381 4.851 4.470 0.000 0.000 0.284 84 S C -2.087 172.454 174.600 -0.097 0.000 1.153 84 S CA -1.484 56.702 58.200 -0.025 0.000 0.995 84 S CB 1.864 65.027 63.200 -0.062 0.000 1.058 84 S HN 0.342 nan 8.310 nan 0.000 0.552 85 P HA -0.091 nan 4.420 nan 0.000 0.215 85 P C 1.715 178.584 177.300 -0.719 0.000 1.157 85 P CA 1.021 63.905 63.100 -0.360 0.000 0.868 85 P CB -0.001 31.504 31.700 -0.325 0.000 0.788 86 R N -0.175 119.798 120.500 -0.878 0.000 2.096 86 R HA -0.120 4.220 4.340 0.000 0.000 0.235 86 R C 1.987 178.155 176.300 -0.220 0.000 1.127 86 R CA 1.705 57.358 56.100 -0.745 0.000 0.968 86 R CB -0.849 29.221 30.300 -0.383 0.000 0.861 86 R HN 0.073 nan 8.270 nan 0.000 0.440 87 A N 1.516 124.262 122.820 -0.123 0.000 1.877 87 A HA -0.147 4.173 4.320 0.000 0.000 0.216 87 A C 2.087 179.673 177.584 0.003 0.000 1.186 87 A CA 1.248 53.291 52.037 0.009 0.000 0.620 87 A CB -0.423 18.650 19.000 0.121 0.000 0.822 87 A HN 0.234 nan 8.150 nan 0.000 0.443 88 I N -0.144 120.398 120.570 -0.047 0.000 2.208 88 I HA -0.242 3.928 4.170 0.000 0.000 0.245 88 I C 2.382 178.568 176.117 0.116 0.000 1.097 88 I CA 1.886 63.167 61.300 -0.031 0.000 1.363 88 I CB -1.741 36.233 38.000 -0.044 0.000 1.051 88 I HN 0.585 nan 8.210 nan 0.000 0.413 89 H N 0.249 119.310 119.070 -0.016 0.000 2.387 89 H HA -0.131 4.425 4.556 0.000 0.000 0.299 89 H C 2.388 177.760 175.328 0.073 0.000 1.090 89 H CA 1.757 57.845 56.048 0.066 0.000 1.332 89 H CB 0.439 30.274 29.762 0.121 0.000 1.386 89 H HN 0.252 nan 8.280 nan 0.000 0.516 90 S N -0.230 115.508 115.700 0.063 0.000 2.355 90 S HA -0.170 4.300 4.470 0.000 0.000 0.222 90 S C 2.081 176.676 174.600 -0.008 0.000 1.031 90 S CA 1.255 59.462 58.200 0.012 0.000 0.993 90 S CB -0.687 62.551 63.200 0.064 0.000 0.859 90 S HN 0.664 nan 8.310 nan 0.000 0.453 91 W N 1.492 122.717 121.300 -0.126 0.000 2.338 91 W HA -0.080 4.581 4.660 0.000 0.000 0.304 91 W C 1.824 178.268 176.519 -0.125 0.000 1.212 91 W CA 1.265 58.530 57.345 -0.133 0.000 1.264 91 W CB -0.646 28.695 29.460 -0.198 0.000 1.142 91 W HN 0.347 nan 8.180 nan 0.000 0.512 92 L N 0.720 121.949 121.223 0.011 0.000 2.083 92 L HA -0.192 4.148 4.340 0.000 0.000 0.209 92 L C 2.444 179.117 176.870 -0.328 0.000 1.083 92 L CA 2.621 57.338 54.840 -0.205 0.000 0.752 92 L CB -1.184 40.895 42.059 0.034 0.000 0.899 92 L HN -0.032 nan 8.230 nan 0.000 0.433 93 T N -1.435 112.944 114.554 -0.292 0.000 2.821 93 T HA -0.152 4.198 4.350 0.000 0.000 0.267 93 T C 2.027 176.610 174.700 -0.195 0.000 1.046 93 T CA 0.997 62.952 62.100 -0.243 0.000 1.139 93 T CB -0.142 68.579 68.868 -0.244 0.000 0.871 93 T HN 0.110 nan 8.240 nan 0.000 0.454 94 R N 1.540 121.887 120.500 -0.254 0.000 2.066 94 R HA 0.209 4.549 4.340 0.000 0.000 0.232 94 R C 2.656 178.792 176.300 -0.272 0.000 1.131 94 R CA 1.394 57.362 56.100 -0.221 0.000 0.955 94 R CB -1.348 28.805 30.300 -0.244 0.000 0.851 94 R HN 0.440 nan 8.270 nan 0.000 0.432 95 A N 0.565 123.051 122.820 -0.556 0.000 1.858 95 A HA -0.163 4.157 4.320 0.000 0.000 0.216 95 A C 2.042 179.456 177.584 -0.283 0.000 1.190 95 A CA 1.828 53.530 52.037 -0.557 0.000 0.617 95 A CB -0.424 17.946 19.000 -1.050 0.000 0.827 95 A HN 0.124 nan 8.150 nan 0.000 0.443 96 M N -1.874 117.580 119.600 -0.245 0.000 2.149 96 M HA -0.138 4.342 4.480 0.000 0.000 0.261 96 M C 2.144 178.391 176.300 -0.089 0.000 1.064 96 M CA 1.484 56.700 55.300 -0.140 0.000 1.102 96 M CB -1.546 30.976 32.600 -0.130 0.000 1.369 96 M HN 0.644 nan 8.290 nan 0.000 0.408 97 Y N 0.596 120.796 120.300 -0.166 0.000 2.200 97 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 97 Y C 2.891 178.727 175.900 -0.107 0.000 1.137 97 Y CA 2.030 60.057 58.100 -0.122 0.000 1.163 97 Y CB -0.326 38.067 38.460 -0.112 0.000 0.988 97 Y HN 0.284 nan 8.280 nan 0.000 0.518 98 S N 0.226 115.911 115.700 -0.025 0.000 2.365 98 S HA -0.226 4.244 4.470 0.000 0.000 0.225 98 S C 2.246 176.759 174.600 -0.145 0.000 1.039 98 S CA 1.444 59.599 58.200 -0.075 0.000 1.033 98 S CB -0.321 62.844 63.200 -0.057 0.000 0.887 98 S HN 0.450 nan 8.310 nan 0.000 0.447 99 R N 0.979 121.402 120.500 -0.128 0.000 2.092 99 R HA 0.025 4.365 4.340 0.000 0.000 0.231 99 R C 2.598 178.816 176.300 -0.137 0.000 1.119 99 R CA 1.029 57.066 56.100 -0.103 0.000 0.970 99 R CB -0.788 29.473 30.300 -0.065 0.000 0.864 99 R HN 0.494 nan 8.270 nan 0.000 0.440 100 R N 0.667 121.044 120.500 -0.204 0.000 2.115 100 R HA -0.001 4.340 4.340 0.000 0.000 0.230 100 R C 1.460 177.599 176.300 -0.268 0.000 1.111 100 R CA 1.505 57.467 56.100 -0.231 0.000 0.976 100 R CB -0.174 29.958 30.300 -0.280 0.000 0.870 100 R HN 0.019 nan 8.270 nan 0.000 0.445 101 S N 0.598 116.079 115.700 -0.365 0.000 2.522 101 S HA 0.058 4.529 4.470 0.000 0.000 0.227 101 S C 1.173 175.678 174.600 -0.160 0.000 0.986 101 S CA 0.669 58.683 58.200 -0.309 0.000 0.929 101 S CB 0.126 63.095 63.200 -0.386 0.000 0.769 101 S HN 0.373 nan 8.310 nan 0.000 0.529 102 K N 0.642 120.967 120.400 -0.126 0.000 2.372 102 K HA 0.281 4.601 4.320 0.000 0.000 0.200 102 K C -0.008 176.557 176.600 -0.058 0.000 1.022 102 K CA -0.089 56.154 56.287 -0.074 0.000 1.125 102 K CB 0.210 32.676 32.500 -0.058 0.000 0.855 102 K HN 0.061 nan 8.250 nan 0.000 0.524 103 M N 0.334 119.891 119.600 -0.071 0.000 2.818 103 M HA -0.230 4.250 4.480 0.000 0.000 0.194 103 M C -0.500 175.793 176.300 -0.011 0.000 0.586 103 M CA 0.786 56.062 55.300 -0.041 0.000 0.664 103 M CB -2.384 30.200 32.600 -0.026 0.000 2.418 103 M HN 0.239 nan 8.290 nan 0.000 0.517 104 N N 0.972 119.661 118.700 -0.019 0.000 2.752 104 N HA 0.382 5.122 4.740 0.000 0.000 0.260 104 N C -2.657 172.859 175.510 0.009 0.000 1.562 104 N CA -1.351 51.703 53.050 0.008 0.000 0.788 104 N CB 1.526 40.007 38.487 -0.010 0.000 1.192 104 N HN 0.132 nan 8.380 nan 0.000 0.503 105 P HA 0.116 nan 4.420 nan 0.000 0.272 105 P C -0.525 176.831 177.300 0.094 0.000 1.230 105 P CA -0.275 62.836 63.100 0.019 0.000 0.788 105 P CB 1.516 33.193 31.700 -0.039 0.000 0.949 106 L N 2.060 123.321 121.223 0.064 0.000 2.255 106 L HA 0.277 4.617 4.340 0.000 0.000 0.289 106 L C 0.842 177.804 176.870 0.154 0.000 1.046 106 L CA -0.491 54.426 54.840 0.128 0.000 0.816 106 L CB 0.557 42.684 42.059 0.113 0.000 1.197 106 L HN 0.477 nan 8.230 nan 0.000 0.427 107 W N 6.100 127.418 121.300 0.031 0.000 1.319 107 W HA 0.107 4.767 4.660 -0.000 0.000 0.506 107 W C -0.583 175.963 176.519 0.044 0.000 0.626 107 W CA 0.048 57.413 57.345 0.033 0.000 2.268 107 W CB -0.041 29.443 29.460 0.040 0.000 1.536 107 W HN 0.619 nan 8.180 nan 0.000 0.199 108 N N 1.193 119.942 118.700 0.082 0.000 2.284 108 N HA 0.356 5.096 4.740 0.000 0.000 0.289 108 N C -1.085 174.382 175.510 -0.071 0.000 1.179 108 N CA -0.418 52.666 53.050 0.056 0.000 0.774 108 N CB 2.241 40.789 38.487 0.102 0.000 1.548 108 N HN -0.279 nan 8.380 nan 0.000 0.473 109 T N 1.336 115.838 114.554 -0.088 0.000 2.841 109 T HA 0.590 4.940 4.350 0.000 0.000 0.285 109 T C -0.139 174.444 174.700 -0.194 0.000 0.991 109 T CA -0.443 61.526 62.100 -0.218 0.000 0.966 109 T CB 1.156 69.924 68.868 -0.167 0.000 0.962 109 T HN 0.288 nan 8.240 nan 0.000 0.438 110 M N 2.244 121.681 119.600 -0.272 0.000 2.591 110 M HA 0.633 5.113 4.480 0.000 0.000 0.306 110 M C -1.094 175.139 176.300 -0.111 0.000 1.190 110 M CA -1.103 54.116 55.300 -0.136 0.000 0.889 110 M CB 2.656 35.234 32.600 -0.036 0.000 1.728 110 M HN 0.222 nan 8.290 nan 0.000 0.458 111 V N 3.670 123.579 119.914 -0.009 0.000 2.409 111 V HA 0.457 4.577 4.120 0.000 0.000 0.291 111 V C -0.461 175.693 176.094 0.099 0.000 1.020 111 V CA -0.672 61.656 62.300 0.046 0.000 0.848 111 V CB 1.547 33.401 31.823 0.051 0.000 0.990 111 V HN 0.608 nan 8.190 nan 0.000 0.430 112 I N 4.392 125.056 120.570 0.156 0.000 2.321 112 I HA 0.509 4.679 4.170 0.000 0.000 0.291 112 I C 0.783 177.036 176.117 0.226 0.000 0.998 112 I CA 0.184 61.620 61.300 0.227 0.000 1.227 112 I CB 1.381 39.604 38.000 0.372 0.000 1.368 112 I HN 0.707 nan 8.210 nan 0.000 0.466 113 G N 3.999 112.915 108.800 0.193 0.000 2.416 113 G HA2 0.717 4.678 3.960 0.000 0.000 0.324 113 G HA3 0.717 4.678 3.960 0.000 0.000 0.324 113 G C -0.337 174.690 174.900 0.210 0.000 1.194 113 G CA -0.505 44.702 45.100 0.178 0.000 0.922 113 G HN 0.821 nan 8.290 nan 0.000 0.467 114 G N -0.470 108.483 108.800 0.256 0.000 2.692 114 G HA2 0.560 4.520 3.960 0.000 0.000 0.291 114 G HA3 0.560 4.520 3.960 0.000 0.000 0.291 114 G C -2.362 172.688 174.900 0.250 0.000 1.423 114 G CA -0.716 44.521 45.100 0.227 0.000 0.843 114 G HN 0.686 nan 8.290 nan 0.000 0.486 115 Y N 0.109 120.438 120.300 0.048 0.000 2.362 115 Y HA 0.681 5.232 4.550 0.002 0.000 0.326 115 Y C -0.580 175.327 175.900 0.012 0.000 1.083 115 Y CA -0.497 57.610 58.100 0.011 0.000 1.073 115 Y CB 1.906 40.346 38.460 -0.034 0.000 1.211 115 Y HN 1.179 nan 8.280 nan 0.000 0.433 116 A N 4.185 126.668 122.820 -0.563 0.000 2.512 116 A HA 0.582 4.902 4.320 0.000 0.000 0.294 116 A C -1.099 176.244 177.584 -0.402 0.000 1.054 116 A CA -0.397 51.415 52.037 -0.375 0.000 0.756 116 A CB 0.638 19.541 19.000 -0.162 0.000 1.293 116 A HN 0.747 nan 8.150 nan 0.000 0.395 117 D N 1.413 121.620 120.400 -0.320 0.000 2.809 117 D HA -0.126 4.514 4.640 0.000 0.000 0.234 117 D C 1.172 177.324 176.300 -0.245 0.000 1.111 117 D CA 2.857 56.732 54.000 -0.209 0.000 0.726 117 D CB -1.397 39.322 40.800 -0.135 0.000 1.089 117 D HN 2.307 nan 8.370 nan 0.000 0.436 118 G N -1.138 107.439 108.800 -0.372 0.000 2.196 118 G HA2 -0.362 3.598 3.960 0.000 0.000 0.268 118 G HA3 -0.362 3.598 3.960 0.000 0.000 0.268 118 G C 0.123 174.920 174.900 -0.171 0.000 0.975 118 G CA 0.930 45.939 45.100 -0.152 0.000 0.648 118 G HN 0.441 nan 8.290 nan 0.000 0.538 119 E N 0.227 120.191 120.200 -0.393 0.000 2.202 119 E HA 0.602 4.952 4.350 0.000 0.000 0.272 119 E C -0.377 176.130 176.600 -0.155 0.000 0.951 119 E CA -0.459 55.845 56.400 -0.160 0.000 0.813 119 E CB 1.664 31.311 29.700 -0.090 0.000 1.151 119 E HN 0.098 nan 8.360 nan 0.000 0.398 120 S N 1.570 117.307 115.700 0.062 0.000 2.499 120 S HA 0.430 4.901 4.470 0.000 0.000 0.279 120 S C -0.670 173.980 174.600 0.083 0.000 1.219 120 S CA -0.502 57.774 58.200 0.128 0.000 1.062 120 S CB 0.226 63.450 63.200 0.040 0.000 0.978 120 S HN 0.344 nan 8.310 nan 0.000 0.489 121 F N 3.724 123.668 119.950 -0.010 0.000 2.482 121 F HA 0.726 5.253 4.527 -0.000 0.000 0.331 121 F C -1.068 174.711 175.800 -0.035 0.000 1.115 121 F CA -0.999 56.979 58.000 -0.037 0.000 0.955 121 F CB 1.035 40.009 39.000 -0.044 0.000 1.136 121 F HN 0.378 nan 8.300 nan 0.000 0.452 122 L N 5.491 126.155 121.223 -0.931 0.000 2.541 122 L HA 0.767 5.107 4.340 0.000 0.000 0.266 122 L C -0.925 175.475 176.870 -0.782 0.000 0.966 122 L CA -0.058 54.464 54.840 -0.529 0.000 0.871 122 L CB 1.713 43.616 42.059 -0.261 0.000 1.232 122 L HN 0.689 nan 8.230 nan 0.000 0.408 123 G N 2.565 111.098 108.800 -0.444 0.000 2.524 123 G HA2 0.471 4.431 3.960 0.000 0.000 0.310 123 G HA3 0.471 4.431 3.960 0.000 0.000 0.310 123 G C -2.301 172.594 174.900 -0.009 0.000 1.279 123 G CA -0.513 44.344 45.100 -0.405 0.000 0.974 123 G HN 0.444 nan 8.290 nan 0.000 0.484 124 Y N 1.317 121.480 120.300 -0.228 0.000 2.387 124 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 124 Y C -0.666 175.180 175.900 -0.090 0.000 1.067 124 Y CA -0.582 57.340 58.100 -0.298 0.000 1.114 124 Y CB 2.133 40.020 38.460 -0.955 0.000 1.208 124 Y HN 0.406 nan 8.280 nan 0.000 0.458 125 V N 5.680 125.261 119.914 -0.554 0.000 2.655 125 V HA 0.219 4.339 4.120 0.000 0.000 0.301 125 V C -0.904 174.871 176.094 -0.532 0.000 1.082 125 V CA -1.049 61.014 62.300 -0.396 0.000 0.899 125 V CB 1.614 33.295 31.823 -0.237 0.000 1.014 125 V HN 0.758 nan 8.190 nan 0.000 0.429 126 D N 2.714 122.908 120.400 -0.343 0.000 2.411 126 D HA 0.349 4.989 4.640 0.000 0.000 0.251 126 D C 1.182 177.373 176.300 -0.181 0.000 1.201 126 D CA -0.432 53.428 54.000 -0.234 0.000 0.996 126 D CB 1.132 41.900 40.800 -0.055 0.000 1.101 126 D HN 0.653 nan 8.370 nan 0.000 0.504 127 M N -0.696 118.787 119.600 -0.195 0.000 2.541 127 M HA 0.164 4.644 4.480 0.000 0.000 0.252 127 M C 0.665 176.861 176.300 -0.173 0.000 1.125 127 M CA 1.062 56.242 55.300 -0.200 0.000 1.091 127 M CB 0.174 32.578 32.600 -0.327 0.000 1.420 127 M HN 0.114 nan 8.290 nan 0.000 0.486 128 L N 0.649 121.791 121.223 -0.136 0.000 2.585 128 L HA 0.393 4.733 4.340 0.000 0.000 0.226 128 L C 1.206 178.083 176.870 0.012 0.000 1.113 128 L CA 0.591 55.378 54.840 -0.089 0.000 0.876 128 L CB 0.035 42.058 42.059 -0.060 0.000 1.072 128 L HN 0.731 nan 8.230 nan 0.000 0.468 129 G N 0.437 109.246 108.800 0.014 0.000 2.144 129 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 129 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 129 G C 0.127 175.080 174.900 0.087 0.000 0.988 129 G CA -0.140 45.012 45.100 0.087 0.000 0.659 129 G HN 0.060 nan 8.290 nan 0.000 0.522 130 V N 0.804 120.777 119.914 0.098 0.000 2.508 130 V HA 0.662 4.783 4.120 0.000 0.000 0.281 130 V C 0.728 176.950 176.094 0.213 0.000 1.041 130 V CA 0.594 63.000 62.300 0.176 0.000 1.016 130 V CB 1.100 33.067 31.823 0.241 0.000 0.984 130 V HN 1.430 nan 8.190 nan 0.000 0.478 131 A N 5.396 128.361 122.820 0.241 0.000 2.515 131 A HA 1.001 5.321 4.320 0.000 0.000 0.298 131 A C -1.231 176.593 177.584 0.400 0.000 1.059 131 A CA -0.608 51.576 52.037 0.245 0.000 0.698 131 A CB 1.915 20.949 19.000 0.057 0.000 1.289 131 A HN 1.296 nan 8.150 nan 0.000 0.404 132 Y N -1.573 118.926 120.300 0.331 0.000 2.741 132 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 132 Y C -1.010 174.922 175.900 0.054 0.000 1.226 132 Y CA -1.018 57.183 58.100 0.168 0.000 1.072 132 Y CB 0.584 39.082 38.460 0.064 0.000 1.331 132 Y HN 0.606 nan 8.280 nan 0.000 0.453 133 E N 1.009 121.316 120.200 0.178 0.000 2.207 133 E HA 0.859 5.209 4.350 0.000 0.000 0.270 133 E C -1.209 175.416 176.600 0.043 0.000 0.927 133 E CA -1.232 55.107 56.400 -0.102 0.000 0.799 133 E CB 2.264 31.832 29.700 -0.219 0.000 1.172 133 E HN 0.921 nan 8.360 nan 0.000 0.404 134 A N 2.387 125.166 122.820 -0.068 0.000 2.597 134 A HA 0.409 4.729 4.320 0.000 0.000 0.292 134 A C -2.407 175.133 177.584 -0.074 0.000 1.057 134 A CA -1.026 51.002 52.037 -0.016 0.000 0.674 134 A CB 1.116 20.177 19.000 0.102 0.000 1.278 134 A HN 0.463 nan 8.150 nan 0.000 0.416 135 P HA -0.018 nan 4.420 nan 0.000 0.221 135 P C 0.480 177.767 177.300 -0.022 0.000 1.150 135 P CA 1.669 64.744 63.100 -0.041 0.000 0.800 135 P CB 0.132 31.818 31.700 -0.023 0.000 0.787 136 S N -0.855 114.837 115.700 -0.012 0.000 2.541 136 S HA 0.697 5.167 4.470 0.000 0.000 0.280 136 S C -0.990 173.615 174.600 0.009 0.000 1.112 136 S CA -0.868 57.332 58.200 0.001 0.000 0.925 136 S CB 1.639 64.841 63.200 0.002 0.000 1.067 136 S HN -0.073 nan 8.310 nan 0.000 0.479 137 L N 1.495 122.726 121.223 0.015 0.000 2.422 137 L HA 0.905 5.245 4.340 0.000 0.000 0.264 137 L C -0.700 176.190 176.870 0.034 0.000 0.984 137 L CA -0.939 53.920 54.840 0.032 0.000 0.819 137 L CB 2.318 44.408 42.059 0.053 0.000 1.330 137 L HN 1.028 nan 8.230 nan 0.000 0.410 138 A N 1.143 123.982 122.820 0.031 0.000 2.442 138 A HA 0.684 5.005 4.320 0.000 0.000 0.284 138 A C -0.350 177.255 177.584 0.035 0.000 1.058 138 A CA -0.440 51.611 52.037 0.023 0.000 0.738 138 A CB 1.533 20.526 19.000 -0.012 0.000 1.242 138 A HN 0.666 nan 8.150 nan 0.000 0.421 139 T N -0.141 114.461 114.554 0.080 0.000 2.897 139 T HA 0.813 5.164 4.350 0.000 0.000 0.278 139 T C 1.076 175.802 174.700 0.044 0.000 0.981 139 T CA 0.498 62.659 62.100 0.101 0.000 0.973 139 T CB 1.100 70.045 68.868 0.128 0.000 1.092 139 T HN 2.571 nan 8.240 nan 0.000 0.543 140 G N 0.464 109.287 108.800 0.038 0.000 2.582 140 G HA2 -0.327 3.633 3.960 0.000 0.000 0.288 140 G HA3 -0.327 3.633 3.960 0.000 0.000 0.288 140 G C 0.389 175.296 174.900 0.013 0.000 1.247 140 G CA 0.812 45.945 45.100 0.056 0.000 0.972 140 G HN 0.892 nan 8.290 nan 0.000 0.557 141 Y N 1.831 122.214 120.300 0.139 0.000 2.352 141 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 141 Y C 3.088 179.054 175.900 0.111 0.000 1.136 141 Y CA 1.988 60.221 58.100 0.222 0.000 1.227 141 Y CB -0.459 38.118 38.460 0.195 0.000 0.991 141 Y HN 0.632 nan 8.280 nan 0.000 0.545 142 G N -0.384 108.520 108.800 0.172 0.000 2.499 142 G HA2 -0.289 3.672 3.960 0.000 0.000 0.221 142 G HA3 -0.289 3.672 3.960 0.000 0.000 0.221 142 G C 1.781 176.671 174.900 -0.017 0.000 1.109 142 G CA 0.855 46.003 45.100 0.080 0.000 0.749 142 G HN 0.461 nan 8.290 nan 0.000 0.568 143 A N -0.705 122.012 122.820 -0.171 0.000 2.168 143 A HA 0.272 4.592 4.320 0.000 0.000 0.215 143 A C 1.834 179.183 177.584 -0.391 0.000 1.152 143 A CA 0.854 52.685 52.037 -0.343 0.000 0.716 143 A CB -0.262 18.416 19.000 -0.538 0.000 0.794 143 A HN 0.523 nan 8.150 nan 0.000 0.465 144 Y N -1.962 118.365 120.300 0.046 0.000 2.535 144 Y HA 0.318 4.869 4.550 0.000 0.000 0.264 144 Y C 1.791 177.735 175.900 0.073 0.000 1.087 144 Y CA 0.068 58.199 58.100 0.052 0.000 1.285 144 Y CB 0.340 38.839 38.460 0.065 0.000 1.200 144 Y HN 0.130 nan 8.280 nan 0.000 0.514 145 L N -1.492 119.865 121.223 0.224 0.000 2.467 145 L HA 0.276 4.617 4.340 0.000 0.000 0.213 145 L C 2.292 179.212 176.870 0.083 0.000 1.053 145 L CA 0.771 55.704 54.840 0.155 0.000 0.847 145 L CB -0.173 41.989 42.059 0.171 0.000 1.075 145 L HN 0.112 nan 8.230 nan 0.000 0.479 146 A N -0.352 122.502 122.820 0.058 0.000 1.871 146 A HA -0.141 4.179 4.320 0.000 0.000 0.211 146 A C 2.083 179.672 177.584 0.008 0.000 1.207 146 A CA 0.897 52.946 52.037 0.020 0.000 0.620 146 A CB -0.424 18.579 19.000 0.005 0.000 0.860 146 A HN 0.280 nan 8.150 nan 0.000 0.450 147 Q N 0.416 120.214 119.800 -0.005 0.000 2.197 147 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 147 Q C -1.007 174.989 176.000 -0.007 0.000 0.984 147 Q CA 2.429 58.222 55.803 -0.017 0.000 0.869 147 Q CB -1.118 27.591 28.738 -0.048 0.000 0.906 147 Q HN 0.475 nan 8.270 nan 0.000 0.426 148 P HA -0.076 nan 4.420 nan 0.000 0.220 148 P C 0.748 178.055 177.300 0.011 0.000 1.152 148 P CA 0.961 64.070 63.100 0.015 0.000 0.812 148 P CB 0.029 31.750 31.700 0.035 0.000 0.792 149 L N -1.484 119.746 121.223 0.012 0.000 2.023 149 L HA -0.117 4.223 4.340 0.000 0.000 0.205 149 L C 2.407 179.278 176.870 0.002 0.000 1.073 149 L CA 1.251 56.096 54.840 0.008 0.000 0.745 149 L CB -1.133 40.930 42.059 0.006 0.000 0.900 149 L HN -0.066 nan 8.230 nan 0.000 0.435 150 L N -0.394 120.828 121.223 -0.001 0.000 2.013 150 L HA -0.262 4.078 4.340 0.000 0.000 0.212 150 L C 2.902 179.772 176.870 -0.001 0.000 1.073 150 L CA 1.525 56.364 54.840 -0.001 0.000 0.753 150 L CB -0.579 41.479 42.059 -0.002 0.000 0.890 150 L HN 0.228 nan 8.230 nan 0.000 0.432 151 R N -0.292 120.206 120.500 -0.004 0.000 2.073 151 R HA -0.200 4.140 4.340 0.000 0.000 0.234 151 R C 2.265 178.563 176.300 -0.004 0.000 1.134 151 R CA 1.546 57.641 56.100 -0.007 0.000 0.952 151 R CB -0.424 29.867 30.300 -0.014 0.000 0.850 151 R HN 0.435 nan 8.270 nan 0.000 0.433 152 E N 0.895 121.094 120.200 -0.001 0.000 2.086 152 E HA -0.245 4.106 4.350 0.000 0.000 0.205 152 E C 1.863 178.464 176.600 0.001 0.000 1.027 152 E CA 2.107 58.508 56.400 0.001 0.000 0.830 152 E CB -0.032 29.670 29.700 0.004 0.000 0.751 152 E HN 0.131 nan 8.360 nan 0.000 0.456 153 V N 1.405 121.320 119.914 0.002 0.000 2.295 153 V HA -0.260 3.860 4.120 0.000 0.000 0.246 153 V C 2.569 178.667 176.094 0.005 0.000 1.049 153 V CA 1.785 64.088 62.300 0.004 0.000 1.024 153 V CB -0.459 31.366 31.823 0.004 0.000 0.648 153 V HN 0.352 nan 8.190 nan 0.000 0.447 154 L N -0.301 120.924 121.223 0.005 0.000 2.362 154 L HA -0.114 4.226 4.340 0.000 0.000 0.219 154 L C 2.298 179.169 176.870 0.002 0.000 1.134 154 L CA 1.159 56.002 54.840 0.006 0.000 0.807 154 L CB -0.416 41.646 42.059 0.005 0.000 0.927 154 L HN 0.409 nan 8.230 nan 0.000 0.447 155 E N 0.761 120.960 120.200 -0.001 0.000 2.502 155 E HA -0.080 4.270 4.350 0.000 0.000 0.194 155 E C 1.717 178.317 176.600 -0.000 0.000 1.062 155 E CA 0.703 57.102 56.400 -0.003 0.000 0.867 155 E CB 0.277 29.974 29.700 -0.005 0.000 0.888 155 E HN 0.373 nan 8.360 nan 0.000 0.510 156 K N 0.545 120.946 120.400 0.002 0.000 2.477 156 K HA 0.198 4.518 4.320 0.000 0.000 0.208 156 K C 0.303 176.906 176.600 0.005 0.000 1.117 156 K CA -0.019 56.270 56.287 0.003 0.000 1.039 156 K CB 1.009 33.510 32.500 0.003 0.000 0.937 156 K HN 0.111 nan 8.250 nan 0.000 0.570 157 Q N -0.186 119.618 119.800 0.007 0.000 4.095 157 Q HA 0.120 4.460 4.340 0.000 0.000 0.145 157 Q C -2.546 173.463 176.000 0.015 0.000 0.849 157 Q CA -0.775 55.034 55.803 0.011 0.000 0.832 157 Q CB 1.402 30.147 28.738 0.012 0.000 1.511 157 Q HN 0.078 nan 8.270 nan 0.000 0.477 158 P HA -0.131 nan 4.420 nan 0.000 0.218 158 P C 0.250 177.566 177.300 0.026 0.000 1.146 158 P CA 1.209 64.319 63.100 0.016 0.000 0.813 158 P CB 0.095 31.801 31.700 0.011 0.000 0.778 159 V N -2.635 117.297 119.914 0.031 0.000 2.334 159 V HA 0.411 4.531 4.120 0.000 0.000 0.281 159 V C -0.310 175.818 176.094 0.056 0.000 1.016 159 V CA -0.845 61.483 62.300 0.046 0.000 0.832 159 V CB 0.888 32.736 31.823 0.042 0.000 0.999 159 V HN -0.169 nan 8.190 nan 0.000 0.439 160 L N 4.025 125.299 121.223 0.085 0.000 2.332 160 L HA 0.789 5.130 4.340 0.000 0.000 0.269 160 L C 0.654 177.600 176.870 0.126 0.000 1.016 160 L CA -0.555 54.335 54.840 0.083 0.000 0.809 160 L CB 2.250 44.357 42.059 0.079 0.000 1.280 160 L HN 0.860 nan 8.230 nan 0.000 0.447 161 S N -1.148 114.585 115.700 0.055 0.000 2.651 161 S HA 0.175 4.645 4.470 0.000 0.000 0.291 161 S C 0.482 174.969 174.600 -0.187 0.000 1.141 161 S CA -0.714 57.504 58.200 0.029 0.000 1.027 161 S CB 1.874 65.068 63.200 -0.010 0.000 1.043 161 S HN 0.724 nan 8.310 nan 0.000 0.530 162 Q N 0.570 120.120 119.800 -0.417 0.000 2.217 162 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 162 Q C 1.765 177.425 176.000 -0.567 0.000 0.988 162 Q CA 2.320 57.446 55.803 -1.127 0.000 0.878 162 Q CB -0.700 27.545 28.738 -0.822 0.000 0.909 162 Q HN 1.012 nan 8.270 nan 0.000 0.424 163 T N -2.669 111.713 114.554 -0.287 0.000 2.894 163 T HA -0.040 4.310 4.350 0.000 0.000 0.258 163 T C 1.442 176.063 174.700 -0.131 0.000 1.043 163 T CA 0.955 62.950 62.100 -0.174 0.000 1.141 163 T CB -0.229 68.576 68.868 -0.104 0.000 0.873 163 T HN 0.329 nan 8.240 nan 0.000 0.449 164 E N 1.702 121.839 120.200 -0.105 0.000 2.077 164 E HA -0.028 4.322 4.350 0.000 0.000 0.193 164 E C 2.601 179.162 176.600 -0.065 0.000 0.989 164 E CA 1.022 57.385 56.400 -0.061 0.000 0.800 164 E CB -0.328 29.355 29.700 -0.029 0.000 0.746 164 E HN 0.646 nan 8.360 nan 0.000 0.452 165 A N 1.641 124.400 122.820 -0.102 0.000 1.841 165 A HA -0.197 4.123 4.320 0.000 0.000 0.214 165 A C 2.116 179.647 177.584 -0.089 0.000 1.195 165 A CA 1.537 53.529 52.037 -0.075 0.000 0.611 165 A CB -0.531 18.420 19.000 -0.082 0.000 0.835 165 A HN 0.090 nan 8.150 nan 0.000 0.443 166 R N -0.209 120.202 120.500 -0.149 0.000 2.200 166 R HA -0.196 4.144 4.340 0.000 0.000 0.234 166 R C 1.842 178.110 176.300 -0.053 0.000 1.127 166 R CA 1.750 57.793 56.100 -0.095 0.000 0.989 166 R CB -0.335 29.898 30.300 -0.112 0.000 0.869 166 R HN 0.712 nan 8.270 nan 0.000 0.459 167 D N 0.257 120.623 120.400 -0.056 0.000 2.123 167 D HA -0.166 4.474 4.640 0.000 0.000 0.200 167 D C 1.918 178.199 176.300 -0.031 0.000 0.976 167 D CA 0.841 54.819 54.000 -0.035 0.000 0.831 167 D CB 0.024 40.803 40.800 -0.034 0.000 0.974 167 D HN 0.336 nan 8.370 nan 0.000 0.469 168 L N 0.479 121.682 121.223 -0.033 0.000 2.027 168 L HA -0.150 4.191 4.340 0.000 0.000 0.206 168 L C 2.782 179.626 176.870 -0.044 0.000 1.074 168 L CA 0.669 55.492 54.840 -0.029 0.000 0.745 168 L CB -0.168 41.880 42.059 -0.017 0.000 0.898 168 L HN -0.034 nan 8.230 nan 0.000 0.433 169 V N 0.374 120.258 119.914 -0.049 0.000 2.287 169 V HA -0.330 3.790 4.120 0.000 0.000 0.248 169 V C 3.000 179.016 176.094 -0.130 0.000 1.053 169 V CA 2.397 64.647 62.300 -0.083 0.000 1.027 169 V CB -1.157 30.627 31.823 -0.066 0.000 0.646 169 V HN 0.665 nan 8.190 nan 0.000 0.447 170 E N 0.077 120.232 120.200 -0.076 0.000 2.085 170 E HA -0.306 4.044 4.350 0.000 0.000 0.194 170 E C 2.182 178.735 176.600 -0.077 0.000 0.994 170 E CA 1.788 58.159 56.400 -0.049 0.000 0.801 170 E CB -0.598 29.120 29.700 0.029 0.000 0.743 170 E HN 0.683 nan 8.360 nan 0.000 0.453 171 R N -0.700 119.763 120.500 -0.062 0.000 2.081 171 R HA -0.059 4.281 4.340 0.000 0.000 0.235 171 R C 2.653 178.902 176.300 -0.084 0.000 1.131 171 R CA 1.499 57.563 56.100 -0.060 0.000 0.960 171 R CB -0.764 29.515 30.300 -0.035 0.000 0.856 171 R HN 0.559 nan 8.270 nan 0.000 0.436 172 C N 0.182 119.428 119.300 -0.089 0.000 2.453 172 C HA -0.007 4.453 4.460 0.000 0.000 0.277 172 C C 2.494 177.404 174.990 -0.133 0.000 1.262 172 C CA 0.389 59.355 59.018 -0.088 0.000 1.718 172 C CB -0.459 27.236 27.740 -0.074 0.000 2.031 172 C HN 0.467 nan 8.230 nan 0.000 0.480 173 M N 0.514 119.979 119.600 -0.225 0.000 2.530 173 M HA -0.101 4.380 4.480 0.000 0.000 0.261 173 M C 2.082 178.268 176.300 -0.191 0.000 1.067 173 M CA 1.188 56.296 55.300 -0.320 0.000 1.071 173 M CB -1.365 30.760 32.600 -0.793 0.000 1.405 173 M HN 0.493 nan 8.290 nan 0.000 0.478 174 R N -0.316 120.068 120.500 -0.193 0.000 2.087 174 R HA 0.000 4.340 4.340 0.000 0.000 0.216 174 R C 2.053 178.095 176.300 -0.429 0.000 1.114 174 R CA 0.663 56.577 56.100 -0.311 0.000 1.002 174 R CB 0.147 30.259 30.300 -0.314 0.000 0.903 174 R HN 0.146 nan 8.270 nan 0.000 0.445 175 V N 1.929 121.706 119.914 -0.228 0.000 2.332 175 V HA -0.265 3.855 4.120 0.000 0.000 0.248 175 V C 2.398 178.478 176.094 -0.023 0.000 1.055 175 V CA 1.638 63.889 62.300 -0.082 0.000 1.038 175 V CB -0.418 31.406 31.823 0.001 0.000 0.651 175 V HN 0.339 nan 8.190 nan 0.000 0.450 176 L N -1.376 119.835 121.223 -0.020 0.000 2.012 176 L HA -0.233 4.108 4.340 0.000 0.000 0.210 176 L C 2.514 179.425 176.870 0.069 0.000 1.073 176 L CA 2.079 56.940 54.840 0.036 0.000 0.748 176 L CB -0.709 41.371 42.059 0.035 0.000 0.891 176 L HN 0.388 nan 8.230 nan 0.000 0.431 177 Y N -0.327 119.924 120.300 -0.082 0.000 2.224 177 Y HA -0.294 4.256 4.550 0.001 0.000 0.289 177 Y C 2.374 178.334 175.900 0.099 0.000 1.146 177 Y CA 1.321 59.411 58.100 -0.017 0.000 1.182 177 Y CB -0.533 37.882 38.460 -0.075 0.000 0.983 177 Y HN 0.115 nan 8.280 nan 0.000 0.524 178 Y N -1.043 119.221 120.300 -0.059 0.000 2.263 178 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 178 Y C 2.104 177.933 175.900 -0.119 0.000 1.130 178 Y CA 0.512 58.521 58.100 -0.151 0.000 1.179 178 Y CB 0.168 38.535 38.460 -0.156 0.000 0.998 178 Y HN -0.050 nan 8.280 nan 0.000 0.532 179 R N -0.744 119.796 120.500 0.066 0.000 2.316 179 R HA 0.048 4.388 4.340 0.000 0.000 0.201 179 R C -0.330 175.882 176.300 -0.146 0.000 0.888 179 R CA 0.236 56.326 56.100 -0.016 0.000 1.041 179 R CB -0.203 30.110 30.300 0.021 0.000 1.115 179 R HN 0.114 nan 8.270 nan 0.000 0.559 180 D N 1.166 121.474 120.400 -0.152 0.000 2.339 180 D HA 0.190 4.830 4.640 0.000 0.000 0.241 180 D C 0.718 176.915 176.300 -0.172 0.000 1.183 180 D CA -0.111 53.707 54.000 -0.304 0.000 0.859 180 D CB 1.531 42.256 40.800 -0.125 0.000 1.067 180 D HN 0.089 nan 8.370 nan 0.000 0.484 181 A N 4.739 127.435 122.820 -0.207 0.000 2.216 181 A HA -0.081 4.239 4.320 0.000 0.000 0.214 181 A C 1.531 179.112 177.584 -0.005 0.000 1.160 181 A CA 0.731 52.718 52.037 -0.083 0.000 0.725 181 A CB -0.049 18.907 19.000 -0.073 0.000 0.784 181 A HN 0.619 nan 8.150 nan 0.000 0.472 182 R N 0.094 120.604 120.500 0.017 0.000 2.652 182 R HA 0.158 4.498 4.340 0.000 0.000 0.372 182 R C -0.014 176.370 176.300 0.139 0.000 1.104 182 R CA 0.442 56.594 56.100 0.087 0.000 1.072 182 R CB 0.493 30.855 30.300 0.103 0.000 1.367 182 R HN 0.522 nan 8.270 nan 0.000 0.577 183 S N -0.710 115.091 115.700 0.168 0.000 2.722 183 S HA 0.439 4.909 4.470 0.000 0.000 0.292 183 S C -0.858 174.003 174.600 0.435 0.000 1.135 183 S CA -0.593 57.763 58.200 0.261 0.000 1.003 183 S CB 1.475 64.820 63.200 0.243 0.000 1.067 183 S HN 0.188 nan 8.310 nan 0.000 0.546 184 Y N 0.753 121.210 120.300 0.262 0.000 2.433 184 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 184 Y C -0.449 175.529 175.900 0.130 0.000 1.026 184 Y CA -1.216 57.028 58.100 0.240 0.000 1.037 184 Y CB 1.719 40.264 38.460 0.142 0.000 1.245 184 Y HN 0.854 nan 8.280 nan 0.000 0.443 185 N N 4.498 122.930 118.700 -0.447 0.000 3.254 185 N HA 0.128 4.869 4.740 0.000 0.000 0.308 185 N C -0.917 174.342 175.510 -0.418 0.000 1.281 185 N CA 0.145 52.805 53.050 -0.651 0.000 1.212 185 N CB -0.250 37.352 38.487 -1.476 0.000 1.478 185 N HN 0.616 nan 8.380 nan 0.000 0.548 186 R N 2.069 122.491 120.500 -0.129 0.000 3.130 186 R HA 0.153 4.493 4.340 0.000 0.000 0.261 186 R C -1.407 174.941 176.300 0.081 0.000 1.683 186 R CA -0.546 55.484 56.100 -0.116 0.000 1.095 186 R CB -0.246 30.043 30.300 -0.019 0.000 1.421 186 R HN 0.177 nan 8.270 nan 0.000 0.454 187 F N -0.274 119.681 119.950 0.008 0.000 2.697 187 F HA 0.671 5.197 4.527 -0.000 0.000 0.386 187 F C -0.604 175.214 175.800 0.030 0.000 1.154 187 F CA -1.126 56.894 58.000 0.035 0.000 1.108 187 F CB 1.023 40.037 39.000 0.022 0.000 1.429 187 F HN 0.187 nan 8.300 nan 0.000 0.509 188 Q N -0.527 119.499 119.800 0.376 0.000 2.451 188 Q HA 0.608 4.948 4.340 0.000 0.000 0.281 188 Q C -1.609 174.578 176.000 0.312 0.000 1.099 188 Q CA -1.153 54.788 55.803 0.229 0.000 0.806 188 Q CB 2.688 31.520 28.738 0.156 0.000 1.419 188 Q HN 0.740 nan 8.270 nan 0.000 0.427 189 T N 0.817 115.495 114.554 0.206 0.000 2.879 189 T HA 0.644 4.994 4.350 0.000 0.000 0.290 189 T C -1.335 173.439 174.700 0.123 0.000 0.993 189 T CA -0.508 61.695 62.100 0.172 0.000 0.975 189 T CB 1.339 70.308 68.868 0.168 0.000 0.981 189 T HN 0.615 nan 8.240 nan 0.000 0.439 190 A N 2.890 125.782 122.820 0.119 0.000 2.337 190 A HA 0.877 5.197 4.320 0.000 0.000 0.329 190 A C -0.082 177.577 177.584 0.126 0.000 1.146 190 A CA -0.620 51.485 52.037 0.113 0.000 0.800 190 A CB 0.958 20.027 19.000 0.114 0.000 1.220 190 A HN 0.700 nan 8.150 nan 0.000 0.472 191 T N 1.158 115.788 114.554 0.127 0.000 2.912 191 T HA 0.612 4.963 4.350 0.000 0.000 0.299 191 T C -0.603 174.183 174.700 0.143 0.000 1.052 191 T CA -0.424 61.780 62.100 0.172 0.000 0.996 191 T CB 1.474 70.447 68.868 0.175 0.000 1.070 191 T HN 1.353 nan 8.240 nan 0.000 0.465 192 V N 0.420 120.416 119.914 0.136 0.000 2.588 192 V HA 1.011 5.131 4.120 0.000 0.000 0.304 192 V C -0.241 175.841 176.094 -0.020 0.000 1.042 192 V CA -0.713 61.637 62.300 0.084 0.000 0.877 192 V CB 1.177 33.068 31.823 0.112 0.000 0.996 192 V HN 1.139 nan 8.190 nan 0.000 0.425 193 T N -0.310 114.221 114.554 -0.039 0.000 2.731 193 T HA 0.467 4.818 4.350 0.000 0.000 0.300 193 T C 0.565 175.239 174.700 -0.043 0.000 1.283 193 T CA -0.198 61.753 62.100 -0.250 0.000 1.005 193 T CB 1.760 70.555 68.868 -0.121 0.000 1.420 193 T HN 0.625 nan 8.240 nan 0.000 0.503 194 E N 0.331 120.500 120.200 -0.051 0.000 2.233 194 E HA -0.187 4.164 4.350 0.000 0.000 0.199 194 E C 2.341 178.996 176.600 0.093 0.000 1.004 194 E CA 1.634 58.133 56.400 0.165 0.000 0.819 194 E CB -0.464 29.322 29.700 0.144 0.000 0.738 194 E HN 0.777 nan 8.360 nan 0.000 0.478 195 K N 1.405 121.833 120.400 0.046 0.000 2.296 195 K HA 0.159 4.480 4.320 0.000 0.000 0.200 195 K C 1.013 177.642 176.600 0.050 0.000 1.048 195 K CA 1.273 57.585 56.287 0.042 0.000 0.966 195 K CB -0.169 32.349 32.500 0.030 0.000 0.754 195 K HN 0.375 nan 8.250 nan 0.000 0.466 196 G N -2.059 106.779 108.800 0.062 0.000 2.250 196 G HA2 0.173 4.134 3.960 0.000 0.000 0.252 196 G HA3 0.173 4.134 3.960 0.000 0.000 0.252 196 G C -1.341 173.601 174.900 0.071 0.000 1.325 196 G CA -0.202 44.938 45.100 0.067 0.000 1.091 196 G HN 0.608 nan 8.290 nan 0.000 0.476 197 V N 1.361 121.315 119.914 0.067 0.000 2.417 197 V HA 0.692 4.812 4.120 0.000 0.000 0.291 197 V C 0.061 176.195 176.094 0.066 0.000 1.024 197 V CA -0.265 62.079 62.300 0.073 0.000 0.861 197 V CB 1.423 33.290 31.823 0.073 0.000 0.985 197 V HN 0.797 nan 8.190 nan 0.000 0.436 198 E N 4.577 124.820 120.200 0.072 0.000 2.248 198 E HA 0.641 4.991 4.350 0.000 0.000 0.267 198 E C -1.583 175.060 176.600 0.071 0.000 0.877 198 E CA -0.664 55.774 56.400 0.063 0.000 0.759 198 E CB 2.022 31.756 29.700 0.057 0.000 1.182 198 E HN 0.617 nan 8.360 nan 0.000 0.418 199 I N 3.223 123.832 120.570 0.065 0.000 2.436 199 I HA 0.271 4.441 4.170 0.000 0.000 0.289 199 I C -0.464 175.688 176.117 0.058 0.000 1.010 199 I CA -0.638 60.705 61.300 0.072 0.000 1.098 199 I CB 1.944 39.991 38.000 0.078 0.000 1.266 199 I HN 0.435 nan 8.210 nan 0.000 0.434 200 E N 4.171 124.407 120.200 0.060 0.000 2.156 200 E HA 0.378 4.728 4.350 0.000 0.000 0.279 200 E C 0.357 176.970 176.600 0.021 0.000 0.965 200 E CA -0.543 55.879 56.400 0.037 0.000 0.789 200 E CB 1.777 31.496 29.700 0.032 0.000 1.098 200 E HN 0.784 nan 8.360 nan 0.000 0.397 201 G N 4.292 113.094 108.800 0.004 0.000 3.077 201 G HA2 -0.084 3.876 3.960 0.000 0.000 0.259 201 G HA3 -0.084 3.876 3.960 0.000 0.000 0.259 201 G C -1.966 172.901 174.900 -0.055 0.000 1.268 201 G CA -0.850 44.243 45.100 -0.012 0.000 0.944 201 G HN 0.394 nan 8.290 nan 0.000 0.632 202 P HA -0.000 nan 4.420 nan 0.000 0.253 202 P C -0.119 177.050 177.300 -0.218 0.000 1.159 202 P CA 0.821 63.851 63.100 -0.116 0.000 0.779 202 P CB 0.160 31.820 31.700 -0.066 0.000 0.745 203 L N 2.450 123.419 121.223 -0.422 0.000 2.299 203 L HA 0.663 5.004 4.340 0.000 0.000 0.268 203 L C 0.811 177.215 176.870 -0.777 0.000 1.012 203 L CA -0.780 53.703 54.840 -0.596 0.000 0.816 203 L CB 1.628 43.237 42.059 -0.750 0.000 1.355 203 L HN 0.336 nan 8.230 nan 0.000 0.457 204 S N -1.523 113.800 115.700 -0.628 0.000 2.643 204 S HA 0.605 5.075 4.470 0.000 0.000 0.270 204 S C -1.247 173.265 174.600 -0.147 0.000 1.166 204 S CA -0.653 57.310 58.200 -0.395 0.000 0.815 204 S CB 2.335 65.376 63.200 -0.265 0.000 1.139 204 S HN 0.607 nan 8.310 nan 0.000 0.472 205 T N 1.830 116.353 114.554 -0.051 0.000 2.900 205 T HA 0.499 4.850 4.350 0.000 0.000 0.295 205 T C -1.217 173.475 174.700 -0.013 0.000 1.044 205 T CA -0.830 61.276 62.100 0.011 0.000 0.995 205 T CB 1.440 70.338 68.868 0.051 0.000 1.072 205 T HN 0.474 nan 8.240 nan 0.000 0.473 206 E N 2.361 122.566 120.200 0.008 0.000 2.366 206 E HA 0.363 4.713 4.350 0.000 0.000 0.266 206 E C 0.312 176.945 176.600 0.055 0.000 1.015 206 E CA -0.106 56.316 56.400 0.036 0.000 0.906 206 E CB 0.324 30.045 29.700 0.034 0.000 0.979 206 E HN 0.653 nan 8.360 nan 0.000 0.443 207 T N 0.542 115.173 114.554 0.128 0.000 2.856 207 T HA 0.496 4.846 4.350 0.000 0.000 0.283 207 T C -0.399 174.363 174.700 0.103 0.000 1.008 207 T CA -1.187 61.021 62.100 0.180 0.000 0.997 207 T CB 1.255 70.366 68.868 0.405 0.000 0.992 207 T HN 0.256 nan 8.240 nan 0.000 0.454 208 N N 1.422 120.093 118.700 -0.048 0.000 2.476 208 N HA 0.348 5.088 4.740 0.000 0.000 0.257 208 N C -1.285 173.968 175.510 -0.428 0.000 0.970 208 N CA -1.033 51.943 53.050 -0.122 0.000 0.938 208 N CB 0.761 39.220 38.487 -0.047 0.000 1.144 208 N HN 0.829 nan 8.380 nan 0.000 0.500 209 W N 1.816 123.117 121.300 0.001 0.000 3.015 209 W HA 0.329 4.989 4.660 -0.000 0.000 0.429 209 W C 0.644 177.117 176.519 -0.077 0.000 0.976 209 W CA -0.525 56.776 57.345 -0.074 0.000 2.086 209 W CB 0.627 30.052 29.460 -0.057 0.000 1.125 209 W HN 0.471 nan 8.180 nan 0.000 0.721 210 D N 1.042 121.498 120.400 0.093 0.000 2.350 210 D HA -0.099 4.541 4.640 0.000 0.000 0.216 210 D C 2.072 178.417 176.300 0.075 0.000 0.968 210 D CA 1.082 55.155 54.000 0.122 0.000 0.894 210 D CB -0.023 40.841 40.800 0.106 0.000 0.909 210 D HN 0.413 nan 8.370 nan 0.000 0.520 211 I N -2.067 118.506 120.570 0.005 0.000 2.928 211 I HA 0.041 4.211 4.170 0.000 0.000 0.266 211 I C 2.236 178.348 176.117 -0.008 0.000 1.234 211 I CA 0.315 61.610 61.300 -0.008 0.000 1.483 211 I CB -0.271 37.695 38.000 -0.058 0.000 1.097 211 I HN -0.216 nan 8.210 nan 0.000 0.455 212 A N 1.457 124.254 122.820 -0.038 0.000 1.978 212 A HA -0.205 4.115 4.320 0.000 0.000 0.220 212 A C 1.863 179.347 177.584 -0.167 0.000 1.170 212 A CA 1.438 53.405 52.037 -0.117 0.000 0.636 212 A CB -1.059 17.825 19.000 -0.193 0.000 0.810 212 A HN 0.612 nan 8.150 nan 0.000 0.448 213 H N -1.213 117.881 119.070 0.040 0.000 2.607 213 H HA 0.249 4.805 4.556 -0.000 0.000 0.288 213 H C 0.386 175.723 175.328 0.016 0.000 1.058 213 H CA 0.387 56.450 56.048 0.025 0.000 1.178 213 H CB -0.211 29.566 29.762 0.026 0.000 1.340 213 H HN 0.520 nan 8.280 nan 0.000 0.591 214 M N 0.214 119.864 119.600 0.083 0.000 2.778 214 M HA 0.177 4.657 4.480 0.000 0.000 0.359 214 M C 1.176 177.494 176.300 0.031 0.000 1.216 214 M CA -0.120 55.212 55.300 0.054 0.000 0.935 214 M CB 0.734 33.355 32.600 0.035 0.000 1.330 214 M HN 0.101 nan 8.290 nan 0.000 0.516 215 I N 0.674 121.264 120.570 0.033 0.000 2.045 215 I HA -0.284 3.886 4.170 0.000 0.000 0.233 215 I C 2.879 179.007 176.117 0.017 0.000 1.048 215 I CA 2.098 63.410 61.300 0.019 0.000 1.313 215 I CB -0.701 37.311 38.000 0.021 0.000 1.043 215 I HN 0.551 nan 8.210 nan 0.000 0.393 216 S N 0.850 116.563 115.700 0.022 0.000 2.354 216 S HA -0.032 4.439 4.470 0.000 0.000 0.219 216 S C 1.612 176.220 174.600 0.014 0.000 1.035 216 S CA 1.422 59.632 58.200 0.016 0.000 1.037 216 S CB -1.507 61.704 63.200 0.018 0.000 0.956 216 S HN 0.487 nan 8.310 nan 0.000 0.428 217 G N 0.000 108.811 108.800 0.018 0.000 5.446 217 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 217 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 217 G CA 0.000 45.109 45.100 0.014 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925