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 1rkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIAGN DGMQFDKKEI TVSKScKQFT VNLKHPGKLA KNVMGHNWVL DATA SEQUENCE TKQADMQGAV NDGMAAGLDN NYVKKDDARV IAHTKVIGGG ETDSVTFDVS DATA SEQUENCE KLAAGEDYAY FCSFPGHFAL MKGVLKLVD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 0.209 120.408 120.200 -0.002 0.000 2.312 2 E HA 0.385 4.940 4.350 0.343 0.000 0.259 2 E C -0.160 176.422 176.600 -0.030 0.000 1.122 2 E CA -0.282 56.094 56.400 -0.040 0.000 0.922 2 E CB 1.436 31.090 29.700 -0.077 0.000 1.109 2 E HN 0.712 nan 8.360 nan 0.000 0.442 3 c N 1.590 120.109 118.600 -0.135 0.000 2.548 3 c HA 0.295 5.070 4.570 0.343 0.000 0.297 3 c C -0.032 173.562 174.090 -0.827 0.000 1.422 3 c CA -0.340 55.853 56.329 -0.226 0.000 1.785 3 c CB -1.612 40.826 42.510 -0.121 0.000 2.593 3 c HN 0.463 nan 8.230 nan 0.000 0.545 4 S N -0.842 114.397 115.700 -0.770 0.000 2.596 4 S HA 0.823 5.499 4.470 0.343 0.000 0.270 4 S C -1.295 172.978 174.600 -0.544 0.000 1.155 4 S CA -0.659 57.008 58.200 -0.889 0.000 0.827 4 S CB 1.899 64.795 63.200 -0.507 0.000 1.130 4 S HN 0.177 nan 8.310 nan 0.000 0.467 5 V N 0.258 119.905 119.914 -0.446 0.000 3.120 5 V HA 0.642 4.968 4.120 0.343 0.000 0.303 5 V C -2.114 173.828 176.094 -0.252 0.000 1.238 5 V CA -0.580 61.584 62.300 -0.227 0.000 1.008 5 V CB 2.355 34.131 31.823 -0.078 0.000 1.064 5 V HN 1.032 nan 8.190 nan 0.000 0.434 6 D N 3.686 123.977 120.400 -0.180 0.000 2.192 6 D HA 0.666 5.512 4.640 0.343 0.000 0.246 6 D C -0.816 175.392 176.300 -0.153 0.000 1.042 6 D CA 0.245 54.148 54.000 -0.161 0.000 0.847 6 D CB 2.070 42.806 40.800 -0.106 0.000 1.186 6 D HN 0.677 nan 8.370 nan 0.000 0.461 7 I N 1.124 121.594 120.570 -0.167 0.000 2.644 7 I HA 0.625 5.001 4.170 0.343 0.000 0.291 7 I C -1.532 174.572 176.117 -0.023 0.000 1.180 7 I CA -0.642 60.575 61.300 -0.138 0.000 1.040 7 I CB 1.442 39.238 38.000 -0.339 0.000 1.255 7 I HN 0.449 nan 8.210 nan 0.000 0.422 8 A N 4.935 127.795 122.820 0.065 0.000 2.324 8 A HA 0.851 5.377 4.320 0.343 0.000 0.330 8 A C -0.214 177.504 177.584 0.224 0.000 1.165 8 A CA -0.360 51.752 52.037 0.125 0.000 0.813 8 A CB 1.274 20.326 19.000 0.086 0.000 1.197 8 A HN 0.854 nan 8.150 nan 0.000 0.484 9 G N 1.753 110.647 108.800 0.157 0.000 2.478 9 G HA2 0.495 4.661 3.960 0.343 0.000 0.317 9 G HA3 0.495 4.661 3.960 0.343 0.000 0.317 9 G C -0.437 174.325 174.900 -0.230 0.000 1.259 9 G CA -0.569 44.454 45.100 -0.128 0.000 0.933 9 G HN 0.961 nan 8.290 nan 0.000 0.478 10 N N 0.370 118.948 118.700 -0.204 0.000 2.879 10 N HA 0.310 5.255 4.740 0.343 0.000 0.329 10 N C 0.124 175.636 175.510 0.003 0.000 1.337 10 N CA -0.885 52.115 53.050 -0.083 0.000 0.844 10 N CB 0.874 39.352 38.487 -0.015 0.000 1.236 10 N HN 0.149 nan 8.380 nan 0.000 0.601 11 D N -1.481 118.950 120.400 0.053 0.000 2.317 11 D HA 0.085 4.930 4.640 0.343 0.000 0.211 11 D C 0.984 177.287 176.300 0.004 0.000 0.966 11 D CA 0.908 54.944 54.000 0.061 0.000 0.876 11 D CB -0.468 40.377 40.800 0.075 0.000 0.927 11 D HN 0.763 nan 8.370 nan 0.000 0.519 12 G N 0.162 108.948 108.800 -0.022 0.000 3.379 12 G HA2 0.070 4.235 3.960 0.343 0.000 0.253 12 G HA3 0.070 4.235 3.960 0.343 0.000 0.253 12 G C 0.723 175.561 174.900 -0.103 0.000 1.262 12 G CA -0.376 44.695 45.100 -0.049 0.000 0.959 12 G HN 0.143 nan 8.290 nan 0.000 0.524 13 M N -0.429 119.087 119.600 -0.140 0.000 2.206 13 M HA -0.198 4.488 4.480 0.343 0.000 0.197 13 M C -0.670 175.439 176.300 -0.319 0.000 0.375 13 M CA 0.824 55.957 55.300 -0.278 0.000 0.410 13 M CB -0.971 31.421 32.600 -0.348 0.000 1.204 13 M HN 0.458 nan 8.290 nan 0.000 0.932 14 Q N -0.126 119.505 119.800 -0.283 0.000 2.397 14 Q HA 0.672 5.218 4.340 0.343 0.000 0.275 14 Q C -1.124 174.751 176.000 -0.207 0.000 1.090 14 Q CA -0.850 54.825 55.803 -0.215 0.000 0.809 14 Q CB 1.667 30.353 28.738 -0.086 0.000 1.362 14 Q HN 0.249 nan 8.270 nan 0.000 0.431 15 F N 1.809 121.719 119.950 -0.068 0.000 2.397 15 F HA 0.133 4.883 4.527 0.372 0.000 0.331 15 F C 1.187 177.003 175.800 0.028 0.000 1.090 15 F CA -0.962 57.035 58.000 -0.005 0.000 1.065 15 F CB 0.993 40.074 39.000 0.134 0.000 1.184 15 F HN 0.669 nan 8.300 nan 0.000 0.499 16 D N 0.046 120.592 120.400 0.244 0.000 2.289 16 D HA -0.055 4.790 4.640 0.343 0.000 0.207 16 D C 0.144 176.529 176.300 0.142 0.000 0.966 16 D CA 0.833 54.918 54.000 0.142 0.000 0.868 16 D CB -0.047 40.808 40.800 0.091 0.000 0.943 16 D HN 0.139 nan 8.370 nan 0.000 0.514 17 K N 0.041 120.544 120.400 0.171 0.000 2.164 17 K HA 0.330 4.856 4.320 0.343 0.000 0.258 17 K C 0.760 177.532 176.600 0.287 0.000 0.951 17 K CA -0.552 55.839 56.287 0.172 0.000 0.844 17 K CB 1.971 34.540 32.500 0.115 0.000 1.099 17 K HN -0.297 nan 8.250 nan 0.000 0.435 18 K N 1.051 121.594 120.400 0.237 0.000 2.360 18 K HA 0.136 4.661 4.320 0.343 0.000 0.196 18 K C -0.499 176.238 176.600 0.227 0.000 1.049 18 K CA 0.323 56.731 56.287 0.200 0.000 1.049 18 K CB 0.871 33.435 32.500 0.106 0.000 0.881 18 K HN 0.626 nan 8.250 nan 0.000 0.542 19 E N 0.621 120.997 120.200 0.294 0.000 2.304 19 E HA 0.371 4.927 4.350 0.343 0.000 0.277 19 E C -1.396 175.373 176.600 0.283 0.000 0.898 19 E CA -0.345 56.231 56.400 0.293 0.000 0.764 19 E CB 1.644 31.441 29.700 0.162 0.000 1.216 19 E HN -0.061 nan 8.360 nan 0.000 0.419 20 I N 2.588 123.354 120.570 0.326 0.000 2.433 20 I HA 0.287 4.662 4.170 0.343 0.000 0.292 20 I C -0.270 175.927 176.117 0.134 0.000 1.001 20 I CA -0.581 60.825 61.300 0.177 0.000 1.119 20 I CB 2.262 40.327 38.000 0.108 0.000 1.289 20 I HN 0.354 nan 8.210 nan 0.000 0.438 21 T N 5.927 120.527 114.554 0.077 0.000 2.815 21 T HA 0.439 4.994 4.350 0.343 0.000 0.289 21 T C -0.697 173.961 174.700 -0.070 0.000 1.000 21 T CA -0.363 61.754 62.100 0.029 0.000 0.958 21 T CB 0.873 69.777 68.868 0.059 0.000 0.944 21 T HN 0.202 nan 8.240 nan 0.000 0.442 22 V N 5.098 124.881 119.914 -0.219 0.000 2.385 22 V HA 0.367 4.693 4.120 0.343 0.000 0.269 22 V C 0.807 176.817 176.094 -0.139 0.000 1.043 22 V CA -0.515 61.515 62.300 -0.449 0.000 0.906 22 V CB 1.297 32.731 31.823 -0.648 0.000 0.995 22 V HN 0.944 nan 8.190 nan 0.000 0.467 23 S N 4.041 119.731 115.700 -0.017 0.000 2.562 23 S HA 0.159 4.834 4.470 0.343 0.000 0.281 23 S C 1.177 175.782 174.600 0.008 0.000 1.333 23 S CA -0.296 57.914 58.200 0.017 0.000 1.052 23 S CB 0.547 63.776 63.200 0.049 0.000 0.884 23 S HN 0.767 nan 8.310 nan 0.000 0.506 24 K N 2.203 122.610 120.400 0.012 0.000 2.439 24 K HA -0.004 4.521 4.320 0.343 0.000 0.197 24 K C 1.755 178.365 176.600 0.017 0.000 1.041 24 K CA 0.835 57.131 56.287 0.015 0.000 0.970 24 K CB -0.046 32.465 32.500 0.019 0.000 0.773 24 K HN 0.582 nan 8.250 nan 0.000 0.479 25 S N 0.364 116.076 115.700 0.020 0.000 2.507 25 S HA -0.050 4.626 4.470 0.343 0.000 0.235 25 S C 0.802 175.412 174.600 0.017 0.000 0.988 25 S CA 0.239 58.449 58.200 0.017 0.000 0.944 25 S CB -0.249 62.960 63.200 0.016 0.000 0.762 25 S HN 0.255 nan 8.310 nan 0.000 0.526 26 c N 2.655 121.272 118.600 0.028 0.000 2.435 26 c HA 0.340 5.116 4.570 0.343 0.000 0.375 26 c C 1.758 175.855 174.090 0.011 0.000 1.281 26 c CA -0.824 55.524 56.329 0.030 0.000 1.963 26 c CB 0.706 43.275 42.510 0.097 0.000 2.490 26 c HN 0.457 nan 8.230 nan 0.000 0.557 27 K N 1.022 121.419 120.400 -0.005 0.000 2.242 27 K HA 0.076 4.602 4.320 0.343 0.000 0.200 27 K C 0.403 176.988 176.600 -0.026 0.000 1.050 27 K CA 0.953 57.235 56.287 -0.008 0.000 0.981 27 K CB 0.280 32.775 32.500 -0.008 0.000 0.795 27 K HN 0.750 nan 8.250 nan 0.000 0.477 28 Q N -0.597 119.172 119.800 -0.053 0.000 2.387 28 Q HA 0.353 4.899 4.340 0.343 0.000 0.273 28 Q C -1.687 174.227 176.000 -0.144 0.000 1.089 28 Q CA -0.798 54.940 55.803 -0.108 0.000 0.824 28 Q CB 2.240 30.918 28.738 -0.100 0.000 1.367 28 Q HN -0.011 nan 8.270 nan 0.000 0.443 29 F N 0.260 119.891 119.950 -0.532 0.000 2.569 29 F HA 0.460 5.191 4.527 0.341 0.000 0.312 29 F C -1.065 174.384 175.800 -0.586 0.000 1.109 29 F CA -0.259 57.367 58.000 -0.622 0.000 0.919 29 F CB 2.171 40.608 39.000 -0.940 0.000 1.211 29 F HN 0.352 nan 8.300 nan 0.000 0.446 30 T N 4.920 118.946 114.554 -0.881 0.000 2.829 30 T HA 0.631 5.187 4.350 0.343 0.000 0.280 30 T C -1.086 173.273 174.700 -0.568 0.000 0.999 30 T CA -0.638 61.141 62.100 -0.535 0.000 0.983 30 T CB 1.678 70.303 68.868 -0.405 0.000 0.968 30 T HN 0.324 nan 8.240 nan 0.000 0.446 31 V N 3.715 123.400 119.914 -0.382 0.000 2.417 31 V HA 0.433 4.759 4.120 0.343 0.000 0.291 31 V C -0.383 175.479 176.094 -0.387 0.000 1.024 31 V CA -1.046 60.952 62.300 -0.504 0.000 0.861 31 V CB 1.351 32.615 31.823 -0.932 0.000 0.985 31 V HN 0.859 nan 8.190 nan 0.000 0.436 32 N N 4.077 122.580 118.700 -0.327 0.000 2.446 32 N HA 0.580 5.526 4.740 0.343 0.000 0.265 32 N C -0.970 174.425 175.510 -0.191 0.000 0.975 32 N CA -0.490 52.434 53.050 -0.210 0.000 0.928 32 N CB 1.933 40.323 38.487 -0.162 0.000 1.160 32 N HN 0.614 nan 8.380 nan 0.000 0.495 33 L N 3.258 124.406 121.223 -0.125 0.000 2.272 33 L HA 0.433 4.978 4.340 0.343 0.000 0.289 33 L C -0.505 176.394 176.870 0.047 0.000 1.032 33 L CA -0.386 54.433 54.840 -0.035 0.000 0.810 33 L CB 0.288 42.379 42.059 0.053 0.000 1.205 33 L HN 0.436 nan 8.230 nan 0.000 0.422 34 K N 3.196 123.640 120.400 0.073 0.000 2.318 34 K HA 0.395 4.921 4.320 0.343 0.000 0.249 34 K C -1.291 175.431 176.600 0.202 0.000 0.942 34 K CA -0.696 55.658 56.287 0.112 0.000 0.808 34 K CB 1.784 34.322 32.500 0.064 0.000 1.189 34 K HN 0.635 nan 8.250 nan 0.000 0.428 35 H N 3.847 122.981 119.070 0.107 0.000 2.725 35 H HA 0.355 5.116 4.556 0.341 0.000 0.283 35 H C -2.472 172.906 175.328 0.082 0.000 1.110 35 H CA -2.199 53.930 56.048 0.135 0.000 1.289 35 H CB 1.041 30.889 29.762 0.144 0.000 1.400 35 H HN 0.502 nan 8.280 nan 0.000 0.493 36 P HA 0.312 nan 4.420 nan 0.000 0.274 36 P C 0.123 177.574 177.300 0.253 0.000 1.260 36 P CA 0.425 63.637 63.100 0.186 0.000 0.793 36 P CB 0.973 32.742 31.700 0.115 0.000 1.048 37 G N 0.294 109.180 108.800 0.144 0.000 2.730 37 G HA2 -0.142 4.024 3.960 0.343 0.000 0.686 37 G HA3 -0.142 4.024 3.960 0.343 0.000 0.686 37 G C 0.163 175.103 174.900 0.067 0.000 1.343 37 G CA 0.099 45.280 45.100 0.134 0.000 0.826 37 G HN 0.791 nan 8.290 nan 0.000 0.582 38 K N -0.384 120.041 120.400 0.043 0.000 2.373 38 K HA 0.443 4.969 4.320 0.343 0.000 0.202 38 K C 0.798 177.382 176.600 -0.026 0.000 1.025 38 K CA -0.421 55.863 56.287 -0.006 0.000 1.115 38 K CB 0.488 32.992 32.500 0.006 0.000 0.858 38 K HN 0.417 nan 8.250 nan 0.000 0.525 39 L N 1.977 123.190 121.223 -0.016 0.000 2.399 39 L HA 0.407 4.953 4.340 0.343 0.000 0.266 39 L C 0.424 177.235 176.870 -0.098 0.000 1.114 39 L CA -0.897 53.925 54.840 -0.029 0.000 0.804 39 L CB 1.284 43.349 42.059 0.010 0.000 1.146 39 L HN 0.161 nan 8.230 nan 0.000 0.451 40 A N 2.087 124.868 122.820 -0.065 0.000 2.332 40 A HA 0.150 4.676 4.320 0.343 0.000 0.258 40 A C 1.185 178.724 177.584 -0.074 0.000 1.087 40 A CA -0.269 51.727 52.037 -0.070 0.000 0.802 40 A CB 0.398 19.384 19.000 -0.023 0.000 1.042 40 A HN 0.914 nan 8.150 nan 0.000 0.489 41 K N 0.630 120.995 120.400 -0.058 0.000 2.113 41 K HA -0.235 4.291 4.320 0.343 0.000 0.208 41 K C 1.524 178.165 176.600 0.069 0.000 1.047 41 K CA 2.132 58.406 56.287 -0.021 0.000 0.928 41 K CB -0.244 32.273 32.500 0.028 0.000 0.716 41 K HN 0.880 nan 8.250 nan 0.000 0.446 42 N N 0.716 119.483 118.700 0.112 0.000 2.364 42 N HA -0.139 4.807 4.740 0.343 0.000 0.183 42 N C 1.665 177.317 175.510 0.237 0.000 1.022 42 N CA 1.845 55.017 53.050 0.203 0.000 0.883 42 N CB -0.333 38.228 38.487 0.124 0.000 0.965 42 N HN 0.302 nan 8.380 nan 0.000 0.438 43 V N -4.371 115.601 119.914 0.096 0.000 3.151 43 V HA 0.394 4.720 4.120 0.343 0.000 0.241 43 V C 1.039 177.090 176.094 -0.073 0.000 1.173 43 V CA 0.314 62.670 62.300 0.093 0.000 1.154 43 V CB -0.184 31.675 31.823 0.059 0.000 0.898 43 V HN 0.131 nan 8.190 nan 0.000 0.473 44 M N 2.488 121.941 119.600 -0.244 0.000 3.287 44 M HA 0.688 5.373 4.480 0.343 0.000 0.336 44 M C 0.178 176.093 176.300 -0.642 0.000 1.573 44 M CA -0.406 54.668 55.300 -0.376 0.000 0.609 44 M CB 0.143 32.675 32.600 -0.114 0.000 1.421 44 M HN 0.401 nan 8.290 nan 0.000 0.476 45 G N 0.659 108.829 108.800 -1.049 0.000 2.503 45 G HA2 0.495 4.660 3.960 0.343 0.000 0.257 45 G HA3 0.495 4.660 3.960 0.343 0.000 0.257 45 G C -0.919 173.616 174.900 -0.608 0.000 1.214 45 G CA -0.093 44.613 45.100 -0.656 0.000 0.839 45 G HN 0.628 nan 8.290 nan 0.000 0.559 46 H N 0.175 119.308 119.070 0.105 0.000 2.930 46 H HA 0.400 5.149 4.556 0.321 0.000 0.371 46 H C -0.252 175.250 175.328 0.289 0.000 1.169 46 H CA -0.861 55.296 56.048 0.181 0.000 1.157 46 H CB 2.396 32.226 29.762 0.113 0.000 1.789 46 H HN 0.706 nan 8.280 nan 0.000 0.547 47 N N 0.246 119.237 118.700 0.484 0.000 2.831 47 N HA 0.282 5.227 4.740 0.343 0.000 0.276 47 N C -1.579 174.257 175.510 0.543 0.000 1.416 47 N CA -0.953 52.364 53.050 0.446 0.000 0.799 47 N CB 1.909 40.625 38.487 0.382 0.000 1.554 47 N HN 0.630 nan 8.380 nan 0.000 0.541 48 W N 0.767 122.211 121.300 0.240 0.000 2.715 48 W HA 0.699 5.565 4.660 0.343 0.000 0.331 48 W C -1.939 174.591 176.519 0.019 0.000 1.031 48 W CA -0.501 56.938 57.345 0.156 0.000 1.237 48 W CB 1.268 30.733 29.460 0.008 0.000 1.378 48 W HN 0.371 nan 8.180 nan 0.000 0.454 49 V N 7.164 126.721 119.914 -0.596 0.000 2.680 49 V HA 0.487 4.812 4.120 0.343 0.000 0.309 49 V C -0.726 174.713 176.094 -1.092 0.000 1.052 49 V CA -1.171 60.711 62.300 -0.698 0.000 0.908 49 V CB 1.890 33.209 31.823 -0.839 0.000 1.001 49 V HN 0.545 nan 8.190 nan 0.000 0.431 50 L N 4.564 125.362 121.223 -0.708 0.000 2.319 50 L HA 0.781 5.327 4.340 0.343 0.000 0.281 50 L C -0.247 176.501 176.870 -0.203 0.000 1.005 50 L CA 0.048 54.552 54.840 -0.560 0.000 0.828 50 L CB 1.800 43.531 42.059 -0.548 0.000 1.227 50 L HN 1.009 nan 8.230 nan 0.000 0.415 51 T N 0.512 115.079 114.554 0.022 0.000 2.883 51 T HA 0.511 5.066 4.350 0.343 0.000 0.296 51 T C -0.539 174.314 174.700 0.256 0.000 1.117 51 T CA -1.093 61.095 62.100 0.147 0.000 1.006 51 T CB 1.871 70.885 68.868 0.244 0.000 1.191 51 T HN 0.338 nan 8.240 nan 0.000 0.508 52 K N 1.246 121.795 120.400 0.247 0.000 2.355 52 K HA 0.223 4.748 4.320 0.343 0.000 0.270 52 K C 1.458 178.092 176.600 0.057 0.000 1.003 52 K CA -0.445 55.942 56.287 0.167 0.000 0.957 52 K CB 0.517 33.052 32.500 0.057 0.000 0.939 52 K HN 0.653 nan 8.250 nan 0.000 0.482 53 Q N 2.249 122.032 119.800 -0.029 0.000 2.118 53 Q HA -0.269 4.276 4.340 0.343 0.000 0.211 53 Q C 1.715 177.688 176.000 -0.044 0.000 0.998 53 Q CA 2.585 58.366 55.803 -0.036 0.000 0.872 53 Q CB -0.364 28.330 28.738 -0.075 0.000 0.925 53 Q HN 0.771 nan 8.270 nan 0.000 0.414 54 A N -0.282 122.508 122.820 -0.049 0.000 2.014 54 A HA -0.105 4.420 4.320 0.343 0.000 0.218 54 A C 1.510 179.066 177.584 -0.047 0.000 1.163 54 A CA 1.490 53.498 52.037 -0.048 0.000 0.652 54 A CB -0.264 18.709 19.000 -0.044 0.000 0.808 54 A HN 0.380 nan 8.150 nan 0.000 0.449 55 D N -0.980 119.403 120.400 -0.028 0.000 2.340 55 D HA 0.009 4.855 4.640 0.343 0.000 0.220 55 D C 1.639 177.903 176.300 -0.060 0.000 1.039 55 D CA 0.274 54.259 54.000 -0.026 0.000 0.866 55 D CB -0.039 40.769 40.800 0.014 0.000 0.913 55 D HN 0.547 nan 8.370 nan 0.000 0.523 56 M N 0.325 119.860 119.600 -0.108 0.000 2.065 56 M HA -0.297 4.388 4.480 0.343 0.000 0.259 56 M C 2.100 178.155 176.300 -0.409 0.000 1.071 56 M CA 1.701 56.824 55.300 -0.295 0.000 1.109 56 M CB 0.115 32.503 32.600 -0.353 0.000 1.313 56 M HN -0.188 nan 8.290 nan 0.000 0.408 57 Q N 0.108 119.721 119.800 -0.312 0.000 2.170 57 Q HA -0.060 4.486 4.340 0.343 0.000 0.203 57 Q C 1.780 177.620 176.000 -0.267 0.000 0.976 57 Q CA 2.114 57.713 55.803 -0.340 0.000 0.858 57 Q CB -0.846 27.748 28.738 -0.240 0.000 0.907 57 Q HN 0.682 nan 8.270 nan 0.000 0.433 58 G N -0.194 108.501 108.800 -0.174 0.000 2.421 58 G HA2 -0.228 3.937 3.960 0.343 0.000 0.216 58 G HA3 -0.228 3.937 3.960 0.343 0.000 0.216 58 G C 1.461 176.300 174.900 -0.102 0.000 1.171 58 G CA 0.958 45.987 45.100 -0.118 0.000 0.775 58 G HN 0.511 nan 8.290 nan 0.000 0.543 59 A N -0.018 122.753 122.820 -0.082 0.000 1.933 59 A HA 0.092 4.618 4.320 0.343 0.000 0.218 59 A C 2.606 180.188 177.584 -0.002 0.000 1.175 59 A CA 1.849 53.890 52.037 0.006 0.000 0.628 59 A CB -0.542 18.550 19.000 0.154 0.000 0.814 59 A HN 0.265 nan 8.150 nan 0.000 0.444 60 V N 0.615 120.430 119.914 -0.165 0.000 2.307 60 V HA -0.283 4.042 4.120 0.343 0.000 0.245 60 V C 2.139 178.122 176.094 -0.185 0.000 1.045 60 V CA 2.320 64.497 62.300 -0.204 0.000 1.024 60 V CB -1.117 30.360 31.823 -0.576 0.000 0.651 60 V HN 0.659 nan 8.190 nan 0.000 0.449 61 N N -0.083 118.487 118.700 -0.217 0.000 2.188 61 N HA -0.157 4.788 4.740 0.343 0.000 0.184 61 N C 1.418 176.878 175.510 -0.084 0.000 1.018 61 N CA 1.199 54.153 53.050 -0.161 0.000 0.858 61 N CB -0.095 38.297 38.487 -0.158 0.000 0.989 61 N HN 0.435 nan 8.380 nan 0.000 0.426 62 D N -0.030 120.334 120.400 -0.061 0.000 2.224 62 D HA -0.025 4.821 4.640 0.343 0.000 0.205 62 D C 1.996 178.295 176.300 -0.000 0.000 0.965 62 D CA 0.535 54.518 54.000 -0.029 0.000 0.852 62 D CB -0.321 40.464 40.800 -0.025 0.000 0.947 62 D HN 0.313 nan 8.370 nan 0.000 0.494 63 G N 0.764 109.574 108.800 0.017 0.000 2.402 63 G HA2 -0.219 3.947 3.960 0.343 0.000 0.216 63 G HA3 -0.219 3.947 3.960 0.343 0.000 0.216 63 G C 1.548 176.540 174.900 0.153 0.000 1.162 63 G CA 0.208 45.355 45.100 0.079 0.000 0.777 63 G HN 0.139 nan 8.290 nan 0.000 0.539 64 M N 1.077 120.713 119.600 0.060 0.000 2.082 64 M HA -0.139 4.547 4.480 0.343 0.000 0.258 64 M C 2.778 179.142 176.300 0.108 0.000 1.069 64 M CA 1.827 57.142 55.300 0.025 0.000 1.102 64 M CB -0.362 32.191 32.600 -0.078 0.000 1.336 64 M HN 0.325 nan 8.290 nan 0.000 0.404 65 A N -0.687 122.162 122.820 0.047 0.000 2.066 65 A HA 0.095 4.621 4.320 0.343 0.000 0.218 65 A C 2.150 179.748 177.584 0.025 0.000 1.157 65 A CA 1.461 53.514 52.037 0.027 0.000 0.670 65 A CB -0.686 18.314 19.000 -0.001 0.000 0.804 65 A HN 0.614 nan 8.150 nan 0.000 0.453 66 A N -1.038 121.804 122.820 0.036 0.000 2.016 66 A HA 0.441 4.966 4.320 0.343 0.000 0.217 66 A C 1.534 179.053 177.584 -0.109 0.000 1.162 66 A CA 1.327 53.352 52.037 -0.021 0.000 0.662 66 A CB -0.941 18.049 19.000 -0.016 0.000 0.812 66 A HN 2.097 nan 8.150 nan 0.000 0.450 67 G N -2.029 106.653 108.800 -0.198 0.000 2.712 67 G HA2 -0.132 4.033 3.960 0.343 0.000 0.686 67 G HA3 -0.132 4.033 3.960 0.343 0.000 0.686 67 G C 0.414 174.757 174.900 -0.928 0.000 1.321 67 G CA -0.222 44.586 45.100 -0.485 0.000 0.813 67 G HN 0.524 nan 8.290 nan 0.000 0.599 68 L N 0.087 120.707 121.223 -1.005 0.000 2.051 68 L HA -0.118 4.427 4.340 0.343 0.000 0.214 68 L C 2.305 178.999 176.870 -0.293 0.000 1.076 68 L CA 2.221 56.679 54.840 -0.637 0.000 0.758 68 L CB -0.175 41.745 42.059 -0.231 0.000 0.890 68 L HN 0.704 nan 8.230 nan 0.000 0.433 69 D N -0.437 119.835 120.400 -0.212 0.000 2.352 69 D HA -0.070 4.776 4.640 0.343 0.000 0.232 69 D C 0.721 176.967 176.300 -0.090 0.000 1.055 69 D CA 0.525 54.460 54.000 -0.108 0.000 0.891 69 D CB -0.013 40.741 40.800 -0.078 0.000 0.897 69 D HN 0.360 nan 8.370 nan 0.000 0.529 70 N N 0.427 119.045 118.700 -0.136 0.000 2.160 70 N HA -0.006 4.940 4.740 0.343 0.000 0.226 70 N C -0.254 175.223 175.510 -0.055 0.000 1.256 70 N CA -0.226 52.777 53.050 -0.079 0.000 0.890 70 N CB 0.392 38.826 38.487 -0.087 0.000 1.116 70 N HN -0.072 nan 8.380 nan 0.000 0.517 71 N N 0.872 119.522 118.700 -0.084 0.000 2.725 71 N HA -0.237 4.709 4.740 0.343 0.000 0.249 71 N C -0.941 174.632 175.510 0.105 0.000 1.103 71 N CA 0.570 53.639 53.050 0.031 0.000 0.707 71 N CB -1.504 37.087 38.487 0.173 0.000 1.043 71 N HN 0.309 nan 8.380 nan 0.000 0.553 72 Y N -3.315 116.997 120.300 0.021 0.000 3.305 72 Y HA -0.243 4.551 4.550 0.407 0.000 0.212 72 Y C -0.051 175.833 175.900 -0.027 0.000 1.248 72 Y CA 0.595 58.687 58.100 -0.014 0.000 1.359 72 Y CB -1.674 36.781 38.460 -0.007 0.000 1.407 72 Y HN 0.103 nan 8.280 nan 0.000 0.572 73 V N 0.092 120.015 119.914 0.016 0.000 2.668 73 V HA 0.221 4.546 4.120 0.343 0.000 0.304 73 V C 0.176 176.221 176.094 -0.080 0.000 1.071 73 V CA -2.022 60.221 62.300 -0.095 0.000 0.894 73 V CB 2.107 33.684 31.823 -0.411 0.000 1.008 73 V HN 0.159 nan 8.190 nan 0.000 0.425 74 K N 3.763 124.133 120.400 -0.049 0.000 2.472 74 K HA 0.094 4.620 4.320 0.343 0.000 0.280 74 K C 0.194 176.771 176.600 -0.038 0.000 1.028 74 K CA -0.113 56.154 56.287 -0.033 0.000 1.045 74 K CB 0.446 32.934 32.500 -0.020 0.000 0.902 74 K HN 0.687 nan 8.250 nan 0.000 0.478 75 K N 3.736 124.123 120.400 -0.022 0.000 2.412 75 K HA -0.085 4.440 4.320 0.343 0.000 0.281 75 K C -0.592 176.011 176.600 0.004 0.000 1.027 75 K CA 0.386 56.671 56.287 -0.003 0.000 0.989 75 K CB 0.367 32.871 32.500 0.006 0.000 0.935 75 K HN 0.694 nan 8.250 nan 0.000 0.475 76 D N 1.948 122.359 120.400 0.019 0.000 2.870 76 D HA -0.194 4.652 4.640 0.343 0.000 0.228 76 D C -0.770 175.539 176.300 0.015 0.000 1.147 76 D CA 1.010 55.024 54.000 0.024 0.000 0.757 76 D CB -0.873 39.939 40.800 0.021 0.000 1.091 76 D HN 0.632 nan 8.370 nan 0.000 0.429 77 D N -0.181 120.222 120.400 0.005 0.000 2.346 77 D HA 0.367 5.213 4.640 0.343 0.000 0.260 77 D C 1.331 177.640 176.300 0.014 0.000 1.252 77 D CA 0.494 54.495 54.000 0.002 0.000 0.895 77 D CB 0.905 41.698 40.800 -0.012 0.000 1.097 77 D HN 0.180 nan 8.370 nan 0.000 0.489 78 A N 5.179 128.009 122.820 0.016 0.000 2.032 78 A HA -0.234 4.292 4.320 0.343 0.000 0.221 78 A C 2.055 179.655 177.584 0.027 0.000 1.165 78 A CA 1.306 53.356 52.037 0.022 0.000 0.645 78 A CB -0.169 18.842 19.000 0.019 0.000 0.807 78 A HN 0.672 nan 8.150 nan 0.000 0.453 79 R N -0.941 119.575 120.500 0.027 0.000 2.153 79 R HA 0.072 4.618 4.340 0.343 0.000 0.218 79 R C -0.070 176.255 176.300 0.042 0.000 1.072 79 R CA 0.485 56.608 56.100 0.038 0.000 0.990 79 R CB -0.153 30.169 30.300 0.038 0.000 0.889 79 R HN 0.310 nan 8.270 nan 0.000 0.452 80 V N 2.300 122.232 119.914 0.030 0.000 2.405 80 V HA 0.035 4.360 4.120 0.343 0.000 0.264 80 V C 1.399 177.500 176.094 0.012 0.000 1.048 80 V CA 0.169 62.479 62.300 0.016 0.000 0.966 80 V CB 0.904 32.726 31.823 -0.002 0.000 1.015 80 V HN 0.201 nan 8.190 nan 0.000 0.477 81 I N 3.571 124.114 120.570 -0.044 0.000 2.353 81 I HA 0.118 4.494 4.170 0.343 0.000 0.248 81 I C 1.135 177.209 176.117 -0.072 0.000 1.119 81 I CA 1.324 62.572 61.300 -0.088 0.000 1.417 81 I CB 0.091 37.956 38.000 -0.225 0.000 1.078 81 I HN 0.714 nan 8.210 nan 0.000 0.421 82 A N -0.170 122.612 122.820 -0.065 0.000 2.589 82 A HA 0.686 5.211 4.320 0.343 0.000 0.296 82 A C -1.339 176.351 177.584 0.177 0.000 1.062 82 A CA -0.445 51.623 52.037 0.052 0.000 0.686 82 A CB 0.833 19.826 19.000 -0.013 0.000 1.282 82 A HN 0.469 nan 8.150 nan 0.000 0.404 83 H N -1.363 117.786 119.070 0.131 0.000 3.094 83 H HA 0.732 5.493 4.556 0.343 0.000 0.346 83 H C -0.157 175.285 175.328 0.189 0.000 1.238 83 H CA -0.118 56.025 56.048 0.158 0.000 1.209 83 H CB 0.812 30.605 29.762 0.052 0.000 1.911 83 H HN 0.864 nan 8.280 nan 0.000 0.540 84 T N -0.268 114.412 114.554 0.209 0.000 2.833 84 T HA 0.421 4.976 4.350 0.343 0.000 0.292 84 T C 0.267 175.072 174.700 0.175 0.000 1.031 84 T CA -1.018 61.148 62.100 0.111 0.000 0.937 84 T CB 0.865 69.841 68.868 0.181 0.000 1.256 84 T HN 0.651 nan 8.240 nan 0.000 0.551 85 K N -0.311 120.177 120.400 0.146 0.000 2.127 85 K HA 0.556 5.082 4.320 0.343 0.000 0.240 85 K C -0.668 176.069 176.600 0.228 0.000 1.024 85 K CA -0.849 55.544 56.287 0.178 0.000 0.918 85 K CB 0.763 33.331 32.500 0.113 0.000 1.108 85 K HN 0.330 nan 8.250 nan 0.000 0.485 86 V N 3.262 123.313 119.914 0.229 0.000 2.488 86 V HA 0.209 4.534 4.120 0.343 0.000 0.277 86 V C 0.142 176.353 176.094 0.195 0.000 1.046 86 V CA -0.254 62.207 62.300 0.270 0.000 0.986 86 V CB -0.111 31.913 31.823 0.335 0.000 0.989 86 V HN 0.543 nan 8.190 nan 0.000 0.475 87 I N 2.227 122.917 120.570 0.200 0.000 2.846 87 I HA 1.030 5.406 4.170 0.343 0.000 0.307 87 I C 0.379 176.554 176.117 0.096 0.000 1.053 87 I CA -0.608 60.775 61.300 0.138 0.000 1.050 87 I CB 2.211 40.303 38.000 0.154 0.000 1.239 87 I HN 0.575 nan 8.210 nan 0.000 0.439 88 G N 1.238 110.002 108.800 -0.060 0.000 2.932 88 G HA2 0.588 4.754 3.960 0.343 0.000 0.283 88 G HA3 0.588 4.754 3.960 0.343 0.000 0.283 88 G C -0.266 174.240 174.900 -0.655 0.000 1.336 88 G CA -0.876 44.038 45.100 -0.309 0.000 1.056 88 G HN 1.017 nan 8.290 nan 0.000 0.522 89 G N -1.552 106.733 108.800 -0.858 0.000 2.178 89 G HA2 0.476 4.641 3.960 0.343 0.000 0.244 89 G HA3 0.476 4.641 3.960 0.343 0.000 0.244 89 G C 1.267 176.019 174.900 -0.245 0.000 1.213 89 G CA 0.992 45.730 45.100 -0.604 0.000 0.912 89 G HN 2.026 nan 8.290 nan 0.000 0.474 90 G N 1.689 110.412 108.800 -0.128 0.000 2.157 90 G HA2 -0.219 3.947 3.960 0.343 0.000 0.248 90 G HA3 -0.219 3.947 3.960 0.343 0.000 0.248 90 G C 0.212 175.098 174.900 -0.023 0.000 0.979 90 G CA 0.676 45.750 45.100 -0.044 0.000 0.650 90 G HN 0.816 nan 8.290 nan 0.000 0.529 91 E N -0.539 119.651 120.200 -0.018 0.000 2.281 91 E HA 0.776 5.331 4.350 0.343 0.000 0.257 91 E C -0.291 176.347 176.600 0.063 0.000 0.971 91 E CA -0.476 55.935 56.400 0.018 0.000 0.839 91 E CB 1.587 31.295 29.700 0.013 0.000 1.238 91 E HN 0.124 nan 8.360 nan 0.000 0.412 92 T N 0.202 114.786 114.554 0.051 0.000 2.903 92 T HA 0.481 5.036 4.350 0.343 0.000 0.299 92 T C -1.512 173.214 174.700 0.043 0.000 1.093 92 T CA -0.765 61.365 62.100 0.050 0.000 1.002 92 T CB 1.738 70.618 68.868 0.019 0.000 1.127 92 T HN 0.420 nan 8.240 nan 0.000 0.488 93 D N -0.298 120.125 120.400 0.039 0.000 2.602 93 D HA 0.676 5.522 4.640 0.343 0.000 0.236 93 D C -1.326 174.966 176.300 -0.013 0.000 1.209 93 D CA -0.249 53.766 54.000 0.024 0.000 0.831 93 D CB 2.044 42.878 40.800 0.058 0.000 1.478 93 D HN 0.425 nan 8.370 nan 0.000 0.438 94 S N 0.164 115.844 115.700 -0.033 0.000 2.548 94 S HA 0.730 5.405 4.470 0.343 0.000 0.286 94 S C -1.421 173.145 174.600 -0.058 0.000 1.098 94 S CA -0.733 57.423 58.200 -0.074 0.000 0.930 94 S CB 1.934 65.082 63.200 -0.087 0.000 1.070 94 S HN 0.379 nan 8.310 nan 0.000 0.480 95 V N 2.189 122.063 119.914 -0.066 0.000 2.789 95 V HA 0.785 5.111 4.120 0.343 0.000 0.311 95 V C -1.169 174.938 176.094 0.022 0.000 1.073 95 V CA -0.103 62.199 62.300 0.003 0.000 0.921 95 V CB 2.278 34.147 31.823 0.076 0.000 1.009 95 V HN 0.942 nan 8.190 nan 0.000 0.426 96 T N 7.369 121.953 114.554 0.050 0.000 2.824 96 T HA 0.725 5.281 4.350 0.343 0.000 0.282 96 T C -0.882 173.907 174.700 0.148 0.000 0.993 96 T CA -0.121 61.983 62.100 0.007 0.000 0.967 96 T CB 0.988 69.816 68.868 -0.066 0.000 0.960 96 T HN 0.689 nan 8.240 nan 0.000 0.441 97 F N -0.513 119.468 119.950 0.052 0.000 2.611 97 F HA 0.778 5.511 4.527 0.344 0.000 0.324 97 F C -0.709 175.128 175.800 0.061 0.000 1.061 97 F CA -1.727 56.308 58.000 0.058 0.000 0.954 97 F CB 0.435 39.480 39.000 0.075 0.000 1.301 97 F HN 0.273 nan 8.300 nan 0.000 0.482 98 D N 1.104 121.632 120.400 0.213 0.000 2.348 98 D HA 0.279 5.124 4.640 0.343 0.000 0.253 98 D C 0.987 177.387 176.300 0.167 0.000 1.161 98 D CA -0.216 53.848 54.000 0.108 0.000 0.876 98 D CB 1.815 42.675 40.800 0.100 0.000 1.160 98 D HN 0.459 nan 8.370 nan 0.000 0.459 99 V N 2.284 122.226 119.914 0.047 0.000 2.720 99 V HA -0.237 4.089 4.120 0.343 0.000 0.256 99 V C 1.992 178.140 176.094 0.089 0.000 1.082 99 V CA 1.836 64.176 62.300 0.066 0.000 1.101 99 V CB -0.615 31.204 31.823 -0.005 0.000 0.693 99 V HN 0.643 nan 8.190 nan 0.000 0.479 100 S N -0.163 115.583 115.700 0.076 0.000 2.500 100 S HA -0.165 4.510 4.470 0.343 0.000 0.239 100 S C 1.636 176.283 174.600 0.078 0.000 0.989 100 S CA 0.905 59.146 58.200 0.068 0.000 0.951 100 S CB -0.373 62.859 63.200 0.053 0.000 0.759 100 S HN 0.652 nan 8.310 nan 0.000 0.523 101 K N 0.524 120.983 120.400 0.098 0.000 2.487 101 K HA 0.252 4.778 4.320 0.343 0.000 0.192 101 K C -0.066 176.564 176.600 0.050 0.000 1.027 101 K CA 0.183 56.514 56.287 0.073 0.000 1.054 101 K CB -0.066 32.476 32.500 0.070 0.000 0.824 101 K HN 0.408 nan 8.250 nan 0.000 0.510 102 L N 0.770 122.027 121.223 0.056 0.000 2.322 102 L HA 0.442 4.988 4.340 0.343 0.000 0.279 102 L C -0.318 176.648 176.870 0.161 0.000 1.036 102 L CA -0.976 53.908 54.840 0.073 0.000 0.807 102 L CB 1.658 43.712 42.059 -0.009 0.000 1.226 102 L HN -0.118 nan 8.230 nan 0.000 0.433 103 A N 2.304 125.284 122.820 0.267 0.000 2.271 103 A HA 0.758 5.284 4.320 0.343 0.000 0.317 103 A C 0.124 177.811 177.584 0.173 0.000 1.245 103 A CA -0.505 51.637 52.037 0.175 0.000 0.857 103 A CB 1.060 20.140 19.000 0.133 0.000 1.175 103 A HN 0.788 nan 8.150 nan 0.000 0.512 104 A N 1.601 124.489 122.820 0.113 0.000 2.462 104 A HA 0.539 5.065 4.320 0.343 0.000 0.243 104 A C 1.518 179.128 177.584 0.044 0.000 1.076 104 A CA 0.789 52.876 52.037 0.083 0.000 0.773 104 A CB -0.214 18.821 19.000 0.058 0.000 1.010 104 A HN 2.678 nan 8.150 nan 0.000 0.493 105 G N 0.251 109.062 108.800 0.018 0.000 2.279 105 G HA2 -0.168 3.998 3.960 0.343 0.000 0.223 105 G HA3 -0.168 3.998 3.960 0.343 0.000 0.223 105 G C 0.255 175.120 174.900 -0.058 0.000 1.015 105 G CA 0.360 45.453 45.100 -0.011 0.000 0.621 105 G HN 0.838 nan 8.290 nan 0.000 0.506 106 E N 1.282 121.424 120.200 -0.097 0.000 2.242 106 E HA 0.557 5.113 4.350 0.343 0.000 0.275 106 E C -1.193 175.148 176.600 -0.432 0.000 1.002 106 E CA -0.490 55.748 56.400 -0.271 0.000 0.841 106 E CB 1.335 30.829 29.700 -0.343 0.000 1.109 106 E HN 0.283 nan 8.360 nan 0.000 0.394 107 D N 1.740 121.859 120.400 -0.468 0.000 2.350 107 D HA 0.279 5.125 4.640 0.343 0.000 0.245 107 D C -1.099 174.902 176.300 -0.497 0.000 1.036 107 D CA -0.434 53.335 54.000 -0.385 0.000 0.848 107 D CB 0.842 41.557 40.800 -0.142 0.000 1.307 107 D HN 0.266 nan 8.370 nan 0.000 0.469 108 Y N 0.082 120.397 120.300 0.026 0.000 2.429 108 Y HA 0.567 5.321 4.550 0.341 0.000 0.342 108 Y C 0.414 176.339 175.900 0.041 0.000 1.004 108 Y CA -0.961 57.157 58.100 0.031 0.000 1.075 108 Y CB 2.028 40.508 38.460 0.033 0.000 1.214 108 Y HN 0.293 nan 8.280 nan 0.000 0.455 109 A N 3.058 126.002 122.820 0.206 0.000 2.304 109 A HA 0.707 5.233 4.320 0.343 0.000 0.323 109 A C -1.600 176.089 177.584 0.175 0.000 1.195 109 A CA -0.655 51.465 52.037 0.139 0.000 0.826 109 A CB 0.041 19.117 19.000 0.126 0.000 1.184 109 A HN 0.699 nan 8.150 nan 0.000 0.496 110 Y N 0.568 120.880 120.300 0.020 0.000 2.409 110 Y HA 0.836 5.590 4.550 0.340 0.000 0.339 110 Y C -0.766 175.121 175.900 -0.022 0.000 1.033 110 Y CA -2.123 55.764 58.100 -0.355 0.000 1.094 110 Y CB 0.854 38.911 38.460 -0.672 0.000 1.210 110 Y HN 0.732 nan 8.280 nan 0.000 0.456 111 F N 0.425 120.388 119.950 0.021 0.000 2.745 111 F HA 0.668 5.392 4.527 0.329 0.000 0.316 111 F C -1.482 174.520 175.800 0.337 0.000 1.155 111 F CA -2.105 56.034 58.000 0.232 0.000 0.937 111 F CB 0.694 39.772 39.000 0.130 0.000 1.361 111 F HN 0.805 nan 8.300 nan 0.000 0.472 112 C N 1.744 121.339 119.300 0.491 0.000 2.303 112 C HA 0.652 5.317 4.460 0.343 0.000 0.326 112 C C 1.054 176.331 174.990 0.478 0.000 1.285 112 C CA 0.334 59.589 59.018 0.395 0.000 1.675 112 C CB 0.148 28.049 27.740 0.267 0.000 2.289 112 C HN 0.908 nan 8.230 nan 0.000 0.512 113 S N 4.200 120.134 115.700 0.389 0.000 2.597 113 S HA 0.149 4.825 4.470 0.343 0.000 0.224 113 S C 0.052 174.693 174.600 0.069 0.000 0.955 113 S CA -0.359 58.036 58.200 0.325 0.000 0.933 113 S CB -0.366 63.028 63.200 0.324 0.000 0.788 113 S HN 0.783 nan 8.310 nan 0.000 0.488 114 F N 4.014 123.903 119.950 -0.101 0.000 2.572 114 F HA 0.319 4.980 4.527 0.222 0.000 0.370 114 F C -2.543 172.926 175.800 -0.551 0.000 1.103 114 F CA -2.182 55.487 58.000 -0.552 0.000 1.286 114 F CB 0.109 38.819 39.000 -0.483 0.000 1.105 114 F HN -0.012 nan 8.300 nan 0.000 0.583 115 P HA 0.050 nan 4.420 nan 0.000 0.257 115 P C 0.384 177.706 177.300 0.036 0.000 1.162 115 P CA 1.874 64.732 63.100 -0.403 0.000 0.762 115 P CB 0.111 31.502 31.700 -0.514 0.000 0.753 116 G N 2.447 111.379 108.800 0.220 0.000 2.168 116 G HA2 -0.349 3.817 3.960 0.343 0.000 0.263 116 G HA3 -0.349 3.817 3.960 0.343 0.000 0.263 116 G C 1.021 176.101 174.900 0.299 0.000 0.977 116 G CA 0.272 45.561 45.100 0.316 0.000 0.659 116 G HN 0.692 nan 8.290 nan 0.000 0.533 117 H N -0.917 118.276 119.070 0.204 0.000 2.482 117 H HA 0.036 4.655 4.556 0.106 0.000 0.286 117 H C 2.516 177.863 175.328 0.031 0.000 1.017 117 H CA 0.979 57.092 56.048 0.108 0.000 1.322 117 H CB -0.098 29.786 29.762 0.202 0.000 1.426 117 H HN 0.698 nan 8.280 nan 0.000 0.546 118 F N 1.109 121.155 119.950 0.159 0.000 2.236 118 F HA -0.110 4.601 4.527 0.306 0.000 0.302 118 F C 2.311 178.123 175.800 0.020 0.000 1.073 118 F CA 0.748 58.804 58.000 0.094 0.000 1.336 118 F CB -0.686 38.320 39.000 0.010 0.000 1.040 118 F HN -0.044 nan 8.300 nan 0.000 0.507 119 A N 0.575 122.803 122.820 -0.986 0.000 2.015 119 A HA 0.037 4.563 4.320 0.343 0.000 0.219 119 A C 1.987 179.368 177.584 -0.339 0.000 1.163 119 A CA 1.587 53.153 52.037 -0.785 0.000 0.646 119 A CB -0.506 18.054 19.000 -0.733 0.000 0.806 119 A HN 0.422 nan 8.150 nan 0.000 0.448 120 L N -1.762 119.308 121.223 -0.255 0.000 2.547 120 L HA 0.308 4.854 4.340 0.343 0.000 0.218 120 L C 0.953 177.746 176.870 -0.128 0.000 1.048 120 L CA 0.718 55.454 54.840 -0.173 0.000 0.859 120 L CB -0.976 40.970 42.059 -0.188 0.000 1.128 120 L HN 0.350 nan 8.230 nan 0.000 0.483 121 M N 1.665 121.169 119.600 -0.160 0.000 2.974 121 M HA 0.222 4.907 4.480 0.343 0.000 0.301 121 M C -0.117 176.272 176.300 0.149 0.000 1.409 121 M CA 0.412 55.600 55.300 -0.186 0.000 1.515 121 M CB 0.072 32.330 32.600 -0.571 0.000 1.163 121 M HN -0.054 nan 8.290 nan 0.000 0.520 122 K N 1.553 122.065 120.400 0.188 0.000 2.551 122 K HA 0.840 5.365 4.320 0.343 0.000 0.269 122 K C -1.289 175.227 176.600 -0.139 0.000 0.949 122 K CA -0.260 56.096 56.287 0.116 0.000 0.849 122 K CB 2.871 35.413 32.500 0.071 0.000 1.411 122 K HN 0.662 nan 8.250 nan 0.000 0.432 123 G N 0.119 108.562 108.800 -0.594 0.000 2.606 123 G HA2 0.537 4.703 3.960 0.343 0.000 0.300 123 G HA3 0.537 4.703 3.960 0.343 0.000 0.300 123 G C -1.458 173.030 174.900 -0.688 0.000 1.360 123 G CA -0.343 44.255 45.100 -0.838 0.000 0.783 123 G HN 0.523 nan 8.290 nan 0.000 0.484 124 V N -1.750 118.011 119.914 -0.255 0.000 2.604 124 V HA 0.869 5.195 4.120 0.343 0.000 0.305 124 V C -0.469 175.810 176.094 0.307 0.000 1.043 124 V CA -1.031 61.297 62.300 0.047 0.000 0.888 124 V CB 1.370 33.225 31.823 0.053 0.000 0.995 124 V HN 0.911 nan 8.190 nan 0.000 0.429 125 L N 4.725 126.167 121.223 0.365 0.000 2.329 125 L HA 0.842 5.388 4.340 0.343 0.000 0.279 125 L C -0.296 176.745 176.870 0.285 0.000 1.014 125 L CA -0.328 54.720 54.840 0.347 0.000 0.814 125 L CB 1.522 43.789 42.059 0.348 0.000 1.257 125 L HN 1.038 nan 8.230 nan 0.000 0.424 126 K N 3.698 124.214 120.400 0.193 0.000 2.532 126 K HA 0.485 5.011 4.320 0.343 0.000 0.265 126 K C -1.684 174.972 176.600 0.094 0.000 0.948 126 K CA -1.044 55.348 56.287 0.175 0.000 0.842 126 K CB 1.778 34.351 32.500 0.121 0.000 1.392 126 K HN 0.338 nan 8.250 nan 0.000 0.436 127 L N 1.981 123.267 121.223 0.105 0.000 2.367 127 L HA 0.415 4.961 4.340 0.343 0.000 0.275 127 L C -0.733 176.161 176.870 0.040 0.000 1.129 127 L CA -0.193 54.679 54.840 0.053 0.000 0.839 127 L CB 1.438 43.550 42.059 0.088 0.000 1.133 127 L HN 0.614 nan 8.230 nan 0.000 0.453 128 V N 4.267 124.193 119.914 0.020 0.000 3.102 128 V HA 0.685 5.010 4.120 0.343 0.000 0.312 128 V C -0.942 175.165 176.094 0.022 0.000 1.135 128 V CA -0.420 61.894 62.300 0.024 0.000 1.022 128 V CB 2.080 33.917 31.823 0.025 0.000 1.056 128 V HN 0.964 nan 8.190 nan 0.000 0.436 129 D N 0.000 120.414 120.400 0.023 0.000 6.856 129 D HA 0.000 4.846 4.640 0.343 0.000 0.175 129 D CA 0.000 54.012 54.000 0.020 0.000 0.868 129 D CB 0.000 40.811 40.800 0.019 0.000 0.688 129 D HN 0.000 nan 8.370 nan 0.000 0.683