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 3i4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFTHFGEGFD YYDSQLWEKA DGWGNGGVFN CIWRAYNIEL KDGILNLSIT DATA SEQUENCE DDMPSSSKPY AGAEYRTRDK FGYGLYQVRM KPAKNPGIVS SFFTYTGPVH DATA SEQUENCE GTPWDEIDIE FLGKDTTKVQ FNYYTNSAGN HEYIYDLRFD ASEDFHIYAF DATA SEQUENCE NWQPNYIAWL VDGEEVYRAY DDIPVHPGKI MLNIWPGIGV DEWLGAYDGK DATA SEQUENCE TNLTASYDWV AYDPI 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.815 176.094 -0.466 0.000 1.182 2 V CA 0.000 62.003 62.300 -0.495 0.000 1.235 2 V CB 0.000 31.681 31.823 -0.236 0.000 1.184 3 F N 1.876 121.845 119.950 0.031 0.000 2.408 3 F HA 0.791 5.350 4.527 0.055 0.000 0.344 3 F C 0.776 176.685 175.800 0.182 0.000 1.112 3 F CA -0.240 57.840 58.000 0.133 0.000 1.096 3 F CB 1.993 41.127 39.000 0.223 0.000 1.129 3 F HN 0.428 nan 8.300 nan 0.000 0.486 4 T N 0.587 115.403 114.554 0.436 0.000 2.883 4 T HA 0.227 4.608 4.350 0.052 0.000 0.296 4 T C -1.169 173.748 174.700 0.361 0.000 1.117 4 T CA -0.660 61.620 62.100 0.300 0.000 1.006 4 T CB 0.701 69.692 68.868 0.205 0.000 1.191 4 T HN 0.676 nan 8.240 nan 0.000 0.508 5 H N 1.446 120.611 119.070 0.158 0.000 3.152 5 H HA 0.252 4.837 4.556 0.048 0.000 0.319 5 H C -1.049 174.455 175.328 0.294 0.000 0.994 5 H CA 0.947 57.072 56.048 0.128 0.000 1.370 5 H CB 0.038 29.812 29.762 0.020 0.000 1.322 5 H HN 0.438 nan 8.280 nan 0.000 0.590 6 F N 4.376 123.927 119.950 -0.665 0.000 2.547 6 F HA 0.563 5.120 4.527 0.049 0.000 0.316 6 F C -0.422 175.004 175.800 -0.623 0.000 1.121 6 F CA -0.078 57.671 58.000 -0.417 0.000 0.911 6 F CB 1.734 40.620 39.000 -0.190 0.000 1.179 6 F HN 0.730 nan 8.300 nan 0.000 0.443 7 G N 3.772 111.994 108.800 -0.963 0.000 2.662 7 G HA2 0.518 4.509 3.960 0.052 0.000 0.302 7 G HA3 0.518 4.509 3.960 0.052 0.000 0.302 7 G C -2.311 172.140 174.900 -0.747 0.000 1.389 7 G CA -0.579 44.143 45.100 -0.629 0.000 0.998 7 G HN 0.601 nan 8.290 nan 0.000 0.502 8 E N 0.735 120.630 120.200 -0.509 0.000 2.278 8 E HA 0.584 4.965 4.350 0.052 0.000 0.272 8 E C 0.538 176.847 176.600 -0.485 0.000 0.890 8 E CA -0.290 55.836 56.400 -0.458 0.000 0.770 8 E CB 1.499 31.028 29.700 -0.285 0.000 1.212 8 E HN 0.544 nan 8.360 nan 0.000 0.415 9 G N 2.649 111.206 108.800 -0.405 0.000 3.159 9 G HA2 0.151 4.142 3.960 0.052 0.000 0.232 9 G HA3 0.151 4.142 3.960 0.052 0.000 0.232 9 G C -0.218 174.597 174.900 -0.141 0.000 1.116 9 G CA -0.173 44.802 45.100 -0.208 0.000 0.767 9 G HN 0.552 nan 8.290 nan 0.000 0.547 10 F N 0.576 120.548 119.950 0.037 0.000 3.058 10 F HA -0.155 4.398 4.527 0.044 0.000 0.295 10 F C 0.934 176.737 175.800 0.005 0.000 0.875 10 F CA 0.214 58.205 58.000 -0.015 0.000 1.150 10 F CB -2.009 36.979 39.000 -0.019 0.000 1.175 10 F HN 0.169 nan 8.300 nan 0.000 0.599 11 D N -0.859 119.597 120.400 0.093 0.000 2.183 11 D HA 0.154 4.825 4.640 0.052 0.000 0.205 11 D C 1.098 177.455 176.300 0.094 0.000 0.962 11 D CA 2.123 56.172 54.000 0.081 0.000 0.849 11 D CB 0.021 40.846 40.800 0.042 0.000 0.978 11 D HN 0.488 nan 8.370 nan 0.000 0.488 12 Y N -0.574 119.793 120.300 0.110 0.000 2.519 12 Y HA 0.461 5.042 4.550 0.052 0.000 0.336 12 Y C -1.605 174.419 175.900 0.207 0.000 1.089 12 Y CA -1.724 56.457 58.100 0.136 0.000 1.025 12 Y CB 0.492 39.009 38.460 0.094 0.000 1.318 12 Y HN -0.079 nan 8.280 nan 0.000 0.452 13 Y N 3.889 124.266 120.300 0.128 0.000 2.436 13 Y HA 0.526 5.106 4.550 0.050 0.000 0.343 13 Y C -0.213 175.812 175.900 0.208 0.000 1.008 13 Y CA -0.808 57.413 58.100 0.201 0.000 1.241 13 Y CB 0.971 39.546 38.460 0.191 0.000 1.153 13 Y HN 0.734 nan 8.280 nan 0.000 0.521 14 D N 4.135 124.380 120.400 -0.259 0.000 2.427 14 D HA 0.094 4.765 4.640 0.052 0.000 0.226 14 D C 0.757 176.797 176.300 -0.433 0.000 1.076 14 D CA 0.024 53.856 54.000 -0.280 0.000 0.849 14 D CB 1.243 42.058 40.800 0.025 0.000 1.052 14 D HN 0.697 nan 8.370 nan 0.000 0.515 15 S N 3.025 118.365 115.700 -0.599 0.000 2.469 15 S HA -0.163 4.338 4.470 0.052 0.000 0.238 15 S C 1.349 175.925 174.600 -0.040 0.000 0.998 15 S CA 0.648 58.669 58.200 -0.298 0.000 0.957 15 S CB -0.008 63.150 63.200 -0.071 0.000 0.764 15 S HN 0.507 nan 8.310 nan 0.000 0.514 16 Q N 0.148 119.924 119.800 -0.039 0.000 2.435 16 Q HA 0.268 4.639 4.340 0.052 0.000 0.207 16 Q C 1.663 177.664 176.000 0.001 0.000 0.956 16 Q CA 0.627 56.428 55.803 -0.004 0.000 0.917 16 Q CB 0.012 28.751 28.738 0.001 0.000 0.997 16 Q HN 0.613 nan 8.270 nan 0.000 0.497 17 L N -2.791 118.456 121.223 0.040 0.000 2.730 17 L HA 0.189 4.560 4.340 0.052 0.000 0.236 17 L C -0.015 176.730 176.870 -0.209 0.000 1.061 17 L CA 0.039 54.880 54.840 0.001 0.000 0.898 17 L CB 0.505 42.698 42.059 0.223 0.000 1.270 17 L HN 0.071 nan 8.230 nan 0.000 0.500 18 W N -0.242 121.074 121.300 0.026 0.000 2.902 18 W HA 0.512 5.200 4.660 0.047 0.000 0.346 18 W C -0.366 176.216 176.519 0.105 0.000 1.139 18 W CA -0.375 56.943 57.345 -0.045 0.000 1.139 18 W CB 1.345 30.703 29.460 -0.170 0.000 1.439 18 W HN -0.293 nan 8.180 nan 0.000 0.558 19 E N 1.847 122.208 120.200 0.268 0.000 2.260 19 E HA 0.290 4.671 4.350 0.052 0.000 0.266 19 E C -1.257 175.498 176.600 0.259 0.000 0.887 19 E CA -0.685 55.891 56.400 0.293 0.000 0.777 19 E CB 1.112 30.927 29.700 0.191 0.000 1.205 19 E HN 0.350 nan 8.360 nan 0.000 0.414 20 K N 2.386 122.935 120.400 0.249 0.000 2.285 20 K HA 0.373 4.724 4.320 0.052 0.000 0.286 20 K C -0.221 176.397 176.600 0.031 0.000 1.072 20 K CA -0.292 56.081 56.287 0.144 0.000 0.913 20 K CB 1.306 33.776 32.500 -0.051 0.000 1.067 20 K HN 0.472 nan 8.250 nan 0.000 0.479 21 A N 3.129 125.881 122.820 -0.113 0.000 2.462 21 A HA 0.105 4.456 4.320 0.052 0.000 0.243 21 A C -0.370 176.945 177.584 -0.448 0.000 1.076 21 A CA 0.165 51.939 52.037 -0.439 0.000 0.773 21 A CB 0.224 18.731 19.000 -0.821 0.000 1.010 21 A HN 0.730 nan 8.150 nan 0.000 0.493 22 D N 0.380 120.462 120.400 -0.530 0.000 2.591 22 D HA 0.458 5.129 4.640 0.052 0.000 0.222 22 D C 0.311 176.587 176.300 -0.041 0.000 1.360 22 D CA 0.998 54.880 54.000 -0.197 0.000 0.967 22 D CB 0.604 41.387 40.800 -0.028 0.000 1.456 22 D HN 1.373 nan 8.370 nan 0.000 0.588 23 G N 2.795 111.549 108.800 -0.076 0.000 2.137 23 G HA2 -0.172 3.819 3.960 0.052 0.000 0.237 23 G HA3 -0.172 3.819 3.960 0.052 0.000 0.237 23 G C -0.223 174.813 174.900 0.226 0.000 1.002 23 G CA 0.420 45.561 45.100 0.068 0.000 0.702 23 G HN 0.574 nan 8.290 nan 0.000 0.515 24 W N -0.743 120.579 121.300 0.036 0.000 3.031 24 W HA 0.807 5.498 4.660 0.051 0.000 0.337 24 W C 0.166 176.603 176.519 -0.137 0.000 1.187 24 W CA -1.337 55.992 57.345 -0.028 0.000 1.166 24 W CB 0.848 30.308 29.460 -0.001 0.000 1.437 24 W HN 0.681 nan 8.180 nan 0.000 0.551 25 G N 0.836 109.586 108.800 -0.083 0.000 2.685 25 G HA2 0.276 4.267 3.960 0.052 0.000 0.298 25 G HA3 0.276 4.267 3.960 0.052 0.000 0.298 25 G C -0.436 174.327 174.900 -0.229 0.000 1.277 25 G CA -0.958 43.840 45.100 -0.504 0.000 0.986 25 G HN 0.546 nan 8.290 nan 0.000 0.487 26 N N -0.356 118.034 118.700 -0.517 0.000 2.463 26 N HA 0.178 4.949 4.740 0.052 0.000 0.181 26 N C 1.514 176.829 175.510 -0.326 0.000 1.078 26 N CA 1.014 53.748 53.050 -0.527 0.000 0.902 26 N CB 0.036 37.715 38.487 -1.347 0.000 0.970 26 N HN 1.150 nan 8.380 nan 0.000 0.451 27 G N -0.429 108.245 108.800 -0.210 0.000 2.598 27 G HA2 0.016 4.007 3.960 0.052 0.000 0.244 27 G HA3 0.016 4.007 3.960 0.052 0.000 0.244 27 G C 0.635 175.550 174.900 0.024 0.000 1.302 27 G CA -0.037 45.016 45.100 -0.079 0.000 0.903 27 G HN 0.771 nan 8.290 nan 0.000 0.575 28 G N -1.847 106.973 108.800 0.033 0.000 2.651 28 G HA2 -0.040 3.951 3.960 0.052 0.000 0.315 28 G HA3 -0.040 3.951 3.960 0.052 0.000 0.315 28 G C 2.024 176.992 174.900 0.115 0.000 1.258 28 G CA 2.881 48.028 45.100 0.077 0.000 1.002 28 G HN 2.581 nan 8.290 nan 0.000 0.551 29 V N -1.892 118.109 119.914 0.145 0.000 3.241 29 V HA 0.386 4.537 4.120 0.052 0.000 0.269 29 V C 1.284 177.419 176.094 0.068 0.000 1.151 29 V CA 1.655 64.033 62.300 0.130 0.000 1.158 29 V CB -0.818 31.109 31.823 0.172 0.000 0.764 29 V HN 0.579 nan 8.190 nan 0.000 0.508 30 F N 2.284 122.146 119.950 -0.146 0.000 2.413 30 F HA 0.456 5.013 4.527 0.050 0.000 0.359 30 F C 0.991 176.731 175.800 -0.100 0.000 1.122 30 F CA -0.616 57.232 58.000 -0.253 0.000 1.160 30 F CB 0.262 38.903 39.000 -0.599 0.000 1.146 30 F HN 0.014 nan 8.300 nan 0.000 0.514 31 N N 3.377 122.185 118.700 0.180 0.000 2.575 31 N HA 0.197 4.968 4.740 0.052 0.000 0.275 31 N C -1.289 174.304 175.510 0.138 0.000 1.202 31 N CA -0.104 53.041 53.050 0.159 0.000 0.945 31 N CB -0.029 38.603 38.487 0.241 0.000 1.247 31 N HN 0.578 nan 8.380 nan 0.000 0.510 32 C N -1.338 117.946 119.300 -0.026 0.000 3.239 32 C HA 0.618 5.108 4.460 0.052 0.000 0.317 32 C C -0.569 174.203 174.990 -0.364 0.000 1.310 32 C CA -1.360 57.590 59.018 -0.114 0.000 1.371 32 C CB 0.522 28.223 27.740 -0.066 0.000 1.714 32 C HN -0.002 nan 8.230 nan 0.000 0.473 33 I N 1.048 121.441 120.570 -0.294 0.000 2.488 33 I HA 0.339 4.540 4.170 0.052 0.000 0.299 33 I C -0.063 175.839 176.117 -0.359 0.000 0.984 33 I CA -0.678 60.392 61.300 -0.382 0.000 1.250 33 I CB 0.760 38.649 38.000 -0.186 0.000 1.389 33 I HN 0.902 nan 8.210 nan 0.000 0.488 34 W N 5.181 126.291 121.300 -0.317 0.000 2.266 34 W HA 0.365 5.057 4.660 0.053 0.000 0.317 34 W C 0.477 176.751 176.519 -0.409 0.000 1.310 34 W CA -0.790 56.321 57.345 -0.391 0.000 1.207 34 W CB 0.536 29.608 29.460 -0.647 0.000 1.199 34 W HN 0.163 nan 8.180 nan 0.000 0.544 35 R N 2.147 122.551 120.500 -0.160 0.000 2.513 35 R HA 0.350 4.721 4.340 0.052 0.000 0.301 35 R C 0.659 176.730 176.300 -0.381 0.000 0.968 35 R CA -0.665 55.154 56.100 -0.470 0.000 0.872 35 R CB 1.469 31.133 30.300 -1.060 0.000 1.177 35 R HN 0.691 nan 8.270 nan 0.000 0.444 36 A N 2.742 125.393 122.820 -0.281 0.000 2.019 36 A HA -0.210 4.140 4.320 0.052 0.000 0.219 36 A C 1.270 178.794 177.584 -0.100 0.000 1.164 36 A CA 1.357 53.301 52.037 -0.155 0.000 0.644 36 A CB -0.602 18.350 19.000 -0.080 0.000 0.805 36 A HN 0.758 nan 8.150 nan 0.000 0.449 37 Y N -1.141 119.146 120.300 -0.021 0.000 2.583 37 Y HA 0.172 4.753 4.550 0.051 0.000 0.293 37 Y C 1.133 177.024 175.900 -0.015 0.000 1.157 37 Y CA 0.395 58.484 58.100 -0.019 0.000 1.315 37 Y CB -1.349 37.111 38.460 -0.000 0.000 1.021 37 Y HN 0.354 nan 8.280 nan 0.000 0.536 38 N N 0.385 119.102 118.700 0.029 0.000 2.230 38 N HA 0.244 5.015 4.740 0.052 0.000 0.202 38 N C -0.589 174.917 175.510 -0.007 0.000 1.119 38 N CA -0.114 52.979 53.050 0.072 0.000 0.851 38 N CB 0.326 38.848 38.487 0.058 0.000 0.990 38 N HN 0.232 nan 8.380 nan 0.000 0.497 39 I N 1.037 121.565 120.570 -0.071 0.000 2.331 39 I HA 0.192 4.393 4.170 0.052 0.000 0.292 39 I C -0.063 175.965 176.117 -0.148 0.000 0.998 39 I CA -0.294 60.902 61.300 -0.173 0.000 1.267 39 I CB 1.323 39.152 38.000 -0.285 0.000 1.386 39 I HN 0.023 nan 8.210 nan 0.000 0.476 40 E N 6.825 126.931 120.200 -0.157 0.000 2.275 40 E HA 0.451 4.832 4.350 0.052 0.000 0.270 40 E C -1.877 174.647 176.600 -0.126 0.000 0.882 40 E CA -0.817 55.521 56.400 -0.103 0.000 0.758 40 E CB 1.929 31.605 29.700 -0.040 0.000 1.195 40 E HN 0.365 nan 8.360 nan 0.000 0.419 41 L N 4.381 125.554 121.223 -0.083 0.000 2.280 41 L HA 0.489 4.860 4.340 0.052 0.000 0.287 41 L C -0.293 176.586 176.870 0.015 0.000 1.023 41 L CA -0.148 54.674 54.840 -0.031 0.000 0.819 41 L CB 1.193 43.260 42.059 0.012 0.000 1.212 41 L HN 0.412 nan 8.230 nan 0.000 0.420 42 K N 2.608 123.023 120.400 0.025 0.000 2.535 42 K HA 0.353 4.704 4.320 0.052 0.000 0.250 42 K C -1.016 175.608 176.600 0.040 0.000 0.948 42 K CA -0.447 55.859 56.287 0.031 0.000 0.796 42 K CB 1.203 33.716 32.500 0.023 0.000 1.216 42 K HN 0.517 nan 8.250 nan 0.000 0.432 43 D N 3.103 123.526 120.400 0.038 0.000 2.870 43 D HA -0.173 4.498 4.640 0.052 0.000 0.228 43 D C 0.557 176.881 176.300 0.039 0.000 1.147 43 D CA 1.897 55.917 54.000 0.032 0.000 0.757 43 D CB -1.235 39.579 40.800 0.023 0.000 1.091 43 D HN 1.109 nan 8.370 nan 0.000 0.429 44 G N -0.877 107.961 108.800 0.063 0.000 2.153 44 G HA2 -0.293 3.698 3.960 0.052 0.000 0.252 44 G HA3 -0.293 3.698 3.960 0.052 0.000 0.252 44 G C 0.190 175.174 174.900 0.141 0.000 0.994 44 G CA 0.397 45.556 45.100 0.098 0.000 0.698 44 G HN 0.506 nan 8.290 nan 0.000 0.521 45 I N 0.335 120.970 120.570 0.109 0.000 2.436 45 I HA 0.424 4.625 4.170 0.052 0.000 0.289 45 I C 0.150 176.295 176.117 0.046 0.000 1.010 45 I CA -1.336 60.029 61.300 0.109 0.000 1.098 45 I CB 1.530 39.587 38.000 0.094 0.000 1.266 45 I HN 0.078 nan 8.210 nan 0.000 0.434 46 L N 8.110 129.286 121.223 -0.077 0.000 2.369 46 L HA 0.315 4.686 4.340 0.052 0.000 0.279 46 L C -0.292 176.510 176.870 -0.114 0.000 1.108 46 L CA 0.420 55.066 54.840 -0.323 0.000 0.852 46 L CB -0.155 41.272 42.059 -1.053 0.000 1.169 46 L HN 0.404 nan 8.230 nan 0.000 0.452 47 N N 6.902 125.541 118.700 -0.102 0.000 2.469 47 N HA 0.368 5.139 4.740 0.052 0.000 0.253 47 N C -1.123 174.361 175.510 -0.044 0.000 0.970 47 N CA -0.262 52.773 53.050 -0.025 0.000 0.940 47 N CB 1.668 40.150 38.487 -0.009 0.000 1.128 47 N HN 0.573 nan 8.380 nan 0.000 0.503 48 L N 1.405 122.645 121.223 0.028 0.000 2.282 48 L HA 0.453 4.824 4.340 0.052 0.000 0.288 48 L C 0.259 177.166 176.870 0.062 0.000 1.033 48 L CA -0.374 54.486 54.840 0.034 0.000 0.807 48 L CB 1.152 43.273 42.059 0.103 0.000 1.209 48 L HN 0.291 nan 8.230 nan 0.000 0.423 49 S N 3.394 119.131 115.700 0.061 0.000 2.566 49 S HA 0.655 5.156 4.470 0.052 0.000 0.298 49 S C -0.353 174.304 174.600 0.095 0.000 1.083 49 S CA -0.599 57.642 58.200 0.068 0.000 0.978 49 S CB 2.268 65.509 63.200 0.067 0.000 1.073 49 S HN 0.358 nan 8.310 nan 0.000 0.491 50 I N 2.640 123.252 120.570 0.071 0.000 2.336 50 I HA 0.431 4.632 4.170 0.052 0.000 0.292 50 I C 0.514 176.699 176.117 0.115 0.000 0.991 50 I CA -0.197 61.148 61.300 0.074 0.000 1.227 50 I CB 1.515 39.487 38.000 -0.047 0.000 1.366 50 I HN 0.732 nan 8.210 nan 0.000 0.466 51 T N 0.725 115.386 114.554 0.178 0.000 2.831 51 T HA 0.388 4.769 4.350 0.052 0.000 0.287 51 T C -0.644 174.234 174.700 0.296 0.000 1.070 51 T CA -1.035 61.191 62.100 0.210 0.000 1.010 51 T CB 1.745 70.735 68.868 0.204 0.000 1.264 51 T HN 0.290 nan 8.240 nan 0.000 0.532 52 D N 1.710 122.265 120.400 0.258 0.000 2.350 52 D HA 0.288 4.959 4.640 0.052 0.000 0.249 52 D C -0.239 176.164 176.300 0.171 0.000 1.119 52 D CA 0.106 54.247 54.000 0.235 0.000 0.886 52 D CB 1.271 42.164 40.800 0.155 0.000 1.195 52 D HN 0.535 nan 8.370 nan 0.000 0.437 53 D N 0.802 121.269 120.400 0.111 0.000 2.398 53 D HA 0.147 4.818 4.640 0.052 0.000 0.247 53 D C 0.251 176.607 176.300 0.094 0.000 1.227 53 D CA -0.282 53.786 54.000 0.113 0.000 0.980 53 D CB 0.786 41.613 40.800 0.046 0.000 1.106 53 D HN 0.180 nan 8.370 nan 0.000 0.493 54 M N 1.285 120.957 119.600 0.120 0.000 2.245 54 M HA 0.109 4.620 4.480 0.052 0.000 0.330 54 M C -1.370 174.951 176.300 0.036 0.000 1.098 54 M CA -1.055 54.295 55.300 0.085 0.000 1.172 54 M CB 0.298 32.966 32.600 0.113 0.000 1.467 54 M HN 0.285 nan 8.290 nan 0.000 0.454 55 P HA -0.116 nan 4.420 nan 0.000 0.217 55 P C 0.571 177.873 177.300 0.002 0.000 1.148 55 P CA 1.314 64.417 63.100 0.005 0.000 0.828 55 P CB 0.187 31.890 31.700 0.005 0.000 0.783 56 S N -1.768 113.939 115.700 0.011 0.000 2.556 56 S HA 0.092 4.593 4.470 0.052 0.000 0.216 56 S C 0.837 175.440 174.600 0.005 0.000 0.970 56 S CA -0.239 57.965 58.200 0.008 0.000 0.912 56 S CB -0.385 62.823 63.200 0.014 0.000 0.790 56 S HN 0.109 nan 8.310 nan 0.000 0.504 57 S N 2.177 117.879 115.700 0.003 0.000 2.560 57 S HA 0.067 4.568 4.470 0.052 0.000 0.284 57 S C 1.473 176.059 174.600 -0.025 0.000 1.327 57 S CA -0.007 58.187 58.200 -0.009 0.000 1.055 57 S CB 0.642 63.835 63.200 -0.012 0.000 0.868 57 S HN 0.480 nan 8.310 nan 0.000 0.506 58 S N 3.552 119.236 115.700 -0.027 0.000 2.507 58 S HA 0.096 4.597 4.470 0.052 0.000 0.235 58 S C 0.432 175.003 174.600 -0.048 0.000 0.988 58 S CA 0.472 58.652 58.200 -0.033 0.000 0.944 58 S CB -0.157 63.026 63.200 -0.027 0.000 0.762 58 S HN 0.595 nan 8.310 nan 0.000 0.526 59 K N 1.010 121.372 120.400 -0.063 0.000 2.281 59 K HA 0.418 4.769 4.320 0.052 0.000 0.242 59 K C -2.478 174.034 176.600 -0.147 0.000 0.971 59 K CA -2.413 53.825 56.287 -0.082 0.000 0.834 59 K CB 1.225 33.686 32.500 -0.065 0.000 1.181 59 K HN -0.157 nan 8.250 nan 0.000 0.435 60 P HA -0.029 nan 4.420 nan 0.000 0.222 60 P C -0.488 176.408 177.300 -0.673 0.000 1.153 60 P CA 1.211 63.959 63.100 -0.586 0.000 0.798 60 P CB 0.191 31.321 31.700 -0.950 0.000 0.796 61 Y N -0.860 119.476 120.300 0.059 0.000 2.570 61 Y HA 0.676 5.258 4.550 0.053 0.000 0.345 61 Y C 0.038 175.951 175.900 0.022 0.000 1.014 61 Y CA -2.056 56.087 58.100 0.072 0.000 1.063 61 Y CB 1.169 39.687 38.460 0.096 0.000 1.272 61 Y HN -0.253 nan 8.280 nan 0.000 0.477 62 A N 0.890 123.840 122.820 0.217 0.000 2.318 62 A HA 0.796 5.147 4.320 0.052 0.000 0.317 62 A C 0.104 177.766 177.584 0.131 0.000 1.159 62 A CA -0.087 52.010 52.037 0.100 0.000 0.799 62 A CB 0.430 19.483 19.000 0.089 0.000 1.194 62 A HN 0.903 nan 8.150 nan 0.000 0.479 63 G N 0.195 109.076 108.800 0.135 0.000 2.642 63 G HA2 0.764 4.755 3.960 0.052 0.000 0.291 63 G HA3 0.764 4.755 3.960 0.052 0.000 0.291 63 G C -0.257 174.893 174.900 0.417 0.000 1.345 63 G CA -0.095 45.208 45.100 0.339 0.000 1.043 63 G HN 1.673 nan 8.290 nan 0.000 0.528 64 A N -0.771 122.326 122.820 0.462 0.000 2.449 64 A HA 0.786 5.137 4.320 0.052 0.000 0.302 64 A C -0.864 176.618 177.584 -0.169 0.000 1.048 64 A CA -0.520 51.608 52.037 0.151 0.000 0.708 64 A CB 1.923 20.946 19.000 0.038 0.000 1.274 64 A HN 0.656 nan 8.150 nan 0.000 0.410 65 E N 0.842 120.766 120.200 -0.459 0.000 2.304 65 E HA 0.476 4.857 4.350 0.052 0.000 0.277 65 E C -2.376 174.096 176.600 -0.213 0.000 0.898 65 E CA -0.431 55.605 56.400 -0.607 0.000 0.764 65 E CB 1.757 30.563 29.700 -1.491 0.000 1.216 65 E HN 0.620 nan 8.360 nan 0.000 0.419 66 Y N 4.977 125.157 120.300 -0.200 0.000 2.331 66 Y HA 0.441 5.020 4.550 0.049 0.000 0.334 66 Y C -1.047 174.987 175.900 0.223 0.000 0.960 66 Y CA -0.763 57.339 58.100 0.004 0.000 1.130 66 Y CB 0.879 39.292 38.460 -0.079 0.000 1.164 66 Y HN 0.541 nan 8.280 nan 0.000 0.458 67 R N 3.289 123.843 120.500 0.091 0.000 2.621 67 R HA 0.486 4.857 4.340 0.052 0.000 0.284 67 R C -1.193 175.001 176.300 -0.176 0.000 0.998 67 R CA -0.567 55.532 56.100 -0.001 0.000 0.895 67 R CB 1.112 31.384 30.300 -0.046 0.000 1.195 67 R HN 0.720 nan 8.270 nan 0.000 0.450 68 T N 0.903 115.142 114.554 -0.524 0.000 2.926 68 T HA 0.164 4.545 4.350 0.052 0.000 0.307 68 T C 1.153 175.604 174.700 -0.414 0.000 1.059 68 T CA -0.705 60.916 62.100 -0.798 0.000 1.122 68 T CB 0.986 69.386 68.868 -0.779 0.000 0.972 68 T HN 0.542 nan 8.240 nan 0.000 0.545 69 R N 1.354 121.630 120.500 -0.374 0.000 2.090 69 R HA 0.092 4.463 4.340 0.052 0.000 0.228 69 R C 0.334 176.448 176.300 -0.310 0.000 1.110 69 R CA 0.887 56.842 56.100 -0.242 0.000 0.973 69 R CB -0.712 29.490 30.300 -0.165 0.000 0.869 69 R HN 0.761 nan 8.270 nan 0.000 0.440 70 D N 0.131 120.273 120.400 -0.431 0.000 2.388 70 D HA 0.226 4.897 4.640 0.052 0.000 0.254 70 D C -0.284 175.534 176.300 -0.804 0.000 1.111 70 D CA -0.112 53.543 54.000 -0.575 0.000 0.993 70 D CB 1.145 41.559 40.800 -0.644 0.000 1.118 70 D HN -0.241 nan 8.370 nan 0.000 0.502 71 K N 0.354 120.248 120.400 -0.844 0.000 2.221 71 K HA 0.619 4.970 4.320 0.052 0.000 0.243 71 K C -1.176 174.784 176.600 -1.066 0.000 0.968 71 K CA -0.712 55.134 56.287 -0.735 0.000 0.846 71 K CB 1.450 33.765 32.500 -0.308 0.000 1.141 71 K HN 0.263 nan 8.250 nan 0.000 0.434 72 F N -0.633 119.130 119.950 -0.312 0.000 2.588 72 F HA 0.509 5.071 4.527 0.059 0.000 0.314 72 F C 0.705 175.922 175.800 -0.971 0.000 1.069 72 F CA -0.743 56.785 58.000 -0.786 0.000 0.931 72 F CB 1.960 40.343 39.000 -1.028 0.000 1.260 72 F HN 0.628 nan 8.300 nan 0.000 0.465 73 G N -0.540 107.311 108.800 -1.582 0.000 2.857 73 G HA2 0.396 4.387 3.960 0.052 0.000 0.217 73 G HA3 0.396 4.387 3.960 0.052 0.000 0.217 73 G C -1.385 173.157 174.900 -0.596 0.000 1.357 73 G CA -0.614 43.716 45.100 -1.283 0.000 1.033 73 G HN 0.368 nan 8.290 nan 0.000 0.571 74 Y N 0.115 119.986 120.300 -0.715 0.000 2.788 74 Y HA 0.370 4.950 4.550 0.049 0.000 0.341 74 Y C 1.214 177.074 175.900 -0.066 0.000 1.258 74 Y CA 1.030 58.794 58.100 -0.560 0.000 1.503 74 Y CB 0.116 38.231 38.460 -0.574 0.000 1.325 74 Y HN 0.972 nan 8.280 nan 0.000 0.614 75 G N 0.594 109.524 108.800 0.217 0.000 2.350 75 G HA2 0.233 4.223 3.960 0.052 0.000 0.282 75 G HA3 0.233 4.223 3.960 0.052 0.000 0.282 75 G C -2.389 172.567 174.900 0.092 0.000 1.314 75 G CA -1.233 43.882 45.100 0.024 0.000 0.915 75 G HN 0.546 nan 8.290 nan 0.000 0.499 76 L N 0.755 121.894 121.223 -0.140 0.000 2.257 76 L HA 0.761 5.132 4.340 0.052 0.000 0.290 76 L C -1.109 175.694 176.870 -0.112 0.000 1.044 76 L CA -1.063 53.755 54.840 -0.036 0.000 0.810 76 L CB 0.293 42.325 42.059 -0.044 0.000 1.193 76 L HN 0.464 nan 8.230 nan 0.000 0.425 77 Y N 4.026 124.316 120.300 -0.018 0.000 2.335 77 Y HA 0.547 5.123 4.550 0.044 0.000 0.339 77 Y C 0.120 175.987 175.900 -0.056 0.000 0.987 77 Y CA -0.352 57.745 58.100 -0.004 0.000 1.140 77 Y CB 1.147 39.386 38.460 -0.369 0.000 1.173 77 Y HN 0.519 nan 8.280 nan 0.000 0.486 78 Q N 2.696 122.599 119.800 0.171 0.000 2.365 78 Q HA 0.790 5.161 4.340 0.052 0.000 0.269 78 Q C -1.413 174.503 176.000 -0.140 0.000 1.061 78 Q CA -1.230 54.622 55.803 0.082 0.000 0.816 78 Q CB 3.130 32.073 28.738 0.341 0.000 1.325 78 Q HN 0.475 nan 8.270 nan 0.000 0.446 79 V N 0.299 119.975 119.914 -0.397 0.000 2.789 79 V HA 0.563 4.714 4.120 0.052 0.000 0.311 79 V C -0.716 175.053 176.094 -0.543 0.000 1.073 79 V CA -1.062 60.960 62.300 -0.463 0.000 0.921 79 V CB 1.953 33.550 31.823 -0.377 0.000 1.009 79 V HN 0.710 nan 8.190 nan 0.000 0.426 80 R N 4.859 124.828 120.500 -0.885 0.000 2.246 80 R HA 0.833 5.204 4.340 0.052 0.000 0.332 80 R C -0.606 175.633 176.300 -0.101 0.000 0.974 80 R CA -0.340 55.363 56.100 -0.661 0.000 0.837 80 R CB 0.965 30.507 30.300 -1.263 0.000 1.145 80 R HN 0.986 nan 8.270 nan 0.000 0.467 81 M N 1.534 121.187 119.600 0.088 0.000 2.622 81 M HA 0.466 4.976 4.480 0.052 0.000 0.276 81 M C -1.774 174.347 176.300 -0.298 0.000 1.265 81 M CA -1.012 54.243 55.300 -0.075 0.000 0.850 81 M CB 2.491 34.882 32.600 -0.348 0.000 1.720 81 M HN 0.298 nan 8.290 nan 0.000 0.465 82 K N 2.805 122.752 120.400 -0.755 0.000 2.621 82 K HA 0.511 4.862 4.320 0.052 0.000 0.233 82 K C -2.915 173.274 176.600 -0.685 0.000 0.972 82 K CA -1.530 54.279 56.287 -0.796 0.000 0.988 82 K CB 1.918 33.664 32.500 -1.257 0.000 1.187 82 K HN 0.486 nan 8.250 nan 0.000 0.471 83 P HA 0.018 nan 4.420 nan 0.000 0.271 83 P C -0.594 176.490 177.300 -0.361 0.000 1.233 83 P CA -0.260 62.486 63.100 -0.589 0.000 0.789 83 P CB 0.704 31.919 31.700 -0.807 0.000 0.951 84 A N 1.425 124.098 122.820 -0.245 0.000 2.340 84 A HA 0.334 4.685 4.320 0.052 0.000 0.268 84 A C 0.249 177.739 177.584 -0.157 0.000 1.100 84 A CA -0.402 51.530 52.037 -0.175 0.000 0.803 84 A CB -0.002 18.919 19.000 -0.131 0.000 1.043 84 A HN 0.539 nan 8.150 nan 0.000 0.488 85 K N 2.169 122.492 120.400 -0.128 0.000 2.265 85 K HA 0.411 4.762 4.320 0.052 0.000 0.267 85 K C -1.102 175.443 176.600 -0.092 0.000 0.994 85 K CA -0.433 55.788 56.287 -0.110 0.000 0.860 85 K CB 0.498 32.942 32.500 -0.092 0.000 1.099 85 K HN 0.883 nan 8.250 nan 0.000 0.448 86 N N 4.166 122.807 118.700 -0.099 0.000 3.340 86 N HA 0.181 4.952 4.740 0.052 0.000 0.234 86 N C -3.076 172.381 175.510 -0.089 0.000 1.196 86 N CA -1.028 51.980 53.050 -0.070 0.000 0.958 86 N CB 2.055 40.528 38.487 -0.023 0.000 1.608 86 N HN 0.320 nan 8.380 nan 0.000 0.515 87 P HA 0.106 nan 4.420 nan 0.000 0.266 87 P C 0.557 177.828 177.300 -0.048 0.000 1.195 87 P CA 1.045 64.098 63.100 -0.079 0.000 0.768 87 P CB 0.238 31.900 31.700 -0.062 0.000 0.838 88 G N 1.821 110.534 108.800 -0.145 0.000 2.136 88 G HA2 -0.205 3.786 3.960 0.052 0.000 0.242 88 G HA3 -0.205 3.786 3.960 0.052 0.000 0.242 88 G C 0.059 174.738 174.900 -0.368 0.000 0.989 88 G CA 0.363 45.365 45.100 -0.164 0.000 0.682 88 G HN 0.755 nan 8.290 nan 0.000 0.522 89 I N -3.442 116.845 120.570 -0.472 0.000 3.206 89 I HA 0.935 5.136 4.170 0.052 0.000 0.313 89 I C -0.477 175.173 176.117 -0.779 0.000 1.103 89 I CA -1.750 59.154 61.300 -0.660 0.000 0.985 89 I CB 2.443 40.136 38.000 -0.511 0.000 1.240 89 I HN 0.000 nan 8.210 nan 0.000 0.464 90 V N 1.506 120.855 119.914 -0.941 0.000 2.808 90 V HA 0.485 4.636 4.120 0.052 0.000 0.308 90 V C -0.519 175.330 176.094 -0.409 0.000 1.099 90 V CA -0.341 61.491 62.300 -0.780 0.000 0.920 90 V CB 2.006 33.136 31.823 -1.154 0.000 1.014 90 V HN 0.866 nan 8.190 nan 0.000 0.425 91 S N 2.359 118.009 115.700 -0.083 0.000 2.482 91 S HA 0.793 5.294 4.470 0.052 0.000 0.303 91 S C -0.425 174.413 174.600 0.397 0.000 1.091 91 S CA -0.592 57.696 58.200 0.148 0.000 1.057 91 S CB 1.773 65.004 63.200 0.051 0.000 1.031 91 S HN 0.746 nan 8.310 nan 0.000 0.485 92 S N 1.936 117.973 115.700 0.562 0.000 2.548 92 S HA 0.729 5.230 4.470 0.052 0.000 0.286 92 S C -1.434 173.710 174.600 0.907 0.000 1.098 92 S CA -0.661 57.956 58.200 0.695 0.000 0.930 92 S CB 1.306 64.909 63.200 0.671 0.000 1.070 92 S HN 0.628 nan 8.310 nan 0.000 0.480 93 F N 4.127 124.533 119.950 0.760 0.000 2.539 93 F HA 0.770 5.343 4.527 0.077 0.000 0.318 93 F C -1.610 174.682 175.800 0.820 0.000 1.135 93 F CA -0.936 57.498 58.000 0.724 0.000 0.915 93 F CB 0.833 40.233 39.000 0.665 0.000 1.176 93 F HN 0.625 nan 8.300 nan 0.000 0.440 94 F N 1.892 121.777 119.950 -0.107 0.000 2.713 94 F HA 0.757 5.312 4.527 0.047 0.000 0.311 94 F C -1.231 174.497 175.800 -0.120 0.000 1.141 94 F CA -0.954 57.065 58.000 0.031 0.000 0.939 94 F CB 0.825 39.965 39.000 0.234 0.000 1.325 94 F HN 0.456 nan 8.300 nan 0.000 0.453 95 T N -0.535 114.008 114.554 -0.018 0.000 2.929 95 T HA 0.705 5.086 4.350 0.052 0.000 0.284 95 T C -1.681 173.097 174.700 0.131 0.000 1.014 95 T CA -0.656 61.365 62.100 -0.131 0.000 1.051 95 T CB 1.966 70.685 68.868 -0.249 0.000 1.028 95 T HN 1.099 nan 8.240 nan 0.000 0.485 96 Y N 0.159 120.437 120.300 -0.037 0.000 2.390 96 Y HA 0.523 5.103 4.550 0.050 0.000 0.324 96 Y C -0.803 175.135 175.900 0.065 0.000 1.151 96 Y CA -0.488 57.686 58.100 0.124 0.000 1.053 96 Y CB 1.946 40.548 38.460 0.236 0.000 1.277 96 Y HN 1.088 nan 8.280 nan 0.000 0.432 97 T N 3.307 117.508 114.554 -0.588 0.000 2.887 97 T HA 0.933 5.313 4.350 0.052 0.000 0.292 97 T C -0.729 173.478 174.700 -0.821 0.000 1.087 97 T CA -0.050 61.739 62.100 -0.518 0.000 1.009 97 T CB 1.642 70.415 68.868 -0.157 0.000 1.203 97 T HN 1.232 nan 8.240 nan 0.000 0.518 98 G N 1.267 109.875 108.800 -0.320 0.000 2.608 98 G HA2 0.544 4.535 3.960 0.052 0.000 0.291 98 G HA3 0.544 4.535 3.960 0.052 0.000 0.291 98 G C -2.505 172.354 174.900 -0.069 0.000 1.425 98 G CA -0.902 44.073 45.100 -0.208 0.000 0.787 98 G HN 0.416 nan 8.290 nan 0.000 0.484 99 P HA -0.049 nan 4.420 nan 0.000 0.218 99 P C 2.049 179.283 177.300 -0.109 0.000 1.149 99 P CA 0.567 63.630 63.100 -0.062 0.000 0.817 99 P CB 0.263 31.936 31.700 -0.044 0.000 0.785 100 V N 0.488 120.290 119.914 -0.186 0.000 2.453 100 V HA -0.209 3.942 4.120 0.052 0.000 0.252 100 V C 2.006 177.905 176.094 -0.326 0.000 1.068 100 V CA 1.885 64.007 62.300 -0.297 0.000 1.070 100 V CB -1.277 30.291 31.823 -0.425 0.000 0.664 100 V HN 0.243 nan 8.190 nan 0.000 0.461 101 H N -0.854 118.180 119.070 -0.060 0.000 2.517 101 H HA 0.319 4.906 4.556 0.052 0.000 0.282 101 H C 1.721 177.013 175.328 -0.060 0.000 1.023 101 H CA 0.652 56.665 56.048 -0.060 0.000 1.169 101 H CB 0.164 29.891 29.762 -0.059 0.000 1.454 101 H HN 0.499 nan 8.280 nan 0.000 0.556 102 G N 1.909 110.711 108.800 0.004 0.000 2.137 102 G HA2 -0.280 3.711 3.960 0.052 0.000 0.237 102 G HA3 -0.280 3.711 3.960 0.052 0.000 0.237 102 G C 0.505 175.381 174.900 -0.039 0.000 1.002 102 G CA 0.615 45.706 45.100 -0.015 0.000 0.702 102 G HN 0.603 nan 8.290 nan 0.000 0.515 103 T N -2.573 111.940 114.554 -0.069 0.000 2.901 103 T HA 0.790 5.171 4.350 0.052 0.000 0.293 103 T C -2.877 171.707 174.700 -0.193 0.000 1.084 103 T CA -1.717 60.263 62.100 -0.199 0.000 1.008 103 T CB 3.167 71.912 68.868 -0.204 0.000 1.170 103 T HN 0.018 nan 8.240 nan 0.000 0.509 104 P HA 0.051 nan 4.420 nan 0.000 0.269 104 P C -0.813 176.488 177.300 0.003 0.000 1.211 104 P CA -0.347 62.685 63.100 -0.112 0.000 0.781 104 P CB 0.250 31.879 31.700 -0.118 0.000 0.877 105 W N 3.381 124.615 121.300 -0.110 0.000 2.510 105 W HA 0.170 4.860 4.660 0.049 0.000 0.388 105 W C -1.224 175.263 176.519 -0.053 0.000 1.092 105 W CA -0.281 56.986 57.345 -0.130 0.000 1.562 105 W CB -1.207 28.231 29.460 -0.036 0.000 1.603 105 W HN 0.236 nan 8.180 nan 0.000 0.396 106 D N 3.982 124.460 120.400 0.130 0.000 2.278 106 D HA 0.342 5.013 4.640 0.052 0.000 0.245 106 D C -0.781 175.544 176.300 0.041 0.000 1.052 106 D CA -0.116 53.911 54.000 0.044 0.000 0.834 106 D CB 1.595 42.435 40.800 0.066 0.000 1.194 106 D HN 0.457 nan 8.370 nan 0.000 0.481 107 E N 1.930 122.164 120.200 0.056 0.000 2.378 107 E HA 0.433 4.814 4.350 0.052 0.000 0.283 107 E C -1.680 174.979 176.600 0.097 0.000 0.979 107 E CA -0.581 55.932 56.400 0.188 0.000 0.795 107 E CB 1.309 31.372 29.700 0.605 0.000 1.221 107 E HN 0.328 nan 8.360 nan 0.000 0.428 108 I N 2.920 123.449 120.570 -0.069 0.000 2.545 108 I HA 0.426 4.627 4.170 0.052 0.000 0.292 108 I C -0.967 175.133 176.117 -0.028 0.000 1.040 108 I CA -0.851 60.294 61.300 -0.259 0.000 1.068 108 I CB 1.933 39.277 38.000 -1.093 0.000 1.251 108 I HN 0.414 nan 8.210 nan 0.000 0.424 109 D N 7.101 127.649 120.400 0.247 0.000 2.646 109 D HA 0.525 5.196 4.640 0.052 0.000 0.245 109 D C -0.676 176.014 176.300 0.650 0.000 1.099 109 D CA -0.211 54.077 54.000 0.481 0.000 0.849 109 D CB 3.178 44.240 40.800 0.437 0.000 1.448 109 D HN 0.287 nan 8.370 nan 0.000 0.489 110 I N 1.860 122.860 120.570 0.717 0.000 2.390 110 I HA 0.167 4.368 4.170 0.052 0.000 0.283 110 I C -0.149 176.170 176.117 0.337 0.000 1.016 110 I CA -0.403 61.252 61.300 0.592 0.000 1.151 110 I CB 1.228 39.681 38.000 0.755 0.000 1.293 110 I HN 0.055 nan 8.210 nan 0.000 0.458 111 E N 5.946 126.206 120.200 0.101 0.000 2.133 111 E HA 0.407 4.788 4.350 0.052 0.000 0.274 111 E C -1.280 175.133 176.600 -0.311 0.000 0.930 111 E CA -0.645 55.778 56.400 0.037 0.000 0.770 111 E CB 1.705 31.500 29.700 0.158 0.000 1.104 111 E HN 0.306 nan 8.360 nan 0.000 0.403 112 F N 3.189 123.101 119.950 -0.063 0.000 2.375 112 F HA 0.181 4.721 4.527 0.021 0.000 0.362 112 F C -0.146 175.496 175.800 -0.263 0.000 1.129 112 F CA -0.965 56.931 58.000 -0.174 0.000 1.154 112 F CB 0.388 39.279 39.000 -0.181 0.000 1.205 112 F HN 0.228 nan 8.300 nan 0.000 0.513 113 L N 3.868 124.969 121.223 -0.202 0.000 2.433 113 L HA 0.197 4.568 4.340 0.052 0.000 0.284 113 L C 1.669 178.383 176.870 -0.261 0.000 1.120 113 L CA 0.041 54.666 54.840 -0.359 0.000 0.879 113 L CB 0.071 41.877 42.059 -0.421 0.000 1.232 113 L HN 0.837 nan 8.230 nan 0.000 0.454 114 G N 3.573 112.206 108.800 -0.280 0.000 2.532 114 G HA2 -0.312 3.679 3.960 0.052 0.000 0.222 114 G HA3 -0.312 3.679 3.960 0.052 0.000 0.222 114 G C 1.440 176.231 174.900 -0.181 0.000 1.102 114 G CA 0.993 45.968 45.100 -0.209 0.000 0.742 114 G HN 0.808 nan 8.290 nan 0.000 0.577 115 K N -0.670 119.602 120.400 -0.214 0.000 2.280 115 K HA -0.046 4.305 4.320 0.052 0.000 0.202 115 K C 0.097 176.611 176.600 -0.143 0.000 1.047 115 K CA 1.289 57.473 56.287 -0.172 0.000 0.942 115 K CB 0.274 32.660 32.500 -0.189 0.000 0.739 115 K HN 0.185 nan 8.250 nan 0.000 0.457 116 D N 0.489 120.800 120.400 -0.149 0.000 2.362 116 D HA 0.001 4.671 4.640 0.052 0.000 0.228 116 D C -0.433 175.793 176.300 -0.122 0.000 1.326 116 D CA -0.347 53.575 54.000 -0.131 0.000 0.927 116 D CB 1.012 41.727 40.800 -0.142 0.000 1.501 116 D HN 0.160 nan 8.370 nan 0.000 0.519 117 T N -0.852 113.646 114.554 -0.093 0.000 3.219 117 T HA 0.049 4.430 4.350 0.052 0.000 0.249 117 T C 1.377 176.032 174.700 -0.074 0.000 1.099 117 T CA 0.618 62.687 62.100 -0.052 0.000 0.988 117 T CB -0.264 68.569 68.868 -0.058 0.000 0.999 117 T HN 0.315 nan 8.240 nan 0.000 0.550 118 T N -1.496 112.981 114.554 -0.128 0.000 3.144 118 T HA 0.340 4.721 4.350 0.052 0.000 0.249 118 T C 0.282 174.820 174.700 -0.271 0.000 1.089 118 T CA -0.446 61.530 62.100 -0.206 0.000 0.989 118 T CB -0.169 68.594 68.868 -0.174 0.000 0.992 118 T HN 0.340 nan 8.240 nan 0.000 0.540 119 K N 0.786 121.052 120.400 -0.224 0.000 2.435 119 K HA 0.693 5.044 4.320 0.052 0.000 0.251 119 K C -1.287 175.150 176.600 -0.272 0.000 0.954 119 K CA -1.042 55.075 56.287 -0.282 0.000 0.820 119 K CB 2.925 35.253 32.500 -0.286 0.000 1.292 119 K HN 0.040 nan 8.250 nan 0.000 0.436 120 V N -0.064 119.620 119.914 -0.384 0.000 2.815 120 V HA 0.432 4.583 4.120 0.052 0.000 0.314 120 V C -0.673 174.990 176.094 -0.719 0.000 1.064 120 V CA -1.075 60.850 62.300 -0.624 0.000 0.952 120 V CB 1.600 33.011 31.823 -0.687 0.000 1.020 120 V HN 0.748 nan 8.190 nan 0.000 0.439 121 Q N 1.644 121.074 119.800 -0.617 0.000 2.307 121 Q HA 0.578 4.949 4.340 0.052 0.000 0.262 121 Q C -1.964 173.819 176.000 -0.361 0.000 0.961 121 Q CA -0.529 54.984 55.803 -0.483 0.000 0.882 121 Q CB 1.403 30.042 28.738 -0.164 0.000 1.264 121 Q HN 0.654 nan 8.270 nan 0.000 0.446 122 F N 2.481 122.248 119.950 -0.305 0.000 2.425 122 F HA 0.591 5.136 4.527 0.029 0.000 0.331 122 F C 0.407 176.068 175.800 -0.231 0.000 1.085 122 F CA -0.983 56.723 58.000 -0.489 0.000 1.028 122 F CB 1.506 39.640 39.000 -1.443 0.000 1.177 122 F HN 0.605 nan 8.300 nan 0.000 0.487 123 N N 0.693 119.546 118.700 0.254 0.000 3.127 123 N HA 0.491 5.261 4.740 0.052 0.000 0.239 123 N C -2.012 173.739 175.510 0.402 0.000 1.407 123 N CA -0.718 52.459 53.050 0.211 0.000 0.891 123 N CB 1.617 40.134 38.487 0.050 0.000 1.447 123 N HN 0.479 nan 8.380 nan 0.000 0.507 124 Y N -1.333 119.006 120.300 0.065 0.000 2.609 124 Y HA 0.697 5.277 4.550 0.050 0.000 0.336 124 Y C -1.904 173.901 175.900 -0.158 0.000 1.129 124 Y CA -1.033 57.069 58.100 0.003 0.000 1.040 124 Y CB 0.789 39.204 38.460 -0.075 0.000 1.310 124 Y HN 0.389 nan 8.280 nan 0.000 0.460 125 Y N 0.213 120.506 120.300 -0.011 0.000 2.409 125 Y HA 0.710 5.290 4.550 0.050 0.000 0.343 125 Y C -0.477 175.318 175.900 -0.174 0.000 0.973 125 Y CA -0.943 56.983 58.100 -0.289 0.000 1.064 125 Y CB 2.784 40.722 38.460 -0.870 0.000 1.207 125 Y HN 0.730 nan 8.280 nan 0.000 0.452 126 T N 3.341 117.907 114.554 0.020 0.000 2.906 126 T HA 0.182 4.563 4.350 0.052 0.000 0.302 126 T C -0.283 174.439 174.700 0.038 0.000 1.002 126 T CA -0.904 61.242 62.100 0.077 0.000 0.988 126 T CB 0.394 69.361 68.868 0.165 0.000 0.972 126 T HN 0.665 nan 8.240 nan 0.000 0.447 127 N N 2.277 121.004 118.700 0.045 0.000 2.721 127 N HA -0.267 4.504 4.740 0.052 0.000 0.249 127 N C 0.614 176.135 175.510 0.019 0.000 1.072 127 N CA 1.358 54.438 53.050 0.051 0.000 0.710 127 N CB -1.323 37.205 38.487 0.069 0.000 0.993 127 N HN 0.772 nan 8.380 nan 0.000 0.547 128 S N -4.428 111.209 115.700 -0.104 0.000 2.596 128 S HA -0.203 4.298 4.470 0.052 0.000 0.260 128 S C 0.180 174.641 174.600 -0.231 0.000 1.282 128 S CA 0.987 59.062 58.200 -0.208 0.000 1.357 128 S CB -1.525 61.788 63.200 0.188 0.000 1.674 128 S HN 1.186 nan 8.310 nan 0.000 0.641 129 A N 1.295 124.027 122.820 -0.147 0.000 2.269 129 A HA 0.731 5.082 4.320 0.052 0.000 0.302 129 A C 0.941 178.348 177.584 -0.296 0.000 1.266 129 A CA 0.407 52.354 52.037 -0.150 0.000 0.894 129 A CB 0.466 19.425 19.000 -0.068 0.000 1.147 129 A HN 0.660 nan 8.150 nan 0.000 0.537 130 G N 0.953 109.459 108.800 -0.490 0.000 3.441 130 G HA2 0.358 4.349 3.960 0.052 0.000 0.195 130 G HA3 0.358 4.349 3.960 0.052 0.000 0.195 130 G C 0.159 174.429 174.900 -1.050 0.000 1.633 130 G CA -0.129 44.398 45.100 -0.956 0.000 0.895 130 G HN 0.825 nan 8.290 nan 0.000 0.654 131 N N 0.189 118.418 118.700 -0.784 0.000 2.725 131 N HA -0.160 4.611 4.740 0.052 0.000 0.251 131 N C -0.329 174.747 175.510 -0.724 0.000 1.031 131 N CA 1.093 53.771 53.050 -0.620 0.000 0.720 131 N CB -1.522 36.689 38.487 -0.460 0.000 0.930 131 N HN 0.747 nan 8.380 nan 0.000 0.543 132 H N -1.077 117.733 119.070 -0.433 0.000 2.510 132 H HA 0.236 4.823 4.556 0.051 0.000 0.266 132 H C -0.102 175.122 175.328 -0.172 0.000 1.146 132 H CA -0.538 55.309 56.048 -0.335 0.000 0.993 132 H CB 0.447 29.785 29.762 -0.706 0.000 1.727 132 H HN 0.156 nan 8.280 nan 0.000 0.590 133 E N 1.447 121.580 120.200 -0.111 0.000 2.452 133 E HA 0.020 4.401 4.350 0.052 0.000 0.261 133 E C -0.999 175.579 176.600 -0.037 0.000 0.987 133 E CA 0.483 56.830 56.400 -0.089 0.000 0.926 133 E CB 0.413 30.028 29.700 -0.142 0.000 0.934 133 E HN 0.365 nan 8.360 nan 0.000 0.452 134 Y N 2.733 122.862 120.300 -0.284 0.000 2.396 134 Y HA 0.415 4.991 4.550 0.044 0.000 0.332 134 Y C -1.428 174.168 175.900 -0.507 0.000 1.034 134 Y CA -0.835 57.006 58.100 -0.432 0.000 1.057 134 Y CB 0.909 38.867 38.460 -0.837 0.000 1.220 134 Y HN 0.438 nan 8.280 nan 0.000 0.440 135 I N 7.370 127.369 120.570 -0.952 0.000 2.330 135 I HA 0.223 4.424 4.170 0.052 0.000 0.289 135 I C -1.201 174.417 176.117 -0.831 0.000 1.001 135 I CA -0.787 60.071 61.300 -0.737 0.000 1.193 135 I CB 0.966 38.679 38.000 -0.479 0.000 1.345 135 I HN 0.626 nan 8.210 nan 0.000 0.461 136 Y N 6.324 126.161 120.300 -0.773 0.000 2.328 136 Y HA 0.269 4.842 4.550 0.037 0.000 0.337 136 Y C 0.099 175.800 175.900 -0.332 0.000 1.008 136 Y CA -0.630 57.199 58.100 -0.452 0.000 1.129 136 Y CB 0.916 39.202 38.460 -0.290 0.000 1.185 136 Y HN 0.485 nan 8.280 nan 0.000 0.476 137 D N 5.980 125.826 120.400 -0.924 0.000 2.343 137 D HA 0.060 4.731 4.640 0.052 0.000 0.255 137 D C 0.530 176.260 176.300 -0.951 0.000 1.187 137 D CA 0.438 53.991 54.000 -0.745 0.000 0.875 137 D CB 1.063 41.568 40.800 -0.491 0.000 1.136 137 D HN 0.865 nan 8.370 nan 0.000 0.469 138 L N 4.090 124.941 121.223 -0.620 0.000 2.162 138 L HA -0.035 4.336 4.340 0.052 0.000 0.205 138 L C 2.033 178.624 176.870 -0.465 0.000 1.086 138 L CA 0.810 55.289 54.840 -0.603 0.000 0.778 138 L CB -0.334 41.144 42.059 -0.969 0.000 0.928 138 L HN 0.667 nan 8.230 nan 0.000 0.446 139 R N -0.135 120.162 120.500 -0.339 0.000 3.878 139 R HA -0.242 4.129 4.340 0.052 0.000 0.330 139 R C -0.130 176.199 176.300 0.048 0.000 1.186 139 R CA 1.456 57.487 56.100 -0.115 0.000 0.885 139 R CB -3.308 26.975 30.300 -0.028 0.000 1.377 139 R HN 0.647 nan 8.270 nan 0.000 0.523 140 F N -3.453 116.485 119.950 -0.020 0.000 2.685 140 F HA 0.754 5.296 4.527 0.026 0.000 0.315 140 F C -0.584 175.197 175.800 -0.030 0.000 1.126 140 F CA -1.958 56.034 58.000 -0.013 0.000 0.950 140 F CB 1.337 40.336 39.000 -0.001 0.000 1.360 140 F HN -0.035 nan 8.300 nan 0.000 0.469 141 D N 1.246 121.799 120.400 0.256 0.000 2.396 141 D HA 0.394 5.065 4.640 0.052 0.000 0.225 141 D C 0.895 177.349 176.300 0.256 0.000 1.121 141 D CA 0.175 54.256 54.000 0.135 0.000 0.853 141 D CB 1.896 42.741 40.800 0.075 0.000 1.043 141 D HN 0.836 nan 8.370 nan 0.000 0.500 142 A N 3.015 125.938 122.820 0.171 0.000 2.019 142 A HA -0.171 4.180 4.320 0.052 0.000 0.219 142 A C 2.082 179.676 177.584 0.016 0.000 1.164 142 A CA 1.695 53.867 52.037 0.226 0.000 0.644 142 A CB -0.320 18.749 19.000 0.115 0.000 0.805 142 A HN 0.604 nan 8.150 nan 0.000 0.449 143 S N -0.364 115.305 115.700 -0.052 0.000 2.481 143 S HA -0.100 4.401 4.470 0.052 0.000 0.231 143 S C 1.381 175.920 174.600 -0.101 0.000 0.996 143 S CA 1.216 59.339 58.200 -0.130 0.000 0.942 143 S CB -0.271 62.858 63.200 -0.118 0.000 0.768 143 S HN 0.692 nan 8.310 nan 0.000 0.520 144 E N 0.942 121.136 120.200 -0.010 0.000 2.318 144 E HA 0.137 4.518 4.350 0.052 0.000 0.193 144 E C -0.207 176.384 176.600 -0.014 0.000 0.998 144 E CA 0.519 56.918 56.400 -0.002 0.000 0.859 144 E CB 0.201 29.929 29.700 0.046 0.000 0.812 144 E HN 0.648 nan 8.360 nan 0.000 0.492 145 D N -1.039 119.362 120.400 0.001 0.000 2.599 145 D HA 0.190 4.861 4.640 0.052 0.000 0.252 145 D C -0.900 175.351 176.300 -0.081 0.000 1.232 145 D CA -0.592 53.392 54.000 -0.026 0.000 0.819 145 D CB 1.109 41.881 40.800 -0.046 0.000 1.401 145 D HN -0.156 nan 8.370 nan 0.000 0.429 146 F N 0.909 120.775 119.950 -0.140 0.000 2.399 146 F HA 0.252 4.797 4.527 0.029 0.000 0.342 146 F C 1.199 176.797 175.800 -0.336 0.000 1.106 146 F CA 0.353 58.265 58.000 -0.147 0.000 1.196 146 F CB 0.790 39.698 39.000 -0.153 0.000 1.163 146 F HN 0.047 nan 8.300 nan 0.000 0.547 147 H N 2.611 121.684 119.070 0.006 0.000 2.949 147 H HA 0.483 4.995 4.556 -0.074 0.000 0.356 147 H C -0.953 174.170 175.328 -0.341 0.000 1.212 147 H CA -0.768 55.147 56.048 -0.221 0.000 1.136 147 H CB 2.404 31.975 29.762 -0.318 0.000 1.869 147 H HN 0.187 nan 8.280 nan 0.000 0.556 148 I N 2.393 122.774 120.570 -0.314 0.000 2.362 148 I HA 0.225 4.426 4.170 0.052 0.000 0.289 148 I C -0.699 175.203 176.117 -0.358 0.000 0.994 148 I CA -0.493 60.641 61.300 -0.276 0.000 1.158 148 I CB 0.076 38.030 38.000 -0.077 0.000 1.315 148 I HN 0.373 nan 8.210 nan 0.000 0.451 149 Y N 3.984 124.370 120.300 0.143 0.000 2.468 149 Y HA 0.812 5.537 4.550 0.291 0.000 0.342 149 Y C 0.355 176.340 175.900 0.142 0.000 1.021 149 Y CA -0.881 57.370 58.100 0.252 0.000 1.079 149 Y CB 2.150 40.859 38.460 0.415 0.000 1.226 149 Y HN 0.682 nan 8.280 nan 0.000 0.460 150 A N 2.261 125.288 122.820 0.346 0.000 2.606 150 A HA 0.853 5.203 4.320 0.052 0.000 0.293 150 A C -1.909 175.801 177.584 0.210 0.000 1.082 150 A CA -0.749 51.398 52.037 0.184 0.000 0.685 150 A CB 1.000 20.076 19.000 0.127 0.000 1.284 150 A HN 0.664 nan 8.150 nan 0.000 0.408 151 F N -0.003 120.051 119.950 0.174 0.000 2.565 151 F HA 0.784 5.342 4.527 0.051 0.000 0.313 151 F C -0.562 175.277 175.800 0.066 0.000 1.091 151 F CA -1.357 56.563 58.000 -0.133 0.000 0.915 151 F CB 1.633 40.231 39.000 -0.671 0.000 1.208 151 F HN 0.428 nan 8.300 nan 0.000 0.453 152 N N 2.500 121.297 118.700 0.162 0.000 2.444 152 N HA 0.191 4.962 4.740 0.052 0.000 0.262 152 N C -1.978 173.629 175.510 0.162 0.000 0.974 152 N CA -0.440 52.717 53.050 0.177 0.000 0.933 152 N CB 0.779 39.324 38.487 0.097 0.000 1.137 152 N HN 0.806 nan 8.380 nan 0.000 0.498 153 W N 5.586 126.949 121.300 0.105 0.000 2.314 153 W HA 0.455 5.143 4.660 0.047 0.000 0.310 153 W C -1.110 175.332 176.519 -0.128 0.000 1.075 153 W CA -0.538 56.793 57.345 -0.023 0.000 1.253 153 W CB 0.448 30.041 29.460 0.222 0.000 1.238 153 W HN 0.390 nan 8.180 nan 0.000 0.440 154 Q N 6.424 125.951 119.800 -0.455 0.000 2.378 154 Q HA 0.360 4.731 4.340 0.052 0.000 0.276 154 Q C -1.628 173.820 176.000 -0.920 0.000 1.083 154 Q CA -2.140 53.122 55.803 -0.901 0.000 0.856 154 Q CB 1.073 29.116 28.738 -1.160 0.000 1.383 154 Q HN 0.185 nan 8.270 nan 0.000 0.458 155 P HA -0.135 nan 4.420 nan 0.000 0.216 155 P C 0.115 177.259 177.300 -0.260 0.000 1.153 155 P CA 1.752 64.424 63.100 -0.713 0.000 0.858 155 P CB 0.318 31.680 31.700 -0.564 0.000 0.789 156 N N -3.163 115.400 118.700 -0.229 0.000 2.205 156 N HA 0.136 4.907 4.740 0.052 0.000 0.201 156 N C -0.206 175.338 175.510 0.057 0.000 1.128 156 N CA -0.270 52.786 53.050 0.009 0.000 0.867 156 N CB 0.230 38.796 38.487 0.131 0.000 0.996 156 N HN 0.308 nan 8.380 nan 0.000 0.503 157 Y N -2.148 118.008 120.300 -0.240 0.000 2.702 157 Y HA 0.530 5.108 4.550 0.046 0.000 0.336 157 Y C -2.050 173.645 175.900 -0.341 0.000 1.203 157 Y CA -1.545 56.283 58.100 -0.453 0.000 1.072 157 Y CB 0.794 38.780 38.460 -0.790 0.000 1.327 157 Y HN -0.291 nan 8.280 nan 0.000 0.456 158 I N 2.444 122.827 120.570 -0.310 0.000 2.436 158 I HA 0.785 4.986 4.170 0.052 0.000 0.289 158 I C -0.459 175.467 176.117 -0.318 0.000 1.010 158 I CA -1.119 59.905 61.300 -0.460 0.000 1.098 158 I CB 1.978 39.394 38.000 -0.974 0.000 1.266 158 I HN 0.878 nan 8.210 nan 0.000 0.434 159 A N 6.891 129.617 122.820 -0.158 0.000 2.317 159 A HA 0.686 5.037 4.320 0.052 0.000 0.327 159 A C -1.183 176.338 177.584 -0.105 0.000 1.178 159 A CA -0.467 51.564 52.037 -0.011 0.000 0.817 159 A CB 0.888 19.963 19.000 0.125 0.000 1.189 159 A HN 0.741 nan 8.150 nan 0.000 0.489 160 W N 1.493 122.742 121.300 -0.086 0.000 2.639 160 W HA 0.654 5.332 4.660 0.030 0.000 0.347 160 W C -1.382 175.075 176.519 -0.104 0.000 1.067 160 W CA -0.384 56.836 57.345 -0.208 0.000 1.218 160 W CB 1.996 30.842 29.460 -1.023 0.000 1.393 160 W HN 0.458 nan 8.180 nan 0.000 0.557 161 L N 1.232 122.586 121.223 0.218 0.000 2.466 161 L HA 0.589 4.960 4.340 0.052 0.000 0.258 161 L C -0.585 176.446 176.870 0.268 0.000 0.973 161 L CA -0.824 54.133 54.840 0.195 0.000 0.826 161 L CB 1.841 43.995 42.059 0.159 0.000 1.372 161 L HN -0.023 nan 8.230 nan 0.000 0.409 162 V N 0.561 120.616 119.914 0.236 0.000 2.638 162 V HA 0.401 4.551 4.120 0.052 0.000 0.306 162 V C -0.801 175.402 176.094 0.182 0.000 1.052 162 V CA -0.746 61.710 62.300 0.261 0.000 0.885 162 V CB 1.781 33.852 31.823 0.414 0.000 0.999 162 V HN 0.823 nan 8.190 nan 0.000 0.424 163 D N 4.106 124.557 120.400 0.086 0.000 2.692 163 D HA -0.201 4.470 4.640 0.052 0.000 0.233 163 D C 1.346 177.706 176.300 0.100 0.000 1.172 163 D CA 1.843 55.892 54.000 0.081 0.000 0.636 163 D CB -0.932 39.938 40.800 0.117 0.000 1.028 163 D HN 1.464 nan 8.370 nan 0.000 0.419 164 G N -0.966 107.895 108.800 0.103 0.000 2.205 164 G HA2 -0.324 3.667 3.960 0.052 0.000 0.261 164 G HA3 -0.324 3.667 3.960 0.052 0.000 0.261 164 G C 0.036 174.998 174.900 0.104 0.000 0.980 164 G CA 0.488 45.648 45.100 0.101 0.000 0.632 164 G HN 0.401 nan 8.290 nan 0.000 0.533 165 E N 0.692 120.964 120.200 0.120 0.000 2.183 165 E HA 0.438 4.819 4.350 0.052 0.000 0.271 165 E C -0.014 176.658 176.600 0.119 0.000 0.919 165 E CA -0.739 55.730 56.400 0.117 0.000 0.781 165 E CB 1.662 31.437 29.700 0.124 0.000 1.140 165 E HN 0.545 nan 8.360 nan 0.000 0.402 166 E N 1.663 121.925 120.200 0.105 0.000 2.376 166 E HA 0.110 4.491 4.350 0.052 0.000 0.266 166 E C 0.515 177.176 176.600 0.102 0.000 1.009 166 E CA -0.037 56.425 56.400 0.104 0.000 0.902 166 E CB 0.635 30.386 29.700 0.086 0.000 0.972 166 E HN 0.350 nan 8.360 nan 0.000 0.439 167 V N 2.403 122.374 119.914 0.095 0.000 3.485 167 V HA 0.356 4.506 4.120 0.052 0.000 0.280 167 V C -0.610 175.613 176.094 0.214 0.000 1.495 167 V CA -0.291 62.038 62.300 0.048 0.000 1.018 167 V CB -0.046 31.529 31.823 -0.412 0.000 0.818 167 V HN 0.645 nan 8.190 nan 0.000 0.436 168 Y N 0.780 121.127 120.300 0.079 0.000 2.521 168 Y HA 0.730 5.307 4.550 0.044 0.000 0.328 168 Y C -0.924 175.092 175.900 0.194 0.000 1.151 168 Y CA -1.251 56.896 58.100 0.078 0.000 1.054 168 Y CB 1.597 40.099 38.460 0.069 0.000 1.338 168 Y HN 0.272 nan 8.280 nan 0.000 0.453 169 R N 3.870 124.024 120.500 -0.576 0.000 2.651 169 R HA 0.941 5.312 4.340 0.052 0.000 0.278 169 R C -1.953 173.967 176.300 -0.635 0.000 1.010 169 R CA -0.678 55.175 56.100 -0.412 0.000 0.896 169 R CB 1.788 31.928 30.300 -0.267 0.000 1.211 169 R HN 0.853 nan 8.270 nan 0.000 0.456 170 A N 2.764 125.376 122.820 -0.346 0.000 2.475 170 A HA 0.533 4.884 4.320 0.052 0.000 0.301 170 A C -1.559 175.869 177.584 -0.259 0.000 1.059 170 A CA -0.498 51.446 52.037 -0.154 0.000 0.710 170 A CB 1.157 20.284 19.000 0.212 0.000 1.288 170 A HN 0.832 nan 8.150 nan 0.000 0.408 171 Y N -0.146 120.178 120.300 0.039 0.000 2.452 171 Y HA 0.184 4.766 4.550 0.054 0.000 0.262 171 Y C 0.431 176.370 175.900 0.065 0.000 1.089 171 Y CA -0.040 58.087 58.100 0.044 0.000 1.262 171 Y CB 0.743 39.219 38.460 0.027 0.000 1.236 171 Y HN 0.698 nan 8.280 nan 0.000 0.512 172 D N 1.333 121.875 120.400 0.237 0.000 2.343 172 D HA 0.092 4.763 4.640 0.052 0.000 0.255 172 D C -0.449 175.980 176.300 0.215 0.000 1.187 172 D CA 0.429 54.566 54.000 0.228 0.000 0.875 172 D CB 0.256 41.212 40.800 0.260 0.000 1.136 172 D HN 0.117 nan 8.370 nan 0.000 0.469 173 D N 3.079 123.586 120.400 0.178 0.000 2.803 173 D HA -0.174 4.497 4.640 0.052 0.000 0.233 173 D C -0.605 175.801 176.300 0.177 0.000 1.182 173 D CA 0.207 54.314 54.000 0.179 0.000 0.726 173 D CB -0.690 40.240 40.800 0.216 0.000 0.987 173 D HN 0.258 nan 8.370 nan 0.000 0.412 174 I N 1.148 121.769 120.570 0.086 0.000 2.519 174 I HA 0.263 4.464 4.170 0.052 0.000 0.287 174 I C -1.346 174.841 176.117 0.116 0.000 1.047 174 I CA -2.002 59.280 61.300 -0.030 0.000 1.381 174 I CB 0.175 38.152 38.000 -0.038 0.000 1.417 174 I HN 0.088 nan 8.210 nan 0.000 0.540 175 P HA 0.044 nan 4.420 nan 0.000 0.269 175 P C 0.584 178.180 177.300 0.493 0.000 1.211 175 P CA 0.093 63.284 63.100 0.151 0.000 0.781 175 P CB 0.943 32.505 31.700 -0.230 0.000 0.877 176 V N -0.055 120.103 119.914 0.407 0.000 3.250 176 V HA 0.079 4.230 4.120 0.052 0.000 0.240 176 V C 0.177 176.311 176.094 0.067 0.000 1.275 176 V CA 0.804 63.242 62.300 0.230 0.000 1.206 176 V CB -0.647 31.170 31.823 -0.011 0.000 0.976 176 V HN 0.530 nan 8.190 nan 0.000 0.467 177 H N 2.236 121.440 119.070 0.222 0.000 2.473 177 H HA 0.439 5.025 4.556 0.051 0.000 0.327 177 H C -2.466 172.975 175.328 0.189 0.000 1.105 177 H CA -2.126 54.001 56.048 0.133 0.000 1.280 177 H CB 0.805 30.607 29.762 0.068 0.000 1.450 177 H HN 0.185 nan 8.280 nan 0.000 0.492 178 P HA 0.178 nan 4.420 nan 0.000 0.271 178 P C 0.075 177.409 177.300 0.056 0.000 1.216 178 P CA -0.198 62.983 63.100 0.135 0.000 0.776 178 P CB 1.211 32.913 31.700 0.004 0.000 0.881 179 G N 1.739 110.560 108.800 0.034 0.000 2.658 179 G HA2 0.492 4.483 3.960 0.052 0.000 0.292 179 G HA3 0.492 4.483 3.960 0.052 0.000 0.292 179 G C -1.039 173.834 174.900 -0.046 0.000 1.320 179 G CA -0.899 44.173 45.100 -0.046 0.000 0.933 179 G HN 0.304 nan 8.290 nan 0.000 0.476 180 K N -0.180 120.169 120.400 -0.085 0.000 2.154 180 K HA 0.365 4.716 4.320 0.052 0.000 0.264 180 K C -0.282 176.264 176.600 -0.089 0.000 1.008 180 K CA -0.259 55.970 56.287 -0.097 0.000 0.937 180 K CB 1.762 34.168 32.500 -0.155 0.000 1.002 180 K HN 0.266 nan 8.250 nan 0.000 0.469 181 I N 2.998 123.517 120.570 -0.085 0.000 2.395 181 I HA 0.157 4.357 4.170 0.052 0.000 0.289 181 I C 0.046 175.992 176.117 -0.285 0.000 1.023 181 I CA 0.131 61.298 61.300 -0.222 0.000 1.350 181 I CB 0.530 38.468 38.000 -0.105 0.000 1.409 181 I HN 0.341 nan 8.210 nan 0.000 0.507 182 M N 6.966 126.232 119.600 -0.556 0.000 2.393 182 M HA 0.477 4.988 4.480 0.052 0.000 0.299 182 M C -1.523 174.563 176.300 -0.358 0.000 1.103 182 M CA -0.901 54.052 55.300 -0.578 0.000 0.910 182 M CB 2.479 34.371 32.600 -1.181 0.000 1.659 182 M HN 0.209 nan 8.290 nan 0.000 0.445 183 L N 3.724 124.945 121.223 -0.003 0.000 2.341 183 L HA 0.637 5.007 4.340 0.052 0.000 0.278 183 L C -0.471 176.470 176.870 0.118 0.000 1.005 183 L CA -0.510 54.380 54.840 0.084 0.000 0.818 183 L CB 1.420 43.292 42.059 -0.313 0.000 1.259 183 L HN 0.828 nan 8.230 nan 0.000 0.418 184 N N 2.841 121.742 118.700 0.335 0.000 2.610 184 N HA 0.694 5.465 4.740 0.052 0.000 0.264 184 N C -1.446 174.327 175.510 0.440 0.000 1.348 184 N CA -0.676 52.548 53.050 0.290 0.000 0.819 184 N CB 1.894 40.466 38.487 0.141 0.000 1.521 184 N HN 0.502 nan 8.380 nan 0.000 0.497 185 I N 0.235 121.073 120.570 0.447 0.000 2.656 185 I HA 0.687 4.888 4.170 0.052 0.000 0.292 185 I C -1.777 174.658 176.117 0.531 0.000 1.144 185 I CA -0.547 60.965 61.300 0.352 0.000 1.038 185 I CB 1.118 39.229 38.000 0.185 0.000 1.244 185 I HN 0.785 nan 8.210 nan 0.000 0.420 186 W N 6.989 128.376 121.300 0.146 0.000 3.248 186 W HA 0.537 5.228 4.660 0.052 0.000 0.311 186 W C -3.481 172.909 176.519 -0.214 0.000 1.258 186 W CA -1.886 55.492 57.345 0.054 0.000 1.191 186 W CB 0.726 30.336 29.460 0.251 0.000 1.389 186 W HN 0.170 nan 8.180 nan 0.000 0.561 187 P HA 0.383 nan 4.420 nan 0.000 0.298 187 P C 0.143 177.416 177.300 -0.045 0.000 1.314 187 P CA 0.221 63.015 63.100 -0.511 0.000 0.854 187 P CB 2.405 33.469 31.700 -1.060 0.000 1.019 188 G N 2.905 111.632 108.800 -0.123 0.000 2.477 188 G HA2 0.625 4.615 3.960 0.052 0.000 0.304 188 G HA3 0.625 4.615 3.960 0.052 0.000 0.304 188 G C -1.038 173.949 174.900 0.146 0.000 1.175 188 G CA -0.692 44.487 45.100 0.132 0.000 0.907 188 G HN 0.599 nan 8.290 nan 0.000 0.509 189 I N -0.597 120.081 120.570 0.181 0.000 2.752 189 I HA 0.479 4.680 4.170 0.052 0.000 0.295 189 I C 0.820 177.020 176.117 0.137 0.000 1.219 189 I CA 0.363 61.754 61.300 0.151 0.000 1.030 189 I CB 1.814 39.905 38.000 0.152 0.000 1.259 189 I HN 1.153 nan 8.210 nan 0.000 0.423 190 G N 4.793 113.660 108.800 0.112 0.000 2.153 190 G HA2 -0.216 3.775 3.960 0.052 0.000 0.252 190 G HA3 -0.216 3.775 3.960 0.052 0.000 0.252 190 G C 0.098 175.068 174.900 0.117 0.000 0.994 190 G CA 0.492 45.651 45.100 0.098 0.000 0.698 190 G HN 1.279 nan 8.290 nan 0.000 0.521 191 V N -3.474 116.528 119.914 0.147 0.000 2.711 191 V HA 0.474 4.625 4.120 0.052 0.000 0.335 191 V C 0.946 177.134 176.094 0.156 0.000 1.235 191 V CA 0.211 62.632 62.300 0.202 0.000 1.250 191 V CB 0.702 32.756 31.823 0.384 0.000 1.469 191 V HN -0.025 nan 8.190 nan 0.000 0.646 192 D N 2.147 122.603 120.400 0.094 0.000 2.178 192 D HA -0.039 4.632 4.640 0.052 0.000 0.202 192 D C 2.261 178.591 176.300 0.050 0.000 0.974 192 D CA 1.852 55.883 54.000 0.051 0.000 0.841 192 D CB 0.237 41.058 40.800 0.035 0.000 0.953 192 D HN 0.759 nan 8.370 nan 0.000 0.478 193 E N -0.001 120.247 120.200 0.081 0.000 2.077 193 E HA -0.171 4.210 4.350 0.052 0.000 0.193 193 E C 1.823 178.503 176.600 0.132 0.000 0.989 193 E CA 1.273 57.720 56.400 0.079 0.000 0.800 193 E CB -1.264 28.479 29.700 0.070 0.000 0.746 193 E HN 0.494 nan 8.360 nan 0.000 0.452 194 W N -0.429 120.842 121.300 -0.048 0.000 2.480 194 W HA 0.213 4.902 4.660 0.049 0.000 0.299 194 W C 1.626 178.091 176.519 -0.089 0.000 1.187 194 W CA 0.970 58.275 57.345 -0.066 0.000 1.347 194 W CB -0.056 29.376 29.460 -0.047 0.000 1.121 194 W HN 0.217 nan 8.180 nan 0.000 0.533 195 L N 0.719 121.814 121.223 -0.214 0.000 2.513 195 L HA 0.395 4.766 4.340 0.052 0.000 0.222 195 L C 1.242 177.959 176.870 -0.255 0.000 1.096 195 L CA 1.111 55.675 54.840 -0.461 0.000 0.857 195 L CB -0.790 40.958 42.059 -0.519 0.000 1.026 195 L HN 0.161 nan 8.230 nan 0.000 0.469 196 G N -0.356 108.368 108.800 -0.127 0.000 2.787 196 G HA2 0.007 3.998 3.960 0.052 0.000 0.685 196 G HA3 0.007 3.998 3.960 0.052 0.000 0.685 196 G C 0.036 174.906 174.900 -0.050 0.000 1.437 196 G CA -0.562 44.490 45.100 -0.080 0.000 0.872 196 G HN 0.576 nan 8.290 nan 0.000 0.566 197 A N 0.882 123.690 122.820 -0.020 0.000 2.492 197 A HA 0.528 4.879 4.320 0.052 0.000 0.254 197 A C 0.245 177.847 177.584 0.029 0.000 1.091 197 A CA 0.249 52.292 52.037 0.012 0.000 0.768 197 A CB 0.269 19.271 19.000 0.004 0.000 1.028 197 A HN 1.901 nan 8.150 nan 0.000 0.498 198 Y N 2.395 122.637 120.300 -0.096 0.000 2.480 198 Y HA 0.244 4.825 4.550 0.052 0.000 0.338 198 Y C 0.624 176.466 175.900 -0.096 0.000 1.220 198 Y CA 0.026 58.043 58.100 -0.137 0.000 1.430 198 Y CB 0.834 39.182 38.460 -0.187 0.000 1.311 198 Y HN 0.765 nan 8.280 nan 0.000 0.575 199 D N 1.639 121.611 120.400 -0.713 0.000 2.501 199 D HA 0.196 4.867 4.640 0.052 0.000 0.224 199 D C 1.324 177.193 176.300 -0.717 0.000 1.202 199 D CA 0.238 53.919 54.000 -0.531 0.000 0.829 199 D CB -0.223 40.411 40.800 -0.277 0.000 1.023 199 D HN 0.880 nan 8.370 nan 0.000 0.499 200 G N 1.123 109.008 108.800 -1.526 0.000 2.175 200 G HA2 -0.406 3.585 3.960 0.052 0.000 0.265 200 G HA3 -0.406 3.585 3.960 0.052 0.000 0.265 200 G C 0.329 174.971 174.900 -0.429 0.000 0.979 200 G CA 0.475 45.057 45.100 -0.863 0.000 0.663 200 G HN 0.667 nan 8.290 nan 0.000 0.533 201 K N 1.075 121.208 120.400 -0.446 0.000 2.484 201 K HA 0.389 4.740 4.320 0.052 0.000 0.280 201 K C 0.788 177.404 176.600 0.027 0.000 1.013 201 K CA 0.678 56.894 56.287 -0.119 0.000 1.029 201 K CB 0.339 32.793 32.500 -0.077 0.000 0.902 201 K HN 0.164 nan 8.250 nan 0.000 0.481 202 T N 3.834 118.406 114.554 0.030 0.000 2.909 202 T HA 0.118 4.498 4.350 0.052 0.000 0.289 202 T C -0.340 174.393 174.700 0.054 0.000 1.005 202 T CA 0.320 62.460 62.100 0.066 0.000 1.084 202 T CB -0.047 68.850 68.868 0.048 0.000 0.975 202 T HN 0.989 nan 8.240 nan 0.000 0.509 203 N N 2.874 121.614 118.700 0.067 0.000 2.688 203 N HA -0.174 4.597 4.740 0.052 0.000 0.258 203 N C -0.865 174.661 175.510 0.027 0.000 1.016 203 N CA -0.039 53.041 53.050 0.049 0.000 0.747 203 N CB -1.768 36.741 38.487 0.037 0.000 0.895 203 N HN 0.501 nan 8.380 nan 0.000 0.543 204 L N 0.746 121.983 121.223 0.024 0.000 2.326 204 L HA 0.437 4.808 4.340 0.052 0.000 0.278 204 L C 0.600 177.464 176.870 -0.009 0.000 1.092 204 L CA -0.161 54.675 54.840 -0.008 0.000 0.810 204 L CB 1.527 43.571 42.059 -0.025 0.000 1.153 204 L HN 0.206 nan 8.230 nan 0.000 0.439 205 T N 1.897 116.433 114.554 -0.030 0.000 2.879 205 T HA 0.624 5.005 4.350 0.052 0.000 0.290 205 T C -0.475 174.186 174.700 -0.066 0.000 0.993 205 T CA -0.552 61.534 62.100 -0.023 0.000 0.975 205 T CB 1.823 70.681 68.868 -0.016 0.000 0.981 205 T HN 0.654 nan 8.240 nan 0.000 0.439 206 A N 2.590 125.389 122.820 -0.036 0.000 2.292 206 A HA 0.814 5.164 4.320 0.052 0.000 0.319 206 A C -0.002 177.514 177.584 -0.113 0.000 1.206 206 A CA -0.589 51.369 52.037 -0.132 0.000 0.835 206 A CB 0.714 19.685 19.000 -0.049 0.000 1.164 206 A HN 0.705 nan 8.150 nan 0.000 0.505 207 S N 0.390 115.892 115.700 -0.330 0.000 2.532 207 S HA 0.750 5.251 4.470 0.052 0.000 0.301 207 S C -1.542 172.889 174.600 -0.281 0.000 1.083 207 S CA -0.229 57.886 58.200 -0.142 0.000 1.025 207 S CB 0.912 64.106 63.200 -0.010 0.000 1.056 207 S HN 0.507 nan 8.310 nan 0.000 0.494 208 Y N 0.666 121.021 120.300 0.091 0.000 2.354 208 Y HA 0.294 4.877 4.550 0.056 0.000 0.330 208 Y C 0.659 176.645 175.900 0.144 0.000 1.011 208 Y CA -0.985 57.161 58.100 0.076 0.000 1.099 208 Y CB 1.365 39.711 38.460 -0.190 0.000 1.179 208 Y HN 0.648 nan 8.280 nan 0.000 0.442 209 D N 3.072 123.644 120.400 0.287 0.000 2.201 209 D HA -0.011 4.660 4.640 0.052 0.000 0.209 209 D C -0.159 176.451 176.300 0.516 0.000 0.961 209 D CA 1.385 55.489 54.000 0.174 0.000 0.861 209 D CB 0.477 41.137 40.800 -0.233 0.000 0.997 209 D HN 0.550 nan 8.370 nan 0.000 0.486 210 W N -1.222 120.343 121.300 0.441 0.000 2.989 210 W HA 0.545 5.237 4.660 0.054 0.000 0.344 210 W C -1.914 174.828 176.519 0.371 0.000 1.233 210 W CA -0.899 56.637 57.345 0.318 0.000 1.187 210 W CB 0.362 29.860 29.460 0.062 0.000 1.443 210 W HN -0.380 nan 8.180 nan 0.000 0.573 211 V N 1.188 121.511 119.914 0.683 0.000 2.876 211 V HA 0.893 5.044 4.120 0.052 0.000 0.312 211 V C -0.409 175.992 176.094 0.511 0.000 1.085 211 V CA -0.566 62.112 62.300 0.631 0.000 0.945 211 V CB 1.522 33.814 31.823 0.782 0.000 1.017 211 V HN 0.915 nan 8.190 nan 0.000 0.428 212 A N 3.008 126.104 122.820 0.460 0.000 2.549 212 A HA 0.869 5.220 4.320 0.052 0.000 0.297 212 A C -2.120 175.571 177.584 0.177 0.000 1.061 212 A CA -0.508 51.655 52.037 0.209 0.000 0.690 212 A CB 1.812 20.910 19.000 0.165 0.000 1.287 212 A HN 1.138 nan 8.150 nan 0.000 0.402 213 Y N 1.289 121.498 120.300 -0.152 0.000 2.406 213 Y HA 0.620 5.199 4.550 0.049 0.000 0.340 213 Y C -1.585 174.183 175.900 -0.220 0.000 0.975 213 Y CA -0.999 56.899 58.100 -0.337 0.000 1.056 213 Y CB 1.979 40.067 38.460 -0.620 0.000 1.210 213 Y HN 0.627 nan 8.280 nan 0.000 0.448 214 D N 8.148 128.018 120.400 -0.884 0.000 2.696 214 D HA 0.243 4.914 4.640 0.052 0.000 0.251 214 D C -2.946 172.782 176.300 -0.953 0.000 1.188 214 D CA -1.377 52.217 54.000 -0.677 0.000 0.876 214 D CB 2.421 43.088 40.800 -0.222 0.000 1.334 214 D HN 0.300 nan 8.370 nan 0.000 0.540 215 P HA 0.167 nan 4.420 nan 0.000 0.269 215 P C -0.340 176.842 177.300 -0.196 0.000 1.263 215 P CA -0.026 62.832 63.100 -0.404 0.000 0.813 215 P CB 0.185 31.856 31.700 -0.049 0.000 0.868 216 I N 0.000 120.474 120.570 -0.160 0.000 2.984 216 I HA 0.000 4.201 4.170 0.052 0.000 0.288 216 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 216 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494