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 2x4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.042 3.960 0.137 0.000 0.244 1 G C 0.000 174.817 174.900 -0.139 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N -0.715 114.862 115.700 -0.205 0.000 2.632 2 S HA 0.794 5.346 4.470 0.137 0.000 0.267 2 S C -0.313 174.005 174.600 -0.470 0.000 1.276 2 S CA -0.448 57.640 58.200 -0.186 0.000 0.998 2 S CB 1.233 64.380 63.200 -0.088 0.000 0.953 2 S HN 0.749 nan 8.310 nan 0.000 0.547 3 H N -0.410 118.642 119.070 -0.031 0.000 2.949 3 H HA 0.706 5.343 4.556 0.137 0.000 0.356 3 H C -0.774 174.542 175.328 -0.021 0.000 1.212 3 H CA -0.618 55.397 56.048 -0.055 0.000 1.136 3 H CB 1.938 31.593 29.762 -0.177 0.000 1.869 3 H HN 0.905 nan 8.280 nan 0.000 0.556 4 S N 0.705 116.504 115.700 0.164 0.000 2.556 4 S HA 0.584 5.136 4.470 0.137 0.000 0.271 4 S C -0.802 173.916 174.600 0.197 0.000 1.135 4 S CA -0.955 57.349 58.200 0.173 0.000 0.858 4 S CB 2.698 66.024 63.200 0.209 0.000 1.114 4 S HN 0.604 nan 8.310 nan 0.000 0.468 5 M N 2.051 121.781 119.600 0.216 0.000 2.321 5 M HA 0.641 5.203 4.480 0.137 0.000 0.315 5 M C -1.458 175.011 176.300 0.281 0.000 1.052 5 M CA -0.344 55.111 55.300 0.259 0.000 0.936 5 M CB 1.629 34.396 32.600 0.279 0.000 1.639 5 M HN 0.912 nan 8.290 nan 0.000 0.433 6 R N 3.049 123.705 120.500 0.259 0.000 2.604 6 R HA 0.496 4.918 4.340 0.137 0.000 0.281 6 R C -2.108 174.226 176.300 0.057 0.000 1.020 6 R CA -0.647 55.594 56.100 0.235 0.000 0.899 6 R CB 2.231 32.732 30.300 0.334 0.000 1.205 6 R HN 0.615 nan 8.270 nan 0.000 0.450 7 Y N 1.645 121.946 120.300 0.001 0.000 2.393 7 Y HA 0.480 5.111 4.550 0.135 0.000 0.341 7 Y C -0.526 175.092 175.900 -0.471 0.000 0.988 7 Y CA -0.562 57.409 58.100 -0.216 0.000 1.078 7 Y CB 1.460 39.667 38.460 -0.421 0.000 1.203 7 Y HN 0.394 nan 8.280 nan 0.000 0.453 8 F N 3.531 123.252 119.950 -0.383 0.000 2.507 8 F HA 0.598 5.206 4.527 0.135 0.000 0.325 8 F C -1.081 174.347 175.800 -0.620 0.000 1.116 8 F CA -0.944 56.884 58.000 -0.287 0.000 0.930 8 F CB 1.227 40.178 39.000 -0.082 0.000 1.146 8 F HN 0.234 nan 8.300 nan 0.000 0.447 9 F N 0.795 120.768 119.950 0.038 0.000 2.529 9 F HA 0.577 5.183 4.527 0.133 0.000 0.320 9 F C -0.178 175.517 175.800 -0.176 0.000 1.118 9 F CA -0.814 57.089 58.000 -0.162 0.000 0.915 9 F CB 2.368 41.288 39.000 -0.133 0.000 1.161 9 F HN 0.214 nan 8.300 nan 0.000 0.445 10 T N 1.418 115.897 114.554 -0.125 0.000 2.841 10 T HA 0.496 4.928 4.350 0.137 0.000 0.285 10 T C -0.934 173.737 174.700 -0.049 0.000 0.991 10 T CA -0.836 61.230 62.100 -0.057 0.000 0.966 10 T CB 1.632 70.474 68.868 -0.043 0.000 0.962 10 T HN 0.547 nan 8.240 nan 0.000 0.438 11 S N 2.643 118.397 115.700 0.090 0.000 2.561 11 S HA 0.717 5.269 4.470 0.137 0.000 0.303 11 S C -1.121 173.588 174.600 0.180 0.000 1.110 11 S CA -0.537 57.797 58.200 0.225 0.000 1.034 11 S CB 0.763 64.184 63.200 0.368 0.000 1.010 11 S HN 0.469 nan 8.310 nan 0.000 0.482 12 V N 4.749 124.759 119.914 0.160 0.000 2.482 12 V HA 0.491 4.693 4.120 0.137 0.000 0.295 12 V C 0.327 176.495 176.094 0.123 0.000 1.026 12 V CA -0.839 61.533 62.300 0.120 0.000 0.856 12 V CB 1.437 33.301 31.823 0.069 0.000 1.001 12 V HN 1.031 nan 8.190 nan 0.000 0.424 13 S N 5.062 120.843 115.700 0.135 0.000 2.572 13 S HA 0.449 5.001 4.470 0.137 0.000 0.279 13 S C 0.118 174.766 174.600 0.079 0.000 1.341 13 S CA -0.414 57.858 58.200 0.120 0.000 1.043 13 S CB 0.593 63.886 63.200 0.155 0.000 0.887 13 S HN 0.727 nan 8.310 nan 0.000 0.516 14 R N 1.694 122.234 120.500 0.067 0.000 2.653 14 R HA 0.285 4.708 4.340 0.137 0.000 0.269 14 R C -3.002 173.322 176.300 0.040 0.000 1.603 14 R CA -1.635 54.491 56.100 0.043 0.000 1.671 14 R CB 0.924 31.248 30.300 0.040 0.000 1.300 14 R HN 0.480 nan 8.270 nan 0.000 0.668 15 P HA -0.048 nan 4.420 nan 0.000 0.261 15 P C 0.940 178.257 177.300 0.028 0.000 1.183 15 P CA 1.278 64.402 63.100 0.040 0.000 0.761 15 P CB 0.793 32.519 31.700 0.044 0.000 0.785 16 G N 3.778 112.593 108.800 0.026 0.000 2.284 16 G HA2 -0.324 3.718 3.960 0.137 0.000 0.247 16 G HA3 -0.324 3.718 3.960 0.137 0.000 0.247 16 G C 0.674 175.585 174.900 0.018 0.000 1.012 16 G CA -0.231 44.881 45.100 0.020 0.000 0.618 16 G HN 0.569 nan 8.290 nan 0.000 0.521 17 R N 0.909 121.421 120.500 0.020 0.000 2.831 17 R HA 0.503 4.925 4.340 0.137 0.000 0.337 17 R C 1.223 177.536 176.300 0.023 0.000 1.200 17 R CA 0.446 56.557 56.100 0.018 0.000 1.088 17 R CB 0.225 30.533 30.300 0.014 0.000 1.397 17 R HN 1.458 nan 8.270 nan 0.000 0.581 18 G N 1.070 109.885 108.800 0.026 0.000 2.615 18 G HA2 -0.233 3.809 3.960 0.137 0.000 0.218 18 G HA3 -0.233 3.809 3.960 0.137 0.000 0.218 18 G C -0.613 174.311 174.900 0.040 0.000 1.339 18 G CA -0.881 44.237 45.100 0.030 0.000 0.884 18 G HN 0.228 nan 8.290 nan 0.000 0.559 19 E N 1.243 121.470 120.200 0.045 0.000 2.422 19 E HA 0.289 4.721 4.350 0.137 0.000 0.260 19 E C -2.018 174.628 176.600 0.076 0.000 1.108 19 E CA -0.785 55.650 56.400 0.059 0.000 0.943 19 E CB 0.004 29.743 29.700 0.064 0.000 0.961 19 E HN 0.271 nan 8.360 nan 0.000 0.443 20 P HA 0.078 nan 4.420 nan 0.000 0.271 20 P C -0.171 177.220 177.300 0.152 0.000 1.216 20 P CA -0.138 63.035 63.100 0.122 0.000 0.771 20 P CB 0.441 32.227 31.700 0.144 0.000 0.864 21 R N 2.984 123.567 120.500 0.138 0.000 2.537 21 R HA 0.362 4.784 4.340 0.137 0.000 0.280 21 R C -1.309 175.139 176.300 0.247 0.000 1.058 21 R CA 0.283 56.471 56.100 0.147 0.000 1.057 21 R CB -0.542 29.806 30.300 0.080 0.000 0.973 21 R HN 0.405 nan 8.270 nan 0.000 0.438 22 F N 5.748 125.761 119.950 0.106 0.000 2.562 22 F HA 0.533 5.140 4.527 0.134 0.000 0.319 22 F C -1.399 174.506 175.800 0.175 0.000 1.154 22 F CA -0.899 57.190 58.000 0.148 0.000 0.931 22 F CB 1.096 40.220 39.000 0.207 0.000 1.198 22 F HN 0.409 nan 8.300 nan 0.000 0.444 23 I N 5.542 125.806 120.570 -0.511 0.000 2.498 23 I HA 0.736 4.988 4.170 0.137 0.000 0.290 23 I C -0.756 175.027 176.117 -0.557 0.000 1.032 23 I CA -0.926 60.148 61.300 -0.376 0.000 1.073 23 I CB 1.988 39.870 38.000 -0.197 0.000 1.251 23 I HN 0.745 nan 8.210 nan 0.000 0.426 24 A N 6.097 128.712 122.820 -0.343 0.000 2.355 24 A HA 0.904 5.306 4.320 0.137 0.000 0.317 24 A C -0.840 176.584 177.584 -0.266 0.000 1.094 24 A CA -0.582 51.225 52.037 -0.384 0.000 0.764 24 A CB 1.703 20.598 19.000 -0.175 0.000 1.230 24 A HN 0.615 nan 8.150 nan 0.000 0.448 25 V N -0.470 119.255 119.914 -0.314 0.000 2.841 25 V HA 0.977 5.180 4.120 0.137 0.000 0.310 25 V C -0.003 175.959 176.094 -0.220 0.000 1.090 25 V CA -0.105 62.038 62.300 -0.262 0.000 0.930 25 V CB 1.465 33.139 31.823 -0.248 0.000 1.014 25 V HN 1.514 nan 8.190 nan 0.000 0.425 26 G N 2.182 110.715 108.800 -0.444 0.000 2.513 26 G HA2 0.722 4.764 3.960 0.137 0.000 0.317 26 G HA3 0.722 4.764 3.960 0.137 0.000 0.317 26 G C -1.933 172.663 174.900 -0.507 0.000 1.277 26 G CA -0.704 44.030 45.100 -0.611 0.000 0.955 26 G HN 0.709 nan 8.290 nan 0.000 0.484 27 Y N 0.428 120.777 120.300 0.082 0.000 2.462 27 Y HA 0.503 5.135 4.550 0.137 0.000 0.346 27 Y C -0.079 176.083 175.900 0.436 0.000 0.976 27 Y CA -0.857 57.447 58.100 0.340 0.000 1.044 27 Y CB 2.924 41.526 38.460 0.237 0.000 1.230 27 Y HN 0.352 nan 8.280 nan 0.000 0.455 28 V N 4.347 124.595 119.914 0.557 0.000 2.347 28 V HA 0.258 4.460 4.120 0.137 0.000 0.280 28 V C -0.206 176.103 176.094 0.358 0.000 1.021 28 V CA -0.630 61.861 62.300 0.318 0.000 0.847 28 V CB 0.721 32.597 31.823 0.088 0.000 0.990 28 V HN 0.978 nan 8.190 nan 0.000 0.444 29 D N 3.414 123.992 120.400 0.298 0.000 3.771 29 D HA -0.238 4.485 4.640 0.137 0.000 0.145 29 D C 0.559 177.022 176.300 0.271 0.000 0.892 29 D CA 1.780 55.932 54.000 0.253 0.000 1.080 29 D CB -0.337 40.639 40.800 0.292 0.000 0.498 29 D HN 0.699 nan 8.370 nan 0.000 0.499 30 D N 0.639 121.222 120.400 0.304 0.000 2.427 30 D HA 0.146 4.868 4.640 0.137 0.000 0.224 30 D C -0.299 176.409 176.300 0.680 0.000 1.157 30 D CA 0.412 54.617 54.000 0.342 0.000 0.828 30 D CB 0.212 41.065 40.800 0.089 0.000 0.974 30 D HN 0.045 nan 8.370 nan 0.000 0.498 31 T N 0.999 115.960 114.554 0.679 0.000 2.791 31 T HA 0.157 4.589 4.350 0.137 0.000 0.288 31 T C 0.027 175.015 174.700 0.479 0.000 0.999 31 T CA -0.536 61.906 62.100 0.571 0.000 0.952 31 T CB 2.355 71.520 68.868 0.495 0.000 0.938 31 T HN -0.022 nan 8.240 nan 0.000 0.444 32 Q N 2.667 122.582 119.800 0.190 0.000 2.332 32 Q HA 0.255 4.678 4.340 0.137 0.000 0.263 32 Q C -0.137 175.840 176.000 -0.038 0.000 0.979 32 Q CA -0.048 55.583 55.803 -0.285 0.000 0.885 32 Q CB 0.327 28.730 28.738 -0.558 0.000 1.218 32 Q HN 0.820 nan 8.270 nan 0.000 0.405 33 F N 2.464 122.250 119.950 -0.273 0.000 2.834 33 F HA 0.314 4.923 4.527 0.137 0.000 0.332 33 F C -0.566 175.100 175.800 -0.222 0.000 1.056 33 F CA -0.315 57.476 58.000 -0.348 0.000 1.178 33 F CB 0.302 38.998 39.000 -0.507 0.000 1.037 33 F HN 0.203 nan 8.300 nan 0.000 0.580 34 V N 0.382 119.860 119.914 -0.727 0.000 3.159 34 V HA 0.864 5.066 4.120 0.137 0.000 0.308 34 V C -0.889 175.027 176.094 -0.297 0.000 1.190 34 V CA -1.155 60.919 62.300 -0.375 0.000 1.037 34 V CB 1.932 33.589 31.823 -0.276 0.000 1.060 34 V HN 0.608 nan 8.190 nan 0.000 0.437 35 R N 1.470 121.893 120.500 -0.129 0.000 2.739 35 R HA 0.859 5.281 4.340 0.137 0.000 0.271 35 R C -2.198 174.137 176.300 0.059 0.000 1.010 35 R CA -0.675 55.367 56.100 -0.096 0.000 0.897 35 R CB 2.136 32.350 30.300 -0.144 0.000 1.236 35 R HN 0.987 nan 8.270 nan 0.000 0.466 36 F N 1.415 121.311 119.950 -0.090 0.000 2.574 36 F HA 0.452 5.060 4.527 0.135 0.000 0.313 36 F C -1.783 173.994 175.800 -0.038 0.000 1.130 36 F CA -0.617 57.372 58.000 -0.018 0.000 0.936 36 F CB 2.387 41.434 39.000 0.077 0.000 1.219 36 F HN 0.710 nan 8.300 nan 0.000 0.445 37 D N 2.879 122.873 120.400 -0.677 0.000 2.593 37 D HA 0.191 4.913 4.640 0.137 0.000 0.251 37 D C 0.629 176.557 176.300 -0.621 0.000 1.140 37 D CA 0.009 53.745 54.000 -0.440 0.000 0.855 37 D CB 2.206 42.846 40.800 -0.265 0.000 1.267 37 D HN 0.565 nan 8.370 nan 0.000 0.532 38 S N 2.616 118.182 115.700 -0.223 0.000 2.440 38 S HA -0.179 4.373 4.470 0.137 0.000 0.238 38 S C 0.965 175.521 174.600 -0.073 0.000 1.010 38 S CA 0.965 59.151 58.200 -0.025 0.000 0.972 38 S CB 0.087 63.451 63.200 0.273 0.000 0.774 38 S HN 0.400 nan 8.310 nan 0.000 0.501 39 D N 1.893 122.237 120.400 -0.093 0.000 2.333 39 D HA 0.422 5.145 4.640 0.137 0.000 0.208 39 D C 0.994 177.234 176.300 -0.101 0.000 0.984 39 D CA 0.675 54.634 54.000 -0.068 0.000 0.873 39 D CB -0.090 40.683 40.800 -0.045 0.000 0.935 39 D HN 0.603 nan 8.370 nan 0.000 0.521 40 A N 0.313 123.033 122.820 -0.167 0.000 2.327 40 A HA 0.528 4.930 4.320 0.137 0.000 0.255 40 A C 1.474 178.978 177.584 -0.133 0.000 1.099 40 A CA 0.380 52.323 52.037 -0.158 0.000 0.801 40 A CB 0.490 19.367 19.000 -0.204 0.000 1.062 40 A HN 0.124 nan 8.150 nan 0.000 0.496 41 A N 0.010 122.769 122.820 -0.102 0.000 1.970 41 A HA 0.055 4.457 4.320 0.137 0.000 0.216 41 A C 2.375 179.921 177.584 -0.063 0.000 1.170 41 A CA 1.857 53.852 52.037 -0.070 0.000 0.645 41 A CB -1.030 17.936 19.000 -0.056 0.000 0.816 41 A HN 1.605 nan 8.150 nan 0.000 0.447 42 S N -1.483 114.167 115.700 -0.083 0.000 2.383 42 S HA -0.191 4.361 4.470 0.137 0.000 0.227 42 S C 0.950 175.545 174.600 -0.010 0.000 1.026 42 S CA 1.305 59.473 58.200 -0.054 0.000 0.981 42 S CB -0.315 62.839 63.200 -0.075 0.000 0.818 42 S HN 0.519 nan 8.310 nan 0.000 0.472 43 Q N 0.162 119.940 119.800 -0.038 0.000 2.481 43 Q HA -0.118 4.304 4.340 0.137 0.000 0.272 43 Q C -0.760 175.437 176.000 0.328 0.000 1.157 43 Q CA 0.963 56.834 55.803 0.113 0.000 0.935 43 Q CB -1.275 27.545 28.738 0.138 0.000 1.338 43 Q HN 0.621 nan 8.270 nan 0.000 0.494 44 R N -0.299 120.339 120.500 0.229 0.000 2.807 44 R HA 0.528 4.950 4.340 0.137 0.000 0.276 44 R C 0.265 176.795 176.300 0.382 0.000 0.979 44 R CA -1.369 54.899 56.100 0.281 0.000 0.928 44 R CB 0.712 31.076 30.300 0.106 0.000 1.191 44 R HN 0.161 nan 8.270 nan 0.000 0.471 45 M N 1.743 121.579 119.600 0.393 0.000 2.252 45 M HA 0.057 4.619 4.480 0.137 0.000 0.348 45 M C -0.444 175.964 176.300 0.180 0.000 1.334 45 M CA 1.202 56.721 55.300 0.364 0.000 1.071 45 M CB 0.238 33.066 32.600 0.380 0.000 1.763 45 M HN 0.365 nan 8.290 nan 0.000 0.452 46 E N 6.404 126.625 120.200 0.035 0.000 2.256 46 E HA 0.539 4.971 4.350 0.137 0.000 0.267 46 E C -2.570 173.878 176.600 -0.254 0.000 0.892 46 E CA -2.168 54.068 56.400 -0.274 0.000 0.775 46 E CB 1.434 31.008 29.700 -0.210 0.000 1.207 46 E HN 0.447 nan 8.360 nan 0.000 0.420 47 P HA 0.185 nan 4.420 nan 0.000 0.279 47 P C -0.220 176.977 177.300 -0.171 0.000 1.239 47 P CA -0.380 62.623 63.100 -0.163 0.000 0.789 47 P CB 0.958 32.528 31.700 -0.216 0.000 0.933 48 R N 0.764 121.166 120.500 -0.164 0.000 2.566 48 R HA 0.532 4.954 4.340 0.137 0.000 0.388 48 R C -0.181 175.992 176.300 -0.211 0.000 0.989 48 R CA -0.358 55.631 56.100 -0.185 0.000 1.164 48 R CB 0.532 30.714 30.300 -0.197 0.000 1.459 48 R HN 0.578 nan 8.270 nan 0.000 0.553 49 A N 0.405 123.038 122.820 -0.312 0.000 2.486 49 A HA 0.627 5.030 4.320 0.137 0.000 0.300 49 A C -2.325 174.963 177.584 -0.494 0.000 1.048 49 A CA -1.212 50.537 52.037 -0.481 0.000 0.696 49 A CB 1.939 20.377 19.000 -0.936 0.000 1.278 49 A HN -0.176 nan 8.150 nan 0.000 0.405 50 P HA -0.108 nan 4.420 nan 0.000 0.218 50 P C 1.239 178.494 177.300 -0.075 0.000 1.149 50 P CA 1.379 64.404 63.100 -0.126 0.000 0.817 50 P CB -0.039 31.663 31.700 0.003 0.000 0.785 51 W N -1.633 119.686 121.300 0.033 0.000 2.937 51 W HA 0.212 4.953 4.660 0.136 0.000 0.245 51 W C 0.893 177.431 176.519 0.032 0.000 1.306 51 W CA -0.103 57.257 57.345 0.025 0.000 1.470 51 W CB -0.972 28.489 29.460 0.001 0.000 1.132 51 W HN -0.076 nan 8.180 nan 0.000 0.675 52 I N 1.104 121.537 120.570 -0.229 0.000 4.070 52 I HA 0.061 4.313 4.170 0.137 0.000 0.328 52 I C 2.135 178.342 176.117 0.151 0.000 1.298 52 I CA 0.551 61.789 61.300 -0.102 0.000 1.173 52 I CB -0.139 37.680 38.000 -0.302 0.000 1.051 52 I HN -0.187 nan 8.210 nan 0.000 0.409 53 E N 0.138 120.402 120.200 0.107 0.000 2.160 53 E HA -0.190 4.242 4.350 0.137 0.000 0.195 53 E C 0.855 177.595 176.600 0.234 0.000 0.991 53 E CA 0.790 57.289 56.400 0.165 0.000 0.810 53 E CB 0.086 29.800 29.700 0.024 0.000 0.742 53 E HN 0.411 nan 8.360 nan 0.000 0.466 54 Q N 0.128 120.036 119.800 0.180 0.000 2.217 54 Q HA 0.021 4.443 4.340 0.137 0.000 0.226 54 Q C 0.784 176.884 176.000 0.166 0.000 0.875 54 Q CA 0.189 56.092 55.803 0.165 0.000 0.974 54 Q CB 0.973 29.781 28.738 0.116 0.000 1.079 54 Q HN 0.162 nan 8.270 nan 0.000 0.463 55 E N 0.967 121.276 120.200 0.181 0.000 2.072 55 E HA 0.016 4.448 4.350 0.137 0.000 0.191 55 E C 0.441 177.112 176.600 0.118 0.000 0.985 55 E CA 1.148 57.549 56.400 0.002 0.000 0.801 55 E CB 0.135 29.517 29.700 -0.531 0.000 0.750 55 E HN 0.460 nan 8.360 nan 0.000 0.452 56 G N -1.331 107.636 108.800 0.278 0.000 2.539 56 G HA2 -0.123 3.919 3.960 0.137 0.000 0.686 56 G HA3 -0.123 3.919 3.960 0.137 0.000 0.686 56 G C -2.042 173.078 174.900 0.367 0.000 1.258 56 G CA -0.414 44.854 45.100 0.280 0.000 0.846 56 G HN -0.036 nan 8.290 nan 0.000 0.647 57 P HA -0.149 nan 4.420 nan 0.000 0.216 57 P C 1.367 178.808 177.300 0.236 0.000 1.150 57 P CA 1.646 64.917 63.100 0.285 0.000 0.843 57 P CB 0.158 31.967 31.700 0.182 0.000 0.787 58 E N -0.550 119.759 120.200 0.182 0.000 2.051 58 E HA -0.214 4.218 4.350 0.137 0.000 0.192 58 E C 2.142 178.803 176.600 0.102 0.000 0.991 58 E CA 1.112 57.591 56.400 0.132 0.000 0.799 58 E CB -0.733 29.043 29.700 0.126 0.000 0.748 58 E HN 0.208 nan 8.360 nan 0.000 0.449 59 Y N -0.272 120.011 120.300 -0.028 0.000 2.070 59 Y HA -0.269 4.363 4.550 0.137 0.000 0.280 59 Y C 2.153 177.912 175.900 -0.234 0.000 1.148 59 Y CA 2.529 60.506 58.100 -0.205 0.000 1.125 59 Y CB -0.796 37.438 38.460 -0.376 0.000 0.975 59 Y HN 0.077 nan 8.280 nan 0.000 0.492 60 W N 0.668 122.106 121.300 0.231 0.000 2.358 60 W HA -0.169 4.573 4.660 0.136 0.000 0.303 60 W C 2.200 178.726 176.519 0.011 0.000 1.208 60 W CA 0.975 58.395 57.345 0.125 0.000 1.274 60 W CB -0.448 29.115 29.460 0.172 0.000 1.138 60 W HN 0.075 nan 8.180 nan 0.000 0.515 61 D N -0.392 120.145 120.400 0.227 0.000 2.104 61 D HA -0.151 4.571 4.640 0.137 0.000 0.194 61 D C 2.376 178.689 176.300 0.022 0.000 0.994 61 D CA 1.889 55.960 54.000 0.118 0.000 0.830 61 D CB -1.163 39.696 40.800 0.098 0.000 0.959 61 D HN 0.200 nan 8.370 nan 0.000 0.452 62 G N 0.901 109.669 108.800 -0.054 0.000 2.421 62 G HA2 -0.245 3.797 3.960 0.137 0.000 0.216 62 G HA3 -0.245 3.797 3.960 0.137 0.000 0.216 62 G C 1.515 176.304 174.900 -0.185 0.000 1.171 62 G CA 0.558 45.579 45.100 -0.131 0.000 0.775 62 G HN 0.150 nan 8.290 nan 0.000 0.543 63 E N 0.454 120.485 120.200 -0.281 0.000 2.106 63 E HA -0.075 4.357 4.350 0.137 0.000 0.192 63 E C 2.761 179.303 176.600 -0.097 0.000 0.984 63 E CA 1.216 57.463 56.400 -0.255 0.000 0.806 63 E CB -0.813 28.679 29.700 -0.348 0.000 0.750 63 E HN 0.327 nan 8.360 nan 0.000 0.458 64 T N 1.246 115.801 114.554 0.003 0.000 2.708 64 T HA -0.151 4.281 4.350 0.137 0.000 0.266 64 T C 1.935 176.603 174.700 -0.053 0.000 1.037 64 T CA 1.204 63.320 62.100 0.026 0.000 1.146 64 T CB -0.067 68.868 68.868 0.111 0.000 0.865 64 T HN 0.122 nan 8.240 nan 0.000 0.435 65 R N 1.000 121.475 120.500 -0.042 0.000 2.080 65 R HA -0.102 4.320 4.340 0.137 0.000 0.236 65 R C 2.436 178.691 176.300 -0.075 0.000 1.137 65 R CA 1.604 57.673 56.100 -0.052 0.000 0.943 65 R CB -0.120 30.156 30.300 -0.041 0.000 0.846 65 R HN 0.348 nan 8.270 nan 0.000 0.431 66 K N -0.286 120.063 120.400 -0.085 0.000 2.057 66 K HA -0.105 4.297 4.320 0.137 0.000 0.207 66 K C 1.988 178.566 176.600 -0.036 0.000 1.049 66 K CA 1.262 57.516 56.287 -0.055 0.000 0.931 66 K CB -0.260 32.187 32.500 -0.089 0.000 0.714 66 K HN 0.068 nan 8.250 nan 0.000 0.440 67 V N 1.777 121.598 119.914 -0.155 0.000 2.626 67 V HA -0.218 3.984 4.120 0.137 0.000 0.252 67 V C 1.759 177.680 176.094 -0.288 0.000 1.067 67 V CA 1.679 63.854 62.300 -0.209 0.000 1.081 67 V CB -0.207 31.451 31.823 -0.275 0.000 0.686 67 V HN 0.253 nan 8.190 nan 0.000 0.468 68 K N -0.080 120.137 120.400 -0.306 0.000 2.097 68 K HA -0.044 4.358 4.320 0.137 0.000 0.205 68 K C 2.245 178.733 176.600 -0.187 0.000 1.050 68 K CA 1.299 57.419 56.287 -0.278 0.000 0.938 68 K CB -0.348 32.056 32.500 -0.161 0.000 0.718 68 K HN 0.545 nan 8.250 nan 0.000 0.442 69 A N 0.982 123.740 122.820 -0.103 0.000 1.902 69 A HA -0.194 4.208 4.320 0.137 0.000 0.217 69 A C 1.692 179.214 177.584 -0.103 0.000 1.181 69 A CA 1.537 53.522 52.037 -0.087 0.000 0.623 69 A CB -0.719 18.246 19.000 -0.058 0.000 0.818 69 A HN 0.263 nan 8.150 nan 0.000 0.443 70 H N -0.652 118.304 119.070 -0.190 0.000 2.319 70 H HA -0.100 4.537 4.556 0.136 0.000 0.299 70 H C 2.650 177.783 175.328 -0.324 0.000 1.092 70 H CA 1.785 57.744 56.048 -0.148 0.000 1.302 70 H CB -0.256 29.464 29.762 -0.070 0.000 1.373 70 H HN 0.505 nan 8.280 nan 0.000 0.497 71 S N -0.282 115.028 115.700 -0.651 0.000 2.370 71 S HA -0.261 4.291 4.470 0.137 0.000 0.226 71 S C 2.164 176.492 174.600 -0.453 0.000 1.033 71 S CA 1.766 59.246 58.200 -1.200 0.000 1.011 71 S CB -0.166 62.465 63.200 -0.948 0.000 0.852 71 S HN 0.592 nan 8.310 nan 0.000 0.457 72 Q N -0.250 119.395 119.800 -0.259 0.000 2.046 72 Q HA -0.110 4.312 4.340 0.137 0.000 0.200 72 Q C 2.038 177.974 176.000 -0.108 0.000 0.975 72 Q CA 2.003 57.721 55.803 -0.140 0.000 0.836 72 Q CB -0.566 28.106 28.738 -0.111 0.000 0.896 72 Q HN 0.546 nan 8.270 nan 0.000 0.428 73 T N 0.505 114.982 114.554 -0.128 0.000 2.699 73 T HA -0.190 4.242 4.350 0.137 0.000 0.268 73 T C 1.508 176.136 174.700 -0.120 0.000 1.036 73 T CA 1.479 63.496 62.100 -0.139 0.000 1.147 73 T CB -0.377 68.364 68.868 -0.210 0.000 0.862 73 T HN 0.443 nan 8.240 nan 0.000 0.446 74 H N 0.401 119.435 119.070 -0.061 0.000 2.389 74 H HA 0.056 4.692 4.556 0.133 0.000 0.299 74 H C 2.661 178.011 175.328 0.036 0.000 1.081 74 H CA 1.257 57.335 56.048 0.049 0.000 1.345 74 H CB -0.067 29.777 29.762 0.137 0.000 1.393 74 H HN 0.249 nan 8.280 nan 0.000 0.520 75 R N 0.879 121.428 120.500 0.081 0.000 2.091 75 R HA -0.116 4.306 4.340 0.137 0.000 0.238 75 R C 2.253 178.567 176.300 0.023 0.000 1.136 75 R CA 1.394 57.527 56.100 0.055 0.000 0.959 75 R CB -0.114 30.194 30.300 0.013 0.000 0.856 75 R HN 0.040 nan 8.270 nan 0.000 0.437 76 V N 1.292 121.197 119.914 -0.016 0.000 2.358 76 V HA -0.217 3.985 4.120 0.137 0.000 0.246 76 V C 1.684 177.735 176.094 -0.071 0.000 1.047 76 V CA 1.975 64.246 62.300 -0.047 0.000 1.035 76 V CB -0.521 31.264 31.823 -0.064 0.000 0.658 76 V HN 0.346 nan 8.190 nan 0.000 0.452 77 D N 0.323 120.688 120.400 -0.058 0.000 2.133 77 D HA -0.179 4.543 4.640 0.137 0.000 0.195 77 D C 2.128 178.368 176.300 -0.101 0.000 0.997 77 D CA 1.307 55.256 54.000 -0.085 0.000 0.840 77 D CB -0.348 40.458 40.800 0.009 0.000 0.947 77 D HN 0.334 nan 8.370 nan 0.000 0.452 78 L N 0.292 121.517 121.223 0.003 0.000 2.079 78 L HA -0.137 4.285 4.340 0.137 0.000 0.210 78 L C 2.511 179.352 176.870 -0.049 0.000 1.081 78 L CA 1.519 56.378 54.840 0.032 0.000 0.752 78 L CB -0.586 41.542 42.059 0.115 0.000 0.896 78 L HN 0.118 nan 8.230 nan 0.000 0.433 79 G N -1.358 107.400 108.800 -0.070 0.000 2.394 79 G HA2 -0.187 3.855 3.960 0.137 0.000 0.215 79 G HA3 -0.187 3.855 3.960 0.137 0.000 0.215 79 G C 1.559 176.339 174.900 -0.199 0.000 1.165 79 G CA 1.045 46.087 45.100 -0.096 0.000 0.784 79 G HN 0.277 nan 8.290 nan 0.000 0.535 80 T N 1.541 115.920 114.554 -0.291 0.000 2.708 80 T HA -0.045 4.387 4.350 0.137 0.000 0.266 80 T C 2.429 176.661 174.700 -0.779 0.000 1.037 80 T CA 0.920 62.698 62.100 -0.536 0.000 1.146 80 T CB -0.226 68.302 68.868 -0.566 0.000 0.865 80 T HN 0.130 nan 8.240 nan 0.000 0.435 81 L N 0.527 121.381 121.223 -0.616 0.000 2.083 81 L HA -0.041 4.381 4.340 0.137 0.000 0.209 81 L C 2.835 179.560 176.870 -0.243 0.000 1.083 81 L CA 1.217 55.707 54.840 -0.583 0.000 0.752 81 L CB -0.471 41.000 42.059 -0.979 0.000 0.899 81 L HN 0.162 nan 8.230 nan 0.000 0.433 82 R N 0.282 120.669 120.500 -0.189 0.000 2.105 82 R HA -0.157 4.266 4.340 0.137 0.000 0.239 82 R C 2.200 178.479 176.300 -0.034 0.000 1.135 82 R CA 1.579 57.636 56.100 -0.070 0.000 0.967 82 R CB -0.460 29.806 30.300 -0.056 0.000 0.861 82 R HN 0.379 nan 8.270 nan 0.000 0.442 83 G N -0.404 108.320 108.800 -0.128 0.000 2.404 83 G HA2 -0.242 3.800 3.960 0.137 0.000 0.215 83 G HA3 -0.242 3.800 3.960 0.137 0.000 0.215 83 G C 0.894 175.791 174.900 -0.005 0.000 1.174 83 G CA 0.463 45.510 45.100 -0.088 0.000 0.780 83 G HN 0.283 nan 8.290 nan 0.000 0.537 84 Y N -0.021 120.183 120.300 -0.158 0.000 2.207 84 Y HA -0.064 4.563 4.550 0.128 0.000 0.287 84 Y C 2.084 177.774 175.900 -0.350 0.000 1.156 84 Y CA 0.235 58.152 58.100 -0.306 0.000 1.182 84 Y CB -0.792 37.376 38.460 -0.487 0.000 0.979 84 Y HN 0.352 nan 8.280 nan 0.000 0.521 85 Y N -0.605 119.769 120.300 0.123 0.000 2.468 85 Y HA 0.135 4.760 4.550 0.125 0.000 0.268 85 Y C 0.819 176.757 175.900 0.063 0.000 1.177 85 Y CA -0.296 57.864 58.100 0.100 0.000 1.265 85 Y CB -0.313 38.226 38.460 0.132 0.000 1.103 85 Y HN 0.020 nan 8.280 nan 0.000 0.522 86 N N 2.055 120.838 118.700 0.138 0.000 2.686 86 N HA -0.242 4.580 4.740 0.137 0.000 0.261 86 N C -0.897 174.676 175.510 0.105 0.000 1.001 86 N CA 0.558 53.664 53.050 0.093 0.000 0.764 86 N CB -0.679 37.852 38.487 0.074 0.000 0.898 86 N HN 0.492 nan 8.380 nan 0.000 0.544 87 Q N -0.330 119.532 119.800 0.102 0.000 2.205 87 Q HA 0.462 4.884 4.340 0.137 0.000 0.249 87 Q C 0.336 176.391 176.000 0.092 0.000 0.948 87 Q CA -0.624 55.240 55.803 0.101 0.000 0.895 87 Q CB 1.104 29.877 28.738 0.059 0.000 1.249 87 Q HN 0.529 nan 8.270 nan 0.000 0.458 88 S N -0.184 115.584 115.700 0.113 0.000 2.579 88 S HA -0.013 4.539 4.470 0.137 0.000 0.275 88 S C 0.652 175.318 174.600 0.110 0.000 1.345 88 S CA -0.366 57.890 58.200 0.094 0.000 1.031 88 S CB 0.607 63.857 63.200 0.082 0.000 0.892 88 S HN 0.783 nan 8.310 nan 0.000 0.529 89 E N 0.835 121.083 120.200 0.079 0.000 2.502 89 E HA 0.148 4.580 4.350 0.137 0.000 0.194 89 E C 1.296 177.945 176.600 0.080 0.000 1.062 89 E CA 0.465 56.912 56.400 0.079 0.000 0.867 89 E CB -0.234 29.496 29.700 0.051 0.000 0.888 89 E HN 0.747 nan 8.360 nan 0.000 0.510 90 A N 1.468 124.334 122.820 0.076 0.000 2.095 90 A HA 0.275 4.677 4.320 0.137 0.000 0.212 90 A C 1.383 178.994 177.584 0.045 0.000 1.162 90 A CA 0.446 52.515 52.037 0.053 0.000 0.753 90 A CB 0.012 19.036 19.000 0.039 0.000 0.840 90 A HN 0.285 nan 8.150 nan 0.000 0.468 91 G N -0.517 108.325 108.800 0.069 0.000 2.476 91 G HA2 0.423 4.465 3.960 0.137 0.000 0.286 91 G HA3 0.423 4.465 3.960 0.137 0.000 0.286 91 G C -0.149 174.716 174.900 -0.059 0.000 1.177 91 G CA 0.209 45.298 45.100 -0.018 0.000 0.870 91 G HN 0.210 nan 8.290 nan 0.000 0.528 92 S N -0.125 115.458 115.700 -0.195 0.000 2.525 92 S HA 0.556 5.108 4.470 0.137 0.000 0.278 92 S C -0.514 173.845 174.600 -0.402 0.000 1.234 92 S CA -0.581 57.526 58.200 -0.156 0.000 1.058 92 S CB 0.323 63.466 63.200 -0.094 0.000 0.983 92 S HN 0.613 nan 8.310 nan 0.000 0.495 93 H N 0.830 119.911 119.070 0.019 0.000 2.894 93 H HA 0.558 5.193 4.556 0.131 0.000 0.368 93 H C -0.609 174.730 175.328 0.018 0.000 1.181 93 H CA -0.601 55.436 56.048 -0.020 0.000 1.146 93 H CB 2.039 31.826 29.762 0.041 0.000 1.839 93 H HN 0.508 nan 8.280 nan 0.000 0.557 94 T N 1.601 116.203 114.554 0.081 0.000 2.824 94 T HA 0.465 4.897 4.350 0.137 0.000 0.282 94 T C -0.824 173.972 174.700 0.160 0.000 0.993 94 T CA -0.687 61.465 62.100 0.086 0.000 0.967 94 T CB 1.201 70.074 68.868 0.009 0.000 0.960 94 T HN 0.186 nan 8.240 nan 0.000 0.441 95 V N 3.694 123.730 119.914 0.202 0.000 2.555 95 V HA 0.505 4.707 4.120 0.137 0.000 0.302 95 V C -0.443 175.681 176.094 0.050 0.000 1.038 95 V CA -0.727 61.677 62.300 0.173 0.000 0.887 95 V CB 1.859 33.838 31.823 0.259 0.000 0.991 95 V HN 0.832 nan 8.190 nan 0.000 0.434 96 Q N 3.604 123.364 119.800 -0.066 0.000 2.375 96 Q HA 0.669 5.091 4.340 0.137 0.000 0.271 96 Q C -0.848 175.085 176.000 -0.112 0.000 1.074 96 Q CA -0.742 55.046 55.803 -0.026 0.000 0.808 96 Q CB 3.244 32.008 28.738 0.042 0.000 1.327 96 Q HN 0.630 nan 8.270 nan 0.000 0.441 97 R N 2.552 123.093 120.500 0.068 0.000 2.621 97 R HA 0.580 5.003 4.340 0.137 0.000 0.284 97 R C -1.709 174.715 176.300 0.205 0.000 0.998 97 R CA -0.565 55.626 56.100 0.151 0.000 0.895 97 R CB 1.655 32.155 30.300 0.334 0.000 1.195 97 R HN 0.596 nan 8.270 nan 0.000 0.450 98 M N 5.361 125.013 119.600 0.085 0.000 2.326 98 M HA 0.348 4.910 4.480 0.137 0.000 0.292 98 M C -2.065 174.311 176.300 0.126 0.000 1.081 98 M CA -0.670 54.582 55.300 -0.080 0.000 0.919 98 M CB 1.803 34.213 32.600 -0.317 0.000 1.634 98 M HN 0.717 nan 8.290 nan 0.000 0.451 99 Y N 1.657 122.087 120.300 0.216 0.000 2.588 99 Y HA 0.953 5.583 4.550 0.133 0.000 0.343 99 Y C -0.529 175.573 175.900 0.336 0.000 1.065 99 Y CA -0.660 57.641 58.100 0.334 0.000 1.038 99 Y CB 1.289 40.005 38.460 0.426 0.000 1.297 99 Y HN 0.902 nan 8.280 nan 0.000 0.467 100 G N -0.590 108.408 108.800 0.329 0.000 2.315 100 G HA2 0.487 4.529 3.960 0.137 0.000 0.294 100 G HA3 0.487 4.529 3.960 0.137 0.000 0.294 100 G C -1.714 172.850 174.900 -0.559 0.000 1.300 100 G CA -0.445 44.714 45.100 0.098 0.000 0.843 100 G HN 1.603 nan 8.290 nan 0.000 0.527 101 c N -0.773 117.701 118.600 -0.210 0.000 2.898 101 c HA 0.901 5.553 4.570 0.137 0.000 0.304 101 c C -1.297 172.803 174.090 0.016 0.000 1.237 101 c CA -1.234 55.006 56.329 -0.148 0.000 1.529 101 c CB 1.720 44.283 42.510 0.090 0.000 2.021 101 c HN 0.697 nan 8.230 nan 0.000 0.474 102 D N 1.228 121.617 120.400 -0.019 0.000 2.248 102 D HA 0.651 5.373 4.640 0.137 0.000 0.246 102 D C -0.087 176.156 176.300 -0.095 0.000 1.027 102 D CA -0.076 53.929 54.000 0.009 0.000 0.853 102 D CB 2.136 42.962 40.800 0.043 0.000 1.243 102 D HN 0.890 nan 8.370 nan 0.000 0.462 103 V N -1.246 118.657 119.914 -0.019 0.000 2.919 103 V HA 0.964 5.166 4.120 0.137 0.000 0.316 103 V C 0.606 176.727 176.094 0.044 0.000 1.077 103 V CA -0.760 61.544 62.300 0.007 0.000 0.977 103 V CB 1.541 33.388 31.823 0.038 0.000 1.039 103 V HN 0.486 nan 8.190 nan 0.000 0.441 104 G N 1.083 109.932 108.800 0.081 0.000 2.535 104 G HA2 0.400 4.443 3.960 0.137 0.000 0.282 104 G HA3 0.400 4.443 3.960 0.137 0.000 0.282 104 G C 0.750 175.779 174.900 0.215 0.000 1.350 104 G CA 0.078 45.236 45.100 0.096 0.000 1.039 104 G HN 1.000 nan 8.290 nan 0.000 0.509 105 S N 0.213 116.014 115.700 0.168 0.000 2.474 105 S HA -0.102 4.450 4.470 0.137 0.000 0.235 105 S C 1.615 176.352 174.600 0.228 0.000 0.997 105 S CA 1.389 59.721 58.200 0.221 0.000 0.949 105 S CB -0.125 63.135 63.200 0.100 0.000 0.766 105 S HN 0.769 nan 8.310 nan 0.000 0.517 106 D N -1.000 119.509 120.400 0.181 0.000 2.328 106 D HA -0.073 4.649 4.640 0.137 0.000 0.226 106 D C -0.197 176.254 176.300 0.251 0.000 1.066 106 D CA -0.210 53.855 54.000 0.108 0.000 0.861 106 D CB -0.515 40.325 40.800 0.067 0.000 0.912 106 D HN 0.342 nan 8.370 nan 0.000 0.521 107 W N 0.799 122.129 121.300 0.050 0.000 3.834 107 W HA -0.235 4.508 4.660 0.138 0.000 0.320 107 W C 0.028 176.575 176.519 0.048 0.000 1.201 107 W CA -0.559 56.817 57.345 0.051 0.000 0.701 107 W CB -2.492 26.980 29.460 0.020 0.000 2.264 107 W HN 0.079 nan 8.180 nan 0.000 1.413 108 R N 0.307 120.952 120.500 0.242 0.000 2.457 108 R HA 0.338 4.760 4.340 0.137 0.000 0.284 108 R C 0.367 176.769 176.300 0.171 0.000 1.024 108 R CA -1.129 55.081 56.100 0.183 0.000 1.025 108 R CB 0.378 30.762 30.300 0.140 0.000 1.063 108 R HN -0.146 nan 8.270 nan 0.000 0.493 109 F N 2.960 122.941 119.950 0.052 0.000 2.604 109 F HA -0.169 4.440 4.527 0.135 0.000 0.393 109 F C 0.576 176.402 175.800 0.043 0.000 1.043 109 F CA 0.446 58.466 58.000 0.034 0.000 1.227 109 F CB 0.444 39.452 39.000 0.013 0.000 1.016 109 F HN 0.427 nan 8.300 nan 0.000 0.556 110 L N 5.900 126.703 121.223 -0.699 0.000 2.435 110 L HA 0.369 4.791 4.340 0.137 0.000 0.195 110 L C 0.201 176.593 176.870 -0.796 0.000 1.072 110 L CA 0.940 55.476 54.840 -0.506 0.000 0.833 110 L CB -0.213 41.698 42.059 -0.245 0.000 1.081 110 L HN 0.787 nan 8.230 nan 0.000 0.485 111 R N -2.027 117.802 120.500 -1.119 0.000 2.709 111 R HA 0.603 5.025 4.340 0.137 0.000 0.270 111 R C -1.029 175.066 176.300 -0.342 0.000 1.038 111 R CA -0.479 55.243 56.100 -0.631 0.000 0.872 111 R CB 0.461 30.690 30.300 -0.118 0.000 1.259 111 R HN 0.005 nan 8.270 nan 0.000 0.473 112 G N 0.636 109.511 108.800 0.125 0.000 2.605 112 G HA2 0.769 4.811 3.960 0.137 0.000 0.296 112 G HA3 0.769 4.811 3.960 0.137 0.000 0.296 112 G C -1.771 173.195 174.900 0.110 0.000 1.304 112 G CA -0.950 44.178 45.100 0.046 0.000 0.941 112 G HN 0.618 nan 8.290 nan 0.000 0.475 113 Y N -1.368 119.090 120.300 0.262 0.000 2.592 113 Y HA 0.741 5.372 4.550 0.136 0.000 0.334 113 Y C -1.055 175.074 175.900 0.382 0.000 1.136 113 Y CA -1.480 56.772 58.100 0.252 0.000 1.042 113 Y CB 1.903 40.472 38.460 0.181 0.000 1.325 113 Y HN 0.715 nan 8.280 nan 0.000 0.457 114 H N 2.410 121.743 119.070 0.438 0.000 3.277 114 H HA 0.375 5.012 4.556 0.135 0.000 0.329 114 H C -1.891 173.743 175.328 0.509 0.000 1.034 114 H CA -0.447 55.892 56.048 0.485 0.000 1.530 114 H CB 1.513 31.514 29.762 0.398 0.000 1.837 114 H HN 0.987 nan 8.280 nan 0.000 0.493 115 Q N 4.088 124.046 119.800 0.263 0.000 2.377 115 Q HA 0.296 4.718 4.340 0.137 0.000 0.271 115 Q C -1.460 174.735 176.000 0.325 0.000 1.077 115 Q CA -1.095 54.911 55.803 0.337 0.000 0.820 115 Q CB 3.493 32.382 28.738 0.251 0.000 1.347 115 Q HN 0.568 nan 8.270 nan 0.000 0.444 116 Y N 0.046 120.538 120.300 0.320 0.000 2.421 116 Y HA 0.608 5.228 4.550 0.116 0.000 0.339 116 Y C -1.527 174.587 175.900 0.357 0.000 0.996 116 Y CA -0.588 57.725 58.100 0.355 0.000 1.046 116 Y CB 1.781 40.531 38.460 0.484 0.000 1.226 116 Y HN 0.774 nan 8.280 nan 0.000 0.445 117 A N 4.589 127.557 122.820 0.246 0.000 2.374 117 A HA 0.671 5.073 4.320 0.137 0.000 0.317 117 A C -2.519 175.241 177.584 0.294 0.000 1.094 117 A CA -0.575 51.644 52.037 0.304 0.000 0.765 117 A CB 1.124 20.231 19.000 0.178 0.000 1.268 117 A HN 0.670 nan 8.150 nan 0.000 0.438 118 Y N 1.174 121.578 120.300 0.174 0.000 2.350 118 Y HA 0.416 5.030 4.550 0.106 0.000 0.338 118 Y C -0.248 175.679 175.900 0.045 0.000 0.961 118 Y CA -1.072 57.069 58.100 0.067 0.000 1.100 118 Y CB 1.159 39.609 38.460 -0.016 0.000 1.179 118 Y HN 0.893 nan 8.280 nan 0.000 0.454 119 D N 4.513 124.676 120.400 -0.395 0.000 2.708 119 D HA -0.183 4.539 4.640 0.137 0.000 0.236 119 D C 1.111 177.334 176.300 -0.129 0.000 1.146 119 D CA 1.938 55.736 54.000 -0.337 0.000 0.662 119 D CB -1.119 39.368 40.800 -0.523 0.000 1.059 119 D HN 1.262 nan 8.370 nan 0.000 0.428 120 G N -0.605 108.171 108.800 -0.039 0.000 2.143 120 G HA2 -0.349 3.693 3.960 0.137 0.000 0.248 120 G HA3 -0.349 3.693 3.960 0.137 0.000 0.248 120 G C 0.205 175.127 174.900 0.036 0.000 0.991 120 G CA 0.803 45.905 45.100 0.004 0.000 0.689 120 G HN 0.508 nan 8.290 nan 0.000 0.522 121 K N 0.123 120.565 120.400 0.070 0.000 2.375 121 K HA 0.421 4.823 4.320 0.137 0.000 0.249 121 K C -0.962 175.751 176.600 0.189 0.000 0.942 121 K CA -1.211 55.141 56.287 0.108 0.000 0.806 121 K CB 1.409 33.966 32.500 0.096 0.000 1.227 121 K HN 0.004 nan 8.250 nan 0.000 0.430 122 D N 1.410 121.918 120.400 0.180 0.000 2.583 122 D HA -0.105 4.618 4.640 0.137 0.000 0.232 122 D C -0.020 176.471 176.300 0.317 0.000 1.128 122 D CA 0.791 54.928 54.000 0.229 0.000 0.859 122 D CB 0.332 41.231 40.800 0.166 0.000 1.169 122 D HN 0.469 nan 8.370 nan 0.000 0.481 123 Y N 2.861 123.313 120.300 0.253 0.000 2.624 123 Y HA 0.398 5.003 4.550 0.092 0.000 0.260 123 Y C 0.145 176.143 175.900 0.164 0.000 1.090 123 Y CA 0.065 58.315 58.100 0.250 0.000 1.347 123 Y CB 0.528 39.216 38.460 0.381 0.000 1.349 123 Y HN 0.422 nan 8.280 nan 0.000 0.502 124 I N 0.744 121.452 120.570 0.231 0.000 2.894 124 I HA 0.684 4.937 4.170 0.137 0.000 0.302 124 I C -1.760 174.612 176.117 0.425 0.000 1.188 124 I CA -1.095 60.277 61.300 0.120 0.000 1.014 124 I CB 2.124 40.014 38.000 -0.184 0.000 1.242 124 I HN 0.206 nan 8.210 nan 0.000 0.430 125 A N 5.984 129.089 122.820 0.475 0.000 2.486 125 A HA 0.632 5.034 4.320 0.137 0.000 0.300 125 A C -1.766 176.163 177.584 0.574 0.000 1.048 125 A CA -0.512 51.848 52.037 0.538 0.000 0.696 125 A CB 1.642 20.843 19.000 0.336 0.000 1.278 125 A HN 0.626 nan 8.150 nan 0.000 0.405 126 L N 2.028 123.526 121.223 0.458 0.000 2.367 126 L HA 0.351 4.773 4.340 0.137 0.000 0.275 126 L C 0.428 177.301 176.870 0.006 0.000 1.129 126 L CA 0.328 55.120 54.840 -0.080 0.000 0.839 126 L CB 0.280 42.212 42.059 -0.212 0.000 1.133 126 L HN 0.690 nan 8.230 nan 0.000 0.453 127 K N 3.740 124.087 120.400 -0.088 0.000 2.138 127 K HA 0.096 4.498 4.320 0.137 0.000 0.251 127 K C 0.893 177.498 176.600 0.008 0.000 1.015 127 K CA -0.343 55.941 56.287 -0.005 0.000 0.917 127 K CB 0.571 33.063 32.500 -0.014 0.000 1.021 127 K HN 0.637 nan 8.250 nan 0.000 0.485 128 E N 1.176 121.404 120.200 0.046 0.000 2.160 128 E HA -0.235 4.197 4.350 0.137 0.000 0.195 128 E C 1.089 177.722 176.600 0.055 0.000 0.991 128 E CA 1.713 58.155 56.400 0.069 0.000 0.810 128 E CB -0.105 29.634 29.700 0.064 0.000 0.742 128 E HN 0.585 nan 8.360 nan 0.000 0.466 129 D N 0.712 121.123 120.400 0.018 0.000 2.378 129 D HA -0.154 4.568 4.640 0.137 0.000 0.222 129 D C 0.799 177.087 176.300 -0.019 0.000 0.980 129 D CA 0.337 54.342 54.000 0.008 0.000 0.907 129 D CB -0.383 40.412 40.800 -0.007 0.000 0.899 129 D HN 0.188 nan 8.370 nan 0.000 0.527 130 L N -1.376 119.818 121.223 -0.049 0.000 3.843 130 L HA -0.303 4.119 4.340 0.137 0.000 0.411 130 L C 1.482 178.249 176.870 -0.170 0.000 1.205 130 L CA 0.681 55.459 54.840 -0.103 0.000 0.945 130 L CB -1.412 40.632 42.059 -0.025 0.000 1.929 130 L HN 0.333 nan 8.230 nan 0.000 0.934 131 R N -0.379 120.003 120.500 -0.197 0.000 2.646 131 R HA 0.121 4.543 4.340 0.137 0.000 0.226 131 R C 0.757 176.913 176.300 -0.241 0.000 0.928 131 R CA 0.783 56.780 56.100 -0.172 0.000 1.010 131 R CB 0.725 30.982 30.300 -0.072 0.000 1.516 131 R HN 0.395 nan 8.270 nan 0.000 0.621 132 S N -1.162 114.375 115.700 -0.272 0.000 2.689 132 S HA 0.594 5.146 4.470 0.137 0.000 0.306 132 S C -1.110 173.287 174.600 -0.339 0.000 1.104 132 S CA -0.817 57.262 58.200 -0.202 0.000 0.973 132 S CB 1.275 64.451 63.200 -0.040 0.000 1.121 132 S HN 0.242 nan 8.310 nan 0.000 0.523 133 W N -0.056 121.281 121.300 0.062 0.000 2.761 133 W HA 0.557 5.294 4.660 0.129 0.000 0.340 133 W C -0.598 175.939 176.519 0.030 0.000 1.072 133 W CA -0.625 56.762 57.345 0.070 0.000 1.215 133 W CB 2.228 31.727 29.460 0.065 0.000 1.420 133 W HN 0.559 nan 8.180 nan 0.000 0.519 134 T N 2.568 117.307 114.554 0.307 0.000 2.788 134 T HA 0.603 5.035 4.350 0.137 0.000 0.296 134 T C -0.275 174.482 174.700 0.095 0.000 1.009 134 T CA -0.433 61.763 62.100 0.160 0.000 0.949 134 T CB 0.615 69.563 68.868 0.133 0.000 0.946 134 T HN 0.472 nan 8.240 nan 0.000 0.453 135 A N 2.255 125.066 122.820 -0.015 0.000 2.290 135 A HA 0.754 5.156 4.320 0.137 0.000 0.310 135 A C 1.339 178.854 177.584 -0.115 0.000 1.202 135 A CA -0.556 51.386 52.037 -0.158 0.000 0.837 135 A CB 0.519 19.358 19.000 -0.268 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 A N 2.137 124.879 122.820 -0.130 0.000 1.968 136 A HA 0.267 4.669 4.320 0.137 0.000 0.217 136 A C 0.838 178.409 177.584 -0.022 0.000 1.169 136 A CA 1.843 53.863 52.037 -0.029 0.000 0.638 136 A CB -0.310 18.718 19.000 0.046 0.000 0.812 136 A HN 0.934 nan 8.150 nan 0.000 0.446 137 D N -4.413 115.942 120.400 -0.074 0.000 3.009 137 D HA 0.286 5.008 4.640 0.137 0.000 0.318 137 D C 0.512 176.741 176.300 -0.119 0.000 1.273 137 D CA -0.426 53.554 54.000 -0.034 0.000 1.001 137 D CB -0.212 40.637 40.800 0.081 0.000 1.411 137 D HN -0.142 nan 8.370 nan 0.000 0.577 138 M N 0.427 119.970 119.600 -0.095 0.000 2.132 138 M HA 0.223 4.785 4.480 0.137 0.000 0.263 138 M C 1.856 177.989 176.300 -0.278 0.000 1.065 138 M CA 2.348 57.553 55.300 -0.158 0.000 1.122 138 M CB -0.913 31.619 32.600 -0.113 0.000 1.365 138 M HN 0.578 nan 8.290 nan 0.000 0.411 139 A N -0.323 122.314 122.820 -0.304 0.000 1.877 139 A HA -0.009 4.393 4.320 0.137 0.000 0.216 139 A C 2.352 179.642 177.584 -0.491 0.000 1.186 139 A CA 2.098 53.845 52.037 -0.484 0.000 0.620 139 A CB -1.494 17.172 19.000 -0.556 0.000 0.822 139 A HN 0.592 nan 8.150 nan 0.000 0.443 140 A N -1.300 121.212 122.820 -0.513 0.000 1.978 140 A HA -0.217 4.185 4.320 0.137 0.000 0.220 140 A C 2.100 179.261 177.584 -0.705 0.000 1.170 140 A CA 1.709 53.158 52.037 -0.980 0.000 0.636 140 A CB -0.471 17.853 19.000 -1.127 0.000 0.810 140 A HN 0.540 nan 8.150 nan 0.000 0.448 141 Q N -0.675 118.795 119.800 -0.549 0.000 2.167 141 Q HA -0.116 4.307 4.340 0.137 0.000 0.202 141 Q C 2.171 177.700 176.000 -0.785 0.000 0.970 141 Q CA 1.893 57.338 55.803 -0.598 0.000 0.855 141 Q CB -0.685 27.800 28.738 -0.423 0.000 0.911 141 Q HN 0.714 nan 8.270 nan 0.000 0.438 142 T N 0.586 114.780 114.554 -0.599 0.000 2.708 142 T HA -0.118 4.314 4.350 0.137 0.000 0.266 142 T C 1.892 176.287 174.700 -0.508 0.000 1.037 142 T CA 1.828 63.631 62.100 -0.495 0.000 1.146 142 T CB -0.341 68.159 68.868 -0.614 0.000 0.865 142 T HN 0.318 nan 8.240 nan 0.000 0.435 143 T N 1.653 115.841 114.554 -0.609 0.000 2.746 143 T HA -0.100 4.332 4.350 0.137 0.000 0.267 143 T C 1.950 176.108 174.700 -0.902 0.000 1.039 143 T CA 1.367 63.011 62.100 -0.760 0.000 1.142 143 T CB -0.199 68.154 68.868 -0.857 0.000 0.866 143 T HN 0.434 nan 8.240 nan 0.000 0.444 144 K N 0.361 120.287 120.400 -0.790 0.000 2.009 144 K HA -0.207 4.195 4.320 0.137 0.000 0.210 144 K C 2.089 178.467 176.600 -0.370 0.000 1.049 144 K CA 1.813 57.719 56.287 -0.635 0.000 0.929 144 K CB -0.240 31.963 32.500 -0.494 0.000 0.714 144 K HN 0.582 nan 8.250 nan 0.000 0.440 145 H N -0.338 118.588 119.070 -0.240 0.000 2.353 145 H HA -0.082 4.561 4.556 0.145 0.000 0.300 145 H C 2.168 177.420 175.328 -0.127 0.000 1.090 145 H CA 1.490 57.450 56.048 -0.147 0.000 1.327 145 H CB 0.102 29.780 29.762 -0.140 0.000 1.383 145 H HN 0.193 nan 8.280 nan 0.000 0.508 146 K N 0.173 120.529 120.400 -0.072 0.000 2.026 146 K HA -0.178 4.224 4.320 0.137 0.000 0.208 146 K C 1.545 178.201 176.600 0.094 0.000 1.048 146 K CA 1.415 57.682 56.287 -0.033 0.000 0.929 146 K CB 0.010 32.444 32.500 -0.110 0.000 0.713 146 K HN 0.296 nan 8.250 nan 0.000 0.439 147 W N 1.539 122.684 121.300 -0.259 0.000 2.436 147 W HA -0.024 4.724 4.660 0.148 0.000 0.284 147 W C 1.735 178.182 176.519 -0.121 0.000 1.225 147 W CA 0.509 57.684 57.345 -0.283 0.000 1.271 147 W CB -0.593 28.475 29.460 -0.653 0.000 1.114 147 W HN 0.244 nan 8.180 nan 0.000 0.559 148 E N 0.048 120.323 120.200 0.124 0.000 2.077 148 E HA -0.156 4.276 4.350 0.137 0.000 0.193 148 E C 2.326 178.873 176.600 -0.087 0.000 0.989 148 E CA 1.553 58.010 56.400 0.094 0.000 0.800 148 E CB -0.372 29.392 29.700 0.107 0.000 0.746 148 E HN 0.113 nan 8.360 nan 0.000 0.452 149 A N 1.106 123.900 122.820 -0.045 0.000 1.969 149 A HA -0.010 4.393 4.320 0.137 0.000 0.218 149 A C 2.185 179.730 177.584 -0.065 0.000 1.169 149 A CA 1.473 53.463 52.037 -0.079 0.000 0.635 149 A CB -0.238 18.757 19.000 -0.009 0.000 0.810 149 A HN 0.255 nan 8.150 nan 0.000 0.445 150 A N -1.813 121.014 122.820 0.012 0.000 2.307 150 A HA 0.281 4.683 4.320 0.137 0.000 0.218 150 A C 0.500 178.179 177.584 0.158 0.000 1.228 150 A CA 0.207 52.298 52.037 0.090 0.000 0.857 150 A CB -0.662 18.368 19.000 0.050 0.000 0.897 150 A HN 0.598 nan 8.150 nan 0.000 0.495 151 H N -1.463 117.642 119.070 0.058 0.000 2.713 151 H HA -0.145 4.494 4.556 0.138 0.000 0.311 151 H C 1.153 176.500 175.328 0.032 0.000 1.175 151 H CA 0.528 56.611 56.048 0.057 0.000 1.143 151 H CB -1.960 27.814 29.762 0.021 0.000 1.434 151 H HN 0.322 nan 8.280 nan 0.000 0.418 152 V N -0.093 119.885 119.914 0.107 0.000 2.407 152 V HA -0.279 3.923 4.120 0.137 0.000 0.248 152 V C 2.648 178.789 176.094 0.078 0.000 1.055 152 V CA 2.080 64.367 62.300 -0.021 0.000 1.049 152 V CB -0.578 31.073 31.823 -0.286 0.000 0.662 152 V HN 0.712 nan 8.190 nan 0.000 0.455 153 A N -0.484 122.474 122.820 0.230 0.000 1.933 153 A HA -0.236 4.166 4.320 0.137 0.000 0.218 153 A C 2.196 179.763 177.584 -0.028 0.000 1.175 153 A CA 1.792 53.841 52.037 0.021 0.000 0.628 153 A CB -0.449 18.482 19.000 -0.116 0.000 0.814 153 A HN 0.602 nan 8.150 nan 0.000 0.444 154 E N -0.241 119.978 120.200 0.032 0.000 2.058 154 E HA -0.248 4.184 4.350 0.137 0.000 0.194 154 E C 2.352 178.941 176.600 -0.019 0.000 0.997 154 E CA 1.585 57.992 56.400 0.013 0.000 0.801 154 E CB -0.206 29.526 29.700 0.054 0.000 0.746 154 E HN 0.746 nan 8.360 nan 0.000 0.450 155 Q N 0.282 120.067 119.800 -0.026 0.000 2.050 155 Q HA -0.140 4.282 4.340 0.137 0.000 0.202 155 Q C 2.462 178.430 176.000 -0.055 0.000 0.980 155 Q CA 0.955 56.726 55.803 -0.053 0.000 0.840 155 Q CB -0.191 28.491 28.738 -0.092 0.000 0.898 155 Q HN 0.329 nan 8.270 nan 0.000 0.424 156 L N 0.524 121.695 121.223 -0.087 0.000 2.083 156 L HA -0.194 4.229 4.340 0.137 0.000 0.209 156 L C 2.781 179.648 176.870 -0.005 0.000 1.083 156 L CA 1.218 56.015 54.840 -0.071 0.000 0.752 156 L CB -0.341 41.631 42.059 -0.145 0.000 0.899 156 L HN 0.201 nan 8.230 nan 0.000 0.433 157 R N 0.251 120.720 120.500 -0.051 0.000 2.081 157 R HA -0.190 4.232 4.340 0.137 0.000 0.235 157 R C 2.275 178.517 176.300 -0.096 0.000 1.131 157 R CA 1.556 57.609 56.100 -0.079 0.000 0.960 157 R CB -0.262 29.985 30.300 -0.088 0.000 0.856 157 R HN 0.323 nan 8.270 nan 0.000 0.436 158 A N -0.004 122.784 122.820 -0.053 0.000 1.898 158 A HA -0.204 4.198 4.320 0.137 0.000 0.216 158 A C 2.058 179.633 177.584 -0.015 0.000 1.181 158 A CA 1.346 53.354 52.037 -0.048 0.000 0.620 158 A CB -0.953 18.035 19.000 -0.020 0.000 0.819 158 A HN 0.641 nan 8.150 nan 0.000 0.442 159 Y N 0.597 120.851 120.300 -0.075 0.000 2.145 159 Y HA -0.178 4.453 4.550 0.136 0.000 0.286 159 Y C 1.930 177.824 175.900 -0.010 0.000 1.145 159 Y CA 1.986 60.064 58.100 -0.038 0.000 1.148 159 Y CB -0.375 38.045 38.460 -0.066 0.000 0.981 159 Y HN 0.203 nan 8.280 nan 0.000 0.507 160 L N -0.037 121.124 121.223 -0.104 0.000 2.056 160 L HA -0.180 4.242 4.340 0.137 0.000 0.207 160 L C 2.329 179.071 176.870 -0.214 0.000 1.078 160 L CA 1.841 56.601 54.840 -0.133 0.000 0.749 160 L CB -0.487 41.609 42.059 0.061 0.000 0.901 160 L HN 0.273 nan 8.230 nan 0.000 0.433 161 E N -0.495 119.450 120.200 -0.425 0.000 2.170 161 E HA -0.044 4.388 4.350 0.137 0.000 0.191 161 E C 1.862 178.278 176.600 -0.307 0.000 0.981 161 E CA 0.693 56.672 56.400 -0.703 0.000 0.830 161 E CB 0.032 29.261 29.700 -0.785 0.000 0.775 161 E HN 0.527 nan 8.360 nan 0.000 0.470 162 G N 0.595 109.269 108.800 -0.209 0.000 2.548 162 G HA2 -0.109 3.933 3.960 0.137 0.000 0.221 162 G HA3 -0.109 3.933 3.960 0.137 0.000 0.221 162 G C 1.435 176.293 174.900 -0.071 0.000 1.796 162 G CA 0.562 45.597 45.100 -0.108 0.000 0.889 162 G HN 0.058 nan 8.290 nan 0.000 0.599 163 T N 0.415 114.941 114.554 -0.048 0.000 2.685 163 T HA -0.280 4.152 4.350 0.137 0.000 0.268 163 T C 2.287 176.986 174.700 -0.003 0.000 1.034 163 T CA 1.583 63.723 62.100 0.066 0.000 1.149 163 T CB -0.759 68.185 68.868 0.127 0.000 0.860 163 T HN 0.349 nan 8.240 nan 0.000 0.449 164 c N 1.640 120.018 118.600 -0.370 0.000 2.413 164 c HA -0.074 4.579 4.570 0.137 0.000 0.277 164 c C 2.980 177.070 174.090 -0.000 0.000 1.228 164 c CA 1.221 57.402 56.329 -0.246 0.000 1.731 164 c CB -1.311 40.976 42.510 -0.373 0.000 2.042 164 c HN 0.568 nan 8.230 nan 0.000 0.468 165 V N -0.497 119.416 119.914 -0.001 0.000 2.548 165 V HA -0.093 4.109 4.120 0.137 0.000 0.249 165 V C 2.136 178.216 176.094 -0.023 0.000 1.055 165 V CA 2.310 64.628 62.300 0.031 0.000 1.065 165 V CB -1.096 30.792 31.823 0.108 0.000 0.681 165 V HN 0.621 nan 8.190 nan 0.000 0.462 166 E N -0.170 120.017 120.200 -0.022 0.000 2.058 166 E HA -0.204 4.228 4.350 0.137 0.000 0.194 166 E C 1.831 178.269 176.600 -0.270 0.000 0.997 166 E CA 2.140 58.472 56.400 -0.113 0.000 0.801 166 E CB -0.289 29.362 29.700 -0.081 0.000 0.746 166 E HN 0.799 nan 8.360 nan 0.000 0.450 167 W N 0.418 121.588 121.300 -0.217 0.000 2.476 167 W HA 0.003 4.745 4.660 0.137 0.000 0.281 167 W C 2.054 178.159 176.519 -0.690 0.000 1.230 167 W CA -0.037 57.032 57.345 -0.460 0.000 1.287 167 W CB -0.333 28.927 29.460 -0.334 0.000 1.108 167 W HN 0.106 nan 8.180 nan 0.000 0.567 168 L N 1.276 122.404 121.223 -0.158 0.000 2.012 168 L HA -0.170 4.252 4.340 0.137 0.000 0.210 168 L C 2.339 178.996 176.870 -0.354 0.000 1.073 168 L CA 1.965 56.706 54.840 -0.164 0.000 0.748 168 L CB -0.864 41.145 42.059 -0.085 0.000 0.891 168 L HN -0.073 nan 8.230 nan 0.000 0.431 169 R N -0.711 119.580 120.500 -0.348 0.000 2.091 169 R HA -0.210 4.212 4.340 0.137 0.000 0.238 169 R C 2.448 178.570 176.300 -0.296 0.000 1.136 169 R CA 1.765 57.641 56.100 -0.373 0.000 0.959 169 R CB -0.566 29.680 30.300 -0.090 0.000 0.856 169 R HN 0.439 nan 8.270 nan 0.000 0.437 170 R N 0.288 120.577 120.500 -0.352 0.000 2.083 170 R HA -0.190 4.232 4.340 0.137 0.000 0.237 170 R C 1.907 178.089 176.300 -0.197 0.000 1.137 170 R CA 1.689 57.587 56.100 -0.336 0.000 0.951 170 R CB -0.286 29.660 30.300 -0.590 0.000 0.851 170 R HN 0.186 nan 8.270 nan 0.000 0.434 171 Y N 0.993 121.181 120.300 -0.187 0.000 2.181 171 Y HA -0.153 4.478 4.550 0.136 0.000 0.288 171 Y C 2.211 177.765 175.900 -0.577 0.000 1.146 171 Y CA 0.841 58.745 58.100 -0.326 0.000 1.164 171 Y CB -0.705 37.541 38.460 -0.356 0.000 0.982 171 Y HN 0.062 nan 8.280 nan 0.000 0.515 172 L N -0.290 120.694 121.223 -0.398 0.000 2.083 172 L HA -0.219 4.203 4.340 0.137 0.000 0.209 172 L C 2.206 178.929 176.870 -0.244 0.000 1.083 172 L CA 1.507 56.049 54.840 -0.497 0.000 0.752 172 L CB -0.424 41.097 42.059 -0.897 0.000 0.899 172 L HN 0.257 nan 8.230 nan 0.000 0.433 173 E N -0.329 119.801 120.200 -0.116 0.000 2.051 173 E HA -0.142 4.290 4.350 0.137 0.000 0.189 173 E C 1.922 178.491 176.600 -0.051 0.000 0.979 173 E CA 0.872 57.272 56.400 0.001 0.000 0.803 173 E CB -0.016 29.708 29.700 0.040 0.000 0.761 173 E HN 0.419 nan 8.360 nan 0.000 0.451 174 N N 0.250 118.913 118.700 -0.062 0.000 2.166 174 N HA -0.081 4.741 4.740 0.137 0.000 0.186 174 N C 1.442 176.925 175.510 -0.045 0.000 1.019 174 N CA 1.303 54.356 53.050 0.006 0.000 0.856 174 N CB -0.197 38.365 38.487 0.126 0.000 0.993 174 N HN 0.164 nan 8.380 nan 0.000 0.426 175 G N 0.831 109.423 108.800 -0.347 0.000 3.605 175 G HA2 0.031 4.073 3.960 0.137 0.000 0.277 175 G HA3 0.031 4.073 3.960 0.137 0.000 0.277 175 G C 1.149 175.794 174.900 -0.425 0.000 1.093 175 G CA -0.247 44.474 45.100 -0.632 0.000 0.821 175 G HN 0.340 nan 8.290 nan 0.000 0.532 176 K N 0.688 120.959 120.400 -0.216 0.000 2.077 176 K HA -0.230 4.172 4.320 0.137 0.000 0.213 176 K C 1.628 178.182 176.600 -0.075 0.000 1.051 176 K CA 1.632 57.853 56.287 -0.110 0.000 0.929 176 K CB -0.296 32.188 32.500 -0.027 0.000 0.715 176 K HN 0.305 nan 8.250 nan 0.000 0.451 177 E N 0.320 120.490 120.200 -0.050 0.000 2.097 177 E HA -0.164 4.268 4.350 0.137 0.000 0.196 177 E C 2.093 178.673 176.600 -0.034 0.000 1.000 177 E CA 1.982 58.372 56.400 -0.017 0.000 0.804 177 E CB -0.179 29.527 29.700 0.010 0.000 0.740 177 E HN 0.488 nan 8.360 nan 0.000 0.454 178 T N 0.997 115.509 114.554 -0.071 0.000 2.814 178 T HA 0.015 4.448 4.350 0.137 0.000 0.254 178 T C 2.014 176.622 174.700 -0.153 0.000 1.037 178 T CA 0.561 62.610 62.100 -0.085 0.000 1.143 178 T CB -0.010 68.878 68.868 0.033 0.000 0.866 178 T HN 0.038 nan 8.240 nan 0.000 0.431 179 L N 0.562 121.662 121.223 -0.204 0.000 2.162 179 L HA 0.116 4.538 4.340 0.137 0.000 0.205 179 L C 2.151 179.045 176.870 0.041 0.000 1.086 179 L CA 0.970 55.730 54.840 -0.134 0.000 0.778 179 L CB -0.346 41.495 42.059 -0.363 0.000 0.928 179 L HN 0.205 nan 8.230 nan 0.000 0.446 180 Q N 0.761 120.574 119.800 0.021 0.000 2.247 180 Q HA 0.056 4.478 4.340 0.137 0.000 0.205 180 Q C 0.282 176.381 176.000 0.165 0.000 0.896 180 Q CA -0.171 55.720 55.803 0.146 0.000 0.950 180 Q CB 0.194 29.010 28.738 0.130 0.000 1.054 180 Q HN 0.378 nan 8.270 nan 0.000 0.482 181 R N 0.045 120.632 120.500 0.145 0.000 2.457 181 R HA 0.354 4.776 4.340 0.137 0.000 0.284 181 R C -0.984 175.481 176.300 0.275 0.000 1.024 181 R CA -0.088 56.102 56.100 0.151 0.000 1.025 181 R CB 1.106 31.447 30.300 0.068 0.000 1.063 181 R HN -0.261 nan 8.270 nan 0.000 0.493 182 T N 2.842 117.545 114.554 0.249 0.000 2.815 182 T HA 0.191 4.623 4.350 0.137 0.000 0.289 182 T C -1.380 173.493 174.700 0.287 0.000 1.000 182 T CA -0.736 61.557 62.100 0.321 0.000 0.958 182 T CB 1.232 70.248 68.868 0.247 0.000 0.944 182 T HN 0.505 nan 8.240 nan 0.000 0.442 183 D N 2.971 123.584 120.400 0.355 0.000 2.396 183 D HA 0.479 5.201 4.640 0.137 0.000 0.225 183 D C 0.262 176.683 176.300 0.202 0.000 1.121 183 D CA -0.267 53.883 54.000 0.250 0.000 0.853 183 D CB 1.098 42.047 40.800 0.248 0.000 1.043 183 D HN 0.677 nan 8.370 nan 0.000 0.500 184 A N 4.340 127.238 122.820 0.130 0.000 2.498 184 A HA 0.346 4.748 4.320 0.137 0.000 0.239 184 A C -1.990 175.582 177.584 -0.020 0.000 1.068 184 A CA -0.920 51.129 52.037 0.020 0.000 0.766 184 A CB -0.158 18.880 19.000 0.063 0.000 1.003 184 A HN 0.331 nan 8.150 nan 0.000 0.497 185 P HA 0.078 nan 4.420 nan 0.000 0.265 185 P C -0.812 176.534 177.300 0.077 0.000 1.193 185 P CA 0.269 63.380 63.100 0.019 0.000 0.765 185 P CB 0.399 31.989 31.700 -0.184 0.000 0.823 186 K N 2.083 122.574 120.400 0.152 0.000 2.248 186 K HA 0.337 4.739 4.320 0.137 0.000 0.281 186 K C 0.578 177.300 176.600 0.202 0.000 1.054 186 K CA -0.279 56.092 56.287 0.140 0.000 0.903 186 K CB 0.681 33.256 32.500 0.125 0.000 1.077 186 K HN 0.501 nan 8.250 nan 0.000 0.474 187 T N 0.354 115.014 114.554 0.176 0.000 2.885 187 T HA 0.499 4.931 4.350 0.137 0.000 0.285 187 T C -0.405 174.469 174.700 0.290 0.000 1.019 187 T CA -0.863 61.362 62.100 0.208 0.000 1.010 187 T CB 1.547 70.472 68.868 0.096 0.000 1.022 187 T HN 0.792 nan 8.240 nan 0.000 0.466 188 H N 0.974 120.166 119.070 0.203 0.000 2.932 188 H HA 0.584 5.222 4.556 0.137 0.000 0.307 188 H C -1.962 173.567 175.328 0.335 0.000 1.391 188 H CA -1.258 54.908 56.048 0.198 0.000 1.130 188 H CB 1.636 31.474 29.762 0.125 0.000 1.836 188 H HN 0.786 nan 8.280 nan 0.000 0.522 189 M N 1.960 121.765 119.600 0.341 0.000 2.464 189 M HA 0.416 4.978 4.480 0.137 0.000 0.308 189 M C -1.006 175.656 176.300 0.604 0.000 1.127 189 M CA -0.463 55.103 55.300 0.445 0.000 0.913 189 M CB 2.199 35.148 32.600 0.581 0.000 1.689 189 M HN 0.910 nan 8.290 nan 0.000 0.445 190 T N -0.563 114.283 114.554 0.487 0.000 2.932 190 T HA 0.542 4.974 4.350 0.137 0.000 0.289 190 T C -1.077 173.614 174.700 -0.015 0.000 1.039 190 T CA -0.683 61.631 62.100 0.356 0.000 1.024 190 T CB 1.622 70.731 68.868 0.401 0.000 1.090 190 T HN 0.760 nan 8.240 nan 0.000 0.496 191 H N 0.767 119.537 119.070 -0.500 0.000 2.782 191 H HA 0.424 5.062 4.556 0.137 0.000 0.347 191 H C -1.663 173.205 175.328 -0.766 0.000 1.038 191 H CA -0.445 55.142 56.048 -0.769 0.000 1.255 191 H CB 1.340 30.268 29.762 -1.390 0.000 1.623 191 H HN 0.911 nan 8.280 nan 0.000 0.525 192 H N 2.176 120.976 119.070 -0.450 0.000 2.877 192 H HA 0.470 5.108 4.556 0.137 0.000 0.347 192 H C -0.455 174.678 175.328 -0.325 0.000 1.042 192 H CA -0.381 55.528 56.048 -0.232 0.000 1.276 192 H CB 1.753 31.419 29.762 -0.161 0.000 1.681 192 H HN 0.763 nan 8.280 nan 0.000 0.521 193 A N 2.564 125.342 122.820 -0.070 0.000 2.492 193 A HA 0.243 4.645 4.320 0.137 0.000 0.254 193 A C 0.738 178.259 177.584 -0.105 0.000 1.091 193 A CA -0.218 51.758 52.037 -0.102 0.000 0.768 193 A CB 0.167 19.149 19.000 -0.029 0.000 1.028 193 A HN 0.656 nan 8.150 nan 0.000 0.498 194 V N 2.247 122.070 119.914 -0.152 0.000 3.307 194 V HA 0.102 4.304 4.120 0.137 0.000 0.253 194 V C 1.048 177.046 176.094 -0.161 0.000 1.149 194 V CA 1.603 63.820 62.300 -0.137 0.000 1.112 194 V CB -0.676 31.064 31.823 -0.140 0.000 0.777 194 V HN 1.116 nan 8.190 nan 0.000 0.464 195 S N -1.026 114.536 115.700 -0.230 0.000 2.703 195 S HA 0.177 4.729 4.470 0.137 0.000 0.273 195 S C 0.267 174.661 174.600 -0.343 0.000 1.178 195 S CA 0.009 58.006 58.200 -0.338 0.000 0.838 195 S CB 1.026 63.867 63.200 -0.598 0.000 1.178 195 S HN 0.250 nan 8.310 nan 0.000 0.494 196 D N 0.394 120.571 120.400 -0.372 0.000 2.310 196 D HA -0.152 4.571 4.640 0.137 0.000 0.212 196 D C 1.053 177.280 176.300 -0.122 0.000 0.965 196 D CA 1.926 55.821 54.000 -0.176 0.000 0.879 196 D CB -0.592 40.176 40.800 -0.054 0.000 0.921 196 D HN 0.882 nan 8.370 nan 0.000 0.510 197 H N -1.923 117.136 119.070 -0.019 0.000 3.170 197 H HA 0.516 5.154 4.556 0.137 0.000 0.264 197 H C 0.059 175.364 175.328 -0.038 0.000 1.113 197 H CA -0.597 55.438 56.048 -0.020 0.000 1.194 197 H CB 0.255 30.007 29.762 -0.017 0.000 1.553 197 H HN -0.003 nan 8.280 nan 0.000 0.538 198 E N 0.358 120.501 120.200 -0.095 0.000 2.343 198 E HA 0.775 5.207 4.350 0.137 0.000 0.270 198 E C -1.337 175.158 176.600 -0.175 0.000 0.895 198 E CA -1.270 55.081 56.400 -0.082 0.000 0.767 198 E CB 2.621 32.301 29.700 -0.034 0.000 1.248 198 E HN 0.376 nan 8.360 nan 0.000 0.440 199 A N 1.214 123.885 122.820 -0.248 0.000 2.486 199 A HA 0.579 4.982 4.320 0.137 0.000 0.300 199 A C -0.881 176.407 177.584 -0.492 0.000 1.048 199 A CA -0.669 51.111 52.037 -0.428 0.000 0.696 199 A CB 1.810 20.445 19.000 -0.610 0.000 1.278 199 A HN 0.442 nan 8.150 nan 0.000 0.405 200 T N 2.522 116.785 114.554 -0.485 0.000 2.780 200 T HA 0.499 4.931 4.350 0.137 0.000 0.294 200 T C -0.274 174.118 174.700 -0.514 0.000 0.949 200 T CA 0.212 62.062 62.100 -0.418 0.000 1.074 200 T CB 0.010 68.719 68.868 -0.264 0.000 0.910 200 T HN 0.410 nan 8.240 nan 0.000 0.501 201 L N 3.994 124.909 121.223 -0.514 0.000 2.280 201 L HA 0.545 4.967 4.340 0.137 0.000 0.287 201 L C 0.382 177.165 176.870 -0.144 0.000 1.023 201 L CA -0.666 53.929 54.840 -0.408 0.000 0.819 201 L CB 1.285 42.989 42.059 -0.592 0.000 1.212 201 L HN 0.416 nan 8.230 nan 0.000 0.420 202 R N 3.040 123.577 120.500 0.062 0.000 2.343 202 R HA 0.403 4.825 4.340 0.137 0.000 0.320 202 R C -1.149 175.309 176.300 0.264 0.000 0.956 202 R CA -0.452 55.710 56.100 0.103 0.000 0.836 202 R CB 1.499 31.669 30.300 -0.217 0.000 1.151 202 R HN 0.665 nan 8.270 nan 0.000 0.450 203 c N 6.476 125.276 118.600 0.334 0.000 2.325 203 c HA 0.489 5.141 4.570 0.137 0.000 0.347 203 c C -0.881 173.197 174.090 -0.021 0.000 1.263 203 c CA -0.566 55.830 56.329 0.113 0.000 1.806 203 c CB -0.605 41.774 42.510 -0.218 0.000 2.405 203 c HN 0.878 nan 8.230 nan 0.000 0.537 204 W N 4.228 125.498 121.300 -0.050 0.000 2.520 204 W HA 0.612 5.354 4.660 0.138 0.000 0.323 204 W C -0.076 176.476 176.519 0.056 0.000 1.062 204 W CA -0.387 56.952 57.345 -0.010 0.000 1.215 204 W CB 1.488 30.763 29.460 -0.308 0.000 1.340 204 W HN 0.891 nan 8.180 nan 0.000 0.516 205 A N 4.683 127.757 122.820 0.423 0.000 2.335 205 A HA 0.869 5.272 4.320 0.137 0.000 0.304 205 A C -1.403 176.547 177.584 0.611 0.000 1.118 205 A CA -0.553 51.711 52.037 0.379 0.000 0.757 205 A CB 0.601 19.685 19.000 0.140 0.000 1.188 205 A HN 0.689 nan 8.150 nan 0.000 0.460 206 L N 1.131 122.658 121.223 0.506 0.000 2.333 206 L HA 0.529 4.951 4.340 0.137 0.000 0.263 206 L C 0.513 177.555 176.870 0.285 0.000 1.014 206 L CA -0.832 54.239 54.840 0.386 0.000 0.820 206 L CB 2.145 44.379 42.059 0.290 0.000 1.352 206 L HN 0.889 nan 8.230 nan 0.000 0.421 207 S N 0.792 116.551 115.700 0.098 0.000 3.614 207 S HA -0.218 4.334 4.470 0.137 0.000 0.360 207 S C -0.356 174.315 174.600 0.118 0.000 1.023 207 S CA 0.867 59.094 58.200 0.045 0.000 1.114 207 S CB -2.119 61.121 63.200 0.067 0.000 0.907 207 S HN 0.533 nan 8.310 nan 0.000 0.470 208 F N -1.190 118.833 119.950 0.121 0.000 2.483 208 F HA 0.886 5.495 4.527 0.136 0.000 0.329 208 F C -0.365 175.637 175.800 0.336 0.000 1.064 208 F CA -1.649 56.396 58.000 0.075 0.000 0.986 208 F CB 0.786 39.648 39.000 -0.229 0.000 1.218 208 F HN 0.088 nan 8.300 nan 0.000 0.484 209 Y N 2.669 123.239 120.300 0.450 0.000 2.482 209 Y HA 0.481 5.114 4.550 0.137 0.000 0.334 209 Y C -2.904 173.305 175.900 0.515 0.000 1.091 209 Y CA -2.309 56.081 58.100 0.484 0.000 1.027 209 Y CB 2.454 41.105 38.460 0.319 0.000 1.306 209 Y HN 0.513 nan 8.280 nan 0.000 0.446 210 P HA 0.198 nan 4.420 nan 0.000 0.289 210 P C -0.193 177.067 177.300 -0.067 0.000 1.299 210 P CA 0.400 63.083 63.100 -0.694 0.000 0.766 210 P CB 0.988 32.332 31.700 -0.593 0.000 1.226 211 A N -1.006 121.564 122.820 -0.417 0.000 2.014 211 A HA -0.093 4.309 4.320 0.137 0.000 0.218 211 A C 1.151 178.718 177.584 -0.028 0.000 1.163 211 A CA 0.992 52.755 52.037 -0.458 0.000 0.652 211 A CB -1.135 17.162 19.000 -1.171 0.000 0.808 211 A HN 0.593 nan 8.150 nan 0.000 0.449 212 E N 0.034 120.154 120.200 -0.133 0.000 2.480 212 E HA 0.366 4.798 4.350 0.137 0.000 0.258 212 E C -0.527 176.019 176.600 -0.090 0.000 0.984 212 E CA 0.480 56.804 56.400 -0.127 0.000 0.930 212 E CB -0.027 29.563 29.700 -0.183 0.000 0.936 212 E HN 0.417 nan 8.360 nan 0.000 0.466 213 I N 2.945 123.460 120.570 -0.090 0.000 2.882 213 I HA 0.317 4.569 4.170 0.137 0.000 0.298 213 I C -1.415 174.630 176.117 -0.120 0.000 1.462 213 I CA -0.383 60.835 61.300 -0.137 0.000 1.000 213 I CB 2.262 40.055 38.000 -0.345 0.000 1.340 213 I HN 0.472 nan 8.210 nan 0.000 0.462 214 T N 6.723 121.206 114.554 -0.118 0.000 2.809 214 T HA 0.572 5.004 4.350 0.137 0.000 0.284 214 T C -0.819 173.825 174.700 -0.094 0.000 0.992 214 T CA -0.398 61.653 62.100 -0.083 0.000 0.957 214 T CB 1.135 69.975 68.868 -0.046 0.000 0.942 214 T HN 0.270 nan 8.240 nan 0.000 0.439 215 L N 4.084 125.256 121.223 -0.085 0.000 2.333 215 L HA 0.722 5.144 4.340 0.137 0.000 0.280 215 L C 0.202 177.031 176.870 -0.070 0.000 1.004 215 L CA -0.736 54.040 54.840 -0.106 0.000 0.820 215 L CB 1.871 43.864 42.059 -0.109 0.000 1.247 215 L HN 0.778 nan 8.230 nan 0.000 0.416 216 T N -2.060 112.444 114.554 -0.084 0.000 2.900 216 T HA 0.537 4.969 4.350 0.137 0.000 0.303 216 T C -1.311 173.354 174.700 -0.059 0.000 1.142 216 T CA -0.753 61.343 62.100 -0.007 0.000 1.007 216 T CB 1.475 70.370 68.868 0.045 0.000 1.156 216 T HN 0.377 nan 8.240 nan 0.000 0.490 217 W N 1.012 122.365 121.300 0.089 0.000 2.520 217 W HA 0.653 5.395 4.660 0.136 0.000 0.323 217 W C -0.218 176.355 176.519 0.090 0.000 1.062 217 W CA -0.407 57.011 57.345 0.121 0.000 1.215 217 W CB 2.089 31.641 29.460 0.153 0.000 1.340 217 W HN 0.654 nan 8.180 nan 0.000 0.516 218 Q N 1.768 121.801 119.800 0.389 0.000 2.399 218 Q HA 0.541 4.964 4.340 0.137 0.000 0.276 218 Q C -0.898 175.159 176.000 0.096 0.000 1.098 218 Q CA -1.116 54.797 55.803 0.182 0.000 0.827 218 Q CB 2.300 31.084 28.738 0.077 0.000 1.386 218 Q HN 0.369 nan 8.270 nan 0.000 0.443 219 R N 1.349 121.781 120.500 -0.112 0.000 2.422 219 R HA 0.251 4.673 4.340 0.137 0.000 0.307 219 R C -1.065 175.116 176.300 -0.198 0.000 1.004 219 R CA -0.193 55.670 56.100 -0.395 0.000 0.882 219 R CB 0.519 30.424 30.300 -0.659 0.000 1.164 219 R HN 0.634 nan 8.270 nan 0.000 0.489 220 D N 3.609 123.929 120.400 -0.133 0.000 2.751 220 D HA -0.197 4.525 4.640 0.137 0.000 0.233 220 D C 0.835 177.109 176.300 -0.043 0.000 1.149 220 D CA 2.045 56.007 54.000 -0.064 0.000 0.682 220 D CB -0.943 39.818 40.800 -0.066 0.000 1.068 220 D HN 1.076 nan 8.370 nan 0.000 0.429 221 G N -0.769 108.012 108.800 -0.031 0.000 2.225 221 G HA2 -0.344 3.698 3.960 0.137 0.000 0.254 221 G HA3 -0.344 3.698 3.960 0.137 0.000 0.254 221 G C 0.105 174.988 174.900 -0.029 0.000 0.988 221 G CA 0.365 45.448 45.100 -0.028 0.000 0.625 221 G HN 0.495 nan 8.290 nan 0.000 0.527 222 E N 1.684 121.863 120.200 -0.034 0.000 2.316 222 E HA 0.291 4.724 4.350 0.137 0.000 0.275 222 E C -0.461 176.137 176.600 -0.002 0.000 1.029 222 E CA -0.552 55.833 56.400 -0.025 0.000 0.871 222 E CB 0.743 30.422 29.700 -0.035 0.000 1.022 222 E HN 0.298 nan 8.360 nan 0.000 0.418 223 D N 2.492 122.897 120.400 0.008 0.000 2.414 223 D HA -0.025 4.697 4.640 0.137 0.000 0.242 223 D C 0.316 176.649 176.300 0.054 0.000 1.129 223 D CA 0.490 54.512 54.000 0.036 0.000 0.885 223 D CB 0.905 41.718 40.800 0.022 0.000 1.198 223 D HN 0.310 nan 8.370 nan 0.000 0.437 224 Q N 1.333 121.194 119.800 0.103 0.000 2.182 224 Q HA 0.086 4.508 4.340 0.137 0.000 0.270 224 Q C 1.150 177.216 176.000 0.109 0.000 0.861 224 Q CA -0.096 55.774 55.803 0.113 0.000 1.098 224 Q CB 0.566 29.412 28.738 0.179 0.000 1.188 224 Q HN 0.417 nan 8.270 nan 0.000 0.464 225 T N 1.009 115.612 114.554 0.082 0.000 2.624 225 T HA -0.193 4.239 4.350 0.137 0.000 0.268 225 T C 1.585 176.316 174.700 0.052 0.000 1.041 225 T CA 1.419 63.559 62.100 0.066 0.000 1.159 225 T CB 0.160 69.052 68.868 0.040 0.000 0.863 225 T HN 0.253 nan 8.240 nan 0.000 0.434 226 Q N 0.866 120.689 119.800 0.039 0.000 2.369 226 Q HA 0.007 4.430 4.340 0.137 0.000 0.206 226 Q C 1.138 177.154 176.000 0.027 0.000 0.963 226 Q CA 0.849 56.668 55.803 0.027 0.000 0.894 226 Q CB -0.072 28.677 28.738 0.019 0.000 0.965 226 Q HN 0.601 nan 8.270 nan 0.000 0.475 227 D N 0.134 120.557 120.400 0.038 0.000 2.395 227 D HA 0.066 4.788 4.640 0.137 0.000 0.213 227 D C -0.287 176.028 176.300 0.025 0.000 1.110 227 D CA 0.154 54.170 54.000 0.026 0.000 0.835 227 D CB 0.815 41.632 40.800 0.028 0.000 0.965 227 D HN -0.017 nan 8.370 nan 0.000 0.505 228 T N 0.976 115.566 114.554 0.059 0.000 2.767 228 T HA 0.168 4.600 4.350 0.137 0.000 0.284 228 T C -0.005 174.743 174.700 0.080 0.000 0.973 228 T CA -0.478 61.680 62.100 0.098 0.000 0.996 228 T CB 2.360 71.343 68.868 0.193 0.000 0.927 228 T HN -0.036 nan 8.240 nan 0.000 0.456 229 E N 3.222 123.482 120.200 0.100 0.000 2.167 229 E HA 0.401 4.833 4.350 0.137 0.000 0.284 229 E C -1.253 175.369 176.600 0.036 0.000 1.016 229 E CA -0.670 55.780 56.400 0.083 0.000 0.817 229 E CB 0.520 30.315 29.700 0.158 0.000 1.080 229 E HN 0.304 nan 8.360 nan 0.000 0.397 230 L N 6.419 127.580 121.223 -0.103 0.000 2.349 230 L HA 0.330 4.752 4.340 0.137 0.000 0.278 230 L C -0.821 175.817 176.870 -0.386 0.000 0.996 230 L CA -0.841 53.871 54.840 -0.214 0.000 0.825 230 L CB 1.651 43.652 42.059 -0.098 0.000 1.243 230 L HN 0.434 nan 8.230 nan 0.000 0.412 231 V N 1.193 120.693 119.914 -0.690 0.000 2.904 231 V HA 0.532 4.734 4.120 0.137 0.000 0.305 231 V C 0.277 176.159 176.094 -0.352 0.000 1.067 231 V CA -0.849 61.078 62.300 -0.623 0.000 1.044 231 V CB 1.043 32.273 31.823 -0.989 0.000 1.050 231 V HN 0.792 nan 8.190 nan 0.000 0.475 232 E N 1.305 121.367 120.200 -0.229 0.000 2.392 232 E HA 0.158 4.590 4.350 0.137 0.000 0.264 232 E C 0.060 176.605 176.600 -0.092 0.000 1.024 232 E CA -0.064 56.258 56.400 -0.131 0.000 0.903 232 E CB 0.573 30.221 29.700 -0.088 0.000 0.963 232 E HN 0.837 nan 8.360 nan 0.000 0.432 233 T N 4.024 118.559 114.554 -0.031 0.000 2.933 233 T HA 0.014 4.446 4.350 0.137 0.000 0.306 233 T C 0.307 175.060 174.700 0.089 0.000 1.045 233 T CA 0.456 62.596 62.100 0.066 0.000 1.143 233 T CB 0.056 68.971 68.868 0.078 0.000 1.003 233 T HN 0.436 nan 8.240 nan 0.000 0.540 234 R N 2.950 123.548 120.500 0.162 0.000 2.725 234 R HA 0.557 4.979 4.340 0.137 0.000 0.277 234 R C -3.305 173.127 176.300 0.219 0.000 0.987 234 R CA -2.485 53.711 56.100 0.161 0.000 0.901 234 R CB 1.478 31.831 30.300 0.089 0.000 1.207 234 R HN 0.269 nan 8.270 nan 0.000 0.463 235 P HA 0.065 nan 4.420 nan 0.000 0.276 235 P C 0.009 177.226 177.300 -0.139 0.000 1.230 235 P CA -0.100 62.916 63.100 -0.139 0.000 0.776 235 P CB 1.599 33.246 31.700 -0.089 0.000 0.888 236 A N 3.102 125.780 122.820 -0.238 0.000 2.067 236 A HA 0.268 4.670 4.320 0.137 0.000 0.217 236 A C 1.692 179.210 177.584 -0.110 0.000 1.156 236 A CA 1.459 53.421 52.037 -0.126 0.000 0.683 236 A CB -1.158 17.763 19.000 -0.131 0.000 0.808 236 A HN 0.693 nan 8.150 nan 0.000 0.455 237 G N -0.081 108.626 108.800 -0.156 0.000 2.238 237 G HA2 -0.255 3.787 3.960 0.137 0.000 0.217 237 G HA3 -0.255 3.787 3.960 0.137 0.000 0.217 237 G C 0.374 175.205 174.900 -0.114 0.000 0.996 237 G CA 0.755 45.787 45.100 -0.112 0.000 0.632 237 G HN 0.816 nan 8.290 nan 0.000 0.503 238 D N -0.047 120.272 120.400 -0.135 0.000 2.440 238 D HA 0.453 5.176 4.640 0.137 0.000 0.216 238 D C 1.658 177.884 176.300 -0.123 0.000 1.150 238 D CA 0.572 54.508 54.000 -0.106 0.000 0.832 238 D CB -0.198 40.553 40.800 -0.081 0.000 0.992 238 D HN 1.599 nan 8.370 nan 0.000 0.502 239 G N 0.032 108.721 108.800 -0.185 0.000 2.213 239 G HA2 -0.251 3.791 3.960 0.137 0.000 0.236 239 G HA3 -0.251 3.791 3.960 0.137 0.000 0.236 239 G C 0.522 175.289 174.900 -0.221 0.000 0.991 239 G CA 0.372 45.372 45.100 -0.167 0.000 0.629 239 G HN 0.808 nan 8.290 nan 0.000 0.517 240 T N -1.512 112.862 114.554 -0.301 0.000 2.910 240 T HA 0.823 5.255 4.350 0.137 0.000 0.279 240 T C -0.145 174.134 174.700 -0.701 0.000 0.989 240 T CA -0.732 61.210 62.100 -0.264 0.000 0.968 240 T CB 2.161 70.964 68.868 -0.108 0.000 1.135 240 T HN 0.430 nan 8.240 nan 0.000 0.562 241 F N -0.466 119.223 119.950 -0.435 0.000 2.631 241 F HA 0.628 5.237 4.527 0.137 0.000 0.328 241 F C 0.298 175.545 175.800 -0.921 0.000 1.067 241 F CA -1.008 56.611 58.000 -0.635 0.000 0.969 241 F CB 2.387 41.004 39.000 -0.638 0.000 1.332 241 F HN 0.576 nan 8.300 nan 0.000 0.490 242 Q N 0.877 120.552 119.800 -0.207 0.000 2.456 242 Q HA 0.636 5.058 4.340 0.137 0.000 0.283 242 Q C -1.493 174.720 176.000 0.355 0.000 1.084 242 Q CA -1.322 54.570 55.803 0.147 0.000 0.801 242 Q CB 3.831 32.723 28.738 0.257 0.000 1.434 242 Q HN 0.521 nan 8.270 nan 0.000 0.419 243 K N 1.283 121.959 120.400 0.459 0.000 2.587 243 K HA 0.468 4.870 4.320 0.137 0.000 0.276 243 K C -1.991 174.685 176.600 0.126 0.000 0.956 243 K CA -0.590 55.817 56.287 0.200 0.000 0.857 243 K CB 1.907 34.533 32.500 0.211 0.000 1.431 243 K HN 0.753 nan 8.250 nan 0.000 0.420 244 W N 0.986 122.176 121.300 -0.183 0.000 3.031 244 W HA 0.826 5.570 4.660 0.140 0.000 0.337 244 W C -1.884 174.508 176.519 -0.212 0.000 1.187 244 W CA -1.096 56.020 57.345 -0.382 0.000 1.166 244 W CB 1.365 30.204 29.460 -1.035 0.000 1.437 244 W HN 0.675 nan 8.180 nan 0.000 0.551 245 A N 1.332 124.347 122.820 0.325 0.000 2.393 245 A HA 0.886 5.288 4.320 0.137 0.000 0.306 245 A C -1.401 176.599 177.584 0.693 0.000 1.050 245 A CA -0.530 51.754 52.037 0.412 0.000 0.724 245 A CB 1.369 20.519 19.000 0.251 0.000 1.248 245 A HN 1.315 nan 8.150 nan 0.000 0.424 246 A N 1.040 124.196 122.820 0.559 0.000 2.435 246 A HA 0.861 5.263 4.320 0.137 0.000 0.304 246 A C -0.518 177.008 177.584 -0.096 0.000 1.064 246 A CA -0.177 51.997 52.037 0.228 0.000 0.727 246 A CB 1.516 20.568 19.000 0.086 0.000 1.284 246 A HN 2.222 nan 8.150 nan 0.000 0.415 247 V N -0.595 119.022 119.914 -0.494 0.000 2.789 247 V HA 0.793 4.995 4.120 0.137 0.000 0.311 247 V C -0.551 175.251 176.094 -0.486 0.000 1.073 247 V CA -0.856 61.136 62.300 -0.514 0.000 0.921 247 V CB 1.333 32.702 31.823 -0.757 0.000 1.009 247 V HN 0.690 nan 8.190 nan 0.000 0.426 248 V N 4.192 123.911 119.914 -0.325 0.000 2.406 248 V HA 0.485 4.687 4.120 0.137 0.000 0.272 248 V C 0.093 175.996 176.094 -0.318 0.000 1.043 248 V CA -0.177 61.947 62.300 -0.294 0.000 0.915 248 V CB 1.193 32.914 31.823 -0.171 0.000 0.988 248 V HN 0.753 nan 8.190 nan 0.000 0.466 249 V N 7.755 127.433 119.914 -0.394 0.000 2.555 249 V HA 0.415 4.617 4.120 0.137 0.000 0.302 249 V C -2.405 173.578 176.094 -0.186 0.000 1.038 249 V CA -2.296 59.767 62.300 -0.396 0.000 0.887 249 V CB 2.388 33.778 31.823 -0.722 0.000 0.991 249 V HN 0.692 nan 8.190 nan 0.000 0.434 250 P HA 0.085 nan 4.420 nan 0.000 0.267 250 P C -0.083 177.220 177.300 0.005 0.000 1.209 250 P CA 0.003 63.105 63.100 0.003 0.000 0.763 250 P CB 0.244 31.971 31.700 0.044 0.000 0.816 251 S N 2.616 118.324 115.700 0.014 0.000 2.575 251 S HA 0.285 4.838 4.470 0.137 0.000 0.295 251 S C 1.413 176.044 174.600 0.050 0.000 1.267 251 S CA 0.367 58.585 58.200 0.030 0.000 1.074 251 S CB -0.603 62.618 63.200 0.036 0.000 0.829 251 S HN 0.962 nan 8.310 nan 0.000 0.497 252 G N 2.665 111.501 108.800 0.061 0.000 2.195 252 G HA2 -0.230 3.812 3.960 0.137 0.000 0.224 252 G HA3 -0.230 3.812 3.960 0.137 0.000 0.224 252 G C 0.400 175.356 174.900 0.093 0.000 0.990 252 G CA 0.251 45.394 45.100 0.072 0.000 0.639 252 G HN 0.696 nan 8.290 nan 0.000 0.514 253 Q N -0.369 119.497 119.800 0.109 0.000 2.198 253 Q HA 0.293 4.715 4.340 0.137 0.000 0.209 253 Q C 1.725 177.879 176.000 0.257 0.000 0.848 253 Q CA 0.130 56.037 55.803 0.174 0.000 0.974 253 Q CB 0.364 29.230 28.738 0.214 0.000 1.115 253 Q HN 0.548 nan 8.270 nan 0.000 0.494 254 E N 1.058 121.365 120.200 0.178 0.000 2.097 254 E HA -0.253 4.179 4.350 0.137 0.000 0.196 254 E C 1.525 178.332 176.600 0.345 0.000 1.000 254 E CA 1.564 58.081 56.400 0.195 0.000 0.804 254 E CB 0.111 29.908 29.700 0.161 0.000 0.740 254 E HN 0.342 nan 8.360 nan 0.000 0.454 255 Q N 0.012 119.987 119.800 0.291 0.000 2.500 255 Q HA 0.007 4.429 4.340 0.137 0.000 0.213 255 Q C 1.406 177.543 176.000 0.229 0.000 0.974 255 Q CA 0.779 56.737 55.803 0.260 0.000 0.918 255 Q CB -0.143 28.703 28.738 0.182 0.000 0.980 255 Q HN 0.172 nan 8.270 nan 0.000 0.505 256 R N -0.621 120.021 120.500 0.237 0.000 2.193 256 R HA 0.057 4.479 4.340 0.137 0.000 0.213 256 R C -0.108 176.217 176.300 0.041 0.000 1.055 256 R CA 0.397 56.552 56.100 0.091 0.000 0.995 256 R CB 0.094 30.381 30.300 -0.022 0.000 0.893 256 R HN 0.298 nan 8.270 nan 0.000 0.459 257 Y N 0.441 120.846 120.300 0.175 0.000 2.352 257 Y HA 0.192 4.824 4.550 0.136 0.000 0.326 257 Y C 0.642 176.788 175.900 0.411 0.000 1.166 257 Y CA -0.475 57.791 58.100 0.277 0.000 1.182 257 Y CB 1.743 40.314 38.460 0.184 0.000 1.216 257 Y HN -0.108 nan 8.280 nan 0.000 0.474 258 T N -1.014 113.890 114.554 0.583 0.000 2.912 258 T HA 0.415 4.847 4.350 0.137 0.000 0.299 258 T C -1.220 173.564 174.700 0.139 0.000 1.052 258 T CA -0.885 61.428 62.100 0.355 0.000 0.996 258 T CB 1.001 69.984 68.868 0.191 0.000 1.070 258 T HN 0.784 nan 8.240 nan 0.000 0.465 259 c N 3.917 122.340 118.600 -0.295 0.000 2.295 259 c HA 0.555 5.207 4.570 0.137 0.000 0.331 259 c C -0.042 173.903 174.090 -0.242 0.000 1.280 259 c CA -0.409 55.493 56.329 -0.711 0.000 1.746 259 c CB -0.775 41.061 42.510 -1.123 0.000 2.328 259 c HN 1.075 nan 8.230 nan 0.000 0.521 260 H N 4.392 123.296 119.070 -0.276 0.000 2.476 260 H HA 0.598 5.236 4.556 0.136 0.000 0.328 260 H C -1.207 174.029 175.328 -0.154 0.000 1.073 260 H CA -0.210 55.747 56.048 -0.152 0.000 1.229 260 H CB 1.695 31.403 29.762 -0.090 0.000 1.432 260 H HN 0.590 nan 8.280 nan 0.000 0.477 261 V N 5.987 125.653 119.914 -0.412 0.000 2.444 261 V HA 0.222 4.424 4.120 0.137 0.000 0.294 261 V C -0.451 175.462 176.094 -0.303 0.000 1.022 261 V CA -0.755 61.372 62.300 -0.288 0.000 0.850 261 V CB 1.663 33.355 31.823 -0.218 0.000 0.992 261 V HN 0.754 nan 8.190 nan 0.000 0.426 262 Q N 3.967 123.654 119.800 -0.188 0.000 2.316 262 Q HA 0.632 5.055 4.340 0.137 0.000 0.264 262 Q C -0.954 175.008 176.000 -0.064 0.000 0.987 262 Q CA -0.523 55.207 55.803 -0.121 0.000 0.852 262 Q CB 2.324 31.022 28.738 -0.068 0.000 1.287 262 Q HN 0.816 nan 8.270 nan 0.000 0.448 263 H N 1.146 120.124 119.070 -0.153 0.000 3.094 263 H HA 0.038 4.676 4.556 0.137 0.000 0.346 263 H C -0.198 175.082 175.328 -0.079 0.000 1.238 263 H CA -0.228 55.732 56.048 -0.146 0.000 1.209 263 H CB 1.943 31.587 29.762 -0.197 0.000 1.911 263 H HN 0.885 nan 8.280 nan 0.000 0.540 264 E N 2.274 122.153 120.200 -0.535 0.000 2.171 264 E HA -0.117 4.315 4.350 0.137 0.000 0.197 264 E C 1.403 178.006 176.600 0.005 0.000 0.997 264 E CA 1.484 57.734 56.400 -0.251 0.000 0.810 264 E CB -0.175 29.330 29.700 -0.325 0.000 0.738 264 E HN 0.739 nan 8.360 nan 0.000 0.467 265 G N 0.153 109.122 108.800 0.282 0.000 2.920 265 G HA2 0.070 4.112 3.960 0.137 0.000 0.208 265 G HA3 0.070 4.112 3.960 0.137 0.000 0.208 265 G C 0.439 175.438 174.900 0.164 0.000 1.159 265 G CA -0.259 45.005 45.100 0.274 0.000 0.784 265 G HN 0.041 nan 8.290 nan 0.000 0.535 266 L N 1.399 122.701 121.223 0.132 0.000 2.275 266 L HA 0.277 4.699 4.340 0.137 0.000 0.288 266 L C -0.792 176.096 176.870 0.030 0.000 1.046 266 L CA -1.865 53.009 54.840 0.057 0.000 0.805 266 L CB 1.891 43.963 42.059 0.023 0.000 1.193 266 L HN -0.065 nan 8.230 nan 0.000 0.426 267 P HA -0.124 nan 4.420 nan 0.000 0.216 267 P C -0.172 177.131 177.300 0.006 0.000 1.153 267 P CA 1.427 64.536 63.100 0.016 0.000 0.858 267 P CB 0.328 32.038 31.700 0.016 0.000 0.789 268 K N -0.990 119.409 120.400 -0.002 0.000 2.477 268 K HA 0.485 4.887 4.320 0.137 0.000 0.255 268 K C -2.812 173.764 176.600 -0.041 0.000 0.952 268 K CA -2.513 53.769 56.287 -0.009 0.000 0.826 268 K CB 1.655 34.155 32.500 0.000 0.000 1.331 268 K HN -0.215 nan 8.250 nan 0.000 0.437 269 P HA 0.013 nan 4.420 nan 0.000 0.267 269 P C -0.756 176.409 177.300 -0.224 0.000 1.200 269 P CA 0.063 63.046 63.100 -0.195 0.000 0.772 269 P CB 0.444 32.010 31.700 -0.224 0.000 0.855 270 L N 2.060 123.110 121.223 -0.289 0.000 2.357 270 L HA 0.374 4.796 4.340 0.137 0.000 0.273 270 L C 0.545 177.284 176.870 -0.218 0.000 1.080 270 L CA -0.043 54.684 54.840 -0.188 0.000 0.803 270 L CB 0.915 42.896 42.059 -0.131 0.000 1.174 270 L HN 0.286 nan 8.230 nan 0.000 0.443 271 T N 3.782 118.305 114.554 -0.051 0.000 2.815 271 T HA 0.596 5.029 4.350 0.137 0.000 0.289 271 T C -0.511 174.203 174.700 0.024 0.000 1.000 271 T CA -0.424 61.700 62.100 0.041 0.000 0.958 271 T CB 1.054 70.000 68.868 0.130 0.000 0.944 271 T HN 0.112 nan 8.240 nan 0.000 0.442 272 L N 4.157 125.384 121.223 0.006 0.000 2.334 272 L HA 0.760 5.182 4.340 0.137 0.000 0.273 272 L C 0.195 177.128 176.870 0.104 0.000 1.013 272 L CA -0.686 54.175 54.840 0.034 0.000 0.816 272 L CB 1.574 43.636 42.059 0.005 0.000 1.278 272 L HN 0.626 nan 8.230 nan 0.000 0.431 273 R N 0.953 121.549 120.500 0.159 0.000 2.698 273 R HA 0.332 4.754 4.340 0.137 0.000 0.275 273 R C -1.487 174.986 176.300 0.289 0.000 1.001 273 R CA -0.750 55.510 56.100 0.267 0.000 0.896 273 R CB 1.285 31.714 30.300 0.216 0.000 1.218 273 R HN 0.640 nan 8.270 nan 0.000 0.462 274 W N 5.127 126.556 121.300 0.215 0.000 2.659 274 W HA 0.100 4.843 4.660 0.137 0.000 0.342 274 W C -0.861 175.724 176.519 0.110 0.000 1.287 274 W CA 0.806 58.248 57.345 0.162 0.000 1.460 274 W CB 0.437 30.006 29.460 0.180 0.000 1.503 274 W HN 0.924 nan 8.180 nan 0.000 0.483 275 E N 0.000 120.065 120.200 -0.225 0.000 2.725 275 E HA 0.000 4.432 4.350 0.137 0.000 0.291 275 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 275 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440