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 3h9s_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.745 174.900 -0.259 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 2 S N 0.558 116.106 115.700 -0.254 0.000 2.584 2 S HA 0.589 5.058 4.470 -0.001 0.000 0.270 2 S C -0.482 173.821 174.600 -0.494 0.000 1.346 2 S CA -0.075 57.988 58.200 -0.228 0.000 1.018 2 S CB 0.311 63.442 63.200 -0.115 0.000 0.899 2 S HN 0.506 nan 8.310 nan 0.000 0.542 3 H N -0.277 118.795 119.070 0.004 0.000 2.949 3 H HA 0.660 5.215 4.556 -0.001 0.000 0.356 3 H C -0.475 174.858 175.328 0.010 0.000 1.212 3 H CA -0.647 55.384 56.048 -0.027 0.000 1.136 3 H CB 1.842 31.511 29.762 -0.155 0.000 1.869 3 H HN 0.682 nan 8.280 nan 0.000 0.556 4 S N 0.790 116.609 115.700 0.197 0.000 2.556 4 S HA 0.580 5.050 4.470 -0.001 0.000 0.271 4 S C -0.964 173.770 174.600 0.222 0.000 1.135 4 S CA -0.946 57.373 58.200 0.199 0.000 0.858 4 S CB 2.452 65.786 63.200 0.223 0.000 1.114 4 S HN 0.605 nan 8.310 nan 0.000 0.468 5 M N 2.830 122.582 119.600 0.253 0.000 2.197 5 M HA 0.585 5.064 4.480 -0.001 0.000 0.301 5 M C -1.424 175.090 176.300 0.358 0.000 0.987 5 M CA -0.334 55.157 55.300 0.318 0.000 0.921 5 M CB 1.381 34.186 32.600 0.343 0.000 1.569 5 M HN 0.854 nan 8.290 nan 0.000 0.431 6 R N 3.651 124.347 120.500 0.326 0.000 2.686 6 R HA 0.529 4.869 4.340 -0.001 0.000 0.283 6 R C -1.996 174.312 176.300 0.014 0.000 0.978 6 R CA -0.734 55.487 56.100 0.201 0.000 0.897 6 R CB 2.276 32.632 30.300 0.094 0.000 1.192 6 R HN 0.643 nan 8.270 nan 0.000 0.457 7 Y N 1.360 121.551 120.300 -0.181 0.000 2.376 7 Y HA 0.439 4.988 4.550 -0.001 0.000 0.340 7 Y C -0.644 174.805 175.900 -0.751 0.000 0.965 7 Y CA -0.593 57.270 58.100 -0.394 0.000 1.078 7 Y CB 1.556 39.745 38.460 -0.451 0.000 1.193 7 Y HN 0.401 nan 8.280 nan 0.000 0.452 8 F N 3.540 123.215 119.950 -0.459 0.000 2.495 8 F HA 0.629 5.156 4.527 -0.000 0.000 0.327 8 F C -1.043 174.373 175.800 -0.641 0.000 1.103 8 F CA -1.090 56.706 58.000 -0.339 0.000 0.949 8 F CB 1.214 40.140 39.000 -0.124 0.000 1.142 8 F HN 0.211 nan 8.300 nan 0.000 0.457 9 F N 0.530 120.550 119.950 0.118 0.000 2.547 9 F HA 0.585 5.111 4.527 -0.001 0.000 0.316 9 F C -0.214 175.565 175.800 -0.034 0.000 1.121 9 F CA -0.805 57.183 58.000 -0.020 0.000 0.911 9 F CB 2.404 41.433 39.000 0.049 0.000 1.179 9 F HN 0.209 nan 8.300 nan 0.000 0.443 10 T N 1.502 116.077 114.554 0.035 0.000 2.841 10 T HA 0.470 4.820 4.350 -0.001 0.000 0.285 10 T C -0.915 173.853 174.700 0.114 0.000 0.991 10 T CA -0.735 61.400 62.100 0.058 0.000 0.966 10 T CB 1.692 70.567 68.868 0.012 0.000 0.962 10 T HN 0.476 nan 8.240 nan 0.000 0.438 11 S N 2.197 118.006 115.700 0.183 0.000 2.552 11 S HA 0.691 5.160 4.470 -0.001 0.000 0.314 11 S C -0.758 173.955 174.600 0.188 0.000 1.099 11 S CA -0.629 57.727 58.200 0.261 0.000 1.070 11 S CB 0.964 64.365 63.200 0.335 0.000 0.998 11 S HN 0.669 nan 8.310 nan 0.000 0.474 12 V N 4.885 124.892 119.914 0.155 0.000 2.531 12 V HA 0.848 4.967 4.120 -0.001 0.000 0.301 12 V C -0.144 176.015 176.094 0.109 0.000 1.034 12 V CA -0.525 61.842 62.300 0.111 0.000 0.865 12 V CB 1.740 33.596 31.823 0.055 0.000 0.995 12 V HN 0.909 nan 8.190 nan 0.000 0.424 13 S N 6.186 121.955 115.700 0.115 0.000 2.617 13 S HA 0.632 5.102 4.470 -0.001 0.000 0.269 13 S C -0.048 174.596 174.600 0.073 0.000 1.292 13 S CA -0.731 57.536 58.200 0.111 0.000 1.010 13 S CB 1.106 64.396 63.200 0.150 0.000 0.944 13 S HN 0.895 nan 8.310 nan 0.000 0.536 14 R N 1.455 121.994 120.500 0.065 0.000 2.585 14 R HA 0.307 4.647 4.340 -0.001 0.000 0.278 14 R C -2.894 173.430 176.300 0.041 0.000 1.663 14 R CA -1.663 54.463 56.100 0.042 0.000 1.592 14 R CB 1.209 31.532 30.300 0.037 0.000 1.200 14 R HN 0.568 nan 8.270 nan 0.000 0.611 15 P HA -0.031 nan 4.420 nan 0.000 0.261 15 P C 0.765 178.083 177.300 0.030 0.000 1.203 15 P CA 1.018 64.144 63.100 0.044 0.000 0.767 15 P CB 0.820 32.551 31.700 0.050 0.000 0.785 16 G N 3.891 112.708 108.800 0.029 0.000 2.148 16 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 16 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 16 G C 0.634 175.545 174.900 0.018 0.000 0.981 16 G CA -0.151 44.962 45.100 0.021 0.000 0.670 16 G HN 0.590 nan 8.290 nan 0.000 0.528 17 R N -0.538 119.975 120.500 0.021 0.000 2.642 17 R HA 0.485 4.824 4.340 -0.001 0.000 0.435 17 R C 1.252 177.566 176.300 0.024 0.000 1.046 17 R CA 0.505 56.615 56.100 0.018 0.000 1.103 17 R CB 0.593 30.901 30.300 0.014 0.000 1.425 17 R HN 1.453 nan 8.270 nan 0.000 0.586 18 G N 1.059 109.875 108.800 0.027 0.000 2.499 18 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.232 18 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.232 18 G C -0.865 174.060 174.900 0.040 0.000 1.251 18 G CA -0.755 44.363 45.100 0.031 0.000 0.917 18 G HN 0.161 nan 8.290 nan 0.000 0.580 19 E N 2.104 122.331 120.200 0.044 0.000 2.354 19 E HA 0.450 4.800 4.350 -0.001 0.000 0.269 19 E C -1.917 174.727 176.600 0.073 0.000 1.036 19 E CA -1.563 54.870 56.400 0.056 0.000 0.876 19 E CB 0.293 30.026 29.700 0.056 0.000 1.009 19 E HN 0.366 nan 8.360 nan 0.000 0.416 20 P HA -0.023 nan 4.420 nan 0.000 0.266 20 P C 0.035 177.418 177.300 0.138 0.000 1.193 20 P CA 0.062 63.231 63.100 0.114 0.000 0.770 20 P CB 0.431 32.215 31.700 0.139 0.000 0.836 21 R N 2.189 122.765 120.500 0.126 0.000 2.537 21 R HA 0.311 4.651 4.340 -0.001 0.000 0.280 21 R C -1.053 175.390 176.300 0.237 0.000 1.058 21 R CA 0.211 56.391 56.100 0.133 0.000 1.057 21 R CB -0.243 30.098 30.300 0.070 0.000 0.973 21 R HN 0.344 nan 8.270 nan 0.000 0.438 22 F N 5.718 125.708 119.950 0.067 0.000 2.518 22 F HA 0.565 5.091 4.527 -0.001 0.000 0.323 22 F C -1.343 174.524 175.800 0.111 0.000 1.129 22 F CA -1.234 56.830 58.000 0.107 0.000 0.920 22 F CB 1.117 40.228 39.000 0.185 0.000 1.160 22 F HN 0.417 nan 8.300 nan 0.000 0.440 23 I N 5.092 125.284 120.570 -0.629 0.000 2.534 23 I HA 0.692 4.861 4.170 -0.001 0.000 0.288 23 I C -1.045 174.713 176.117 -0.598 0.000 1.077 23 I CA -0.667 60.346 61.300 -0.480 0.000 1.051 23 I CB 1.943 39.807 38.000 -0.227 0.000 1.234 23 I HN 0.771 nan 8.210 nan 0.000 0.425 24 A N 6.051 128.612 122.820 -0.431 0.000 2.386 24 A HA 0.932 5.251 4.320 -0.001 0.000 0.311 24 A C -1.374 176.051 177.584 -0.264 0.000 1.068 24 A CA -0.546 51.262 52.037 -0.382 0.000 0.743 24 A CB 1.841 20.721 19.000 -0.200 0.000 1.258 24 A HN 0.391 nan 8.150 nan 0.000 0.429 25 V N 1.071 120.803 119.914 -0.303 0.000 2.686 25 V HA 0.727 4.846 4.120 -0.001 0.000 0.306 25 V C 0.519 176.433 176.094 -0.300 0.000 1.065 25 V CA -0.171 61.980 62.300 -0.248 0.000 0.894 25 V CB 2.127 33.874 31.823 -0.127 0.000 1.004 25 V HN 1.304 nan 8.190 nan 0.000 0.424 26 G N 2.419 110.853 108.800 -0.610 0.000 2.388 26 G HA2 0.683 4.642 3.960 -0.001 0.000 0.330 26 G HA3 0.683 4.642 3.960 -0.001 0.000 0.330 26 G C -1.822 172.639 174.900 -0.733 0.000 1.142 26 G CA -0.332 44.165 45.100 -1.006 0.000 0.908 26 G HN 0.471 nan 8.290 nan 0.000 0.473 27 Y N 0.302 120.590 120.300 -0.020 0.000 2.442 27 Y HA 0.482 5.031 4.550 -0.001 0.000 0.344 27 Y C -0.212 175.964 175.900 0.460 0.000 0.976 27 Y CA -0.719 57.578 58.100 0.327 0.000 1.040 27 Y CB 2.939 41.577 38.460 0.297 0.000 1.228 27 Y HN 0.374 nan 8.280 nan 0.000 0.451 28 V N 4.553 124.818 119.914 0.584 0.000 2.384 28 V HA 0.295 4.415 4.120 -0.001 0.000 0.287 28 V C -0.254 176.076 176.094 0.394 0.000 1.020 28 V CA -0.654 61.862 62.300 0.361 0.000 0.850 28 V CB 0.999 32.914 31.823 0.155 0.000 0.987 28 V HN 0.998 nan 8.190 nan 0.000 0.436 29 D N 3.526 124.125 120.400 0.332 0.000 4.072 29 D HA -0.240 4.399 4.640 -0.001 0.000 0.146 29 D C 0.613 177.103 176.300 0.316 0.000 0.777 29 D CA 2.011 56.184 54.000 0.287 0.000 1.099 29 D CB -0.396 40.581 40.800 0.294 0.000 0.497 29 D HN 0.725 nan 8.370 nan 0.000 0.483 30 D N 0.289 120.919 120.400 0.384 0.000 2.402 30 D HA 0.146 4.786 4.640 -0.001 0.000 0.216 30 D C -0.197 176.529 176.300 0.709 0.000 1.128 30 D CA 0.363 54.635 54.000 0.453 0.000 0.833 30 D CB 0.353 41.341 40.800 0.314 0.000 0.971 30 D HN 0.073 nan 8.370 nan 0.000 0.503 31 T N 1.215 116.168 114.554 0.665 0.000 2.749 31 T HA 0.166 4.516 4.350 -0.001 0.000 0.287 31 T C 0.050 174.983 174.700 0.387 0.000 0.970 31 T CA -0.494 61.901 62.100 0.492 0.000 0.980 31 T CB 2.276 71.391 68.868 0.411 0.000 0.924 31 T HN -0.050 nan 8.240 nan 0.000 0.456 32 Q N 2.583 122.416 119.800 0.055 0.000 2.327 32 Q HA 0.300 4.639 4.340 -0.001 0.000 0.254 32 Q C -0.202 175.711 176.000 -0.144 0.000 0.952 32 Q CA -0.207 55.333 55.803 -0.439 0.000 0.884 32 Q CB 0.395 28.790 28.738 -0.571 0.000 1.224 32 Q HN 0.832 nan 8.270 nan 0.000 0.422 33 F N 2.154 121.886 119.950 -0.364 0.000 2.784 33 F HA 0.301 4.827 4.527 -0.001 0.000 0.316 33 F C -0.482 175.143 175.800 -0.292 0.000 1.026 33 F CA -0.305 57.450 58.000 -0.409 0.000 1.188 33 F CB 0.358 39.022 39.000 -0.560 0.000 0.999 33 F HN 0.194 nan 8.300 nan 0.000 0.605 34 V N 0.668 120.116 119.914 -0.777 0.000 3.114 34 V HA 0.920 5.039 4.120 -0.001 0.000 0.308 34 V C -1.121 174.781 176.094 -0.321 0.000 1.168 34 V CA -1.154 60.910 62.300 -0.394 0.000 1.015 34 V CB 1.931 33.596 31.823 -0.263 0.000 1.050 34 V HN 0.580 nan 8.190 nan 0.000 0.433 35 R N 1.556 121.979 120.500 -0.129 0.000 2.707 35 R HA 0.854 5.193 4.340 -0.001 0.000 0.272 35 R C -1.888 174.448 176.300 0.059 0.000 1.011 35 R CA -0.577 55.465 56.100 -0.097 0.000 0.893 35 R CB 1.665 31.877 30.300 -0.147 0.000 1.233 35 R HN 0.944 nan 8.270 nan 0.000 0.464 36 F N 1.106 120.981 119.950 -0.125 0.000 2.569 36 F HA 0.547 5.074 4.527 -0.000 0.000 0.312 36 F C -1.609 174.115 175.800 -0.127 0.000 1.109 36 F CA -0.656 57.299 58.000 -0.075 0.000 0.919 36 F CB 2.396 41.398 39.000 0.003 0.000 1.211 36 F HN 0.706 nan 8.300 nan 0.000 0.446 37 D N 2.438 122.444 120.400 -0.657 0.000 2.757 37 D HA 0.189 4.828 4.640 -0.001 0.000 0.249 37 D C 0.523 176.389 176.300 -0.724 0.000 1.168 37 D CA -0.016 53.687 54.000 -0.493 0.000 0.870 37 D CB 2.296 42.912 40.800 -0.307 0.000 1.411 37 D HN 0.547 nan 8.370 nan 0.000 0.525 38 S N 2.403 117.892 115.700 -0.352 0.000 2.469 38 S HA -0.146 4.323 4.470 -0.001 0.000 0.238 38 S C 0.793 175.318 174.600 -0.126 0.000 0.998 38 S CA 0.936 59.054 58.200 -0.137 0.000 0.957 38 S CB 0.084 63.390 63.200 0.176 0.000 0.764 38 S HN 0.376 nan 8.310 nan 0.000 0.514 39 D N 1.830 122.145 120.400 -0.143 0.000 2.346 39 D HA 0.435 5.074 4.640 -0.001 0.000 0.206 39 D C 1.062 177.284 176.300 -0.130 0.000 1.001 39 D CA 0.688 54.627 54.000 -0.102 0.000 0.871 39 D CB -0.087 40.668 40.800 -0.075 0.000 0.943 39 D HN 0.598 nan 8.370 nan 0.000 0.518 40 A N 0.548 123.249 122.820 -0.200 0.000 2.346 40 A HA 0.512 4.832 4.320 -0.001 0.000 0.255 40 A C 1.692 179.192 177.584 -0.140 0.000 1.113 40 A CA 0.362 52.293 52.037 -0.176 0.000 0.798 40 A CB 0.194 19.064 19.000 -0.218 0.000 1.073 40 A HN 0.139 nan 8.150 nan 0.000 0.502 41 A N 0.226 122.982 122.820 -0.107 0.000 1.858 41 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 41 A C 2.477 180.026 177.584 -0.058 0.000 1.190 41 A CA 2.668 54.662 52.037 -0.072 0.000 0.617 41 A CB -1.361 17.601 19.000 -0.063 0.000 0.827 41 A HN 1.653 nan 8.150 nan 0.000 0.443 42 S N -2.557 113.104 115.700 -0.065 0.000 2.383 42 S HA -0.095 4.375 4.470 -0.001 0.000 0.227 42 S C 1.070 175.684 174.600 0.023 0.000 1.026 42 S CA 1.420 59.602 58.200 -0.029 0.000 0.981 42 S CB -0.199 62.975 63.200 -0.043 0.000 0.818 42 S HN 0.580 nan 8.310 nan 0.000 0.472 43 Q N 0.410 120.221 119.800 0.018 0.000 2.502 43 Q HA -0.121 4.219 4.340 -0.001 0.000 0.273 43 Q C -0.551 175.690 176.000 0.402 0.000 1.127 43 Q CA 0.786 56.690 55.803 0.168 0.000 0.952 43 Q CB -1.621 27.201 28.738 0.141 0.000 1.333 43 Q HN 0.797 nan 8.270 nan 0.000 0.494 44 R N -0.798 119.901 120.500 0.331 0.000 2.854 44 R HA 0.617 4.957 4.340 -0.001 0.000 0.271 44 R C -0.169 176.406 176.300 0.459 0.000 0.994 44 R CA -1.378 54.928 56.100 0.344 0.000 0.945 44 R CB 0.837 31.226 30.300 0.148 0.000 1.194 44 R HN 0.192 nan 8.270 nan 0.000 0.476 45 M N 1.628 121.460 119.600 0.385 0.000 2.239 45 M HA 0.085 4.564 4.480 -0.001 0.000 0.348 45 M C -0.669 175.760 176.300 0.216 0.000 1.239 45 M CA 1.135 56.657 55.300 0.370 0.000 1.114 45 M CB 0.413 33.222 32.600 0.348 0.000 1.641 45 M HN 0.415 nan 8.290 nan 0.000 0.453 46 E N 5.750 126.007 120.200 0.096 0.000 2.288 46 E HA 0.517 4.866 4.350 -0.001 0.000 0.268 46 E C -2.574 173.924 176.600 -0.170 0.000 0.885 46 E CA -2.094 54.198 56.400 -0.181 0.000 0.767 46 E CB 1.651 31.270 29.700 -0.137 0.000 1.220 46 E HN 0.470 nan 8.360 nan 0.000 0.427 47 P HA 0.190 nan 4.420 nan 0.000 0.275 47 P C -0.304 176.905 177.300 -0.152 0.000 1.228 47 P CA -0.377 62.645 63.100 -0.130 0.000 0.786 47 P CB 0.917 32.500 31.700 -0.194 0.000 0.927 48 R N 0.634 121.037 120.500 -0.162 0.000 2.582 48 R HA 0.575 4.914 4.340 -0.001 0.000 0.453 48 R C -0.582 175.585 176.300 -0.221 0.000 0.969 48 R CA -0.255 55.733 56.100 -0.188 0.000 1.113 48 R CB 0.735 30.911 30.300 -0.207 0.000 1.507 48 R HN 0.626 nan 8.270 nan 0.000 0.587 49 A N 0.260 122.899 122.820 -0.302 0.000 2.566 49 A HA 0.564 4.883 4.320 -0.001 0.000 0.297 49 A C -2.403 174.929 177.584 -0.420 0.000 1.059 49 A CA -0.953 50.819 52.037 -0.442 0.000 0.691 49 A CB 1.718 20.161 19.000 -0.929 0.000 1.282 49 A HN -0.151 nan 8.150 nan 0.000 0.401 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.246 178.532 177.300 -0.024 0.000 1.153 50 P CA 1.796 64.854 63.100 -0.071 0.000 0.858 50 P CB -0.061 31.670 31.700 0.052 0.000 0.789 51 W N -1.833 119.483 121.300 0.026 0.000 3.180 51 W HA 0.241 4.900 4.660 -0.002 0.000 0.254 51 W C 0.858 177.395 176.519 0.030 0.000 1.318 51 W CA 0.021 57.379 57.345 0.022 0.000 1.608 51 W CB -0.851 28.609 29.460 0.000 0.000 1.124 51 W HN -0.041 nan 8.180 nan 0.000 0.694 52 I N 1.084 121.559 120.570 -0.160 0.000 4.227 52 I HA 0.013 4.182 4.170 -0.001 0.000 0.334 52 I C 1.566 177.768 176.117 0.141 0.000 1.341 52 I CA 0.266 61.502 61.300 -0.105 0.000 1.123 52 I CB 0.248 37.971 38.000 -0.461 0.000 1.097 52 I HN -0.095 nan 8.210 nan 0.000 0.399 53 E N 0.870 121.150 120.200 0.134 0.000 2.274 53 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 53 E C 1.610 178.346 176.600 0.227 0.000 0.996 53 E CA 0.822 57.347 56.400 0.210 0.000 0.840 53 E CB 0.098 29.838 29.700 0.068 0.000 0.772 53 E HN 0.681 nan 8.360 nan 0.000 0.491 54 Q N 0.883 120.780 119.800 0.162 0.000 2.472 54 Q HA 0.004 4.343 4.340 -0.001 0.000 0.208 54 Q C 0.205 176.276 176.000 0.119 0.000 0.958 54 Q CA 0.409 56.294 55.803 0.136 0.000 0.932 54 Q CB 0.079 28.889 28.738 0.119 0.000 1.007 54 Q HN -0.027 nan 8.270 nan 0.000 0.508 55 E N 1.832 122.076 120.200 0.072 0.000 2.392 55 E HA 0.178 4.528 4.350 -0.001 0.000 0.264 55 E C 0.315 176.994 176.600 0.132 0.000 1.024 55 E CA 0.443 56.800 56.400 -0.072 0.000 0.903 55 E CB 0.800 30.070 29.700 -0.716 0.000 0.963 55 E HN 0.372 nan 8.360 nan 0.000 0.432 56 G N 2.710 111.594 108.800 0.139 0.000 2.621 56 G HA2 0.143 4.103 3.960 -0.001 0.000 0.271 56 G HA3 0.143 4.103 3.960 -0.001 0.000 0.271 56 G C -1.582 173.508 174.900 0.317 0.000 1.236 56 G CA -0.930 44.301 45.100 0.218 0.000 0.958 56 G HN 0.292 nan 8.290 nan 0.000 0.512 57 P HA -0.119 nan 4.420 nan 0.000 0.216 57 P C 1.826 179.282 177.300 0.260 0.000 1.150 57 P CA 1.517 64.801 63.100 0.307 0.000 0.837 57 P CB 0.198 32.013 31.700 0.193 0.000 0.786 58 E N -0.731 119.584 120.200 0.192 0.000 2.152 58 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 58 E C 2.008 178.673 176.600 0.109 0.000 0.983 58 E CA 1.185 57.667 56.400 0.137 0.000 0.818 58 E CB -1.503 28.266 29.700 0.115 0.000 0.758 58 E HN 0.314 nan 8.360 nan 0.000 0.467 59 Y N 0.546 120.826 120.300 -0.033 0.000 2.114 59 Y HA -0.199 4.350 4.550 -0.002 0.000 0.284 59 Y C 1.969 177.736 175.900 -0.222 0.000 1.143 59 Y CA 2.315 60.290 58.100 -0.209 0.000 1.135 59 Y CB -0.554 37.671 38.460 -0.392 0.000 0.980 59 Y HN -0.017 nan 8.280 nan 0.000 0.499 60 W N 0.644 122.089 121.300 0.243 0.000 2.388 60 W HA -0.124 4.537 4.660 0.001 0.000 0.294 60 W C 2.070 178.606 176.519 0.028 0.000 1.212 60 W CA 0.869 58.295 57.345 0.135 0.000 1.271 60 W CB -0.362 29.203 29.460 0.175 0.000 1.126 60 W HN 0.051 nan 8.180 nan 0.000 0.535 61 D N -0.311 120.228 120.400 0.232 0.000 2.144 61 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 61 D C 2.341 178.655 176.300 0.024 0.000 0.984 61 D CA 1.732 55.803 54.000 0.118 0.000 0.834 61 D CB -1.078 39.782 40.800 0.100 0.000 0.955 61 D HN 0.210 nan 8.370 nan 0.000 0.465 62 G N 1.151 109.925 108.800 -0.043 0.000 2.453 62 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.215 62 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.215 62 G C 1.498 176.285 174.900 -0.188 0.000 1.201 62 G CA 0.462 45.483 45.100 -0.132 0.000 0.784 62 G HN 0.117 nan 8.290 nan 0.000 0.545 63 E N 0.501 120.522 120.200 -0.299 0.000 2.118 63 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 63 E C 2.738 179.257 176.600 -0.134 0.000 0.992 63 E CA 1.427 57.663 56.400 -0.273 0.000 0.804 63 E CB -0.895 28.596 29.700 -0.348 0.000 0.741 63 E HN 0.351 nan 8.360 nan 0.000 0.458 64 T N 1.081 115.613 114.554 -0.036 0.000 2.674 64 T HA -0.167 4.182 4.350 -0.001 0.000 0.265 64 T C 1.965 176.596 174.700 -0.116 0.000 1.039 64 T CA 1.521 63.595 62.100 -0.044 0.000 1.150 64 T CB -0.144 68.765 68.868 0.069 0.000 0.864 64 T HN 0.170 nan 8.240 nan 0.000 0.427 65 R N 0.950 121.406 120.500 -0.072 0.000 2.083 65 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 65 R C 2.291 178.537 176.300 -0.090 0.000 1.137 65 R CA 1.637 57.693 56.100 -0.072 0.000 0.951 65 R CB -0.083 30.188 30.300 -0.049 0.000 0.851 65 R HN 0.216 nan 8.270 nan 0.000 0.434 66 K N -0.471 119.868 120.400 -0.102 0.000 2.148 66 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 66 K C 1.813 178.395 176.600 -0.029 0.000 1.050 66 K CA 1.015 57.266 56.287 -0.060 0.000 0.942 66 K CB -0.063 32.375 32.500 -0.104 0.000 0.724 66 K HN 0.041 nan 8.250 nan 0.000 0.446 67 V N 0.473 120.273 119.914 -0.189 0.000 2.788 67 V HA -0.153 3.966 4.120 -0.001 0.000 0.251 67 V C 1.650 177.625 176.094 -0.198 0.000 1.068 67 V CA 1.498 63.669 62.300 -0.215 0.000 1.090 67 V CB -0.064 31.584 31.823 -0.293 0.000 0.710 67 V HN 0.185 nan 8.190 nan 0.000 0.467 68 K N 0.152 120.378 120.400 -0.290 0.000 2.097 68 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 68 K C 2.204 178.732 176.600 -0.120 0.000 1.049 68 K CA 1.510 57.670 56.287 -0.211 0.000 0.933 68 K CB -0.442 31.972 32.500 -0.143 0.000 0.717 68 K HN 0.548 nan 8.250 nan 0.000 0.442 69 A N 0.526 123.307 122.820 -0.066 0.000 1.877 69 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 69 A C 1.721 179.271 177.584 -0.056 0.000 1.186 69 A CA 1.796 53.802 52.037 -0.052 0.000 0.620 69 A CB -0.854 18.124 19.000 -0.037 0.000 0.822 69 A HN 0.309 nan 8.150 nan 0.000 0.443 70 H N -0.435 118.540 119.070 -0.159 0.000 2.319 70 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 70 H C 2.642 177.780 175.328 -0.317 0.000 1.097 70 H CA 1.695 57.661 56.048 -0.136 0.000 1.285 70 H CB -0.425 29.315 29.762 -0.036 0.000 1.368 70 H HN 0.517 nan 8.280 nan 0.000 0.495 71 S N -0.345 114.979 115.700 -0.627 0.000 2.353 71 S HA -0.240 4.229 4.470 -0.001 0.000 0.222 71 S C 2.182 176.527 174.600 -0.425 0.000 1.035 71 S CA 1.411 58.921 58.200 -1.151 0.000 1.025 71 S CB -0.140 62.677 63.200 -0.640 0.000 0.902 71 S HN 0.399 nan 8.310 nan 0.000 0.440 72 Q N 0.154 119.816 119.800 -0.230 0.000 2.135 72 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 72 Q C 2.482 178.420 176.000 -0.103 0.000 0.981 72 Q CA 1.996 57.724 55.803 -0.125 0.000 0.856 72 Q CB -0.915 27.764 28.738 -0.097 0.000 0.902 72 Q HN 0.833 nan 8.270 nan 0.000 0.425 73 T N -1.459 113.024 114.554 -0.118 0.000 2.812 73 T HA -0.135 4.215 4.350 -0.001 0.000 0.264 73 T C 1.583 176.207 174.700 -0.126 0.000 1.042 73 T CA 0.982 63.000 62.100 -0.137 0.000 1.140 73 T CB -0.277 68.472 68.868 -0.199 0.000 0.870 73 T HN 0.373 nan 8.240 nan 0.000 0.445 74 H N 0.683 119.702 119.070 -0.083 0.000 2.390 74 H HA -0.035 4.521 4.556 -0.001 0.000 0.298 74 H C 2.648 177.973 175.328 -0.004 0.000 1.106 74 H CA 1.650 57.695 56.048 -0.005 0.000 1.297 74 H CB -0.148 29.614 29.762 0.001 0.000 1.375 74 H HN 0.382 nan 8.280 nan 0.000 0.509 75 R N 0.588 121.120 120.500 0.053 0.000 2.091 75 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 75 R C 2.349 178.652 176.300 0.004 0.000 1.136 75 R CA 1.293 57.412 56.100 0.030 0.000 0.959 75 R CB -0.051 30.248 30.300 -0.002 0.000 0.856 75 R HN 0.072 nan 8.270 nan 0.000 0.437 76 V N 1.090 120.985 119.914 -0.031 0.000 2.488 76 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 76 V C 1.459 177.501 176.094 -0.087 0.000 1.046 76 V CA 1.663 63.927 62.300 -0.061 0.000 1.053 76 V CB -0.318 31.460 31.823 -0.075 0.000 0.679 76 V HN 0.307 nan 8.190 nan 0.000 0.458 77 D N 0.226 120.581 120.400 -0.075 0.000 2.178 77 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 77 D C 2.083 178.330 176.300 -0.088 0.000 0.980 77 D CA 1.125 55.066 54.000 -0.098 0.000 0.842 77 D CB -0.128 40.655 40.800 -0.028 0.000 0.948 77 D HN 0.336 nan 8.370 nan 0.000 0.472 78 L N 0.398 121.625 121.223 0.007 0.000 2.056 78 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 78 L C 2.555 179.413 176.870 -0.020 0.000 1.078 78 L CA 1.424 56.298 54.840 0.057 0.000 0.749 78 L CB -0.506 41.634 42.059 0.136 0.000 0.901 78 L HN 0.074 nan 8.230 nan 0.000 0.433 79 G N -1.496 107.277 108.800 -0.045 0.000 2.422 79 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 79 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 79 G C 1.575 176.377 174.900 -0.163 0.000 1.140 79 G CA 1.151 46.207 45.100 -0.073 0.000 0.775 79 G HN 0.269 nan 8.290 nan 0.000 0.545 80 T N 1.208 115.606 114.554 -0.261 0.000 2.770 80 T HA 0.025 4.375 4.350 -0.001 0.000 0.263 80 T C 2.411 176.713 174.700 -0.663 0.000 1.039 80 T CA 0.659 62.470 62.100 -0.482 0.000 1.142 80 T CB -0.155 68.373 68.868 -0.568 0.000 0.868 80 T HN 0.145 nan 8.240 nan 0.000 0.435 81 L N 0.663 121.575 121.223 -0.518 0.000 2.141 81 L HA 0.027 4.366 4.340 -0.001 0.000 0.209 81 L C 2.845 179.627 176.870 -0.146 0.000 1.094 81 L CA 1.017 55.596 54.840 -0.436 0.000 0.763 81 L CB -0.480 41.118 42.059 -0.768 0.000 0.908 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 R N 0.637 121.061 120.500 -0.127 0.000 2.092 82 R HA -0.129 4.211 4.340 -0.001 0.000 0.231 82 R C 2.157 178.456 176.300 -0.001 0.000 1.119 82 R CA 1.487 57.564 56.100 -0.038 0.000 0.970 82 R CB -0.394 29.885 30.300 -0.034 0.000 0.864 82 R HN 0.364 nan 8.270 nan 0.000 0.440 83 G N -0.368 108.395 108.800 -0.062 0.000 2.422 83 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 83 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 83 G C 0.994 175.926 174.900 0.054 0.000 1.140 83 G CA 0.273 45.357 45.100 -0.026 0.000 0.775 83 G HN 0.281 nan 8.290 nan 0.000 0.545 84 Y N -0.437 119.776 120.300 -0.144 0.000 2.314 84 Y HA 0.092 4.642 4.550 -0.001 0.000 0.293 84 Y C 1.878 177.544 175.900 -0.390 0.000 1.129 84 Y CA -0.087 57.831 58.100 -0.303 0.000 1.201 84 Y CB -0.295 37.891 38.460 -0.458 0.000 0.999 84 Y HN 0.326 nan 8.280 nan 0.000 0.541 85 Y N -1.025 119.341 120.300 0.109 0.000 2.467 85 Y HA 0.151 4.701 4.550 -0.001 0.000 0.250 85 Y C 0.972 176.907 175.900 0.059 0.000 1.155 85 Y CA -0.136 58.013 58.100 0.081 0.000 1.249 85 Y CB -0.062 38.460 38.460 0.104 0.000 1.146 85 Y HN -0.007 nan 8.280 nan 0.000 0.524 86 N N 1.327 120.122 118.700 0.158 0.000 2.754 86 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 86 N C -0.807 174.768 175.510 0.108 0.000 1.093 86 N CA 0.541 53.653 53.050 0.103 0.000 0.699 86 N CB -1.046 37.488 38.487 0.079 0.000 1.016 86 N HN 0.469 nan 8.380 nan 0.000 0.552 87 Q N -0.156 119.714 119.800 0.116 0.000 2.306 87 Q HA 0.366 4.706 4.340 -0.001 0.000 0.241 87 Q C 0.598 176.654 176.000 0.094 0.000 0.948 87 Q CA -0.131 55.736 55.803 0.106 0.000 0.886 87 Q CB 0.905 29.680 28.738 0.062 0.000 1.227 87 Q HN 0.472 nan 8.270 nan 0.000 0.457 88 S N 0.662 116.429 115.700 0.111 0.000 2.579 88 S HA -0.012 4.458 4.470 -0.001 0.000 0.275 88 S C 0.769 175.434 174.600 0.109 0.000 1.345 88 S CA -0.445 57.812 58.200 0.094 0.000 1.031 88 S CB 0.910 64.161 63.200 0.085 0.000 0.892 88 S HN 0.717 nan 8.310 nan 0.000 0.529 89 E N 1.541 121.789 120.200 0.080 0.000 2.455 89 E HA -0.110 4.239 4.350 -0.001 0.000 0.202 89 E C 1.075 177.727 176.600 0.087 0.000 1.045 89 E CA 0.938 57.385 56.400 0.077 0.000 0.872 89 E CB -0.210 29.522 29.700 0.052 0.000 0.792 89 E HN 0.769 nan 8.360 nan 0.000 0.542 90 A N 0.421 123.294 122.820 0.089 0.000 2.637 90 A HA 0.417 4.737 4.320 -0.001 0.000 0.293 90 A C 0.458 178.076 177.584 0.057 0.000 1.216 90 A CA 0.145 52.220 52.037 0.064 0.000 0.956 90 A CB 0.700 19.727 19.000 0.046 0.000 1.174 90 A HN 0.110 nan 8.150 nan 0.000 0.525 91 G N -0.695 108.160 108.800 0.091 0.000 2.524 91 G HA2 0.460 4.420 3.960 -0.001 0.000 0.310 91 G HA3 0.460 4.420 3.960 -0.001 0.000 0.310 91 G C -0.488 174.360 174.900 -0.087 0.000 1.279 91 G CA -0.167 44.924 45.100 -0.016 0.000 0.974 91 G HN 0.328 nan 8.290 nan 0.000 0.484 92 S N 0.674 116.249 115.700 -0.208 0.000 2.499 92 S HA 0.453 4.923 4.470 -0.001 0.000 0.275 92 S C -0.276 174.077 174.600 -0.411 0.000 1.257 92 S CA -0.614 57.483 58.200 -0.172 0.000 1.050 92 S CB 0.065 63.205 63.200 -0.100 0.000 0.937 92 S HN 0.546 nan 8.310 nan 0.000 0.490 93 H N 2.452 121.523 119.070 0.001 0.000 2.731 93 H HA 0.475 5.031 4.556 -0.001 0.000 0.368 93 H C -0.491 174.819 175.328 -0.030 0.000 1.168 93 H CA -0.629 55.382 56.048 -0.062 0.000 1.181 93 H CB 2.023 31.779 29.762 -0.011 0.000 1.743 93 H HN 0.529 nan 8.280 nan 0.000 0.547 94 T N 1.831 116.384 114.554 -0.002 0.000 2.841 94 T HA 0.331 4.680 4.350 -0.001 0.000 0.283 94 T C -0.386 174.374 174.700 0.100 0.000 1.000 94 T CA -0.572 61.553 62.100 0.042 0.000 0.977 94 T CB 1.740 70.603 68.868 -0.008 0.000 0.979 94 T HN 0.157 nan 8.240 nan 0.000 0.446 95 V N 3.863 123.879 119.914 0.170 0.000 2.487 95 V HA 0.462 4.581 4.120 -0.001 0.000 0.298 95 V C -0.697 175.450 176.094 0.088 0.000 1.028 95 V CA -0.646 61.751 62.300 0.162 0.000 0.860 95 V CB 1.888 33.871 31.823 0.266 0.000 0.991 95 V HN 0.846 nan 8.190 nan 0.000 0.427 96 Q N 4.485 124.279 119.800 -0.009 0.000 2.365 96 Q HA 0.680 5.019 4.340 -0.001 0.000 0.269 96 Q C -0.748 175.228 176.000 -0.039 0.000 1.061 96 Q CA -0.694 55.135 55.803 0.043 0.000 0.816 96 Q CB 3.062 31.853 28.738 0.088 0.000 1.325 96 Q HN 0.565 nan 8.270 nan 0.000 0.446 97 R N 2.478 123.070 120.500 0.153 0.000 2.673 97 R HA 0.609 4.948 4.340 -0.001 0.000 0.281 97 R C -1.717 174.770 176.300 0.312 0.000 0.991 97 R CA -0.590 55.637 56.100 0.212 0.000 0.896 97 R CB 1.789 32.304 30.300 0.358 0.000 1.201 97 R HN 0.681 nan 8.270 nan 0.000 0.457 98 M N 5.244 124.949 119.600 0.176 0.000 2.271 98 M HA 0.301 4.780 4.480 -0.001 0.000 0.285 98 M C -2.141 174.247 176.300 0.147 0.000 1.059 98 M CA -0.574 54.736 55.300 0.017 0.000 0.940 98 M CB 1.794 34.334 32.600 -0.101 0.000 1.636 98 M HN 0.720 nan 8.290 nan 0.000 0.460 99 Y N 2.086 122.540 120.300 0.257 0.000 2.677 99 Y HA 0.985 5.535 4.550 -0.000 0.000 0.334 99 Y C -0.330 175.843 175.900 0.456 0.000 1.154 99 Y CA -0.397 57.947 58.100 0.407 0.000 1.070 99 Y CB 1.069 39.820 38.460 0.484 0.000 1.294 99 Y HN 0.962 nan 8.280 nan 0.000 0.475 100 G N -0.839 108.391 108.800 0.717 0.000 2.352 100 G HA2 0.449 4.409 3.960 -0.001 0.000 0.283 100 G HA3 0.449 4.409 3.960 -0.001 0.000 0.283 100 G C -1.623 173.195 174.900 -0.136 0.000 1.308 100 G CA -0.445 44.936 45.100 0.469 0.000 0.892 100 G HN 1.737 nan 8.290 nan 0.000 0.504 101 c N -1.108 117.448 118.600 -0.073 0.000 3.086 101 c HA 0.864 5.434 4.570 -0.001 0.000 0.311 101 c C -1.405 172.678 174.090 -0.012 0.000 1.260 101 c CA -1.250 54.954 56.329 -0.209 0.000 1.426 101 c CB 1.734 44.267 42.510 0.037 0.000 1.826 101 c HN 0.751 nan 8.230 nan 0.000 0.474 102 D N 1.477 121.841 120.400 -0.061 0.000 2.192 102 D HA 0.614 5.253 4.640 -0.001 0.000 0.246 102 D C 0.081 176.335 176.300 -0.076 0.000 1.042 102 D CA 0.026 54.040 54.000 0.023 0.000 0.847 102 D CB 2.152 42.996 40.800 0.074 0.000 1.186 102 D HN 0.895 nan 8.370 nan 0.000 0.461 103 V N -0.769 119.146 119.914 0.002 0.000 3.019 103 V HA 0.965 5.084 4.120 -0.001 0.000 0.317 103 V C 0.587 176.709 176.094 0.047 0.000 1.094 103 V CA -0.674 61.639 62.300 0.021 0.000 1.000 103 V CB 1.546 33.417 31.823 0.079 0.000 1.060 103 V HN 0.474 nan 8.190 nan 0.000 0.443 104 G N 0.820 109.667 108.800 0.079 0.000 2.510 104 G HA2 0.412 4.371 3.960 -0.001 0.000 0.280 104 G HA3 0.412 4.371 3.960 -0.001 0.000 0.280 104 G C 0.876 175.893 174.900 0.194 0.000 1.386 104 G CA 0.055 45.205 45.100 0.084 0.000 1.047 104 G HN 1.546 nan 8.290 nan 0.000 0.527 105 S N -0.921 114.865 115.700 0.143 0.000 2.607 105 S HA -0.048 4.422 4.470 -0.001 0.000 0.224 105 S C 1.103 175.799 174.600 0.160 0.000 0.969 105 S CA 1.238 59.552 58.200 0.190 0.000 0.927 105 S CB -0.024 63.222 63.200 0.076 0.000 0.772 105 S HN 0.587 nan 8.310 nan 0.000 0.533 106 D N -1.210 119.275 120.400 0.143 0.000 2.350 106 D HA 0.008 4.647 4.640 -0.001 0.000 0.213 106 D C 0.056 176.463 176.300 0.179 0.000 1.031 106 D CA -0.227 53.806 54.000 0.055 0.000 0.861 106 D CB -0.662 40.165 40.800 0.044 0.000 0.926 106 D HN 0.386 nan 8.370 nan 0.000 0.520 107 W N 0.595 121.928 121.300 0.054 0.000 2.560 107 W HA -0.218 4.441 4.660 -0.002 0.000 0.279 107 W C -0.120 176.431 176.519 0.054 0.000 1.090 107 W CA -0.702 56.681 57.345 0.062 0.000 0.535 107 W CB -2.458 27.025 29.460 0.039 0.000 2.121 107 W HN 0.049 nan 8.180 nan 0.000 1.314 108 R N 0.166 120.812 120.500 0.243 0.000 2.500 108 R HA 0.398 4.737 4.340 -0.001 0.000 0.275 108 R C 0.470 176.877 176.300 0.178 0.000 1.051 108 R CA -1.021 55.189 56.100 0.184 0.000 1.088 108 R CB 0.290 30.672 30.300 0.138 0.000 1.063 108 R HN -0.173 nan 8.270 nan 0.000 0.511 109 F N 2.446 122.424 119.950 0.047 0.000 2.623 109 F HA -0.147 4.380 4.527 0.001 0.000 0.386 109 F C 0.600 176.419 175.800 0.033 0.000 1.068 109 F CA 0.531 58.546 58.000 0.025 0.000 1.265 109 F CB 0.456 39.458 39.000 0.004 0.000 1.026 109 F HN 0.387 nan 8.300 nan 0.000 0.568 110 L N 5.041 125.779 121.223 -0.809 0.000 2.663 110 L HA 0.429 4.769 4.340 -0.001 0.000 0.218 110 L C -0.124 176.271 176.870 -0.792 0.000 1.043 110 L CA 0.611 55.110 54.840 -0.568 0.000 0.876 110 L CB -0.069 41.837 42.059 -0.254 0.000 1.263 110 L HN 0.726 nan 8.230 nan 0.000 0.486 111 R N -1.083 118.761 120.500 -1.093 0.000 2.633 111 R HA 0.538 4.878 4.340 -0.001 0.000 0.255 111 R C -1.368 174.670 176.300 -0.435 0.000 1.106 111 R CA -0.062 55.721 56.100 -0.527 0.000 0.959 111 R CB 1.040 31.276 30.300 -0.106 0.000 1.259 111 R HN 0.159 nan 8.270 nan 0.000 0.453 112 G N 2.243 111.016 108.800 -0.045 0.000 2.533 112 G HA2 0.736 4.696 3.960 -0.001 0.000 0.304 112 G HA3 0.736 4.696 3.960 -0.001 0.000 0.304 112 G C -1.877 172.987 174.900 -0.061 0.000 1.263 112 G CA -0.588 44.443 45.100 -0.114 0.000 0.964 112 G HN 0.499 nan 8.290 nan 0.000 0.479 113 Y N -1.200 119.259 120.300 0.265 0.000 2.624 113 Y HA 0.740 5.290 4.550 0.000 0.000 0.334 113 Y C -1.045 175.096 175.900 0.401 0.000 1.155 113 Y CA -1.646 56.609 58.100 0.259 0.000 1.046 113 Y CB 1.728 40.306 38.460 0.198 0.000 1.316 113 Y HN 0.724 nan 8.280 nan 0.000 0.457 114 H N 2.196 121.568 119.070 0.503 0.000 3.287 114 H HA 0.313 4.868 4.556 -0.001 0.000 0.330 114 H C -1.854 173.814 175.328 0.566 0.000 1.064 114 H CA -0.450 55.935 56.048 0.562 0.000 1.544 114 H CB 1.381 31.446 29.762 0.505 0.000 1.918 114 H HN 0.908 nan 8.280 nan 0.000 0.477 115 Q N 3.906 123.920 119.800 0.357 0.000 2.266 115 Q HA 0.286 4.625 4.340 -0.001 0.000 0.261 115 Q C -1.231 175.008 176.000 0.399 0.000 0.985 115 Q CA -0.902 55.132 55.803 0.385 0.000 0.873 115 Q CB 3.079 31.975 28.738 0.264 0.000 1.306 115 Q HN 0.564 nan 8.270 nan 0.000 0.447 116 Y N -0.233 120.280 120.300 0.355 0.000 2.457 116 Y HA 0.596 5.146 4.550 -0.001 0.000 0.343 116 Y C -1.434 174.688 175.900 0.370 0.000 0.994 116 Y CA -0.580 57.745 58.100 0.375 0.000 1.031 116 Y CB 2.060 40.807 38.460 0.479 0.000 1.246 116 Y HN 0.745 nan 8.280 nan 0.000 0.449 117 A N 4.041 127.007 122.820 0.243 0.000 2.475 117 A HA 0.647 4.967 4.320 -0.001 0.000 0.301 117 A C -2.614 175.135 177.584 0.275 0.000 1.059 117 A CA -0.581 51.643 52.037 0.311 0.000 0.710 117 A CB 1.159 20.276 19.000 0.194 0.000 1.288 117 A HN 0.649 nan 8.150 nan 0.000 0.408 118 Y N 1.483 121.898 120.300 0.192 0.000 2.331 118 Y HA 0.424 4.974 4.550 -0.001 0.000 0.334 118 Y C -0.107 175.843 175.900 0.083 0.000 0.960 118 Y CA -0.950 57.211 58.100 0.101 0.000 1.130 118 Y CB 1.086 39.582 38.460 0.061 0.000 1.164 118 Y HN 0.887 nan 8.280 nan 0.000 0.458 119 D N 4.566 124.765 120.400 -0.336 0.000 2.751 119 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 119 D C 1.207 177.453 176.300 -0.090 0.000 1.149 119 D CA 1.909 55.743 54.000 -0.277 0.000 0.682 119 D CB -1.117 39.431 40.800 -0.419 0.000 1.068 119 D HN 1.245 nan 8.370 nan 0.000 0.429 120 G N -0.379 108.416 108.800 -0.008 0.000 2.217 120 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.246 120 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.246 120 G C 0.279 175.214 174.900 0.059 0.000 0.990 120 G CA 0.878 45.992 45.100 0.023 0.000 0.627 120 G HN 0.738 nan 8.290 nan 0.000 0.522 121 K N 0.634 121.086 120.400 0.088 0.000 2.221 121 K HA 0.617 4.937 4.320 -0.001 0.000 0.243 121 K C -0.940 175.780 176.600 0.200 0.000 0.968 121 K CA -0.923 55.437 56.287 0.122 0.000 0.846 121 K CB 1.647 34.209 32.500 0.104 0.000 1.141 121 K HN -0.052 nan 8.250 nan 0.000 0.434 122 D N 1.497 122.013 120.400 0.193 0.000 2.533 122 D HA -0.076 4.563 4.640 -0.001 0.000 0.236 122 D C -0.157 176.331 176.300 0.314 0.000 1.137 122 D CA 0.531 54.676 54.000 0.240 0.000 0.867 122 D CB 0.413 41.319 40.800 0.177 0.000 1.170 122 D HN 0.589 nan 8.370 nan 0.000 0.474 123 Y N 2.844 123.305 120.300 0.268 0.000 2.624 123 Y HA 0.349 4.898 4.550 -0.001 0.000 0.260 123 Y C 0.191 176.193 175.900 0.170 0.000 1.090 123 Y CA 0.130 58.389 58.100 0.266 0.000 1.347 123 Y CB 0.594 39.301 38.460 0.412 0.000 1.349 123 Y HN 0.398 nan 8.280 nan 0.000 0.502 124 I N 0.899 121.583 120.570 0.191 0.000 2.722 124 I HA 0.674 4.843 4.170 -0.001 0.000 0.295 124 I C -1.577 174.799 176.117 0.432 0.000 1.161 124 I CA -0.932 60.429 61.300 0.103 0.000 1.032 124 I CB 1.971 39.824 38.000 -0.245 0.000 1.244 124 I HN 0.231 nan 8.210 nan 0.000 0.421 125 A N 6.023 129.123 122.820 0.466 0.000 2.515 125 A HA 0.730 5.050 4.320 -0.001 0.000 0.296 125 A C -1.887 175.987 177.584 0.483 0.000 1.094 125 A CA -0.569 51.786 52.037 0.531 0.000 0.718 125 A CB 1.706 20.909 19.000 0.339 0.000 1.307 125 A HN 0.628 nan 8.150 nan 0.000 0.408 126 L N 1.439 122.837 121.223 0.292 0.000 2.281 126 L HA 0.398 4.737 4.340 -0.001 0.000 0.285 126 L C 0.399 177.221 176.870 -0.079 0.000 1.074 126 L CA 0.033 54.725 54.840 -0.247 0.000 0.817 126 L CB 0.345 42.195 42.059 -0.349 0.000 1.168 126 L HN 0.713 nan 8.230 nan 0.000 0.434 127 K N 3.321 123.635 120.400 -0.142 0.000 2.234 127 K HA 0.040 4.360 4.320 -0.001 0.000 0.251 127 K C 0.792 177.381 176.600 -0.019 0.000 1.011 127 K CA -0.428 55.835 56.287 -0.040 0.000 0.889 127 K CB 0.460 32.935 32.500 -0.042 0.000 1.011 127 K HN 0.563 nan 8.250 nan 0.000 0.505 128 E N 1.572 121.788 120.200 0.027 0.000 2.153 128 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 128 E C 1.255 177.883 176.600 0.046 0.000 0.988 128 E CA 1.564 57.998 56.400 0.056 0.000 0.811 128 E CB -0.288 29.446 29.700 0.057 0.000 0.746 128 E HN 0.627 nan 8.360 nan 0.000 0.466 129 D N 0.096 120.502 120.400 0.011 0.000 2.348 129 D HA -0.111 4.528 4.640 -0.001 0.000 0.216 129 D C 0.966 177.251 176.300 -0.024 0.000 0.970 129 D CA 0.162 54.165 54.000 0.004 0.000 0.889 129 D CB -0.320 40.476 40.800 -0.006 0.000 0.912 129 D HN 0.116 nan 8.370 nan 0.000 0.524 130 L N -1.430 119.752 121.223 -0.067 0.000 4.291 130 L HA -0.298 4.041 4.340 -0.001 0.000 0.413 130 L C 1.015 177.791 176.870 -0.156 0.000 1.162 130 L CA 0.650 55.419 54.840 -0.118 0.000 0.961 130 L CB -1.570 40.461 42.059 -0.047 0.000 2.095 130 L HN 0.306 nan 8.230 nan 0.000 0.838 131 R N -1.109 119.297 120.500 -0.156 0.000 2.369 131 R HA 0.324 4.663 4.340 -0.001 0.000 0.210 131 R C 0.790 176.995 176.300 -0.159 0.000 0.881 131 R CA 0.644 56.675 56.100 -0.116 0.000 1.031 131 R CB 1.165 31.437 30.300 -0.048 0.000 1.184 131 R HN 0.215 nan 8.270 nan 0.000 0.581 132 S N -0.074 115.466 115.700 -0.268 0.000 2.570 132 S HA 0.549 5.019 4.470 -0.001 0.000 0.286 132 S C -1.992 172.434 174.600 -0.290 0.000 1.099 132 S CA -0.737 57.370 58.200 -0.156 0.000 0.913 132 S CB 1.033 64.213 63.200 -0.033 0.000 1.085 132 S HN 0.221 nan 8.310 nan 0.000 0.480 133 W N 1.435 122.772 121.300 0.061 0.000 2.656 133 W HA 0.431 5.090 4.660 -0.001 0.000 0.327 133 W C -0.193 176.340 176.519 0.025 0.000 1.041 133 W CA -0.592 56.792 57.345 0.065 0.000 1.229 133 W CB 1.718 31.213 29.460 0.058 0.000 1.397 133 W HN 0.420 nan 8.180 nan 0.000 0.479 134 T N 3.214 117.915 114.554 0.245 0.000 2.729 134 T HA 0.541 4.891 4.350 -0.001 0.000 0.296 134 T C 0.083 174.844 174.700 0.102 0.000 0.928 134 T CA -0.157 62.028 62.100 0.142 0.000 1.045 134 T CB 0.233 69.168 68.868 0.111 0.000 0.902 134 T HN 0.465 nan 8.240 nan 0.000 0.500 135 A N 2.510 125.334 122.820 0.007 0.000 2.324 135 A HA 0.782 5.102 4.320 -0.001 0.000 0.330 135 A C 1.227 178.751 177.584 -0.100 0.000 1.165 135 A CA -0.530 51.432 52.037 -0.126 0.000 0.813 135 A CB 0.797 19.674 19.000 -0.204 0.000 1.197 135 A HN 0.884 nan 8.150 nan 0.000 0.484 136 A N 1.737 124.477 122.820 -0.134 0.000 1.874 136 A HA 0.276 4.595 4.320 -0.001 0.000 0.214 136 A C 0.734 178.306 177.584 -0.021 0.000 1.189 136 A CA 1.774 53.791 52.037 -0.035 0.000 0.615 136 A CB -0.291 18.724 19.000 0.026 0.000 0.830 136 A HN 0.894 nan 8.150 nan 0.000 0.443 137 D N -3.710 116.660 120.400 -0.049 0.000 2.732 137 D HA 0.305 4.944 4.640 -0.001 0.000 0.292 137 D C 0.716 176.962 176.300 -0.088 0.000 1.135 137 D CA -0.771 53.219 54.000 -0.016 0.000 1.071 137 D CB -0.050 40.799 40.800 0.083 0.000 1.457 137 D HN -0.130 nan 8.370 nan 0.000 0.547 138 M N -0.082 119.469 119.600 -0.081 0.000 2.195 138 M HA -0.118 4.361 4.480 -0.001 0.000 0.260 138 M C 1.754 177.912 176.300 -0.236 0.000 1.066 138 M CA 1.781 56.998 55.300 -0.138 0.000 1.089 138 M CB -1.146 31.387 32.600 -0.113 0.000 1.377 138 M HN 0.697 nan 8.290 nan 0.000 0.411 139 A N -0.995 121.662 122.820 -0.272 0.000 2.021 139 A HA 0.216 4.536 4.320 -0.001 0.000 0.216 139 A C 2.218 179.524 177.584 -0.463 0.000 1.163 139 A CA 1.262 53.013 52.037 -0.478 0.000 0.676 139 A CB -0.542 18.054 19.000 -0.672 0.000 0.818 139 A HN 0.469 nan 8.150 nan 0.000 0.453 140 A N -1.001 121.593 122.820 -0.376 0.000 2.119 140 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 140 A C 1.958 179.261 177.584 -0.468 0.000 1.152 140 A CA 1.441 53.108 52.037 -0.617 0.000 0.708 140 A CB -0.320 18.074 19.000 -1.010 0.000 0.805 140 A HN 0.508 nan 8.150 nan 0.000 0.460 141 Q N -0.437 119.160 119.800 -0.339 0.000 2.135 141 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 141 Q C 2.039 177.896 176.000 -0.238 0.000 0.981 141 Q CA 2.323 57.976 55.803 -0.250 0.000 0.856 141 Q CB -0.412 28.205 28.738 -0.200 0.000 0.902 141 Q HN 0.645 nan 8.270 nan 0.000 0.425 142 T N -0.741 113.630 114.554 -0.305 0.000 2.788 142 T HA -0.123 4.227 4.350 -0.001 0.000 0.268 142 T C 1.717 176.286 174.700 -0.218 0.000 1.044 142 T CA 1.622 63.573 62.100 -0.247 0.000 1.139 142 T CB -0.415 68.194 68.868 -0.431 0.000 0.867 142 T HN 0.335 nan 8.240 nan 0.000 0.454 143 T N 1.558 115.910 114.554 -0.336 0.000 2.821 143 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 143 T C 1.948 176.192 174.700 -0.760 0.000 1.046 143 T CA 1.066 62.820 62.100 -0.576 0.000 1.139 143 T CB -0.122 68.336 68.868 -0.684 0.000 0.871 143 T HN 0.402 nan 8.240 nan 0.000 0.454 144 K N 0.387 120.472 120.400 -0.525 0.000 2.026 144 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 144 K C 2.257 178.781 176.600 -0.127 0.000 1.048 144 K CA 1.460 57.535 56.287 -0.354 0.000 0.929 144 K CB -0.295 32.099 32.500 -0.177 0.000 0.713 144 K HN 0.551 nan 8.250 nan 0.000 0.439 145 H N 0.482 119.447 119.070 -0.175 0.000 2.319 145 H HA -0.134 4.421 4.556 -0.001 0.000 0.299 145 H C 1.888 177.184 175.328 -0.055 0.000 1.092 145 H CA 1.866 57.859 56.048 -0.092 0.000 1.302 145 H CB 0.221 29.924 29.762 -0.099 0.000 1.373 145 H HN 0.144 nan 8.280 nan 0.000 0.497 146 K N -0.123 120.170 120.400 -0.179 0.000 2.044 146 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 146 K C 1.808 178.449 176.600 0.068 0.000 1.049 146 K CA 1.785 58.000 56.287 -0.119 0.000 0.927 146 K CB -0.117 32.378 32.500 -0.008 0.000 0.713 146 K HN 0.408 nan 8.250 nan 0.000 0.443 147 W N 1.133 122.258 121.300 -0.292 0.000 3.047 147 W HA 0.052 4.712 4.660 0.000 0.000 0.250 147 W C 0.426 176.857 176.519 -0.146 0.000 1.314 147 W CA 0.149 57.299 57.345 -0.326 0.000 1.540 147 W CB -0.137 28.887 29.460 -0.727 0.000 1.127 147 W HN 0.114 nan 8.180 nan 0.000 0.679 148 E N 0.012 120.273 120.200 0.101 0.000 2.423 148 E HA 0.324 4.674 4.350 -0.001 0.000 0.198 148 E C 0.629 177.223 176.600 -0.010 0.000 1.038 148 E CA -0.364 56.105 56.400 0.115 0.000 1.011 148 E CB 0.068 29.868 29.700 0.167 0.000 1.118 148 E HN -0.082 nan 8.360 nan 0.000 0.451 149 A N 0.755 123.499 122.820 -0.126 0.000 2.462 149 A HA 0.353 4.673 4.320 -0.001 0.000 0.243 149 A C 1.548 178.910 177.584 -0.370 0.000 1.076 149 A CA 0.486 52.378 52.037 -0.242 0.000 0.773 149 A CB 0.490 19.312 19.000 -0.297 0.000 1.010 149 A HN 0.371 nan 8.150 nan 0.000 0.493 150 A N 1.489 124.167 122.820 -0.237 0.000 1.958 150 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 150 A C 1.661 179.161 177.584 -0.140 0.000 1.178 150 A CA 2.440 54.399 52.037 -0.130 0.000 0.642 150 A CB -1.212 17.769 19.000 -0.032 0.000 0.816 150 A HN 1.251 nan 8.150 nan 0.000 0.453 151 H N -1.870 117.199 119.070 -0.001 0.000 2.547 151 H HA 0.204 4.760 4.556 -0.001 0.000 0.272 151 H C 1.318 176.636 175.328 -0.017 0.000 0.989 151 H CA 0.871 56.910 56.048 -0.015 0.000 1.214 151 H CB -0.789 28.955 29.762 -0.030 0.000 1.389 151 H HN 0.168 nan 8.280 nan 0.000 0.577 152 V N 0.905 120.749 119.914 -0.117 0.000 2.548 152 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 152 V C 2.807 178.916 176.094 0.025 0.000 1.055 152 V CA 1.162 63.466 62.300 0.005 0.000 1.065 152 V CB -1.110 30.701 31.823 -0.020 0.000 0.681 152 V HN 0.718 nan 8.190 nan 0.000 0.462 153 A N 0.378 123.205 122.820 0.011 0.000 1.881 153 A HA -0.390 3.930 4.320 -0.001 0.000 0.219 153 A C 2.264 179.843 177.584 -0.008 0.000 1.215 153 A CA 2.602 54.640 52.037 0.001 0.000 0.648 153 A CB -0.769 18.230 19.000 -0.003 0.000 0.832 153 A HN 0.608 nan 8.150 nan 0.000 0.455 154 E N -1.228 118.974 120.200 0.003 0.000 2.130 154 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 154 E C 2.250 178.846 176.600 -0.007 0.000 0.998 154 E CA 1.561 57.960 56.400 -0.002 0.000 0.806 154 E CB -0.045 29.663 29.700 0.012 0.000 0.738 154 E HN 0.659 nan 8.360 nan 0.000 0.459 155 Q N 0.046 119.846 119.800 0.000 0.000 2.008 155 Q HA -0.087 4.252 4.340 -0.001 0.000 0.196 155 Q C 2.578 178.567 176.000 -0.019 0.000 0.973 155 Q CA 0.777 56.571 55.803 -0.014 0.000 0.826 155 Q CB -0.550 28.173 28.738 -0.026 0.000 0.894 155 Q HN 0.340 nan 8.270 nan 0.000 0.439 156 L N 0.654 121.860 121.223 -0.029 0.000 2.026 156 L HA -0.323 4.017 4.340 -0.001 0.000 0.231 156 L C 2.790 179.649 176.870 -0.018 0.000 1.095 156 L CA 2.114 56.937 54.840 -0.028 0.000 0.810 156 L CB -0.639 41.393 42.059 -0.045 0.000 0.909 156 L HN 0.230 nan 8.230 nan 0.000 0.444 157 R N -0.435 120.035 120.500 -0.050 0.000 2.083 157 R HA -0.213 4.127 4.340 -0.001 0.000 0.237 157 R C 2.341 178.581 176.300 -0.101 0.000 1.137 157 R CA 1.617 57.658 56.100 -0.098 0.000 0.951 157 R CB -0.353 29.892 30.300 -0.091 0.000 0.851 157 R HN 0.445 nan 8.270 nan 0.000 0.434 158 A N -0.191 122.603 122.820 -0.044 0.000 1.908 158 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 158 A C 1.978 179.572 177.584 0.015 0.000 1.181 158 A CA 1.479 53.503 52.037 -0.021 0.000 0.627 158 A CB -0.781 18.223 19.000 0.007 0.000 0.818 158 A HN 0.590 nan 8.150 nan 0.000 0.445 159 Y N 0.346 120.605 120.300 -0.068 0.000 2.114 159 Y HA -0.048 4.501 4.550 -0.002 0.000 0.284 159 Y C 2.043 177.935 175.900 -0.013 0.000 1.119 159 Y CA 1.818 59.895 58.100 -0.039 0.000 1.108 159 Y CB -0.472 37.940 38.460 -0.080 0.000 0.995 159 Y HN 0.188 nan 8.280 nan 0.000 0.491 160 L N 0.036 121.233 121.223 -0.043 0.000 2.017 160 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 160 L C 2.011 178.763 176.870 -0.195 0.000 1.073 160 L CA 1.910 56.707 54.840 -0.071 0.000 0.745 160 L CB -0.585 41.523 42.059 0.081 0.000 0.894 160 L HN 0.243 nan 8.230 nan 0.000 0.432 161 E N -0.416 119.515 120.200 -0.449 0.000 2.489 161 E HA 0.033 4.382 4.350 -0.001 0.000 0.193 161 E C 1.511 177.886 176.600 -0.376 0.000 1.057 161 E CA 0.439 56.333 56.400 -0.844 0.000 0.866 161 E CB 0.329 29.469 29.700 -0.933 0.000 0.916 161 E HN 0.574 nan 8.360 nan 0.000 0.500 162 G N 0.353 109.022 108.800 -0.219 0.000 2.443 162 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.188 162 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.188 162 G C 1.341 176.196 174.900 -0.075 0.000 1.654 162 G CA 0.123 45.154 45.100 -0.115 0.000 0.685 162 G HN 0.019 nan 8.290 nan 0.000 0.694 163 T N 0.629 115.141 114.554 -0.069 0.000 2.788 163 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 163 T C 2.250 176.923 174.700 -0.046 0.000 1.044 163 T CA 1.518 63.640 62.100 0.037 0.000 1.139 163 T CB -0.484 68.459 68.868 0.124 0.000 0.867 163 T HN 0.355 nan 8.240 nan 0.000 0.454 164 c N 1.687 120.029 118.600 -0.431 0.000 2.453 164 c HA -0.026 4.544 4.570 -0.001 0.000 0.277 164 c C 2.941 177.016 174.090 -0.026 0.000 1.262 164 c CA 1.001 57.134 56.329 -0.327 0.000 1.718 164 c CB -1.277 40.972 42.510 -0.435 0.000 2.031 164 c HN 0.516 nan 8.230 nan 0.000 0.480 165 V N -0.046 119.860 119.914 -0.013 0.000 2.548 165 V HA -0.110 4.010 4.120 -0.001 0.000 0.249 165 V C 2.151 178.239 176.094 -0.009 0.000 1.055 165 V CA 2.489 64.811 62.300 0.037 0.000 1.065 165 V CB -0.985 30.908 31.823 0.117 0.000 0.681 165 V HN 0.639 nan 8.190 nan 0.000 0.462 166 E N -0.276 119.911 120.200 -0.022 0.000 2.051 166 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 166 E C 1.808 178.247 176.600 -0.268 0.000 0.991 166 E CA 2.241 58.565 56.400 -0.127 0.000 0.799 166 E CB -0.281 29.342 29.700 -0.129 0.000 0.748 166 E HN 0.819 nan 8.360 nan 0.000 0.449 167 W N 0.246 121.426 121.300 -0.201 0.000 2.523 167 W HA 0.017 4.676 4.660 -0.002 0.000 0.278 167 W C 2.028 178.179 176.519 -0.614 0.000 1.236 167 W CA -0.023 57.075 57.345 -0.412 0.000 1.306 167 W CB -0.332 28.936 29.460 -0.319 0.000 1.101 167 W HN 0.120 nan 8.180 nan 0.000 0.577 168 L N 1.173 122.344 121.223 -0.086 0.000 2.046 168 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 168 L C 2.271 178.967 176.870 -0.290 0.000 1.077 168 L CA 1.919 56.706 54.840 -0.089 0.000 0.747 168 L CB -0.777 41.273 42.059 -0.015 0.000 0.896 168 L HN -0.096 nan 8.230 nan 0.000 0.432 169 R N -0.695 119.633 120.500 -0.286 0.000 2.073 169 R HA -0.176 4.164 4.340 -0.001 0.000 0.234 169 R C 2.503 178.640 176.300 -0.272 0.000 1.134 169 R CA 1.801 57.715 56.100 -0.310 0.000 0.952 169 R CB -0.415 29.844 30.300 -0.068 0.000 0.850 169 R HN 0.410 nan 8.270 nan 0.000 0.433 170 R N -0.275 120.033 120.500 -0.320 0.000 2.083 170 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 170 R C 1.717 177.911 176.300 -0.177 0.000 1.137 170 R CA 1.725 57.639 56.100 -0.311 0.000 0.951 170 R CB -0.322 29.653 30.300 -0.543 0.000 0.851 170 R HN 0.204 nan 8.270 nan 0.000 0.434 171 Y N 0.910 121.108 120.300 -0.170 0.000 2.181 171 Y HA -0.149 4.402 4.550 0.001 0.000 0.288 171 Y C 2.181 177.723 175.900 -0.597 0.000 1.146 171 Y CA 0.947 58.870 58.100 -0.296 0.000 1.164 171 Y CB -0.680 37.620 38.460 -0.266 0.000 0.982 171 Y HN 0.058 nan 8.280 nan 0.000 0.515 172 L N 0.097 121.063 121.223 -0.429 0.000 2.131 172 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 172 L C 2.220 178.923 176.870 -0.277 0.000 1.092 172 L CA 1.697 56.204 54.840 -0.556 0.000 0.759 172 L CB -0.500 40.949 42.059 -1.017 0.000 0.903 172 L HN 0.364 nan 8.230 nan 0.000 0.435 173 E N -0.914 119.213 120.200 -0.122 0.000 2.170 173 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 173 E C 1.524 178.081 176.600 -0.071 0.000 0.981 173 E CA 0.603 57.002 56.400 -0.001 0.000 0.830 173 E CB -0.284 29.463 29.700 0.078 0.000 0.775 173 E HN 0.403 nan 8.360 nan 0.000 0.470 174 N N 1.312 119.951 118.700 -0.101 0.000 2.223 174 N HA -0.058 4.681 4.740 -0.001 0.000 0.185 174 N C 0.843 176.298 175.510 -0.093 0.000 1.016 174 N CA 1.434 54.468 53.050 -0.026 0.000 0.863 174 N CB 0.019 38.584 38.487 0.130 0.000 0.983 174 N HN 0.275 nan 8.380 nan 0.000 0.429 175 G N 0.376 108.902 108.800 -0.458 0.000 4.782 175 G HA2 0.220 4.180 3.960 -0.001 0.000 0.327 175 G HA3 0.220 4.180 3.960 -0.001 0.000 0.327 175 G C 0.708 175.354 174.900 -0.423 0.000 1.466 175 G CA -0.480 44.278 45.100 -0.569 0.000 1.017 175 G HN 0.196 nan 8.290 nan 0.000 0.543 176 K N 0.225 120.511 120.400 -0.191 0.000 2.057 176 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 176 K C 1.639 178.204 176.600 -0.059 0.000 1.049 176 K CA 0.895 57.127 56.287 -0.091 0.000 0.931 176 K CB 0.168 32.657 32.500 -0.018 0.000 0.714 176 K HN 0.192 nan 8.250 nan 0.000 0.440 177 E N 0.806 120.980 120.200 -0.043 0.000 2.085 177 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 177 E C 2.078 178.666 176.600 -0.021 0.000 0.994 177 E CA 1.742 58.136 56.400 -0.010 0.000 0.801 177 E CB -0.241 29.467 29.700 0.012 0.000 0.743 177 E HN 0.447 nan 8.360 nan 0.000 0.453 178 T N 1.146 115.665 114.554 -0.057 0.000 2.781 178 T HA 0.023 4.372 4.350 -0.001 0.000 0.252 178 T C 2.148 176.793 174.700 -0.090 0.000 1.039 178 T CA 0.665 62.735 62.100 -0.049 0.000 1.147 178 T CB -0.122 68.786 68.868 0.066 0.000 0.865 178 T HN 0.054 nan 8.240 nan 0.000 0.423 179 L N 0.469 121.602 121.223 -0.150 0.000 2.307 179 L HA 0.170 4.510 4.340 -0.001 0.000 0.211 179 L C 2.161 179.089 176.870 0.098 0.000 1.099 179 L CA 0.775 55.583 54.840 -0.055 0.000 0.816 179 L CB -0.292 41.606 42.059 -0.268 0.000 0.952 179 L HN 0.190 nan 8.230 nan 0.000 0.455 180 Q N 0.864 120.699 119.800 0.059 0.000 2.222 180 Q HA 0.074 4.414 4.340 -0.001 0.000 0.206 180 Q C 0.247 176.361 176.000 0.191 0.000 0.877 180 Q CA -0.210 55.689 55.803 0.161 0.000 0.958 180 Q CB 0.351 29.171 28.738 0.138 0.000 1.075 180 Q HN 0.278 nan 8.270 nan 0.000 0.483 181 R N 0.295 120.913 120.500 0.197 0.000 2.500 181 R HA 0.377 4.716 4.340 -0.001 0.000 0.277 181 R C -0.821 175.665 176.300 0.311 0.000 1.026 181 R CA 0.024 56.243 56.100 0.198 0.000 1.058 181 R CB 1.282 31.658 30.300 0.126 0.000 1.078 181 R HN -0.243 nan 8.270 nan 0.000 0.509 182 T N 1.561 116.269 114.554 0.257 0.000 2.807 182 T HA 0.312 4.661 4.350 -0.001 0.000 0.279 182 T C -1.387 173.478 174.700 0.276 0.000 0.993 182 T CA -0.589 61.689 62.100 0.298 0.000 0.970 182 T CB 0.811 69.811 68.868 0.221 0.000 0.950 182 T HN 0.505 nan 8.240 nan 0.000 0.441 183 D N 2.932 123.540 120.400 0.346 0.000 2.344 183 D HA 0.519 5.159 4.640 -0.001 0.000 0.239 183 D C -0.259 176.172 176.300 0.219 0.000 1.064 183 D CA -0.266 53.887 54.000 0.256 0.000 0.829 183 D CB 1.793 42.747 40.800 0.257 0.000 1.129 183 D HN 0.674 nan 8.370 nan 0.000 0.506 184 A N 3.663 126.569 122.820 0.142 0.000 2.401 184 A HA 0.515 4.834 4.320 -0.001 0.000 0.259 184 A C -2.276 175.342 177.584 0.057 0.000 1.103 184 A CA -0.993 51.089 52.037 0.075 0.000 0.789 184 A CB 0.085 19.130 19.000 0.076 0.000 1.035 184 A HN 0.269 nan 8.150 nan 0.000 0.491 185 P HA 0.248 nan 4.420 nan 0.000 0.280 185 P C -0.866 176.488 177.300 0.089 0.000 1.244 185 P CA -0.189 62.957 63.100 0.077 0.000 0.784 185 P CB 0.548 32.184 31.700 -0.107 0.000 0.913 186 K N 1.942 122.422 120.400 0.132 0.000 2.284 186 K HA 0.282 4.602 4.320 -0.001 0.000 0.287 186 K C 0.418 177.108 176.600 0.150 0.000 1.081 186 K CA -0.304 56.046 56.287 0.105 0.000 0.910 186 K CB 0.263 32.803 32.500 0.067 0.000 1.088 186 K HN 0.491 nan 8.250 nan 0.000 0.478 187 T N 0.117 114.757 114.554 0.144 0.000 2.918 187 T HA 0.301 4.651 4.350 -0.001 0.000 0.283 187 T C -0.279 174.591 174.700 0.283 0.000 1.001 187 T CA -0.720 61.501 62.100 0.202 0.000 1.041 187 T CB 1.256 70.199 68.868 0.125 0.000 1.028 187 T HN 0.684 nan 8.240 nan 0.000 0.511 188 H N 0.538 119.726 119.070 0.197 0.000 3.120 188 H HA 0.350 4.906 4.556 -0.001 0.000 0.314 188 H C -2.158 173.378 175.328 0.347 0.000 1.151 188 H CA -0.743 55.432 56.048 0.213 0.000 1.404 188 H CB 1.574 31.415 29.762 0.132 0.000 2.031 188 H HN 0.715 nan 8.280 nan 0.000 0.513 189 M N 4.174 123.742 119.600 -0.053 0.000 2.324 189 M HA 0.270 4.749 4.480 -0.001 0.000 0.288 189 M C -1.374 174.860 176.300 -0.111 0.000 1.097 189 M CA -0.554 54.788 55.300 0.070 0.000 0.928 189 M CB 2.049 34.808 32.600 0.266 0.000 1.648 189 M HN 0.704 nan 8.290 nan 0.000 0.460 190 T N 0.057 114.524 114.554 -0.146 0.000 2.841 190 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 190 T C -1.107 173.264 174.700 -0.548 0.000 1.000 190 T CA -0.657 61.261 62.100 -0.303 0.000 0.977 190 T CB 1.374 70.188 68.868 -0.090 0.000 0.979 190 T HN 0.785 nan 8.240 nan 0.000 0.446 191 H N 1.455 119.975 119.070 -0.916 0.000 2.538 191 H HA 0.675 5.230 4.556 -0.001 0.000 0.353 191 H C -1.247 173.566 175.328 -0.859 0.000 1.109 191 H CA -0.568 54.938 56.048 -0.902 0.000 1.192 191 H CB 1.166 30.257 29.762 -1.117 0.000 1.555 191 H HN 0.875 nan 8.280 nan 0.000 0.518 192 H N 2.163 120.781 119.070 -0.753 0.000 2.865 192 H HA 0.661 5.217 4.556 -0.001 0.000 0.372 192 H C -0.655 174.344 175.328 -0.549 0.000 1.173 192 H CA -0.678 54.995 56.048 -0.625 0.000 1.147 192 H CB 1.877 31.446 29.762 -0.321 0.000 1.805 192 H HN 0.888 nan 8.280 nan 0.000 0.553 193 A N 0.922 123.598 122.820 -0.241 0.000 2.340 193 A HA 0.466 4.785 4.320 -0.001 0.000 0.268 193 A C 0.779 178.305 177.584 -0.096 0.000 1.100 193 A CA 0.017 51.977 52.037 -0.129 0.000 0.803 193 A CB 0.125 19.067 19.000 -0.098 0.000 1.043 193 A HN 0.763 nan 8.150 nan 0.000 0.488 194 V N -1.438 118.423 119.914 -0.089 0.000 3.392 194 V HA 0.367 4.487 4.120 -0.001 0.000 0.285 194 V C 0.648 176.693 176.094 -0.081 0.000 1.582 194 V CA 0.857 63.105 62.300 -0.086 0.000 1.034 194 V CB -0.028 31.746 31.823 -0.082 0.000 0.846 194 V HN 1.019 nan 8.190 nan 0.000 0.431 195 S N -0.430 115.210 115.700 -0.100 0.000 2.760 195 S HA 0.148 4.617 4.470 -0.001 0.000 0.263 195 S C 0.649 175.060 174.600 -0.316 0.000 1.007 195 S CA 0.821 58.947 58.200 -0.123 0.000 1.358 195 S CB -0.012 63.169 63.200 -0.031 0.000 1.228 195 S HN 0.627 nan 8.310 nan 0.000 0.684 196 D N 0.267 120.497 120.400 -0.283 0.000 3.006 196 D HA -0.199 4.441 4.640 -0.001 0.000 0.208 196 D C 0.655 176.685 176.300 -0.449 0.000 1.116 196 D CA 2.016 55.800 54.000 -0.360 0.000 0.998 196 D CB -0.688 39.899 40.800 -0.355 0.000 1.124 196 D HN 0.730 nan 8.370 nan 0.000 0.413 197 H N -1.644 117.423 119.070 -0.005 0.000 3.266 197 H HA 0.266 4.821 4.556 -0.001 0.000 0.246 197 H C 0.421 175.745 175.328 -0.008 0.000 0.998 197 H CA 0.221 56.268 56.048 -0.003 0.000 1.152 197 H CB 0.417 30.176 29.762 -0.006 0.000 1.466 197 H HN 0.160 nan 8.280 nan 0.000 0.481 198 E N 1.355 121.592 120.200 0.061 0.000 2.202 198 E HA 0.673 5.022 4.350 -0.001 0.000 0.272 198 E C -0.536 176.053 176.600 -0.019 0.000 0.951 198 E CA -0.830 55.580 56.400 0.016 0.000 0.813 198 E CB 2.881 32.584 29.700 0.006 0.000 1.151 198 E HN 0.202 nan 8.360 nan 0.000 0.398 199 A N 1.440 124.241 122.820 -0.032 0.000 2.374 199 A HA 0.593 4.912 4.320 -0.001 0.000 0.317 199 A C -0.426 177.096 177.584 -0.103 0.000 1.094 199 A CA -0.619 51.405 52.037 -0.023 0.000 0.765 199 A CB 1.323 20.374 19.000 0.084 0.000 1.268 199 A HN 0.419 nan 8.150 nan 0.000 0.438 200 T N 2.736 117.225 114.554 -0.108 0.000 2.749 200 T HA 0.477 4.826 4.350 -0.001 0.000 0.287 200 T C -0.382 174.199 174.700 -0.199 0.000 0.970 200 T CA 0.038 62.040 62.100 -0.162 0.000 0.980 200 T CB 0.042 68.838 68.868 -0.121 0.000 0.924 200 T HN 0.421 nan 8.240 nan 0.000 0.456 201 L N 4.244 125.277 121.223 -0.316 0.000 2.265 201 L HA 0.537 4.877 4.340 -0.001 0.000 0.289 201 L C 0.415 177.161 176.870 -0.207 0.000 1.033 201 L CA -0.657 53.988 54.840 -0.324 0.000 0.814 201 L CB 1.089 42.879 42.059 -0.448 0.000 1.203 201 L HN 0.400 nan 8.230 nan 0.000 0.423 202 R N 3.079 123.505 120.500 -0.124 0.000 2.343 202 R HA 0.440 4.779 4.340 -0.001 0.000 0.320 202 R C -1.091 175.202 176.300 -0.013 0.000 0.956 202 R CA -0.382 55.649 56.100 -0.116 0.000 0.836 202 R CB 1.581 31.650 30.300 -0.385 0.000 1.151 202 R HN 0.685 nan 8.270 nan 0.000 0.450 203 c N 5.896 124.567 118.600 0.118 0.000 2.355 203 c HA 0.659 5.229 4.570 -0.001 0.000 0.332 203 c C -1.125 172.976 174.090 0.017 0.000 1.255 203 c CA -0.606 55.795 56.329 0.120 0.000 1.792 203 c CB -0.115 42.432 42.510 0.063 0.000 2.300 203 c HN 0.936 nan 8.230 nan 0.000 0.515 204 W N 3.253 124.667 121.300 0.191 0.000 2.781 204 W HA 0.675 5.334 4.660 -0.001 0.000 0.345 204 W C -0.311 176.342 176.519 0.224 0.000 1.085 204 W CA -0.446 57.062 57.345 0.272 0.000 1.198 204 W CB 1.918 31.602 29.460 0.375 0.000 1.423 204 W HN 0.937 nan 8.180 nan 0.000 0.532 205 A N 3.123 126.290 122.820 0.579 0.000 2.476 205 A HA 0.757 5.077 4.320 -0.001 0.000 0.280 205 A C -1.591 176.333 177.584 0.566 0.000 1.081 205 A CA -0.536 51.760 52.037 0.433 0.000 0.753 205 A CB 0.382 19.511 19.000 0.215 0.000 1.248 205 A HN 0.618 nan 8.150 nan 0.000 0.424 206 L N 0.944 122.413 121.223 0.410 0.000 2.333 206 L HA 0.679 5.018 4.340 -0.001 0.000 0.269 206 L C 0.594 177.601 176.870 0.228 0.000 1.010 206 L CA -0.941 54.070 54.840 0.285 0.000 0.818 206 L CB 1.840 43.973 42.059 0.124 0.000 1.306 206 L HN 0.814 nan 8.230 nan 0.000 0.430 207 S N 1.132 116.881 115.700 0.081 0.000 3.797 207 S HA -0.181 4.289 4.470 -0.001 0.000 0.374 207 S C -0.476 174.197 174.600 0.121 0.000 0.970 207 S CA 0.654 58.877 58.200 0.037 0.000 1.177 207 S CB -1.659 61.567 63.200 0.043 0.000 0.891 207 S HN 0.569 nan 8.310 nan 0.000 0.491 208 F N -1.034 118.990 119.950 0.122 0.000 2.538 208 F HA 0.896 5.422 4.527 -0.001 0.000 0.325 208 F C -0.616 175.398 175.800 0.357 0.000 1.066 208 F CA -1.543 56.511 58.000 0.090 0.000 0.946 208 F CB 0.927 39.795 39.000 -0.221 0.000 1.199 208 F HN 0.075 nan 8.300 nan 0.000 0.473 209 Y N 3.234 123.793 120.300 0.433 0.000 2.479 209 Y HA 0.562 5.111 4.550 -0.001 0.000 0.338 209 Y C -2.859 173.355 175.900 0.523 0.000 1.055 209 Y CA -2.607 55.770 58.100 0.463 0.000 1.023 209 Y CB 2.501 41.141 38.460 0.299 0.000 1.287 209 Y HN 0.511 nan 8.280 nan 0.000 0.447 210 P HA 0.192 nan 4.420 nan 0.000 0.277 210 P C -0.195 177.113 177.300 0.013 0.000 1.276 210 P CA 0.287 63.019 63.100 -0.615 0.000 0.788 210 P CB 0.940 32.314 31.700 -0.544 0.000 1.114 211 A N -0.742 121.898 122.820 -0.299 0.000 2.066 211 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 211 A C 1.124 178.717 177.584 0.015 0.000 1.157 211 A CA 0.927 52.744 52.037 -0.366 0.000 0.670 211 A CB -1.074 17.246 19.000 -1.133 0.000 0.804 211 A HN 0.625 nan 8.150 nan 0.000 0.453 212 E N 0.271 120.422 120.200 -0.081 0.000 2.328 212 E HA 0.420 4.770 4.350 -0.001 0.000 0.265 212 E C -0.546 176.012 176.600 -0.070 0.000 1.057 212 E CA 0.214 56.559 56.400 -0.092 0.000 0.916 212 E CB -0.042 29.572 29.700 -0.144 0.000 0.993 212 E HN 0.415 nan 8.360 nan 0.000 0.446 213 I N 3.392 123.928 120.570 -0.057 0.000 2.913 213 I HA 0.403 4.572 4.170 -0.001 0.000 0.302 213 I C -1.301 174.757 176.117 -0.099 0.000 1.246 213 I CA -0.593 60.645 61.300 -0.104 0.000 1.010 213 I CB 2.466 40.235 38.000 -0.384 0.000 1.259 213 I HN 0.478 nan 8.210 nan 0.000 0.434 214 T N 6.960 121.458 114.554 -0.093 0.000 2.847 214 T HA 0.537 4.887 4.350 -0.001 0.000 0.291 214 T C -0.740 173.916 174.700 -0.073 0.000 0.998 214 T CA -0.359 61.700 62.100 -0.068 0.000 0.967 214 T CB 0.968 69.807 68.868 -0.047 0.000 0.954 214 T HN 0.264 nan 8.240 nan 0.000 0.441 215 L N 3.838 125.015 121.223 -0.078 0.000 2.322 215 L HA 0.764 5.104 4.340 -0.001 0.000 0.281 215 L C 0.233 177.039 176.870 -0.105 0.000 1.014 215 L CA -0.711 54.063 54.840 -0.109 0.000 0.815 215 L CB 1.692 43.688 42.059 -0.104 0.000 1.247 215 L HN 0.681 nan 8.230 nan 0.000 0.421 216 T N -2.212 112.244 114.554 -0.163 0.000 2.900 216 T HA 0.501 4.850 4.350 -0.001 0.000 0.303 216 T C -1.143 173.421 174.700 -0.227 0.000 1.142 216 T CA -0.835 61.202 62.100 -0.105 0.000 1.007 216 T CB 1.272 70.123 68.868 -0.028 0.000 1.156 216 T HN 0.328 nan 8.240 nan 0.000 0.490 217 W N 0.953 122.302 121.300 0.081 0.000 2.448 217 W HA 0.692 5.351 4.660 -0.001 0.000 0.339 217 W C 0.278 176.852 176.519 0.092 0.000 1.124 217 W CA -0.252 57.166 57.345 0.122 0.000 1.262 217 W CB 1.416 30.966 29.460 0.149 0.000 1.251 217 W HN 0.820 nan 8.180 nan 0.000 0.597 218 Q N 1.905 121.983 119.800 0.464 0.000 2.403 218 Q HA 0.360 4.699 4.340 -0.001 0.000 0.267 218 Q C -1.439 174.567 176.000 0.010 0.000 0.991 218 Q CA -0.982 54.918 55.803 0.163 0.000 0.906 218 Q CB 1.444 30.219 28.738 0.061 0.000 1.422 218 Q HN 0.603 nan 8.270 nan 0.000 0.400 219 R N 2.571 122.920 120.500 -0.252 0.000 2.363 219 R HA 0.375 4.714 4.340 -0.001 0.000 0.297 219 R C -0.802 175.342 176.300 -0.261 0.000 1.208 219 R CA -0.618 55.134 56.100 -0.579 0.000 1.121 219 R CB 0.753 30.432 30.300 -1.035 0.000 1.124 219 R HN 0.663 nan 8.270 nan 0.000 0.561 220 D N 1.331 121.645 120.400 -0.143 0.000 2.837 220 D HA -0.201 4.439 4.640 -0.001 0.000 0.230 220 D C 0.661 176.930 176.300 -0.051 0.000 1.152 220 D CA 2.108 56.069 54.000 -0.066 0.000 0.736 220 D CB -0.861 39.904 40.800 -0.059 0.000 1.084 220 D HN 0.942 nan 8.370 nan 0.000 0.429 221 G N -0.611 108.158 108.800 -0.053 0.000 2.906 221 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.196 221 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.196 221 G C -0.320 174.546 174.900 -0.056 0.000 2.215 221 G CA 0.009 45.080 45.100 -0.048 0.000 1.518 221 G HN 0.365 nan 8.290 nan 0.000 0.495 222 E N 2.688 122.855 120.200 -0.054 0.000 2.373 222 E HA 0.420 4.770 4.350 -0.001 0.000 0.267 222 E C -0.399 176.180 176.600 -0.035 0.000 1.032 222 E CA 0.196 56.570 56.400 -0.043 0.000 0.889 222 E CB 1.017 30.696 29.700 -0.035 0.000 0.984 222 E HN 0.605 nan 8.360 nan 0.000 0.425 223 D N 1.855 122.246 120.400 -0.015 0.000 2.506 223 D HA 0.213 4.852 4.640 -0.001 0.000 0.272 223 D C -0.420 175.917 176.300 0.061 0.000 1.214 223 D CA -0.682 53.331 54.000 0.021 0.000 1.067 223 D CB 0.731 41.533 40.800 0.004 0.000 1.117 223 D HN 0.226 nan 8.370 nan 0.000 0.578 224 Q N -2.220 117.653 119.800 0.122 0.000 2.315 224 Q HA 0.532 4.872 4.340 -0.001 0.000 0.273 224 Q C -0.885 175.201 176.000 0.144 0.000 1.053 224 Q CA -0.482 55.407 55.803 0.144 0.000 0.817 224 Q CB 2.078 30.949 28.738 0.222 0.000 1.326 224 Q HN 0.502 nan 8.270 nan 0.000 0.423 225 T N 1.164 115.776 114.554 0.097 0.000 3.041 225 T HA 0.086 4.435 4.350 -0.001 0.000 0.276 225 T C 0.987 175.724 174.700 0.061 0.000 0.948 225 T CA -0.021 62.129 62.100 0.083 0.000 0.885 225 T CB 0.313 69.214 68.868 0.054 0.000 1.175 225 T HN 0.528 nan 8.240 nan 0.000 0.529 226 Q N 1.562 121.394 119.800 0.054 0.000 2.020 226 Q HA -0.076 4.263 4.340 -0.001 0.000 0.198 226 Q C 0.825 176.838 176.000 0.022 0.000 0.974 226 Q CA 1.698 57.521 55.803 0.034 0.000 0.829 226 Q CB 0.085 28.842 28.738 0.032 0.000 0.894 226 Q HN 0.327 nan 8.270 nan 0.000 0.433 227 D N -0.482 119.928 120.400 0.017 0.000 2.339 227 D HA 0.041 4.680 4.640 -0.001 0.000 0.217 227 D C -0.602 175.674 176.300 -0.039 0.000 1.050 227 D CA 0.202 54.184 54.000 -0.029 0.000 0.856 227 D CB 0.486 41.242 40.800 -0.073 0.000 0.922 227 D HN 0.050 nan 8.370 nan 0.000 0.518 228 T N 1.054 115.627 114.554 0.030 0.000 2.779 228 T HA 0.086 4.435 4.350 -0.001 0.000 0.296 228 T C 0.106 174.854 174.700 0.080 0.000 0.938 228 T CA -0.063 62.095 62.100 0.096 0.000 1.119 228 T CB 0.931 69.916 68.868 0.195 0.000 0.891 228 T HN 0.029 nan 8.240 nan 0.000 0.526 229 E N 3.865 124.128 120.200 0.105 0.000 2.149 229 E HA 0.305 4.655 4.350 -0.001 0.000 0.255 229 E C -1.011 175.616 176.600 0.045 0.000 0.888 229 E CA -0.734 55.715 56.400 0.081 0.000 0.742 229 E CB 0.448 30.230 29.700 0.138 0.000 1.164 229 E HN 0.281 nan 8.360 nan 0.000 0.422 230 L N 4.332 125.526 121.223 -0.048 0.000 2.350 230 L HA 0.270 4.610 4.340 -0.001 0.000 0.275 230 L C -0.046 176.590 176.870 -0.390 0.000 1.099 230 L CA -0.359 54.380 54.840 -0.167 0.000 0.808 230 L CB 1.475 43.477 42.059 -0.095 0.000 1.149 230 L HN 0.368 nan 8.230 nan 0.000 0.442 231 V N -0.417 119.104 119.914 -0.655 0.000 2.966 231 V HA 0.509 4.628 4.120 -0.001 0.000 0.317 231 V C 0.277 176.176 176.094 -0.325 0.000 1.070 231 V CA -1.166 60.768 62.300 -0.610 0.000 1.008 231 V CB 1.073 32.331 31.823 -0.942 0.000 1.070 231 V HN 0.697 nan 8.190 nan 0.000 0.457 232 E N 0.923 120.992 120.200 -0.218 0.000 2.442 232 E HA 0.110 4.459 4.350 -0.001 0.000 0.262 232 E C -0.109 176.449 176.600 -0.070 0.000 1.004 232 E CA 0.119 56.449 56.400 -0.117 0.000 0.928 232 E CB 0.603 30.255 29.700 -0.080 0.000 0.937 232 E HN 0.814 nan 8.360 nan 0.000 0.446 233 T N 4.217 118.763 114.554 -0.012 0.000 2.853 233 T HA 0.088 4.437 4.350 -0.001 0.000 0.298 233 T C 0.295 175.065 174.700 0.117 0.000 0.978 233 T CA 0.211 62.359 62.100 0.080 0.000 1.152 233 T CB 0.093 68.997 68.868 0.060 0.000 0.914 233 T HN 0.392 nan 8.240 nan 0.000 0.539 234 R N 3.426 124.040 120.500 0.190 0.000 2.621 234 R HA 0.551 4.890 4.340 -0.001 0.000 0.292 234 R C -3.248 173.187 176.300 0.225 0.000 0.969 234 R CA -2.453 53.756 56.100 0.182 0.000 0.887 234 R CB 1.502 31.869 30.300 0.111 0.000 1.180 234 R HN 0.258 nan 8.270 nan 0.000 0.450 235 P HA 0.069 nan 4.420 nan 0.000 0.276 235 P C 0.003 177.221 177.300 -0.136 0.000 1.230 235 P CA -0.107 62.912 63.100 -0.135 0.000 0.776 235 P CB 1.616 33.244 31.700 -0.120 0.000 0.888 236 A N 3.135 125.815 122.820 -0.233 0.000 2.016 236 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 236 A C 1.691 179.197 177.584 -0.129 0.000 1.162 236 A CA 1.538 53.492 52.037 -0.138 0.000 0.662 236 A CB -1.207 17.707 19.000 -0.143 0.000 0.812 236 A HN 0.690 nan 8.150 nan 0.000 0.450 237 G N -0.207 108.485 108.800 -0.180 0.000 2.218 237 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 237 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 237 G C 0.371 175.192 174.900 -0.132 0.000 0.994 237 G CA 0.795 45.815 45.100 -0.133 0.000 0.637 237 G HN 0.729 nan 8.290 nan 0.000 0.505 238 D N -0.021 120.288 120.400 -0.151 0.000 2.349 238 D HA 0.433 5.073 4.640 -0.001 0.000 0.214 238 D C 1.789 178.000 176.300 -0.149 0.000 1.063 238 D CA 0.747 54.673 54.000 -0.124 0.000 0.847 238 D CB -0.183 40.557 40.800 -0.100 0.000 0.933 238 D HN 1.595 nan 8.370 nan 0.000 0.513 239 G N -0.188 108.481 108.800 -0.218 0.000 2.179 239 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 239 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 239 G C 0.475 175.194 174.900 -0.301 0.000 0.990 239 G CA 0.360 45.315 45.100 -0.242 0.000 0.646 239 G HN 0.802 nan 8.290 nan 0.000 0.517 240 T N -1.660 112.697 114.554 -0.329 0.000 2.922 240 T HA 0.840 5.190 4.350 -0.001 0.000 0.281 240 T C -0.151 174.164 174.700 -0.642 0.000 1.005 240 T CA -0.790 61.142 62.100 -0.281 0.000 0.982 240 T CB 2.189 70.980 68.868 -0.128 0.000 1.158 240 T HN 0.436 nan 8.240 nan 0.000 0.566 241 F N -0.439 119.242 119.950 -0.450 0.000 2.631 241 F HA 0.650 5.176 4.527 -0.001 0.000 0.328 241 F C 0.244 175.555 175.800 -0.814 0.000 1.067 241 F CA -0.994 56.619 58.000 -0.646 0.000 0.969 241 F CB 2.340 40.925 39.000 -0.691 0.000 1.332 241 F HN 0.553 nan 8.300 nan 0.000 0.490 242 Q N 1.196 120.939 119.800 -0.096 0.000 2.315 242 Q HA 0.547 4.887 4.340 -0.001 0.000 0.273 242 Q C -1.461 174.779 176.000 0.400 0.000 1.053 242 Q CA -1.155 54.787 55.803 0.232 0.000 0.817 242 Q CB 3.668 32.548 28.738 0.237 0.000 1.326 242 Q HN 0.511 nan 8.270 nan 0.000 0.423 243 K N 2.271 122.983 120.400 0.520 0.000 2.557 243 K HA 0.475 4.794 4.320 -0.001 0.000 0.261 243 K C -1.919 174.832 176.600 0.251 0.000 0.932 243 K CA -0.603 55.865 56.287 0.301 0.000 0.829 243 K CB 1.941 34.605 32.500 0.274 0.000 1.358 243 K HN 0.721 nan 8.250 nan 0.000 0.430 244 W N 1.539 122.790 121.300 -0.082 0.000 2.950 244 W HA 0.830 5.490 4.660 -0.001 0.000 0.340 244 W C -1.820 174.602 176.519 -0.162 0.000 1.139 244 W CA -1.037 56.120 57.345 -0.313 0.000 1.188 244 W CB 1.376 30.256 29.460 -0.966 0.000 1.426 244 W HN 0.654 nan 8.180 nan 0.000 0.531 245 A N 1.607 124.645 122.820 0.363 0.000 2.414 245 A HA 0.900 5.219 4.320 -0.001 0.000 0.306 245 A C -1.410 176.602 177.584 0.713 0.000 1.054 245 A CA -0.609 51.710 52.037 0.470 0.000 0.724 245 A CB 1.421 20.618 19.000 0.327 0.000 1.267 245 A HN 1.283 nan 8.150 nan 0.000 0.418 246 A N 0.880 124.037 122.820 0.562 0.000 2.435 246 A HA 0.849 5.169 4.320 -0.001 0.000 0.304 246 A C -0.535 176.888 177.584 -0.269 0.000 1.064 246 A CA -0.207 51.924 52.037 0.156 0.000 0.727 246 A CB 1.485 20.543 19.000 0.098 0.000 1.284 246 A HN 2.185 nan 8.150 nan 0.000 0.415 247 V N -0.634 118.866 119.914 -0.690 0.000 2.876 247 V HA 0.761 4.881 4.120 -0.001 0.000 0.312 247 V C -0.478 175.322 176.094 -0.489 0.000 1.085 247 V CA -0.878 61.022 62.300 -0.668 0.000 0.945 247 V CB 1.391 32.616 31.823 -0.997 0.000 1.017 247 V HN 0.687 nan 8.190 nan 0.000 0.428 248 V N 4.068 123.791 119.914 -0.318 0.000 2.372 248 V HA 0.348 4.468 4.120 -0.001 0.000 0.261 248 V C 0.170 176.114 176.094 -0.251 0.000 1.055 248 V CA -0.225 61.935 62.300 -0.233 0.000 0.930 248 V CB 0.871 32.615 31.823 -0.133 0.000 1.031 248 V HN 0.718 nan 8.190 nan 0.000 0.479 249 V N 7.554 127.299 119.914 -0.281 0.000 2.394 249 V HA 0.330 4.449 4.120 -0.001 0.000 0.282 249 V C -2.264 173.753 176.094 -0.129 0.000 1.031 249 V CA -2.280 59.844 62.300 -0.294 0.000 0.881 249 V CB 1.679 33.232 31.823 -0.450 0.000 0.982 249 V HN 0.677 nan 8.190 nan 0.000 0.451 250 P HA 0.058 nan 4.420 nan 0.000 0.258 250 P C 0.212 177.515 177.300 0.005 0.000 1.214 250 P CA 0.215 63.313 63.100 -0.005 0.000 0.872 250 P CB -0.038 31.676 31.700 0.024 0.000 0.890 251 S N 2.610 118.316 115.700 0.010 0.000 2.562 251 S HA 0.424 4.893 4.470 -0.001 0.000 0.281 251 S C 1.346 175.967 174.600 0.034 0.000 1.333 251 S CA 0.391 58.600 58.200 0.015 0.000 1.052 251 S CB 0.303 63.524 63.200 0.035 0.000 0.884 251 S HN 0.773 nan 8.310 nan 0.000 0.506 252 G N 1.936 110.756 108.800 0.034 0.000 2.211 252 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.201 252 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.201 252 G C 0.011 174.947 174.900 0.060 0.000 0.997 252 G CA -0.049 45.078 45.100 0.045 0.000 0.652 252 G HN 0.717 nan 8.290 nan 0.000 0.500 253 Q N 0.112 119.955 119.800 0.072 0.000 2.318 253 Q HA 0.480 4.820 4.340 -0.001 0.000 0.371 253 Q C 0.440 176.545 176.000 0.174 0.000 0.896 253 Q CA -0.019 55.860 55.803 0.126 0.000 1.134 253 Q CB 0.848 29.676 28.738 0.150 0.000 1.329 253 Q HN 0.525 nan 8.270 nan 0.000 0.413 254 E N -0.336 119.941 120.200 0.128 0.000 2.437 254 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 254 E C 0.792 177.545 176.600 0.255 0.000 1.029 254 E CA 0.119 56.617 56.400 0.165 0.000 0.948 254 E CB 0.442 30.184 29.700 0.071 0.000 1.082 254 E HN 0.433 nan 8.360 nan 0.000 0.456 255 Q N 0.442 120.360 119.800 0.197 0.000 2.304 255 Q HA 0.088 4.428 4.340 -0.001 0.000 0.204 255 Q C 1.078 177.177 176.000 0.166 0.000 0.936 255 Q CA 0.163 56.058 55.803 0.154 0.000 0.878 255 Q CB -0.115 28.677 28.738 0.090 0.000 0.983 255 Q HN 0.078 nan 8.270 nan 0.000 0.516 256 R N -0.079 120.524 120.500 0.171 0.000 4.394 256 R HA 0.310 4.650 4.340 -0.001 0.000 0.257 256 R C -1.259 175.101 176.300 0.100 0.000 1.727 256 R CA -0.128 56.038 56.100 0.110 0.000 1.497 256 R CB -0.262 30.064 30.300 0.044 0.000 1.406 256 R HN 0.127 nan 8.270 nan 0.000 0.745 257 Y N 0.432 120.824 120.300 0.153 0.000 2.362 257 Y HA 0.185 4.735 4.550 -0.001 0.000 0.326 257 Y C -0.359 175.716 175.900 0.293 0.000 1.083 257 Y CA -0.640 57.599 58.100 0.232 0.000 1.073 257 Y CB 2.506 41.105 38.460 0.231 0.000 1.211 257 Y HN 0.265 nan 8.280 nan 0.000 0.433 258 T N 0.071 114.859 114.554 0.389 0.000 2.807 258 T HA 0.411 4.761 4.350 -0.001 0.000 0.279 258 T C -0.501 174.253 174.700 0.091 0.000 0.993 258 T CA -0.715 61.535 62.100 0.250 0.000 0.970 258 T CB 0.960 69.927 68.868 0.164 0.000 0.950 258 T HN 0.725 nan 8.240 nan 0.000 0.441 259 c N 4.327 122.834 118.600 -0.155 0.000 2.527 259 c HA 0.420 4.989 4.570 -0.001 0.000 0.396 259 c C -0.006 173.947 174.090 -0.228 0.000 1.289 259 c CA -0.243 55.743 56.329 -0.572 0.000 2.047 259 c CB -0.927 41.222 42.510 -0.601 0.000 2.568 259 c HN 1.022 nan 8.230 nan 0.000 0.573 260 H N 4.050 122.921 119.070 -0.332 0.000 2.646 260 H HA 0.501 5.057 4.556 -0.001 0.000 0.328 260 H C -1.172 174.055 175.328 -0.167 0.000 0.998 260 H CA -0.201 55.739 56.048 -0.180 0.000 1.225 260 H CB 1.742 31.426 29.762 -0.130 0.000 1.457 260 H HN 0.569 nan 8.280 nan 0.000 0.505 261 V N 5.570 125.368 119.914 -0.193 0.000 2.384 261 V HA 0.255 4.374 4.120 -0.001 0.000 0.287 261 V C -0.020 176.019 176.094 -0.091 0.000 1.020 261 V CA -0.733 61.490 62.300 -0.128 0.000 0.850 261 V CB 1.720 33.466 31.823 -0.128 0.000 0.987 261 V HN 0.689 nan 8.190 nan 0.000 0.436 262 Q N 3.949 123.722 119.800 -0.045 0.000 2.322 262 Q HA 0.523 4.863 4.340 -0.001 0.000 0.265 262 Q C -1.119 174.879 176.000 -0.004 0.000 0.985 262 Q CA -0.443 55.349 55.803 -0.018 0.000 0.849 262 Q CB 2.484 31.220 28.738 -0.004 0.000 1.274 262 Q HN 0.826 nan 8.270 nan 0.000 0.449 263 H N 1.071 120.076 119.070 -0.107 0.000 2.980 263 H HA 0.073 4.628 4.556 -0.001 0.000 0.367 263 H C 0.004 175.296 175.328 -0.059 0.000 1.206 263 H CA -0.169 55.811 56.048 -0.113 0.000 1.126 263 H CB 2.046 31.721 29.762 -0.146 0.000 1.838 263 H HN 0.876 nan 8.280 nan 0.000 0.552 264 E N 1.462 121.413 120.200 -0.413 0.000 2.371 264 E HA 0.002 4.352 4.350 -0.001 0.000 0.194 264 E C 1.164 177.751 176.600 -0.023 0.000 1.012 264 E CA 0.831 57.114 56.400 -0.195 0.000 0.860 264 E CB -0.043 29.518 29.700 -0.231 0.000 0.811 264 E HN 0.704 nan 8.360 nan 0.000 0.502 265 G N 1.502 110.404 108.800 0.170 0.000 2.484 265 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.218 265 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.218 265 G C 0.784 175.801 174.900 0.194 0.000 1.130 265 G CA -0.155 45.120 45.100 0.291 0.000 0.784 265 G HN 0.124 nan 8.290 nan 0.000 0.543 266 L N 1.191 122.520 121.223 0.176 0.000 2.410 266 L HA 0.165 4.505 4.340 -0.001 0.000 0.273 266 L C -0.921 175.979 176.870 0.051 0.000 1.152 266 L CA -1.407 53.484 54.840 0.085 0.000 0.855 266 L CB 1.492 43.585 42.059 0.057 0.000 1.129 266 L HN 0.030 nan 8.230 nan 0.000 0.463 267 P HA -0.036 nan 4.420 nan 0.000 0.208 267 P C -0.353 176.955 177.300 0.014 0.000 1.203 267 P CA 1.004 64.119 63.100 0.025 0.000 0.920 267 P CB 0.264 31.977 31.700 0.023 0.000 0.769 268 K N -0.279 120.125 120.400 0.007 0.000 2.130 268 K HA 0.371 4.690 4.320 -0.001 0.000 0.268 268 K C -2.453 174.135 176.600 -0.019 0.000 0.983 268 K CA -2.242 54.043 56.287 -0.003 0.000 0.893 268 K CB 0.399 32.895 32.500 -0.006 0.000 1.066 268 K HN -0.068 nan 8.250 nan 0.000 0.450 269 P HA 0.006 nan 4.420 nan 0.000 0.267 269 P C -0.752 176.446 177.300 -0.170 0.000 1.209 269 P CA 0.108 63.162 63.100 -0.077 0.000 0.763 269 P CB 0.409 32.091 31.700 -0.030 0.000 0.816 270 L N 3.533 124.640 121.223 -0.193 0.000 2.331 270 L HA 0.250 4.589 4.340 -0.001 0.000 0.278 270 L C 0.412 177.082 176.870 -0.332 0.000 1.106 270 L CA 0.251 54.975 54.840 -0.194 0.000 0.824 270 L CB 0.609 42.603 42.059 -0.108 0.000 1.142 270 L HN 0.341 nan 8.230 nan 0.000 0.443 271 T N 5.204 119.616 114.554 -0.236 0.000 2.786 271 T HA 0.515 4.865 4.350 -0.001 0.000 0.283 271 T C -0.298 174.365 174.700 -0.061 0.000 0.992 271 T CA -0.403 61.582 62.100 -0.192 0.000 0.954 271 T CB 1.251 70.057 68.868 -0.104 0.000 0.934 271 T HN 0.325 nan 8.240 nan 0.000 0.440 272 L N 3.246 124.453 121.223 -0.027 0.000 2.377 272 L HA 0.499 4.838 4.340 -0.001 0.000 0.270 272 L C 0.260 177.196 176.870 0.111 0.000 0.991 272 L CA -0.744 54.121 54.840 0.042 0.000 0.851 272 L CB 1.564 43.654 42.059 0.052 0.000 1.218 272 L HN 0.454 nan 8.230 nan 0.000 0.420 273 R N 3.205 123.779 120.500 0.123 0.000 2.531 273 R HA 0.161 4.500 4.340 -0.001 0.000 0.273 273 R C -0.804 175.642 176.300 0.243 0.000 1.070 273 R CA -0.463 55.743 56.100 0.177 0.000 1.112 273 R CB 1.150 31.514 30.300 0.108 0.000 1.049 273 R HN 0.635 nan 8.270 nan 0.000 0.508 274 W N 4.843 126.197 121.300 0.090 0.000 2.358 274 W HA 0.191 4.850 4.660 -0.001 0.000 0.307 274 W C -1.081 175.448 176.519 0.017 0.000 1.203 274 W CA -0.237 57.136 57.345 0.048 0.000 1.279 274 W CB 0.708 30.186 29.460 0.029 0.000 1.264 274 W HN 0.711 nan 8.180 nan 0.000 0.474 275 E N 0.000 119.794 120.200 -0.677 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.005 56.400 -0.658 0.000 0.976 275 E CB 0.000 29.513 29.700 -0.312 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440