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 1eez_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 4.756 3.960 1.326 0.000 0.244 1 G C 0.000 174.812 174.900 -0.146 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 2 S N 1.070 116.664 115.700 -0.176 0.000 2.614 2 S HA 0.759 6.024 4.470 1.326 0.000 0.265 2 S C -0.071 174.262 174.600 -0.445 0.000 1.303 2 S CA -0.477 57.640 58.200 -0.138 0.000 1.000 2 S CB 1.206 64.374 63.200 -0.053 0.000 0.935 2 S HN 0.722 nan 8.310 nan 0.000 0.551 3 H N -0.445 118.623 119.070 -0.002 0.000 2.941 3 H HA 0.751 6.101 4.556 1.323 0.000 0.344 3 H C -0.638 174.680 175.328 -0.017 0.000 1.235 3 H CA -0.615 55.413 56.048 -0.034 0.000 1.149 3 H CB 1.847 31.527 29.762 -0.137 0.000 1.885 3 H HN 0.909 nan 8.280 nan 0.000 0.558 4 S N 0.366 116.156 115.700 0.151 0.000 2.565 4 S HA 0.542 5.808 4.470 1.326 0.000 0.269 4 S C -0.963 173.725 174.600 0.147 0.000 1.153 4 S CA -0.969 57.308 58.200 0.128 0.000 0.835 4 S CB 2.623 65.882 63.200 0.100 0.000 1.122 4 S HN 0.606 nan 8.310 nan 0.000 0.462 5 M N 1.639 121.342 119.600 0.171 0.000 2.395 5 M HA 0.688 5.963 4.480 1.326 0.000 0.307 5 M C -1.470 174.926 176.300 0.160 0.000 1.091 5 M CA -0.308 55.112 55.300 0.199 0.000 0.919 5 M CB 1.739 34.501 32.600 0.270 0.000 1.662 5 M HN 0.917 nan 8.290 nan 0.000 0.440 6 R N 2.649 123.178 120.500 0.048 0.000 2.626 6 R HA 0.523 5.658 4.340 1.326 0.000 0.274 6 R C -2.140 173.864 176.300 -0.494 0.000 1.031 6 R CA -0.590 55.396 56.100 -0.191 0.000 0.898 6 R CB 2.274 32.371 30.300 -0.338 0.000 1.222 6 R HN 0.625 nan 8.270 nan 0.000 0.455 7 Y N 1.754 121.737 120.300 -0.530 0.000 2.350 7 Y HA 0.472 5.764 4.550 1.236 0.000 0.338 7 Y C -0.759 174.467 175.900 -1.124 0.000 0.961 7 Y CA -0.583 57.081 58.100 -0.727 0.000 1.100 7 Y CB 1.293 39.352 38.460 -0.669 0.000 1.179 7 Y HN 0.377 nan 8.280 nan 0.000 0.454 8 F N 3.800 123.405 119.950 -0.575 0.000 2.482 8 F HA 0.618 5.996 4.527 1.418 0.000 0.331 8 F C -1.012 174.319 175.800 -0.783 0.000 1.115 8 F CA -1.109 56.606 58.000 -0.474 0.000 0.955 8 F CB 1.080 39.935 39.000 -0.242 0.000 1.136 8 F HN 0.204 nan 8.300 nan 0.000 0.452 9 F N 0.675 120.625 119.950 0.001 0.000 2.518 9 F HA 0.597 4.073 4.527 -1.752 0.000 0.323 9 F C -0.177 175.505 175.800 -0.197 0.000 1.129 9 F CA -0.839 57.048 58.000 -0.187 0.000 0.920 9 F CB 2.309 41.205 39.000 -0.173 0.000 1.160 9 F HN 0.233 nan 8.300 nan 0.000 0.440 10 T N 1.454 115.943 114.554 -0.107 0.000 2.841 10 T HA 0.481 5.627 4.350 1.326 0.000 0.285 10 T C -0.904 173.806 174.700 0.017 0.000 0.991 10 T CA -0.792 61.284 62.100 -0.041 0.000 0.966 10 T CB 1.669 70.506 68.868 -0.052 0.000 0.962 10 T HN 0.502 nan 8.240 nan 0.000 0.438 11 S N 2.436 118.216 115.700 0.133 0.000 2.561 11 S HA 0.706 5.972 4.470 1.326 0.000 0.303 11 S C -0.938 173.771 174.600 0.183 0.000 1.110 11 S CA -0.533 57.819 58.200 0.252 0.000 1.034 11 S CB 0.660 64.079 63.200 0.365 0.000 1.010 11 S HN 0.489 nan 8.310 nan 0.000 0.482 12 V N 4.845 124.851 119.914 0.153 0.000 2.443 12 V HA 0.464 5.380 4.120 1.326 0.000 0.293 12 V C 0.109 176.270 176.094 0.112 0.000 1.021 12 V CA -0.931 61.437 62.300 0.113 0.000 0.848 12 V CB 1.642 33.502 31.823 0.063 0.000 0.998 12 V HN 0.982 nan 8.190 nan 0.000 0.424 13 S N 5.114 120.889 115.700 0.124 0.000 2.531 13 S HA 0.447 5.712 4.470 1.326 0.000 0.279 13 S C 0.039 174.683 174.600 0.074 0.000 1.305 13 S CA -0.565 57.703 58.200 0.114 0.000 1.058 13 S CB 0.374 63.668 63.200 0.156 0.000 0.899 13 S HN 0.711 nan 8.310 nan 0.000 0.493 14 R N 2.523 123.060 120.500 0.062 0.000 2.587 14 R HA 0.303 5.439 4.340 1.326 0.000 0.283 14 R C -2.940 173.384 176.300 0.040 0.000 1.472 14 R CA -1.838 54.286 56.100 0.040 0.000 1.578 14 R CB 0.618 30.939 30.300 0.034 0.000 1.130 14 R HN 0.461 nan 8.270 nan 0.000 0.602 15 P HA -0.049 nan 4.420 nan 0.000 0.260 15 P C 0.747 178.064 177.300 0.029 0.000 1.185 15 P CA 1.081 64.206 63.100 0.041 0.000 0.763 15 P CB 0.711 32.440 31.700 0.047 0.000 0.776 16 G N 3.477 112.293 108.800 0.027 0.000 2.143 16 G HA2 -0.283 4.472 3.960 1.326 0.000 0.248 16 G HA3 -0.283 4.472 3.960 1.326 0.000 0.248 16 G C 0.299 175.210 174.900 0.017 0.000 0.991 16 G CA 0.159 45.271 45.100 0.021 0.000 0.689 16 G HN 0.698 nan 8.290 nan 0.000 0.522 17 R N -1.422 119.090 120.500 0.020 0.000 2.579 17 R HA 0.548 5.684 4.340 1.326 0.000 0.386 17 R C 0.768 177.081 176.300 0.021 0.000 1.065 17 R CA 0.128 56.239 56.100 0.017 0.000 1.143 17 R CB 0.177 30.485 30.300 0.013 0.000 1.357 17 R HN 1.811 nan 8.270 nan 0.000 0.644 18 G N 1.216 110.030 108.800 0.024 0.000 2.582 18 G HA2 -0.221 4.535 3.960 1.326 0.000 0.222 18 G HA3 -0.221 4.535 3.960 1.326 0.000 0.222 18 G C -1.075 173.846 174.900 0.036 0.000 1.311 18 G CA -0.704 44.413 45.100 0.027 0.000 0.915 18 G HN 0.228 nan 8.290 nan 0.000 0.528 19 E N 1.780 122.005 120.200 0.041 0.000 2.374 19 E HA 0.522 5.667 4.350 1.326 0.000 0.260 19 E C -1.459 175.183 176.600 0.069 0.000 1.101 19 E CA -0.918 55.514 56.400 0.053 0.000 0.907 19 E CB 0.501 30.235 29.700 0.056 0.000 1.014 19 E HN 0.444 nan 8.360 nan 0.000 0.427 20 P HA 0.029 nan 4.420 nan 0.000 0.269 20 P C -0.461 176.920 177.300 0.135 0.000 1.215 20 P CA -0.121 63.044 63.100 0.109 0.000 0.780 20 P CB 0.566 32.343 31.700 0.130 0.000 0.898 21 R N 1.982 122.559 120.500 0.127 0.000 2.340 21 R HA 0.317 5.452 4.340 1.326 0.000 0.300 21 R C -1.036 175.399 176.300 0.224 0.000 1.069 21 R CA -0.398 55.780 56.100 0.129 0.000 0.984 21 R CB -0.291 30.047 30.300 0.064 0.000 1.003 21 R HN 0.482 nan 8.270 nan 0.000 0.459 22 F N 6.027 126.018 119.950 0.068 0.000 2.499 22 F HA 0.428 5.725 4.527 1.283 0.000 0.333 22 F C -0.998 174.872 175.800 0.117 0.000 1.138 22 F CA -1.040 57.028 58.000 0.113 0.000 0.945 22 F CB 0.858 39.975 39.000 0.194 0.000 1.181 22 F HN 0.224 nan 8.300 nan 0.000 0.435 23 I N 5.723 126.011 120.570 -0.471 0.000 2.406 23 I HA 0.627 5.593 4.170 1.326 0.000 0.290 23 I C -0.426 175.346 176.117 -0.574 0.000 0.999 23 I CA -0.776 60.282 61.300 -0.404 0.000 1.124 23 I CB 1.114 38.987 38.000 -0.211 0.000 1.289 23 I HN 0.721 nan 8.210 nan 0.000 0.441 24 A N 6.790 129.370 122.820 -0.401 0.000 2.356 24 A HA 0.863 5.978 4.320 1.326 0.000 0.310 24 A C -0.683 176.776 177.584 -0.208 0.000 1.075 24 A CA -0.532 51.290 52.037 -0.359 0.000 0.746 24 A CB 1.912 20.834 19.000 -0.130 0.000 1.221 24 A HN 0.621 nan 8.150 nan 0.000 0.443 25 V N -0.380 119.394 119.914 -0.233 0.000 2.925 25 V HA 0.998 5.914 4.120 1.326 0.000 0.311 25 V C 0.011 176.041 176.094 -0.106 0.000 1.104 25 V CA -0.103 62.122 62.300 -0.125 0.000 0.954 25 V CB 1.510 33.328 31.823 -0.008 0.000 1.022 25 V HN 1.523 nan 8.190 nan 0.000 0.427 26 G N 1.727 110.328 108.800 -0.331 0.000 2.495 26 G HA2 0.741 5.497 3.960 1.326 0.000 0.318 26 G HA3 0.741 5.497 3.960 1.326 0.000 0.318 26 G C -2.038 172.693 174.900 -0.282 0.000 1.257 26 G CA -0.692 44.062 45.100 -0.577 0.000 0.962 26 G HN 0.712 nan 8.290 nan 0.000 0.483 27 Y N -0.185 120.183 120.300 0.112 0.000 2.553 27 Y HA 0.561 5.893 4.550 1.304 0.000 0.347 27 Y C -0.281 175.851 175.900 0.387 0.000 1.019 27 Y CA -0.821 57.517 58.100 0.397 0.000 1.032 27 Y CB 2.960 41.616 38.460 0.327 0.000 1.284 27 Y HN 0.386 nan 8.280 nan 0.000 0.466 28 V N 3.724 123.936 119.914 0.497 0.000 2.376 28 V HA 0.318 5.234 4.120 1.326 0.000 0.287 28 V C -0.393 175.902 176.094 0.335 0.000 1.015 28 V CA -0.820 61.636 62.300 0.260 0.000 0.834 28 V CB 0.850 32.688 31.823 0.026 0.000 1.001 28 V HN 0.978 nan 8.190 nan 0.000 0.428 29 D N 3.266 123.836 120.400 0.283 0.000 3.608 29 D HA -0.225 5.210 4.640 1.326 0.000 0.152 29 D C 0.449 176.952 176.300 0.338 0.000 0.971 29 D CA 1.790 55.950 54.000 0.267 0.000 1.072 29 D CB -0.275 40.718 40.800 0.321 0.000 0.507 29 D HN 0.707 nan 8.370 nan 0.000 0.520 30 D N 0.686 121.323 120.400 0.396 0.000 2.525 30 D HA 0.169 5.605 4.640 1.326 0.000 0.229 30 D C -0.325 176.451 176.300 0.793 0.000 1.202 30 D CA 0.349 54.649 54.000 0.500 0.000 0.828 30 D CB 0.251 41.207 40.800 0.260 0.000 1.008 30 D HN 0.035 nan 8.370 nan 0.000 0.493 31 T N 0.905 115.885 114.554 0.709 0.000 2.791 31 T HA 0.171 5.316 4.350 1.326 0.000 0.288 31 T C 0.005 174.878 174.700 0.288 0.000 0.999 31 T CA -0.543 61.856 62.100 0.498 0.000 0.952 31 T CB 2.526 71.657 68.868 0.437 0.000 0.938 31 T HN -0.042 nan 8.240 nan 0.000 0.444 32 Q N 2.237 121.955 119.800 -0.136 0.000 2.327 32 Q HA 0.325 5.461 4.340 1.326 0.000 0.254 32 Q C -0.184 175.737 176.000 -0.132 0.000 0.952 32 Q CA -0.129 55.305 55.803 -0.615 0.000 0.884 32 Q CB 0.391 28.653 28.738 -0.794 0.000 1.224 32 Q HN 0.817 nan 8.270 nan 0.000 0.422 33 F N 1.488 121.213 119.950 -0.375 0.000 2.876 33 F HA 0.302 5.624 4.527 1.325 0.000 0.344 33 F C -0.487 175.154 175.800 -0.265 0.000 1.029 33 F CA -0.442 57.292 58.000 -0.444 0.000 1.154 33 F CB 0.206 38.762 39.000 -0.740 0.000 1.040 33 F HN 0.173 nan 8.300 nan 0.000 0.576 34 V N 0.346 119.842 119.914 -0.698 0.000 3.114 34 V HA 0.878 5.794 4.120 1.326 0.000 0.308 34 V C -0.823 175.108 176.094 -0.271 0.000 1.168 34 V CA -1.139 60.939 62.300 -0.371 0.000 1.015 34 V CB 1.991 33.605 31.823 -0.348 0.000 1.050 34 V HN 0.629 nan 8.190 nan 0.000 0.433 35 R N 1.443 121.887 120.500 -0.094 0.000 2.716 35 R HA 0.843 5.978 4.340 1.326 0.000 0.271 35 R C -2.398 173.964 176.300 0.103 0.000 1.028 35 R CA -0.690 55.378 56.100 -0.054 0.000 0.883 35 R CB 2.048 32.286 30.300 -0.103 0.000 1.250 35 R HN 0.981 nan 8.270 nan 0.000 0.465 36 F N 1.301 121.199 119.950 -0.087 0.000 2.605 36 F HA 0.402 5.724 4.527 1.326 0.000 0.320 36 F C -1.859 173.909 175.800 -0.053 0.000 1.159 36 F CA -0.726 57.257 58.000 -0.028 0.000 0.999 36 F CB 2.329 41.359 39.000 0.051 0.000 1.258 36 F HN 0.691 nan 8.300 nan 0.000 0.464 37 D N 2.916 122.886 120.400 -0.718 0.000 2.549 37 D HA 0.208 5.644 4.640 1.326 0.000 0.251 37 D C 0.673 176.572 176.300 -0.668 0.000 1.153 37 D CA 0.061 53.761 54.000 -0.499 0.000 0.861 37 D CB 2.095 42.718 40.800 -0.295 0.000 1.207 37 D HN 0.553 nan 8.370 nan 0.000 0.543 38 S N 2.494 117.986 115.700 -0.346 0.000 2.442 38 S HA -0.157 5.109 4.470 1.326 0.000 0.236 38 S C 0.880 175.419 174.600 -0.102 0.000 1.007 38 S CA 0.820 58.945 58.200 -0.125 0.000 0.965 38 S CB 0.143 63.461 63.200 0.196 0.000 0.773 38 S HN 0.371 nan 8.310 nan 0.000 0.504 39 D N 1.793 122.124 120.400 -0.114 0.000 2.350 39 D HA 0.439 5.874 4.640 1.326 0.000 0.213 39 D C 0.740 176.978 176.300 -0.103 0.000 1.031 39 D CA 0.434 54.388 54.000 -0.077 0.000 0.861 39 D CB 0.165 40.933 40.800 -0.053 0.000 0.926 39 D HN 0.582 nan 8.370 nan 0.000 0.520 40 A N 0.378 123.096 122.820 -0.170 0.000 2.351 40 A HA 0.547 5.662 4.320 1.326 0.000 0.257 40 A C 1.544 179.058 177.584 -0.116 0.000 1.087 40 A CA 0.260 52.205 52.037 -0.154 0.000 0.798 40 A CB 0.720 19.594 19.000 -0.209 0.000 1.033 40 A HN 0.122 nan 8.150 nan 0.000 0.488 41 A N 1.150 123.921 122.820 -0.082 0.000 1.898 41 A HA -0.055 5.061 4.320 1.326 0.000 0.216 41 A C 2.484 180.045 177.584 -0.039 0.000 1.181 41 A CA 2.323 54.329 52.037 -0.051 0.000 0.620 41 A CB -1.250 17.725 19.000 -0.042 0.000 0.819 41 A HN 1.742 nan 8.150 nan 0.000 0.442 42 S N -1.604 114.066 115.700 -0.049 0.000 2.374 42 S HA -0.258 5.008 4.470 1.326 0.000 0.227 42 S C 0.949 175.567 174.600 0.030 0.000 1.037 42 S CA 1.553 59.741 58.200 -0.020 0.000 1.024 42 S CB -0.427 62.752 63.200 -0.036 0.000 0.861 42 S HN 0.591 nan 8.310 nan 0.000 0.456 43 Q N 0.230 120.042 119.800 0.020 0.000 2.487 43 Q HA -0.118 5.018 4.340 1.326 0.000 0.279 43 Q C -0.441 175.796 176.000 0.396 0.000 1.228 43 Q CA 0.997 56.904 55.803 0.173 0.000 0.873 43 Q CB -1.678 27.153 28.738 0.156 0.000 1.260 43 Q HN 0.784 nan 8.270 nan 0.000 0.471 44 R N -0.678 120.040 120.500 0.363 0.000 2.808 44 R HA 0.589 5.724 4.340 1.326 0.000 0.272 44 R C -0.122 176.438 176.300 0.434 0.000 0.995 44 R CA -1.207 55.102 56.100 0.350 0.000 0.917 44 R CB 1.037 31.431 30.300 0.157 0.000 1.217 44 R HN 0.094 nan 8.270 nan 0.000 0.471 45 M N 1.780 121.597 119.600 0.362 0.000 2.228 45 M HA 0.116 5.391 4.480 1.326 0.000 0.351 45 M C -0.841 175.584 176.300 0.208 0.000 1.233 45 M CA 1.067 56.587 55.300 0.367 0.000 1.129 45 M CB 0.479 33.297 32.600 0.364 0.000 1.604 45 M HN 0.398 nan 8.290 nan 0.000 0.457 46 E N 6.148 126.390 120.200 0.070 0.000 2.288 46 E HA 0.527 5.673 4.350 1.326 0.000 0.268 46 E C -2.594 173.873 176.600 -0.223 0.000 0.885 46 E CA -2.136 54.122 56.400 -0.237 0.000 0.767 46 E CB 1.483 31.075 29.700 -0.180 0.000 1.220 46 E HN 0.481 nan 8.360 nan 0.000 0.427 47 P HA 0.149 nan 4.420 nan 0.000 0.275 47 P C -0.290 176.903 177.300 -0.179 0.000 1.227 47 P CA -0.337 62.657 63.100 -0.177 0.000 0.781 47 P CB 1.032 32.585 31.700 -0.245 0.000 0.906 48 R N 0.818 121.214 120.500 -0.174 0.000 2.572 48 R HA 0.536 5.672 4.340 1.326 0.000 0.370 48 R C 0.027 176.210 176.300 -0.196 0.000 1.005 48 R CA -0.287 55.703 56.100 -0.183 0.000 1.146 48 R CB 0.752 30.932 30.300 -0.199 0.000 1.390 48 R HN 0.583 nan 8.270 nan 0.000 0.553 49 A N 0.519 123.176 122.820 -0.271 0.000 2.549 49 A HA 0.611 5.726 4.320 1.326 0.000 0.297 49 A C -2.359 175.003 177.584 -0.371 0.000 1.061 49 A CA -1.159 50.671 52.037 -0.345 0.000 0.690 49 A CB 1.909 20.565 19.000 -0.574 0.000 1.287 49 A HN -0.190 nan 8.150 nan 0.000 0.402 50 P HA -0.161 nan 4.420 nan 0.000 0.214 50 P C 1.447 178.726 177.300 -0.034 0.000 1.163 50 P CA 2.093 65.154 63.100 -0.065 0.000 0.889 50 P CB -0.137 31.593 31.700 0.049 0.000 0.790 51 W N -0.911 120.395 121.300 0.010 0.000 2.538 51 W HA -0.019 5.431 4.660 1.317 0.000 0.254 51 W C 1.192 177.724 176.519 0.021 0.000 1.249 51 W CA 0.180 57.530 57.345 0.008 0.000 1.253 51 W CB -1.384 28.064 29.460 -0.019 0.000 1.130 51 W HN -0.020 nan 8.180 nan 0.000 0.618 52 I N 1.223 121.599 120.570 -0.324 0.000 3.854 52 I HA 0.010 4.975 4.170 1.326 0.000 0.312 52 I C 2.189 178.358 176.117 0.088 0.000 1.273 52 I CA 0.644 61.823 61.300 -0.201 0.000 1.298 52 I CB -0.197 37.577 38.000 -0.377 0.000 1.071 52 I HN -0.169 nan 8.210 nan 0.000 0.428 53 E N 0.086 120.334 120.200 0.079 0.000 2.160 53 E HA -0.247 4.898 4.350 1.326 0.000 0.195 53 E C 1.460 178.181 176.600 0.202 0.000 0.991 53 E CA 0.913 57.409 56.400 0.159 0.000 0.810 53 E CB -0.139 29.580 29.700 0.031 0.000 0.742 53 E HN 0.595 nan 8.360 nan 0.000 0.466 54 Q N 0.617 120.499 119.800 0.137 0.000 2.431 54 Q HA -0.008 5.127 4.340 1.326 0.000 0.210 54 Q C -0.165 175.903 176.000 0.114 0.000 0.958 54 Q CA 0.177 56.054 55.803 0.124 0.000 0.957 54 Q CB 0.322 29.121 28.738 0.101 0.000 1.007 54 Q HN 0.157 nan 8.270 nan 0.000 0.511 55 E N 0.493 120.746 120.200 0.089 0.000 2.354 55 E HA 0.165 5.311 4.350 1.326 0.000 0.269 55 E C 0.243 176.908 176.600 0.107 0.000 1.036 55 E CA -0.032 56.332 56.400 -0.060 0.000 0.876 55 E CB 1.054 30.371 29.700 -0.638 0.000 1.009 55 E HN 0.235 nan 8.360 nan 0.000 0.416 56 G N 2.818 111.688 108.800 0.118 0.000 2.651 56 G HA2 0.084 4.840 3.960 1.326 0.000 0.260 56 G HA3 0.084 4.840 3.960 1.326 0.000 0.260 56 G C -1.307 173.751 174.900 0.264 0.000 1.216 56 G CA -0.783 44.428 45.100 0.185 0.000 0.913 56 G HN 0.336 nan 8.290 nan 0.000 0.535 57 P HA -0.154 nan 4.420 nan 0.000 0.218 57 P C 1.333 178.778 177.300 0.242 0.000 1.148 57 P CA 0.987 64.266 63.100 0.300 0.000 0.822 57 P CB 0.244 32.063 31.700 0.199 0.000 0.784 58 E N -0.386 119.920 120.200 0.176 0.000 2.070 58 E HA -0.220 4.925 4.350 1.326 0.000 0.197 58 E C 2.085 178.751 176.600 0.109 0.000 1.004 58 E CA 1.231 57.710 56.400 0.132 0.000 0.805 58 E CB -0.887 28.887 29.700 0.123 0.000 0.744 58 E HN 0.263 nan 8.360 nan 0.000 0.451 59 Y N -0.477 119.793 120.300 -0.049 0.000 2.114 59 Y HA -0.242 5.105 4.550 1.328 0.000 0.284 59 Y C 2.150 177.888 175.900 -0.270 0.000 1.143 59 Y CA 2.270 60.240 58.100 -0.217 0.000 1.135 59 Y CB -0.835 37.403 38.460 -0.371 0.000 0.980 59 Y HN 0.062 nan 8.280 nan 0.000 0.499 60 W N 0.761 122.253 121.300 0.319 0.000 2.363 60 W HA -0.173 5.279 4.660 1.320 0.000 0.296 60 W C 2.122 178.670 176.519 0.048 0.000 1.212 60 W CA 0.886 58.341 57.345 0.183 0.000 1.260 60 W CB -0.250 29.319 29.460 0.181 0.000 1.131 60 W HN 0.067 nan 8.180 nan 0.000 0.530 61 D N -0.506 120.028 120.400 0.223 0.000 2.149 61 D HA -0.093 5.343 4.640 1.326 0.000 0.201 61 D C 2.356 178.670 176.300 0.024 0.000 0.972 61 D CA 1.667 55.740 54.000 0.121 0.000 0.835 61 D CB -0.976 39.885 40.800 0.101 0.000 0.966 61 D HN 0.232 nan 8.370 nan 0.000 0.476 62 G N 1.190 109.963 108.800 -0.045 0.000 2.414 62 G HA2 -0.222 4.534 3.960 1.326 0.000 0.215 62 G HA3 -0.222 4.534 3.960 1.326 0.000 0.215 62 G C 1.531 176.317 174.900 -0.190 0.000 1.188 62 G CA 0.410 45.434 45.100 -0.127 0.000 0.783 62 G HN 0.131 nan 8.290 nan 0.000 0.537 63 E N 0.481 120.506 120.200 -0.292 0.000 2.150 63 E HA -0.077 5.069 4.350 1.326 0.000 0.193 63 E C 2.747 179.256 176.600 -0.152 0.000 0.985 63 E CA 1.196 57.425 56.400 -0.286 0.000 0.814 63 E CB -0.672 28.791 29.700 -0.395 0.000 0.752 63 E HN 0.328 nan 8.360 nan 0.000 0.466 64 T N 1.218 115.744 114.554 -0.046 0.000 2.708 64 T HA -0.162 4.984 4.350 1.326 0.000 0.266 64 T C 1.941 176.571 174.700 -0.118 0.000 1.037 64 T CA 1.377 63.450 62.100 -0.045 0.000 1.146 64 T CB -0.115 68.798 68.868 0.076 0.000 0.865 64 T HN 0.155 nan 8.240 nan 0.000 0.435 65 R N 1.112 121.568 120.500 -0.073 0.000 2.083 65 R HA -0.111 5.024 4.340 1.326 0.000 0.237 65 R C 2.273 178.517 176.300 -0.093 0.000 1.137 65 R CA 1.588 57.646 56.100 -0.069 0.000 0.951 65 R CB -0.084 30.188 30.300 -0.048 0.000 0.851 65 R HN 0.329 nan 8.270 nan 0.000 0.434 66 K N -0.265 120.068 120.400 -0.111 0.000 2.155 66 K HA -0.060 5.056 4.320 1.326 0.000 0.203 66 K C 1.977 178.531 176.600 -0.075 0.000 1.052 66 K CA 0.973 57.215 56.287 -0.076 0.000 0.948 66 K CB -0.071 32.365 32.500 -0.107 0.000 0.728 66 K HN 0.074 nan 8.250 nan 0.000 0.448 67 V N 1.862 121.641 119.914 -0.225 0.000 2.453 67 V HA -0.215 4.701 4.120 1.326 0.000 0.247 67 V C 1.762 177.693 176.094 -0.273 0.000 1.048 67 V CA 1.700 63.831 62.300 -0.281 0.000 1.049 67 V CB -0.163 31.404 31.823 -0.427 0.000 0.672 67 V HN 0.238 nan 8.190 nan 0.000 0.457 68 K N 0.050 120.254 120.400 -0.327 0.000 2.097 68 K HA -0.080 5.036 4.320 1.326 0.000 0.206 68 K C 2.211 178.728 176.600 -0.138 0.000 1.049 68 K CA 1.387 57.537 56.287 -0.229 0.000 0.933 68 K CB -0.366 32.059 32.500 -0.126 0.000 0.717 68 K HN 0.552 nan 8.250 nan 0.000 0.442 69 A N 0.846 123.617 122.820 -0.081 0.000 1.930 69 A HA -0.168 4.947 4.320 1.326 0.000 0.217 69 A C 1.655 179.187 177.584 -0.085 0.000 1.175 69 A CA 1.407 53.403 52.037 -0.068 0.000 0.627 69 A CB -0.603 18.372 19.000 -0.042 0.000 0.815 69 A HN 0.246 nan 8.150 nan 0.000 0.443 70 H N -0.719 118.234 119.070 -0.195 0.000 2.321 70 H HA -0.075 5.214 4.556 1.222 0.000 0.300 70 H C 2.634 177.749 175.328 -0.355 0.000 1.087 70 H CA 1.613 57.552 56.048 -0.181 0.000 1.319 70 H CB -0.293 29.414 29.762 -0.092 0.000 1.379 70 H HN 0.487 nan 8.280 nan 0.000 0.501 71 S N -0.179 115.143 115.700 -0.631 0.000 2.374 71 S HA -0.265 5.000 4.470 1.326 0.000 0.227 71 S C 2.188 176.509 174.600 -0.466 0.000 1.037 71 S CA 1.710 59.180 58.200 -1.217 0.000 1.024 71 S CB -0.129 62.645 63.200 -0.711 0.000 0.861 71 S HN 0.360 nan 8.310 nan 0.000 0.456 72 Q N 0.545 120.192 119.800 -0.254 0.000 2.170 72 Q HA -0.032 5.104 4.340 1.326 0.000 0.203 72 Q C 2.070 177.988 176.000 -0.137 0.000 0.976 72 Q CA 2.140 57.855 55.803 -0.146 0.000 0.858 72 Q CB -0.997 27.676 28.738 -0.109 0.000 0.907 72 Q HN 0.577 nan 8.270 nan 0.000 0.433 73 T N -0.704 113.745 114.554 -0.176 0.000 2.737 73 T HA -0.121 5.025 4.350 1.326 0.000 0.265 73 T C 1.099 175.682 174.700 -0.195 0.000 1.038 73 T CA 1.631 63.606 62.100 -0.207 0.000 1.144 73 T CB -0.351 68.332 68.868 -0.309 0.000 0.866 73 T HN 0.486 nan 8.240 nan 0.000 0.434 74 H N 0.284 119.295 119.070 -0.098 0.000 2.521 74 H HA 0.148 5.475 4.556 1.286 0.000 0.286 74 H C 2.322 177.652 175.328 0.003 0.000 1.034 74 H CA 0.785 56.842 56.048 0.015 0.000 1.278 74 H CB 0.032 29.847 29.762 0.089 0.000 1.386 74 H HN 0.151 nan 8.280 nan 0.000 0.567 75 R N 0.401 120.920 120.500 0.032 0.000 2.119 75 R HA -0.047 5.089 4.340 1.326 0.000 0.222 75 R C 1.300 177.596 176.300 -0.007 0.000 1.088 75 R CA 0.843 56.956 56.100 0.021 0.000 0.984 75 R CB 0.135 30.427 30.300 -0.013 0.000 0.884 75 R HN 0.194 nan 8.270 nan 0.000 0.447 76 V N 1.138 121.025 119.914 -0.045 0.000 2.725 76 V HA -0.115 4.800 4.120 1.326 0.000 0.247 76 V C 1.520 177.550 176.094 -0.107 0.000 1.058 76 V CA 1.423 63.679 62.300 -0.073 0.000 1.080 76 V CB -0.134 31.637 31.823 -0.086 0.000 0.713 76 V HN 0.283 nan 8.190 nan 0.000 0.465 77 D N 0.593 120.933 120.400 -0.100 0.000 2.117 77 D HA -0.145 5.290 4.640 1.326 0.000 0.197 77 D C 2.172 178.370 176.300 -0.169 0.000 0.987 77 D CA 1.262 55.172 54.000 -0.150 0.000 0.829 77 D CB -0.161 40.612 40.800 -0.044 0.000 0.961 77 D HN 0.320 nan 8.370 nan 0.000 0.460 78 L N 0.637 121.834 121.223 -0.044 0.000 2.043 78 L HA -0.147 4.988 4.340 1.326 0.000 0.212 78 L C 2.587 179.407 176.870 -0.085 0.000 1.075 78 L CA 1.576 56.409 54.840 -0.011 0.000 0.752 78 L CB -0.613 41.500 42.059 0.090 0.000 0.891 78 L HN 0.094 nan 8.230 nan 0.000 0.432 79 G N -1.437 107.308 108.800 -0.091 0.000 2.403 79 G HA2 -0.168 4.587 3.960 1.326 0.000 0.216 79 G HA3 -0.168 4.587 3.960 1.326 0.000 0.216 79 G C 1.562 176.350 174.900 -0.188 0.000 1.154 79 G CA 0.988 46.028 45.100 -0.100 0.000 0.784 79 G HN 0.274 nan 8.290 nan 0.000 0.538 80 T N 1.683 116.063 114.554 -0.291 0.000 2.674 80 T HA -0.065 5.080 4.350 1.326 0.000 0.265 80 T C 2.426 176.710 174.700 -0.692 0.000 1.039 80 T CA 1.000 62.796 62.100 -0.506 0.000 1.150 80 T CB -0.286 68.209 68.868 -0.621 0.000 0.864 80 T HN 0.133 nan 8.240 nan 0.000 0.427 81 L N 0.753 121.588 121.223 -0.647 0.000 2.083 81 L HA -0.076 5.060 4.340 1.326 0.000 0.209 81 L C 2.877 179.622 176.870 -0.209 0.000 1.083 81 L CA 1.227 55.723 54.840 -0.574 0.000 0.752 81 L CB -0.573 40.881 42.059 -1.008 0.000 0.899 81 L HN 0.194 nan 8.230 nan 0.000 0.433 82 R N 0.514 120.894 120.500 -0.199 0.000 2.127 82 R HA -0.162 4.974 4.340 1.326 0.000 0.238 82 R C 2.061 178.358 176.300 -0.006 0.000 1.134 82 R CA 1.665 57.710 56.100 -0.091 0.000 0.975 82 R CB -0.343 29.914 30.300 -0.072 0.000 0.865 82 R HN 0.398 nan 8.270 nan 0.000 0.447 83 G N -0.840 107.938 108.800 -0.037 0.000 2.459 83 G HA2 -0.175 4.581 3.960 1.326 0.000 0.213 83 G HA3 -0.175 4.581 3.960 1.326 0.000 0.213 83 G C 0.890 175.857 174.900 0.113 0.000 1.155 83 G CA -0.083 45.034 45.100 0.029 0.000 0.811 83 G HN 0.244 nan 8.290 nan 0.000 0.534 84 Y N 0.064 120.276 120.300 -0.147 0.000 2.315 84 Y HA -0.019 5.328 4.550 1.327 0.000 0.288 84 Y C 1.623 177.286 175.900 -0.395 0.000 1.154 84 Y CA 0.041 57.961 58.100 -0.301 0.000 1.229 84 Y CB -0.363 37.834 38.460 -0.438 0.000 0.980 84 Y HN 0.336 nan 8.280 nan 0.000 0.540 85 Y N -0.868 119.505 120.300 0.121 0.000 2.507 85 Y HA 0.195 5.538 4.550 1.323 0.000 0.254 85 Y C 0.697 176.638 175.900 0.067 0.000 1.171 85 Y CA -0.670 57.489 58.100 0.098 0.000 1.238 85 Y CB -0.140 38.401 38.460 0.135 0.000 1.148 85 Y HN -0.038 nan 8.280 nan 0.000 0.525 86 N N 2.629 121.418 118.700 0.149 0.000 2.629 86 N HA -0.229 5.306 4.740 1.326 0.000 0.278 86 N C -0.952 174.629 175.510 0.118 0.000 1.102 86 N CA 0.753 53.864 53.050 0.102 0.000 0.759 86 N CB -0.530 38.003 38.487 0.077 0.000 0.911 86 N HN 0.562 nan 8.380 nan 0.000 0.553 87 Q N 0.078 119.942 119.800 0.106 0.000 2.348 87 Q HA 0.409 5.545 4.340 1.326 0.000 0.271 87 Q C -0.078 175.984 176.000 0.102 0.000 1.067 87 Q CA -0.671 55.198 55.803 0.110 0.000 0.839 87 Q CB 1.711 30.486 28.738 0.061 0.000 1.354 87 Q HN 0.386 nan 8.270 nan 0.000 0.447 88 S N 0.281 116.057 115.700 0.126 0.000 2.579 88 S HA -0.061 5.205 4.470 1.326 0.000 0.275 88 S C 0.747 175.419 174.600 0.121 0.000 1.345 88 S CA -0.020 58.242 58.200 0.103 0.000 1.031 88 S CB 0.730 63.985 63.200 0.090 0.000 0.892 88 S HN 0.763 nan 8.310 nan 0.000 0.529 89 E N 2.217 122.469 120.200 0.086 0.000 2.502 89 E HA 0.089 5.235 4.350 1.326 0.000 0.194 89 E C 1.446 178.096 176.600 0.084 0.000 1.062 89 E CA 0.546 56.997 56.400 0.084 0.000 0.867 89 E CB -0.225 29.509 29.700 0.056 0.000 0.888 89 E HN 0.725 nan 8.360 nan 0.000 0.510 90 A N 0.525 123.393 122.820 0.079 0.000 1.943 90 A HA 0.205 5.320 4.320 1.326 0.000 0.213 90 A C 1.469 179.081 177.584 0.047 0.000 1.181 90 A CA 0.639 52.709 52.037 0.055 0.000 0.653 90 A CB -0.365 18.659 19.000 0.040 0.000 0.833 90 A HN 0.283 nan 8.150 nan 0.000 0.451 91 G N -0.249 108.592 108.800 0.069 0.000 2.544 91 G HA2 0.379 5.134 3.960 1.326 0.000 0.242 91 G HA3 0.379 5.134 3.960 1.326 0.000 0.242 91 G C 0.006 174.853 174.900 -0.089 0.000 1.247 91 G CA 0.511 45.592 45.100 -0.031 0.000 0.840 91 G HN 0.335 nan 8.290 nan 0.000 0.578 92 S N 0.605 116.165 115.700 -0.233 0.000 2.438 92 S HA 0.501 5.767 4.470 1.326 0.000 0.293 92 S C -0.440 173.936 174.600 -0.374 0.000 1.141 92 S CA -0.721 57.378 58.200 -0.169 0.000 1.080 92 S CB 0.095 63.233 63.200 -0.103 0.000 0.978 92 S HN 0.620 nan 8.310 nan 0.000 0.479 93 H N 1.616 120.698 119.070 0.020 0.000 2.710 93 H HA 0.608 5.958 4.556 1.324 0.000 0.361 93 H C -0.295 175.050 175.328 0.028 0.000 1.175 93 H CA -0.553 55.485 56.048 -0.017 0.000 1.206 93 H CB 1.907 31.711 29.762 0.069 0.000 1.750 93 H HN 0.475 nan 8.280 nan 0.000 0.553 94 T N 1.791 116.397 114.554 0.088 0.000 2.848 94 T HA 0.481 5.626 4.350 1.326 0.000 0.285 94 T C -0.755 174.067 174.700 0.202 0.000 0.995 94 T CA -0.886 61.280 62.100 0.109 0.000 0.970 94 T CB 0.965 69.845 68.868 0.020 0.000 0.976 94 T HN 0.507 nan 8.240 nan 0.000 0.441 95 V N 1.450 121.514 119.914 0.250 0.000 2.604 95 V HA 0.766 5.682 4.120 1.326 0.000 0.305 95 V C -0.961 175.194 176.094 0.102 0.000 1.043 95 V CA -0.888 61.577 62.300 0.274 0.000 0.888 95 V CB 1.727 33.770 31.823 0.367 0.000 0.995 95 V HN 0.866 nan 8.190 nan 0.000 0.429 96 Q N 2.881 122.669 119.800 -0.020 0.000 2.375 96 Q HA 0.659 5.794 4.340 1.326 0.000 0.271 96 Q C -0.978 174.896 176.000 -0.212 0.000 1.074 96 Q CA -0.697 55.080 55.803 -0.044 0.000 0.808 96 Q CB 3.307 32.068 28.738 0.038 0.000 1.327 96 Q HN 0.850 nan 8.270 nan 0.000 0.441 97 R N 2.441 122.930 120.500 -0.018 0.000 2.628 97 R HA 0.622 5.757 4.340 1.326 0.000 0.288 97 R C -1.674 174.777 176.300 0.253 0.000 0.980 97 R CA -0.618 55.523 56.100 0.070 0.000 0.891 97 R CB 1.608 32.065 30.300 0.261 0.000 1.188 97 R HN 0.574 nan 8.270 nan 0.000 0.450 98 M N 5.223 124.929 119.600 0.177 0.000 2.324 98 M HA 0.326 5.601 4.480 1.326 0.000 0.288 98 M C -2.172 174.227 176.300 0.165 0.000 1.097 98 M CA -0.677 54.657 55.300 0.056 0.000 0.928 98 M CB 1.734 34.360 32.600 0.044 0.000 1.648 98 M HN 0.679 nan 8.290 nan 0.000 0.460 99 Y N 1.790 122.196 120.300 0.178 0.000 2.571 99 Y HA 0.945 7.489 4.550 3.324 0.000 0.341 99 Y C -0.532 175.584 175.900 0.358 0.000 1.076 99 Y CA -0.686 57.619 58.100 0.342 0.000 1.029 99 Y CB 1.230 40.012 38.460 0.535 0.000 1.308 99 Y HN 0.943 nan 8.280 nan 0.000 0.461 100 G N -0.373 108.858 108.800 0.718 0.000 2.321 100 G HA2 0.503 5.258 3.960 1.326 0.000 0.296 100 G HA3 0.503 5.258 3.960 1.326 0.000 0.296 100 G C -1.643 173.606 174.900 0.581 0.000 1.287 100 G CA -0.411 45.044 45.100 0.591 0.000 0.846 100 G HN 1.610 nan 8.290 nan 0.000 0.508 101 c N -0.899 117.968 118.600 0.445 0.000 2.994 101 c HA 0.922 6.287 4.570 1.326 0.000 0.304 101 c C -1.396 172.854 174.090 0.267 0.000 1.273 101 c CA -1.196 55.374 56.329 0.401 0.000 1.537 101 c CB 1.779 44.525 42.510 0.393 0.000 2.001 101 c HN 0.715 nan 8.230 nan 0.000 0.471 102 D N 1.057 121.548 120.400 0.151 0.000 2.481 102 D HA 0.668 6.103 4.640 1.326 0.000 0.244 102 D C -0.250 176.027 176.300 -0.038 0.000 1.057 102 D CA -0.078 53.964 54.000 0.069 0.000 0.848 102 D CB 2.170 43.014 40.800 0.073 0.000 1.388 102 D HN 0.906 nan 8.370 nan 0.000 0.475 103 V N -1.377 118.548 119.914 0.018 0.000 2.960 103 V HA 0.956 5.872 4.120 1.326 0.000 0.315 103 V C 0.677 176.809 176.094 0.064 0.000 1.087 103 V CA -0.795 61.529 62.300 0.040 0.000 0.982 103 V CB 1.517 33.389 31.823 0.083 0.000 1.039 103 V HN 0.500 nan 8.190 nan 0.000 0.437 104 G N 1.158 110.011 108.800 0.088 0.000 2.516 104 G HA2 0.367 5.122 3.960 1.326 0.000 0.276 104 G HA3 0.367 5.122 3.960 1.326 0.000 0.276 104 G C 1.054 176.066 174.900 0.187 0.000 1.390 104 G CA 0.122 45.276 45.100 0.090 0.000 1.050 104 G HN 1.538 nan 8.290 nan 0.000 0.519 105 S N -0.779 115.003 115.700 0.137 0.000 2.474 105 S HA -0.126 5.139 4.470 1.326 0.000 0.235 105 S C 1.327 176.043 174.600 0.193 0.000 0.997 105 S CA 1.540 59.843 58.200 0.172 0.000 0.949 105 S CB -0.159 63.084 63.200 0.071 0.000 0.766 105 S HN 0.636 nan 8.310 nan 0.000 0.517 106 D N -1.258 119.236 120.400 0.155 0.000 2.319 106 D HA -0.002 5.433 4.640 1.326 0.000 0.230 106 D C -0.164 176.284 176.300 0.246 0.000 1.094 106 D CA -0.466 53.591 54.000 0.095 0.000 0.856 106 D CB -0.878 39.958 40.800 0.060 0.000 0.915 106 D HN 0.381 nan 8.370 nan 0.000 0.517 107 W N 0.831 122.166 121.300 0.058 0.000 3.904 107 W HA -0.262 5.200 4.660 1.337 0.000 0.312 107 W C -0.225 176.332 176.519 0.063 0.000 1.159 107 W CA -0.367 57.018 57.345 0.068 0.000 0.704 107 W CB -2.461 27.024 29.460 0.041 0.000 2.209 107 W HN 0.126 nan 8.180 nan 0.000 1.468 108 R N 0.015 120.668 120.500 0.254 0.000 2.536 108 R HA 0.446 5.581 4.340 1.326 0.000 0.279 108 R C 0.266 176.675 176.300 0.180 0.000 1.001 108 R CA -1.258 54.959 56.100 0.196 0.000 1.027 108 R CB 0.598 30.986 30.300 0.147 0.000 1.096 108 R HN -0.157 nan 8.270 nan 0.000 0.502 109 F N 2.376 122.363 119.950 0.063 0.000 2.623 109 F HA -0.138 5.179 4.527 1.316 0.000 0.383 109 F C 0.592 176.417 175.800 0.042 0.000 1.077 109 F CA 0.343 58.371 58.000 0.046 0.000 1.268 109 F CB 0.479 39.494 39.000 0.025 0.000 1.053 109 F HN 0.382 nan 8.300 nan 0.000 0.571 110 L N 5.937 126.706 121.223 -0.756 0.000 2.586 110 L HA 0.394 5.530 4.340 1.326 0.000 0.204 110 L C 0.006 176.369 176.870 -0.845 0.000 1.053 110 L CA 0.970 55.485 54.840 -0.541 0.000 0.856 110 L CB -0.274 41.631 42.059 -0.257 0.000 1.192 110 L HN 0.770 nan 8.230 nan 0.000 0.484 111 R N -1.692 118.120 120.500 -1.146 0.000 2.712 111 R HA 0.650 5.785 4.340 1.326 0.000 0.272 111 R C -0.891 175.095 176.300 -0.524 0.000 1.032 111 R CA -0.538 55.066 56.100 -0.828 0.000 0.874 111 R CB 0.618 30.631 30.300 -0.478 0.000 1.256 111 R HN 0.026 nan 8.270 nan 0.000 0.468 112 G N 0.563 109.280 108.800 -0.140 0.000 2.533 112 G HA2 0.719 5.474 3.960 1.326 0.000 0.304 112 G HA3 0.719 5.474 3.960 1.326 0.000 0.304 112 G C -1.828 172.991 174.900 -0.136 0.000 1.263 112 G CA -0.684 44.514 45.100 0.163 0.000 0.964 112 G HN 0.367 nan 8.290 nan 0.000 0.479 113 Y N -1.074 119.406 120.300 0.299 0.000 2.553 113 Y HA 0.670 6.011 4.550 1.318 0.000 0.347 113 Y C -0.446 175.714 175.900 0.433 0.000 1.019 113 Y CA -1.095 57.182 58.100 0.296 0.000 1.032 113 Y CB 2.844 41.447 38.460 0.238 0.000 1.284 113 Y HN 0.754 nan 8.280 nan 0.000 0.466 114 H N 0.587 119.953 119.070 0.494 0.000 3.139 114 H HA 0.395 5.744 4.556 1.322 0.000 0.322 114 H C -1.646 174.020 175.328 0.563 0.000 1.345 114 H CA -0.378 55.987 56.048 0.528 0.000 1.637 114 H CB 0.633 30.655 29.762 0.434 0.000 1.959 114 H HN 0.743 nan 8.280 nan 0.000 0.586 115 Q N 2.364 122.372 119.800 0.346 0.000 2.359 115 Q HA 0.461 5.597 4.340 1.326 0.000 0.275 115 Q C -1.437 174.807 176.000 0.406 0.000 1.082 115 Q CA -1.190 54.856 55.803 0.405 0.000 0.849 115 Q CB 3.017 31.957 28.738 0.336 0.000 1.377 115 Q HN 0.495 nan 8.270 nan 0.000 0.452 116 Y N -0.338 120.166 120.300 0.339 0.000 2.470 116 Y HA 0.656 6.008 4.550 1.338 0.000 0.341 116 Y C -1.570 174.537 175.900 0.345 0.000 1.021 116 Y CA -0.587 57.721 58.100 0.347 0.000 1.025 116 Y CB 1.939 40.649 38.460 0.417 0.000 1.266 116 Y HN 0.746 nan 8.280 nan 0.000 0.448 117 A N 3.793 126.849 122.820 0.394 0.000 2.454 117 A HA 0.728 5.844 4.320 1.326 0.000 0.302 117 A C -2.579 175.248 177.584 0.406 0.000 1.079 117 A CA -0.611 51.658 52.037 0.387 0.000 0.731 117 A CB 1.387 20.523 19.000 0.227 0.000 1.299 117 A HN 0.624 nan 8.150 nan 0.000 0.413 118 Y N 1.041 121.457 120.300 0.193 0.000 2.338 118 Y HA 0.406 5.748 4.550 1.320 0.000 0.333 118 Y C -0.204 175.725 175.900 0.047 0.000 0.968 118 Y CA -1.156 56.994 58.100 0.084 0.000 1.123 118 Y CB 1.169 39.614 38.460 -0.024 0.000 1.165 118 Y HN 0.894 nan 8.280 nan 0.000 0.452 119 D N 4.563 124.756 120.400 -0.345 0.000 2.737 119 D HA -0.204 5.231 4.640 1.326 0.000 0.233 119 D C 1.217 177.438 176.300 -0.132 0.000 1.155 119 D CA 2.017 55.824 54.000 -0.322 0.000 0.667 119 D CB -1.036 39.452 40.800 -0.520 0.000 1.060 119 D HN 1.250 nan 8.370 nan 0.000 0.427 120 G N -0.886 107.894 108.800 -0.033 0.000 2.195 120 G HA2 -0.340 4.415 3.960 1.326 0.000 0.246 120 G HA3 -0.340 4.415 3.960 1.326 0.000 0.246 120 G C 0.321 175.250 174.900 0.048 0.000 0.984 120 G CA 0.622 45.726 45.100 0.006 0.000 0.633 120 G HN 0.467 nan 8.290 nan 0.000 0.525 121 K N 1.038 121.484 120.400 0.076 0.000 2.164 121 K HA 0.416 5.532 4.320 1.326 0.000 0.258 121 K C -0.566 176.162 176.600 0.214 0.000 0.951 121 K CA -0.965 55.396 56.287 0.124 0.000 0.844 121 K CB 1.165 33.732 32.500 0.112 0.000 1.099 121 K HN 0.099 nan 8.250 nan 0.000 0.435 122 D N 1.340 121.862 120.400 0.204 0.000 2.472 122 D HA -0.098 5.338 4.640 1.326 0.000 0.237 122 D C 0.013 176.513 176.300 0.332 0.000 1.141 122 D CA 0.835 54.989 54.000 0.256 0.000 0.875 122 D CB 0.615 41.533 40.800 0.197 0.000 1.192 122 D HN 0.511 nan 8.370 nan 0.000 0.450 123 Y N 2.295 122.741 120.300 0.243 0.000 2.808 123 Y HA 0.371 5.713 4.550 1.320 0.000 0.244 123 Y C 0.079 176.061 175.900 0.136 0.000 1.033 123 Y CA 0.069 58.296 58.100 0.211 0.000 1.415 123 Y CB 0.617 39.240 38.460 0.272 0.000 1.420 123 Y HN 0.406 nan 8.280 nan 0.000 0.484 124 I N 0.752 121.436 120.570 0.190 0.000 2.827 124 I HA 0.679 5.644 4.170 1.326 0.000 0.298 124 I C -1.857 174.510 176.117 0.417 0.000 1.235 124 I CA -0.965 60.395 61.300 0.101 0.000 1.021 124 I CB 2.087 39.955 38.000 -0.220 0.000 1.259 124 I HN 0.215 nan 8.210 nan 0.000 0.427 125 A N 5.947 129.067 122.820 0.500 0.000 2.547 125 A HA 0.630 5.746 4.320 1.326 0.000 0.297 125 A C -1.846 176.082 177.584 0.574 0.000 1.056 125 A CA -0.528 51.853 52.037 0.572 0.000 0.688 125 A CB 1.621 20.849 19.000 0.381 0.000 1.282 125 A HN 0.658 nan 8.150 nan 0.000 0.400 126 L N 1.459 122.924 121.223 0.403 0.000 2.380 126 L HA 0.376 5.511 4.340 1.326 0.000 0.273 126 L C 0.393 177.223 176.870 -0.067 0.000 1.138 126 L CA 0.475 55.193 54.840 -0.205 0.000 0.832 126 L CB 0.237 42.102 42.059 -0.323 0.000 1.124 126 L HN 0.682 nan 8.230 nan 0.000 0.454 127 K N 3.156 123.463 120.400 -0.156 0.000 2.126 127 K HA 0.053 5.168 4.320 1.326 0.000 0.257 127 K C 0.864 177.413 176.600 -0.084 0.000 1.007 127 K CA -0.111 56.139 56.287 -0.063 0.000 0.928 127 K CB 0.861 33.331 32.500 -0.049 0.000 1.013 127 K HN 0.747 nan 8.250 nan 0.000 0.473 128 E N 1.439 121.606 120.200 -0.056 0.000 2.169 128 E HA -0.284 4.862 4.350 1.326 0.000 0.202 128 E C 0.849 177.420 176.600 -0.049 0.000 1.016 128 E CA 2.231 58.587 56.400 -0.073 0.000 0.817 128 E CB 0.053 29.718 29.700 -0.058 0.000 0.736 128 E HN 0.626 nan 8.360 nan 0.000 0.462 129 D N -0.023 120.348 120.400 -0.049 0.000 2.371 129 D HA -0.154 5.282 4.640 1.326 0.000 0.221 129 D C 0.978 177.241 176.300 -0.062 0.000 0.986 129 D CA 0.524 54.502 54.000 -0.037 0.000 0.899 129 D CB -0.401 40.378 40.800 -0.034 0.000 0.902 129 D HN 0.431 nan 8.370 nan 0.000 0.530 130 L N -1.552 119.605 121.223 -0.109 0.000 3.843 130 L HA -0.310 4.825 4.340 1.326 0.000 0.411 130 L C 0.959 177.714 176.870 -0.190 0.000 1.205 130 L CA 0.642 55.388 54.840 -0.157 0.000 0.945 130 L CB -1.636 40.375 42.059 -0.080 0.000 1.929 130 L HN 0.247 nan 8.230 nan 0.000 0.934 131 R N -1.519 118.861 120.500 -0.200 0.000 2.612 131 R HA 0.201 5.336 4.340 1.326 0.000 0.260 131 R C 0.645 176.840 176.300 -0.174 0.000 0.943 131 R CA 0.716 56.729 56.100 -0.144 0.000 1.036 131 R CB 0.964 31.231 30.300 -0.055 0.000 1.520 131 R HN 0.425 nan 8.270 nan 0.000 0.563 132 S N -0.599 114.956 115.700 -0.241 0.000 2.638 132 S HA 0.615 5.880 4.470 1.326 0.000 0.302 132 S C -1.101 173.311 174.600 -0.312 0.000 1.096 132 S CA -0.860 57.247 58.200 -0.156 0.000 0.953 132 S CB 1.472 64.659 63.200 -0.022 0.000 1.107 132 S HN 0.170 nan 8.310 nan 0.000 0.503 133 W N -0.030 121.318 121.300 0.079 0.000 2.706 133 W HA 0.579 6.022 4.660 1.304 0.000 0.346 133 W C -0.434 176.112 176.519 0.045 0.000 1.071 133 W CA -0.652 56.746 57.345 0.088 0.000 1.206 133 W CB 1.924 31.441 29.460 0.094 0.000 1.413 133 W HN 0.527 nan 8.180 nan 0.000 0.542 134 T N 2.570 117.317 114.554 0.323 0.000 2.874 134 T HA 0.543 5.689 4.350 1.326 0.000 0.321 134 T C -0.243 174.524 174.700 0.111 0.000 1.075 134 T CA -0.410 61.795 62.100 0.175 0.000 0.966 134 T CB 0.201 69.162 68.868 0.155 0.000 1.001 134 T HN 0.472 nan 8.240 nan 0.000 0.476 135 A N 2.726 125.553 122.820 0.012 0.000 2.269 135 A HA 0.722 5.838 4.320 1.326 0.000 0.302 135 A C 1.424 178.950 177.584 -0.097 0.000 1.266 135 A CA -0.401 51.556 52.037 -0.133 0.000 0.894 135 A CB 0.175 19.044 19.000 -0.219 0.000 1.147 135 A HN 0.932 nan 8.150 nan 0.000 0.537 136 A N 3.037 125.793 122.820 -0.105 0.000 1.834 136 A HA 0.025 5.140 4.320 1.326 0.000 0.216 136 A C 1.082 178.659 177.584 -0.013 0.000 1.203 136 A CA 2.189 54.218 52.037 -0.014 0.000 0.621 136 A CB -0.559 18.474 19.000 0.054 0.000 0.841 136 A HN 0.869 nan 8.150 nan 0.000 0.446 137 D N -3.569 116.810 120.400 -0.035 0.000 2.636 137 D HA 0.377 5.813 4.640 1.326 0.000 0.236 137 D C 1.057 177.307 176.300 -0.082 0.000 1.176 137 D CA -0.578 53.420 54.000 -0.004 0.000 1.081 137 D CB -0.179 40.686 40.800 0.108 0.000 1.213 137 D HN -0.007 nan 8.370 nan 0.000 0.633 138 M N -0.320 119.240 119.600 -0.066 0.000 2.193 138 M HA 0.144 5.419 4.480 1.326 0.000 0.265 138 M C 2.038 178.201 176.300 -0.227 0.000 1.071 138 M CA 1.290 56.514 55.300 -0.128 0.000 1.140 138 M CB -1.155 31.387 32.600 -0.097 0.000 1.369 138 M HN 0.607 nan 8.290 nan 0.000 0.423 139 A N 0.389 123.069 122.820 -0.234 0.000 1.877 139 A HA -0.045 5.070 4.320 1.326 0.000 0.216 139 A C 2.366 179.775 177.584 -0.291 0.000 1.186 139 A CA 2.169 54.007 52.037 -0.332 0.000 0.620 139 A CB -1.029 17.722 19.000 -0.416 0.000 0.822 139 A HN 0.471 nan 8.150 nan 0.000 0.443 140 A N -0.886 121.698 122.820 -0.392 0.000 1.986 140 A HA -0.261 4.854 4.320 1.326 0.000 0.220 140 A C 2.091 179.284 177.584 -0.651 0.000 1.171 140 A CA 1.798 53.295 52.037 -0.900 0.000 0.640 140 A CB -0.577 17.886 19.000 -0.894 0.000 0.811 140 A HN 0.686 nan 8.150 nan 0.000 0.451 141 Q N -1.178 118.325 119.800 -0.495 0.000 2.224 141 Q HA -0.108 5.028 4.340 1.326 0.000 0.203 141 Q C 2.056 177.546 176.000 -0.850 0.000 0.970 141 Q CA 1.671 57.109 55.803 -0.609 0.000 0.865 141 Q CB -0.241 28.254 28.738 -0.404 0.000 0.922 141 Q HN 0.722 nan 8.270 nan 0.000 0.445 142 T N 0.115 114.340 114.554 -0.548 0.000 2.746 142 T HA -0.119 5.026 4.350 1.326 0.000 0.267 142 T C 1.881 176.341 174.700 -0.400 0.000 1.039 142 T CA 1.656 63.513 62.100 -0.405 0.000 1.142 142 T CB -0.308 68.254 68.868 -0.509 0.000 0.866 142 T HN 0.293 nan 8.240 nan 0.000 0.444 143 T N 1.542 115.818 114.554 -0.463 0.000 2.821 143 T HA -0.052 5.094 4.350 1.326 0.000 0.267 143 T C 1.952 176.130 174.700 -0.870 0.000 1.046 143 T CA 1.123 62.831 62.100 -0.654 0.000 1.139 143 T CB -0.136 68.266 68.868 -0.776 0.000 0.871 143 T HN 0.410 nan 8.240 nan 0.000 0.454 144 K N 0.177 120.110 120.400 -0.778 0.000 2.057 144 K HA -0.181 4.935 4.320 1.326 0.000 0.207 144 K C 2.172 178.560 176.600 -0.353 0.000 1.049 144 K CA 1.336 57.241 56.287 -0.637 0.000 0.931 144 K CB -0.097 32.103 32.500 -0.499 0.000 0.714 144 K HN 0.411 nan 8.250 nan 0.000 0.440 145 H N 0.415 119.354 119.070 -0.218 0.000 2.389 145 H HA -0.080 5.272 4.556 1.328 0.000 0.299 145 H C 1.953 177.216 175.328 -0.108 0.000 1.081 145 H CA 1.297 57.267 56.048 -0.130 0.000 1.345 145 H CB -0.072 29.615 29.762 -0.125 0.000 1.393 145 H HN 0.257 nan 8.280 nan 0.000 0.520 146 K N -0.009 120.373 120.400 -0.031 0.000 2.103 146 K HA -0.127 4.989 4.320 1.326 0.000 0.204 146 K C 1.739 178.414 176.600 0.124 0.000 1.052 146 K CA 0.828 57.122 56.287 0.011 0.000 0.945 146 K CB 0.052 32.538 32.500 -0.024 0.000 0.722 146 K HN 0.132 nan 8.250 nan 0.000 0.443 147 W N 1.710 122.864 121.300 -0.243 0.000 2.476 147 W HA 0.042 5.496 4.660 1.323 0.000 0.281 147 W C 1.749 178.182 176.519 -0.145 0.000 1.230 147 W CA 0.363 57.541 57.345 -0.278 0.000 1.287 147 W CB -0.446 28.632 29.460 -0.636 0.000 1.108 147 W HN 0.217 nan 8.180 nan 0.000 0.567 148 E N 0.109 120.369 120.200 0.101 0.000 2.015 148 E HA -0.146 4.999 4.350 1.326 0.000 0.191 148 E C 2.369 178.889 176.600 -0.133 0.000 0.991 148 E CA 1.597 58.041 56.400 0.074 0.000 0.802 148 E CB -0.458 29.301 29.700 0.098 0.000 0.759 148 E HN 0.053 nan 8.360 nan 0.000 0.447 149 A N 1.135 123.903 122.820 -0.087 0.000 1.948 149 A HA -0.178 4.938 4.320 1.326 0.000 0.220 149 A C 2.232 179.719 177.584 -0.162 0.000 1.177 149 A CA 1.892 53.849 52.037 -0.133 0.000 0.636 149 A CB -0.560 18.420 19.000 -0.034 0.000 0.815 149 A HN 0.305 nan 8.150 nan 0.000 0.449 150 A N -2.600 120.182 122.820 -0.064 0.000 2.251 150 A HA 0.220 5.336 4.320 1.326 0.000 0.209 150 A C 0.638 178.266 177.584 0.073 0.000 1.187 150 A CA 0.507 52.553 52.037 0.016 0.000 0.823 150 A CB -0.482 18.534 19.000 0.027 0.000 0.846 150 A HN 0.628 nan 8.150 nan 0.000 0.486 151 H N -1.691 117.420 119.070 0.069 0.000 2.819 151 H HA -0.132 5.218 4.556 1.324 0.000 0.315 151 H C 1.106 176.459 175.328 0.041 0.000 1.242 151 H CA 0.585 56.674 56.048 0.068 0.000 1.157 151 H CB -1.966 27.815 29.762 0.031 0.000 1.451 151 H HN 0.288 nan 8.280 nan 0.000 0.430 152 V N -0.120 119.856 119.914 0.104 0.000 2.379 152 V HA -0.230 4.686 4.120 1.326 0.000 0.245 152 V C 2.639 178.798 176.094 0.108 0.000 1.044 152 V CA 2.020 64.310 62.300 -0.016 0.000 1.036 152 V CB -0.578 31.066 31.823 -0.299 0.000 0.664 152 V HN 0.695 nan 8.190 nan 0.000 0.453 153 A N 0.105 123.119 122.820 0.324 0.000 1.917 153 A HA -0.295 4.821 4.320 1.326 0.000 0.219 153 A C 2.106 179.698 177.584 0.013 0.000 1.182 153 A CA 2.238 54.354 52.037 0.131 0.000 0.633 153 A CB -0.534 18.485 19.000 0.032 0.000 0.819 153 A HN 0.584 nan 8.150 nan 0.000 0.448 154 E N -0.106 120.130 120.200 0.059 0.000 2.085 154 E HA -0.216 4.930 4.350 1.326 0.000 0.194 154 E C 2.259 178.849 176.600 -0.016 0.000 0.994 154 E CA 1.714 58.126 56.400 0.020 0.000 0.801 154 E CB -0.248 29.483 29.700 0.051 0.000 0.743 154 E HN 0.788 nan 8.360 nan 0.000 0.453 155 Q N -0.066 119.720 119.800 -0.024 0.000 2.119 155 Q HA -0.062 5.073 4.340 1.326 0.000 0.201 155 Q C 2.231 178.193 176.000 -0.064 0.000 0.972 155 Q CA 0.854 56.625 55.803 -0.054 0.000 0.847 155 Q CB -0.060 28.624 28.738 -0.090 0.000 0.903 155 Q HN 0.309 nan 8.270 nan 0.000 0.433 156 L N 0.289 121.454 121.223 -0.096 0.000 2.093 156 L HA -0.139 4.996 4.340 1.326 0.000 0.208 156 L C 2.658 179.525 176.870 -0.006 0.000 1.085 156 L CA 0.972 55.755 54.840 -0.094 0.000 0.755 156 L CB -0.451 41.500 42.059 -0.180 0.000 0.904 156 L HN 0.211 nan 8.230 nan 0.000 0.435 157 R N 0.718 121.188 120.500 -0.050 0.000 2.083 157 R HA -0.212 4.924 4.340 1.326 0.000 0.237 157 R C 2.351 178.594 176.300 -0.095 0.000 1.137 157 R CA 1.692 57.742 56.100 -0.082 0.000 0.951 157 R CB -0.267 29.980 30.300 -0.089 0.000 0.851 157 R HN 0.326 nan 8.270 nan 0.000 0.434 158 A N 0.005 122.794 122.820 -0.052 0.000 1.908 158 A HA -0.235 4.881 4.320 1.326 0.000 0.218 158 A C 2.037 179.614 177.584 -0.012 0.000 1.181 158 A CA 1.504 53.515 52.037 -0.043 0.000 0.627 158 A CB -0.865 18.125 19.000 -0.017 0.000 0.818 158 A HN 0.669 nan 8.150 nan 0.000 0.445 159 Y N 0.368 120.622 120.300 -0.077 0.000 2.184 159 Y HA -0.060 5.296 4.550 1.344 0.000 0.290 159 Y C 1.912 177.816 175.900 0.007 0.000 1.129 159 Y CA 1.736 59.814 58.100 -0.037 0.000 1.144 159 Y CB -0.262 38.153 38.460 -0.075 0.000 0.995 159 Y HN 0.188 nan 8.280 nan 0.000 0.513 160 L N 0.018 121.227 121.223 -0.023 0.000 2.141 160 L HA -0.156 4.979 4.340 1.326 0.000 0.209 160 L C 1.942 178.693 176.870 -0.199 0.000 1.094 160 L CA 1.678 56.504 54.840 -0.023 0.000 0.763 160 L CB -0.416 41.743 42.059 0.167 0.000 0.908 160 L HN 0.292 nan 8.230 nan 0.000 0.437 161 E N -0.685 119.251 120.200 -0.441 0.000 2.447 161 E HA 0.046 5.192 4.350 1.326 0.000 0.195 161 E C 1.608 178.031 176.600 -0.295 0.000 1.028 161 E CA 0.425 56.406 56.400 -0.698 0.000 0.876 161 E CB 0.389 29.619 29.700 -0.783 0.000 0.885 161 E HN 0.502 nan 8.360 nan 0.000 0.500 162 G N 0.650 109.331 108.800 -0.198 0.000 2.583 162 G HA2 -0.072 4.683 3.960 1.326 0.000 0.214 162 G HA3 -0.072 4.683 3.960 1.326 0.000 0.214 162 G C 1.327 176.184 174.900 -0.072 0.000 2.072 162 G CA 0.387 45.425 45.100 -0.104 0.000 0.745 162 G HN 0.008 nan 8.290 nan 0.000 0.762 163 T N 0.656 115.177 114.554 -0.054 0.000 2.620 163 T HA -0.309 4.836 4.350 1.326 0.000 0.267 163 T C 2.288 176.990 174.700 0.004 0.000 1.044 163 T CA 1.793 63.928 62.100 0.058 0.000 1.161 163 T CB -0.858 68.064 68.868 0.089 0.000 0.862 163 T HN 0.380 nan 8.240 nan 0.000 0.438 164 c N 0.990 119.366 118.600 -0.374 0.000 2.398 164 c HA -0.093 5.273 4.570 1.326 0.000 0.276 164 c C 2.823 176.939 174.090 0.043 0.000 1.222 164 c CA 0.950 57.154 56.329 -0.210 0.000 1.746 164 c CB -1.274 41.044 42.510 -0.320 0.000 2.039 164 c HN 0.436 nan 8.230 nan 0.000 0.470 165 V N 0.247 120.183 119.914 0.037 0.000 2.453 165 V HA -0.154 4.762 4.120 1.326 0.000 0.247 165 V C 2.339 178.436 176.094 0.004 0.000 1.048 165 V CA 2.282 64.625 62.300 0.071 0.000 1.049 165 V CB -0.730 31.169 31.823 0.127 0.000 0.672 165 V HN 0.588 nan 8.190 nan 0.000 0.457 166 E N -1.023 119.172 120.200 -0.009 0.000 2.051 166 E HA -0.238 4.907 4.350 1.326 0.000 0.192 166 E C 1.995 178.456 176.600 -0.231 0.000 0.991 166 E CA 1.826 58.165 56.400 -0.102 0.000 0.799 166 E CB -0.198 29.441 29.700 -0.102 0.000 0.748 166 E HN 0.705 nan 8.360 nan 0.000 0.449 167 W N 0.347 121.519 121.300 -0.215 0.000 2.467 167 W HA -0.036 5.431 4.660 1.345 0.000 0.275 167 W C 1.991 178.135 176.519 -0.626 0.000 1.239 167 W CA 0.094 57.160 57.345 -0.465 0.000 1.266 167 W CB -0.302 28.919 29.460 -0.398 0.000 1.112 167 W HN 0.139 nan 8.180 nan 0.000 0.576 168 L N 1.168 122.335 121.223 -0.093 0.000 1.994 168 L HA -0.141 4.995 4.340 1.326 0.000 0.208 168 L C 2.299 178.986 176.870 -0.305 0.000 1.071 168 L CA 1.928 56.718 54.840 -0.083 0.000 0.745 168 L CB -0.964 41.072 42.059 -0.039 0.000 0.892 168 L HN -0.081 nan 8.230 nan 0.000 0.431 169 R N -0.770 119.530 120.500 -0.334 0.000 2.091 169 R HA -0.207 4.928 4.340 1.326 0.000 0.238 169 R C 2.461 178.578 176.300 -0.305 0.000 1.136 169 R CA 1.842 57.695 56.100 -0.412 0.000 0.959 169 R CB -0.503 29.725 30.300 -0.120 0.000 0.856 169 R HN 0.399 nan 8.270 nan 0.000 0.437 170 R N 0.015 120.325 120.500 -0.317 0.000 2.073 170 R HA -0.189 4.946 4.340 1.326 0.000 0.234 170 R C 1.834 178.047 176.300 -0.146 0.000 1.134 170 R CA 1.643 57.569 56.100 -0.290 0.000 0.952 170 R CB -0.267 29.716 30.300 -0.528 0.000 0.850 170 R HN 0.190 nan 8.270 nan 0.000 0.433 171 Y N 1.000 121.218 120.300 -0.136 0.000 2.145 171 Y HA -0.167 5.171 4.550 1.314 0.000 0.286 171 Y C 2.209 177.793 175.900 -0.527 0.000 1.145 171 Y CA 0.943 58.908 58.100 -0.226 0.000 1.148 171 Y CB -0.737 37.594 38.460 -0.215 0.000 0.981 171 Y HN 0.057 nan 8.280 nan 0.000 0.507 172 L N -0.385 120.603 121.223 -0.391 0.000 2.079 172 L HA -0.242 4.893 4.340 1.326 0.000 0.210 172 L C 2.395 179.099 176.870 -0.278 0.000 1.081 172 L CA 1.626 56.150 54.840 -0.527 0.000 0.752 172 L CB -0.453 41.069 42.059 -0.896 0.000 0.896 172 L HN 0.235 nan 8.230 nan 0.000 0.433 173 E N 0.342 120.461 120.200 -0.136 0.000 2.028 173 E HA -0.170 4.975 4.350 1.326 0.000 0.190 173 E C 1.893 178.473 176.600 -0.034 0.000 0.984 173 E CA 1.145 57.548 56.400 0.005 0.000 0.800 173 E CB 0.056 29.785 29.700 0.048 0.000 0.758 173 E HN 0.495 nan 8.360 nan 0.000 0.448 174 N N -0.786 117.898 118.700 -0.027 0.000 2.289 174 N HA -0.096 5.440 4.740 1.326 0.000 0.184 174 N C 0.994 176.510 175.510 0.010 0.000 1.016 174 N CA 0.683 53.758 53.050 0.043 0.000 0.872 174 N CB 0.103 38.687 38.487 0.161 0.000 0.973 174 N HN 0.052 nan 8.380 nan 0.000 0.433 175 G N 0.343 109.009 108.800 -0.222 0.000 4.098 175 G HA2 0.118 4.874 3.960 1.326 0.000 0.300 175 G HA3 0.118 4.874 3.960 1.326 0.000 0.300 175 G C 0.715 175.423 174.900 -0.319 0.000 1.187 175 G CA -0.396 44.467 45.100 -0.397 0.000 0.964 175 G HN 0.089 nan 8.290 nan 0.000 0.559 176 K N 1.343 121.653 120.400 -0.151 0.000 2.000 176 K HA -0.210 4.905 4.320 1.326 0.000 0.218 176 K C 2.406 178.970 176.600 -0.060 0.000 1.053 176 K CA 1.796 58.036 56.287 -0.078 0.000 0.946 176 K CB -0.092 32.400 32.500 -0.013 0.000 0.723 176 K HN 0.471 nan 8.250 nan 0.000 0.446 177 E N 0.648 120.828 120.200 -0.033 0.000 2.233 177 E HA -0.209 4.936 4.350 1.326 0.000 0.199 177 E C 1.369 177.951 176.600 -0.031 0.000 1.004 177 E CA 1.674 58.067 56.400 -0.012 0.000 0.819 177 E CB -0.395 29.309 29.700 0.007 0.000 0.738 177 E HN 0.298 nan 8.360 nan 0.000 0.478 178 T N 1.414 115.920 114.554 -0.080 0.000 3.246 178 T HA 0.177 5.322 4.350 1.326 0.000 0.231 178 T C 2.064 176.664 174.700 -0.166 0.000 0.986 178 T CA 0.458 62.489 62.100 -0.115 0.000 1.340 178 T CB -0.373 68.453 68.868 -0.070 0.000 1.063 178 T HN 0.030 nan 8.240 nan 0.000 0.427 179 L N 1.154 122.214 121.223 -0.272 0.000 2.129 179 L HA -0.146 4.990 4.340 1.326 0.000 0.212 179 L C 2.218 179.088 176.870 -0.000 0.000 1.087 179 L CA 1.472 56.195 54.840 -0.195 0.000 0.757 179 L CB -0.539 41.243 42.059 -0.461 0.000 0.896 179 L HN 0.363 nan 8.230 nan 0.000 0.434 180 Q N -0.152 119.641 119.800 -0.011 0.000 2.204 180 Q HA 0.082 5.218 4.340 1.326 0.000 0.209 180 Q C 0.340 176.420 176.000 0.133 0.000 0.861 180 Q CA -0.258 55.611 55.803 0.110 0.000 0.971 180 Q CB 0.408 29.202 28.738 0.093 0.000 1.095 180 Q HN 0.501 nan 8.270 nan 0.000 0.486 181 R N -0.710 119.859 120.500 0.116 0.000 2.546 181 R HA 0.481 5.617 4.340 1.326 0.000 0.266 181 R C -0.592 175.841 176.300 0.222 0.000 1.086 181 R CA -0.237 55.938 56.100 0.125 0.000 1.160 181 R CB 0.957 31.297 30.300 0.068 0.000 1.138 181 R HN -0.311 nan 8.270 nan 0.000 0.567 182 T N 1.116 115.797 114.554 0.212 0.000 3.078 182 T HA 0.146 5.292 4.350 1.326 0.000 0.328 182 T C -1.615 173.245 174.700 0.268 0.000 0.987 182 T CA -0.651 61.609 62.100 0.268 0.000 1.049 182 T CB 0.831 69.812 68.868 0.188 0.000 1.011 182 T HN 0.503 nan 8.240 nan 0.000 0.463 183 D N 3.190 123.802 120.400 0.354 0.000 2.365 183 D HA 0.447 5.883 4.640 1.326 0.000 0.237 183 D C 0.389 176.867 176.300 0.298 0.000 1.190 183 D CA -0.088 54.088 54.000 0.293 0.000 0.867 183 D CB 1.299 42.273 40.800 0.289 0.000 1.050 183 D HN 0.648 nan 8.370 nan 0.000 0.491 184 A N 4.987 127.938 122.820 0.219 0.000 2.445 184 A HA 0.352 5.468 4.320 1.326 0.000 0.242 184 A C -2.071 175.574 177.584 0.102 0.000 1.075 184 A CA -0.904 51.233 52.037 0.167 0.000 0.777 184 A CB 0.071 19.154 19.000 0.138 0.000 1.013 184 A HN 0.343 nan 8.150 nan 0.000 0.493 185 P HA 0.292 nan 4.420 nan 0.000 0.278 185 P C -0.965 176.414 177.300 0.130 0.000 1.238 185 P CA -0.355 62.814 63.100 0.114 0.000 0.794 185 P CB 0.836 32.479 31.700 -0.095 0.000 0.955 186 K N 1.405 121.918 120.400 0.188 0.000 2.227 186 K HA 0.438 5.554 4.320 1.326 0.000 0.280 186 K C 0.357 177.095 176.600 0.231 0.000 1.041 186 K CA -0.065 56.320 56.287 0.163 0.000 0.905 186 K CB 0.488 33.070 32.500 0.137 0.000 1.068 186 K HN 0.498 nan 8.250 nan 0.000 0.470 187 T N 0.590 115.266 114.554 0.204 0.000 2.932 187 T HA 0.686 5.831 4.350 1.326 0.000 0.289 187 T C -0.650 174.253 174.700 0.338 0.000 1.039 187 T CA -0.822 61.428 62.100 0.250 0.000 1.024 187 T CB 1.306 70.247 68.868 0.121 0.000 1.090 187 T HN 0.766 nan 8.240 nan 0.000 0.496 188 H N -0.063 119.128 119.070 0.201 0.000 2.935 188 H HA 0.479 5.831 4.556 1.326 0.000 0.297 188 H C -2.085 173.451 175.328 0.347 0.000 1.423 188 H CA -1.210 54.959 56.048 0.202 0.000 1.161 188 H CB 0.872 30.709 29.762 0.124 0.000 1.841 188 H HN 0.715 nan 8.280 nan 0.000 0.506 189 M N 1.489 121.318 119.600 0.381 0.000 2.591 189 M HA 0.454 5.730 4.480 1.326 0.000 0.306 189 M C -0.499 176.108 176.300 0.512 0.000 1.190 189 M CA -0.756 54.810 55.300 0.444 0.000 0.889 189 M CB 2.694 35.655 32.600 0.601 0.000 1.728 189 M HN 0.815 nan 8.290 nan 0.000 0.458 190 T N -2.449 112.278 114.554 0.287 0.000 2.887 190 T HA 0.484 5.630 4.350 1.326 0.000 0.288 190 T C -1.079 173.392 174.700 -0.383 0.000 1.021 190 T CA -0.717 61.403 62.100 0.033 0.000 1.000 190 T CB 1.717 70.564 68.868 -0.035 0.000 1.034 190 T HN 0.715 nan 8.240 nan 0.000 0.467 191 H N 1.981 120.635 119.070 -0.693 0.000 2.727 191 H HA 0.332 5.683 4.556 1.326 0.000 0.330 191 H C -1.146 173.835 175.328 -0.578 0.000 0.986 191 H CA -0.478 55.070 56.048 -0.834 0.000 1.251 191 H CB 0.787 29.818 29.762 -1.218 0.000 1.493 191 H HN 0.690 nan 8.280 nan 0.000 0.515 192 H N 2.783 121.590 119.070 -0.439 0.000 2.529 192 H HA 0.307 5.658 4.556 1.326 0.000 0.348 192 H C -0.432 174.688 175.328 -0.346 0.000 1.079 192 H CA -0.655 55.231 56.048 -0.269 0.000 1.198 192 H CB 1.804 31.445 29.762 -0.202 0.000 1.521 192 H HN 0.669 nan 8.280 nan 0.000 0.514 193 A N 3.932 126.708 122.820 -0.074 0.000 2.437 193 A HA 0.268 5.383 4.320 1.326 0.000 0.303 193 A C 1.287 178.816 177.584 -0.091 0.000 1.324 193 A CA -0.404 51.570 52.037 -0.105 0.000 0.983 193 A CB -0.334 18.653 19.000 -0.021 0.000 1.142 193 A HN 0.583 nan 8.150 nan 0.000 0.541 194 V N 2.662 122.494 119.914 -0.136 0.000 2.231 194 V HA -0.216 4.700 4.120 1.326 0.000 0.248 194 V C 1.896 177.947 176.094 -0.072 0.000 1.054 194 V CA 2.702 64.934 62.300 -0.114 0.000 1.015 194 V CB -0.819 30.911 31.823 -0.156 0.000 0.638 194 V HN 1.084 nan 8.190 nan 0.000 0.444 195 S N -2.274 113.388 115.700 -0.064 0.000 4.297 195 S HA 0.238 5.503 4.470 1.326 0.000 0.226 195 S C 0.768 175.386 174.600 0.028 0.000 1.134 195 S CA 0.017 58.216 58.200 -0.000 0.000 1.591 195 S CB 0.684 63.913 63.200 0.049 0.000 1.393 195 S HN 0.229 nan 8.310 nan 0.000 0.727 196 D N 1.192 121.658 120.400 0.111 0.000 2.259 196 D HA 0.110 5.546 4.640 1.326 0.000 0.216 196 D C 1.012 177.401 176.300 0.149 0.000 0.961 196 D CA 1.280 55.347 54.000 0.113 0.000 0.878 196 D CB -0.261 40.597 40.800 0.098 0.000 1.009 196 D HN 0.784 nan 8.370 nan 0.000 0.490 197 H N -0.113 118.942 119.070 -0.025 0.000 2.488 197 H HA 0.528 5.880 4.556 1.326 0.000 0.294 197 H C -0.313 174.990 175.328 -0.043 0.000 1.088 197 H CA -0.166 55.868 56.048 -0.024 0.000 1.086 197 H CB 0.176 29.928 29.762 -0.017 0.000 1.569 197 H HN 0.043 nan 8.280 nan 0.000 0.548 198 E N -0.069 119.973 120.200 -0.264 0.000 2.416 198 E HA 0.726 5.871 4.350 1.326 0.000 0.280 198 E C -1.586 174.855 176.600 -0.265 0.000 1.055 198 E CA -0.988 55.221 56.400 -0.318 0.000 0.825 198 E CB 2.452 31.884 29.700 -0.447 0.000 1.312 198 E HN 0.344 nan 8.360 nan 0.000 0.452 199 A N 0.594 123.213 122.820 -0.335 0.000 2.589 199 A HA 0.623 5.738 4.320 1.326 0.000 0.296 199 A C -1.206 176.076 177.584 -0.503 0.000 1.062 199 A CA -0.658 51.110 52.037 -0.447 0.000 0.686 199 A CB 1.889 20.491 19.000 -0.663 0.000 1.282 199 A HN 0.327 nan 8.150 nan 0.000 0.404 200 T N 1.864 116.133 114.554 -0.474 0.000 2.767 200 T HA 0.503 5.648 4.350 1.326 0.000 0.288 200 T C -0.652 173.725 174.700 -0.538 0.000 0.963 200 T CA 0.002 61.847 62.100 -0.425 0.000 1.019 200 T CB 0.556 69.273 68.868 -0.251 0.000 0.923 200 T HN 0.482 nan 8.240 nan 0.000 0.468 201 L N 4.077 124.964 121.223 -0.560 0.000 2.287 201 L HA 0.549 5.684 4.340 1.326 0.000 0.287 201 L C 0.037 176.739 176.870 -0.280 0.000 1.022 201 L CA -0.421 54.119 54.840 -0.500 0.000 0.814 201 L CB 1.009 42.668 42.059 -0.668 0.000 1.217 201 L HN 0.516 nan 8.230 nan 0.000 0.420 202 R N 3.959 124.398 120.500 -0.102 0.000 2.437 202 R HA 0.515 5.651 4.340 1.326 0.000 0.310 202 R C -1.440 174.938 176.300 0.131 0.000 0.955 202 R CA -0.486 55.585 56.100 -0.049 0.000 0.851 202 R CB 1.312 31.398 30.300 -0.356 0.000 1.161 202 R HN 0.730 nan 8.270 nan 0.000 0.446 203 c N 6.312 125.032 118.600 0.200 0.000 2.273 203 c HA 0.572 5.937 4.570 1.326 0.000 0.328 203 c C -1.057 172.964 174.090 -0.115 0.000 1.275 203 c CA -0.623 55.746 56.329 0.067 0.000 1.704 203 c CB -0.460 41.955 42.510 -0.159 0.000 2.326 203 c HN 0.882 nan 8.230 nan 0.000 0.517 204 W N 4.052 125.291 121.300 -0.103 0.000 2.551 204 W HA 0.637 6.091 4.660 1.325 0.000 0.330 204 W C -0.082 176.456 176.519 0.032 0.000 1.063 204 W CA -0.434 56.867 57.345 -0.074 0.000 1.222 204 W CB 1.513 30.686 29.460 -0.477 0.000 1.349 204 W HN 0.896 nan 8.180 nan 0.000 0.536 205 A N 4.120 127.192 122.820 0.420 0.000 2.357 205 A HA 0.851 5.966 4.320 1.326 0.000 0.295 205 A C -1.444 176.517 177.584 0.628 0.000 1.121 205 A CA -0.549 51.699 52.037 0.352 0.000 0.742 205 A CB 0.513 19.555 19.000 0.070 0.000 1.181 205 A HN 0.678 nan 8.150 nan 0.000 0.454 206 L N 1.118 122.658 121.223 0.529 0.000 2.333 206 L HA 0.647 5.782 4.340 1.326 0.000 0.263 206 L C 1.018 178.056 176.870 0.279 0.000 1.014 206 L CA -0.860 54.223 54.840 0.405 0.000 0.820 206 L CB 1.989 44.225 42.059 0.296 0.000 1.352 206 L HN 0.877 nan 8.230 nan 0.000 0.421 207 S N 1.271 117.011 115.700 0.067 0.000 3.614 207 S HA -0.215 5.050 4.470 1.326 0.000 0.360 207 S C -0.380 174.268 174.600 0.080 0.000 1.023 207 S CA 0.715 58.920 58.200 0.008 0.000 1.114 207 S CB -1.225 62.003 63.200 0.047 0.000 0.907 207 S HN 0.482 nan 8.310 nan 0.000 0.470 208 F N -0.204 119.800 119.950 0.089 0.000 2.507 208 F HA 0.832 6.154 4.527 1.325 0.000 0.327 208 F C -0.620 175.348 175.800 0.280 0.000 1.068 208 F CA -1.526 56.502 58.000 0.046 0.000 0.965 208 F CB 0.756 39.591 39.000 -0.274 0.000 1.192 208 F HN 0.151 nan 8.300 nan 0.000 0.476 209 Y N 3.145 123.714 120.300 0.449 0.000 2.482 209 Y HA 0.523 5.866 4.550 1.322 0.000 0.334 209 Y C -2.932 173.293 175.900 0.542 0.000 1.091 209 Y CA -2.413 55.990 58.100 0.505 0.000 1.027 209 Y CB 2.455 41.094 38.460 0.299 0.000 1.306 209 Y HN 0.569 nan 8.280 nan 0.000 0.446 210 P HA 0.139 nan 4.420 nan 0.000 0.274 210 P C -0.056 177.256 177.300 0.020 0.000 1.260 210 P CA 0.518 63.231 63.100 -0.646 0.000 0.793 210 P CB 1.071 32.467 31.700 -0.506 0.000 1.048 211 A N -0.118 122.506 122.820 -0.326 0.000 1.933 211 A HA -0.156 4.960 4.320 1.326 0.000 0.218 211 A C 1.156 178.730 177.584 -0.017 0.000 1.175 211 A CA 1.236 53.007 52.037 -0.443 0.000 0.628 211 A CB -1.244 17.040 19.000 -1.192 0.000 0.814 211 A HN 0.643 nan 8.150 nan 0.000 0.444 212 E N -0.254 119.895 120.200 -0.085 0.000 2.558 212 E HA 0.296 5.441 4.350 1.326 0.000 0.255 212 E C -0.464 176.141 176.600 0.007 0.000 0.968 212 E CA 0.594 56.955 56.400 -0.065 0.000 0.939 212 E CB -0.076 29.554 29.700 -0.117 0.000 0.921 212 E HN 0.432 nan 8.360 nan 0.000 0.477 213 I N 2.907 123.455 120.570 -0.038 0.000 2.882 213 I HA 0.296 5.261 4.170 1.326 0.000 0.298 213 I C -1.443 174.618 176.117 -0.093 0.000 1.462 213 I CA -0.356 60.899 61.300 -0.076 0.000 1.000 213 I CB 2.223 40.051 38.000 -0.287 0.000 1.340 213 I HN 0.456 nan 8.210 nan 0.000 0.462 214 T N 6.730 121.229 114.554 -0.092 0.000 2.847 214 T HA 0.557 5.703 4.350 1.326 0.000 0.291 214 T C -1.195 173.454 174.700 -0.085 0.000 0.998 214 T CA -0.265 61.789 62.100 -0.076 0.000 0.967 214 T CB 1.249 70.082 68.868 -0.058 0.000 0.954 214 T HN 0.308 nan 8.240 nan 0.000 0.441 215 L N 5.016 126.187 121.223 -0.086 0.000 2.377 215 L HA 0.625 5.761 4.340 1.326 0.000 0.270 215 L C 0.066 176.885 176.870 -0.084 0.000 0.991 215 L CA -0.049 54.727 54.840 -0.107 0.000 0.851 215 L CB 0.979 42.969 42.059 -0.114 0.000 1.218 215 L HN 0.828 nan 8.230 nan 0.000 0.420 216 T N -0.461 114.043 114.554 -0.084 0.000 2.916 216 T HA 0.654 5.799 4.350 1.326 0.000 0.292 216 T C -0.744 173.934 174.700 -0.037 0.000 1.064 216 T CA -0.705 61.389 62.100 -0.009 0.000 1.011 216 T CB 1.255 70.147 68.868 0.040 0.000 1.152 216 T HN 0.403 nan 8.240 nan 0.000 0.510 217 W N 0.256 121.634 121.300 0.130 0.000 2.639 217 W HA 0.653 6.109 4.660 1.326 0.000 0.347 217 W C -0.021 176.605 176.519 0.177 0.000 1.067 217 W CA -0.601 56.853 57.345 0.181 0.000 1.218 217 W CB 1.989 31.555 29.460 0.177 0.000 1.393 217 W HN 0.668 nan 8.180 nan 0.000 0.557 218 Q N 1.672 121.800 119.800 0.547 0.000 2.416 218 Q HA 0.471 5.607 4.340 1.326 0.000 0.281 218 Q C -1.184 174.889 176.000 0.120 0.000 1.067 218 Q CA -1.316 54.651 55.803 0.273 0.000 0.809 218 Q CB 3.263 32.136 28.738 0.224 0.000 1.418 218 Q HN 0.381 nan 8.270 nan 0.000 0.411 219 R N 1.481 121.914 120.500 -0.111 0.000 2.476 219 R HA 0.193 5.328 4.340 1.326 0.000 0.305 219 R C -1.101 175.090 176.300 -0.182 0.000 0.965 219 R CA -0.185 55.660 56.100 -0.425 0.000 0.867 219 R CB 0.698 30.621 30.300 -0.629 0.000 1.176 219 R HN 0.661 nan 8.270 nan 0.000 0.447 220 D N 3.540 123.865 120.400 -0.125 0.000 2.751 220 D HA -0.186 5.250 4.640 1.326 0.000 0.233 220 D C 0.707 176.997 176.300 -0.017 0.000 1.149 220 D CA 1.951 55.922 54.000 -0.048 0.000 0.682 220 D CB -0.999 39.767 40.800 -0.055 0.000 1.068 220 D HN 1.081 nan 8.370 nan 0.000 0.429 221 G N -0.393 108.415 108.800 0.013 0.000 2.155 221 G HA2 -0.350 4.406 3.960 1.326 0.000 0.257 221 G HA3 -0.350 4.406 3.960 1.326 0.000 0.257 221 G C 0.002 174.894 174.900 -0.013 0.000 0.983 221 G CA 0.689 45.797 45.100 0.013 0.000 0.676 221 G HN 0.521 nan 8.290 nan 0.000 0.528 222 E N 0.856 121.047 120.200 -0.015 0.000 2.191 222 E HA 0.473 5.619 4.350 1.326 0.000 0.278 222 E C -0.797 175.809 176.600 0.010 0.000 0.972 222 E CA -0.877 55.514 56.400 -0.015 0.000 0.804 222 E CB 0.975 30.660 29.700 -0.025 0.000 1.110 222 E HN 0.328 nan 8.360 nan 0.000 0.394 223 D N 2.722 123.129 120.400 0.011 0.000 2.450 223 D HA -0.026 5.410 4.640 1.326 0.000 0.247 223 D C 0.139 176.477 176.300 0.063 0.000 1.162 223 D CA 0.281 54.306 54.000 0.040 0.000 0.879 223 D CB 0.602 41.412 40.800 0.017 0.000 1.163 223 D HN 0.212 nan 8.370 nan 0.000 0.472 224 Q N 1.893 121.765 119.800 0.120 0.000 2.286 224 Q HA 0.063 5.198 4.340 1.326 0.000 0.281 224 Q C 0.955 177.024 176.000 0.115 0.000 0.897 224 Q CA -0.050 55.829 55.803 0.128 0.000 1.023 224 Q CB 0.283 29.145 28.738 0.206 0.000 1.151 224 Q HN 0.505 nan 8.270 nan 0.000 0.445 225 T N 1.080 115.683 114.554 0.082 0.000 2.565 225 T HA -0.259 4.886 4.350 1.326 0.000 0.265 225 T C 1.655 176.385 174.700 0.049 0.000 1.082 225 T CA 1.656 63.793 62.100 0.061 0.000 1.173 225 T CB 0.046 68.934 68.868 0.034 0.000 0.864 225 T HN 0.468 nan 8.240 nan 0.000 0.425 226 Q N 0.648 120.471 119.800 0.037 0.000 2.291 226 Q HA -0.081 5.054 4.340 1.326 0.000 0.206 226 Q C 1.062 177.079 176.000 0.027 0.000 0.976 226 Q CA 0.919 56.737 55.803 0.026 0.000 0.875 226 Q CB -0.045 28.704 28.738 0.019 0.000 0.927 226 Q HN 0.605 nan 8.270 nan 0.000 0.450 227 D N 0.391 120.815 120.400 0.040 0.000 2.402 227 D HA 0.077 5.513 4.640 1.326 0.000 0.216 227 D C -0.242 176.076 176.300 0.030 0.000 1.128 227 D CA 0.224 54.242 54.000 0.029 0.000 0.833 227 D CB 0.720 41.542 40.800 0.037 0.000 0.971 227 D HN -0.007 nan 8.370 nan 0.000 0.503 228 T N 1.052 115.643 114.554 0.061 0.000 2.795 228 T HA 0.222 5.368 4.350 1.326 0.000 0.282 228 T C -0.003 174.739 174.700 0.069 0.000 0.980 228 T CA -0.516 61.641 62.100 0.094 0.000 1.012 228 T CB 2.343 71.320 68.868 0.180 0.000 0.936 228 T HN -0.100 nan 8.240 nan 0.000 0.457 229 E N 3.173 123.428 120.200 0.093 0.000 2.089 229 E HA 0.423 5.568 4.350 1.326 0.000 0.284 229 E C -1.369 175.250 176.600 0.032 0.000 1.023 229 E CA -0.646 55.806 56.400 0.087 0.000 0.819 229 E CB 0.268 30.086 29.700 0.196 0.000 1.076 229 E HN 0.326 nan 8.360 nan 0.000 0.396 230 L N 6.838 127.988 121.223 -0.120 0.000 2.372 230 L HA 0.422 5.557 4.340 1.326 0.000 0.273 230 L C -0.881 175.742 176.870 -0.412 0.000 0.989 230 L CA -1.045 53.652 54.840 -0.238 0.000 0.841 230 L CB 1.429 43.426 42.059 -0.103 0.000 1.225 230 L HN 0.504 nan 8.230 nan 0.000 0.414 231 V N 1.571 121.028 119.914 -0.763 0.000 3.083 231 V HA 0.481 5.397 4.120 1.326 0.000 0.306 231 V C 0.334 176.198 176.094 -0.383 0.000 1.077 231 V CA -0.751 61.142 62.300 -0.679 0.000 1.073 231 V CB 1.110 32.297 31.823 -1.060 0.000 1.081 231 V HN 0.911 nan 8.190 nan 0.000 0.474 232 E N 1.129 121.174 120.200 -0.258 0.000 2.344 232 E HA 0.137 5.282 4.350 1.326 0.000 0.270 232 E C -0.211 176.326 176.600 -0.105 0.000 1.021 232 E CA -0.390 55.920 56.400 -0.150 0.000 0.887 232 E CB 0.610 30.247 29.700 -0.106 0.000 0.997 232 E HN 0.873 nan 8.360 nan 0.000 0.429 233 T N 5.460 119.981 114.554 -0.055 0.000 2.831 233 T HA 0.034 5.179 4.350 1.326 0.000 0.291 233 T C -0.290 174.453 174.700 0.072 0.000 0.981 233 T CA -0.004 62.120 62.100 0.041 0.000 1.174 233 T CB -0.026 68.868 68.868 0.044 0.000 0.929 233 T HN 0.377 nan 8.240 nan 0.000 0.532 234 R N 4.427 125.008 120.500 0.135 0.000 2.758 234 R HA 0.670 5.806 4.340 1.326 0.000 0.265 234 R C -2.871 173.580 176.300 0.252 0.000 1.016 234 R CA -2.650 53.545 56.100 0.160 0.000 1.040 234 R CB -0.280 30.088 30.300 0.114 0.000 1.152 234 R HN 0.263 nan 8.270 nan 0.000 0.503 235 P HA 0.175 nan 4.420 nan 0.000 0.288 235 P C -0.518 176.737 177.300 -0.075 0.000 1.267 235 P CA -0.535 62.571 63.100 0.010 0.000 0.815 235 P CB 1.835 33.556 31.700 0.035 0.000 0.989 236 A N 2.661 125.363 122.820 -0.196 0.000 2.067 236 A HA 0.303 5.418 4.320 1.326 0.000 0.217 236 A C 1.633 179.159 177.584 -0.097 0.000 1.156 236 A CA 1.419 53.385 52.037 -0.118 0.000 0.683 236 A CB -1.293 17.618 19.000 -0.149 0.000 0.808 236 A HN 0.709 nan 8.150 nan 0.000 0.455 237 G N -0.087 108.637 108.800 -0.127 0.000 2.195 237 G HA2 -0.256 4.499 3.960 1.326 0.000 0.224 237 G HA3 -0.256 4.499 3.960 1.326 0.000 0.224 237 G C 0.287 175.129 174.900 -0.097 0.000 0.990 237 G CA 0.842 45.889 45.100 -0.088 0.000 0.639 237 G HN 0.879 nan 8.290 nan 0.000 0.514 238 D N -0.672 119.653 120.400 -0.125 0.000 2.501 238 D HA 0.460 5.895 4.640 1.326 0.000 0.224 238 D C 1.618 177.838 176.300 -0.133 0.000 1.202 238 D CA 0.618 54.554 54.000 -0.107 0.000 0.829 238 D CB -0.196 40.553 40.800 -0.086 0.000 1.023 238 D HN 1.535 nan 8.370 nan 0.000 0.499 239 G N 0.010 108.693 108.800 -0.195 0.000 2.213 239 G HA2 -0.241 4.514 3.960 1.326 0.000 0.236 239 G HA3 -0.241 4.514 3.960 1.326 0.000 0.236 239 G C 0.493 175.207 174.900 -0.311 0.000 0.991 239 G CA 0.336 45.316 45.100 -0.199 0.000 0.629 239 G HN 0.826 nan 8.290 nan 0.000 0.517 240 T N -1.232 113.094 114.554 -0.379 0.000 2.936 240 T HA 0.811 5.957 4.350 1.326 0.000 0.282 240 T C -0.044 174.162 174.700 -0.824 0.000 1.003 240 T CA -0.763 61.090 62.100 -0.412 0.000 1.005 240 T CB 2.173 70.927 68.868 -0.191 0.000 1.097 240 T HN 0.343 nan 8.240 nan 0.000 0.532 241 F N -0.257 119.405 119.950 -0.481 0.000 2.613 241 F HA 0.675 5.996 4.527 1.323 0.000 0.342 241 F C 0.516 175.764 175.800 -0.920 0.000 1.066 241 F CA -0.994 56.618 58.000 -0.647 0.000 1.002 241 F CB 1.941 40.580 39.000 -0.601 0.000 1.319 241 F HN 0.560 nan 8.300 nan 0.000 0.495 242 Q N 0.710 120.396 119.800 -0.189 0.000 2.418 242 Q HA 0.562 5.698 4.340 1.326 0.000 0.282 242 Q C -1.511 174.719 176.000 0.382 0.000 1.044 242 Q CA -1.249 54.656 55.803 0.170 0.000 0.813 242 Q CB 3.841 32.733 28.738 0.255 0.000 1.428 242 Q HN 0.550 nan 8.270 nan 0.000 0.402 243 K N 1.492 122.191 120.400 0.498 0.000 2.587 243 K HA 0.519 5.635 4.320 1.326 0.000 0.276 243 K C -2.046 174.653 176.600 0.165 0.000 0.956 243 K CA -0.586 55.843 56.287 0.237 0.000 0.857 243 K CB 1.950 34.587 32.500 0.229 0.000 1.431 243 K HN 0.745 nan 8.250 nan 0.000 0.420 244 W N 0.825 122.007 121.300 -0.198 0.000 3.167 244 W HA 0.785 6.242 4.660 1.328 0.000 0.324 244 W C -2.045 174.320 176.519 -0.256 0.000 1.230 244 W CA -1.019 56.065 57.345 -0.436 0.000 1.184 244 W CB 1.291 30.048 29.460 -1.173 0.000 1.414 244 W HN 0.685 nan 8.180 nan 0.000 0.551 245 A N 1.722 124.712 122.820 0.284 0.000 2.356 245 A HA 0.894 6.010 4.320 1.326 0.000 0.310 245 A C -1.189 176.773 177.584 0.629 0.000 1.075 245 A CA -0.420 51.840 52.037 0.370 0.000 0.746 245 A CB 1.269 20.405 19.000 0.226 0.000 1.221 245 A HN 1.317 nan 8.150 nan 0.000 0.443 246 A N 1.237 124.355 122.820 0.497 0.000 2.469 246 A HA 0.930 6.046 4.320 1.326 0.000 0.299 246 A C -0.382 177.131 177.584 -0.118 0.000 1.098 246 A CA -0.096 52.037 52.037 0.160 0.000 0.737 246 A CB 1.528 20.559 19.000 0.052 0.000 1.312 246 A HN 2.317 nan 8.150 nan 0.000 0.414 247 V N -1.911 117.727 119.914 -0.460 0.000 3.188 247 V HA 0.828 5.743 4.120 1.326 0.000 0.305 247 V C -0.916 174.882 176.094 -0.493 0.000 1.232 247 V CA -0.839 61.176 62.300 -0.474 0.000 1.043 247 V CB 1.340 32.748 31.823 -0.692 0.000 1.068 247 V HN 0.825 nan 8.190 nan 0.000 0.439 248 V N 2.104 121.793 119.914 -0.374 0.000 2.394 248 V HA 0.578 5.493 4.120 1.326 0.000 0.282 248 V C -0.098 175.740 176.094 -0.428 0.000 1.031 248 V CA -0.403 61.682 62.300 -0.360 0.000 0.881 248 V CB 1.351 33.033 31.823 -0.235 0.000 0.982 248 V HN 0.749 nan 8.190 nan 0.000 0.451 249 V N 7.517 127.133 119.914 -0.497 0.000 2.384 249 V HA 0.373 5.288 4.120 1.326 0.000 0.287 249 V C -2.331 173.611 176.094 -0.253 0.000 1.020 249 V CA -2.054 59.957 62.300 -0.482 0.000 0.850 249 V CB 1.803 33.218 31.823 -0.680 0.000 0.987 249 V HN 0.724 nan 8.190 nan 0.000 0.436 250 P HA 0.130 nan 4.420 nan 0.000 0.269 250 P C 0.018 177.304 177.300 -0.023 0.000 1.209 250 P CA 0.108 63.170 63.100 -0.064 0.000 0.776 250 P CB 0.407 32.115 31.700 0.013 0.000 0.876 251 S N 1.918 117.615 115.700 -0.005 0.000 2.573 251 S HA 0.221 5.486 4.470 1.326 0.000 0.297 251 S C 1.583 176.212 174.600 0.050 0.000 1.280 251 S CA 1.203 59.420 58.200 0.028 0.000 1.061 251 S CB -0.769 62.463 63.200 0.054 0.000 0.812 251 S HN 0.939 nan 8.310 nan 0.000 0.500 252 G N 2.577 111.412 108.800 0.059 0.000 2.155 252 G HA2 -0.278 4.477 3.960 1.326 0.000 0.257 252 G HA3 -0.278 4.477 3.960 1.326 0.000 0.257 252 G C 0.261 175.215 174.900 0.090 0.000 0.983 252 G CA 0.466 45.608 45.100 0.071 0.000 0.676 252 G HN 0.731 nan 8.290 nan 0.000 0.528 253 Q N -1.025 118.837 119.800 0.104 0.000 2.155 253 Q HA 0.272 5.408 4.340 1.326 0.000 0.220 253 Q C 1.578 177.723 176.000 0.243 0.000 0.819 253 Q CA 0.025 55.926 55.803 0.165 0.000 1.032 253 Q CB 0.415 29.274 28.738 0.202 0.000 1.151 253 Q HN 0.534 nan 8.270 nan 0.000 0.487 254 E N 1.090 121.400 120.200 0.183 0.000 2.153 254 E HA -0.223 4.923 4.350 1.326 0.000 0.194 254 E C 1.508 178.293 176.600 0.309 0.000 0.988 254 E CA 1.281 57.818 56.400 0.229 0.000 0.811 254 E CB 0.140 29.991 29.700 0.252 0.000 0.746 254 E HN 0.371 nan 8.360 nan 0.000 0.466 255 Q N 0.052 119.993 119.800 0.235 0.000 2.170 255 Q HA -0.093 5.043 4.340 1.326 0.000 0.203 255 Q C 1.835 177.944 176.000 0.181 0.000 0.976 255 Q CA 1.201 57.118 55.803 0.189 0.000 0.858 255 Q CB -0.152 28.662 28.738 0.127 0.000 0.907 255 Q HN 0.191 nan 8.270 nan 0.000 0.433 256 R N -0.486 120.124 120.500 0.184 0.000 2.189 256 R HA -0.003 5.133 4.340 1.326 0.000 0.218 256 R C -0.105 176.193 176.300 -0.002 0.000 1.074 256 R CA 0.490 56.618 56.100 0.048 0.000 0.991 256 R CB 0.058 30.313 30.300 -0.074 0.000 0.883 256 R HN 0.216 nan 8.270 nan 0.000 0.457 257 Y N 0.908 121.304 120.300 0.161 0.000 2.323 257 Y HA 0.207 5.552 4.550 1.326 0.000 0.331 257 Y C 0.610 176.754 175.900 0.407 0.000 1.092 257 Y CA -0.722 57.542 58.100 0.273 0.000 1.150 257 Y CB 1.562 40.119 38.460 0.161 0.000 1.200 257 Y HN -0.098 nan 8.280 nan 0.000 0.472 258 T N -0.650 114.230 114.554 0.544 0.000 2.876 258 T HA 0.478 5.623 4.350 1.326 0.000 0.289 258 T C -0.907 173.754 174.700 -0.064 0.000 1.014 258 T CA -0.876 61.355 62.100 0.218 0.000 0.986 258 T CB 1.212 70.124 68.868 0.072 0.000 1.021 258 T HN 0.773 nan 8.240 nan 0.000 0.458 259 c N 4.235 122.479 118.600 -0.593 0.000 2.319 259 c HA 0.594 5.960 4.570 1.326 0.000 0.335 259 c C -0.443 173.201 174.090 -0.744 0.000 1.274 259 c CA -0.386 55.341 56.329 -1.004 0.000 1.806 259 c CB -0.777 40.988 42.510 -1.243 0.000 2.329 259 c HN 0.995 nan 8.230 nan 0.000 0.524 260 H N 4.513 123.393 119.070 -0.316 0.000 2.539 260 H HA 0.463 5.814 4.556 1.326 0.000 0.332 260 H C -0.835 174.390 175.328 -0.171 0.000 1.031 260 H CA -0.294 55.649 56.048 -0.175 0.000 1.206 260 H CB 1.791 31.489 29.762 -0.106 0.000 1.446 260 H HN 0.509 nan 8.280 nan 0.000 0.496 261 V N 4.196 124.074 119.914 -0.060 0.000 2.357 261 V HA 0.193 5.108 4.120 1.326 0.000 0.284 261 V C 0.013 176.089 176.094 -0.030 0.000 1.018 261 V CA -0.672 61.584 62.300 -0.073 0.000 0.841 261 V CB 1.676 33.443 31.823 -0.093 0.000 0.991 261 V HN 0.704 nan 8.190 nan 0.000 0.437 262 Q N 3.246 123.025 119.800 -0.035 0.000 2.348 262 Q HA 0.596 5.731 4.340 1.326 0.000 0.265 262 Q C -1.191 174.807 176.000 -0.003 0.000 0.998 262 Q CA -0.470 55.322 55.803 -0.019 0.000 0.831 262 Q CB 1.905 30.623 28.738 -0.033 0.000 1.251 262 Q HN 0.875 nan 8.270 nan 0.000 0.456 263 H N 0.235 119.249 119.070 -0.094 0.000 3.046 263 H HA 0.082 5.433 4.556 1.325 0.000 0.363 263 H C 0.064 175.368 175.328 -0.041 0.000 1.203 263 H CA -0.399 55.589 56.048 -0.101 0.000 1.169 263 H CB 1.627 31.299 29.762 -0.150 0.000 1.851 263 H HN 0.674 nan 8.280 nan 0.000 0.546 264 E N 2.257 122.038 120.200 -0.699 0.000 2.209 264 E HA -0.105 5.040 4.350 1.326 0.000 0.196 264 E C 1.381 177.928 176.600 -0.089 0.000 0.993 264 E CA 1.273 57.469 56.400 -0.340 0.000 0.819 264 E CB -0.243 29.252 29.700 -0.343 0.000 0.745 264 E HN 0.827 nan 8.360 nan 0.000 0.477 265 G N 0.419 109.304 108.800 0.141 0.000 2.848 265 G HA2 0.041 4.796 3.960 1.326 0.000 0.208 265 G HA3 0.041 4.796 3.960 1.326 0.000 0.208 265 G C 0.473 175.499 174.900 0.210 0.000 1.152 265 G CA -0.205 45.081 45.100 0.311 0.000 0.789 265 G HN 0.054 nan 8.290 nan 0.000 0.531 266 L N 1.202 122.521 121.223 0.160 0.000 2.292 266 L HA 0.277 5.412 4.340 1.326 0.000 0.284 266 L C -0.719 176.186 176.870 0.058 0.000 1.065 266 L CA -1.839 53.059 54.840 0.097 0.000 0.806 266 L CB 2.014 44.121 42.059 0.081 0.000 1.175 266 L HN -0.055 nan 8.230 nan 0.000 0.431 267 P HA -0.105 nan 4.420 nan 0.000 0.219 267 P C -0.411 176.904 177.300 0.024 0.000 1.150 267 P CA 1.164 64.284 63.100 0.034 0.000 0.814 267 P CB 0.225 31.945 31.700 0.032 0.000 0.787 268 K N -1.474 118.941 120.400 0.025 0.000 2.551 268 K HA 0.563 5.678 4.320 1.326 0.000 0.269 268 K C -3.390 173.223 176.600 0.022 0.000 0.949 268 K CA -2.205 54.094 56.287 0.019 0.000 0.849 268 K CB 1.208 33.719 32.500 0.017 0.000 1.411 268 K HN -0.351 nan 8.250 nan 0.000 0.432 269 P HA 0.055 nan 4.420 nan 0.000 0.268 269 P C -0.910 176.404 177.300 0.024 0.000 1.208 269 P CA -0.186 62.929 63.100 0.025 0.000 0.777 269 P CB 0.410 32.130 31.700 0.034 0.000 0.875 270 L N 1.310 122.538 121.223 0.007 0.000 2.334 270 L HA 0.472 5.607 4.340 1.326 0.000 0.275 270 L C 0.330 177.155 176.870 -0.075 0.000 1.036 270 L CA -0.211 54.615 54.840 -0.023 0.000 0.807 270 L CB 1.563 43.602 42.059 -0.034 0.000 1.231 270 L HN 0.246 nan 8.230 nan 0.000 0.438 271 T N 3.820 118.309 114.554 -0.108 0.000 2.934 271 T HA 0.527 5.672 4.350 1.326 0.000 0.328 271 T C -0.332 174.254 174.700 -0.191 0.000 1.068 271 T CA -0.374 61.575 62.100 -0.252 0.000 1.018 271 T CB 0.444 69.237 68.868 -0.125 0.000 1.009 271 T HN 0.243 nan 8.240 nan 0.000 0.471 272 L N 2.999 124.076 121.223 -0.243 0.000 2.344 272 L HA 0.732 5.867 4.340 1.326 0.000 0.272 272 L C 0.376 177.214 176.870 -0.053 0.000 1.035 272 L CA -0.997 53.772 54.840 -0.119 0.000 0.807 272 L CB 1.589 43.586 42.059 -0.104 0.000 1.237 272 L HN 0.323 nan 8.230 nan 0.000 0.442 273 R N 1.316 121.850 120.500 0.057 0.000 2.626 273 R HA 0.211 5.346 4.340 1.326 0.000 0.274 273 R C -1.520 174.910 176.300 0.217 0.000 1.031 273 R CA -0.681 55.527 56.100 0.179 0.000 0.898 273 R CB 2.119 32.494 30.300 0.126 0.000 1.222 273 R HN 0.670 nan 8.270 nan 0.000 0.455 274 W N 5.966 127.369 121.300 0.171 0.000 2.368 274 W HA 0.117 5.572 4.660 1.325 0.000 0.316 274 W C -0.600 175.961 176.519 0.070 0.000 1.375 274 W CA 0.851 58.268 57.345 0.121 0.000 1.261 274 W CB 0.429 29.969 29.460 0.134 0.000 1.298 274 W HN 0.803 nan 8.180 nan 0.000 0.539 275 E N 0.000 119.895 120.200 -0.509 0.000 2.725 275 E HA 0.000 5.146 4.350 1.326 0.000 0.291 275 E CA 0.000 56.200 56.400 -0.333 0.000 0.976 275 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440