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 2x4q_1_D 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.829 174.900 -0.118 0.000 0.946 1 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 2 S N -0.609 114.976 115.700 -0.192 0.000 2.654 2 S HA 0.820 5.291 4.470 0.002 0.000 0.283 2 S C -0.448 173.902 174.600 -0.417 0.000 1.180 2 S CA -0.489 57.617 58.200 -0.157 0.000 1.021 2 S CB 1.426 64.593 63.200 -0.055 0.000 1.018 2 S HN 0.751 nan 8.310 nan 0.000 0.532 3 H N -0.051 119.019 119.070 -0.001 0.000 2.908 3 H HA 0.773 5.330 4.556 0.002 0.000 0.350 3 H C -0.621 174.701 175.328 -0.009 0.000 1.217 3 H CA -0.704 55.324 56.048 -0.034 0.000 1.168 3 H CB 1.806 31.482 29.762 -0.143 0.000 1.891 3 H HN 0.899 nan 8.280 nan 0.000 0.566 4 S N 0.518 116.318 115.700 0.167 0.000 2.537 4 S HA 0.497 4.968 4.470 0.002 0.000 0.271 4 S C -1.019 173.692 174.600 0.185 0.000 1.148 4 S CA -0.953 57.349 58.200 0.169 0.000 0.868 4 S CB 2.439 65.769 63.200 0.217 0.000 1.115 4 S HN 0.616 nan 8.310 nan 0.000 0.461 5 M N 2.264 121.978 119.600 0.190 0.000 2.321 5 M HA 0.664 5.145 4.480 0.002 0.000 0.315 5 M C -1.369 175.068 176.300 0.229 0.000 1.052 5 M CA -0.338 55.095 55.300 0.222 0.000 0.936 5 M CB 1.615 34.355 32.600 0.233 0.000 1.639 5 M HN 0.932 nan 8.290 nan 0.000 0.433 6 R N 2.792 123.418 120.500 0.209 0.000 2.698 6 R HA 0.531 4.873 4.340 0.002 0.000 0.275 6 R C -2.099 174.175 176.300 -0.044 0.000 1.001 6 R CA -0.641 55.554 56.100 0.158 0.000 0.896 6 R CB 2.251 32.714 30.300 0.271 0.000 1.218 6 R HN 0.595 nan 8.270 nan 0.000 0.462 7 Y N 1.330 121.541 120.300 -0.149 0.000 2.376 7 Y HA 0.478 5.030 4.550 0.002 0.000 0.340 7 Y C -0.707 174.750 175.900 -0.738 0.000 0.965 7 Y CA -0.594 57.253 58.100 -0.422 0.000 1.078 7 Y CB 1.499 39.542 38.460 -0.695 0.000 1.193 7 Y HN 0.398 nan 8.280 nan 0.000 0.452 8 F N 3.858 123.478 119.950 -0.549 0.000 2.467 8 F HA 0.604 5.132 4.527 0.002 0.000 0.336 8 F C -1.079 174.316 175.800 -0.675 0.000 1.123 8 F CA -0.910 56.844 58.000 -0.410 0.000 0.964 8 F CB 1.141 40.076 39.000 -0.107 0.000 1.136 8 F HN 0.220 nan 8.300 nan 0.000 0.447 9 F N 0.760 120.775 119.950 0.109 0.000 2.529 9 F HA 0.571 5.099 4.527 0.002 0.000 0.320 9 F C -0.167 175.651 175.800 0.028 0.000 1.118 9 F CA -0.908 57.061 58.000 -0.052 0.000 0.915 9 F CB 2.325 41.305 39.000 -0.034 0.000 1.161 9 F HN 0.206 nan 8.300 nan 0.000 0.445 10 T N 1.415 116.020 114.554 0.085 0.000 2.848 10 T HA 0.534 4.885 4.350 0.002 0.000 0.285 10 T C -0.954 173.867 174.700 0.202 0.000 0.995 10 T CA -0.806 61.379 62.100 0.141 0.000 0.970 10 T CB 1.709 70.617 68.868 0.067 0.000 0.976 10 T HN 0.510 nan 8.240 nan 0.000 0.441 11 S N 2.314 118.209 115.700 0.325 0.000 2.594 11 S HA 0.713 5.185 4.470 0.002 0.000 0.296 11 S C -1.085 173.658 174.600 0.237 0.000 1.124 11 S CA -0.538 57.884 58.200 0.370 0.000 1.011 11 S CB 0.713 64.250 63.200 0.562 0.000 1.016 11 S HN 0.490 nan 8.310 nan 0.000 0.485 12 V N 4.536 124.564 119.914 0.190 0.000 2.483 12 V HA 0.506 4.627 4.120 0.002 0.000 0.297 12 V C 0.116 176.289 176.094 0.132 0.000 1.027 12 V CA -0.968 61.414 62.300 0.136 0.000 0.855 12 V CB 1.696 33.569 31.823 0.083 0.000 0.995 12 V HN 0.974 nan 8.190 nan 0.000 0.424 13 S N 4.855 120.639 115.700 0.139 0.000 2.531 13 S HA 0.429 4.900 4.470 0.002 0.000 0.279 13 S C 0.043 174.697 174.600 0.089 0.000 1.305 13 S CA -0.615 57.660 58.200 0.124 0.000 1.058 13 S CB 0.402 63.694 63.200 0.153 0.000 0.899 13 S HN 0.695 nan 8.310 nan 0.000 0.493 14 R N 2.629 123.173 120.500 0.074 0.000 2.666 14 R HA 0.289 4.630 4.340 0.002 0.000 0.275 14 R C -2.730 173.598 176.300 0.047 0.000 1.266 14 R CA -2.037 54.094 56.100 0.051 0.000 1.401 14 R CB 0.318 30.646 30.300 0.045 0.000 1.145 14 R HN 0.476 nan 8.270 nan 0.000 0.581 15 P HA -0.150 nan 4.420 nan 0.000 0.255 15 P C 0.948 178.267 177.300 0.032 0.000 1.151 15 P CA 1.359 64.486 63.100 0.045 0.000 0.767 15 P CB 0.406 32.132 31.700 0.044 0.000 0.736 16 G N 3.836 112.654 108.800 0.030 0.000 2.219 16 G HA2 -0.354 3.607 3.960 0.002 0.000 0.271 16 G HA3 -0.354 3.607 3.960 0.002 0.000 0.271 16 G C 0.597 175.510 174.900 0.021 0.000 0.991 16 G CA 0.157 45.271 45.100 0.023 0.000 0.685 16 G HN 0.585 nan 8.290 nan 0.000 0.531 17 R N 0.361 120.876 120.500 0.025 0.000 3.463 17 R HA 0.482 4.824 4.340 0.002 0.000 0.303 17 R C 1.250 177.567 176.300 0.028 0.000 1.370 17 R CA 0.307 56.421 56.100 0.023 0.000 1.524 17 R CB -0.006 30.306 30.300 0.021 0.000 1.389 17 R HN 1.088 nan 8.270 nan 0.000 0.640 18 G N 1.264 110.080 108.800 0.026 0.000 2.907 18 G HA2 -0.278 3.683 3.960 0.002 0.000 0.242 18 G HA3 -0.278 3.683 3.960 0.002 0.000 0.242 18 G C -0.243 174.681 174.900 0.039 0.000 1.448 18 G CA -0.801 44.316 45.100 0.029 0.000 0.911 18 G HN 0.415 nan 8.290 nan 0.000 0.553 19 E N 0.456 120.682 120.200 0.043 0.000 2.461 19 E HA 0.167 4.518 4.350 0.002 0.000 0.263 19 E C -2.046 174.599 176.600 0.074 0.000 1.143 19 E CA -0.590 55.843 56.400 0.055 0.000 0.994 19 E CB -0.282 29.451 29.700 0.056 0.000 0.973 19 E HN 0.288 nan 8.360 nan 0.000 0.457 20 P HA 0.120 nan 4.420 nan 0.000 0.275 20 P C -0.275 177.121 177.300 0.161 0.000 1.227 20 P CA -0.158 63.015 63.100 0.123 0.000 0.781 20 P CB 0.467 32.251 31.700 0.140 0.000 0.906 21 R N 2.703 123.296 120.500 0.155 0.000 2.401 21 R HA 0.328 4.670 4.340 0.002 0.000 0.299 21 R C -1.208 175.257 176.300 0.274 0.000 1.064 21 R CA 0.164 56.366 56.100 0.169 0.000 1.000 21 R CB -0.508 29.854 30.300 0.102 0.000 0.973 21 R HN 0.330 nan 8.270 nan 0.000 0.438 22 F N 6.226 126.255 119.950 0.132 0.000 2.460 22 F HA 0.521 5.050 4.527 0.002 0.000 0.341 22 F C -1.176 174.750 175.800 0.209 0.000 1.130 22 F CA -1.013 57.099 58.000 0.188 0.000 0.962 22 F CB 0.868 40.002 39.000 0.223 0.000 1.171 22 F HN 0.409 nan 8.300 nan 0.000 0.436 23 I N 5.495 125.831 120.570 -0.389 0.000 2.436 23 I HA 0.670 4.841 4.170 0.002 0.000 0.289 23 I C -0.817 175.051 176.117 -0.416 0.000 1.010 23 I CA -0.711 60.416 61.300 -0.289 0.000 1.098 23 I CB 1.843 39.768 38.000 -0.124 0.000 1.266 23 I HN 0.743 nan 8.210 nan 0.000 0.434 24 A N 6.508 129.187 122.820 -0.235 0.000 2.356 24 A HA 0.867 5.189 4.320 0.002 0.000 0.310 24 A C -0.944 176.557 177.584 -0.138 0.000 1.075 24 A CA -0.566 51.369 52.037 -0.171 0.000 0.746 24 A CB 1.617 20.690 19.000 0.122 0.000 1.221 24 A HN 0.584 nan 8.150 nan 0.000 0.443 25 V N -0.087 119.697 119.914 -0.217 0.000 2.760 25 V HA 0.966 5.087 4.120 0.002 0.000 0.309 25 V C 0.010 175.962 176.094 -0.237 0.000 1.077 25 V CA -0.055 62.102 62.300 -0.238 0.000 0.910 25 V CB 1.424 33.093 31.823 -0.256 0.000 1.008 25 V HN 1.460 nan 8.190 nan 0.000 0.424 26 G N 2.940 111.466 108.800 -0.457 0.000 2.461 26 G HA2 0.725 4.687 3.960 0.002 0.000 0.323 26 G HA3 0.725 4.687 3.960 0.002 0.000 0.323 26 G C -1.820 172.818 174.900 -0.438 0.000 1.229 26 G CA -0.697 44.031 45.100 -0.621 0.000 0.941 26 G HN 0.736 nan 8.290 nan 0.000 0.477 27 Y N 0.403 120.813 120.300 0.183 0.000 2.477 27 Y HA 0.496 5.047 4.550 0.002 0.000 0.347 27 Y C -0.148 176.004 175.900 0.420 0.000 0.981 27 Y CA -0.930 57.415 58.100 0.408 0.000 1.033 27 Y CB 2.899 41.515 38.460 0.260 0.000 1.245 27 Y HN 0.354 nan 8.280 nan 0.000 0.455 28 V N 4.236 124.443 119.914 0.489 0.000 2.347 28 V HA 0.263 4.384 4.120 0.002 0.000 0.280 28 V C -0.256 176.037 176.094 0.332 0.000 1.021 28 V CA -0.599 61.860 62.300 0.266 0.000 0.847 28 V CB 0.653 32.489 31.823 0.022 0.000 0.990 28 V HN 0.986 nan 8.190 nan 0.000 0.444 29 D N 3.507 124.075 120.400 0.281 0.000 3.771 29 D HA -0.240 4.401 4.640 0.002 0.000 0.145 29 D C 0.556 177.010 176.300 0.257 0.000 0.892 29 D CA 1.785 55.927 54.000 0.236 0.000 1.080 29 D CB -0.363 40.590 40.800 0.255 0.000 0.498 29 D HN 0.687 nan 8.370 nan 0.000 0.499 30 D N 0.658 121.248 120.400 0.317 0.000 2.388 30 D HA 0.157 4.799 4.640 0.002 0.000 0.221 30 D C -0.212 176.488 176.300 0.666 0.000 1.133 30 D CA 0.408 54.632 54.000 0.373 0.000 0.831 30 D CB 0.391 41.330 40.800 0.233 0.000 0.962 30 D HN 0.065 nan 8.370 nan 0.000 0.502 31 T N 0.763 115.715 114.554 0.664 0.000 2.807 31 T HA 0.253 4.604 4.350 0.002 0.000 0.279 31 T C -0.175 174.851 174.700 0.543 0.000 0.993 31 T CA -0.578 61.859 62.100 0.563 0.000 0.970 31 T CB 2.808 71.958 68.868 0.470 0.000 0.950 31 T HN -0.066 nan 8.240 nan 0.000 0.441 32 Q N 2.095 122.069 119.800 0.289 0.000 2.222 32 Q HA 0.488 4.829 4.340 0.002 0.000 0.252 32 Q C -0.529 175.543 176.000 0.119 0.000 0.926 32 Q CA -0.652 55.142 55.803 -0.016 0.000 0.899 32 Q CB 0.566 29.048 28.738 -0.427 0.000 1.250 32 Q HN 0.761 nan 8.270 nan 0.000 0.441 33 F N 1.171 120.980 119.950 -0.236 0.000 2.883 33 F HA 0.285 4.813 4.527 0.002 0.000 0.351 33 F C -0.341 175.367 175.800 -0.153 0.000 0.970 33 F CA -0.312 57.481 58.000 -0.344 0.000 1.130 33 F CB -0.182 38.466 39.000 -0.586 0.000 1.015 33 F HN 0.226 nan 8.300 nan 0.000 0.585 34 V N 0.907 120.363 119.914 -0.764 0.000 3.113 34 V HA 0.983 5.104 4.120 0.002 0.000 0.316 34 V C -0.873 175.053 176.094 -0.280 0.000 1.125 34 V CA -1.149 60.902 62.300 -0.415 0.000 1.026 34 V CB 1.878 33.418 31.823 -0.470 0.000 1.080 34 V HN 0.687 nan 8.190 nan 0.000 0.444 35 R N 1.382 121.827 120.500 -0.092 0.000 4.167 35 R HA 0.512 4.854 4.340 0.002 0.000 0.253 35 R C -2.361 173.978 176.300 0.064 0.000 1.057 35 R CA -0.377 55.684 56.100 -0.065 0.000 1.305 35 R CB -0.085 30.137 30.300 -0.131 0.000 1.245 35 R HN 1.100 nan 8.270 nan 0.000 0.550 36 F N 3.163 123.078 119.950 -0.059 0.000 2.507 36 F HA 0.685 5.213 4.527 0.002 0.000 0.325 36 F C -1.254 174.535 175.800 -0.019 0.000 1.116 36 F CA -0.589 57.410 58.000 -0.002 0.000 0.930 36 F CB 2.033 41.079 39.000 0.077 0.000 1.146 36 F HN 0.692 nan 8.300 nan 0.000 0.447 37 D N 2.687 122.634 120.400 -0.754 0.000 2.787 37 D HA 0.182 4.823 4.640 0.002 0.000 0.246 37 D C 0.475 176.386 176.300 -0.648 0.000 1.150 37 D CA -0.086 53.623 54.000 -0.485 0.000 0.864 37 D CB 2.404 43.043 40.800 -0.268 0.000 1.481 37 D HN 0.601 nan 8.370 nan 0.000 0.509 38 S N 2.379 117.951 115.700 -0.214 0.000 2.402 38 S HA -0.139 4.333 4.470 0.002 0.000 0.229 38 S C 0.982 175.536 174.600 -0.077 0.000 1.021 38 S CA 0.847 59.021 58.200 -0.042 0.000 0.974 38 S CB 0.127 63.443 63.200 0.193 0.000 0.800 38 S HN 0.394 nan 8.310 nan 0.000 0.484 39 D N 2.196 122.546 120.400 -0.084 0.000 2.323 39 D HA 0.398 5.039 4.640 0.002 0.000 0.209 39 D C 0.981 177.222 176.300 -0.098 0.000 0.973 39 D CA 0.638 54.599 54.000 -0.065 0.000 0.874 39 D CB -0.243 40.532 40.800 -0.042 0.000 0.930 39 D HN 0.594 nan 8.370 nan 0.000 0.521 40 A N 0.390 123.112 122.820 -0.163 0.000 2.429 40 A HA 0.439 4.760 4.320 0.002 0.000 0.242 40 A C 1.558 179.064 177.584 -0.130 0.000 1.088 40 A CA 0.460 52.400 52.037 -0.161 0.000 0.784 40 A CB 0.436 19.301 19.000 -0.226 0.000 1.038 40 A HN 0.147 nan 8.150 nan 0.000 0.501 41 A N 0.522 123.281 122.820 -0.100 0.000 1.897 41 A HA 0.008 4.329 4.320 0.002 0.000 0.215 41 A C 2.403 179.949 177.584 -0.064 0.000 1.181 41 A CA 2.054 54.049 52.037 -0.070 0.000 0.620 41 A CB -1.076 17.889 19.000 -0.058 0.000 0.821 41 A HN 1.627 nan 8.150 nan 0.000 0.443 42 S N -1.760 113.892 115.700 -0.080 0.000 2.402 42 S HA -0.148 4.323 4.470 0.002 0.000 0.229 42 S C 0.868 175.462 174.600 -0.010 0.000 1.021 42 S CA 1.145 59.315 58.200 -0.051 0.000 0.974 42 S CB -0.275 62.885 63.200 -0.066 0.000 0.800 42 S HN 0.516 nan 8.310 nan 0.000 0.484 43 Q N 0.325 120.103 119.800 -0.037 0.000 2.481 43 Q HA -0.126 4.215 4.340 0.002 0.000 0.272 43 Q C -0.715 175.453 176.000 0.280 0.000 1.157 43 Q CA 0.978 56.838 55.803 0.095 0.000 0.935 43 Q CB -1.359 27.449 28.738 0.117 0.000 1.338 43 Q HN 0.619 nan 8.270 nan 0.000 0.494 44 R N -0.283 120.343 120.500 0.209 0.000 2.807 44 R HA 0.537 4.879 4.340 0.002 0.000 0.276 44 R C 0.283 176.812 176.300 0.381 0.000 0.979 44 R CA -1.386 54.872 56.100 0.263 0.000 0.928 44 R CB 0.747 31.110 30.300 0.104 0.000 1.191 44 R HN 0.180 nan 8.270 nan 0.000 0.471 45 M N 1.632 121.471 119.600 0.399 0.000 2.246 45 M HA 0.064 4.545 4.480 0.002 0.000 0.350 45 M C -0.417 176.052 176.300 0.282 0.000 1.406 45 M CA 1.093 56.631 55.300 0.397 0.000 1.089 45 M CB 0.224 33.037 32.600 0.354 0.000 1.782 45 M HN 0.352 nan 8.290 nan 0.000 0.457 46 E N 6.177 126.461 120.200 0.139 0.000 2.195 46 E HA 0.484 4.835 4.350 0.002 0.000 0.271 46 E C -2.482 174.072 176.600 -0.077 0.000 0.923 46 E CA -2.151 54.179 56.400 -0.117 0.000 0.790 46 E CB 1.238 30.862 29.700 -0.127 0.000 1.155 46 E HN 0.431 nan 8.360 nan 0.000 0.402 47 P HA 0.113 nan 4.420 nan 0.000 0.271 47 P C -0.292 176.942 177.300 -0.111 0.000 1.216 47 P CA -0.192 62.877 63.100 -0.052 0.000 0.771 47 P CB 0.671 32.253 31.700 -0.197 0.000 0.864 48 R N 1.253 121.684 120.500 -0.114 0.000 2.566 48 R HA 0.537 4.878 4.340 0.002 0.000 0.388 48 R C -0.095 176.088 176.300 -0.194 0.000 0.989 48 R CA -0.251 55.757 56.100 -0.153 0.000 1.164 48 R CB 0.605 30.807 30.300 -0.163 0.000 1.459 48 R HN 0.480 nan 8.270 nan 0.000 0.553 49 A N 0.880 123.513 122.820 -0.311 0.000 2.498 49 A HA 0.660 4.982 4.320 0.002 0.000 0.298 49 A C -2.254 175.012 177.584 -0.529 0.000 1.075 49 A CA -1.328 50.389 52.037 -0.534 0.000 0.714 49 A CB 2.017 20.347 19.000 -1.118 0.000 1.299 49 A HN -0.194 nan 8.150 nan 0.000 0.407 50 P HA -0.121 nan 4.420 nan 0.000 0.215 50 P C 1.348 178.565 177.300 -0.138 0.000 1.157 50 P CA 1.626 64.616 63.100 -0.183 0.000 0.863 50 P CB -0.150 31.527 31.700 -0.038 0.000 0.787 51 W N -1.200 120.118 121.300 0.030 0.000 2.848 51 W HA 0.105 4.766 4.660 0.002 0.000 0.241 51 W C 0.923 177.458 176.519 0.027 0.000 1.289 51 W CA -0.061 57.297 57.345 0.022 0.000 1.396 51 W CB -1.078 28.380 29.460 -0.002 0.000 1.138 51 W HN -0.055 nan 8.180 nan 0.000 0.677 52 I N 0.897 121.348 120.570 -0.197 0.000 4.070 52 I HA 0.047 4.218 4.170 0.002 0.000 0.328 52 I C 2.167 178.393 176.117 0.181 0.000 1.298 52 I CA 0.469 61.740 61.300 -0.049 0.000 1.173 52 I CB -0.109 37.737 38.000 -0.257 0.000 1.051 52 I HN -0.184 nan 8.210 nan 0.000 0.409 53 E N 0.232 120.495 120.200 0.104 0.000 2.209 53 E HA -0.175 4.176 4.350 0.002 0.000 0.196 53 E C 0.638 177.375 176.600 0.228 0.000 0.993 53 E CA 0.769 57.257 56.400 0.146 0.000 0.819 53 E CB 0.092 29.793 29.700 0.002 0.000 0.745 53 E HN 0.424 nan 8.360 nan 0.000 0.477 54 Q N 0.168 120.090 119.800 0.203 0.000 2.241 54 Q HA 0.052 4.393 4.340 0.002 0.000 0.296 54 Q C 0.461 176.585 176.000 0.207 0.000 0.889 54 Q CA 0.093 56.013 55.803 0.196 0.000 1.089 54 Q CB 1.185 29.998 28.738 0.126 0.000 1.195 54 Q HN 0.123 nan 8.270 nan 0.000 0.451 55 E N 1.096 121.445 120.200 0.248 0.000 2.204 55 E HA 0.036 4.388 4.350 0.002 0.000 0.194 55 E C 0.338 177.014 176.600 0.128 0.000 0.989 55 E CA 0.974 57.391 56.400 0.028 0.000 0.824 55 E CB 0.195 29.565 29.700 -0.550 0.000 0.756 55 E HN 0.524 nan 8.360 nan 0.000 0.477 56 G N -0.664 108.319 108.800 0.305 0.000 2.770 56 G HA2 -0.126 3.835 3.960 0.002 0.000 0.686 56 G HA3 -0.126 3.835 3.960 0.002 0.000 0.686 56 G C -1.932 173.205 174.900 0.395 0.000 1.180 56 G CA -0.409 44.867 45.100 0.293 0.000 0.767 56 G HN -0.052 nan 8.290 nan 0.000 0.646 57 P HA -0.152 nan 4.420 nan 0.000 0.216 57 P C 1.366 178.819 177.300 0.254 0.000 1.150 57 P CA 1.801 65.090 63.100 0.314 0.000 0.843 57 P CB 0.292 32.107 31.700 0.192 0.000 0.787 58 E N -0.370 119.946 120.200 0.194 0.000 2.058 58 E HA -0.228 4.123 4.350 0.002 0.000 0.194 58 E C 2.197 178.859 176.600 0.103 0.000 0.997 58 E CA 1.197 57.678 56.400 0.135 0.000 0.801 58 E CB -1.313 28.464 29.700 0.127 0.000 0.746 58 E HN 0.215 nan 8.360 nan 0.000 0.450 59 Y N -0.730 119.548 120.300 -0.037 0.000 2.097 59 Y HA -0.246 4.305 4.550 0.002 0.000 0.282 59 Y C 1.896 177.638 175.900 -0.263 0.000 1.152 59 Y CA 2.424 60.387 58.100 -0.229 0.000 1.136 59 Y CB -0.601 37.630 38.460 -0.383 0.000 0.975 59 Y HN 0.143 nan 8.280 nan 0.000 0.498 60 W N 0.656 122.074 121.300 0.197 0.000 2.388 60 W HA -0.149 4.512 4.660 0.003 0.000 0.294 60 W C 2.088 178.600 176.519 -0.011 0.000 1.212 60 W CA 1.004 58.402 57.345 0.089 0.000 1.271 60 W CB -0.327 29.224 29.460 0.152 0.000 1.126 60 W HN 0.097 nan 8.180 nan 0.000 0.535 61 D N -0.602 119.920 120.400 0.203 0.000 2.097 61 D HA -0.109 4.533 4.640 0.002 0.000 0.197 61 D C 2.438 178.737 176.300 -0.002 0.000 0.984 61 D CA 1.798 55.858 54.000 0.100 0.000 0.826 61 D CB -1.148 39.706 40.800 0.089 0.000 0.973 61 D HN 0.170 nan 8.370 nan 0.000 0.460 62 G N 0.769 109.526 108.800 -0.071 0.000 2.422 62 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 62 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 62 G C 1.511 176.278 174.900 -0.222 0.000 1.146 62 G CA 0.542 45.553 45.100 -0.149 0.000 0.769 62 G HN 0.149 nan 8.290 nan 0.000 0.547 63 E N 0.263 120.275 120.200 -0.313 0.000 2.158 63 E HA -0.026 4.325 4.350 0.002 0.000 0.191 63 E C 2.733 179.240 176.600 -0.156 0.000 0.982 63 E CA 0.867 57.070 56.400 -0.329 0.000 0.823 63 E CB -0.497 28.886 29.700 -0.529 0.000 0.766 63 E HN 0.310 nan 8.360 nan 0.000 0.468 64 T N 1.225 115.753 114.554 -0.044 0.000 2.737 64 T HA -0.117 4.235 4.350 0.002 0.000 0.265 64 T C 1.947 176.592 174.700 -0.092 0.000 1.038 64 T CA 1.145 63.242 62.100 -0.005 0.000 1.144 64 T CB -0.037 68.890 68.868 0.098 0.000 0.866 64 T HN 0.120 nan 8.240 nan 0.000 0.434 65 R N 1.162 121.618 120.500 -0.073 0.000 2.083 65 R HA -0.126 4.216 4.340 0.002 0.000 0.237 65 R C 2.310 178.539 176.300 -0.119 0.000 1.137 65 R CA 1.626 57.676 56.100 -0.082 0.000 0.951 65 R CB -0.082 30.180 30.300 -0.063 0.000 0.851 65 R HN 0.330 nan 8.270 nan 0.000 0.434 66 K N -0.283 120.037 120.400 -0.134 0.000 2.025 66 K HA -0.088 4.233 4.320 0.002 0.000 0.207 66 K C 1.974 178.507 176.600 -0.110 0.000 1.049 66 K CA 1.298 57.518 56.287 -0.112 0.000 0.933 66 K CB -0.275 32.149 32.500 -0.126 0.000 0.714 66 K HN 0.083 nan 8.250 nan 0.000 0.438 67 V N 1.867 121.632 119.914 -0.249 0.000 2.759 67 V HA -0.195 3.926 4.120 0.002 0.000 0.256 67 V C 1.718 177.542 176.094 -0.449 0.000 1.080 67 V CA 1.634 63.719 62.300 -0.358 0.000 1.101 67 V CB -0.273 31.310 31.823 -0.400 0.000 0.698 67 V HN 0.240 nan 8.190 nan 0.000 0.477 68 K N -0.042 120.116 120.400 -0.404 0.000 2.103 68 K HA 0.012 4.334 4.320 0.002 0.000 0.204 68 K C 2.196 178.635 176.600 -0.268 0.000 1.052 68 K CA 1.269 57.354 56.287 -0.337 0.000 0.945 68 K CB -0.288 32.101 32.500 -0.184 0.000 0.722 68 K HN 0.551 nan 8.250 nan 0.000 0.443 69 A N 0.511 123.211 122.820 -0.200 0.000 2.014 69 A HA -0.141 4.181 4.320 0.002 0.000 0.218 69 A C 1.544 178.977 177.584 -0.253 0.000 1.163 69 A CA 1.246 53.171 52.037 -0.186 0.000 0.652 69 A CB -0.542 18.371 19.000 -0.145 0.000 0.808 69 A HN 0.250 nan 8.150 nan 0.000 0.449 70 H N -0.818 118.003 119.070 -0.415 0.000 2.387 70 H HA -0.068 4.489 4.556 0.002 0.000 0.299 70 H C 2.625 177.457 175.328 -0.826 0.000 1.090 70 H CA 1.746 57.476 56.048 -0.530 0.000 1.332 70 H CB 0.003 29.418 29.762 -0.578 0.000 1.386 70 H HN 0.525 nan 8.280 nan 0.000 0.516 71 S N -0.499 114.587 115.700 -1.025 0.000 2.387 71 S HA -0.171 4.300 4.470 0.002 0.000 0.226 71 S C 2.165 176.444 174.600 -0.534 0.000 1.026 71 S CA 0.968 58.329 58.200 -1.399 0.000 0.972 71 S CB -0.061 62.491 63.200 -1.079 0.000 0.814 71 S HN 0.402 nan 8.310 nan 0.000 0.477 72 Q N 0.554 120.155 119.800 -0.332 0.000 2.050 72 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 72 Q C 2.068 177.996 176.000 -0.121 0.000 0.980 72 Q CA 2.172 57.872 55.803 -0.172 0.000 0.840 72 Q CB -1.010 27.645 28.738 -0.139 0.000 0.898 72 Q HN 0.597 nan 8.270 nan 0.000 0.424 73 T N 0.299 114.772 114.554 -0.135 0.000 2.684 73 T HA -0.169 4.182 4.350 0.002 0.000 0.267 73 T C 1.650 176.398 174.700 0.080 0.000 1.036 73 T CA 1.509 63.587 62.100 -0.037 0.000 1.148 73 T CB -0.389 68.446 68.868 -0.056 0.000 0.863 73 T HN 0.491 nan 8.240 nan 0.000 0.436 74 H N 0.127 119.140 119.070 -0.095 0.000 2.395 74 H HA 0.059 4.616 4.556 0.002 0.000 0.299 74 H C 2.769 178.114 175.328 0.029 0.000 1.070 74 H CA 1.019 57.084 56.048 0.028 0.000 1.356 74 H CB 0.082 29.915 29.762 0.117 0.000 1.401 74 H HN 0.181 nan 8.280 nan 0.000 0.524 75 R N 1.028 121.584 120.500 0.094 0.000 2.091 75 R HA -0.122 4.219 4.340 0.002 0.000 0.238 75 R C 2.170 178.481 176.300 0.017 0.000 1.136 75 R CA 1.402 57.534 56.100 0.054 0.000 0.959 75 R CB -0.219 30.089 30.300 0.015 0.000 0.856 75 R HN 0.065 nan 8.270 nan 0.000 0.437 76 V N 1.496 121.406 119.914 -0.007 0.000 2.490 76 V HA -0.214 3.907 4.120 0.002 0.000 0.250 76 V C 1.596 177.653 176.094 -0.062 0.000 1.061 76 V CA 1.976 64.255 62.300 -0.035 0.000 1.064 76 V CB -0.482 31.318 31.823 -0.040 0.000 0.670 76 V HN 0.358 nan 8.190 nan 0.000 0.461 77 D N 0.119 120.493 120.400 -0.043 0.000 2.144 77 D HA -0.094 4.547 4.640 0.002 0.000 0.200 77 D C 2.081 178.299 176.300 -0.137 0.000 0.978 77 D CA 1.071 55.013 54.000 -0.097 0.000 0.833 77 D CB -0.224 40.546 40.800 -0.051 0.000 0.961 77 D HN 0.339 nan 8.370 nan 0.000 0.470 78 L N 0.224 121.419 121.223 -0.046 0.000 2.191 78 L HA -0.044 4.298 4.340 0.002 0.000 0.212 78 L C 2.403 179.228 176.870 -0.076 0.000 1.103 78 L CA 1.228 56.062 54.840 -0.009 0.000 0.769 78 L CB -0.366 41.749 42.059 0.094 0.000 0.908 78 L HN 0.080 nan 8.230 nan 0.000 0.438 79 G N -1.071 107.672 108.800 -0.095 0.000 2.404 79 G HA2 -0.176 3.786 3.960 0.002 0.000 0.213 79 G HA3 -0.176 3.786 3.960 0.002 0.000 0.213 79 G C 1.548 176.318 174.900 -0.216 0.000 1.189 79 G CA 0.950 45.979 45.100 -0.117 0.000 0.796 79 G HN 0.252 nan 8.290 nan 0.000 0.532 80 T N 1.823 116.204 114.554 -0.289 0.000 2.665 80 T HA -0.137 4.215 4.350 0.002 0.000 0.268 80 T C 2.412 176.678 174.700 -0.723 0.000 1.035 80 T CA 1.243 63.041 62.100 -0.503 0.000 1.151 80 T CB -0.299 68.267 68.868 -0.504 0.000 0.862 80 T HN 0.128 nan 8.240 nan 0.000 0.438 81 L N 0.263 121.139 121.223 -0.578 0.000 2.093 81 L HA -0.016 4.325 4.340 0.002 0.000 0.208 81 L C 2.847 179.566 176.870 -0.253 0.000 1.085 81 L CA 1.137 55.648 54.840 -0.548 0.000 0.755 81 L CB -0.464 40.992 42.059 -1.005 0.000 0.904 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 R N 0.206 120.572 120.500 -0.224 0.000 2.127 82 R HA -0.144 4.197 4.340 0.002 0.000 0.238 82 R C 2.170 178.441 176.300 -0.048 0.000 1.134 82 R CA 1.364 57.400 56.100 -0.108 0.000 0.975 82 R CB -0.335 29.903 30.300 -0.103 0.000 0.865 82 R HN 0.404 nan 8.270 nan 0.000 0.447 83 G N -0.331 108.385 108.800 -0.140 0.000 2.424 83 G HA2 -0.249 3.712 3.960 0.002 0.000 0.214 83 G HA3 -0.249 3.712 3.960 0.002 0.000 0.214 83 G C 0.834 175.729 174.900 -0.009 0.000 1.202 83 G CA 0.426 45.459 45.100 -0.111 0.000 0.793 83 G HN 0.280 nan 8.290 nan 0.000 0.534 84 Y N 0.003 120.239 120.300 -0.106 0.000 2.283 84 Y HA -0.110 4.441 4.550 0.002 0.000 0.285 84 Y C 2.025 177.713 175.900 -0.352 0.000 1.176 84 Y CA 0.394 58.342 58.100 -0.254 0.000 1.229 84 Y CB -0.634 37.614 38.460 -0.353 0.000 0.975 84 Y HN 0.371 nan 8.280 nan 0.000 0.537 85 Y N -1.592 118.771 120.300 0.104 0.000 2.481 85 Y HA 0.177 4.728 4.550 0.002 0.000 0.247 85 Y C 0.987 176.921 175.900 0.056 0.000 1.151 85 Y CA -0.317 57.837 58.100 0.090 0.000 1.238 85 Y CB -0.020 38.518 38.460 0.130 0.000 1.179 85 Y HN -0.036 nan 8.280 nan 0.000 0.524 86 N N 1.357 120.140 118.700 0.138 0.000 2.725 86 N HA -0.226 4.515 4.740 0.002 0.000 0.249 86 N C -0.632 174.935 175.510 0.095 0.000 1.103 86 N CA 0.597 53.698 53.050 0.086 0.000 0.707 86 N CB -1.001 37.526 38.487 0.068 0.000 1.043 86 N HN 0.478 nan 8.380 nan 0.000 0.553 87 Q N -0.225 119.636 119.800 0.102 0.000 2.368 87 Q HA 0.379 4.720 4.340 0.002 0.000 0.237 87 Q C 0.821 176.866 176.000 0.075 0.000 0.987 87 Q CA 0.041 55.900 55.803 0.094 0.000 0.896 87 Q CB 0.766 29.527 28.738 0.038 0.000 1.241 87 Q HN 0.489 nan 8.270 nan 0.000 0.485 88 S N -0.001 115.758 115.700 0.099 0.000 2.617 88 S HA -0.006 4.465 4.470 0.002 0.000 0.259 88 S C 0.700 175.355 174.600 0.091 0.000 1.301 88 S CA 0.022 58.270 58.200 0.081 0.000 0.984 88 S CB 0.604 63.849 63.200 0.075 0.000 0.954 88 S HN 0.780 nan 8.310 nan 0.000 0.572 89 E N -0.079 120.162 120.200 0.069 0.000 2.447 89 E HA 0.210 4.561 4.350 0.002 0.000 0.195 89 E C 1.655 178.300 176.600 0.076 0.000 1.028 89 E CA 0.479 56.919 56.400 0.067 0.000 0.876 89 E CB -0.305 29.420 29.700 0.042 0.000 0.885 89 E HN 0.695 nan 8.360 nan 0.000 0.500 90 A N 1.794 124.655 122.820 0.069 0.000 2.119 90 A HA 0.176 4.497 4.320 0.002 0.000 0.217 90 A C 1.347 178.961 177.584 0.049 0.000 1.153 90 A CA 0.747 52.814 52.037 0.051 0.000 0.692 90 A CB -0.282 18.741 19.000 0.037 0.000 0.799 90 A HN 0.278 nan 8.150 nan 0.000 0.458 91 G N -0.949 107.899 108.800 0.080 0.000 2.410 91 G HA2 0.439 4.400 3.960 0.002 0.000 0.330 91 G HA3 0.439 4.400 3.960 0.002 0.000 0.330 91 G C -0.288 174.615 174.900 0.005 0.000 1.142 91 G CA 0.009 45.119 45.100 0.017 0.000 0.902 91 G HN 0.144 nan 8.290 nan 0.000 0.491 92 S N 0.012 115.638 115.700 -0.124 0.000 2.545 92 S HA 0.502 4.973 4.470 0.002 0.000 0.275 92 S C -0.464 173.941 174.600 -0.325 0.000 1.299 92 S CA -0.394 57.741 58.200 -0.108 0.000 1.048 92 S CB 0.190 63.340 63.200 -0.083 0.000 0.938 92 S HN 0.602 nan 8.310 nan 0.000 0.496 93 H N 0.750 119.814 119.070 -0.009 0.000 2.928 93 H HA 0.520 5.077 4.556 0.002 0.000 0.371 93 H C -0.727 174.579 175.328 -0.037 0.000 1.186 93 H CA -0.581 55.426 56.048 -0.068 0.000 1.134 93 H CB 2.091 31.848 29.762 -0.009 0.000 1.824 93 H HN 0.504 nan 8.280 nan 0.000 0.554 94 T N 1.812 116.363 114.554 -0.006 0.000 2.841 94 T HA 0.443 4.794 4.350 0.002 0.000 0.285 94 T C -0.838 173.919 174.700 0.095 0.000 0.991 94 T CA -0.702 61.416 62.100 0.029 0.000 0.966 94 T CB 1.042 69.894 68.868 -0.026 0.000 0.962 94 T HN 0.193 nan 8.240 nan 0.000 0.438 95 V N 3.873 123.888 119.914 0.169 0.000 2.459 95 V HA 0.501 4.622 4.120 0.002 0.000 0.295 95 V C -0.336 175.788 176.094 0.050 0.000 1.029 95 V CA -0.762 61.605 62.300 0.112 0.000 0.874 95 V CB 1.728 33.566 31.823 0.025 0.000 0.985 95 V HN 0.825 nan 8.190 nan 0.000 0.438 96 Q N 3.714 123.477 119.800 -0.062 0.000 2.321 96 Q HA 0.598 4.939 4.340 0.002 0.000 0.270 96 Q C -0.802 175.157 176.000 -0.068 0.000 1.032 96 Q CA -0.605 55.215 55.803 0.028 0.000 0.784 96 Q CB 3.138 31.923 28.738 0.077 0.000 1.264 96 Q HN 0.624 nan 8.270 nan 0.000 0.448 97 R N 2.555 123.143 120.500 0.147 0.000 2.740 97 R HA 0.654 4.995 4.340 0.002 0.000 0.282 97 R C -1.454 174.960 176.300 0.190 0.000 0.969 97 R CA -0.620 55.597 56.100 0.196 0.000 0.918 97 R CB 1.650 32.231 30.300 0.468 0.000 1.175 97 R HN 0.562 nan 8.270 nan 0.000 0.464 98 M N 4.527 124.190 119.600 0.106 0.000 2.371 98 M HA 0.313 4.794 4.480 0.002 0.000 0.287 98 M C -2.119 174.270 176.300 0.149 0.000 1.149 98 M CA -0.625 54.601 55.300 -0.124 0.000 0.929 98 M CB 1.975 34.380 32.600 -0.325 0.000 1.683 98 M HN 0.707 nan 8.290 nan 0.000 0.470 99 Y N 1.467 121.896 120.300 0.215 0.000 2.597 99 Y HA 0.948 5.499 4.550 0.002 0.000 0.340 99 Y C -0.545 175.496 175.900 0.234 0.000 1.097 99 Y CA -0.525 57.774 58.100 0.331 0.000 1.037 99 Y CB 1.218 40.006 38.460 0.546 0.000 1.305 99 Y HN 0.909 nan 8.280 nan 0.000 0.463 100 G N -0.591 108.329 108.800 0.200 0.000 2.321 100 G HA2 0.504 4.465 3.960 0.002 0.000 0.296 100 G HA3 0.504 4.465 3.960 0.002 0.000 0.296 100 G C -1.775 172.818 174.900 -0.511 0.000 1.287 100 G CA -0.432 44.672 45.100 0.006 0.000 0.846 100 G HN 1.632 nan 8.290 nan 0.000 0.508 101 c N -0.684 117.789 118.600 -0.213 0.000 2.783 101 c HA 0.854 5.425 4.570 0.002 0.000 0.312 101 c C -1.408 172.732 174.090 0.083 0.000 1.182 101 c CA -1.276 55.016 56.329 -0.062 0.000 1.432 101 c CB 1.609 44.215 42.510 0.159 0.000 1.933 101 c HN 0.678 nan 8.230 nan 0.000 0.473 102 D N 1.638 122.103 120.400 0.109 0.000 2.192 102 D HA 0.642 5.284 4.640 0.002 0.000 0.246 102 D C 0.040 176.338 176.300 -0.004 0.000 1.042 102 D CA -0.028 54.031 54.000 0.099 0.000 0.847 102 D CB 2.171 43.045 40.800 0.125 0.000 1.186 102 D HN 0.892 nan 8.370 nan 0.000 0.461 103 V N -1.145 118.788 119.914 0.032 0.000 2.960 103 V HA 0.967 5.088 4.120 0.002 0.000 0.315 103 V C 0.555 176.690 176.094 0.069 0.000 1.087 103 V CA -0.729 61.595 62.300 0.040 0.000 0.982 103 V CB 1.578 33.438 31.823 0.061 0.000 1.039 103 V HN 0.496 nan 8.190 nan 0.000 0.437 104 G N 0.692 109.549 108.800 0.095 0.000 2.543 104 G HA2 0.405 4.367 3.960 0.002 0.000 0.267 104 G HA3 0.405 4.367 3.960 0.002 0.000 0.267 104 G C 0.800 175.825 174.900 0.208 0.000 1.406 104 G CA 0.173 45.331 45.100 0.096 0.000 1.048 104 G HN 0.896 nan 8.290 nan 0.000 0.548 105 S N 0.496 116.283 115.700 0.145 0.000 2.383 105 S HA -0.158 4.313 4.470 0.002 0.000 0.229 105 S C 1.949 176.664 174.600 0.192 0.000 1.030 105 S CA 1.980 60.280 58.200 0.167 0.000 1.002 105 S CB -0.304 62.935 63.200 0.065 0.000 0.829 105 S HN 0.750 nan 8.310 nan 0.000 0.467 106 D N -1.473 119.019 120.400 0.153 0.000 2.363 106 D HA -0.105 4.537 4.640 0.002 0.000 0.220 106 D C 0.024 176.475 176.300 0.252 0.000 0.994 106 D CA 0.127 54.186 54.000 0.099 0.000 0.890 106 D CB -0.405 40.435 40.800 0.067 0.000 0.906 106 D HN 0.434 nan 8.370 nan 0.000 0.530 107 W N 0.442 121.772 121.300 0.049 0.000 2.560 107 W HA -0.227 4.433 4.660 0.001 0.000 0.279 107 W C -0.167 176.380 176.519 0.045 0.000 1.090 107 W CA -0.579 56.797 57.345 0.051 0.000 0.535 107 W CB -2.276 27.193 29.460 0.015 0.000 2.121 107 W HN 0.048 nan 8.180 nan 0.000 1.314 108 R N 0.262 120.907 120.500 0.242 0.000 2.500 108 R HA 0.352 4.694 4.340 0.002 0.000 0.275 108 R C 0.386 176.791 176.300 0.174 0.000 1.051 108 R CA -1.006 55.202 56.100 0.181 0.000 1.088 108 R CB 0.283 30.664 30.300 0.135 0.000 1.063 108 R HN -0.152 nan 8.270 nan 0.000 0.511 109 F N 2.311 122.289 119.950 0.046 0.000 2.612 109 F HA -0.129 4.399 4.527 0.001 0.000 0.389 109 F C 0.623 176.450 175.800 0.045 0.000 1.055 109 F CA 0.385 58.404 58.000 0.032 0.000 1.232 109 F CB 0.403 39.410 39.000 0.011 0.000 1.044 109 F HN 0.391 nan 8.300 nan 0.000 0.560 110 L N 5.848 126.645 121.223 -0.710 0.000 2.515 110 L HA 0.372 4.713 4.340 0.002 0.000 0.202 110 L C 0.153 176.523 176.870 -0.833 0.000 1.056 110 L CA 0.783 55.294 54.840 -0.549 0.000 0.847 110 L CB -0.162 41.755 42.059 -0.236 0.000 1.131 110 L HN 0.771 nan 8.230 nan 0.000 0.484 111 R N -1.634 118.262 120.500 -1.006 0.000 2.709 111 R HA 0.592 4.933 4.340 0.002 0.000 0.270 111 R C -1.119 175.120 176.300 -0.102 0.000 1.038 111 R CA -0.439 55.319 56.100 -0.570 0.000 0.872 111 R CB 0.487 30.734 30.300 -0.087 0.000 1.259 111 R HN 0.013 nan 8.270 nan 0.000 0.473 112 G N 1.024 110.021 108.800 0.329 0.000 2.498 112 G HA2 0.744 4.705 3.960 0.002 0.000 0.312 112 G HA3 0.744 4.705 3.960 0.002 0.000 0.312 112 G C -1.643 173.412 174.900 0.257 0.000 1.230 112 G CA -0.914 44.337 45.100 0.252 0.000 0.968 112 G HN 0.589 nan 8.290 nan 0.000 0.481 113 Y N -1.502 118.972 120.300 0.290 0.000 2.597 113 Y HA 0.753 5.304 4.550 0.001 0.000 0.340 113 Y C -0.776 175.369 175.900 0.409 0.000 1.097 113 Y CA -1.427 56.836 58.100 0.272 0.000 1.037 113 Y CB 2.078 40.656 38.460 0.197 0.000 1.305 113 Y HN 0.674 nan 8.280 nan 0.000 0.463 114 H N 2.092 121.423 119.070 0.434 0.000 3.287 114 H HA 0.285 4.842 4.556 0.002 0.000 0.329 114 H C -1.832 173.804 175.328 0.514 0.000 1.130 114 H CA -0.433 55.896 56.048 0.468 0.000 1.593 114 H CB 1.243 31.237 29.762 0.387 0.000 1.916 114 H HN 0.967 nan 8.280 nan 0.000 0.503 115 Q N 3.709 123.631 119.800 0.204 0.000 2.351 115 Q HA 0.318 4.660 4.340 0.002 0.000 0.273 115 Q C -1.423 174.731 176.000 0.257 0.000 1.077 115 Q CA -1.098 54.861 55.803 0.259 0.000 0.843 115 Q CB 3.485 32.358 28.738 0.225 0.000 1.367 115 Q HN 0.571 nan 8.270 nan 0.000 0.449 116 Y N -0.297 120.133 120.300 0.217 0.000 2.401 116 Y HA 0.558 5.110 4.550 0.002 0.000 0.330 116 Y C -1.646 174.411 175.900 0.262 0.000 1.071 116 Y CA -0.586 57.657 58.100 0.237 0.000 1.049 116 Y CB 1.818 40.454 38.460 0.294 0.000 1.239 116 Y HN 0.788 nan 8.280 nan 0.000 0.437 117 A N 4.557 127.549 122.820 0.287 0.000 2.374 117 A HA 0.685 5.007 4.320 0.002 0.000 0.317 117 A C -2.528 175.252 177.584 0.326 0.000 1.094 117 A CA -0.574 51.654 52.037 0.320 0.000 0.765 117 A CB 1.140 20.251 19.000 0.185 0.000 1.268 117 A HN 0.669 nan 8.150 nan 0.000 0.438 118 Y N 1.148 121.564 120.300 0.194 0.000 2.350 118 Y HA 0.425 4.976 4.550 0.002 0.000 0.338 118 Y C -0.132 175.797 175.900 0.047 0.000 0.961 118 Y CA -0.864 57.283 58.100 0.079 0.000 1.100 118 Y CB 1.257 39.722 38.460 0.009 0.000 1.179 118 Y HN 0.899 nan 8.280 nan 0.000 0.454 119 D N 4.276 124.426 120.400 -0.418 0.000 2.811 119 D HA -0.190 4.451 4.640 0.002 0.000 0.231 119 D C 1.069 177.298 176.300 -0.119 0.000 1.157 119 D CA 1.981 55.777 54.000 -0.340 0.000 0.716 119 D CB -1.177 39.336 40.800 -0.477 0.000 1.077 119 D HN 1.278 nan 8.370 nan 0.000 0.428 120 G N -0.388 108.392 108.800 -0.033 0.000 2.136 120 G HA2 -0.348 3.614 3.960 0.002 0.000 0.242 120 G HA3 -0.348 3.614 3.960 0.002 0.000 0.242 120 G C 0.205 175.131 174.900 0.044 0.000 0.989 120 G CA 0.742 45.849 45.100 0.012 0.000 0.682 120 G HN 0.635 nan 8.290 nan 0.000 0.522 121 K N 0.260 120.707 120.400 0.079 0.000 2.426 121 K HA 0.437 4.758 4.320 0.002 0.000 0.251 121 K C -0.721 175.987 176.600 0.179 0.000 0.941 121 K CA -0.989 55.363 56.287 0.108 0.000 0.808 121 K CB 1.158 33.712 32.500 0.090 0.000 1.265 121 K HN -0.032 nan 8.250 nan 0.000 0.432 122 D N 2.577 123.076 120.400 0.165 0.000 2.629 122 D HA -0.126 4.515 4.640 0.002 0.000 0.228 122 D C -0.013 176.453 176.300 0.276 0.000 1.127 122 D CA 0.880 55.003 54.000 0.206 0.000 0.855 122 D CB 0.380 41.268 40.800 0.147 0.000 1.180 122 D HN 0.514 nan 8.370 nan 0.000 0.484 123 Y N 2.356 122.783 120.300 0.212 0.000 2.697 123 Y HA 0.376 4.927 4.550 0.003 0.000 0.268 123 Y C 0.230 176.190 175.900 0.100 0.000 1.092 123 Y CA -0.017 58.193 58.100 0.182 0.000 1.304 123 Y CB 0.816 39.434 38.460 0.264 0.000 1.446 123 Y HN 0.426 nan 8.280 nan 0.000 0.491 124 I N 0.801 121.556 120.570 0.308 0.000 2.775 124 I HA 0.639 4.810 4.170 0.002 0.000 0.295 124 I C -1.956 174.418 176.117 0.429 0.000 1.287 124 I CA -1.016 60.407 61.300 0.205 0.000 1.029 124 I CB 2.113 40.098 38.000 -0.024 0.000 1.282 124 I HN 0.122 nan 8.210 nan 0.000 0.426 125 A N 6.570 129.678 122.820 0.480 0.000 2.408 125 A HA 0.589 4.910 4.320 0.002 0.000 0.295 125 A C -1.456 176.471 177.584 0.572 0.000 1.040 125 A CA -0.499 51.846 52.037 0.514 0.000 0.707 125 A CB 1.506 20.698 19.000 0.320 0.000 1.235 125 A HN 0.626 nan 8.150 nan 0.000 0.418 126 L N 2.114 123.656 121.223 0.531 0.000 2.499 126 L HA 0.222 4.563 4.340 0.002 0.000 0.273 126 L C 0.429 177.329 176.870 0.050 0.000 1.195 126 L CA 0.955 55.772 54.840 -0.039 0.000 0.882 126 L CB -0.024 41.954 42.059 -0.135 0.000 1.133 126 L HN 0.700 nan 8.230 nan 0.000 0.483 127 K N 3.861 124.228 120.400 -0.054 0.000 2.098 127 K HA 0.174 4.495 4.320 0.002 0.000 0.244 127 K C 0.972 177.591 176.600 0.031 0.000 1.014 127 K CA -0.689 55.613 56.287 0.025 0.000 0.917 127 K CB 0.699 33.209 32.500 0.018 0.000 1.072 127 K HN 0.617 nan 8.250 nan 0.000 0.477 128 E N 1.403 121.639 120.200 0.059 0.000 2.149 128 E HA -0.322 4.030 4.350 0.002 0.000 0.215 128 E C 1.189 177.827 176.600 0.064 0.000 1.055 128 E CA 2.494 58.936 56.400 0.070 0.000 0.870 128 E CB -0.144 29.587 29.700 0.052 0.000 0.764 128 E HN 0.660 nan 8.360 nan 0.000 0.463 129 D N -0.184 120.234 120.400 0.030 0.000 2.378 129 D HA -0.129 4.512 4.640 0.002 0.000 0.222 129 D C 1.080 177.380 176.300 0.000 0.000 0.980 129 D CA 0.380 54.394 54.000 0.023 0.000 0.907 129 D CB -0.337 40.468 40.800 0.009 0.000 0.899 129 D HN 0.309 nan 8.370 nan 0.000 0.527 130 L N -1.640 119.562 121.223 -0.035 0.000 4.367 130 L HA -0.338 4.003 4.340 0.002 0.000 0.424 130 L C 1.316 178.090 176.870 -0.160 0.000 1.152 130 L CA 0.798 55.581 54.840 -0.096 0.000 0.974 130 L CB -1.236 40.812 42.059 -0.018 0.000 2.012 130 L HN 0.272 nan 8.230 nan 0.000 0.922 131 R N -0.872 119.535 120.500 -0.154 0.000 2.257 131 R HA 0.191 4.533 4.340 0.002 0.000 0.195 131 R C 0.908 177.091 176.300 -0.196 0.000 0.921 131 R CA 0.912 56.936 56.100 -0.126 0.000 1.069 131 R CB 0.624 30.899 30.300 -0.040 0.000 1.115 131 R HN 0.449 nan 8.270 nan 0.000 0.571 132 S N -0.538 115.021 115.700 -0.235 0.000 2.638 132 S HA 0.548 5.019 4.470 0.002 0.000 0.302 132 S C -1.116 173.310 174.600 -0.290 0.000 1.096 132 S CA -0.950 57.147 58.200 -0.172 0.000 0.953 132 S CB 1.414 64.612 63.200 -0.003 0.000 1.107 132 S HN 0.178 nan 8.310 nan 0.000 0.503 133 W N 0.082 121.455 121.300 0.123 0.000 2.647 133 W HA 0.597 5.259 4.660 0.004 0.000 0.353 133 W C -0.398 176.170 176.519 0.082 0.000 1.080 133 W CA -0.643 56.784 57.345 0.135 0.000 1.208 133 W CB 1.893 31.443 29.460 0.151 0.000 1.396 133 W HN 0.528 nan 8.180 nan 0.000 0.573 134 T N 2.349 117.112 114.554 0.348 0.000 2.809 134 T HA 0.584 4.935 4.350 0.002 0.000 0.296 134 T C -0.290 174.479 174.700 0.114 0.000 1.015 134 T CA -0.457 61.754 62.100 0.185 0.000 0.954 134 T CB 0.503 69.458 68.868 0.145 0.000 0.950 134 T HN 0.485 nan 8.240 nan 0.000 0.450 135 A N 2.263 125.085 122.820 0.003 0.000 2.301 135 A HA 0.737 5.058 4.320 0.002 0.000 0.298 135 A C 1.351 178.849 177.584 -0.143 0.000 1.185 135 A CA -0.499 51.442 52.037 -0.160 0.000 0.830 135 A CB 0.433 19.274 19.000 -0.265 0.000 1.112 135 A HN 0.941 nan 8.150 nan 0.000 0.508 136 A N 2.059 124.765 122.820 -0.190 0.000 2.021 136 A HA 0.332 4.653 4.320 0.002 0.000 0.216 136 A C 0.699 178.231 177.584 -0.087 0.000 1.163 136 A CA 1.654 53.638 52.037 -0.089 0.000 0.676 136 A CB -0.288 18.698 19.000 -0.024 0.000 0.818 136 A HN 0.943 nan 8.150 nan 0.000 0.453 137 D N -4.565 115.735 120.400 -0.168 0.000 2.946 137 D HA 0.224 4.865 4.640 0.002 0.000 0.337 137 D C 0.402 176.571 176.300 -0.217 0.000 1.332 137 D CA -0.453 53.471 54.000 -0.127 0.000 0.935 137 D CB -0.279 40.504 40.800 -0.029 0.000 1.440 137 D HN -0.163 nan 8.370 nan 0.000 0.540 138 M N 0.433 119.916 119.600 -0.195 0.000 2.175 138 M HA 0.203 4.685 4.480 0.002 0.000 0.264 138 M C 1.781 177.848 176.300 -0.389 0.000 1.063 138 M CA 2.333 57.483 55.300 -0.249 0.000 1.119 138 M CB -0.900 31.586 32.600 -0.191 0.000 1.377 138 M HN 0.583 nan 8.290 nan 0.000 0.415 139 A N -0.503 122.050 122.820 -0.445 0.000 1.873 139 A HA 0.068 4.390 4.320 0.002 0.000 0.215 139 A C 2.274 179.460 177.584 -0.662 0.000 1.186 139 A CA 1.808 53.473 52.037 -0.620 0.000 0.616 139 A CB -1.358 17.266 19.000 -0.627 0.000 0.823 139 A HN 0.576 nan 8.150 nan 0.000 0.442 140 A N -1.215 121.173 122.820 -0.719 0.000 2.172 140 A HA -0.081 4.241 4.320 0.002 0.000 0.216 140 A C 1.990 179.143 177.584 -0.717 0.000 1.154 140 A CA 1.352 52.772 52.037 -1.029 0.000 0.701 140 A CB -0.332 17.879 19.000 -1.316 0.000 0.789 140 A HN 0.502 nan 8.150 nan 0.000 0.465 141 Q N -0.394 119.029 119.800 -0.629 0.000 2.046 141 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 141 Q C 2.131 177.551 176.000 -0.965 0.000 0.975 141 Q CA 2.048 57.427 55.803 -0.707 0.000 0.836 141 Q CB -1.246 27.147 28.738 -0.575 0.000 0.896 141 Q HN 0.633 nan 8.270 nan 0.000 0.428 142 T N 1.145 115.241 114.554 -0.763 0.000 2.684 142 T HA -0.142 4.209 4.350 0.002 0.000 0.267 142 T C 1.918 176.310 174.700 -0.513 0.000 1.036 142 T CA 2.001 63.741 62.100 -0.599 0.000 1.148 142 T CB -0.416 68.023 68.868 -0.714 0.000 0.863 142 T HN 0.352 nan 8.240 nan 0.000 0.436 143 T N 1.610 115.802 114.554 -0.603 0.000 2.708 143 T HA -0.099 4.252 4.350 0.002 0.000 0.266 143 T C 1.954 176.137 174.700 -0.862 0.000 1.037 143 T CA 1.377 63.035 62.100 -0.737 0.000 1.146 143 T CB -0.225 68.167 68.868 -0.795 0.000 0.865 143 T HN 0.415 nan 8.240 nan 0.000 0.435 144 K N 0.382 120.345 120.400 -0.728 0.000 2.020 144 K HA -0.224 4.098 4.320 0.002 0.000 0.212 144 K C 2.119 178.587 176.600 -0.219 0.000 1.050 144 K CA 1.873 57.850 56.287 -0.518 0.000 0.929 144 K CB -0.277 32.006 32.500 -0.360 0.000 0.714 144 K HN 0.607 nan 8.250 nan 0.000 0.443 145 H N -0.482 118.456 119.070 -0.220 0.000 2.387 145 H HA -0.108 4.449 4.556 0.002 0.000 0.299 145 H C 2.220 177.486 175.328 -0.102 0.000 1.090 145 H CA 1.315 57.286 56.048 -0.129 0.000 1.332 145 H CB 0.109 29.792 29.762 -0.131 0.000 1.386 145 H HN 0.210 nan 8.280 nan 0.000 0.516 146 K N 0.317 120.695 120.400 -0.036 0.000 2.097 146 K HA -0.158 4.163 4.320 0.002 0.000 0.205 146 K C 1.547 178.234 176.600 0.144 0.000 1.050 146 K CA 1.123 57.416 56.287 0.009 0.000 0.938 146 K CB 0.064 32.535 32.500 -0.049 0.000 0.718 146 K HN 0.272 nan 8.250 nan 0.000 0.442 147 W N 1.812 122.998 121.300 -0.190 0.000 2.453 147 W HA 0.018 4.679 4.660 0.001 0.000 0.289 147 W C 1.831 178.312 176.519 -0.063 0.000 1.215 147 W CA 0.464 57.688 57.345 -0.203 0.000 1.297 147 W CB -0.582 28.563 29.460 -0.525 0.000 1.113 147 W HN 0.206 nan 8.180 nan 0.000 0.551 148 E N 0.178 120.497 120.200 0.199 0.000 2.058 148 E HA -0.185 4.166 4.350 0.002 0.000 0.194 148 E C 2.317 178.873 176.600 -0.073 0.000 0.997 148 E CA 1.641 58.133 56.400 0.153 0.000 0.801 148 E CB -0.545 29.252 29.700 0.162 0.000 0.746 148 E HN 0.103 nan 8.360 nan 0.000 0.450 149 A N 1.280 124.067 122.820 -0.055 0.000 1.948 149 A HA -0.142 4.179 4.320 0.002 0.000 0.220 149 A C 2.213 179.652 177.584 -0.241 0.000 1.177 149 A CA 1.857 53.815 52.037 -0.132 0.000 0.636 149 A CB -0.418 18.558 19.000 -0.039 0.000 0.815 149 A HN 0.283 nan 8.150 nan 0.000 0.449 150 A N -2.272 120.475 122.820 -0.122 0.000 2.423 150 A HA 0.340 4.662 4.320 0.002 0.000 0.246 150 A C 0.498 178.086 177.584 0.006 0.000 1.278 150 A CA 0.282 52.286 52.037 -0.055 0.000 0.903 150 A CB -0.468 18.542 19.000 0.017 0.000 0.997 150 A HN 0.594 nan 8.150 nan 0.000 0.510 151 H N -1.504 117.619 119.070 0.089 0.000 2.741 151 H HA -0.150 4.407 4.556 0.002 0.000 0.305 151 H C 1.322 176.682 175.328 0.054 0.000 1.169 151 H CA 0.644 56.743 56.048 0.085 0.000 1.144 151 H CB -2.105 27.682 29.762 0.041 0.000 1.397 151 H HN 0.287 nan 8.280 nan 0.000 0.409 152 V N 0.065 120.044 119.914 0.108 0.000 2.380 152 V HA -0.333 3.788 4.120 0.002 0.000 0.251 152 V C 2.619 178.762 176.094 0.082 0.000 1.063 152 V CA 2.294 64.570 62.300 -0.039 0.000 1.055 152 V CB -0.598 30.996 31.823 -0.382 0.000 0.657 152 V HN 0.747 nan 8.190 nan 0.000 0.455 153 A N -0.523 122.466 122.820 0.281 0.000 1.930 153 A HA -0.203 4.119 4.320 0.002 0.000 0.217 153 A C 2.098 179.676 177.584 -0.010 0.000 1.175 153 A CA 1.730 53.822 52.037 0.092 0.000 0.627 153 A CB -0.418 18.558 19.000 -0.040 0.000 0.815 153 A HN 0.561 nan 8.150 nan 0.000 0.443 154 E N 0.022 120.248 120.200 0.043 0.000 2.058 154 E HA -0.217 4.135 4.350 0.002 0.000 0.194 154 E C 2.209 178.791 176.600 -0.031 0.000 0.997 154 E CA 1.749 58.152 56.400 0.004 0.000 0.801 154 E CB -0.256 29.458 29.700 0.024 0.000 0.746 154 E HN 0.744 nan 8.360 nan 0.000 0.450 155 Q N -0.168 119.611 119.800 -0.034 0.000 2.224 155 Q HA -0.060 4.281 4.340 0.002 0.000 0.203 155 Q C 2.160 178.104 176.000 -0.095 0.000 0.970 155 Q CA 0.702 56.465 55.803 -0.067 0.000 0.865 155 Q CB 0.017 28.703 28.738 -0.086 0.000 0.922 155 Q HN 0.291 nan 8.270 nan 0.000 0.445 156 L N -0.013 121.132 121.223 -0.129 0.000 2.027 156 L HA -0.173 4.168 4.340 0.002 0.000 0.206 156 L C 2.619 179.450 176.870 -0.064 0.000 1.074 156 L CA 1.186 55.928 54.840 -0.163 0.000 0.745 156 L CB -0.311 41.599 42.059 -0.249 0.000 0.898 156 L HN 0.178 nan 8.230 nan 0.000 0.433 157 R N 0.316 120.768 120.500 -0.081 0.000 2.091 157 R HA -0.206 4.136 4.340 0.002 0.000 0.238 157 R C 2.246 178.478 176.300 -0.113 0.000 1.136 157 R CA 1.603 57.646 56.100 -0.095 0.000 0.959 157 R CB -0.272 29.973 30.300 -0.091 0.000 0.856 157 R HN 0.353 nan 8.270 nan 0.000 0.437 158 A N -0.203 122.573 122.820 -0.072 0.000 1.933 158 A HA -0.215 4.106 4.320 0.002 0.000 0.218 158 A C 2.018 179.573 177.584 -0.048 0.000 1.175 158 A CA 1.389 53.386 52.037 -0.067 0.000 0.628 158 A CB -0.814 18.163 19.000 -0.038 0.000 0.814 158 A HN 0.669 nan 8.150 nan 0.000 0.444 159 Y N 0.282 120.506 120.300 -0.127 0.000 2.220 159 Y HA -0.043 4.508 4.550 0.002 0.000 0.291 159 Y C 1.796 177.647 175.900 -0.083 0.000 1.129 159 Y CA 1.759 59.800 58.100 -0.099 0.000 1.161 159 Y CB -0.210 38.169 38.460 -0.136 0.000 0.997 159 Y HN 0.186 nan 8.280 nan 0.000 0.522 160 L N -0.064 121.059 121.223 -0.167 0.000 2.240 160 L HA -0.076 4.265 4.340 0.002 0.000 0.211 160 L C 1.939 178.547 176.870 -0.437 0.000 1.106 160 L CA 1.270 55.973 54.840 -0.228 0.000 0.793 160 L CB -0.295 41.749 42.059 -0.026 0.000 0.927 160 L HN 0.226 nan 8.230 nan 0.000 0.446 161 E N -0.644 119.230 120.200 -0.544 0.000 2.400 161 E HA 0.047 4.398 4.350 0.002 0.000 0.195 161 E C 1.635 178.024 176.600 -0.352 0.000 1.012 161 E CA 0.495 56.459 56.400 -0.727 0.000 0.875 161 E CB 0.402 29.708 29.700 -0.657 0.000 0.859 161 E HN 0.498 nan 8.360 nan 0.000 0.498 162 G N 0.416 109.065 108.800 -0.252 0.000 2.463 162 G HA2 -0.079 3.883 3.960 0.002 0.000 0.211 162 G HA3 -0.079 3.883 3.960 0.002 0.000 0.211 162 G C 1.353 176.184 174.900 -0.116 0.000 1.881 162 G CA 0.340 45.353 45.100 -0.144 0.000 0.722 162 G HN 0.018 nan 8.290 nan 0.000 0.709 163 T N 0.603 115.094 114.554 -0.105 0.000 2.680 163 T HA -0.276 4.076 4.350 0.002 0.000 0.268 163 T C 2.252 176.915 174.700 -0.063 0.000 1.033 163 T CA 1.717 63.814 62.100 -0.005 0.000 1.152 163 T CB -0.645 68.224 68.868 0.003 0.000 0.859 163 T HN 0.360 nan 8.240 nan 0.000 0.452 164 c N 1.600 119.961 118.600 -0.399 0.000 2.466 164 c HA 0.021 4.592 4.570 0.002 0.000 0.278 164 c C 2.936 176.993 174.090 -0.055 0.000 1.288 164 c CA 0.803 56.958 56.329 -0.291 0.000 1.722 164 c CB -1.262 40.961 42.510 -0.479 0.000 2.017 164 c HN 0.548 nan 8.230 nan 0.000 0.488 165 V N -0.546 119.331 119.914 -0.063 0.000 2.488 165 V HA -0.085 4.036 4.120 0.002 0.000 0.246 165 V C 2.295 178.348 176.094 -0.068 0.000 1.046 165 V CA 2.396 64.688 62.300 -0.013 0.000 1.053 165 V CB -1.167 30.692 31.823 0.060 0.000 0.679 165 V HN 0.676 nan 8.190 nan 0.000 0.458 166 E N -0.158 119.999 120.200 -0.071 0.000 2.049 166 E HA -0.261 4.090 4.350 0.002 0.000 0.198 166 E C 1.848 178.260 176.600 -0.314 0.000 1.007 166 E CA 2.491 58.798 56.400 -0.155 0.000 0.809 166 E CB -0.313 29.328 29.700 -0.098 0.000 0.749 166 E HN 0.773 nan 8.360 nan 0.000 0.450 167 W N 0.077 121.220 121.300 -0.262 0.000 2.476 167 W HA -0.015 4.646 4.660 0.002 0.000 0.281 167 W C 2.031 178.081 176.519 -0.782 0.000 1.230 167 W CA -0.050 56.986 57.345 -0.514 0.000 1.287 167 W CB -0.358 28.862 29.460 -0.401 0.000 1.108 167 W HN 0.221 nan 8.180 nan 0.000 0.567 168 L N 1.320 122.408 121.223 -0.225 0.000 1.990 168 L HA -0.223 4.118 4.340 0.002 0.000 0.213 168 L C 2.280 178.905 176.870 -0.409 0.000 1.072 168 L CA 1.973 56.684 54.840 -0.215 0.000 0.755 168 L CB -1.039 40.944 42.059 -0.126 0.000 0.889 168 L HN -0.025 nan 8.230 nan 0.000 0.432 169 R N -0.937 119.314 120.500 -0.415 0.000 2.081 169 R HA -0.192 4.150 4.340 0.002 0.000 0.235 169 R C 2.358 178.454 176.300 -0.340 0.000 1.131 169 R CA 1.544 57.371 56.100 -0.455 0.000 0.960 169 R CB -0.446 29.753 30.300 -0.169 0.000 0.856 169 R HN 0.425 nan 8.270 nan 0.000 0.436 170 R N 0.335 120.594 120.500 -0.402 0.000 2.083 170 R HA -0.199 4.142 4.340 0.002 0.000 0.237 170 R C 1.789 177.976 176.300 -0.189 0.000 1.137 170 R CA 1.723 57.607 56.100 -0.359 0.000 0.951 170 R CB -0.369 29.557 30.300 -0.624 0.000 0.851 170 R HN 0.157 nan 8.270 nan 0.000 0.434 171 Y N 1.100 121.274 120.300 -0.210 0.000 2.114 171 Y HA -0.167 4.384 4.550 0.002 0.000 0.284 171 Y C 2.277 177.828 175.900 -0.582 0.000 1.143 171 Y CA 1.010 58.890 58.100 -0.367 0.000 1.135 171 Y CB -0.965 37.248 38.460 -0.412 0.000 0.980 171 Y HN 0.030 nan 8.280 nan 0.000 0.499 172 L N 0.032 120.997 121.223 -0.430 0.000 2.021 172 L HA -0.286 4.056 4.340 0.002 0.000 0.215 172 L C 2.288 179.025 176.870 -0.221 0.000 1.074 172 L CA 1.975 56.503 54.840 -0.521 0.000 0.760 172 L CB -0.703 40.738 42.059 -1.031 0.000 0.889 172 L HN 0.289 nan 8.230 nan 0.000 0.433 173 E N -0.281 119.880 120.200 -0.065 0.000 2.051 173 E HA -0.190 4.161 4.350 0.002 0.000 0.192 173 E C 1.992 178.568 176.600 -0.040 0.000 0.991 173 E CA 1.163 57.590 56.400 0.045 0.000 0.799 173 E CB -0.215 29.528 29.700 0.072 0.000 0.748 173 E HN 0.434 nan 8.360 nan 0.000 0.449 174 N N 0.433 119.090 118.700 -0.073 0.000 2.120 174 N HA -0.077 4.664 4.740 0.002 0.000 0.188 174 N C 1.542 177.007 175.510 -0.074 0.000 1.024 174 N CA 1.404 54.444 53.050 -0.016 0.000 0.852 174 N CB -0.267 38.278 38.487 0.097 0.000 1.003 174 N HN 0.214 nan 8.380 nan 0.000 0.424 175 G N 0.942 109.507 108.800 -0.393 0.000 3.609 175 G HA2 0.016 3.978 3.960 0.002 0.000 0.280 175 G HA3 0.016 3.978 3.960 0.002 0.000 0.280 175 G C 1.149 175.806 174.900 -0.406 0.000 1.155 175 G CA -0.264 44.438 45.100 -0.663 0.000 0.876 175 G HN 0.382 nan 8.290 nan 0.000 0.535 176 K N 0.158 120.442 120.400 -0.194 0.000 2.218 176 K HA -0.093 4.228 4.320 0.002 0.000 0.205 176 K C 1.542 178.117 176.600 -0.042 0.000 1.046 176 K CA 1.214 57.448 56.287 -0.089 0.000 0.933 176 K CB -0.010 32.484 32.500 -0.009 0.000 0.728 176 K HN 0.302 nan 8.250 nan 0.000 0.454 177 E N 0.406 120.589 120.200 -0.028 0.000 2.150 177 E HA -0.089 4.262 4.350 0.002 0.000 0.193 177 E C 1.417 178.017 176.600 0.000 0.000 0.985 177 E CA 1.534 57.939 56.400 0.008 0.000 0.814 177 E CB 0.149 29.868 29.700 0.031 0.000 0.752 177 E HN 0.472 nan 8.360 nan 0.000 0.466 178 T N 0.623 115.159 114.554 -0.029 0.000 2.953 178 T HA 0.081 4.432 4.350 0.002 0.000 0.247 178 T C 1.946 176.588 174.700 -0.096 0.000 1.029 178 T CA 0.227 62.301 62.100 -0.042 0.000 1.144 178 T CB 0.047 68.975 68.868 0.100 0.000 0.870 178 T HN 0.039 nan 8.240 nan 0.000 0.446 179 L N 0.792 121.929 121.223 -0.144 0.000 2.240 179 L HA 0.110 4.452 4.340 0.002 0.000 0.211 179 L C 2.260 179.196 176.870 0.111 0.000 1.106 179 L CA 1.031 55.833 54.840 -0.063 0.000 0.793 179 L CB -0.325 41.545 42.059 -0.316 0.000 0.927 179 L HN 0.245 nan 8.230 nan 0.000 0.446 180 Q N 0.242 120.090 119.800 0.080 0.000 2.247 180 Q HA 0.073 4.415 4.340 0.002 0.000 0.204 180 Q C 0.427 176.551 176.000 0.208 0.000 0.872 180 Q CA -0.212 55.706 55.803 0.193 0.000 0.951 180 Q CB 0.483 29.310 28.738 0.150 0.000 1.099 180 Q HN 0.420 nan 8.270 nan 0.000 0.501 181 R N 0.857 121.473 120.500 0.193 0.000 2.528 181 R HA 0.323 4.665 4.340 0.002 0.000 0.271 181 R C -0.701 175.786 176.300 0.312 0.000 1.056 181 R CA -0.040 56.177 56.100 0.194 0.000 1.117 181 R CB 0.811 31.186 30.300 0.124 0.000 1.085 181 R HN -0.182 nan 8.270 nan 0.000 0.530 182 T N -0.057 114.660 114.554 0.272 0.000 2.864 182 T HA 0.241 4.592 4.350 0.002 0.000 0.299 182 T C -1.167 173.714 174.700 0.301 0.000 1.011 182 T CA -1.095 61.206 62.100 0.334 0.000 0.975 182 T CB 1.333 70.351 68.868 0.251 0.000 0.962 182 T HN 0.508 nan 8.240 nan 0.000 0.448 183 D N 3.001 123.617 120.400 0.361 0.000 2.380 183 D HA 0.491 5.132 4.640 0.002 0.000 0.230 183 D C 0.589 177.025 176.300 0.227 0.000 1.154 183 D CA -0.162 53.994 54.000 0.261 0.000 0.859 183 D CB 1.186 42.135 40.800 0.248 0.000 1.045 183 D HN 0.862 nan 8.370 nan 0.000 0.495 184 A N 4.509 127.430 122.820 0.168 0.000 2.425 184 A HA 0.368 4.689 4.320 0.002 0.000 0.242 184 A C -2.043 175.552 177.584 0.019 0.000 1.077 184 A CA -0.922 51.161 52.037 0.078 0.000 0.781 184 A CB -0.136 18.929 19.000 0.109 0.000 1.020 184 A HN 0.346 nan 8.150 nan 0.000 0.494 185 P HA 0.176 nan 4.420 nan 0.000 0.276 185 P C -1.002 176.359 177.300 0.102 0.000 1.230 185 P CA -0.100 63.036 63.100 0.060 0.000 0.776 185 P CB 0.531 32.158 31.700 -0.122 0.000 0.888 186 K N 1.742 122.240 120.400 0.164 0.000 2.349 186 K HA 0.301 4.623 4.320 0.002 0.000 0.288 186 K C 0.689 177.411 176.600 0.203 0.000 1.058 186 K CA -0.074 56.306 56.287 0.155 0.000 0.953 186 K CB 0.153 32.742 32.500 0.148 0.000 0.997 186 K HN 0.491 nan 8.250 nan 0.000 0.477 187 T N 0.662 115.318 114.554 0.170 0.000 2.856 187 T HA 0.458 4.809 4.350 0.002 0.000 0.283 187 T C -0.517 174.333 174.700 0.250 0.000 1.008 187 T CA -0.939 61.270 62.100 0.182 0.000 0.997 187 T CB 1.248 70.166 68.868 0.083 0.000 0.992 187 T HN 0.787 nan 8.240 nan 0.000 0.454 188 H N 1.098 120.289 119.070 0.202 0.000 2.990 188 H HA 0.596 5.153 4.556 0.002 0.000 0.336 188 H C -1.816 173.704 175.328 0.320 0.000 1.306 188 H CA -1.377 54.785 56.048 0.189 0.000 1.118 188 H CB 1.518 31.347 29.762 0.113 0.000 1.856 188 H HN 0.620 nan 8.280 nan 0.000 0.538 189 M N 1.612 121.448 119.600 0.392 0.000 2.598 189 M HA 0.382 4.863 4.480 0.002 0.000 0.317 189 M C -0.615 176.077 176.300 0.653 0.000 1.179 189 M CA -0.728 54.865 55.300 0.488 0.000 0.936 189 M CB 2.525 35.482 32.600 0.595 0.000 1.713 189 M HN 0.856 nan 8.290 nan 0.000 0.460 190 T N -2.074 112.802 114.554 0.536 0.000 2.906 190 T HA 0.512 4.863 4.350 0.002 0.000 0.295 190 T C -1.176 173.527 174.700 0.005 0.000 1.061 190 T CA -0.743 61.585 62.100 0.380 0.000 1.000 190 T CB 1.938 71.045 68.868 0.398 0.000 1.103 190 T HN 0.728 nan 8.240 nan 0.000 0.486 191 H N 1.159 119.956 119.070 -0.454 0.000 2.589 191 H HA 0.458 5.016 4.556 0.002 0.000 0.351 191 H C -1.492 173.440 175.328 -0.661 0.000 1.074 191 H CA -0.383 55.217 56.048 -0.748 0.000 1.203 191 H CB 1.415 30.307 29.762 -1.450 0.000 1.558 191 H HN 0.883 nan 8.280 nan 0.000 0.522 192 H N 1.793 120.578 119.070 -0.474 0.000 2.759 192 H HA 0.448 5.005 4.556 0.002 0.000 0.354 192 H C -0.519 174.599 175.328 -0.351 0.000 1.074 192 H CA -0.408 55.483 56.048 -0.261 0.000 1.226 192 H CB 1.815 31.461 29.762 -0.193 0.000 1.648 192 H HN 0.754 nan 8.280 nan 0.000 0.529 193 A N 2.766 125.538 122.820 -0.081 0.000 2.454 193 A HA 0.224 4.545 4.320 0.002 0.000 0.260 193 A C 0.937 178.449 177.584 -0.120 0.000 1.106 193 A CA -0.288 51.681 52.037 -0.113 0.000 0.780 193 A CB 0.119 19.100 19.000 -0.032 0.000 1.044 193 A HN 0.663 nan 8.150 nan 0.000 0.498 194 V N 2.569 122.373 119.914 -0.183 0.000 2.346 194 V HA -0.028 4.093 4.120 0.002 0.000 0.244 194 V C 1.398 177.391 176.094 -0.167 0.000 1.037 194 V CA 2.249 64.443 62.300 -0.176 0.000 1.029 194 V CB -0.572 31.120 31.823 -0.218 0.000 0.663 194 V HN 1.075 nan 8.190 nan 0.000 0.454 195 S N -0.761 114.805 115.700 -0.222 0.000 2.880 195 S HA 0.231 4.702 4.470 0.002 0.000 0.308 195 S C 0.244 174.763 174.600 -0.136 0.000 1.195 195 S CA 0.027 58.110 58.200 -0.194 0.000 0.866 195 S CB 0.996 63.992 63.200 -0.340 0.000 1.254 195 S HN 0.394 nan 8.310 nan 0.000 0.571 196 D N -0.055 120.329 120.400 -0.027 0.000 2.363 196 D HA -0.057 4.584 4.640 0.002 0.000 0.226 196 D C 0.882 177.236 176.300 0.091 0.000 1.020 196 D CA 1.130 55.157 54.000 0.044 0.000 0.892 196 D CB -0.612 40.239 40.800 0.085 0.000 0.900 196 D HN 0.911 nan 8.370 nan 0.000 0.531 197 H N -2.608 116.452 119.070 -0.017 0.000 3.398 197 H HA 0.515 5.072 4.556 0.002 0.000 0.260 197 H C -0.116 175.191 175.328 -0.035 0.000 1.189 197 H CA -0.662 55.376 56.048 -0.018 0.000 1.145 197 H CB 0.367 30.120 29.762 -0.013 0.000 1.599 197 H HN -0.055 nan 8.280 nan 0.000 0.615 198 E N 0.583 120.578 120.200 -0.342 0.000 2.367 198 E HA 0.777 5.128 4.350 0.002 0.000 0.273 198 E C -1.412 175.031 176.600 -0.261 0.000 0.903 198 E CA -1.275 54.955 56.400 -0.284 0.000 0.764 198 E CB 2.622 32.110 29.700 -0.353 0.000 1.252 198 E HN 0.384 nan 8.360 nan 0.000 0.446 199 A N 1.177 123.812 122.820 -0.308 0.000 2.488 199 A HA 0.555 4.876 4.320 0.002 0.000 0.298 199 A C -0.923 176.344 177.584 -0.528 0.000 1.044 199 A CA -0.720 51.039 52.037 -0.462 0.000 0.693 199 A CB 1.709 20.331 19.000 -0.630 0.000 1.272 199 A HN 0.431 nan 8.150 nan 0.000 0.402 200 T N 2.620 116.873 114.554 -0.501 0.000 2.749 200 T HA 0.468 4.819 4.350 0.002 0.000 0.295 200 T C -0.430 173.958 174.700 -0.520 0.000 0.936 200 T CA 0.114 61.953 62.100 -0.434 0.000 1.060 200 T CB 0.071 68.769 68.868 -0.284 0.000 0.904 200 T HN 0.346 nan 8.240 nan 0.000 0.500 201 L N 3.929 124.820 121.223 -0.553 0.000 2.272 201 L HA 0.515 4.857 4.340 0.002 0.000 0.289 201 L C 0.352 177.113 176.870 -0.181 0.000 1.032 201 L CA -0.125 54.447 54.840 -0.446 0.000 0.810 201 L CB 1.141 42.811 42.059 -0.648 0.000 1.205 201 L HN 0.494 nan 8.230 nan 0.000 0.422 202 R N 2.928 123.478 120.500 0.083 0.000 2.439 202 R HA 0.472 4.814 4.340 0.002 0.000 0.310 202 R C -1.377 175.100 176.300 0.296 0.000 0.955 202 R CA -0.456 55.725 56.100 0.136 0.000 0.853 202 R CB 1.342 31.543 30.300 -0.165 0.000 1.171 202 R HN 0.687 nan 8.270 nan 0.000 0.449 203 c N 6.345 125.146 118.600 0.335 0.000 2.285 203 c HA 0.506 5.077 4.570 0.002 0.000 0.335 203 c C -0.896 173.178 174.090 -0.028 0.000 1.267 203 c CA -0.554 55.854 56.329 0.132 0.000 1.762 203 c CB -0.554 41.883 42.510 -0.121 0.000 2.365 203 c HN 0.852 nan 8.230 nan 0.000 0.527 204 W N 4.115 125.374 121.300 -0.068 0.000 2.520 204 W HA 0.610 5.272 4.660 0.002 0.000 0.323 204 W C -0.042 176.490 176.519 0.021 0.000 1.062 204 W CA -0.403 56.921 57.345 -0.035 0.000 1.215 204 W CB 1.357 30.584 29.460 -0.387 0.000 1.340 204 W HN 0.864 nan 8.180 nan 0.000 0.516 205 A N 4.575 127.617 122.820 0.370 0.000 2.319 205 A HA 0.844 5.166 4.320 0.002 0.000 0.310 205 A C -1.350 176.594 177.584 0.602 0.000 1.152 205 A CA -0.581 51.655 52.037 0.331 0.000 0.783 205 A CB 0.547 19.566 19.000 0.031 0.000 1.184 205 A HN 0.693 nan 8.150 nan 0.000 0.474 206 L N 1.282 122.810 121.223 0.507 0.000 2.341 206 L HA 0.617 4.958 4.340 0.002 0.000 0.267 206 L C 0.951 178.013 176.870 0.321 0.000 1.009 206 L CA -0.765 54.325 54.840 0.417 0.000 0.819 206 L CB 1.979 44.229 42.059 0.318 0.000 1.323 206 L HN 0.927 nan 8.230 nan 0.000 0.425 207 S N 1.543 117.322 115.700 0.131 0.000 3.749 207 S HA -0.204 4.268 4.470 0.002 0.000 0.348 207 S C -0.376 174.305 174.600 0.136 0.000 1.045 207 S CA 0.599 58.841 58.200 0.069 0.000 1.051 207 S CB -1.249 62.006 63.200 0.092 0.000 0.898 207 S HN 0.493 nan 8.310 nan 0.000 0.472 208 F N -0.190 119.834 119.950 0.123 0.000 2.470 208 F HA 0.835 5.364 4.527 0.002 0.000 0.329 208 F C -0.597 175.400 175.800 0.329 0.000 1.072 208 F CA -1.418 56.620 58.000 0.064 0.000 0.989 208 F CB 0.704 39.540 39.000 -0.273 0.000 1.193 208 F HN 0.142 nan 8.300 nan 0.000 0.481 209 Y N 3.528 124.069 120.300 0.402 0.000 2.441 209 Y HA 0.509 5.060 4.550 0.002 0.000 0.334 209 Y C -2.871 173.337 175.900 0.513 0.000 1.061 209 Y CA -2.332 56.044 58.100 0.459 0.000 1.032 209 Y CB 2.456 41.098 38.460 0.303 0.000 1.266 209 Y HN 0.503 nan 8.280 nan 0.000 0.441 210 P HA 0.242 nan 4.420 nan 0.000 0.307 210 P C -0.204 177.126 177.300 0.050 0.000 1.306 210 P CA 0.270 63.020 63.100 -0.582 0.000 0.742 210 P CB 0.989 32.332 31.700 -0.595 0.000 1.349 211 A N -1.252 121.379 122.820 -0.316 0.000 2.016 211 A HA -0.062 4.259 4.320 0.002 0.000 0.217 211 A C 1.142 178.719 177.584 -0.012 0.000 1.162 211 A CA 0.894 52.672 52.037 -0.431 0.000 0.662 211 A CB -1.065 17.212 19.000 -1.205 0.000 0.812 211 A HN 0.563 nan 8.150 nan 0.000 0.450 212 E N 0.014 120.159 120.200 -0.091 0.000 2.417 212 E HA 0.406 4.758 4.350 0.002 0.000 0.261 212 E C -0.614 175.963 176.600 -0.038 0.000 1.000 212 E CA 0.466 56.811 56.400 -0.091 0.000 0.919 212 E CB 0.029 29.637 29.700 -0.154 0.000 0.955 212 E HN 0.395 nan 8.360 nan 0.000 0.455 213 I N 3.060 123.596 120.570 -0.057 0.000 2.828 213 I HA 0.251 4.422 4.170 0.002 0.000 0.295 213 I C -1.423 174.629 176.117 -0.108 0.000 1.459 213 I CA -0.291 60.947 61.300 -0.103 0.000 1.015 213 I CB 2.166 39.960 38.000 -0.344 0.000 1.345 213 I HN 0.459 nan 8.210 nan 0.000 0.449 214 T N 7.147 121.639 114.554 -0.104 0.000 2.792 214 T HA 0.583 4.934 4.350 0.002 0.000 0.280 214 T C -0.711 173.938 174.700 -0.086 0.000 0.990 214 T CA -0.436 61.614 62.100 -0.082 0.000 0.960 214 T CB 1.106 69.936 68.868 -0.064 0.000 0.939 214 T HN 0.261 nan 8.240 nan 0.000 0.439 215 L N 4.134 125.309 121.223 -0.079 0.000 2.333 215 L HA 0.710 5.052 4.340 0.002 0.000 0.280 215 L C 0.296 177.137 176.870 -0.049 0.000 1.004 215 L CA -0.818 53.971 54.840 -0.086 0.000 0.820 215 L CB 1.818 43.824 42.059 -0.089 0.000 1.247 215 L HN 0.762 nan 8.230 nan 0.000 0.416 216 T N -2.219 112.301 114.554 -0.057 0.000 2.903 216 T HA 0.560 4.912 4.350 0.002 0.000 0.299 216 T C -1.309 173.398 174.700 0.012 0.000 1.093 216 T CA -0.771 61.344 62.100 0.025 0.000 1.002 216 T CB 1.699 70.590 68.868 0.037 0.000 1.127 216 T HN 0.388 nan 8.240 nan 0.000 0.488 217 W N 0.875 122.257 121.300 0.137 0.000 2.573 217 W HA 0.597 5.259 4.660 0.002 0.000 0.326 217 W C 0.072 176.695 176.519 0.174 0.000 1.049 217 W CA -0.538 56.920 57.345 0.189 0.000 1.220 217 W CB 1.977 31.552 29.460 0.192 0.000 1.373 217 W HN 0.654 nan 8.180 nan 0.000 0.507 218 Q N 2.243 122.340 119.800 0.495 0.000 2.387 218 Q HA 0.527 4.868 4.340 0.002 0.000 0.273 218 Q C -0.759 175.342 176.000 0.168 0.000 1.089 218 Q CA -1.354 54.612 55.803 0.272 0.000 0.824 218 Q CB 2.971 31.834 28.738 0.210 0.000 1.367 218 Q HN 0.372 nan 8.270 nan 0.000 0.443 219 R N 1.729 122.193 120.500 -0.061 0.000 2.412 219 R HA 0.163 4.505 4.340 0.002 0.000 0.304 219 R C -1.193 175.009 176.300 -0.163 0.000 1.066 219 R CA -0.029 55.864 56.100 -0.345 0.000 0.923 219 R CB 0.339 30.259 30.300 -0.633 0.000 1.156 219 R HN 0.676 nan 8.270 nan 0.000 0.513 220 D N 3.197 123.547 120.400 -0.082 0.000 3.017 220 D HA -0.155 4.487 4.640 0.002 0.000 0.220 220 D C 0.758 177.057 176.300 -0.002 0.000 1.141 220 D CA 1.976 55.959 54.000 -0.028 0.000 0.848 220 D CB -1.098 39.675 40.800 -0.045 0.000 1.102 220 D HN 1.011 nan 8.370 nan 0.000 0.427 221 G N -0.732 108.082 108.800 0.023 0.000 2.258 221 G HA2 -0.309 3.652 3.960 0.002 0.000 0.233 221 G HA3 -0.309 3.652 3.960 0.002 0.000 0.233 221 G C 0.037 174.933 174.900 -0.008 0.000 1.006 221 G CA 0.200 45.310 45.100 0.015 0.000 0.620 221 G HN 0.440 nan 8.290 nan 0.000 0.511 222 E N 1.940 122.134 120.200 -0.010 0.000 2.194 222 E HA 0.355 4.707 4.350 0.002 0.000 0.284 222 E C -0.890 175.716 176.600 0.010 0.000 1.035 222 E CA -0.651 55.742 56.400 -0.011 0.000 0.836 222 E CB 0.776 30.464 29.700 -0.019 0.000 1.070 222 E HN 0.243 nan 8.360 nan 0.000 0.401 223 D N 3.168 123.575 120.400 0.011 0.000 2.417 223 D HA -0.023 4.618 4.640 0.002 0.000 0.250 223 D C 0.219 176.557 176.300 0.064 0.000 1.166 223 D CA 0.330 54.356 54.000 0.043 0.000 0.881 223 D CB 0.696 41.505 40.800 0.016 0.000 1.164 223 D HN 0.222 nan 8.370 nan 0.000 0.467 224 Q N 1.575 121.448 119.800 0.121 0.000 2.579 224 Q HA 0.046 4.387 4.340 0.002 0.000 0.344 224 Q C 1.351 177.420 176.000 0.115 0.000 0.997 224 Q CA -0.083 55.792 55.803 0.121 0.000 0.991 224 Q CB -0.059 28.790 28.738 0.184 0.000 1.279 224 Q HN 0.575 nan 8.270 nan 0.000 0.420 225 T N -2.772 111.831 114.554 0.081 0.000 2.746 225 T HA -0.213 4.138 4.350 0.002 0.000 0.267 225 T C 1.583 176.313 174.700 0.051 0.000 1.039 225 T CA 1.091 63.231 62.100 0.067 0.000 1.142 225 T CB 0.072 68.964 68.868 0.040 0.000 0.866 225 T HN 0.325 nan 8.240 nan 0.000 0.444 226 Q N 0.763 120.586 119.800 0.038 0.000 2.291 226 Q HA -0.067 4.274 4.340 0.002 0.000 0.206 226 Q C 1.285 177.302 176.000 0.028 0.000 0.976 226 Q CA 1.248 57.067 55.803 0.026 0.000 0.875 226 Q CB -0.025 28.725 28.738 0.020 0.000 0.927 226 Q HN 0.634 nan 8.270 nan 0.000 0.450 227 D N -0.204 120.220 120.400 0.040 0.000 2.395 227 D HA 0.063 4.705 4.640 0.002 0.000 0.213 227 D C -0.294 176.024 176.300 0.030 0.000 1.110 227 D CA 0.245 54.263 54.000 0.030 0.000 0.835 227 D CB 0.758 41.579 40.800 0.035 0.000 0.965 227 D HN -0.005 nan 8.370 nan 0.000 0.505 228 T N 1.219 115.810 114.554 0.063 0.000 2.743 228 T HA 0.132 4.484 4.350 0.002 0.000 0.293 228 T C 0.116 174.859 174.700 0.071 0.000 0.945 228 T CA -0.318 61.839 62.100 0.095 0.000 1.030 228 T CB 2.023 71.001 68.868 0.184 0.000 0.912 228 T HN -0.023 nan 8.240 nan 0.000 0.483 229 E N 3.270 123.519 120.200 0.082 0.000 2.194 229 E HA 0.391 4.742 4.350 0.002 0.000 0.284 229 E C -1.186 175.423 176.600 0.016 0.000 1.035 229 E CA -0.686 55.752 56.400 0.063 0.000 0.836 229 E CB 0.516 30.289 29.700 0.122 0.000 1.070 229 E HN 0.303 nan 8.360 nan 0.000 0.401 230 L N 6.095 127.250 121.223 -0.114 0.000 2.362 230 L HA 0.361 4.702 4.340 0.002 0.000 0.275 230 L C -1.007 175.629 176.870 -0.390 0.000 0.998 230 L CA -0.882 53.821 54.840 -0.228 0.000 0.820 230 L CB 1.755 43.747 42.059 -0.111 0.000 1.270 230 L HN 0.400 nan 8.230 nan 0.000 0.415 231 V N 1.147 120.661 119.914 -0.667 0.000 2.743 231 V HA 0.553 4.675 4.120 0.002 0.000 0.301 231 V C 0.289 176.178 176.094 -0.343 0.000 1.057 231 V CA -0.880 61.058 62.300 -0.603 0.000 1.006 231 V CB 1.146 32.385 31.823 -0.973 0.000 1.024 231 V HN 0.821 nan 8.190 nan 0.000 0.473 232 E N 1.473 121.542 120.200 -0.219 0.000 2.413 232 E HA 0.125 4.476 4.350 0.002 0.000 0.263 232 E C 0.046 176.590 176.600 -0.092 0.000 1.015 232 E CA 0.060 56.383 56.400 -0.128 0.000 0.916 232 E CB 0.496 30.145 29.700 -0.085 0.000 0.947 232 E HN 0.846 nan 8.360 nan 0.000 0.440 233 T N 4.283 118.813 114.554 -0.039 0.000 2.908 233 T HA 0.044 4.396 4.350 0.002 0.000 0.301 233 T C 0.251 174.999 174.700 0.079 0.000 1.019 233 T CA 0.281 62.410 62.100 0.047 0.000 1.152 233 T CB 0.048 68.946 68.868 0.050 0.000 0.966 233 T HN 0.399 nan 8.240 nan 0.000 0.540 234 R N 2.553 123.147 120.500 0.158 0.000 2.750 234 R HA 0.586 4.927 4.340 0.002 0.000 0.281 234 R C -3.394 173.061 176.300 0.257 0.000 0.972 234 R CA -2.635 53.568 56.100 0.170 0.000 0.912 234 R CB 1.041 31.400 30.300 0.098 0.000 1.187 234 R HN 0.239 nan 8.270 nan 0.000 0.464 235 P HA 0.097 nan 4.420 nan 0.000 0.276 235 P C -0.054 177.178 177.300 -0.113 0.000 1.230 235 P CA -0.071 62.975 63.100 -0.089 0.000 0.776 235 P CB 1.376 33.046 31.700 -0.051 0.000 0.888 236 A N 3.179 125.863 122.820 -0.225 0.000 2.016 236 A HA 0.314 4.635 4.320 0.002 0.000 0.217 236 A C 1.678 179.198 177.584 -0.106 0.000 1.162 236 A CA 1.490 53.454 52.037 -0.121 0.000 0.662 236 A CB -1.142 17.782 19.000 -0.127 0.000 0.812 236 A HN 0.671 nan 8.150 nan 0.000 0.450 237 G N -0.208 108.500 108.800 -0.153 0.000 2.253 237 G HA2 -0.217 3.744 3.960 0.002 0.000 0.209 237 G HA3 -0.217 3.744 3.960 0.002 0.000 0.209 237 G C 0.243 175.078 174.900 -0.108 0.000 0.997 237 G CA 0.672 45.709 45.100 -0.106 0.000 0.640 237 G HN 0.781 nan 8.290 nan 0.000 0.496 238 D N -0.095 120.227 120.400 -0.131 0.000 2.501 238 D HA 0.457 5.098 4.640 0.002 0.000 0.226 238 D C 1.574 177.797 176.300 -0.129 0.000 1.198 238 D CA 0.272 54.209 54.000 -0.105 0.000 0.830 238 D CB -0.207 40.546 40.800 -0.078 0.000 1.014 238 D HN 1.550 nan 8.370 nan 0.000 0.496 239 G N 0.130 108.817 108.800 -0.189 0.000 2.159 239 G HA2 -0.260 3.701 3.960 0.002 0.000 0.256 239 G HA3 -0.260 3.701 3.960 0.002 0.000 0.256 239 G C 0.461 175.214 174.900 -0.245 0.000 0.977 239 G CA 0.610 45.595 45.100 -0.191 0.000 0.652 239 G HN 0.836 nan 8.290 nan 0.000 0.531 240 T N -2.187 112.161 114.554 -0.342 0.000 2.919 240 T HA 0.854 5.205 4.350 0.002 0.000 0.282 240 T C -0.169 174.076 174.700 -0.758 0.000 1.020 240 T CA -0.854 61.060 62.100 -0.310 0.000 0.994 240 T CB 2.319 71.112 68.868 -0.124 0.000 1.180 240 T HN 0.455 nan 8.240 nan 0.000 0.566 241 F N -0.493 119.199 119.950 -0.430 0.000 2.664 241 F HA 0.685 5.214 4.527 0.003 0.000 0.329 241 F C 0.094 175.385 175.800 -0.848 0.000 1.090 241 F CA -0.996 56.627 58.000 -0.628 0.000 0.978 241 F CB 2.343 40.916 39.000 -0.711 0.000 1.378 241 F HN 0.630 nan 8.300 nan 0.000 0.495 242 Q N 0.491 120.186 119.800 -0.176 0.000 2.511 242 Q HA 0.641 4.982 4.340 0.002 0.000 0.289 242 Q C -1.638 174.594 176.000 0.386 0.000 1.021 242 Q CA -1.359 54.566 55.803 0.203 0.000 0.785 242 Q CB 3.819 32.738 28.738 0.302 0.000 1.472 242 Q HN 0.501 nan 8.270 nan 0.000 0.411 243 K N 1.067 121.746 120.400 0.466 0.000 2.578 243 K HA 0.459 4.781 4.320 0.002 0.000 0.269 243 K C -2.025 174.629 176.600 0.090 0.000 0.941 243 K CA -0.592 55.805 56.287 0.183 0.000 0.847 243 K CB 1.855 34.481 32.500 0.210 0.000 1.397 243 K HN 0.765 nan 8.250 nan 0.000 0.422 244 W N 1.024 122.199 121.300 -0.207 0.000 3.083 244 W HA 0.822 5.484 4.660 0.002 0.000 0.333 244 W C -1.907 174.477 176.519 -0.225 0.000 1.217 244 W CA -1.073 56.028 57.345 -0.408 0.000 1.170 244 W CB 1.375 30.170 29.460 -1.109 0.000 1.437 244 W HN 0.671 nan 8.180 nan 0.000 0.557 245 A N 1.381 124.393 122.820 0.319 0.000 2.393 245 A HA 0.879 5.200 4.320 0.002 0.000 0.306 245 A C -1.350 176.616 177.584 0.637 0.000 1.050 245 A CA -0.538 51.725 52.037 0.378 0.000 0.724 245 A CB 1.341 20.496 19.000 0.259 0.000 1.248 245 A HN 1.285 nan 8.150 nan 0.000 0.424 246 A N 1.117 124.239 122.820 0.503 0.000 2.401 246 A HA 0.871 5.192 4.320 0.002 0.000 0.310 246 A C -0.409 177.110 177.584 -0.107 0.000 1.075 246 A CA -0.143 52.010 52.037 0.194 0.000 0.746 246 A CB 1.476 20.557 19.000 0.135 0.000 1.277 246 A HN 2.259 nan 8.150 nan 0.000 0.425 247 V N -0.770 118.852 119.914 -0.486 0.000 2.962 247 V HA 0.831 4.952 4.120 0.002 0.000 0.313 247 V C -0.685 175.116 176.094 -0.488 0.000 1.099 247 V CA -0.833 61.162 62.300 -0.509 0.000 0.971 247 V CB 1.423 32.777 31.823 -0.781 0.000 1.028 247 V HN 0.708 nan 8.190 nan 0.000 0.430 248 V N 3.619 123.330 119.914 -0.338 0.000 2.383 248 V HA 0.508 4.629 4.120 0.002 0.000 0.275 248 V C 0.041 175.927 176.094 -0.346 0.000 1.036 248 V CA -0.282 61.823 62.300 -0.324 0.000 0.889 248 V CB 1.354 33.055 31.823 -0.204 0.000 0.985 248 V HN 0.766 nan 8.190 nan 0.000 0.459 249 V N 7.830 127.482 119.914 -0.436 0.000 2.459 249 V HA 0.407 4.528 4.120 0.002 0.000 0.295 249 V C -2.333 173.643 176.094 -0.197 0.000 1.029 249 V CA -2.211 59.833 62.300 -0.427 0.000 0.874 249 V CB 2.094 33.509 31.823 -0.680 0.000 0.985 249 V HN 0.717 nan 8.190 nan 0.000 0.438 250 P HA 0.129 nan 4.420 nan 0.000 0.268 250 P C -0.188 177.110 177.300 -0.003 0.000 1.204 250 P CA 0.101 63.199 63.100 -0.003 0.000 0.768 250 P CB 0.411 32.146 31.700 0.058 0.000 0.842 251 S N 2.330 118.030 115.700 -0.000 0.000 2.544 251 S HA 0.311 4.782 4.470 0.002 0.000 0.290 251 S C 1.541 176.172 174.600 0.051 0.000 1.276 251 S CA 1.321 59.535 58.200 0.023 0.000 1.075 251 S CB -0.686 62.532 63.200 0.030 0.000 0.849 251 S HN 0.882 nan 8.310 nan 0.000 0.494 252 G N 3.113 111.950 108.800 0.062 0.000 2.213 252 G HA2 -0.204 3.758 3.960 0.002 0.000 0.226 252 G HA3 -0.204 3.758 3.960 0.002 0.000 0.226 252 G C 0.415 175.374 174.900 0.098 0.000 0.992 252 G CA 0.120 45.264 45.100 0.074 0.000 0.632 252 G HN 0.631 nan 8.290 nan 0.000 0.511 253 Q N -0.361 119.507 119.800 0.113 0.000 2.194 253 Q HA 0.267 4.608 4.340 0.002 0.000 0.214 253 Q C 1.751 177.908 176.000 0.263 0.000 0.838 253 Q CA 0.192 56.104 55.803 0.181 0.000 0.972 253 Q CB 0.362 29.233 28.738 0.221 0.000 1.131 253 Q HN 0.541 nan 8.270 nan 0.000 0.498 254 E N 1.496 121.802 120.200 0.177 0.000 2.147 254 E HA -0.279 4.072 4.350 0.002 0.000 0.199 254 E C 1.754 178.566 176.600 0.353 0.000 1.005 254 E CA 1.753 58.272 56.400 0.198 0.000 0.810 254 E CB -0.066 29.739 29.700 0.175 0.000 0.736 254 E HN 0.461 nan 8.360 nan 0.000 0.460 255 Q N 0.197 120.173 119.800 0.292 0.000 2.437 255 Q HA -0.074 4.268 4.340 0.002 0.000 0.210 255 Q C 1.522 177.665 176.000 0.239 0.000 0.972 255 Q CA 0.918 56.873 55.803 0.253 0.000 0.903 255 Q CB -0.052 28.790 28.738 0.173 0.000 0.967 255 Q HN 0.177 nan 8.270 nan 0.000 0.486 256 R N -0.561 120.100 120.500 0.269 0.000 2.299 256 R HA 0.116 4.458 4.340 0.002 0.000 0.197 256 R C -0.297 176.047 176.300 0.073 0.000 0.971 256 R CA 0.214 56.386 56.100 0.121 0.000 1.030 256 R CB 0.267 30.570 30.300 0.006 0.000 0.932 256 R HN 0.260 nan 8.270 nan 0.000 0.477 257 Y N 0.307 120.735 120.300 0.213 0.000 2.387 257 Y HA 0.242 4.793 4.550 0.002 0.000 0.336 257 Y C 0.525 176.682 175.900 0.429 0.000 1.067 257 Y CA -0.708 57.599 58.100 0.345 0.000 1.114 257 Y CB 1.980 40.623 38.460 0.305 0.000 1.208 257 Y HN -0.125 nan 8.280 nan 0.000 0.458 258 T N -0.868 114.008 114.554 0.537 0.000 2.893 258 T HA 0.472 4.823 4.350 0.002 0.000 0.293 258 T C -1.095 173.526 174.700 -0.133 0.000 1.027 258 T CA -0.860 61.342 62.100 0.170 0.000 0.988 258 T CB 1.185 70.070 68.868 0.027 0.000 1.043 258 T HN 0.772 nan 8.240 nan 0.000 0.461 259 c N 2.956 121.159 118.600 -0.661 0.000 2.355 259 c HA 0.742 5.313 4.570 0.002 0.000 0.332 259 c C -0.791 172.898 174.090 -0.668 0.000 1.255 259 c CA -0.268 55.499 56.329 -0.936 0.000 1.792 259 c CB -0.823 40.928 42.510 -1.265 0.000 2.300 259 c HN 1.050 nan 8.230 nan 0.000 0.515 260 H N 2.811 121.705 119.070 -0.294 0.000 2.539 260 H HA 0.573 5.130 4.556 0.002 0.000 0.332 260 H C -0.565 174.670 175.328 -0.155 0.000 1.031 260 H CA -0.328 55.621 56.048 -0.164 0.000 1.206 260 H CB 1.595 31.295 29.762 -0.103 0.000 1.446 260 H HN 0.492 nan 8.280 nan 0.000 0.496 261 V N 4.438 124.323 119.914 -0.048 0.000 2.409 261 V HA 0.280 4.401 4.120 0.002 0.000 0.291 261 V C -0.491 175.584 176.094 -0.031 0.000 1.020 261 V CA -0.740 61.519 62.300 -0.069 0.000 0.848 261 V CB 1.358 33.123 31.823 -0.096 0.000 0.990 261 V HN 0.779 nan 8.190 nan 0.000 0.430 262 Q N 4.393 124.171 119.800 -0.037 0.000 2.331 262 Q HA 0.601 4.942 4.340 0.002 0.000 0.267 262 Q C -0.921 175.075 176.000 -0.007 0.000 1.006 262 Q CA -0.530 55.261 55.803 -0.021 0.000 0.818 262 Q CB 2.439 31.156 28.738 -0.035 0.000 1.276 262 Q HN 0.790 nan 8.270 nan 0.000 0.450 263 H N 1.461 120.471 119.070 -0.099 0.000 3.038 263 H HA 0.052 4.610 4.556 0.003 0.000 0.362 263 H C -0.047 175.251 175.328 -0.049 0.000 1.167 263 H CA -0.260 55.724 56.048 -0.107 0.000 1.197 263 H CB 2.061 31.730 29.762 -0.155 0.000 1.840 263 H HN 0.929 nan 8.280 nan 0.000 0.540 264 E N 2.471 122.349 120.200 -0.538 0.000 2.233 264 E HA -0.123 4.228 4.350 0.002 0.000 0.199 264 E C 1.120 177.701 176.600 -0.031 0.000 1.004 264 E CA 1.447 57.687 56.400 -0.267 0.000 0.819 264 E CB -0.200 29.309 29.700 -0.319 0.000 0.738 264 E HN 0.749 nan 8.360 nan 0.000 0.478 265 G N 0.439 109.368 108.800 0.216 0.000 3.181 265 G HA2 0.179 4.141 3.960 0.002 0.000 0.219 265 G HA3 0.179 4.141 3.960 0.002 0.000 0.219 265 G C 0.146 175.164 174.900 0.196 0.000 1.182 265 G CA -0.286 44.988 45.100 0.290 0.000 0.791 265 G HN 0.043 nan 8.290 nan 0.000 0.537 266 L N 0.874 122.182 121.223 0.142 0.000 2.333 266 L HA 0.341 4.682 4.340 0.002 0.000 0.280 266 L C -1.221 175.680 176.870 0.052 0.000 1.004 266 L CA -2.035 52.859 54.840 0.089 0.000 0.820 266 L CB 2.757 44.860 42.059 0.073 0.000 1.247 266 L HN -0.122 nan 8.230 nan 0.000 0.416 267 P HA -0.071 nan 4.420 nan 0.000 0.231 267 P C -0.536 176.776 177.300 0.020 0.000 1.158 267 P CA 0.911 64.028 63.100 0.029 0.000 0.763 267 P CB 0.317 32.034 31.700 0.028 0.000 0.805 268 K N -1.679 118.733 120.400 0.021 0.000 2.740 268 K HA 0.263 4.584 4.320 0.002 0.000 0.279 268 K C -2.927 173.684 176.600 0.018 0.000 1.038 268 K CA -1.526 54.770 56.287 0.016 0.000 0.887 268 K CB 0.468 32.977 32.500 0.014 0.000 1.411 268 K HN -0.307 nan 8.250 nan 0.000 0.381 269 P HA -0.108 nan 4.420 nan 0.000 0.272 269 P C -0.937 176.375 177.300 0.020 0.000 1.194 269 P CA 0.317 63.433 63.100 0.027 0.000 0.777 269 P CB 0.443 32.173 31.700 0.049 0.000 0.814 270 L N 1.719 122.944 121.223 0.003 0.000 2.377 270 L HA 0.217 4.559 4.340 0.002 0.000 0.270 270 L C -0.010 176.794 176.870 -0.110 0.000 0.991 270 L CA -0.273 54.546 54.840 -0.035 0.000 0.851 270 L CB 1.397 43.435 42.059 -0.035 0.000 1.218 270 L HN 0.259 nan 8.230 nan 0.000 0.420 271 T N 4.655 119.130 114.554 -0.131 0.000 2.749 271 T HA 0.487 4.838 4.350 0.002 0.000 0.295 271 T C -0.226 174.339 174.700 -0.224 0.000 0.936 271 T CA -0.196 61.722 62.100 -0.303 0.000 1.060 271 T CB 0.745 69.494 68.868 -0.198 0.000 0.904 271 T HN 0.143 nan 8.240 nan 0.000 0.500 272 L N 4.298 125.348 121.223 -0.289 0.000 2.322 272 L HA 0.582 4.924 4.340 0.002 0.000 0.281 272 L C 0.402 177.231 176.870 -0.068 0.000 1.014 272 L CA -0.297 54.454 54.840 -0.149 0.000 0.815 272 L CB 1.483 43.455 42.059 -0.146 0.000 1.247 272 L HN 0.415 nan 8.230 nan 0.000 0.421 273 R N 2.162 122.689 120.500 0.044 0.000 2.575 273 R HA 0.220 4.561 4.340 0.002 0.000 0.293 273 R C -1.347 175.081 176.300 0.213 0.000 0.983 273 R CA -0.680 55.518 56.100 0.164 0.000 0.887 273 R CB 2.073 32.442 30.300 0.115 0.000 1.184 273 R HN 0.643 nan 8.270 nan 0.000 0.445 274 W N 5.067 126.475 121.300 0.180 0.000 2.666 274 W HA 0.100 4.761 4.660 0.002 0.000 0.365 274 W C -0.775 175.797 176.519 0.088 0.000 1.224 274 W CA 0.718 58.150 57.345 0.145 0.000 1.515 274 W CB 0.440 30.011 29.460 0.185 0.000 1.562 274 W HN 0.625 nan 8.180 nan 0.000 0.455 275 E N 0.000 120.031 120.200 -0.282 0.000 2.725 275 E HA 0.000 4.351 4.350 0.002 0.000 0.291 275 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 275 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440