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 2v2w_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 TLRWEP 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 4.015 3.960 0.092 0.000 0.244 1 G C 0.000 174.839 174.900 -0.102 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 0.125 115.693 115.700 -0.220 0.000 2.603 2 S HA 0.694 5.219 4.470 0.092 0.000 0.268 2 S C -0.547 173.728 174.600 -0.541 0.000 1.317 2 S CA -0.315 57.755 58.200 -0.215 0.000 1.012 2 S CB 0.545 63.674 63.200 -0.119 0.000 0.926 2 S HN 0.535 nan 8.310 nan 0.000 0.539 3 H N -0.139 118.898 119.070 -0.055 0.000 3.008 3 H HA 0.580 5.189 4.556 0.088 0.000 0.354 3 H C -0.801 174.495 175.328 -0.054 0.000 1.252 3 H CA -0.677 55.323 56.048 -0.080 0.000 1.117 3 H CB 1.894 31.541 29.762 -0.192 0.000 1.857 3 H HN 0.704 nan 8.280 nan 0.000 0.547 4 S N 0.909 116.680 115.700 0.118 0.000 2.564 4 S HA 0.631 5.156 4.470 0.092 0.000 0.274 4 S C -0.692 173.982 174.600 0.123 0.000 1.124 4 S CA -0.947 57.312 58.200 0.098 0.000 0.869 4 S CB 2.786 66.025 63.200 0.065 0.000 1.105 4 S HN 0.602 nan 8.310 nan 0.000 0.472 5 M N 2.363 122.049 119.600 0.143 0.000 2.326 5 M HA 0.630 5.165 4.480 0.092 0.000 0.306 5 M C -1.555 174.825 176.300 0.132 0.000 1.054 5 M CA -0.380 55.026 55.300 0.176 0.000 0.922 5 M CB 1.507 34.252 32.600 0.242 0.000 1.632 5 M HN 0.784 nan 8.290 nan 0.000 0.436 6 R N 3.663 124.183 120.500 0.035 0.000 2.604 6 R HA 0.426 4.821 4.340 0.092 0.000 0.281 6 R C -2.145 173.903 176.300 -0.420 0.000 1.020 6 R CA -0.591 55.396 56.100 -0.189 0.000 0.899 6 R CB 2.016 32.142 30.300 -0.290 0.000 1.205 6 R HN 0.707 nan 8.270 nan 0.000 0.450 7 Y N 1.583 121.602 120.300 -0.469 0.000 2.377 7 Y HA 0.513 5.121 4.550 0.097 0.000 0.339 7 Y C -0.242 175.026 175.900 -1.053 0.000 1.011 7 Y CA -0.547 57.154 58.100 -0.665 0.000 1.093 7 Y CB 1.548 39.594 38.460 -0.690 0.000 1.201 7 Y HN 0.373 nan 8.280 nan 0.000 0.455 8 F N 3.319 122.932 119.950 -0.563 0.000 2.507 8 F HA 0.608 5.238 4.527 0.171 0.000 0.325 8 F C -1.169 174.191 175.800 -0.733 0.000 1.116 8 F CA -1.083 56.662 58.000 -0.425 0.000 0.930 8 F CB 1.210 40.099 39.000 -0.186 0.000 1.146 8 F HN 0.200 nan 8.300 nan 0.000 0.447 9 F N 0.587 120.585 119.950 0.079 0.000 2.529 9 F HA 0.628 5.220 4.527 0.108 0.000 0.320 9 F C -0.194 175.580 175.800 -0.043 0.000 1.118 9 F CA -0.886 57.051 58.000 -0.105 0.000 0.915 9 F CB 2.347 41.308 39.000 -0.065 0.000 1.161 9 F HN 0.224 nan 8.300 nan 0.000 0.445 10 T N 1.244 115.783 114.554 -0.025 0.000 2.812 10 T HA 0.492 4.897 4.350 0.092 0.000 0.282 10 T C -0.850 173.906 174.700 0.093 0.000 0.990 10 T CA -0.833 61.301 62.100 0.056 0.000 0.960 10 T CB 1.620 70.489 68.868 0.001 0.000 0.948 10 T HN 0.562 nan 8.240 nan 0.000 0.438 11 S N 2.631 118.493 115.700 0.270 0.000 2.561 11 S HA 0.708 5.233 4.470 0.092 0.000 0.303 11 S C -1.066 173.678 174.600 0.239 0.000 1.110 11 S CA -0.541 57.879 58.200 0.367 0.000 1.034 11 S CB 0.677 64.227 63.200 0.585 0.000 1.010 11 S HN 0.477 nan 8.310 nan 0.000 0.482 12 V N 4.840 124.869 119.914 0.192 0.000 2.482 12 V HA 0.472 4.647 4.120 0.092 0.000 0.295 12 V C 0.231 176.405 176.094 0.133 0.000 1.026 12 V CA -0.877 61.506 62.300 0.137 0.000 0.856 12 V CB 1.518 33.390 31.823 0.082 0.000 1.001 12 V HN 1.024 nan 8.190 nan 0.000 0.424 13 S N 5.013 120.800 115.700 0.144 0.000 2.562 13 S HA 0.444 4.969 4.470 0.092 0.000 0.281 13 S C 0.099 174.752 174.600 0.089 0.000 1.333 13 S CA -0.518 57.758 58.200 0.128 0.000 1.052 13 S CB 0.562 63.859 63.200 0.163 0.000 0.884 13 S HN 0.722 nan 8.310 nan 0.000 0.506 14 R N 1.735 122.280 120.500 0.074 0.000 2.651 14 R HA 0.292 4.687 4.340 0.092 0.000 0.282 14 R C -2.967 173.361 176.300 0.047 0.000 1.565 14 R CA -1.674 54.456 56.100 0.051 0.000 1.661 14 R CB 0.601 30.927 30.300 0.044 0.000 1.189 14 R HN 0.468 nan 8.270 nan 0.000 0.621 15 P HA -0.066 nan 4.420 nan 0.000 0.260 15 P C 0.887 178.207 177.300 0.033 0.000 1.172 15 P CA 1.225 64.353 63.100 0.047 0.000 0.760 15 P CB 0.663 32.395 31.700 0.054 0.000 0.773 16 G N 2.180 110.998 108.800 0.030 0.000 2.189 16 G HA2 -0.351 3.664 3.960 0.092 0.000 0.267 16 G HA3 -0.351 3.664 3.960 0.092 0.000 0.267 16 G C 0.787 175.699 174.900 0.020 0.000 0.975 16 G CA 0.401 45.515 45.100 0.023 0.000 0.644 16 G HN 0.845 nan 8.290 nan 0.000 0.537 17 R N -0.289 120.225 120.500 0.023 0.000 2.629 17 R HA 0.750 5.145 4.340 0.092 0.000 0.386 17 R C 2.019 178.333 176.300 0.024 0.000 1.071 17 R CA 1.306 57.418 56.100 0.020 0.000 1.104 17 R CB -0.449 nan 30.300 nan 0.000 1.370 17 R HN 2.474 nan 8.270 nan 0.000 0.574 18 G N 0.082 108.898 108.800 0.026 0.000 2.545 18 G HA2 -0.166 3.849 3.960 0.092 0.000 0.216 18 G HA3 -0.166 3.849 3.960 0.092 0.000 0.216 18 G C -0.429 174.494 174.900 0.038 0.000 1.314 18 G CA -0.117 45.000 45.100 0.028 0.000 0.906 18 G HN 0.685 nan 8.290 nan 0.000 0.563 19 E N 2.150 122.375 120.200 0.042 0.000 2.418 19 E HA 0.455 4.860 4.350 0.092 0.000 0.261 19 E C -1.467 175.176 176.600 0.072 0.000 1.070 19 E CA -0.481 55.951 56.400 0.054 0.000 0.931 19 E CB 0.465 30.199 29.700 0.056 0.000 0.954 19 E HN 0.433 nan 8.360 nan 0.000 0.439 20 P HA 0.042 nan 4.420 nan 0.000 0.269 20 P C -0.744 176.643 177.300 0.145 0.000 1.215 20 P CA -0.198 62.972 63.100 0.117 0.000 0.780 20 P CB 0.572 32.356 31.700 0.140 0.000 0.898 21 R N 1.890 122.473 120.500 0.138 0.000 2.537 21 R HA 0.341 4.736 4.340 0.092 0.000 0.280 21 R C -1.118 175.335 176.300 0.254 0.000 1.058 21 R CA 0.224 56.410 56.100 0.144 0.000 1.057 21 R CB -0.633 29.716 30.300 0.082 0.000 0.973 21 R HN 0.441 nan 8.270 nan 0.000 0.438 22 F N 5.498 125.504 119.950 0.093 0.000 2.557 22 F HA 0.543 5.133 4.527 0.104 0.000 0.316 22 F C -1.343 174.544 175.800 0.145 0.000 1.141 22 F CA -0.919 57.163 58.000 0.137 0.000 0.922 22 F CB 1.138 40.249 39.000 0.185 0.000 1.194 22 F HN 0.395 nan 8.300 nan 0.000 0.443 23 I N 5.525 125.784 120.570 -0.519 0.000 2.499 23 I HA 0.683 4.908 4.170 0.092 0.000 0.288 23 I C -0.824 174.963 176.117 -0.551 0.000 1.048 23 I CA -0.857 60.220 61.300 -0.372 0.000 1.062 23 I CB 1.926 39.809 38.000 -0.196 0.000 1.238 23 I HN 0.749 nan 8.210 nan 0.000 0.426 24 A N 6.339 128.960 122.820 -0.331 0.000 2.342 24 A HA 0.910 5.285 4.320 0.092 0.000 0.323 24 A C -0.768 176.691 177.584 -0.209 0.000 1.125 24 A CA -0.565 51.279 52.037 -0.323 0.000 0.785 24 A CB 1.686 20.639 19.000 -0.079 0.000 1.221 24 A HN 0.605 nan 8.150 nan 0.000 0.463 25 V N -0.589 119.179 119.914 -0.243 0.000 2.925 25 V HA 0.989 5.164 4.120 0.092 0.000 0.311 25 V C -0.030 175.995 176.094 -0.116 0.000 1.104 25 V CA -0.095 62.114 62.300 -0.153 0.000 0.954 25 V CB 1.522 33.297 31.823 -0.080 0.000 1.022 25 V HN 1.531 nan 8.190 nan 0.000 0.427 26 G N 1.867 110.463 108.800 -0.340 0.000 2.495 26 G HA2 0.721 4.735 3.960 0.092 0.000 0.318 26 G HA3 0.721 4.735 3.960 0.092 0.000 0.318 26 G C -2.016 172.668 174.900 -0.359 0.000 1.257 26 G CA -0.667 44.102 45.100 -0.552 0.000 0.962 26 G HN 0.693 nan 8.290 nan 0.000 0.483 27 Y N 0.205 120.567 120.300 0.103 0.000 2.536 27 Y HA 0.575 5.141 4.550 0.028 0.000 0.347 27 Y C -0.051 176.090 175.900 0.403 0.000 1.000 27 Y CA -0.839 57.484 58.100 0.370 0.000 1.051 27 Y CB 2.885 41.523 38.460 0.298 0.000 1.259 27 Y HN 0.367 nan 8.280 nan 0.000 0.468 28 V N 3.760 123.971 119.914 0.494 0.000 2.409 28 V HA 0.301 4.476 4.120 0.092 0.000 0.291 28 V C -0.303 175.986 176.094 0.325 0.000 1.020 28 V CA -0.742 61.715 62.300 0.262 0.000 0.848 28 V CB 1.011 32.854 31.823 0.033 0.000 0.990 28 V HN 0.969 nan 8.190 nan 0.000 0.430 29 D N 3.293 123.850 120.400 0.262 0.000 3.452 29 D HA -0.231 4.464 4.640 0.092 0.000 0.164 29 D C 0.508 176.987 176.300 0.298 0.000 1.074 29 D CA 1.705 55.848 54.000 0.238 0.000 1.069 29 D CB -0.279 40.690 40.800 0.282 0.000 0.527 29 D HN 0.716 nan 8.370 nan 0.000 0.558 30 D N 0.507 121.114 120.400 0.345 0.000 2.336 30 D HA 0.127 4.822 4.640 0.092 0.000 0.228 30 D C -0.216 176.521 176.300 0.728 0.000 1.120 30 D CA 0.485 54.748 54.000 0.438 0.000 0.839 30 D CB 0.064 41.000 40.800 0.227 0.000 0.932 30 D HN 0.044 nan 8.370 nan 0.000 0.509 31 T N 0.963 115.922 114.554 0.675 0.000 2.772 31 T HA 0.162 4.567 4.350 0.092 0.000 0.288 31 T C 0.050 174.969 174.700 0.366 0.000 0.994 31 T CA -0.550 61.856 62.100 0.510 0.000 0.951 31 T CB 2.342 71.464 68.868 0.423 0.000 0.933 31 T HN -0.034 nan 8.240 nan 0.000 0.447 32 Q N 2.360 122.164 119.800 0.008 0.000 2.352 32 Q HA 0.274 4.669 4.340 0.092 0.000 0.260 32 Q C -0.110 175.829 176.000 -0.101 0.000 0.976 32 Q CA 0.004 55.506 55.803 -0.502 0.000 0.881 32 Q CB 0.343 28.696 28.738 -0.641 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.419 33 F N 1.924 121.679 119.950 -0.325 0.000 2.856 33 F HA 0.300 4.877 4.527 0.084 0.000 0.338 33 F C -0.587 175.064 175.800 -0.248 0.000 1.005 33 F CA -0.373 57.410 58.000 -0.362 0.000 1.155 33 F CB 0.280 38.966 39.000 -0.523 0.000 1.010 33 F HN 0.186 nan 8.300 nan 0.000 0.587 34 V N 0.662 120.125 119.914 -0.751 0.000 3.114 34 V HA 0.887 5.062 4.120 0.092 0.000 0.308 34 V C -0.921 175.000 176.094 -0.289 0.000 1.168 34 V CA -1.188 60.863 62.300 -0.416 0.000 1.015 34 V CB 1.944 33.530 31.823 -0.394 0.000 1.050 34 V HN 0.577 nan 8.190 nan 0.000 0.433 35 R N 1.753 122.180 120.500 -0.122 0.000 2.739 35 R HA 0.854 5.248 4.340 0.092 0.000 0.271 35 R C -2.003 174.339 176.300 0.069 0.000 1.010 35 R CA -0.644 55.410 56.100 -0.078 0.000 0.897 35 R CB 2.070 32.298 30.300 -0.119 0.000 1.236 35 R HN 0.898 nan 8.270 nan 0.000 0.466 36 F N 1.427 121.326 119.950 -0.086 0.000 2.561 36 F HA 0.462 5.042 4.527 0.088 0.000 0.313 36 F C -1.652 174.121 175.800 -0.045 0.000 1.126 36 F CA -0.712 57.271 58.000 -0.027 0.000 0.918 36 F CB 2.343 41.372 39.000 0.049 0.000 1.199 36 F HN 0.749 nan 8.300 nan 0.000 0.444 37 D N 2.815 122.788 120.400 -0.711 0.000 2.481 37 D HA 0.206 4.901 4.640 0.092 0.000 0.246 37 D C 0.671 176.521 176.300 -0.749 0.000 1.109 37 D CA -0.056 53.623 54.000 -0.536 0.000 0.845 37 D CB 2.051 42.673 40.800 -0.297 0.000 1.160 37 D HN 0.518 nan 8.370 nan 0.000 0.534 38 S N 2.692 118.164 115.700 -0.381 0.000 2.420 38 S HA -0.206 4.319 4.470 0.092 0.000 0.237 38 S C 0.993 175.517 174.600 -0.127 0.000 1.023 38 S CA 1.057 59.179 58.200 -0.129 0.000 0.991 38 S CB -0.021 63.291 63.200 0.186 0.000 0.792 38 S HN 0.450 nan 8.310 nan 0.000 0.488 39 D N 1.841 122.160 120.400 -0.134 0.000 2.354 39 D HA 0.443 5.138 4.640 0.092 0.000 0.209 39 D C 0.916 177.148 176.300 -0.114 0.000 1.015 39 D CA 0.666 54.613 54.000 -0.088 0.000 0.867 39 D CB -0.023 40.740 40.800 -0.061 0.000 0.933 39 D HN 0.612 nan 8.370 nan 0.000 0.520 40 A N 0.323 123.035 122.820 -0.180 0.000 2.346 40 A HA 0.545 4.920 4.320 0.092 0.000 0.252 40 A C 1.514 179.021 177.584 -0.128 0.000 1.089 40 A CA 0.330 52.271 52.037 -0.160 0.000 0.797 40 A CB 0.552 19.430 19.000 -0.203 0.000 1.047 40 A HN 0.123 nan 8.150 nan 0.000 0.494 41 A N 0.345 123.108 122.820 -0.095 0.000 1.929 41 A HA 0.002 4.377 4.320 0.092 0.000 0.216 41 A C 2.416 179.968 177.584 -0.053 0.000 1.176 41 A CA 2.093 54.091 52.037 -0.064 0.000 0.628 41 A CB -1.110 17.859 19.000 -0.053 0.000 0.816 41 A HN 1.660 nan 8.150 nan 0.000 0.444 42 S N -1.456 114.204 115.700 -0.066 0.000 2.399 42 S HA -0.194 4.330 4.470 0.092 0.000 0.231 42 S C 0.915 175.520 174.600 0.008 0.000 1.022 42 S CA 1.296 59.473 58.200 -0.038 0.000 0.983 42 S CB -0.365 62.803 63.200 -0.054 0.000 0.803 42 S HN 0.541 nan 8.310 nan 0.000 0.480 43 Q N 0.230 120.028 119.800 -0.004 0.000 2.481 43 Q HA -0.154 4.241 4.340 0.092 0.000 0.272 43 Q C -0.515 175.681 176.000 0.327 0.000 1.157 43 Q CA 1.056 56.947 55.803 0.148 0.000 0.935 43 Q CB -1.700 27.126 28.738 0.147 0.000 1.338 43 Q HN 0.760 nan 8.270 nan 0.000 0.494 44 R N -0.560 120.093 120.500 0.255 0.000 2.807 44 R HA 0.584 4.979 4.340 0.092 0.000 0.276 44 R C 0.081 176.608 176.300 0.377 0.000 0.979 44 R CA -1.244 55.024 56.100 0.280 0.000 0.928 44 R CB 0.989 31.364 30.300 0.125 0.000 1.191 44 R HN 0.075 nan 8.270 nan 0.000 0.471 45 M N 1.908 121.720 119.600 0.354 0.000 2.252 45 M HA 0.029 4.564 4.480 0.092 0.000 0.348 45 M C -0.731 175.703 176.300 0.223 0.000 1.334 45 M CA 1.296 56.794 55.300 0.330 0.000 1.071 45 M CB 0.318 33.092 32.600 0.289 0.000 1.763 45 M HN 0.400 nan 8.290 nan 0.000 0.452 46 E N 6.336 126.594 120.200 0.096 0.000 2.256 46 E HA 0.513 4.918 4.350 0.092 0.000 0.267 46 E C -2.551 173.961 176.600 -0.146 0.000 0.892 46 E CA -2.159 54.134 56.400 -0.177 0.000 0.775 46 E CB 1.367 30.971 29.700 -0.160 0.000 1.207 46 E HN 0.457 nan 8.360 nan 0.000 0.420 47 P HA 0.132 nan 4.420 nan 0.000 0.275 47 P C -0.277 176.929 177.300 -0.158 0.000 1.227 47 P CA -0.299 62.730 63.100 -0.118 0.000 0.781 47 P CB 0.876 32.450 31.700 -0.210 0.000 0.906 48 R N 0.765 121.167 120.500 -0.163 0.000 2.590 48 R HA 0.538 4.933 4.340 0.092 0.000 0.410 48 R C -0.068 176.116 176.300 -0.193 0.000 1.010 48 R CA -0.285 55.708 56.100 -0.178 0.000 1.155 48 R CB 0.770 30.958 30.300 -0.188 0.000 1.455 48 R HN 0.542 nan 8.270 nan 0.000 0.567 49 A N 1.294 123.943 122.820 -0.284 0.000 2.515 49 A HA 0.592 4.967 4.320 0.092 0.000 0.298 49 A C -2.143 175.191 177.584 -0.416 0.000 1.059 49 A CA -1.183 50.630 52.037 -0.374 0.000 0.698 49 A CB 1.958 20.595 19.000 -0.606 0.000 1.289 49 A HN -0.182 nan 8.150 nan 0.000 0.404 50 P HA -0.149 nan 4.420 nan 0.000 0.216 50 P C 1.443 178.714 177.300 -0.048 0.000 1.150 50 P CA 1.630 64.678 63.100 -0.086 0.000 0.837 50 P CB -0.198 31.517 31.700 0.026 0.000 0.786 51 W N -0.133 121.192 121.300 0.041 0.000 2.374 51 W HA -0.044 4.665 4.660 0.081 0.000 0.288 51 W C 1.569 178.125 176.519 0.063 0.000 1.218 51 W CA 0.025 57.393 57.345 0.038 0.000 1.245 51 W CB -1.701 27.765 29.460 0.010 0.000 1.126 51 W HN -0.137 nan 8.180 nan 0.000 0.545 52 I N 1.887 122.270 120.570 -0.311 0.000 2.928 52 I HA -0.113 4.112 4.170 0.092 0.000 0.266 52 I C 2.192 178.428 176.117 0.197 0.000 1.234 52 I CA 1.104 62.322 61.300 -0.138 0.000 1.483 52 I CB -0.433 37.320 38.000 -0.412 0.000 1.097 52 I HN -0.079 nan 8.210 nan 0.000 0.455 53 E N -0.045 120.239 120.200 0.140 0.000 2.265 53 E HA -0.267 4.138 4.350 0.092 0.000 0.196 53 E C 2.086 178.831 176.600 0.241 0.000 0.996 53 E CA 1.066 57.584 56.400 0.196 0.000 0.832 53 E CB -0.169 29.553 29.700 0.037 0.000 0.756 53 E HN 0.755 nan 8.360 nan 0.000 0.491 54 Q N 1.329 121.246 119.800 0.194 0.000 2.369 54 Q HA -0.070 4.324 4.340 0.092 0.000 0.206 54 Q C 0.929 177.038 176.000 0.181 0.000 0.963 54 Q CA 0.758 56.664 55.803 0.171 0.000 0.894 54 Q CB -0.329 nan 28.738 nan 0.000 0.965 54 Q HN 0.174 nan 8.270 nan 0.000 0.475 55 E N 0.115 120.422 120.200 0.178 0.000 2.398 55 E HA 0.358 4.763 4.350 0.092 0.000 0.263 55 E C 0.378 177.133 176.600 0.257 0.000 1.046 55 E CA 0.422 56.857 56.400 0.058 0.000 0.908 55 E CB 1.086 30.502 29.700 -0.474 0.000 0.963 55 E HN 0.554 nan 8.360 nan 0.000 0.431 56 G N 2.034 110.965 108.800 0.219 0.000 2.543 56 G HA2 0.162 4.177 3.960 0.092 0.000 0.290 56 G HA3 0.162 4.177 3.960 0.092 0.000 0.290 56 G C -1.529 173.602 174.900 0.385 0.000 1.310 56 G CA -0.805 44.464 45.100 0.283 0.000 1.025 56 G HN 0.311 nan 8.290 nan 0.000 0.502 57 P HA -0.118 nan 4.420 nan 0.000 0.220 57 P C 1.272 178.714 177.300 0.237 0.000 1.148 57 P CA 1.120 64.406 63.100 0.310 0.000 0.803 57 P CB 0.317 32.137 31.700 0.200 0.000 0.782 58 E N 0.098 120.412 120.200 0.190 0.000 2.077 58 E HA -0.224 4.181 4.350 0.092 0.000 0.193 58 E C 2.112 178.787 176.600 0.125 0.000 0.989 58 E CA 1.339 57.825 56.400 0.144 0.000 0.800 58 E CB -1.427 28.356 29.700 0.139 0.000 0.746 58 E HN 0.265 nan 8.360 nan 0.000 0.452 59 Y N -0.701 119.600 120.300 0.001 0.000 2.114 59 Y HA -0.208 4.395 4.550 0.088 0.000 0.284 59 Y C 2.006 177.762 175.900 -0.241 0.000 1.143 59 Y CA 2.453 60.450 58.100 -0.170 0.000 1.135 59 Y CB -0.584 37.688 38.460 -0.313 0.000 0.980 59 Y HN 0.085 nan 8.280 nan 0.000 0.499 60 W N 0.801 122.199 121.300 0.164 0.000 2.358 60 W HA -0.168 4.543 4.660 0.085 0.000 0.303 60 W C 2.132 178.628 176.519 -0.038 0.000 1.208 60 W CA 1.118 58.491 57.345 0.046 0.000 1.274 60 W CB -0.495 29.038 29.460 0.123 0.000 1.138 60 W HN 0.084 nan 8.180 nan 0.000 0.515 61 D N -0.434 120.075 120.400 0.182 0.000 2.123 61 D HA -0.139 4.556 4.640 0.092 0.000 0.196 61 D C 2.392 178.687 176.300 -0.010 0.000 0.992 61 D CA 1.862 55.914 54.000 0.087 0.000 0.833 61 D CB -1.165 39.685 40.800 0.083 0.000 0.954 61 D HN 0.205 nan 8.370 nan 0.000 0.455 62 G N 0.966 109.719 108.800 -0.078 0.000 2.421 62 G HA2 -0.242 3.773 3.960 0.092 0.000 0.216 62 G HA3 -0.242 3.773 3.960 0.092 0.000 0.216 62 G C 1.499 176.262 174.900 -0.228 0.000 1.171 62 G CA 0.525 45.537 45.100 -0.147 0.000 0.775 62 G HN 0.144 nan 8.290 nan 0.000 0.543 63 E N 0.486 120.469 120.200 -0.363 0.000 2.153 63 E HA -0.078 4.327 4.350 0.092 0.000 0.194 63 E C 2.728 179.220 176.600 -0.180 0.000 0.988 63 E CA 1.229 57.422 56.400 -0.345 0.000 0.811 63 E CB -0.784 28.628 29.700 -0.479 0.000 0.746 63 E HN 0.335 nan 8.360 nan 0.000 0.466 64 T N 1.223 115.733 114.554 -0.074 0.000 2.708 64 T HA -0.155 4.250 4.350 0.092 0.000 0.266 64 T C 1.939 176.572 174.700 -0.112 0.000 1.037 64 T CA 1.450 63.525 62.100 -0.042 0.000 1.146 64 T CB -0.091 68.815 68.868 0.064 0.000 0.865 64 T HN 0.176 nan 8.240 nan 0.000 0.435 65 R N 1.195 121.643 120.500 -0.086 0.000 2.083 65 R HA -0.102 4.293 4.340 0.092 0.000 0.237 65 R C 2.237 178.471 176.300 -0.110 0.000 1.137 65 R CA 1.585 57.634 56.100 -0.085 0.000 0.951 65 R CB -0.087 30.177 30.300 -0.059 0.000 0.851 65 R HN 0.311 nan 8.270 nan 0.000 0.434 66 K N -0.140 120.185 120.400 -0.126 0.000 2.097 66 K HA -0.080 4.295 4.320 0.092 0.000 0.205 66 K C 2.029 178.572 176.600 -0.096 0.000 1.050 66 K CA 1.232 57.465 56.287 -0.090 0.000 0.938 66 K CB -0.178 32.251 32.500 -0.119 0.000 0.718 66 K HN 0.061 nan 8.250 nan 0.000 0.442 67 V N 1.870 121.631 119.914 -0.255 0.000 2.427 67 V HA -0.239 3.936 4.120 0.092 0.000 0.248 67 V C 1.825 177.669 176.094 -0.418 0.000 1.051 67 V CA 1.712 63.800 62.300 -0.353 0.000 1.048 67 V CB -0.184 31.389 31.823 -0.417 0.000 0.666 67 V HN 0.252 nan 8.190 nan 0.000 0.456 68 K N 0.009 120.151 120.400 -0.429 0.000 2.063 68 K HA -0.179 4.196 4.320 0.092 0.000 0.208 68 K C 2.238 178.703 176.600 -0.224 0.000 1.048 68 K CA 1.578 57.670 56.287 -0.326 0.000 0.928 68 K CB -0.449 31.936 32.500 -0.192 0.000 0.713 68 K HN 0.568 nan 8.250 nan 0.000 0.442 69 A N 1.000 123.735 122.820 -0.142 0.000 1.902 69 A HA -0.204 4.171 4.320 0.092 0.000 0.217 69 A C 1.742 179.239 177.584 -0.145 0.000 1.181 69 A CA 1.651 53.620 52.037 -0.113 0.000 0.623 69 A CB -0.783 18.171 19.000 -0.077 0.000 0.818 69 A HN 0.290 nan 8.150 nan 0.000 0.443 70 H N -0.652 118.251 119.070 -0.278 0.000 2.352 70 H HA -0.102 4.510 4.556 0.093 0.000 0.299 70 H C 2.638 177.608 175.328 -0.597 0.000 1.097 70 H CA 1.735 57.587 56.048 -0.327 0.000 1.311 70 H CB -0.239 29.340 29.762 -0.305 0.000 1.377 70 H HN 0.509 nan 8.280 nan 0.000 0.504 71 S N -0.430 114.801 115.700 -0.782 0.000 2.356 71 S HA -0.195 4.330 4.470 0.092 0.000 0.223 71 S C 2.082 176.393 174.600 -0.483 0.000 1.032 71 S CA 1.123 58.606 58.200 -1.196 0.000 1.005 71 S CB -0.032 62.692 63.200 -0.793 0.000 0.867 71 S HN 0.358 nan 8.310 nan 0.000 0.449 72 Q N 0.509 120.142 119.800 -0.277 0.000 2.096 72 Q HA -0.077 4.318 4.340 0.092 0.000 0.204 72 Q C 2.394 178.335 176.000 -0.099 0.000 0.982 72 Q CA 1.819 57.536 55.803 -0.144 0.000 0.850 72 Q CB -1.402 27.270 28.738 -0.111 0.000 0.901 72 Q HN 0.553 nan 8.270 nan 0.000 0.422 73 T N 0.285 114.781 114.554 -0.098 0.000 2.684 73 T HA -0.164 4.241 4.350 0.092 0.000 0.267 73 T C 1.546 176.261 174.700 0.025 0.000 1.036 73 T CA 1.736 63.813 62.100 -0.037 0.000 1.148 73 T CB -0.274 68.560 68.868 -0.056 0.000 0.863 73 T HN 0.376 nan 8.240 nan 0.000 0.436 74 H N 0.360 119.360 119.070 -0.116 0.000 2.421 74 H HA 0.113 4.724 4.556 0.092 0.000 0.298 74 H C 2.407 177.729 175.328 -0.010 0.000 1.087 74 H CA 1.163 57.202 56.048 -0.015 0.000 1.330 74 H CB -0.104 29.689 29.762 0.051 0.000 1.388 74 H HN 0.179 nan 8.280 nan 0.000 0.526 75 R N 0.166 120.700 120.500 0.056 0.000 2.073 75 R HA -0.117 4.278 4.340 0.092 0.000 0.234 75 R C 1.974 178.273 176.300 -0.002 0.000 1.134 75 R CA 1.477 57.594 56.100 0.029 0.000 0.952 75 R CB -0.330 29.966 30.300 -0.006 0.000 0.850 75 R HN 0.162 nan 8.270 nan 0.000 0.433 76 V N 1.485 121.383 119.914 -0.027 0.000 2.358 76 V HA -0.227 3.948 4.120 0.092 0.000 0.246 76 V C 1.613 177.652 176.094 -0.092 0.000 1.047 76 V CA 2.032 64.299 62.300 -0.055 0.000 1.035 76 V CB -0.459 31.330 31.823 -0.056 0.000 0.658 76 V HN 0.378 nan 8.190 nan 0.000 0.452 77 D N 0.042 120.389 120.400 -0.088 0.000 2.149 77 D HA -0.146 4.549 4.640 0.092 0.000 0.198 77 D C 2.132 178.317 176.300 -0.192 0.000 0.990 77 D CA 1.109 55.021 54.000 -0.147 0.000 0.839 77 D CB -0.285 40.469 40.800 -0.077 0.000 0.948 77 D HN 0.331 nan 8.370 nan 0.000 0.460 78 L N 0.545 121.713 121.223 -0.090 0.000 2.012 78 L HA -0.138 4.257 4.340 0.092 0.000 0.210 78 L C 2.568 179.369 176.870 -0.115 0.000 1.073 78 L CA 1.616 56.422 54.840 -0.056 0.000 0.748 78 L CB -0.708 41.386 42.059 0.059 0.000 0.891 78 L HN 0.113 nan 8.230 nan 0.000 0.431 79 G N -1.218 107.519 108.800 -0.105 0.000 2.418 79 G HA2 -0.239 3.776 3.960 0.092 0.000 0.217 79 G HA3 -0.239 3.776 3.960 0.092 0.000 0.217 79 G C 1.550 176.323 174.900 -0.212 0.000 1.158 79 G CA 1.256 46.285 45.100 -0.118 0.000 0.771 79 G HN 0.306 nan 8.290 nan 0.000 0.545 80 T N 1.390 115.758 114.554 -0.311 0.000 2.708 80 T HA -0.058 4.347 4.350 0.092 0.000 0.266 80 T C 2.428 176.672 174.700 -0.760 0.000 1.037 80 T CA 1.032 62.807 62.100 -0.542 0.000 1.146 80 T CB -0.222 68.282 68.868 -0.608 0.000 0.865 80 T HN 0.141 nan 8.240 nan 0.000 0.435 81 L N 0.382 121.215 121.223 -0.649 0.000 2.093 81 L HA -0.013 4.382 4.340 0.092 0.000 0.208 81 L C 2.879 179.606 176.870 -0.238 0.000 1.085 81 L CA 1.091 55.564 54.840 -0.613 0.000 0.755 81 L CB -0.449 40.964 42.059 -1.077 0.000 0.904 81 L HN 0.140 nan 8.230 nan 0.000 0.435 82 R N 0.262 120.639 120.500 -0.205 0.000 2.083 82 R HA -0.170 4.225 4.340 0.092 0.000 0.237 82 R C 2.203 178.497 176.300 -0.011 0.000 1.137 82 R CA 1.712 57.766 56.100 -0.076 0.000 0.951 82 R CB -0.534 29.717 30.300 -0.082 0.000 0.851 82 R HN 0.415 nan 8.270 nan 0.000 0.434 83 G N -0.289 108.474 108.800 -0.062 0.000 2.404 83 G HA2 -0.255 3.760 3.960 0.092 0.000 0.215 83 G HA3 -0.255 3.760 3.960 0.092 0.000 0.215 83 G C 1.058 176.015 174.900 0.095 0.000 1.174 83 G CA 0.488 45.589 45.100 0.002 0.000 0.780 83 G HN 0.297 nan 8.290 nan 0.000 0.537 84 Y N -0.078 120.130 120.300 -0.153 0.000 2.241 84 Y HA -0.079 4.526 4.550 0.092 0.000 0.286 84 Y C 1.934 177.612 175.900 -0.371 0.000 1.166 84 Y CA 0.223 58.147 58.100 -0.293 0.000 1.203 84 Y CB -0.655 37.548 38.460 -0.429 0.000 0.977 84 Y HN 0.344 nan 8.280 nan 0.000 0.529 85 Y N -0.765 119.620 120.300 0.141 0.000 2.555 85 Y HA 0.167 4.772 4.550 0.093 0.000 0.259 85 Y C 0.902 176.847 175.900 0.076 0.000 1.179 85 Y CA -0.441 57.729 58.100 0.117 0.000 1.230 85 Y CB -0.380 38.182 38.460 0.170 0.000 1.146 85 Y HN 0.027 nan 8.280 nan 0.000 0.526 86 N N 1.543 120.331 118.700 0.148 0.000 2.727 86 N HA -0.239 4.556 4.740 0.092 0.000 0.249 86 N C -0.774 174.798 175.510 0.103 0.000 1.048 86 N CA 0.583 53.692 53.050 0.098 0.000 0.714 86 N CB -0.729 37.804 38.487 0.077 0.000 0.959 86 N HN 0.496 nan 8.380 nan 0.000 0.544 87 Q N -0.347 119.514 119.800 0.102 0.000 2.227 87 Q HA 0.453 4.848 4.340 0.092 0.000 0.245 87 Q C 0.479 176.523 176.000 0.074 0.000 0.926 87 Q CA -0.434 55.423 55.803 0.090 0.000 0.895 87 Q CB 1.160 29.920 28.738 0.037 0.000 1.230 87 Q HN 0.485 nan 8.270 nan 0.000 0.450 88 S N 0.226 115.985 115.700 0.097 0.000 2.614 88 S HA 0.068 4.593 4.470 0.092 0.000 0.265 88 S C 0.600 175.256 174.600 0.094 0.000 1.303 88 S CA -0.471 57.779 58.200 0.083 0.000 1.000 88 S CB 0.893 64.139 63.200 0.077 0.000 0.935 88 S HN 0.682 nan 8.310 nan 0.000 0.551 89 E N 0.709 120.951 120.200 0.070 0.000 2.478 89 E HA -0.035 4.370 4.350 0.092 0.000 0.198 89 E C 2.025 178.674 176.600 0.082 0.000 1.046 89 E CA 0.670 57.113 56.400 0.071 0.000 0.870 89 E CB -0.288 29.440 29.700 0.047 0.000 0.818 89 E HN 0.787 nan 8.360 nan 0.000 0.527 90 A N 1.290 124.158 122.820 0.080 0.000 1.929 90 A HA 0.026 4.401 4.320 0.092 0.000 0.216 90 A C 1.509 179.133 177.584 0.067 0.000 1.176 90 A CA 1.124 53.198 52.037 0.063 0.000 0.628 90 A CB -0.368 18.660 19.000 0.047 0.000 0.816 90 A HN 0.222 nan 8.150 nan 0.000 0.444 91 G N -0.683 108.181 108.800 0.106 0.000 2.448 91 G HA2 0.422 4.437 3.960 0.092 0.000 0.285 91 G HA3 0.422 4.437 3.960 0.092 0.000 0.285 91 G C -0.107 174.800 174.900 0.011 0.000 1.176 91 G CA 0.323 45.438 45.100 0.025 0.000 0.852 91 G HN 0.257 nan 8.290 nan 0.000 0.530 92 S N 0.211 115.833 115.700 -0.129 0.000 2.545 92 S HA 0.475 5.000 4.470 0.092 0.000 0.275 92 S C -0.406 173.996 174.600 -0.330 0.000 1.299 92 S CA -0.465 57.678 58.200 -0.095 0.000 1.048 92 S CB 0.163 63.319 63.200 -0.073 0.000 0.938 92 S HN 0.610 nan 8.310 nan 0.000 0.496 93 H N 0.946 120.031 119.070 0.026 0.000 2.894 93 H HA 0.554 5.165 4.556 0.091 0.000 0.368 93 H C -0.572 174.779 175.328 0.038 0.000 1.181 93 H CA -0.559 55.481 56.048 -0.012 0.000 1.146 93 H CB 1.988 31.786 29.762 0.061 0.000 1.839 93 H HN 0.502 nan 8.280 nan 0.000 0.557 94 T N 1.559 116.172 114.554 0.098 0.000 2.824 94 T HA 0.479 4.884 4.350 0.092 0.000 0.282 94 T C -0.813 174.008 174.700 0.201 0.000 0.993 94 T CA -0.688 61.480 62.100 0.114 0.000 0.967 94 T CB 1.205 70.091 68.868 0.030 0.000 0.960 94 T HN 0.192 nan 8.240 nan 0.000 0.441 95 V N 3.573 123.623 119.914 0.227 0.000 2.555 95 V HA 0.510 4.685 4.120 0.092 0.000 0.302 95 V C -0.456 175.710 176.094 0.120 0.000 1.038 95 V CA -0.744 61.656 62.300 0.168 0.000 0.887 95 V CB 1.900 33.772 31.823 0.083 0.000 0.991 95 V HN 0.831 nan 8.190 nan 0.000 0.434 96 Q N 3.395 123.210 119.800 0.026 0.000 2.375 96 Q HA 0.670 5.065 4.340 0.092 0.000 0.271 96 Q C -0.819 175.190 176.000 0.014 0.000 1.074 96 Q CA -0.710 55.151 55.803 0.096 0.000 0.808 96 Q CB 3.180 31.991 28.738 0.121 0.000 1.327 96 Q HN 0.639 nan 8.270 nan 0.000 0.441 97 R N 2.512 123.140 120.500 0.214 0.000 2.621 97 R HA 0.604 4.999 4.340 0.092 0.000 0.284 97 R C -1.671 174.828 176.300 0.332 0.000 0.998 97 R CA -0.595 55.641 56.100 0.228 0.000 0.895 97 R CB 1.644 32.138 30.300 0.324 0.000 1.195 97 R HN 0.606 nan 8.270 nan 0.000 0.450 98 M N 5.077 124.789 119.600 0.187 0.000 2.393 98 M HA 0.375 4.909 4.480 0.092 0.000 0.299 98 M C -2.090 174.287 176.300 0.128 0.000 1.103 98 M CA -0.648 54.666 55.300 0.025 0.000 0.910 98 M CB 1.833 34.390 32.600 -0.071 0.000 1.659 98 M HN 0.717 nan 8.290 nan 0.000 0.445 99 Y N 1.397 121.797 120.300 0.165 0.000 2.625 99 Y HA 0.942 5.552 4.550 0.101 0.000 0.338 99 Y C -0.525 175.563 175.900 0.313 0.000 1.123 99 Y CA -0.493 57.788 58.100 0.302 0.000 1.046 99 Y CB 1.052 39.800 38.460 0.479 0.000 1.299 99 Y HN 0.978 nan 8.280 nan 0.000 0.464 100 G N -0.661 108.557 108.800 0.696 0.000 2.323 100 G HA2 0.487 4.502 3.960 0.092 0.000 0.291 100 G HA3 0.487 4.502 3.960 0.092 0.000 0.291 100 G C -1.697 173.518 174.900 0.526 0.000 1.278 100 G CA -0.407 45.025 45.100 0.552 0.000 0.860 100 G HN 1.696 nan 8.290 nan 0.000 0.504 101 c N -0.832 118.004 118.600 0.393 0.000 2.985 101 c HA 0.868 5.493 4.570 0.092 0.000 0.314 101 c C -1.426 172.807 174.090 0.237 0.000 1.215 101 c CA -1.263 55.282 56.329 0.360 0.000 1.414 101 c CB 1.637 44.343 42.510 0.328 0.000 1.842 101 c HN 0.737 nan 8.230 nan 0.000 0.477 102 D N 1.410 121.900 120.400 0.149 0.000 2.248 102 D HA 0.623 5.318 4.640 0.092 0.000 0.246 102 D C -0.054 176.206 176.300 -0.067 0.000 1.027 102 D CA -0.097 53.932 54.000 0.048 0.000 0.853 102 D CB 2.128 42.960 40.800 0.053 0.000 1.243 102 D HN 0.897 nan 8.370 nan 0.000 0.462 103 V N -1.291 118.610 119.914 -0.021 0.000 2.715 103 V HA 0.933 5.108 4.120 0.092 0.000 0.310 103 V C 0.636 176.736 176.094 0.011 0.000 1.054 103 V CA -0.737 61.555 62.300 -0.014 0.000 0.928 103 V CB 1.492 33.322 31.823 0.012 0.000 1.007 103 V HN 0.501 nan 8.190 nan 0.000 0.437 104 G N 1.528 110.348 108.800 0.034 0.000 2.535 104 G HA2 0.384 4.399 3.960 0.092 0.000 0.282 104 G HA3 0.384 4.399 3.960 0.092 0.000 0.282 104 G C 1.023 176.009 174.900 0.143 0.000 1.350 104 G CA 0.063 45.192 45.100 0.049 0.000 1.039 104 G HN 1.527 nan 8.290 nan 0.000 0.509 105 S N -0.680 115.088 115.700 0.113 0.000 2.474 105 S HA -0.135 4.390 4.470 0.092 0.000 0.235 105 S C 1.403 176.123 174.600 0.199 0.000 0.997 105 S CA 1.609 59.906 58.200 0.162 0.000 0.949 105 S CB -0.186 63.057 63.200 0.072 0.000 0.766 105 S HN 0.643 nan 8.310 nan 0.000 0.517 106 D N -1.072 119.426 120.400 0.164 0.000 2.349 106 D HA -0.071 4.624 4.640 0.092 0.000 0.224 106 D C -0.011 176.447 176.300 0.264 0.000 1.029 106 D CA -0.228 53.852 54.000 0.133 0.000 0.879 106 D CB -0.862 39.986 40.800 0.080 0.000 0.906 106 D HN 0.437 nan 8.370 nan 0.000 0.528 107 W N 0.722 122.048 121.300 0.043 0.000 3.520 107 W HA -0.249 4.469 4.660 0.096 0.000 0.305 107 W C -0.184 176.363 176.519 0.047 0.000 1.150 107 W CA -0.356 57.020 57.345 0.051 0.000 0.656 107 W CB -2.413 27.064 29.460 0.029 0.000 2.198 107 W HN 0.090 nan 8.180 nan 0.000 1.417 108 R N 0.122 120.758 120.500 0.226 0.000 2.536 108 R HA 0.447 4.842 4.340 0.092 0.000 0.279 108 R C 0.302 176.694 176.300 0.152 0.000 1.001 108 R CA -1.216 54.989 56.100 0.175 0.000 1.027 108 R CB 0.533 30.919 30.300 0.143 0.000 1.096 108 R HN -0.139 nan 8.270 nan 0.000 0.502 109 F N 2.401 122.378 119.950 0.046 0.000 2.579 109 F HA -0.153 4.429 4.527 0.092 0.000 0.397 109 F C 0.624 176.443 175.800 0.032 0.000 1.027 109 F CA 0.378 58.397 58.000 0.031 0.000 1.217 109 F CB 0.437 39.445 39.000 0.014 0.000 0.986 109 F HN 0.433 nan 8.300 nan 0.000 0.551 110 L N 5.454 126.195 121.223 -0.803 0.000 2.515 110 L HA 0.441 4.836 4.340 0.092 0.000 0.202 110 L C 0.098 176.385 176.870 -0.972 0.000 1.056 110 L CA 0.692 55.149 54.840 -0.638 0.000 0.847 110 L CB -0.090 41.798 42.059 -0.286 0.000 1.131 110 L HN 0.707 nan 8.230 nan 0.000 0.484 111 R N -1.326 118.468 120.500 -1.176 0.000 2.643 111 R HA 0.578 4.973 4.340 0.092 0.000 0.269 111 R C -1.180 174.889 176.300 -0.385 0.000 1.037 111 R CA -0.181 55.512 56.100 -0.679 0.000 0.894 111 R CB 1.618 31.696 30.300 -0.370 0.000 1.238 111 R HN 0.211 nan 8.270 nan 0.000 0.459 112 G N 1.495 110.245 108.800 -0.083 0.000 2.498 112 G HA2 0.681 4.696 3.960 0.092 0.000 0.312 112 G HA3 0.681 4.696 3.960 0.092 0.000 0.312 112 G C -1.880 172.948 174.900 -0.121 0.000 1.230 112 G CA -0.308 44.907 45.100 0.191 0.000 0.968 112 G HN 0.362 nan 8.290 nan 0.000 0.481 113 Y N -1.130 119.333 120.300 0.271 0.000 2.544 113 Y HA 0.597 5.209 4.550 0.103 0.000 0.342 113 Y C -0.516 175.623 175.900 0.399 0.000 1.062 113 Y CA -1.026 57.235 58.100 0.270 0.000 1.023 113 Y CB 2.717 41.307 38.460 0.216 0.000 1.308 113 Y HN 0.821 nan 8.280 nan 0.000 0.457 114 H N 1.239 120.577 119.070 0.446 0.000 3.224 114 H HA 0.544 5.157 4.556 0.095 0.000 0.331 114 H C -1.685 173.948 175.328 0.509 0.000 1.002 114 H CA -0.342 56.002 56.048 0.493 0.000 1.473 114 H CB 1.074 31.086 29.762 0.415 0.000 1.830 114 H HN 0.754 nan 8.280 nan 0.000 0.485 115 Q N 3.533 123.483 119.800 0.249 0.000 2.423 115 Q HA 0.368 4.763 4.340 0.092 0.000 0.278 115 Q C -1.726 174.494 176.000 0.366 0.000 1.097 115 Q CA -1.102 54.923 55.803 0.369 0.000 0.809 115 Q CB 3.397 32.324 28.738 0.316 0.000 1.391 115 Q HN 0.623 nan 8.270 nan 0.000 0.428 116 Y N 0.028 120.520 120.300 0.320 0.000 2.433 116 Y HA 0.706 5.314 4.550 0.096 0.000 0.337 116 Y C -1.641 174.460 175.900 0.335 0.000 1.026 116 Y CA -0.702 57.592 58.100 0.324 0.000 1.037 116 Y CB 1.675 40.385 38.460 0.417 0.000 1.245 116 Y HN 0.737 nan 8.280 nan 0.000 0.443 117 A N 4.490 127.518 122.820 0.346 0.000 2.401 117 A HA 0.662 5.037 4.320 0.092 0.000 0.310 117 A C -2.569 175.219 177.584 0.340 0.000 1.075 117 A CA -0.562 51.686 52.037 0.352 0.000 0.746 117 A CB 1.184 20.317 19.000 0.221 0.000 1.277 117 A HN 0.663 nan 8.150 nan 0.000 0.425 118 Y N 1.291 121.703 120.300 0.187 0.000 2.350 118 Y HA 0.414 5.018 4.550 0.091 0.000 0.338 118 Y C -0.212 175.714 175.900 0.044 0.000 0.961 118 Y CA -1.075 57.070 58.100 0.075 0.000 1.100 118 Y CB 1.146 39.613 38.460 0.011 0.000 1.179 118 Y HN 0.893 nan 8.280 nan 0.000 0.454 119 D N 4.554 124.743 120.400 -0.352 0.000 2.701 119 D HA -0.190 4.505 4.640 0.092 0.000 0.235 119 D C 1.151 177.376 176.300 -0.125 0.000 1.155 119 D CA 1.943 55.750 54.000 -0.322 0.000 0.649 119 D CB -1.102 39.386 40.800 -0.521 0.000 1.050 119 D HN 1.246 nan 8.370 nan 0.000 0.425 120 G N -0.290 108.494 108.800 -0.028 0.000 2.176 120 G HA2 -0.336 3.679 3.960 0.092 0.000 0.253 120 G HA3 -0.336 3.679 3.960 0.092 0.000 0.253 120 G C 0.210 175.137 174.900 0.046 0.000 0.979 120 G CA 0.861 45.967 45.100 0.010 0.000 0.641 120 G HN 0.769 nan 8.290 nan 0.000 0.530 121 K N 0.175 120.620 120.400 0.075 0.000 2.375 121 K HA 0.617 4.992 4.320 0.092 0.000 0.249 121 K C -1.087 175.634 176.600 0.201 0.000 0.942 121 K CA -1.047 55.310 56.287 0.116 0.000 0.806 121 K CB 1.814 34.366 32.500 0.087 0.000 1.227 121 K HN -0.122 nan 8.250 nan 0.000 0.430 122 D N 1.690 122.208 120.400 0.196 0.000 2.648 122 D HA -0.110 4.585 4.640 0.092 0.000 0.229 122 D C -0.202 176.290 176.300 0.319 0.000 1.119 122 D CA 0.653 54.801 54.000 0.247 0.000 0.850 122 D CB 0.238 41.150 40.800 0.186 0.000 1.169 122 D HN 0.623 nan 8.370 nan 0.000 0.489 123 Y N 2.594 123.049 120.300 0.259 0.000 2.740 123 Y HA 0.387 4.991 4.550 0.090 0.000 0.257 123 Y C 0.175 176.168 175.900 0.156 0.000 1.064 123 Y CA 0.024 58.268 58.100 0.240 0.000 1.351 123 Y CB 0.647 39.308 38.460 0.336 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.870 121.585 120.570 0.242 0.000 2.722 124 I HA 0.671 4.896 4.170 0.092 0.000 0.295 124 I C -1.747 174.640 176.117 0.450 0.000 1.161 124 I CA -1.018 60.370 61.300 0.148 0.000 1.032 124 I CB 2.060 39.981 38.000 -0.131 0.000 1.244 124 I HN 0.199 nan 8.210 nan 0.000 0.421 125 A N 6.094 129.210 122.820 0.494 0.000 2.515 125 A HA 0.670 5.045 4.320 0.092 0.000 0.298 125 A C -1.705 176.222 177.584 0.573 0.000 1.059 125 A CA -0.546 51.826 52.037 0.557 0.000 0.698 125 A CB 1.653 20.875 19.000 0.370 0.000 1.289 125 A HN 0.591 nan 8.150 nan 0.000 0.404 126 L N 1.790 123.266 121.223 0.422 0.000 2.410 126 L HA 0.261 4.656 4.340 0.092 0.000 0.273 126 L C 0.605 177.465 176.870 -0.017 0.000 1.152 126 L CA 0.484 55.261 54.840 -0.105 0.000 0.855 126 L CB 0.087 42.020 42.059 -0.209 0.000 1.129 126 L HN 0.702 nan 8.230 nan 0.000 0.463 127 K N 3.487 123.824 120.400 -0.106 0.000 2.187 127 K HA 0.016 4.391 4.320 0.092 0.000 0.247 127 K C 0.923 177.485 176.600 -0.063 0.000 1.019 127 K CA -0.333 55.929 56.287 -0.041 0.000 0.893 127 K CB 0.488 32.963 32.500 -0.041 0.000 1.025 127 K HN 0.638 nan 8.250 nan 0.000 0.500 128 E N 1.411 121.585 120.200 -0.043 0.000 2.160 128 E HA -0.227 4.178 4.350 0.092 0.000 0.195 128 E C 0.934 177.507 176.600 -0.045 0.000 0.991 128 E CA 1.921 58.282 56.400 -0.064 0.000 0.810 128 E CB 0.042 29.710 29.700 -0.053 0.000 0.742 128 E HN 0.575 nan 8.360 nan 0.000 0.466 129 D N -0.499 119.875 120.400 -0.044 0.000 2.371 129 D HA -0.133 4.562 4.640 0.092 0.000 0.221 129 D C 1.104 177.367 176.300 -0.062 0.000 0.986 129 D CA 0.354 54.332 54.000 -0.036 0.000 0.899 129 D CB -0.350 40.429 40.800 -0.034 0.000 0.902 129 D HN 0.253 nan 8.370 nan 0.000 0.530 130 L N -1.855 119.305 121.223 -0.105 0.000 4.232 130 L HA -0.317 4.078 4.340 0.092 0.000 0.415 130 L C 1.260 178.006 176.870 -0.207 0.000 1.168 130 L CA 0.619 55.364 54.840 -0.158 0.000 0.966 130 L CB -1.597 40.411 42.059 -0.086 0.000 2.052 130 L HN 0.197 nan 8.230 nan 0.000 0.887 131 R N -0.777 119.605 120.500 -0.196 0.000 2.369 131 R HA 0.198 4.593 4.340 0.092 0.000 0.210 131 R C 0.882 177.066 176.300 -0.193 0.000 0.881 131 R CA 0.817 56.825 56.100 -0.154 0.000 1.031 131 R CB 0.912 31.170 30.300 -0.070 0.000 1.184 131 R HN 0.535 nan 8.270 nan 0.000 0.581 132 S N -1.325 114.213 115.700 -0.271 0.000 2.732 132 S HA 0.566 5.091 4.470 0.092 0.000 0.293 132 S C -1.453 172.922 174.600 -0.376 0.000 1.159 132 S CA -0.940 57.132 58.200 -0.213 0.000 0.847 132 S CB 1.342 64.528 63.200 -0.024 0.000 1.169 132 S HN 0.174 nan 8.310 nan 0.000 0.501 133 W N 0.012 121.359 121.300 0.079 0.000 2.819 133 W HA 0.577 5.290 4.660 0.089 0.000 0.337 133 W C -0.716 175.831 176.519 0.048 0.000 1.077 133 W CA -0.566 56.833 57.345 0.090 0.000 1.226 133 W CB 2.144 31.666 29.460 0.104 0.000 1.419 133 W HN 0.556 nan 8.180 nan 0.000 0.502 134 T N 2.818 117.554 114.554 0.302 0.000 2.781 134 T HA 0.560 4.965 4.350 0.092 0.000 0.305 134 T C -0.065 174.706 174.700 0.118 0.000 1.001 134 T CA -0.377 61.825 62.100 0.170 0.000 0.950 134 T CB 0.348 69.302 68.868 0.143 0.000 0.955 134 T HN 0.475 nan 8.240 nan 0.000 0.471 135 A N 2.464 125.293 122.820 0.014 0.000 2.289 135 A HA 0.700 5.075 4.320 0.092 0.000 0.298 135 A C 1.384 178.910 177.584 -0.095 0.000 1.208 135 A CA -0.572 51.386 52.037 -0.133 0.000 0.845 135 A CB 0.341 19.205 19.000 -0.227 0.000 1.125 135 A HN 0.930 nan 8.150 nan 0.000 0.517 136 A N 2.333 125.089 122.820 -0.108 0.000 2.016 136 A HA 0.302 4.677 4.320 0.092 0.000 0.217 136 A C 0.707 178.280 177.584 -0.017 0.000 1.162 136 A CA 1.617 53.644 52.037 -0.017 0.000 0.662 136 A CB -0.299 18.729 19.000 0.047 0.000 0.812 136 A HN 0.936 nan 8.150 nan 0.000 0.450 137 D N -4.622 115.734 120.400 -0.073 0.000 2.759 137 D HA 0.275 4.970 4.640 0.092 0.000 0.321 137 D C 0.624 176.861 176.300 -0.104 0.000 1.267 137 D CA -0.708 53.273 54.000 -0.031 0.000 0.933 137 D CB -0.184 40.667 40.800 0.085 0.000 1.431 137 D HN -0.203 nan 8.370 nan 0.000 0.504 138 M N 0.199 119.754 119.600 -0.074 0.000 2.065 138 M HA -0.043 4.492 4.480 0.092 0.000 0.259 138 M C 2.071 178.233 176.300 -0.229 0.000 1.069 138 M CA 2.334 57.555 55.300 -0.131 0.000 1.110 138 M CB -1.561 30.983 32.600 -0.092 0.000 1.328 138 M HN 0.726 nan 8.290 nan 0.000 0.405 139 A N -0.180 122.495 122.820 -0.241 0.000 1.917 139 A HA -0.103 4.272 4.320 0.092 0.000 0.219 139 A C 2.331 179.692 177.584 -0.372 0.000 1.182 139 A CA 2.455 54.264 52.037 -0.380 0.000 0.633 139 A CB -1.055 17.646 19.000 -0.498 0.000 0.819 139 A HN 0.545 nan 8.150 nan 0.000 0.448 140 A N -1.031 121.539 122.820 -0.416 0.000 2.019 140 A HA -0.180 4.195 4.320 0.092 0.000 0.219 140 A C 2.044 179.268 177.584 -0.599 0.000 1.164 140 A CA 1.565 53.134 52.037 -0.780 0.000 0.644 140 A CB -0.514 17.855 19.000 -1.051 0.000 0.805 140 A HN 0.673 nan 8.150 nan 0.000 0.449 141 Q N -0.846 118.660 119.800 -0.491 0.000 2.181 141 Q HA -0.138 4.257 4.340 0.092 0.000 0.205 141 Q C 2.073 177.593 176.000 -0.801 0.000 0.980 141 Q CA 1.873 57.323 55.803 -0.587 0.000 0.862 141 Q CB -0.382 28.103 28.738 -0.421 0.000 0.905 141 Q HN 0.687 nan 8.270 nan 0.000 0.429 142 T N 0.155 114.373 114.554 -0.560 0.000 2.684 142 T HA -0.161 4.244 4.350 0.092 0.000 0.267 142 T C 1.897 176.347 174.700 -0.417 0.000 1.036 142 T CA 1.786 63.624 62.100 -0.436 0.000 1.148 142 T CB -0.437 68.120 68.868 -0.520 0.000 0.863 142 T HN 0.359 nan 8.240 nan 0.000 0.436 143 T N 1.659 115.916 114.554 -0.495 0.000 2.708 143 T HA -0.096 4.309 4.350 0.092 0.000 0.266 143 T C 1.957 176.160 174.700 -0.828 0.000 1.037 143 T CA 1.373 63.036 62.100 -0.728 0.000 1.146 143 T CB -0.207 68.153 68.868 -0.846 0.000 0.865 143 T HN 0.418 nan 8.240 nan 0.000 0.435 144 K N 0.175 120.165 120.400 -0.684 0.000 2.020 144 K HA -0.232 4.143 4.320 0.092 0.000 0.212 144 K C 2.263 178.720 176.600 -0.238 0.000 1.050 144 K CA 1.624 57.617 56.287 -0.490 0.000 0.929 144 K CB -0.175 32.108 32.500 -0.361 0.000 0.714 144 K HN 0.382 nan 8.250 nan 0.000 0.443 145 H N 0.554 119.503 119.070 -0.202 0.000 2.352 145 H HA -0.113 4.499 4.556 0.092 0.000 0.299 145 H C 2.050 177.312 175.328 -0.111 0.000 1.097 145 H CA 1.572 57.544 56.048 -0.127 0.000 1.311 145 H CB -0.219 29.466 29.762 -0.128 0.000 1.377 145 H HN 0.285 nan 8.280 nan 0.000 0.504 146 K N -0.101 120.279 120.400 -0.033 0.000 2.026 146 K HA -0.155 4.220 4.320 0.092 0.000 0.208 146 K C 2.006 178.660 176.600 0.091 0.000 1.048 146 K CA 1.256 57.536 56.287 -0.011 0.000 0.929 146 K CB -0.068 32.388 32.500 -0.073 0.000 0.713 146 K HN 0.157 nan 8.250 nan 0.000 0.439 147 W N 1.780 122.944 121.300 -0.227 0.000 2.388 147 W HA -0.047 4.667 4.660 0.089 0.000 0.294 147 W C 1.890 178.346 176.519 -0.104 0.000 1.212 147 W CA 0.653 57.842 57.345 -0.260 0.000 1.271 147 W CB -0.682 28.402 29.460 -0.627 0.000 1.126 147 W HN 0.279 nan 8.180 nan 0.000 0.535 148 E N -0.109 120.182 120.200 0.152 0.000 2.051 148 E HA -0.166 4.239 4.350 0.092 0.000 0.192 148 E C 2.336 178.861 176.600 -0.125 0.000 0.991 148 E CA 1.616 58.089 56.400 0.122 0.000 0.799 148 E CB -0.412 29.375 29.700 0.145 0.000 0.748 148 E HN 0.109 nan 8.360 nan 0.000 0.449 149 A N 1.048 123.802 122.820 -0.110 0.000 1.933 149 A HA -0.054 4.321 4.320 0.092 0.000 0.218 149 A C 2.202 179.590 177.584 -0.327 0.000 1.175 149 A CA 1.589 53.505 52.037 -0.200 0.000 0.628 149 A CB -0.325 18.632 19.000 -0.072 0.000 0.814 149 A HN 0.272 nan 8.150 nan 0.000 0.444 150 A N -1.888 120.831 122.820 -0.168 0.000 2.275 150 A HA 0.255 4.630 4.320 0.092 0.000 0.212 150 A C 0.551 178.132 177.584 -0.005 0.000 1.201 150 A CA 0.368 52.369 52.037 -0.061 0.000 0.843 150 A CB -0.580 18.429 19.000 0.015 0.000 0.873 150 A HN 0.623 nan 8.150 nan 0.000 0.492 151 H N -1.683 117.436 119.070 0.082 0.000 2.713 151 H HA -0.139 4.471 4.556 0.091 0.000 0.311 151 H C 1.148 176.508 175.328 0.054 0.000 1.175 151 H CA 0.620 56.715 56.048 0.078 0.000 1.143 151 H CB -2.107 27.678 29.762 0.038 0.000 1.434 151 H HN 0.301 nan 8.280 nan 0.000 0.418 152 V N -0.044 119.936 119.914 0.111 0.000 2.407 152 V HA -0.249 3.926 4.120 0.092 0.000 0.248 152 V C 2.640 178.787 176.094 0.088 0.000 1.055 152 V CA 2.033 64.320 62.300 -0.020 0.000 1.049 152 V CB -0.538 31.071 31.823 -0.357 0.000 0.662 152 V HN 0.718 nan 8.190 nan 0.000 0.455 153 A N -0.205 122.777 122.820 0.271 0.000 1.933 153 A HA -0.234 4.141 4.320 0.092 0.000 0.218 153 A C 2.120 179.688 177.584 -0.026 0.000 1.175 153 A CA 1.892 53.959 52.037 0.050 0.000 0.628 153 A CB -0.416 18.508 19.000 -0.126 0.000 0.814 153 A HN 0.558 nan 8.150 nan 0.000 0.444 154 E N 0.046 120.265 120.200 0.032 0.000 2.051 154 E HA -0.205 4.200 4.350 0.092 0.000 0.192 154 E C 2.274 178.863 176.600 -0.018 0.000 0.991 154 E CA 1.773 58.176 56.400 0.006 0.000 0.799 154 E CB -0.228 29.494 29.700 0.037 0.000 0.748 154 E HN 0.796 nan 8.360 nan 0.000 0.449 155 Q N -0.089 119.699 119.800 -0.020 0.000 2.172 155 Q HA -0.028 4.367 4.340 0.092 0.000 0.200 155 Q C 2.250 178.229 176.000 -0.035 0.000 0.964 155 Q CA 0.652 56.435 55.803 -0.033 0.000 0.855 155 Q CB -0.025 28.681 28.738 -0.054 0.000 0.918 155 Q HN 0.271 nan 8.270 nan 0.000 0.444 156 L N 0.678 121.861 121.223 -0.067 0.000 2.056 156 L HA -0.164 4.231 4.340 0.092 0.000 0.207 156 L C 2.736 179.611 176.870 0.009 0.000 1.078 156 L CA 1.063 55.865 54.840 -0.064 0.000 0.749 156 L CB -0.196 41.776 42.059 -0.145 0.000 0.901 156 L HN 0.211 nan 8.230 nan 0.000 0.433 157 R N -0.068 120.406 120.500 -0.043 0.000 2.083 157 R HA -0.228 4.167 4.340 0.092 0.000 0.237 157 R C 2.213 178.471 176.300 -0.069 0.000 1.137 157 R CA 1.652 57.712 56.100 -0.066 0.000 0.951 157 R CB -0.300 29.944 30.300 -0.093 0.000 0.851 157 R HN 0.409 nan 8.270 nan 0.000 0.434 158 A N 0.043 122.842 122.820 -0.036 0.000 1.908 158 A HA -0.240 4.135 4.320 0.092 0.000 0.218 158 A C 2.030 179.626 177.584 0.019 0.000 1.181 158 A CA 1.525 53.546 52.037 -0.027 0.000 0.627 158 A CB -0.900 18.097 19.000 -0.004 0.000 0.818 158 A HN 0.665 nan 8.150 nan 0.000 0.445 159 Y N 0.404 120.677 120.300 -0.044 0.000 2.133 159 Y HA -0.123 4.481 4.550 0.089 0.000 0.287 159 Y C 1.945 177.871 175.900 0.042 0.000 1.134 159 Y CA 1.893 59.996 58.100 0.005 0.000 1.133 159 Y CB -0.337 38.110 38.460 -0.021 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.073 121.306 121.223 0.017 0.000 2.083 160 L HA -0.191 4.204 4.340 0.092 0.000 0.209 160 L C 2.220 179.028 176.870 -0.104 0.000 1.083 160 L CA 1.766 56.610 54.840 0.007 0.000 0.752 160 L CB -0.458 41.715 42.059 0.190 0.000 0.899 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 E N -0.758 119.239 120.200 -0.337 0.000 2.299 161 E HA -0.020 4.385 4.350 0.092 0.000 0.193 161 E C 1.679 178.089 176.600 -0.316 0.000 0.998 161 E CA 0.584 56.570 56.400 -0.690 0.000 0.851 161 E CB 0.230 29.486 29.700 -0.740 0.000 0.795 161 E HN 0.537 nan 8.360 nan 0.000 0.492 162 G N 0.210 108.898 108.800 -0.186 0.000 2.463 162 G HA2 -0.134 3.881 3.960 0.092 0.000 0.211 162 G HA3 -0.134 3.881 3.960 0.092 0.000 0.211 162 G C 1.343 176.205 174.900 -0.065 0.000 1.881 162 G CA 0.579 45.621 45.100 -0.098 0.000 0.722 162 G HN 0.198 nan 8.290 nan 0.000 0.709 163 T N -0.445 114.090 114.554 -0.033 0.000 2.737 163 T HA -0.255 4.150 4.350 0.092 0.000 0.269 163 T C 2.326 177.055 174.700 0.049 0.000 1.040 163 T CA 2.505 64.659 62.100 0.091 0.000 1.142 163 T CB -0.937 68.104 68.868 0.289 0.000 0.861 163 T HN 0.347 nan 8.240 nan 0.000 0.456 164 c N 1.325 119.712 118.600 -0.355 0.000 2.413 164 c HA -0.024 4.601 4.570 0.092 0.000 0.276 164 c C 2.878 176.991 174.090 0.038 0.000 1.236 164 c CA 1.350 57.523 56.329 -0.260 0.000 1.735 164 c CB -1.416 40.854 42.510 -0.401 0.000 2.031 164 c HN 0.665 nan 8.230 nan 0.000 0.474 165 V N -0.736 119.195 119.914 0.027 0.000 2.591 165 V HA -0.057 4.118 4.120 0.092 0.000 0.249 165 V C 2.150 178.233 176.094 -0.019 0.000 1.053 165 V CA 2.160 64.491 62.300 0.052 0.000 1.068 165 V CB -1.086 30.814 31.823 0.128 0.000 0.689 165 V HN 0.599 nan 8.190 nan 0.000 0.462 166 E N 0.021 120.195 120.200 -0.043 0.000 2.051 166 E HA -0.201 4.204 4.350 0.092 0.000 0.192 166 E C 1.853 178.279 176.600 -0.291 0.000 0.991 166 E CA 2.101 58.403 56.400 -0.162 0.000 0.799 166 E CB -0.320 29.262 29.700 -0.196 0.000 0.748 166 E HN 0.772 nan 8.360 nan 0.000 0.449 167 W N 0.711 121.897 121.300 -0.191 0.000 2.388 167 W HA -0.129 4.586 4.660 0.091 0.000 0.294 167 W C 2.189 178.356 176.519 -0.587 0.000 1.212 167 W CA 0.170 57.271 57.345 -0.408 0.000 1.271 167 W CB -0.438 28.883 29.460 -0.232 0.000 1.126 167 W HN 0.127 nan 8.180 nan 0.000 0.535 168 L N 1.212 122.392 121.223 -0.072 0.000 1.989 168 L HA -0.206 4.189 4.340 0.092 0.000 0.211 168 L C 2.322 179.011 176.870 -0.302 0.000 1.071 168 L CA 1.957 56.732 54.840 -0.107 0.000 0.749 168 L CB -0.953 41.075 42.059 -0.053 0.000 0.890 168 L HN -0.043 nan 8.230 nan 0.000 0.431 169 R N -0.895 119.413 120.500 -0.321 0.000 2.081 169 R HA -0.183 4.212 4.340 0.092 0.000 0.235 169 R C 2.426 178.559 176.300 -0.277 0.000 1.131 169 R CA 1.573 57.447 56.100 -0.377 0.000 0.960 169 R CB -0.490 29.726 30.300 -0.141 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.436 170 R N 0.312 120.627 120.500 -0.307 0.000 2.083 170 R HA -0.199 4.196 4.340 0.092 0.000 0.237 170 R C 1.870 178.069 176.300 -0.168 0.000 1.137 170 R CA 1.744 57.675 56.100 -0.281 0.000 0.951 170 R CB -0.310 29.709 30.300 -0.467 0.000 0.851 170 R HN 0.181 nan 8.270 nan 0.000 0.434 171 Y N 0.982 121.194 120.300 -0.147 0.000 2.181 171 Y HA -0.174 4.433 4.550 0.096 0.000 0.288 171 Y C 2.218 177.781 175.900 -0.561 0.000 1.146 171 Y CA 0.917 58.836 58.100 -0.301 0.000 1.164 171 Y CB -0.722 37.542 38.460 -0.326 0.000 0.982 171 Y HN 0.070 nan 8.280 nan 0.000 0.515 172 L N 0.147 121.150 121.223 -0.367 0.000 2.042 172 L HA -0.235 4.159 4.340 0.092 0.000 0.210 172 L C 2.489 179.214 176.870 -0.241 0.000 1.076 172 L CA 2.078 56.644 54.840 -0.456 0.000 0.749 172 L CB -0.596 41.013 42.059 -0.750 0.000 0.893 172 L HN 0.367 nan 8.230 nan 0.000 0.432 173 E N -0.183 119.952 120.200 -0.108 0.000 2.046 173 E HA -0.201 4.204 4.350 0.092 0.000 0.190 173 E C 1.635 178.205 176.600 -0.050 0.000 0.982 173 E CA 1.440 57.838 56.400 -0.003 0.000 0.800 173 E CB -0.513 29.225 29.700 0.063 0.000 0.756 173 E HN 0.576 nan 8.360 nan 0.000 0.449 174 N N 0.749 119.416 118.700 -0.055 0.000 2.244 174 N HA -0.064 4.731 4.740 0.092 0.000 0.183 174 N C 1.459 176.947 175.510 -0.037 0.000 1.016 174 N CA 0.856 53.913 53.050 0.013 0.000 0.866 174 N CB -0.033 38.530 38.487 0.127 0.000 0.980 174 N HN 0.276 nan 8.380 nan 0.000 0.430 175 G N 0.564 109.160 108.800 -0.340 0.000 3.609 175 G HA2 0.017 4.032 3.960 0.092 0.000 0.280 175 G HA3 0.017 4.032 3.960 0.092 0.000 0.280 175 G C 0.924 175.560 174.900 -0.440 0.000 1.155 175 G CA -0.378 44.327 45.100 -0.658 0.000 0.876 175 G HN 0.121 nan 8.290 nan 0.000 0.535 176 K N 0.473 120.746 120.400 -0.212 0.000 2.059 176 K HA -0.216 4.159 4.320 0.092 0.000 0.212 176 K C 2.577 179.133 176.600 -0.072 0.000 1.050 176 K CA 2.115 58.337 56.287 -0.109 0.000 0.927 176 K CB -0.034 32.449 32.500 -0.029 0.000 0.714 176 K HN 0.357 nan 8.250 nan 0.000 0.447 177 E N -0.007 120.164 120.200 -0.048 0.000 2.085 177 E HA -0.177 4.228 4.350 0.092 0.000 0.194 177 E C 1.895 178.480 176.600 -0.025 0.000 0.994 177 E CA 2.071 58.465 56.400 -0.011 0.000 0.801 177 E CB -1.132 nan 29.700 nan 0.000 0.743 177 E HN 0.533 nan 8.360 nan 0.000 0.453 178 T N -0.344 114.170 114.554 -0.067 0.000 2.976 178 T HA 0.217 4.622 4.350 0.092 0.000 0.257 178 T C 2.016 176.634 174.700 -0.137 0.000 1.051 178 T CA 0.943 63.001 62.100 -0.071 0.000 1.141 178 T CB -0.017 68.896 68.868 0.075 0.000 0.881 178 T HN 0.309 nan 8.240 nan 0.000 0.461 179 L N 0.231 121.342 121.223 -0.186 0.000 2.357 179 L HA 0.236 4.631 4.340 0.092 0.000 0.211 179 L C 1.984 178.885 176.870 0.053 0.000 1.075 179 L CA 0.657 55.431 54.840 -0.110 0.000 0.830 179 L CB -0.105 41.748 42.059 -0.345 0.000 0.996 179 L HN 0.130 nan 8.230 nan 0.000 0.467 180 Q N 0.910 120.728 119.800 0.031 0.000 2.222 180 Q HA 0.091 4.486 4.340 0.092 0.000 0.206 180 Q C 0.239 176.334 176.000 0.159 0.000 0.877 180 Q CA -0.204 55.679 55.803 0.133 0.000 0.958 180 Q CB 0.430 29.234 28.738 0.111 0.000 1.075 180 Q HN 0.418 nan 8.270 nan 0.000 0.483 181 R N 0.394 120.989 120.500 0.158 0.000 2.549 181 R HA 0.474 4.869 4.340 0.092 0.000 0.267 181 R C -0.415 176.055 176.300 0.284 0.000 1.045 181 R CA -0.235 55.968 56.100 0.171 0.000 1.115 181 R CB 0.878 31.241 30.300 0.106 0.000 1.121 181 R HN -0.145 nan 8.270 nan 0.000 0.543 182 T N -0.997 113.712 114.554 0.258 0.000 2.893 182 T HA 0.333 4.738 4.350 0.092 0.000 0.293 182 T C -1.173 173.710 174.700 0.304 0.000 1.027 182 T CA -1.104 61.201 62.100 0.342 0.000 0.988 182 T CB 1.771 70.803 68.868 0.274 0.000 1.043 182 T HN 0.538 nan 8.240 nan 0.000 0.461 183 D N 2.046 122.674 120.400 0.379 0.000 2.392 183 D HA 0.553 5.248 4.640 0.092 0.000 0.228 183 D C 0.167 176.619 176.300 0.254 0.000 1.074 183 D CA -0.239 53.926 54.000 0.276 0.000 0.838 183 D CB 1.502 42.457 40.800 0.259 0.000 1.067 183 D HN 0.916 nan 8.370 nan 0.000 0.511 184 A N 3.977 126.904 122.820 0.178 0.000 2.407 184 A HA 0.447 4.822 4.320 0.092 0.000 0.248 184 A C -2.093 175.514 177.584 0.038 0.000 1.082 184 A CA -0.968 51.127 52.037 0.097 0.000 0.785 184 A CB -0.097 18.970 19.000 0.111 0.000 1.020 184 A HN 0.324 nan 8.150 nan 0.000 0.489 185 P HA 0.142 nan 4.420 nan 0.000 0.268 185 P C -0.868 176.489 177.300 0.095 0.000 1.205 185 P CA 0.110 63.239 63.100 0.048 0.000 0.771 185 P CB 0.433 32.051 31.700 -0.136 0.000 0.858 186 K N 1.566 122.060 120.400 0.157 0.000 2.227 186 K HA 0.389 4.764 4.320 0.092 0.000 0.280 186 K C 0.555 177.274 176.600 0.199 0.000 1.041 186 K CA -0.306 56.068 56.287 0.144 0.000 0.905 186 K CB 0.605 33.183 32.500 0.130 0.000 1.068 186 K HN 0.492 nan 8.250 nan 0.000 0.470 187 T N 0.242 114.902 114.554 0.177 0.000 2.912 187 T HA 0.520 4.925 4.350 0.092 0.000 0.288 187 T C -0.581 174.294 174.700 0.292 0.000 1.030 187 T CA -0.902 61.323 62.100 0.209 0.000 1.020 187 T CB 1.385 70.317 68.868 0.107 0.000 1.056 187 T HN 0.805 nan 8.240 nan 0.000 0.480 188 H N 0.908 120.103 119.070 0.208 0.000 2.967 188 H HA 0.545 5.156 4.556 0.090 0.000 0.318 188 H C -2.025 173.507 175.328 0.340 0.000 1.375 188 H CA -1.195 54.977 56.048 0.207 0.000 1.132 188 H CB 1.582 31.422 29.762 0.130 0.000 1.848 188 H HN 0.770 nan 8.280 nan 0.000 0.524 189 M N 2.050 121.868 119.600 0.362 0.000 2.528 189 M HA 0.389 4.924 4.480 0.092 0.000 0.321 189 M C -0.685 175.953 176.300 0.564 0.000 1.153 189 M CA -0.551 55.009 55.300 0.432 0.000 0.951 189 M CB 2.152 35.099 32.600 0.579 0.000 1.705 189 M HN 0.902 nan 8.290 nan 0.000 0.451 190 T N -0.665 114.132 114.554 0.405 0.000 2.932 190 T HA 0.506 4.911 4.350 0.092 0.000 0.289 190 T C -1.073 173.608 174.700 -0.032 0.000 1.039 190 T CA -0.646 61.630 62.100 0.293 0.000 1.024 190 T CB 1.584 70.606 68.868 0.258 0.000 1.090 190 T HN 0.759 nan 8.240 nan 0.000 0.496 191 H N 0.110 118.991 119.070 -0.315 0.000 2.840 191 H HA 0.479 5.090 4.556 0.092 0.000 0.340 191 H C -1.294 173.856 175.328 -0.296 0.000 1.004 191 H CA -0.121 55.568 56.048 -0.599 0.000 1.288 191 H CB 0.878 29.837 29.762 -1.338 0.000 1.607 191 H HN 1.156 nan 8.280 nan 0.000 0.522 192 H N 1.807 120.630 119.070 -0.412 0.000 2.744 192 H HA 0.724 5.335 4.556 0.092 0.000 0.339 192 H C -0.627 174.526 175.328 -0.293 0.000 1.004 192 H CA -0.278 55.636 56.048 -0.224 0.000 1.257 192 H CB 1.216 nan 29.762 nan 0.000 1.552 192 H HN 0.888 nan 8.280 nan 0.000 0.522 193 A N 3.292 126.021 122.820 -0.151 0.000 2.476 193 A HA 0.440 4.815 4.320 0.092 0.000 0.275 193 A C 1.356 178.874 177.584 -0.110 0.000 1.133 193 A CA 0.362 52.325 52.037 -0.123 0.000 0.797 193 A CB -0.675 18.313 19.000 -0.021 0.000 1.081 193 A HN 0.854 nan 8.150 nan 0.000 0.510 194 V N 3.209 123.040 119.914 -0.138 0.000 2.239 194 V HA -0.097 4.078 4.120 0.092 0.000 0.236 194 V C 1.821 177.891 176.094 -0.040 0.000 1.040 194 V CA 2.227 64.469 62.300 -0.097 0.000 0.996 194 V CB -1.050 30.700 31.823 -0.121 0.000 0.640 194 V HN 1.008 nan 8.190 nan 0.000 0.456 195 S N 1.123 116.820 115.700 -0.005 0.000 2.618 195 S HA 0.220 4.744 4.470 0.092 0.000 0.284 195 S C 0.612 175.251 174.600 0.066 0.000 1.102 195 S CA 0.205 58.440 58.200 0.057 0.000 0.984 195 S CB 0.658 63.954 63.200 0.160 0.000 1.280 195 S HN 0.578 nan 8.310 nan 0.000 0.525 196 D N -0.757 119.699 120.400 0.093 0.000 2.340 196 D HA 0.006 4.701 4.640 0.092 0.000 0.220 196 D C 0.949 177.335 176.300 0.143 0.000 1.039 196 D CA 0.427 54.473 54.000 0.077 0.000 0.866 196 D CB -0.341 40.479 40.800 0.034 0.000 0.913 196 D HN 0.754 nan 8.370 nan 0.000 0.523 197 H N -1.452 117.602 119.070 -0.026 0.000 3.052 197 H HA 0.458 5.069 4.556 0.092 0.000 0.257 197 H C -0.667 174.635 175.328 -0.044 0.000 1.193 197 H CA -0.462 55.572 56.048 -0.024 0.000 1.072 197 H CB -0.221 29.531 29.762 -0.017 0.000 1.685 197 H HN 0.115 nan 8.280 nan 0.000 0.630 198 E N 0.347 120.437 120.200 -0.183 0.000 2.366 198 E HA 0.739 5.143 4.350 0.092 0.000 0.278 198 E C -1.505 174.951 176.600 -0.240 0.000 0.923 198 E CA -0.962 55.267 56.400 -0.287 0.000 0.761 198 E CB 2.845 32.316 29.700 -0.381 0.000 1.231 198 E HN 0.384 nan 8.360 nan 0.000 0.443 199 A N 1.348 123.966 122.820 -0.336 0.000 2.475 199 A HA 0.638 5.013 4.320 0.092 0.000 0.301 199 A C -0.803 176.454 177.584 -0.546 0.000 1.059 199 A CA -0.622 51.121 52.037 -0.491 0.000 0.710 199 A CB 1.885 20.432 19.000 -0.755 0.000 1.288 199 A HN 0.412 nan 8.150 nan 0.000 0.408 200 T N 2.427 116.662 114.554 -0.531 0.000 2.780 200 T HA 0.488 4.893 4.350 0.092 0.000 0.294 200 T C -0.278 174.085 174.700 -0.562 0.000 0.949 200 T CA 0.239 62.053 62.100 -0.477 0.000 1.074 200 T CB -0.067 68.594 68.868 -0.345 0.000 0.910 200 T HN 0.405 nan 8.240 nan 0.000 0.501 201 L N 4.086 124.973 121.223 -0.561 0.000 2.287 201 L HA 0.554 4.948 4.340 0.092 0.000 0.287 201 L C 0.387 177.138 176.870 -0.198 0.000 1.022 201 L CA -0.690 53.898 54.840 -0.420 0.000 0.814 201 L CB 1.304 43.054 42.059 -0.514 0.000 1.217 201 L HN 0.419 nan 8.230 nan 0.000 0.420 202 R N 3.076 123.568 120.500 -0.013 0.000 2.437 202 R HA 0.439 4.834 4.340 0.092 0.000 0.310 202 R C -1.307 175.104 176.300 0.186 0.000 0.955 202 R CA -0.438 55.672 56.100 0.016 0.000 0.851 202 R CB 1.615 31.730 30.300 -0.308 0.000 1.161 202 R HN 0.672 nan 8.270 nan 0.000 0.446 203 c N 6.543 125.299 118.600 0.260 0.000 2.281 203 c HA 0.544 5.169 4.570 0.092 0.000 0.325 203 c C -1.003 173.090 174.090 0.004 0.000 1.282 203 c CA -0.625 55.783 56.329 0.131 0.000 1.640 203 c CB -0.525 41.933 42.510 -0.087 0.000 2.288 203 c HN 0.910 nan 8.230 nan 0.000 0.507 204 W N 4.284 125.553 121.300 -0.052 0.000 2.520 204 W HA 0.623 5.333 4.660 0.084 0.000 0.323 204 W C -0.015 176.540 176.519 0.060 0.000 1.062 204 W CA -0.341 56.998 57.345 -0.009 0.000 1.215 204 W CB 1.572 30.845 29.460 -0.313 0.000 1.340 204 W HN 0.904 nan 8.180 nan 0.000 0.516 205 A N 4.637 127.708 122.820 0.419 0.000 2.335 205 A HA 0.867 5.242 4.320 0.092 0.000 0.304 205 A C -1.421 176.525 177.584 0.603 0.000 1.118 205 A CA -0.571 51.687 52.037 0.368 0.000 0.757 205 A CB 0.654 19.716 19.000 0.102 0.000 1.188 205 A HN 0.683 nan 8.150 nan 0.000 0.460 206 L N 1.171 122.696 121.223 0.503 0.000 2.354 206 L HA 0.620 5.015 4.340 0.092 0.000 0.264 206 L C 0.964 178.013 176.870 0.299 0.000 1.008 206 L CA -0.770 54.305 54.840 0.392 0.000 0.819 206 L CB 2.033 44.259 42.059 0.278 0.000 1.339 206 L HN 0.925 nan 8.230 nan 0.000 0.420 207 S N 1.254 117.026 115.700 0.119 0.000 3.641 207 S HA -0.207 4.318 4.470 0.092 0.000 0.346 207 S C -0.298 174.390 174.600 0.146 0.000 1.074 207 S CA 0.752 58.994 58.200 0.070 0.000 1.026 207 S CB -1.222 62.027 63.200 0.082 0.000 0.908 207 S HN 0.491 nan 8.310 nan 0.000 0.479 208 F N -0.385 119.640 119.950 0.125 0.000 2.440 208 F HA 0.842 5.432 4.527 0.105 0.000 0.328 208 F C -0.537 175.476 175.800 0.355 0.000 1.070 208 F CA -1.375 56.676 58.000 0.086 0.000 1.011 208 F CB 0.658 39.504 39.000 -0.257 0.000 1.226 208 F HN 0.142 nan 8.300 nan 0.000 0.491 209 Y N 2.465 123.056 120.300 0.485 0.000 2.436 209 Y HA 0.457 5.052 4.550 0.074 0.000 0.327 209 Y C -2.935 173.278 175.900 0.521 0.000 1.138 209 Y CA -2.259 56.139 58.100 0.496 0.000 1.042 209 Y CB 2.231 40.890 38.460 0.331 0.000 1.302 209 Y HN 0.517 nan 8.280 nan 0.000 0.439 210 P HA 0.225 nan 4.420 nan 0.000 0.286 210 P C -0.073 177.163 177.300 -0.108 0.000 1.293 210 P CA 0.468 63.106 63.100 -0.769 0.000 0.770 210 P CB 0.882 32.189 31.700 -0.655 0.000 1.206 211 A N -0.983 121.550 122.820 -0.478 0.000 1.969 211 A HA -0.109 4.266 4.320 0.092 0.000 0.218 211 A C 1.143 178.695 177.584 -0.053 0.000 1.169 211 A CA 1.080 52.768 52.037 -0.581 0.000 0.635 211 A CB -1.195 17.051 19.000 -1.257 0.000 0.810 211 A HN 0.590 nan 8.150 nan 0.000 0.445 212 E N -0.058 120.065 120.200 -0.130 0.000 2.480 212 E HA 0.345 4.750 4.350 0.092 0.000 0.258 212 E C -0.569 176.002 176.600 -0.049 0.000 0.984 212 E CA 0.497 56.835 56.400 -0.103 0.000 0.930 212 E CB -0.060 29.545 29.700 -0.159 0.000 0.936 212 E HN 0.412 nan 8.360 nan 0.000 0.466 213 I N 3.061 123.592 120.570 -0.065 0.000 2.908 213 I HA 0.326 4.551 4.170 0.092 0.000 0.300 213 I C -1.348 174.706 176.117 -0.106 0.000 1.385 213 I CA -0.386 60.846 61.300 -0.112 0.000 1.004 213 I CB 2.272 40.059 38.000 -0.354 0.000 1.309 213 I HN 0.449 nan 8.210 nan 0.000 0.449 214 T N 6.868 121.362 114.554 -0.101 0.000 2.809 214 T HA 0.578 4.983 4.350 0.092 0.000 0.284 214 T C -1.079 173.570 174.700 -0.085 0.000 0.992 214 T CA -0.320 61.732 62.100 -0.080 0.000 0.957 214 T CB 1.352 70.182 68.868 -0.062 0.000 0.942 214 T HN 0.299 nan 8.240 nan 0.000 0.439 215 L N 4.535 125.710 121.223 -0.080 0.000 2.372 215 L HA 0.701 5.095 4.340 0.092 0.000 0.274 215 L C -0.078 176.752 176.870 -0.067 0.000 0.988 215 L CA -0.011 54.774 54.840 -0.092 0.000 0.833 215 L CB 1.416 43.420 42.059 -0.092 0.000 1.236 215 L HN 0.876 nan 8.230 nan 0.000 0.410 216 T N -0.293 114.213 114.554 -0.080 0.000 2.903 216 T HA 0.606 5.011 4.350 0.092 0.000 0.299 216 T C -1.020 173.651 174.700 -0.047 0.000 1.093 216 T CA -0.670 61.419 62.100 -0.017 0.000 1.002 216 T CB 1.000 69.865 68.868 -0.005 0.000 1.127 216 T HN 0.398 nan 8.240 nan 0.000 0.488 217 W N 0.892 122.257 121.300 0.109 0.000 2.551 217 W HA 0.620 5.334 4.660 0.090 0.000 0.330 217 W C 0.254 176.853 176.519 0.133 0.000 1.063 217 W CA -0.533 56.916 57.345 0.173 0.000 1.222 217 W CB 1.696 31.261 29.460 0.174 0.000 1.349 217 W HN 0.661 nan 8.180 nan 0.000 0.536 218 Q N 2.090 122.161 119.800 0.452 0.000 2.387 218 Q HA 0.525 4.920 4.340 0.092 0.000 0.273 218 Q C -0.801 175.312 176.000 0.190 0.000 1.089 218 Q CA -1.323 54.617 55.803 0.229 0.000 0.824 218 Q CB 2.979 31.769 28.738 0.087 0.000 1.367 218 Q HN 0.357 nan 8.270 nan 0.000 0.443 219 R N 1.583 122.067 120.500 -0.027 0.000 2.393 219 R HA 0.154 4.549 4.340 0.092 0.000 0.315 219 R C -1.093 175.113 176.300 -0.155 0.000 0.952 219 R CA -0.243 55.672 56.100 -0.308 0.000 0.842 219 R CB 0.672 30.639 30.300 -0.556 0.000 1.163 219 R HN 0.646 nan 8.270 nan 0.000 0.450 220 D N 3.656 123.984 120.400 -0.120 0.000 2.686 220 D HA -0.191 4.504 4.640 0.092 0.000 0.235 220 D C 0.803 177.094 176.300 -0.015 0.000 1.160 220 D CA 1.915 55.886 54.000 -0.048 0.000 0.645 220 D CB -1.046 39.720 40.800 -0.056 0.000 1.039 220 D HN 1.065 nan 8.370 nan 0.000 0.423 221 G N -0.512 108.297 108.800 0.015 0.000 2.168 221 G HA2 -0.367 3.648 3.960 0.092 0.000 0.263 221 G HA3 -0.367 3.648 3.960 0.092 0.000 0.263 221 G C 0.079 174.965 174.900 -0.023 0.000 0.977 221 G CA 0.719 45.825 45.100 0.009 0.000 0.659 221 G HN 0.535 nan 8.290 nan 0.000 0.533 222 E N 1.025 121.212 120.200 -0.022 0.000 2.191 222 E HA 0.508 4.913 4.350 0.092 0.000 0.278 222 E C 0.391 176.987 176.600 -0.007 0.000 0.972 222 E CA 0.046 56.433 56.400 -0.023 0.000 0.804 222 E CB 0.883 30.568 29.700 -0.024 0.000 1.110 222 E HN 0.447 nan 8.360 nan 0.000 0.394 223 D N 2.641 123.035 120.400 -0.010 0.000 2.458 223 D HA -0.031 4.664 4.640 0.092 0.000 0.243 223 D C 0.266 176.592 176.300 0.044 0.000 1.146 223 D CA -0.003 54.003 54.000 0.010 0.000 0.877 223 D CB 0.382 nan 40.800 nan 0.000 1.176 223 D HN 0.284 nan 8.370 nan 0.000 0.461 224 Q N 1.680 121.537 119.800 0.096 0.000 2.268 224 Q HA 0.097 4.492 4.340 0.092 0.000 0.289 224 Q C 1.761 177.820 176.000 0.098 0.000 0.893 224 Q CA -0.012 55.860 55.803 0.115 0.000 1.057 224 Q CB 0.267 29.125 28.738 0.199 0.000 1.173 224 Q HN 0.771 nan 8.270 nan 0.000 0.449 225 T N 0.815 115.408 114.554 0.064 0.000 2.565 225 T HA -0.273 4.132 4.350 0.092 0.000 0.265 225 T C 1.630 176.351 174.700 0.036 0.000 1.082 225 T CA 1.661 63.788 62.100 0.045 0.000 1.173 225 T CB 0.052 68.933 68.868 0.022 0.000 0.864 225 T HN 0.397 nan 8.240 nan 0.000 0.425 226 Q N 0.202 120.018 119.800 0.026 0.000 2.437 226 Q HA -0.045 4.350 4.340 0.092 0.000 0.210 226 Q C 1.188 177.196 176.000 0.013 0.000 0.972 226 Q CA 0.772 56.584 55.803 0.015 0.000 0.903 226 Q CB 0.213 28.957 28.738 0.010 0.000 0.967 226 Q HN 0.516 nan 8.270 nan 0.000 0.486 227 D N -0.760 119.654 120.400 0.024 0.000 2.433 227 D HA 0.060 4.755 4.640 0.092 0.000 0.211 227 D C -0.379 175.919 176.300 -0.004 0.000 1.114 227 D CA 0.257 54.261 54.000 0.007 0.000 0.837 227 D CB 0.883 41.693 40.800 0.017 0.000 0.984 227 D HN 0.010 nan 8.370 nan 0.000 0.505 228 T N 0.979 115.552 114.554 0.031 0.000 2.795 228 T HA 0.176 4.581 4.350 0.092 0.000 0.282 228 T C 0.010 174.733 174.700 0.039 0.000 0.980 228 T CA -0.427 61.707 62.100 0.057 0.000 1.012 228 T CB 2.503 71.470 68.868 0.164 0.000 0.936 228 T HN -0.074 nan 8.240 nan 0.000 0.457 229 E N 2.587 122.816 120.200 0.050 0.000 2.167 229 E HA 0.389 4.794 4.350 0.092 0.000 0.284 229 E C -1.304 175.280 176.600 -0.026 0.000 1.016 229 E CA -0.667 55.752 56.400 0.032 0.000 0.817 229 E CB 0.580 30.341 29.700 0.102 0.000 1.080 229 E HN 0.293 nan 8.360 nan 0.000 0.397 230 L N 6.493 127.626 121.223 -0.151 0.000 2.343 230 L HA 0.304 4.699 4.340 0.092 0.000 0.278 230 L C -0.810 175.813 176.870 -0.411 0.000 0.996 230 L CA -0.838 53.854 54.840 -0.247 0.000 0.831 230 L CB 1.535 43.526 42.059 -0.114 0.000 1.232 230 L HN 0.366 nan 8.230 nan 0.000 0.413 231 V N 1.629 121.107 119.914 -0.728 0.000 2.904 231 V HA 0.505 4.680 4.120 0.092 0.000 0.305 231 V C 0.298 176.178 176.094 -0.357 0.000 1.067 231 V CA -0.769 61.143 62.300 -0.646 0.000 1.044 231 V CB 1.283 32.516 31.823 -0.983 0.000 1.050 231 V HN 0.928 nan 8.190 nan 0.000 0.475 232 E N 1.793 121.855 120.200 -0.230 0.000 2.414 232 E HA 0.113 4.518 4.350 0.092 0.000 0.263 232 E C -0.089 176.461 176.600 -0.083 0.000 1.000 232 E CA -0.349 55.974 56.400 -0.128 0.000 0.914 232 E CB 0.585 30.233 29.700 -0.087 0.000 0.948 232 E HN 0.887 nan 8.360 nan 0.000 0.444 233 T N 5.259 119.801 114.554 -0.021 0.000 2.908 233 T HA 0.064 4.469 4.350 0.092 0.000 0.301 233 T C 0.040 174.809 174.700 0.115 0.000 1.019 233 T CA 0.200 62.349 62.100 0.081 0.000 1.152 233 T CB 0.102 69.029 68.868 0.098 0.000 0.966 233 T HN 0.470 nan 8.240 nan 0.000 0.540 234 R N 3.060 123.667 120.500 0.178 0.000 2.744 234 R HA 0.574 4.969 4.340 0.092 0.000 0.279 234 R C -3.273 173.134 176.300 0.178 0.000 0.977 234 R CA -2.487 53.709 56.100 0.161 0.000 0.906 234 R CB 1.463 31.821 30.300 0.096 0.000 1.197 234 R HN 0.274 nan 8.270 nan 0.000 0.463 235 P HA 0.090 nan 4.420 nan 0.000 0.276 235 P C -0.042 177.153 177.300 -0.175 0.000 1.230 235 P CA -0.182 62.787 63.100 -0.218 0.000 0.776 235 P CB 1.647 33.245 31.700 -0.169 0.000 0.888 236 A N 2.927 125.588 122.820 -0.265 0.000 2.119 236 A HA 0.298 4.673 4.320 0.092 0.000 0.216 236 A C 1.672 179.183 177.584 -0.121 0.000 1.152 236 A CA 1.394 53.346 52.037 -0.141 0.000 0.708 236 A CB -1.156 17.767 19.000 -0.129 0.000 0.805 236 A HN 0.697 nan 8.150 nan 0.000 0.460 237 G N 0.006 108.709 108.800 -0.163 0.000 2.238 237 G HA2 -0.259 3.756 3.960 0.092 0.000 0.217 237 G HA3 -0.259 3.756 3.960 0.092 0.000 0.217 237 G C 0.408 175.241 174.900 -0.112 0.000 0.996 237 G CA 0.747 45.778 45.100 -0.115 0.000 0.632 237 G HN 0.809 nan 8.290 nan 0.000 0.503 238 D N 0.106 120.429 120.400 -0.129 0.000 2.402 238 D HA 0.442 5.137 4.640 0.092 0.000 0.216 238 D C 1.650 177.879 176.300 -0.118 0.000 1.128 238 D CA 0.531 54.470 54.000 -0.102 0.000 0.833 238 D CB -0.248 40.506 40.800 -0.077 0.000 0.971 238 D HN 1.616 nan 8.370 nan 0.000 0.503 239 G N 0.119 108.814 108.800 -0.175 0.000 2.175 239 G HA2 -0.251 3.764 3.960 0.092 0.000 0.244 239 G HA3 -0.251 3.764 3.960 0.092 0.000 0.244 239 G C 0.477 175.263 174.900 -0.190 0.000 0.982 239 G CA 0.468 45.469 45.100 -0.165 0.000 0.641 239 G HN 0.810 nan 8.290 nan 0.000 0.527 240 T N -1.752 112.637 114.554 -0.274 0.000 2.937 240 T HA 0.831 5.236 4.350 0.092 0.000 0.283 240 T C -0.191 174.104 174.700 -0.674 0.000 1.012 240 T CA -0.842 61.116 62.100 -0.237 0.000 0.997 240 T CB 2.258 71.068 68.868 -0.097 0.000 1.136 240 T HN 0.401 nan 8.240 nan 0.000 0.551 241 F N -0.363 119.316 119.950 -0.452 0.000 2.631 241 F HA 0.646 5.155 4.527 -0.030 0.000 0.328 241 F C 0.299 175.547 175.800 -0.920 0.000 1.067 241 F CA -0.974 56.623 58.000 -0.670 0.000 0.969 241 F CB 2.413 40.955 39.000 -0.762 0.000 1.332 241 F HN 0.573 nan 8.300 nan 0.000 0.490 242 Q N 0.960 120.639 119.800 -0.201 0.000 2.421 242 Q HA 0.619 5.014 4.340 0.092 0.000 0.280 242 Q C -1.465 174.765 176.000 0.382 0.000 1.085 242 Q CA -1.280 54.634 55.803 0.185 0.000 0.807 242 Q CB 3.789 32.698 28.738 0.284 0.000 1.405 242 Q HN 0.517 nan 8.270 nan 0.000 0.419 243 K N 1.374 122.071 120.400 0.493 0.000 2.568 243 K HA 0.516 4.891 4.320 0.092 0.000 0.273 243 K C -1.956 174.725 176.600 0.135 0.000 0.951 243 K CA -0.615 55.802 56.287 0.218 0.000 0.854 243 K CB 1.911 34.546 32.500 0.224 0.000 1.424 243 K HN 0.744 nan 8.250 nan 0.000 0.427 244 W N 0.727 121.909 121.300 -0.197 0.000 3.062 244 W HA 0.822 5.541 4.660 0.098 0.000 0.336 244 W C -1.928 174.464 176.519 -0.211 0.000 1.224 244 W CA -1.109 56.001 57.345 -0.392 0.000 1.159 244 W CB 1.334 30.167 29.460 -1.044 0.000 1.454 244 W HN 0.681 nan 8.180 nan 0.000 0.569 245 A N 1.289 124.296 122.820 0.312 0.000 2.398 245 A HA 0.861 5.235 4.320 0.092 0.000 0.301 245 A C -1.419 176.554 177.584 0.650 0.000 1.041 245 A CA -0.487 51.775 52.037 0.375 0.000 0.711 245 A CB 1.300 20.457 19.000 0.262 0.000 1.240 245 A HN 1.315 nan 8.150 nan 0.000 0.420 246 A N 1.209 124.318 122.820 0.482 0.000 2.401 246 A HA 0.877 5.252 4.320 0.092 0.000 0.310 246 A C -0.396 177.065 177.584 -0.206 0.000 1.075 246 A CA -0.186 51.938 52.037 0.145 0.000 0.746 246 A CB 1.461 20.503 19.000 0.069 0.000 1.277 246 A HN 2.204 nan 8.150 nan 0.000 0.425 247 V N -0.826 118.707 119.914 -0.635 0.000 2.962 247 V HA 0.836 5.011 4.120 0.092 0.000 0.313 247 V C -0.583 175.148 176.094 -0.604 0.000 1.099 247 V CA -0.866 61.041 62.300 -0.655 0.000 0.971 247 V CB 1.426 32.678 31.823 -0.951 0.000 1.028 247 V HN 0.678 nan 8.190 nan 0.000 0.430 248 V N 3.646 123.290 119.914 -0.451 0.000 2.370 248 V HA 0.600 4.775 4.120 0.092 0.000 0.279 248 V C 0.126 175.942 176.094 -0.463 0.000 1.029 248 V CA -0.156 61.897 62.300 -0.412 0.000 0.870 248 V CB 1.419 33.080 31.823 -0.271 0.000 0.984 248 V HN 1.076 nan 8.190 nan 0.000 0.451 249 V N 4.208 123.809 119.914 -0.522 0.000 2.495 249 V HA 0.690 4.865 4.120 0.092 0.000 0.298 249 V C -2.745 173.187 176.094 -0.270 0.000 1.031 249 V CA -2.936 59.069 62.300 -0.492 0.000 0.871 249 V CB 1.661 33.037 31.823 -0.744 0.000 0.988 249 V HN 0.660 nan 8.190 nan 0.000 0.432 250 P HA 0.184 nan 4.420 nan 0.000 0.267 250 P C 0.153 177.410 177.300 -0.072 0.000 1.205 250 P CA 0.425 63.446 63.100 -0.131 0.000 0.765 250 P CB 0.464 32.133 31.700 -0.051 0.000 0.828 251 S N 2.745 118.399 115.700 -0.076 0.000 2.593 251 S HA 0.243 4.768 4.470 0.092 0.000 0.300 251 S C 1.671 176.296 174.600 0.040 0.000 1.267 251 S CA 1.297 59.495 58.200 -0.004 0.000 1.065 251 S CB -0.617 62.595 63.200 0.020 0.000 0.807 251 S HN 0.909 nan 8.310 nan 0.000 0.499 252 G N 2.915 111.757 108.800 0.070 0.000 2.241 252 G HA2 -0.259 3.756 3.960 0.092 0.000 0.244 252 G HA3 -0.259 3.756 3.960 0.092 0.000 0.244 252 G C 0.481 175.442 174.900 0.101 0.000 0.998 252 G CA 0.297 45.446 45.100 0.082 0.000 0.621 252 G HN 0.655 nan 8.290 nan 0.000 0.519 253 Q N -0.004 119.864 119.800 0.113 0.000 2.280 253 Q HA 0.284 4.679 4.340 0.092 0.000 0.201 253 Q C 1.805 177.967 176.000 0.270 0.000 0.890 253 Q CA 0.358 56.262 55.803 0.169 0.000 0.947 253 Q CB 0.188 29.042 28.738 0.192 0.000 1.081 253 Q HN 0.614 nan 8.270 nan 0.000 0.502 254 E N 1.398 121.731 120.200 0.223 0.000 2.147 254 E HA -0.287 4.118 4.350 0.092 0.000 0.199 254 E C 1.740 178.560 176.600 0.367 0.000 1.005 254 E CA 1.828 58.393 56.400 0.276 0.000 0.810 254 E CB -0.082 29.783 29.700 0.275 0.000 0.736 254 E HN 0.497 nan 8.360 nan 0.000 0.460 255 Q N 0.105 120.071 119.800 0.277 0.000 2.291 255 Q HA -0.088 4.307 4.340 0.092 0.000 0.206 255 Q C 1.710 177.823 176.000 0.189 0.000 0.976 255 Q CA 1.106 57.041 55.803 0.220 0.000 0.875 255 Q CB -0.164 28.663 28.738 0.148 0.000 0.927 255 Q HN 0.170 nan 8.270 nan 0.000 0.450 256 R N -0.523 120.080 120.500 0.173 0.000 2.236 256 R HA 0.064 4.459 4.340 0.092 0.000 0.208 256 R C -0.230 176.049 176.300 -0.036 0.000 1.036 256 R CA 0.338 56.438 56.100 -0.001 0.000 1.001 256 R CB 0.201 30.395 30.300 -0.176 0.000 0.896 256 R HN 0.243 nan 8.270 nan 0.000 0.464 257 Y N 0.582 121.000 120.300 0.197 0.000 2.330 257 Y HA 0.193 4.798 4.550 0.091 0.000 0.336 257 Y C 0.431 176.591 175.900 0.434 0.000 1.036 257 Y CA -0.570 57.721 58.100 0.318 0.000 1.125 257 Y CB 1.808 40.409 38.460 0.235 0.000 1.194 257 Y HN -0.119 nan 8.280 nan 0.000 0.469 258 T N -0.417 114.488 114.554 0.584 0.000 2.861 258 T HA 0.427 4.832 4.350 0.092 0.000 0.287 258 T C -0.919 173.838 174.700 0.095 0.000 1.003 258 T CA -0.845 61.430 62.100 0.292 0.000 0.977 258 T CB 0.984 69.963 68.868 0.184 0.000 0.996 258 T HN 0.752 nan 8.240 nan 0.000 0.448 259 c N 4.485 122.811 118.600 -0.456 0.000 2.330 259 c HA 0.561 5.186 4.570 0.092 0.000 0.344 259 c C -0.261 173.526 174.090 -0.506 0.000 1.273 259 c CA -0.338 55.496 56.329 -0.826 0.000 1.879 259 c CB -0.853 40.969 42.510 -1.147 0.000 2.376 259 c HN 0.995 nan 8.230 nan 0.000 0.534 260 H N 4.368 123.249 119.070 -0.315 0.000 2.505 260 H HA 0.501 5.111 4.556 0.091 0.000 0.338 260 H C -0.881 174.350 175.328 -0.163 0.000 1.057 260 H CA -0.423 55.523 56.048 -0.171 0.000 1.202 260 H CB 1.794 31.493 29.762 -0.106 0.000 1.466 260 H HN 0.495 nan 8.280 nan 0.000 0.499 261 V N 4.158 124.040 119.914 -0.052 0.000 2.409 261 V HA 0.219 4.394 4.120 0.092 0.000 0.291 261 V C -0.327 175.746 176.094 -0.034 0.000 1.020 261 V CA -0.784 61.475 62.300 -0.069 0.000 0.848 261 V CB 1.777 33.546 31.823 -0.089 0.000 0.990 261 V HN 0.740 nan 8.190 nan 0.000 0.430 262 Q N 3.345 123.123 119.800 -0.037 0.000 2.330 262 Q HA 0.708 5.103 4.340 0.092 0.000 0.269 262 Q C -1.132 174.864 176.000 -0.007 0.000 1.022 262 Q CA -0.620 55.170 55.803 -0.021 0.000 0.796 262 Q CB 2.579 31.298 28.738 -0.032 0.000 1.271 262 Q HN 0.885 nan 8.270 nan 0.000 0.450 263 H N -0.043 118.966 119.070 -0.102 0.000 3.085 263 H HA 0.075 4.683 4.556 0.086 0.000 0.356 263 H C 0.058 175.354 175.328 -0.054 0.000 1.178 263 H CA -0.396 55.584 56.048 -0.114 0.000 1.214 263 H CB 1.678 31.340 29.762 -0.166 0.000 1.881 263 H HN 0.745 nan 8.280 nan 0.000 0.538 264 E N 2.430 122.293 120.200 -0.561 0.000 2.171 264 E HA -0.151 4.254 4.350 0.092 0.000 0.197 264 E C 1.440 178.032 176.600 -0.013 0.000 0.997 264 E CA 1.534 57.774 56.400 -0.265 0.000 0.810 264 E CB -0.275 29.234 29.700 -0.319 0.000 0.738 264 E HN 0.823 nan 8.360 nan 0.000 0.467 265 G N 0.345 109.299 108.800 0.256 0.000 2.744 265 G HA2 0.035 4.050 3.960 0.092 0.000 0.211 265 G HA3 0.035 4.050 3.960 0.092 0.000 0.211 265 G C 0.572 175.587 174.900 0.192 0.000 1.143 265 G CA -0.203 45.079 45.100 0.302 0.000 0.788 265 G HN 0.062 nan 8.290 nan 0.000 0.534 266 L N 1.059 122.377 121.223 0.159 0.000 2.312 266 L HA 0.267 4.662 4.340 0.092 0.000 0.281 266 L C -0.754 176.149 176.870 0.056 0.000 1.070 266 L CA -1.826 53.068 54.840 0.090 0.000 0.805 266 L CB 1.918 44.019 42.059 0.070 0.000 1.174 266 L HN -0.053 nan 8.230 nan 0.000 0.434 267 P HA -0.050 nan 4.420 nan 0.000 0.219 267 P C -0.310 177.002 177.300 0.020 0.000 1.150 267 P CA 1.176 64.293 63.100 0.030 0.000 0.814 267 P CB 0.452 32.168 31.700 0.027 0.000 0.787 268 K N -1.018 119.393 120.400 0.019 0.000 2.546 268 K HA 0.428 4.803 4.320 0.092 0.000 0.264 268 K C -2.967 173.640 176.600 0.012 0.000 0.937 268 K CA -2.160 54.134 56.287 0.012 0.000 0.833 268 K CB 1.852 34.358 32.500 0.009 0.000 1.378 268 K HN -0.267 nan 8.250 nan 0.000 0.432 269 P HA 0.044 nan 4.420 nan 0.000 0.266 269 P C -0.870 176.427 177.300 -0.004 0.000 1.195 269 P CA -0.029 63.076 63.100 0.009 0.000 0.768 269 P CB 0.458 32.171 31.700 0.022 0.000 0.838 270 L N 2.143 123.351 121.223 -0.025 0.000 2.325 270 L HA 0.405 4.800 4.340 0.092 0.000 0.279 270 L C 0.472 177.261 176.870 -0.136 0.000 1.054 270 L CA -0.171 54.633 54.840 -0.059 0.000 0.804 270 L CB 1.131 43.159 42.059 -0.053 0.000 1.200 270 L HN 0.292 nan 8.230 nan 0.000 0.436 271 T N 3.752 118.203 114.554 -0.172 0.000 2.786 271 T HA 0.614 5.019 4.350 0.092 0.000 0.283 271 T C -0.436 174.141 174.700 -0.205 0.000 0.992 271 T CA -0.431 61.475 62.100 -0.324 0.000 0.954 271 T CB 1.282 69.957 68.868 -0.321 0.000 0.934 271 T HN 0.153 nan 8.240 nan 0.000 0.440 272 L N 2.957 124.045 121.223 -0.226 0.000 2.334 272 L HA 0.724 5.119 4.340 0.092 0.000 0.273 272 L C 0.197 177.048 176.870 -0.031 0.000 1.013 272 L CA -0.614 54.166 54.840 -0.100 0.000 0.816 272 L CB 1.741 43.752 42.059 -0.080 0.000 1.278 272 L HN 0.433 nan 8.230 nan 0.000 0.431 273 R N 1.409 121.955 120.500 0.076 0.000 2.651 273 R HA 0.255 4.650 4.340 0.092 0.000 0.278 273 R C -1.724 174.731 176.300 0.258 0.000 1.010 273 R CA -0.690 55.525 56.100 0.192 0.000 0.896 273 R CB 1.676 32.050 30.300 0.124 0.000 1.211 273 R HN 0.694 nan 8.270 nan 0.000 0.456 274 W N 5.926 127.341 121.300 0.191 0.000 2.481 274 W HA 0.129 4.843 4.660 0.090 0.000 0.320 274 W C -0.394 176.187 176.519 0.103 0.000 1.209 274 W CA 0.249 57.686 57.345 0.154 0.000 1.400 274 W CB 0.634 30.210 29.460 0.193 0.000 1.361 274 W HN 0.774 nan 8.180 nan 0.000 0.456 275 E N 4.436 124.499 120.200 -0.229 0.000 2.945 275 E HA 0.510 4.915 4.350 0.092 0.000 0.196 275 E C -2.050 174.373 176.600 -0.296 0.000 0.965 275 E CA -0.435 55.869 56.400 -0.161 0.000 1.270 275 E CB 0.172 29.846 29.700 -0.044 0.000 1.045 275 E HN 0.388 nan 8.360 nan 0.000 0.474 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 nan 63.100 nan 0.000 0.800 276 P CB 0.000 nan 31.700 nan 0.000 0.726