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 1w72_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQKMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNMKAH SQTDRANLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAV DATA SEQUENCE HAAEQRRVYL EGRcVDGLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRW 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.747 174.900 -0.255 0.000 0.946 1 G CA 0.000 45.016 45.100 -0.139 0.000 0.502 2 S N 0.194 115.728 115.700 -0.277 0.000 2.614 2 S HA 0.691 5.161 4.470 -0.000 0.000 0.265 2 S C -0.625 173.660 174.600 -0.524 0.000 1.303 2 S CA -0.326 57.729 58.200 -0.241 0.000 1.000 2 S CB 0.558 63.686 63.200 -0.120 0.000 0.935 2 S HN 0.530 nan 8.310 nan 0.000 0.551 3 H N -0.188 118.890 119.070 0.014 0.000 2.980 3 H HA 0.583 5.139 4.556 -0.000 0.000 0.367 3 H C -0.709 174.653 175.328 0.056 0.000 1.206 3 H CA -0.668 55.401 56.048 0.036 0.000 1.126 3 H CB 1.928 31.709 29.762 0.033 0.000 1.838 3 H HN 0.697 nan 8.280 nan 0.000 0.552 4 S N 1.042 116.869 115.700 0.212 0.000 2.570 4 S HA 0.633 5.103 4.470 -0.000 0.000 0.286 4 S C -0.579 174.156 174.600 0.225 0.000 1.099 4 S CA -0.956 57.356 58.200 0.186 0.000 0.913 4 S CB 2.741 66.020 63.200 0.133 0.000 1.085 4 S HN 0.602 nan 8.310 nan 0.000 0.480 5 M N 2.356 122.100 119.600 0.240 0.000 2.321 5 M HA 0.615 5.095 4.480 -0.000 0.000 0.315 5 M C -1.512 174.936 176.300 0.247 0.000 1.052 5 M CA -0.403 55.068 55.300 0.285 0.000 0.936 5 M CB 1.393 34.202 32.600 0.348 0.000 1.639 5 M HN 0.737 nan 8.290 nan 0.000 0.433 6 R N 3.711 124.307 120.500 0.159 0.000 2.621 6 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 6 R C -2.102 174.037 176.300 -0.268 0.000 0.998 6 R CA -0.557 55.502 56.100 -0.069 0.000 0.895 6 R CB 1.880 32.037 30.300 -0.238 0.000 1.195 6 R HN 0.707 nan 8.270 nan 0.000 0.450 7 Y N 1.666 121.752 120.300 -0.356 0.000 2.352 7 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 7 Y C -0.269 175.153 175.900 -0.798 0.000 0.992 7 Y CA -0.497 57.279 58.100 -0.541 0.000 1.100 7 Y CB 1.527 39.604 38.460 -0.638 0.000 1.192 7 Y HN 0.374 nan 8.280 nan 0.000 0.458 8 F N 3.820 123.520 119.950 -0.416 0.000 2.493 8 F HA 0.561 5.088 4.527 -0.000 0.000 0.329 8 F C -1.111 174.392 175.800 -0.495 0.000 1.126 8 F CA -1.013 56.838 58.000 -0.247 0.000 0.937 8 F CB 1.034 39.978 39.000 -0.094 0.000 1.146 8 F HN 0.227 nan 8.300 nan 0.000 0.442 9 F N 0.841 120.858 119.950 0.113 0.000 2.520 9 F HA 0.663 5.190 4.527 0.000 0.000 0.322 9 F C -0.109 175.758 175.800 0.112 0.000 1.103 9 F CA -0.855 57.156 58.000 0.018 0.000 0.926 9 F CB 2.402 41.431 39.000 0.049 0.000 1.154 9 F HN 0.210 nan 8.300 nan 0.000 0.453 10 T N 1.539 116.208 114.554 0.191 0.000 2.881 10 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 10 T C -0.845 173.992 174.700 0.228 0.000 0.990 10 T CA -0.833 61.382 62.100 0.191 0.000 0.976 10 T CB 1.516 70.442 68.868 0.097 0.000 0.970 10 T HN 0.458 nan 8.240 nan 0.000 0.438 11 S N 2.161 118.042 115.700 0.302 0.000 2.519 11 S HA 0.672 5.142 4.470 -0.000 0.000 0.309 11 S C -0.477 174.252 174.600 0.215 0.000 1.100 11 S CA -0.699 57.695 58.200 0.324 0.000 1.059 11 S CB 1.360 64.782 63.200 0.371 0.000 1.008 11 S HN 0.521 nan 8.310 nan 0.000 0.478 12 V N 3.358 123.378 119.914 0.177 0.000 2.444 12 V HA 0.458 4.578 4.120 -0.000 0.000 0.294 12 V C 0.248 176.412 176.094 0.116 0.000 1.022 12 V CA -0.924 61.450 62.300 0.124 0.000 0.850 12 V CB 1.766 33.637 31.823 0.081 0.000 0.992 12 V HN 0.977 nan 8.190 nan 0.000 0.426 13 S N 5.230 121.000 115.700 0.117 0.000 2.564 13 S HA 0.524 4.994 4.470 -0.000 0.000 0.278 13 S C -0.027 174.614 174.600 0.069 0.000 1.333 13 S CA -0.587 57.676 58.200 0.105 0.000 1.048 13 S CB 0.610 63.893 63.200 0.139 0.000 0.900 13 S HN 0.716 nan 8.310 nan 0.000 0.505 14 R N 1.937 122.474 120.500 0.061 0.000 2.629 14 R HA 0.317 4.657 4.340 -0.000 0.000 0.275 14 R C -2.873 173.450 176.300 0.037 0.000 1.719 14 R CA -1.716 54.409 56.100 0.041 0.000 1.472 14 R CB 1.213 31.537 30.300 0.041 0.000 1.237 14 R HN 0.562 nan 8.270 nan 0.000 0.589 15 P HA -0.108 nan 4.420 nan 0.000 0.262 15 P C 0.919 178.234 177.300 0.024 0.000 1.182 15 P CA 1.367 64.487 63.100 0.033 0.000 0.761 15 P CB 1.023 32.743 31.700 0.033 0.000 0.795 16 G N 4.253 113.067 108.800 0.023 0.000 2.708 16 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.229 16 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.229 16 G C 1.340 176.251 174.900 0.018 0.000 1.236 16 G CA 0.538 45.649 45.100 0.018 0.000 0.749 16 G HN 0.616 nan 8.290 nan 0.000 0.515 17 R N 2.267 122.779 120.500 0.019 0.000 2.293 17 R HA 0.379 4.719 4.340 -0.000 0.000 0.219 17 R C 1.965 178.279 176.300 0.025 0.000 1.091 17 R CA 2.349 58.461 56.100 0.020 0.000 1.004 17 R CB -0.689 29.623 30.300 0.021 0.000 0.865 17 R HN 2.098 nan 8.270 nan 0.000 0.469 18 G N -0.405 108.411 108.800 0.027 0.000 2.754 18 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.241 18 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.241 18 G C -0.976 173.946 174.900 0.037 0.000 1.281 18 G CA -0.035 45.082 45.100 0.029 0.000 0.971 18 G HN 0.396 nan 8.290 nan 0.000 0.569 19 E N 2.787 123.012 120.200 0.042 0.000 2.383 19 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 19 E C -2.161 174.482 176.600 0.071 0.000 1.050 19 E CA -1.120 55.312 56.400 0.053 0.000 0.896 19 E CB 0.732 30.466 29.700 0.056 0.000 0.982 19 E HN 0.317 nan 8.360 nan 0.000 0.424 20 P HA 0.003 nan 4.420 nan 0.000 0.272 20 P C -0.614 176.776 177.300 0.150 0.000 1.223 20 P CA -0.216 62.953 63.100 0.114 0.000 0.784 20 P CB 0.530 32.306 31.700 0.126 0.000 0.923 21 R N 2.429 123.019 120.500 0.150 0.000 2.389 21 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 21 R C -1.280 175.184 176.300 0.274 0.000 1.075 21 R CA -0.275 55.926 56.100 0.168 0.000 1.005 21 R CB -0.500 29.865 30.300 0.108 0.000 0.987 21 R HN 0.481 nan 8.270 nan 0.000 0.452 22 F N 5.591 125.626 119.950 0.142 0.000 2.518 22 F HA 0.524 5.051 4.527 -0.000 0.000 0.323 22 F C -1.281 174.647 175.800 0.212 0.000 1.129 22 F CA -1.101 57.016 58.000 0.195 0.000 0.920 22 F CB 1.024 40.167 39.000 0.238 0.000 1.160 22 F HN 0.483 nan 8.300 nan 0.000 0.440 23 I N 5.409 125.708 120.570 -0.451 0.000 2.569 23 I HA 0.829 4.999 4.170 -0.000 0.000 0.290 23 I C -1.673 174.074 176.117 -0.616 0.000 1.088 23 I CA -0.473 60.575 61.300 -0.420 0.000 1.047 23 I CB 1.661 39.566 38.000 -0.159 0.000 1.237 23 I HN 0.802 nan 8.210 nan 0.000 0.421 24 A N 7.119 129.633 122.820 -0.510 0.000 2.371 24 A HA 0.827 5.147 4.320 -0.000 0.000 0.311 24 A C -1.251 176.150 177.584 -0.305 0.000 1.068 24 A CA -0.493 51.234 52.037 -0.517 0.000 0.744 24 A CB 1.678 20.408 19.000 -0.451 0.000 1.239 24 A HN 0.931 nan 8.150 nan 0.000 0.435 25 V N -0.425 119.306 119.914 -0.305 0.000 2.876 25 V HA 0.989 5.109 4.120 -0.000 0.000 0.312 25 V C 0.070 176.028 176.094 -0.227 0.000 1.085 25 V CA -0.111 62.062 62.300 -0.212 0.000 0.945 25 V CB 1.478 33.248 31.823 -0.090 0.000 1.017 25 V HN 1.487 nan 8.190 nan 0.000 0.428 26 G N 1.964 110.471 108.800 -0.488 0.000 2.495 26 G HA2 0.726 4.686 3.960 -0.000 0.000 0.318 26 G HA3 0.726 4.686 3.960 -0.000 0.000 0.318 26 G C -2.025 172.549 174.900 -0.543 0.000 1.257 26 G CA -0.686 43.945 45.100 -0.782 0.000 0.962 26 G HN 0.696 nan 8.290 nan 0.000 0.483 27 Y N 0.125 120.447 120.300 0.037 0.000 2.477 27 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 27 Y C -0.223 175.958 175.900 0.469 0.000 0.981 27 Y CA -0.777 57.541 58.100 0.364 0.000 1.033 27 Y CB 2.950 41.599 38.460 0.314 0.000 1.245 27 Y HN 0.376 nan 8.280 nan 0.000 0.455 28 V N 4.404 124.683 119.914 0.609 0.000 2.357 28 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 28 V C -0.266 176.079 176.094 0.420 0.000 1.018 28 V CA -0.657 61.875 62.300 0.387 0.000 0.841 28 V CB 0.757 32.689 31.823 0.182 0.000 0.991 28 V HN 0.988 nan 8.190 nan 0.000 0.437 29 D N 3.453 124.064 120.400 0.351 0.000 3.845 29 D HA -0.225 4.415 4.640 -0.000 0.000 0.144 29 D C 0.505 177.018 176.300 0.355 0.000 0.889 29 D CA 1.736 55.917 54.000 0.302 0.000 1.096 29 D CB -0.351 40.649 40.800 0.332 0.000 0.515 29 D HN 0.683 nan 8.370 nan 0.000 0.525 30 D N 0.539 121.191 120.400 0.421 0.000 2.388 30 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 30 D C -0.338 176.449 176.300 0.811 0.000 1.133 30 D CA 0.408 54.712 54.000 0.508 0.000 0.831 30 D CB 0.295 41.281 40.800 0.309 0.000 0.962 30 D HN 0.037 nan 8.370 nan 0.000 0.502 31 T N 1.013 116.010 114.554 0.739 0.000 2.772 31 T HA 0.169 4.519 4.350 -0.000 0.000 0.288 31 T C 0.031 174.925 174.700 0.324 0.000 0.994 31 T CA -0.527 61.885 62.100 0.519 0.000 0.951 31 T CB 2.262 71.401 68.868 0.452 0.000 0.933 31 T HN -0.027 nan 8.240 nan 0.000 0.447 32 Q N 2.743 122.481 119.800 -0.103 0.000 2.332 32 Q HA 0.268 4.608 4.340 -0.000 0.000 0.263 32 Q C -0.096 175.792 176.000 -0.187 0.000 0.979 32 Q CA -0.035 55.405 55.803 -0.605 0.000 0.885 32 Q CB 0.335 28.622 28.738 -0.752 0.000 1.218 32 Q HN 0.850 nan 8.270 nan 0.000 0.405 33 F N 2.411 122.147 119.950 -0.358 0.000 2.834 33 F HA 0.325 4.852 4.527 -0.000 0.000 0.332 33 F C -0.506 175.123 175.800 -0.284 0.000 1.056 33 F CA -0.374 57.371 58.000 -0.425 0.000 1.178 33 F CB 0.513 39.139 39.000 -0.623 0.000 1.037 33 F HN 0.225 nan 8.300 nan 0.000 0.580 34 V N 0.457 119.898 119.914 -0.789 0.000 3.159 34 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 34 V C -1.002 174.903 176.094 -0.315 0.000 1.190 34 V CA -1.200 60.860 62.300 -0.400 0.000 1.037 34 V CB 1.910 33.559 31.823 -0.290 0.000 1.060 34 V HN 0.578 nan 8.190 nan 0.000 0.437 35 R N 1.240 121.667 120.500 -0.123 0.000 2.707 35 R HA 0.810 5.150 4.340 -0.000 0.000 0.272 35 R C -2.311 174.027 176.300 0.064 0.000 1.011 35 R CA -0.633 55.418 56.100 -0.082 0.000 0.893 35 R CB 2.092 32.317 30.300 -0.125 0.000 1.233 35 R HN 0.852 nan 8.270 nan 0.000 0.464 36 F N 1.772 121.672 119.950 -0.082 0.000 2.539 36 F HA 0.452 4.979 4.527 0.000 0.000 0.318 36 F C -1.489 174.275 175.800 -0.060 0.000 1.135 36 F CA -0.508 57.491 58.000 -0.002 0.000 0.915 36 F CB 2.180 41.248 39.000 0.113 0.000 1.176 36 F HN 0.719 nan 8.300 nan 0.000 0.440 37 D N 2.742 122.997 120.400 -0.242 0.000 2.620 37 D HA 0.179 4.819 4.640 -0.000 0.000 0.252 37 D C 0.614 176.834 176.300 -0.133 0.000 1.207 37 D CA -0.060 53.875 54.000 -0.108 0.000 0.884 37 D CB 2.105 42.836 40.800 -0.115 0.000 1.262 37 D HN 0.501 nan 8.370 nan 0.000 0.552 38 S N 2.569 118.338 115.700 0.116 0.000 2.400 38 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 38 S C 0.946 175.567 174.600 0.035 0.000 1.025 38 S CA 0.998 59.282 58.200 0.140 0.000 0.993 38 S CB 0.036 63.407 63.200 0.284 0.000 0.808 38 S HN 0.425 nan 8.310 nan 0.000 0.478 39 D N 1.950 122.359 120.400 0.015 0.000 2.340 39 D HA 0.450 5.090 4.640 -0.000 0.000 0.220 39 D C 0.800 177.074 176.300 -0.044 0.000 1.039 39 D CA 0.543 54.539 54.000 -0.007 0.000 0.866 39 D CB 0.097 40.900 40.800 0.004 0.000 0.913 39 D HN 0.605 nan 8.370 nan 0.000 0.523 40 A N 0.357 123.126 122.820 -0.084 0.000 2.313 40 A HA 0.553 4.873 4.320 -0.000 0.000 0.261 40 A C 1.465 178.986 177.584 -0.106 0.000 1.090 40 A CA 0.248 52.222 52.037 -0.106 0.000 0.807 40 A CB 0.663 19.572 19.000 -0.151 0.000 1.055 40 A HN 0.110 nan 8.150 nan 0.000 0.492 41 A N 0.255 123.018 122.820 -0.095 0.000 2.067 41 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 41 A C 2.338 179.865 177.584 -0.095 0.000 1.156 41 A CA 1.836 53.825 52.037 -0.080 0.000 0.683 41 A CB -0.791 18.170 19.000 -0.066 0.000 0.808 41 A HN 1.012 nan 8.150 nan 0.000 0.455 42 S N -1.501 114.121 115.700 -0.130 0.000 2.343 42 S HA -0.257 4.213 4.470 -0.000 0.000 0.219 42 S C 1.367 175.892 174.600 -0.124 0.000 1.033 42 S CA 2.030 60.150 58.200 -0.134 0.000 1.014 42 S CB -0.213 62.886 63.200 -0.168 0.000 0.915 42 S HN 0.688 nan 8.310 nan 0.000 0.435 43 Q N -1.178 118.499 119.800 -0.206 0.000 2.360 43 Q HA -0.152 4.188 4.340 -0.000 0.000 0.192 43 Q C -0.813 175.157 176.000 -0.051 0.000 0.615 43 Q CA 1.010 56.718 55.803 -0.159 0.000 1.355 43 Q CB -1.040 27.689 28.738 -0.016 0.000 1.324 43 Q HN 0.531 nan 8.270 nan 0.000 0.885 44 K N 0.067 120.410 120.400 -0.094 0.000 2.295 44 K HA 0.523 4.843 4.320 -0.000 0.000 0.239 44 K C -0.450 176.245 176.600 0.159 0.000 0.991 44 K CA -0.983 55.386 56.287 0.136 0.000 0.845 44 K CB 1.128 33.676 32.500 0.081 0.000 1.197 44 K HN 0.082 nan 8.250 nan 0.000 0.441 45 M N 2.618 122.502 119.600 0.474 0.000 2.228 45 M HA 0.015 4.495 4.480 -0.000 0.000 0.351 45 M C -0.529 175.943 176.300 0.285 0.000 1.233 45 M CA 0.827 56.427 55.300 0.499 0.000 1.129 45 M CB 0.278 33.209 32.600 0.551 0.000 1.604 45 M HN 0.461 nan 8.290 nan 0.000 0.457 46 E N 5.821 126.100 120.200 0.132 0.000 2.336 46 E HA 0.655 5.005 4.350 -0.000 0.000 0.267 46 E C -2.973 173.607 176.600 -0.034 0.000 0.906 46 E CA -2.388 53.946 56.400 -0.109 0.000 0.781 46 E CB 1.197 30.780 29.700 -0.194 0.000 1.261 46 E HN 0.392 nan 8.360 nan 0.000 0.436 47 P HA 0.122 nan 4.420 nan 0.000 0.271 47 P C -0.214 177.012 177.300 -0.123 0.000 1.216 47 P CA -0.372 62.711 63.100 -0.028 0.000 0.776 47 P CB 0.750 32.387 31.700 -0.106 0.000 0.881 48 R N 0.865 121.271 120.500 -0.157 0.000 2.549 48 R HA 0.515 4.855 4.340 -0.000 0.000 0.344 48 R C 0.094 176.261 176.300 -0.220 0.000 0.979 48 R CA -0.323 55.663 56.100 -0.190 0.000 1.140 48 R CB 0.540 30.710 30.300 -0.216 0.000 1.377 48 R HN 0.546 nan 8.270 nan 0.000 0.541 49 A N 0.930 123.559 122.820 -0.319 0.000 2.486 49 A HA 0.612 4.932 4.320 -0.000 0.000 0.300 49 A C -2.307 174.991 177.584 -0.476 0.000 1.048 49 A CA -1.214 50.558 52.037 -0.442 0.000 0.696 49 A CB 1.983 20.527 19.000 -0.759 0.000 1.278 49 A HN -0.184 nan 8.150 nan 0.000 0.405 50 P HA -0.151 nan 4.420 nan 0.000 0.216 50 P C 1.453 178.703 177.300 -0.083 0.000 1.150 50 P CA 1.725 64.748 63.100 -0.129 0.000 0.837 50 P CB -0.065 31.624 31.700 -0.018 0.000 0.786 51 W N -0.919 120.389 121.300 0.015 0.000 2.465 51 W HA -0.012 4.648 4.660 -0.000 0.000 0.268 51 W C 1.272 177.798 176.519 0.013 0.000 1.242 51 W CA 0.068 57.416 57.345 0.005 0.000 1.248 51 W CB -1.474 27.973 29.460 -0.023 0.000 1.118 51 W HN -0.080 nan 8.180 nan 0.000 0.587 52 I N 1.970 122.338 120.570 -0.338 0.000 3.111 52 I HA -0.112 4.058 4.170 -0.000 0.000 0.272 52 I C 2.038 178.252 176.117 0.163 0.000 1.268 52 I CA 1.100 62.312 61.300 -0.146 0.000 1.467 52 I CB -0.403 37.426 38.000 -0.284 0.000 1.087 52 I HN -0.067 nan 8.210 nan 0.000 0.467 53 E N -0.382 119.907 120.200 0.148 0.000 2.427 53 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 53 E C 1.791 178.512 176.600 0.202 0.000 1.028 53 E CA 0.338 56.871 56.400 0.222 0.000 0.864 53 E CB -0.033 29.712 29.700 0.076 0.000 0.813 53 E HN 0.634 nan 8.360 nan 0.000 0.514 54 Q N 0.804 120.694 119.800 0.150 0.000 2.226 54 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 54 Q C 0.307 176.367 176.000 0.099 0.000 0.975 54 Q CA 0.624 56.498 55.803 0.118 0.000 0.866 54 Q CB 0.119 28.924 28.738 0.113 0.000 0.915 54 Q HN 0.203 nan 8.270 nan 0.000 0.440 55 E N 0.862 121.091 120.200 0.048 0.000 2.413 55 E HA 0.110 4.460 4.350 -0.000 0.000 0.263 55 E C 0.222 176.922 176.600 0.166 0.000 1.015 55 E CA 0.239 56.581 56.400 -0.096 0.000 0.916 55 E CB 0.583 29.827 29.700 -0.760 0.000 0.947 55 E HN 0.214 nan 8.360 nan 0.000 0.440 56 G N 2.260 111.150 108.800 0.150 0.000 2.557 56 G HA2 0.216 4.176 3.960 -0.000 0.000 0.292 56 G HA3 0.216 4.176 3.960 -0.000 0.000 0.292 56 G C -1.623 173.499 174.900 0.370 0.000 1.237 56 G CA -1.014 44.232 45.100 0.243 0.000 0.978 56 G HN 0.270 nan 8.290 nan 0.000 0.498 57 P HA -0.087 nan 4.420 nan 0.000 0.217 57 P C 1.482 178.952 177.300 0.282 0.000 1.148 57 P CA 1.014 64.310 63.100 0.327 0.000 0.828 57 P CB 0.285 32.105 31.700 0.200 0.000 0.783 58 E N -1.441 118.885 120.200 0.210 0.000 2.107 58 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 58 E C 2.043 178.729 176.600 0.144 0.000 0.982 58 E CA 0.939 57.432 56.400 0.154 0.000 0.809 58 E CB -1.169 28.602 29.700 0.119 0.000 0.756 58 E HN 0.397 nan 8.360 nan 0.000 0.459 59 Y N 0.219 120.521 120.300 0.004 0.000 2.114 59 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 59 Y C 2.053 177.870 175.900 -0.140 0.000 1.143 59 Y CA 1.858 59.883 58.100 -0.124 0.000 1.135 59 Y CB -0.556 37.728 38.460 -0.292 0.000 0.980 59 Y HN -0.017 nan 8.280 nan 0.000 0.499 60 W N 0.964 122.424 121.300 0.267 0.000 2.358 60 W HA -0.201 4.459 4.660 -0.000 0.000 0.303 60 W C 2.229 178.784 176.519 0.060 0.000 1.208 60 W CA 1.134 58.572 57.345 0.155 0.000 1.274 60 W CB -0.451 29.128 29.460 0.199 0.000 1.138 60 W HN 0.089 nan 8.180 nan 0.000 0.515 61 D N -0.287 120.268 120.400 0.258 0.000 2.097 61 D HA -0.252 4.388 4.640 -0.000 0.000 0.195 61 D C 1.991 178.337 176.300 0.077 0.000 0.989 61 D CA 1.713 55.808 54.000 0.158 0.000 0.827 61 D CB -0.909 39.968 40.800 0.128 0.000 0.966 61 D HN 0.295 nan 8.370 nan 0.000 0.456 62 Q N 0.523 120.331 119.800 0.014 0.000 2.020 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 62 Q C 1.667 177.617 176.000 -0.082 0.000 0.982 62 Q CA 1.249 57.027 55.803 -0.040 0.000 0.838 62 Q CB 0.113 28.812 28.738 -0.066 0.000 0.899 62 Q HN 0.119 nan 8.270 nan 0.000 0.423 63 E N 0.031 120.115 120.200 -0.193 0.000 2.150 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 63 E C 2.039 178.647 176.600 0.014 0.000 0.985 63 E CA 1.431 57.733 56.400 -0.163 0.000 0.814 63 E CB -0.323 29.143 29.700 -0.391 0.000 0.752 63 E HN 0.418 nan 8.360 nan 0.000 0.466 64 T N 1.238 115.859 114.554 0.113 0.000 2.746 64 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 64 T C 1.916 176.654 174.700 0.063 0.000 1.039 64 T CA 0.917 63.132 62.100 0.191 0.000 1.142 64 T CB -0.037 68.991 68.868 0.265 0.000 0.866 64 T HN 0.138 nan 8.240 nan 0.000 0.444 65 R N 1.083 121.604 120.500 0.034 0.000 2.081 65 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 65 R C 2.377 178.643 176.300 -0.057 0.000 1.131 65 R CA 1.280 57.376 56.100 -0.007 0.000 0.960 65 R CB -0.386 29.912 30.300 -0.003 0.000 0.856 65 R HN 0.352 nan 8.270 nan 0.000 0.436 66 N N 0.342 119.009 118.700 -0.056 0.000 2.104 66 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 66 N C 1.722 177.185 175.510 -0.078 0.000 1.024 66 N CA 1.313 54.326 53.050 -0.061 0.000 0.853 66 N CB -0.125 38.333 38.487 -0.049 0.000 1.008 66 N HN 0.137 nan 8.380 nan 0.000 0.424 67 M N 1.034 120.541 119.600 -0.155 0.000 2.132 67 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 67 M C 1.799 177.764 176.300 -0.559 0.000 1.065 67 M CA 1.175 56.264 55.300 -0.353 0.000 1.122 67 M CB -0.780 31.383 32.600 -0.728 0.000 1.365 67 M HN 0.090 nan 8.290 nan 0.000 0.411 68 K N 0.069 120.196 120.400 -0.455 0.000 2.057 68 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 68 K C 2.115 178.580 176.600 -0.224 0.000 1.049 68 K CA 1.430 57.549 56.287 -0.280 0.000 0.931 68 K CB -0.219 32.234 32.500 -0.078 0.000 0.714 68 K HN 0.281 nan 8.250 nan 0.000 0.440 69 A N 0.691 123.411 122.820 -0.167 0.000 1.873 69 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 69 A C 1.938 179.412 177.584 -0.182 0.000 1.186 69 A CA 1.735 53.684 52.037 -0.147 0.000 0.616 69 A CB -0.806 18.127 19.000 -0.112 0.000 0.823 69 A HN 0.430 nan 8.150 nan 0.000 0.442 70 H N -0.767 118.135 119.070 -0.279 0.000 2.387 70 H HA -0.099 4.457 4.556 0.000 0.000 0.299 70 H C 2.459 177.499 175.328 -0.481 0.000 1.090 70 H CA 1.730 57.593 56.048 -0.307 0.000 1.332 70 H CB 0.030 29.660 29.762 -0.220 0.000 1.386 70 H HN 0.463 nan 8.280 nan 0.000 0.516 71 S N -0.252 115.057 115.700 -0.652 0.000 2.359 71 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 71 S C 2.032 176.360 174.600 -0.454 0.000 1.035 71 S CA 1.789 59.321 58.200 -1.114 0.000 1.018 71 S CB -0.182 62.364 63.200 -1.089 0.000 0.876 71 S HN 0.619 nan 8.310 nan 0.000 0.448 72 Q N -0.496 119.120 119.800 -0.307 0.000 2.167 72 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 72 Q C 2.220 178.117 176.000 -0.172 0.000 0.970 72 Q CA 1.597 57.288 55.803 -0.186 0.000 0.855 72 Q CB -0.323 28.330 28.738 -0.142 0.000 0.911 72 Q HN 0.508 nan 8.270 nan 0.000 0.438 73 T N 1.059 115.482 114.554 -0.219 0.000 2.777 73 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 73 T C 1.039 175.633 174.700 -0.177 0.000 1.040 73 T CA 1.392 63.365 62.100 -0.212 0.000 1.141 73 T CB -0.155 68.533 68.868 -0.299 0.000 0.868 73 T HN 0.217 nan 8.240 nan 0.000 0.444 74 D N 0.517 120.815 120.400 -0.171 0.000 2.183 74 D HA -0.010 4.630 4.640 -0.000 0.000 0.203 74 D C 2.185 178.469 176.300 -0.027 0.000 0.969 74 D CA 0.657 54.626 54.000 -0.051 0.000 0.842 74 D CB -0.233 40.630 40.800 0.105 0.000 0.957 74 D HN 0.303 nan 8.370 nan 0.000 0.484 75 R N 0.795 121.264 120.500 -0.051 0.000 2.075 75 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 75 R C 2.053 178.322 176.300 -0.051 0.000 1.126 75 R CA 1.471 57.554 56.100 -0.027 0.000 0.963 75 R CB -0.144 30.134 30.300 -0.036 0.000 0.858 75 R HN 0.077 nan 8.270 nan 0.000 0.435 76 A N 1.270 124.042 122.820 -0.081 0.000 1.877 76 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 76 A C 1.789 179.297 177.584 -0.127 0.000 1.186 76 A CA 1.768 53.748 52.037 -0.096 0.000 0.620 76 A CB -0.667 18.274 19.000 -0.099 0.000 0.822 76 A HN 0.439 nan 8.150 nan 0.000 0.443 77 N N 0.014 118.634 118.700 -0.134 0.000 2.223 77 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 77 N C 1.571 176.951 175.510 -0.217 0.000 1.016 77 N CA 1.064 53.998 53.050 -0.193 0.000 0.863 77 N CB -0.496 37.891 38.487 -0.167 0.000 0.983 77 N HN 0.520 nan 8.380 nan 0.000 0.429 78 L N 0.054 121.214 121.223 -0.105 0.000 2.046 78 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 78 L C 2.383 179.204 176.870 -0.081 0.000 1.077 78 L CA 1.385 56.203 54.840 -0.037 0.000 0.747 78 L CB -0.784 41.315 42.059 0.068 0.000 0.896 78 L HN 0.211 nan 8.230 nan 0.000 0.432 79 G N -1.213 107.532 108.800 -0.092 0.000 2.418 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 79 G C 1.581 176.364 174.900 -0.194 0.000 1.158 79 G CA 1.230 46.268 45.100 -0.103 0.000 0.771 79 G HN 0.257 nan 8.290 nan 0.000 0.545 80 T N 1.273 115.652 114.554 -0.292 0.000 2.746 80 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 80 T C 2.402 176.689 174.700 -0.689 0.000 1.039 80 T CA 0.856 62.649 62.100 -0.513 0.000 1.142 80 T CB -0.180 68.350 68.868 -0.564 0.000 0.866 80 T HN 0.129 nan 8.240 nan 0.000 0.444 81 L N 0.425 121.317 121.223 -0.552 0.000 2.109 81 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 81 L C 2.830 179.593 176.870 -0.178 0.000 1.086 81 L CA 1.109 55.645 54.840 -0.506 0.000 0.760 81 L CB -0.528 40.995 42.059 -0.893 0.000 0.910 81 L HN 0.184 nan 8.230 nan 0.000 0.437 82 R N 0.504 120.915 120.500 -0.148 0.000 2.091 82 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 82 R C 2.189 178.483 176.300 -0.009 0.000 1.136 82 R CA 1.667 57.739 56.100 -0.046 0.000 0.959 82 R CB -0.410 29.867 30.300 -0.037 0.000 0.856 82 R HN 0.366 nan 8.270 nan 0.000 0.437 83 G N -0.344 108.406 108.800 -0.084 0.000 2.414 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 83 G C 0.951 175.878 174.900 0.046 0.000 1.188 83 G CA 0.495 45.569 45.100 -0.043 0.000 0.783 83 G HN 0.273 nan 8.290 nan 0.000 0.537 84 Y N 0.172 120.381 120.300 -0.151 0.000 2.165 84 Y HA -0.078 4.472 4.550 0.000 0.000 0.286 84 Y C 2.465 178.216 175.900 -0.248 0.000 1.155 84 Y CA 0.320 58.267 58.100 -0.255 0.000 1.164 84 Y CB -0.992 37.207 38.460 -0.435 0.000 0.978 84 Y HN 0.297 nan 8.280 nan 0.000 0.513 85 Y N 0.024 120.392 120.300 0.113 0.000 2.546 85 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 85 Y C 0.609 176.538 175.900 0.050 0.000 1.158 85 Y CA 0.090 58.235 58.100 0.075 0.000 1.307 85 Y CB -0.517 37.993 38.460 0.084 0.000 1.036 85 Y HN 0.147 nan 8.280 nan 0.000 0.532 86 N N 1.087 119.880 118.700 0.154 0.000 2.740 86 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 86 N C -0.680 174.892 175.510 0.103 0.000 1.062 86 N CA 0.668 53.779 53.050 0.102 0.000 0.704 86 N CB -1.428 37.108 38.487 0.082 0.000 0.968 86 N HN 0.525 nan 8.380 nan 0.000 0.547 87 Q N 0.197 120.060 119.800 0.104 0.000 2.260 87 Q HA 0.406 4.746 4.340 -0.000 0.000 0.242 87 Q C 0.813 176.864 176.000 0.085 0.000 0.932 87 Q CA -0.444 55.413 55.803 0.089 0.000 0.891 87 Q CB 0.998 29.757 28.738 0.036 0.000 1.222 87 Q HN 0.415 nan 8.270 nan 0.000 0.453 88 S N -0.061 115.700 115.700 0.102 0.000 2.600 88 S HA -0.026 4.444 4.470 -0.000 0.000 0.265 88 S C 0.817 175.480 174.600 0.106 0.000 1.325 88 S CA -0.027 58.226 58.200 0.088 0.000 1.002 88 S CB 0.690 63.936 63.200 0.076 0.000 0.921 88 S HN 0.804 nan 8.310 nan 0.000 0.554 89 E N 0.060 120.307 120.200 0.077 0.000 2.371 89 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 89 E C 0.883 177.528 176.600 0.075 0.000 1.012 89 E CA 0.914 57.359 56.400 0.076 0.000 0.860 89 E CB -0.330 29.399 29.700 0.049 0.000 0.811 89 E HN 0.837 nan 8.360 nan 0.000 0.502 90 D N 1.611 122.050 120.400 0.064 0.000 2.289 90 D HA 0.001 4.641 4.640 -0.000 0.000 0.207 90 D C 1.000 177.316 176.300 0.027 0.000 0.966 90 D CA 0.668 54.693 54.000 0.041 0.000 0.868 90 D CB -0.194 40.622 40.800 0.028 0.000 0.943 90 D HN 0.147 nan 8.370 nan 0.000 0.514 91 G N -0.473 108.349 108.800 0.037 0.000 2.504 91 G HA2 0.402 4.362 3.960 -0.000 0.000 0.288 91 G HA3 0.402 4.362 3.960 -0.000 0.000 0.288 91 G C -0.690 174.139 174.900 -0.118 0.000 1.182 91 G CA -0.446 44.619 45.100 -0.058 0.000 0.894 91 G HN 0.187 nan 8.290 nan 0.000 0.521 92 S N -0.409 115.138 115.700 -0.254 0.000 2.541 92 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 92 S C -0.584 173.703 174.600 -0.522 0.000 1.196 92 S CA -0.761 57.306 58.200 -0.222 0.000 1.062 92 S CB 0.438 63.568 63.200 -0.118 0.000 1.009 92 S HN 0.582 nan 8.310 nan 0.000 0.502 93 H N 1.372 120.434 119.070 -0.013 0.000 2.928 93 H HA 0.503 5.059 4.556 -0.000 0.000 0.371 93 H C -0.855 174.465 175.328 -0.013 0.000 1.186 93 H CA -0.592 55.411 56.048 -0.075 0.000 1.134 93 H CB 1.995 31.747 29.762 -0.017 0.000 1.824 93 H HN 0.549 nan 8.280 nan 0.000 0.554 94 T N 2.252 116.834 114.554 0.046 0.000 2.886 94 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 94 T C 0.150 174.961 174.700 0.186 0.000 1.012 94 T CA -0.573 61.584 62.100 0.094 0.000 0.982 94 T CB 1.313 70.197 68.868 0.027 0.000 1.018 94 T HN 0.295 nan 8.240 nan 0.000 0.451 95 I N 2.752 123.468 120.570 0.243 0.000 2.433 95 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 95 I C -0.270 176.004 176.117 0.262 0.000 1.001 95 I CA -0.762 60.698 61.300 0.268 0.000 1.119 95 I CB 1.981 40.119 38.000 0.231 0.000 1.289 95 I HN 0.451 nan 8.210 nan 0.000 0.438 96 Q N 6.218 126.178 119.800 0.267 0.000 2.356 96 Q HA 0.702 5.042 4.340 -0.000 0.000 0.270 96 Q C -1.274 174.930 176.000 0.340 0.000 1.058 96 Q CA -0.610 55.371 55.803 0.297 0.000 0.802 96 Q CB 3.419 32.304 28.738 0.246 0.000 1.303 96 Q HN 0.509 nan 8.270 nan 0.000 0.444 97 I N 2.393 123.215 120.570 0.420 0.000 2.533 97 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 97 I C -1.013 175.379 176.117 0.459 0.000 1.056 97 I CA -0.805 60.766 61.300 0.452 0.000 1.057 97 I CB 1.969 40.250 38.000 0.468 0.000 1.240 97 I HN 0.455 nan 8.210 nan 0.000 0.423 98 M N 8.107 127.913 119.600 0.344 0.000 2.326 98 M HA 0.503 4.983 4.480 -0.000 0.000 0.306 98 M C -2.046 174.414 176.300 0.266 0.000 1.054 98 M CA -0.458 54.913 55.300 0.119 0.000 0.922 98 M CB 1.829 34.413 32.600 -0.027 0.000 1.632 98 M HN 0.586 nan 8.290 nan 0.000 0.436 99 Y N 1.758 122.191 120.300 0.222 0.000 2.615 99 Y HA 0.951 5.501 4.550 -0.000 0.000 0.341 99 Y C -0.537 175.562 175.900 0.332 0.000 1.089 99 Y CA -0.537 57.753 58.100 0.317 0.000 1.049 99 Y CB 1.118 39.804 38.460 0.376 0.000 1.296 99 Y HN 0.971 nan 8.280 nan 0.000 0.470 100 G N -0.690 108.540 108.800 0.717 0.000 2.324 100 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 100 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 100 G C -1.641 173.589 174.900 0.549 0.000 1.297 100 G CA -0.435 45.020 45.100 0.591 0.000 0.853 100 G HN 1.658 nan 8.290 nan 0.000 0.535 101 c N -1.008 117.847 118.600 0.425 0.000 3.090 101 c HA 0.910 5.480 4.570 -0.000 0.000 0.305 101 c C -1.411 172.824 174.090 0.242 0.000 1.292 101 c CA -1.257 55.274 56.329 0.337 0.000 1.482 101 c CB 1.786 44.488 42.510 0.320 0.000 1.897 101 c HN 0.747 nan 8.230 nan 0.000 0.469 102 D N 1.163 121.621 120.400 0.096 0.000 2.362 102 D HA 0.653 5.293 4.640 -0.000 0.000 0.247 102 D C -0.167 176.094 176.300 -0.065 0.000 1.050 102 D CA -0.055 53.970 54.000 0.042 0.000 0.839 102 D CB 2.140 42.956 40.800 0.027 0.000 1.283 102 D HN 0.900 nan 8.370 nan 0.000 0.477 103 V N -1.313 118.613 119.914 0.020 0.000 2.960 103 V HA 0.955 5.075 4.120 -0.000 0.000 0.315 103 V C 0.606 176.714 176.094 0.024 0.000 1.087 103 V CA -0.838 61.473 62.300 0.019 0.000 0.982 103 V CB 1.568 33.435 31.823 0.074 0.000 1.039 103 V HN 0.487 nan 8.190 nan 0.000 0.437 104 G N 0.921 109.729 108.800 0.013 0.000 2.588 104 G HA2 0.517 4.477 3.960 -0.000 0.000 0.281 104 G HA3 0.517 4.477 3.960 -0.000 0.000 0.281 104 G C -1.341 173.589 174.900 0.050 0.000 1.236 104 G CA -0.857 44.248 45.100 0.010 0.000 0.969 104 G HN 0.692 nan 8.290 nan 0.000 0.504 105 P HA -0.028 nan 4.420 nan 0.000 0.223 105 P C 0.356 177.689 177.300 0.057 0.000 1.144 105 P CA 1.118 64.252 63.100 0.058 0.000 0.783 105 P CB 0.390 32.103 31.700 0.022 0.000 0.771 106 D N -1.412 119.010 120.400 0.037 0.000 2.501 106 D HA 0.213 4.853 4.640 -0.000 0.000 0.226 106 D C 1.286 177.600 176.300 0.025 0.000 1.198 106 D CA 0.256 54.271 54.000 0.025 0.000 0.830 106 D CB 0.341 41.150 40.800 0.016 0.000 1.014 106 D HN 0.127 nan 8.370 nan 0.000 0.496 107 G N 2.069 110.892 108.800 0.038 0.000 2.179 107 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 107 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 107 G C 0.600 175.530 174.900 0.049 0.000 0.977 107 G CA -0.247 44.874 45.100 0.035 0.000 0.641 107 G HN 0.294 nan 8.290 nan 0.000 0.533 108 R N 0.388 120.917 120.500 0.048 0.000 2.489 108 R HA 0.288 4.628 4.340 -0.000 0.000 0.287 108 R C 0.236 176.592 176.300 0.093 0.000 1.053 108 R CA -0.637 55.504 56.100 0.069 0.000 1.036 108 R CB -0.172 30.155 30.300 0.045 0.000 0.966 108 R HN 0.319 nan 8.270 nan 0.000 0.432 109 F N 5.480 125.424 119.950 -0.010 0.000 2.623 109 F HA -0.062 4.465 4.527 -0.000 0.000 0.383 109 F C 0.452 176.246 175.800 -0.010 0.000 1.077 109 F CA 0.469 58.462 58.000 -0.011 0.000 1.268 109 F CB 0.545 39.528 39.000 -0.028 0.000 1.053 109 F HN 0.563 nan 8.300 nan 0.000 0.571 110 L N 5.126 125.911 121.223 -0.731 0.000 2.349 110 L HA 0.293 4.633 4.340 -0.000 0.000 0.200 110 L C 0.325 176.626 176.870 -0.949 0.000 1.064 110 L CA 0.081 54.571 54.840 -0.584 0.000 0.821 110 L CB -0.088 41.791 42.059 -0.301 0.000 1.027 110 L HN 0.722 nan 8.230 nan 0.000 0.476 111 R N -1.190 118.499 120.500 -1.352 0.000 2.774 111 R HA 0.582 4.922 4.340 -0.000 0.000 0.279 111 R C -1.185 174.759 176.300 -0.594 0.000 1.022 111 R CA -0.664 54.823 56.100 -1.021 0.000 0.855 111 R CB 0.795 30.763 30.300 -0.554 0.000 1.279 111 R HN -0.102 nan 8.270 nan 0.000 0.485 112 G N 0.091 108.762 108.800 -0.215 0.000 2.605 112 G HA2 0.731 4.691 3.960 -0.000 0.000 0.296 112 G HA3 0.731 4.691 3.960 -0.000 0.000 0.296 112 G C -1.878 172.846 174.900 -0.293 0.000 1.304 112 G CA -0.836 44.265 45.100 0.003 0.000 0.941 112 G HN 0.379 nan 8.290 nan 0.000 0.475 113 Y N -0.623 119.799 120.300 0.203 0.000 2.534 113 Y HA 0.784 5.334 4.550 -0.000 0.000 0.345 113 Y C 0.044 176.105 175.900 0.268 0.000 1.031 113 Y CA -1.152 57.063 58.100 0.191 0.000 1.022 113 Y CB 3.075 41.638 38.460 0.171 0.000 1.292 113 Y HN 0.630 nan 8.280 nan 0.000 0.459 114 R N 1.923 122.672 120.500 0.415 0.000 2.542 114 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 114 R C -2.200 174.356 176.300 0.427 0.000 1.167 114 R CA -0.621 55.739 56.100 0.434 0.000 1.000 114 R CB 1.064 31.576 30.300 0.354 0.000 1.229 114 R HN 0.808 nan 8.270 nan 0.000 0.416 115 Q N 2.558 122.613 119.800 0.424 0.000 2.315 115 Q HA 0.472 4.812 4.340 -0.000 0.000 0.273 115 Q C -1.406 174.825 176.000 0.385 0.000 1.053 115 Q CA -1.180 54.854 55.803 0.384 0.000 0.817 115 Q CB 3.031 31.956 28.738 0.312 0.000 1.326 115 Q HN 0.476 nan 8.270 nan 0.000 0.423 116 D N 0.967 121.600 120.400 0.388 0.000 2.646 116 D HA 0.681 5.321 4.640 -0.000 0.000 0.245 116 D C -1.284 175.239 176.300 0.372 0.000 1.099 116 D CA -0.350 53.877 54.000 0.380 0.000 0.849 116 D CB 1.970 43.020 40.800 0.416 0.000 1.448 116 D HN 0.596 nan 8.370 nan 0.000 0.489 117 A N 1.555 124.573 122.820 0.329 0.000 2.380 117 A HA 0.682 5.002 4.320 -0.000 0.000 0.315 117 A C -1.762 176.017 177.584 0.326 0.000 1.101 117 A CA -0.708 51.520 52.037 0.318 0.000 0.771 117 A CB 1.208 20.354 19.000 0.243 0.000 1.287 117 A HN 0.495 nan 8.150 nan 0.000 0.436 118 Y N 1.060 121.454 120.300 0.157 0.000 2.338 118 Y HA 0.423 4.973 4.550 -0.000 0.000 0.333 118 Y C -0.288 175.651 175.900 0.065 0.000 0.968 118 Y CA -0.981 57.162 58.100 0.072 0.000 1.123 118 Y CB 1.207 39.678 38.460 0.018 0.000 1.165 118 Y HN 0.895 nan 8.280 nan 0.000 0.452 119 D N 4.367 124.573 120.400 -0.324 0.000 2.837 119 D HA -0.186 4.454 4.640 -0.000 0.000 0.230 119 D C 1.125 177.372 176.300 -0.087 0.000 1.152 119 D CA 1.976 55.804 54.000 -0.287 0.000 0.736 119 D CB -1.196 39.335 40.800 -0.448 0.000 1.084 119 D HN 1.310 nan 8.370 nan 0.000 0.429 120 G N -0.835 107.968 108.800 0.005 0.000 2.159 120 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.256 120 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.256 120 G C 0.225 175.166 174.900 0.069 0.000 0.977 120 G CA 0.744 45.869 45.100 0.042 0.000 0.652 120 G HN 0.491 nan 8.290 nan 0.000 0.531 121 K N 0.451 120.909 120.400 0.098 0.000 2.375 121 K HA 0.475 4.795 4.320 -0.000 0.000 0.249 121 K C -0.739 175.977 176.600 0.194 0.000 0.942 121 K CA -1.110 55.250 56.287 0.122 0.000 0.806 121 K CB 1.328 33.887 32.500 0.098 0.000 1.227 121 K HN 0.032 nan 8.250 nan 0.000 0.430 122 D N 1.450 121.957 120.400 0.180 0.000 2.571 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.231 122 D C -0.085 176.378 176.300 0.272 0.000 1.133 122 D CA 0.816 54.942 54.000 0.210 0.000 0.862 122 D CB 0.367 41.261 40.800 0.155 0.000 1.179 122 D HN 0.482 nan 8.370 nan 0.000 0.474 123 Y N 2.448 122.852 120.300 0.173 0.000 2.740 123 Y HA 0.394 4.944 4.550 -0.000 0.000 0.257 123 Y C 0.148 176.109 175.900 0.101 0.000 1.064 123 Y CA 0.047 58.242 58.100 0.157 0.000 1.351 123 Y CB 0.626 39.191 38.460 0.174 0.000 1.439 123 Y HN 0.425 nan 8.280 nan 0.000 0.488 124 I N 0.715 121.368 120.570 0.139 0.000 2.827 124 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 124 I C -1.839 174.477 176.117 0.332 0.000 1.235 124 I CA -1.073 60.281 61.300 0.089 0.000 1.021 124 I CB 2.116 40.042 38.000 -0.123 0.000 1.259 124 I HN 0.187 nan 8.210 nan 0.000 0.427 125 A N 6.029 129.088 122.820 0.399 0.000 2.486 125 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 125 A C -1.681 176.192 177.584 0.482 0.000 1.048 125 A CA -0.521 51.777 52.037 0.434 0.000 0.696 125 A CB 1.641 20.812 19.000 0.284 0.000 1.278 125 A HN 0.616 nan 8.150 nan 0.000 0.405 126 L N 2.210 123.624 121.223 0.319 0.000 2.410 126 L HA 0.273 4.613 4.340 -0.000 0.000 0.273 126 L C 0.096 176.919 176.870 -0.078 0.000 1.152 126 L CA 0.060 54.777 54.840 -0.206 0.000 0.855 126 L CB -0.014 41.864 42.059 -0.301 0.000 1.129 126 L HN 0.717 nan 8.230 nan 0.000 0.463 127 N N 3.228 121.840 118.700 -0.146 0.000 2.381 127 N HA 0.059 4.799 4.740 -0.000 0.000 0.254 127 N C 0.780 176.238 175.510 -0.086 0.000 1.264 127 N CA -0.261 52.752 53.050 -0.062 0.000 0.942 127 N CB 0.414 38.871 38.487 -0.050 0.000 1.190 127 N HN 0.600 nan 8.380 nan 0.000 0.495 128 E N -0.017 120.148 120.200 -0.058 0.000 2.160 128 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 128 E C 0.587 177.145 176.600 -0.070 0.000 0.991 128 E CA 1.262 57.613 56.400 -0.081 0.000 0.810 128 E CB -0.048 29.614 29.700 -0.062 0.000 0.742 128 E HN 0.590 nan 8.360 nan 0.000 0.466 129 D N 0.646 121.008 120.400 -0.064 0.000 2.350 129 D HA -0.159 4.481 4.640 -0.000 0.000 0.216 129 D C 0.849 177.103 176.300 -0.076 0.000 0.968 129 D CA 0.358 54.326 54.000 -0.054 0.000 0.894 129 D CB -0.332 40.440 40.800 -0.046 0.000 0.909 129 D HN 0.211 nan 8.370 nan 0.000 0.520 130 L N -1.640 119.510 121.223 -0.121 0.000 4.040 130 L HA -0.280 4.060 4.340 -0.000 0.000 0.410 130 L C 0.769 177.522 176.870 -0.196 0.000 1.187 130 L CA 0.507 55.248 54.840 -0.165 0.000 0.956 130 L CB -1.671 40.334 42.059 -0.089 0.000 2.022 130 L HN 0.201 nan 8.230 nan 0.000 0.897 131 R N -0.926 119.454 120.500 -0.199 0.000 2.549 131 R HA 0.258 4.598 4.340 -0.000 0.000 0.361 131 R C 0.262 176.462 176.300 -0.167 0.000 0.969 131 R CA 0.728 56.740 56.100 -0.147 0.000 1.158 131 R CB 1.207 31.465 30.300 -0.070 0.000 1.456 131 R HN 0.475 nan 8.270 nan 0.000 0.540 132 S N -1.392 114.119 115.700 -0.315 0.000 2.611 132 S HA 0.554 5.024 4.470 -0.000 0.000 0.268 132 S C -1.699 172.653 174.600 -0.413 0.000 1.156 132 S CA -1.056 57.006 58.200 -0.230 0.000 0.817 132 S CB 1.282 64.453 63.200 -0.048 0.000 1.122 132 S HN 0.195 nan 8.310 nan 0.000 0.466 133 W N 0.104 121.454 121.300 0.083 0.000 2.864 133 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 133 W C -0.625 175.922 176.519 0.047 0.000 1.109 133 W CA -0.548 56.852 57.345 0.092 0.000 1.192 133 W CB 2.207 31.739 29.460 0.120 0.000 1.426 133 W HN 0.636 nan 8.180 nan 0.000 0.529 134 T N 2.266 117.002 114.554 0.302 0.000 2.786 134 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 134 T C -0.446 174.325 174.700 0.118 0.000 0.992 134 T CA -0.457 61.741 62.100 0.162 0.000 0.954 134 T CB 0.865 69.807 68.868 0.124 0.000 0.934 134 T HN 0.487 nan 8.240 nan 0.000 0.440 135 A N 2.179 125.010 122.820 0.019 0.000 2.276 135 A HA 0.732 5.052 4.320 -0.000 0.000 0.316 135 A C 1.349 178.875 177.584 -0.096 0.000 1.229 135 A CA -0.564 51.401 52.037 -0.120 0.000 0.851 135 A CB 0.473 19.355 19.000 -0.197 0.000 1.165 135 A HN 0.969 nan 8.150 nan 0.000 0.513 136 A N 2.300 125.055 122.820 -0.109 0.000 2.015 136 A HA 0.252 4.572 4.320 -0.000 0.000 0.219 136 A C 0.738 178.309 177.584 -0.021 0.000 1.163 136 A CA 1.830 53.852 52.037 -0.025 0.000 0.646 136 A CB -0.394 18.627 19.000 0.035 0.000 0.806 136 A HN 0.964 nan 8.150 nan 0.000 0.448 137 D N -4.498 115.856 120.400 -0.076 0.000 2.759 137 D HA 0.319 4.959 4.640 -0.000 0.000 0.321 137 D C 0.461 176.697 176.300 -0.106 0.000 1.267 137 D CA -0.646 53.336 54.000 -0.030 0.000 0.933 137 D CB -0.183 40.673 40.800 0.093 0.000 1.431 137 D HN -0.087 nan 8.370 nan 0.000 0.504 138 M N -0.084 119.468 119.600 -0.080 0.000 2.296 138 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 138 M C 1.833 177.985 176.300 -0.246 0.000 1.064 138 M CA 1.732 56.947 55.300 -0.141 0.000 1.109 138 M CB -0.330 32.211 32.600 -0.099 0.000 1.396 138 M HN 0.599 nan 8.290 nan 0.000 0.430 139 A N 0.418 123.072 122.820 -0.277 0.000 1.897 139 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 139 A C 2.357 179.728 177.584 -0.355 0.000 1.181 139 A CA 1.526 53.312 52.037 -0.419 0.000 0.620 139 A CB -0.813 17.815 19.000 -0.619 0.000 0.821 139 A HN 0.454 nan 8.150 nan 0.000 0.443 140 A N -0.612 121.929 122.820 -0.465 0.000 2.076 140 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 140 A C 2.034 179.311 177.584 -0.511 0.000 1.160 140 A CA 1.627 53.173 52.037 -0.819 0.000 0.653 140 A CB -0.524 17.818 19.000 -1.096 0.000 0.801 140 A HN 0.678 nan 8.150 nan 0.000 0.455 141 Q N -0.671 118.908 119.800 -0.369 0.000 2.230 141 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 141 Q C 1.876 177.691 176.000 -0.309 0.000 0.963 141 Q CA 1.116 56.748 55.803 -0.285 0.000 0.866 141 Q CB -0.237 28.377 28.738 -0.207 0.000 0.931 141 Q HN 0.777 nan 8.270 nan 0.000 0.452 142 I N 0.082 120.420 120.570 -0.386 0.000 2.163 142 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 142 I C 2.141 178.039 176.117 -0.366 0.000 1.081 142 I CA 1.216 62.271 61.300 -0.409 0.000 1.353 142 I CB -0.500 37.076 38.000 -0.706 0.000 1.054 142 I HN 0.165 nan 8.210 nan 0.000 0.407 143 T N 0.666 114.972 114.554 -0.414 0.000 2.720 143 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 143 T C 1.932 176.139 174.700 -0.823 0.000 1.037 143 T CA 1.625 63.336 62.100 -0.649 0.000 1.144 143 T CB -0.228 68.216 68.868 -0.706 0.000 0.864 143 T HN 0.296 nan 8.240 nan 0.000 0.444 144 K N 1.061 121.098 120.400 -0.604 0.000 2.026 144 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 144 K C 2.490 178.947 176.600 -0.238 0.000 1.048 144 K CA 1.514 57.536 56.287 -0.443 0.000 0.929 144 K CB -0.030 32.322 32.500 -0.247 0.000 0.713 144 K HN 0.283 nan 8.250 nan 0.000 0.439 145 R N 1.664 122.047 120.500 -0.196 0.000 2.096 145 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 145 R C 2.114 178.367 176.300 -0.078 0.000 1.127 145 R CA 1.988 58.022 56.100 -0.109 0.000 0.968 145 R CB -0.725 29.510 30.300 -0.108 0.000 0.861 145 R HN 0.298 nan 8.270 nan 0.000 0.440 146 K N -0.593 119.745 120.400 -0.103 0.000 2.155 146 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 146 K C 1.394 178.072 176.600 0.130 0.000 1.052 146 K CA 0.998 57.281 56.287 -0.007 0.000 0.948 146 K CB -0.311 32.186 32.500 -0.006 0.000 0.728 146 K HN 0.192 nan 8.250 nan 0.000 0.448 147 W N 2.600 123.771 121.300 -0.215 0.000 2.381 147 W HA 0.027 4.687 4.660 0.000 0.000 0.301 147 W C 1.984 178.444 176.519 -0.098 0.000 1.205 147 W CA 0.676 57.879 57.345 -0.237 0.000 1.285 147 W CB -0.567 28.544 29.460 -0.582 0.000 1.133 147 W HN 0.242 nan 8.180 nan 0.000 0.521 148 E N -0.193 120.100 120.200 0.155 0.000 2.077 148 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 148 E C 2.287 178.829 176.600 -0.098 0.000 0.989 148 E CA 1.481 57.953 56.400 0.119 0.000 0.800 148 E CB -0.437 29.332 29.700 0.115 0.000 0.746 148 E HN 0.135 nan 8.360 nan 0.000 0.452 149 A N 1.016 123.778 122.820 -0.098 0.000 1.972 149 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 149 A C 2.311 179.713 177.584 -0.304 0.000 1.169 149 A CA 1.470 53.397 52.037 -0.183 0.000 0.635 149 A CB -0.385 18.567 19.000 -0.081 0.000 0.810 149 A HN 0.241 nan 8.150 nan 0.000 0.446 150 V N -5.408 114.395 119.914 -0.185 0.000 3.596 150 V HA 0.193 4.313 4.120 -0.000 0.000 0.289 150 V C 0.501 176.575 176.094 -0.034 0.000 1.336 150 V CA 0.277 62.514 62.300 -0.104 0.000 1.137 150 V CB -1.576 30.231 31.823 -0.026 0.000 0.966 150 V HN 0.629 nan 8.190 nan 0.000 0.428 151 H N -0.245 118.875 119.070 0.083 0.000 2.756 151 H HA -0.212 4.344 4.556 0.000 0.000 0.315 151 H C 1.630 177.006 175.328 0.081 0.000 1.210 151 H CA 0.776 56.878 56.048 0.090 0.000 1.150 151 H CB -1.518 28.271 29.762 0.044 0.000 1.463 151 H HN 0.734 nan 8.280 nan 0.000 0.427 152 A N 0.436 123.355 122.820 0.166 0.000 1.972 152 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 152 A C 2.507 180.228 177.584 0.228 0.000 1.169 152 A CA 1.763 53.849 52.037 0.080 0.000 0.635 152 A CB -0.369 18.519 19.000 -0.187 0.000 0.810 152 A HN 0.651 nan 8.150 nan 0.000 0.446 153 A N -0.363 122.666 122.820 0.349 0.000 1.902 153 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 153 A C 2.069 179.654 177.584 0.002 0.000 1.181 153 A CA 1.751 53.822 52.037 0.055 0.000 0.623 153 A CB -0.457 18.443 19.000 -0.166 0.000 0.818 153 A HN 0.538 nan 8.150 nan 0.000 0.443 154 E N 0.288 120.518 120.200 0.050 0.000 2.085 154 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 154 E C 2.078 178.674 176.600 -0.006 0.000 0.994 154 E CA 1.807 58.212 56.400 0.008 0.000 0.801 154 E CB -0.277 29.434 29.700 0.017 0.000 0.743 154 E HN 0.795 nan 8.360 nan 0.000 0.453 155 Q N -0.335 119.469 119.800 0.007 0.000 2.050 155 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 155 Q C 2.333 178.325 176.000 -0.014 0.000 0.980 155 Q CA 1.057 56.848 55.803 -0.019 0.000 0.840 155 Q CB -0.142 28.565 28.738 -0.051 0.000 0.898 155 Q HN 0.096 nan 8.270 nan 0.000 0.424 156 R N 0.746 121.238 120.500 -0.014 0.000 2.081 156 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 156 R C 2.122 178.444 176.300 0.036 0.000 1.131 156 R CA 1.342 57.447 56.100 0.009 0.000 0.960 156 R CB -0.684 29.617 30.300 0.002 0.000 0.856 156 R HN 0.282 nan 8.270 nan 0.000 0.436 157 R N 0.699 121.182 120.500 -0.028 0.000 2.081 157 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 157 R C 2.158 178.402 176.300 -0.094 0.000 1.131 157 R CA 1.419 57.475 56.100 -0.074 0.000 0.960 157 R CB -0.211 30.030 30.300 -0.098 0.000 0.856 157 R HN 0.002 nan 8.270 nan 0.000 0.436 158 V N 0.526 120.406 119.914 -0.058 0.000 2.332 158 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 158 V C 2.025 178.097 176.094 -0.037 0.000 1.055 158 V CA 2.092 64.356 62.300 -0.060 0.000 1.038 158 V CB -0.755 31.048 31.823 -0.033 0.000 0.651 158 V HN 0.446 nan 8.190 nan 0.000 0.450 159 Y N 0.547 120.795 120.300 -0.087 0.000 2.114 159 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 159 Y C 2.211 178.094 175.900 -0.027 0.000 1.143 159 Y CA 1.783 59.846 58.100 -0.063 0.000 1.135 159 Y CB -0.421 37.982 38.460 -0.095 0.000 0.980 159 Y HN 0.148 nan 8.280 nan 0.000 0.499 160 L N 0.162 121.281 121.223 -0.173 0.000 2.046 160 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 160 L C 2.178 178.917 176.870 -0.219 0.000 1.077 160 L CA 1.939 56.684 54.840 -0.158 0.000 0.747 160 L CB -0.523 41.599 42.059 0.105 0.000 0.896 160 L HN 0.306 nan 8.230 nan 0.000 0.432 161 E N -0.595 119.371 120.200 -0.391 0.000 2.442 161 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 161 E C 1.629 178.027 176.600 -0.336 0.000 1.030 161 E CA 0.454 56.478 56.400 -0.625 0.000 0.869 161 E CB 0.221 29.495 29.700 -0.710 0.000 0.857 161 E HN 0.542 nan 8.360 nan 0.000 0.505 162 G N 0.856 109.505 108.800 -0.252 0.000 2.601 162 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.214 162 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.214 162 G C 1.229 176.033 174.900 -0.159 0.000 2.067 162 G CA -0.254 44.744 45.100 -0.169 0.000 0.774 162 G HN -0.096 nan 8.290 nan 0.000 0.729 163 R N -0.029 120.381 120.500 -0.150 0.000 2.120 163 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 163 R C 2.395 178.603 176.300 -0.154 0.000 1.123 163 R CA 0.801 56.845 56.100 -0.094 0.000 0.975 163 R CB -1.735 28.590 30.300 0.043 0.000 0.866 163 R HN 0.422 nan 8.270 nan 0.000 0.446 164 c N 0.159 118.497 118.600 -0.437 0.000 2.413 164 c HA -0.075 4.495 4.570 -0.000 0.000 0.276 164 c C 2.695 176.756 174.090 -0.048 0.000 1.236 164 c CA 0.852 57.000 56.329 -0.301 0.000 1.735 164 c CB -0.800 41.397 42.510 -0.522 0.000 2.031 164 c HN 0.265 nan 8.230 nan 0.000 0.474 165 V N 1.282 121.164 119.914 -0.054 0.000 2.307 165 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 165 V C 2.299 178.369 176.094 -0.041 0.000 1.045 165 V CA 2.478 64.788 62.300 0.017 0.000 1.024 165 V CB -0.784 31.072 31.823 0.054 0.000 0.651 165 V HN 0.503 nan 8.190 nan 0.000 0.449 166 D N 0.769 121.126 120.400 -0.072 0.000 2.116 166 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 166 D C 2.171 178.367 176.300 -0.174 0.000 0.998 166 D CA 1.828 55.771 54.000 -0.096 0.000 0.836 166 D CB -0.707 40.049 40.800 -0.074 0.000 0.951 166 D HN 0.477 nan 8.370 nan 0.000 0.449 167 G N 0.981 109.668 108.800 -0.188 0.000 2.433 167 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 167 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 167 G C 1.593 176.076 174.900 -0.695 0.000 1.186 167 G CA 0.784 45.616 45.100 -0.447 0.000 0.779 167 G HN 0.254 nan 8.290 nan 0.000 0.543 168 L N 0.861 121.948 121.223 -0.227 0.000 2.012 168 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 168 L C 2.839 179.616 176.870 -0.156 0.000 1.073 168 L CA 1.841 56.636 54.840 -0.074 0.000 0.748 168 L CB -0.727 41.375 42.059 0.070 0.000 0.891 168 L HN 0.174 nan 8.230 nan 0.000 0.431 169 R N -0.918 119.491 120.500 -0.151 0.000 2.096 169 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 169 R C 2.477 178.667 176.300 -0.182 0.000 1.127 169 R CA 1.583 57.599 56.100 -0.140 0.000 0.968 169 R CB -0.416 29.828 30.300 -0.094 0.000 0.861 169 R HN 0.403 nan 8.270 nan 0.000 0.440 170 R N -0.003 120.349 120.500 -0.248 0.000 2.075 170 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 170 R C 1.740 177.938 176.300 -0.170 0.000 1.126 170 R CA 1.393 57.361 56.100 -0.220 0.000 0.963 170 R CB -0.117 30.027 30.300 -0.260 0.000 0.858 170 R HN 0.185 nan 8.270 nan 0.000 0.435 171 Y N 0.848 121.034 120.300 -0.191 0.000 2.181 171 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 171 Y C 2.125 177.655 175.900 -0.617 0.000 1.146 171 Y CA 0.786 58.657 58.100 -0.381 0.000 1.164 171 Y CB -0.693 37.528 38.460 -0.398 0.000 0.982 171 Y HN 0.042 nan 8.280 nan 0.000 0.515 172 L N -0.424 120.613 121.223 -0.309 0.000 2.083 172 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 172 L C 2.490 179.170 176.870 -0.317 0.000 1.083 172 L CA 1.620 56.227 54.840 -0.387 0.000 0.752 172 L CB -0.346 41.492 42.059 -0.367 0.000 0.899 172 L HN 0.128 nan 8.230 nan 0.000 0.433 173 E N 0.480 120.547 120.200 -0.222 0.000 2.028 173 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 173 E C 1.933 178.445 176.600 -0.146 0.000 0.984 173 E CA 1.280 57.587 56.400 -0.156 0.000 0.800 173 E CB -0.071 29.566 29.700 -0.105 0.000 0.758 173 E HN 0.276 nan 8.360 nan 0.000 0.448 174 N N -0.164 118.462 118.700 -0.124 0.000 2.149 174 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 174 N C 1.337 176.780 175.510 -0.111 0.000 1.019 174 N CA 1.505 54.526 53.050 -0.048 0.000 0.857 174 N CB -0.510 38.025 38.487 0.079 0.000 0.997 174 N HN 0.277 nan 8.380 nan 0.000 0.426 175 G N 0.836 109.368 108.800 -0.447 0.000 3.523 175 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.270 175 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.270 175 G C 1.236 175.835 174.900 -0.502 0.000 1.134 175 G CA -0.199 44.438 45.100 -0.773 0.000 0.825 175 G HN 0.374 nan 8.290 nan 0.000 0.534 176 K N 0.675 120.896 120.400 -0.298 0.000 2.113 176 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 176 K C 1.390 177.919 176.600 -0.119 0.000 1.047 176 K CA 1.312 57.480 56.287 -0.197 0.000 0.928 176 K CB -0.107 32.315 32.500 -0.131 0.000 0.716 176 K HN 0.140 nan 8.250 nan 0.000 0.446 177 E N 0.744 120.894 120.200 -0.083 0.000 2.333 177 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 177 E C 1.872 178.458 176.600 -0.023 0.000 1.007 177 E CA 1.803 58.185 56.400 -0.030 0.000 0.845 177 E CB 0.050 29.748 29.700 -0.003 0.000 0.766 177 E HN 0.781 nan 8.360 nan 0.000 0.507 178 T N -2.396 112.124 114.554 -0.056 0.000 3.085 178 T HA 0.155 4.505 4.350 -0.000 0.000 0.241 178 T C 2.192 176.852 174.700 -0.067 0.000 0.988 178 T CA -0.265 61.803 62.100 -0.052 0.000 1.117 178 T CB -0.500 68.365 68.868 -0.006 0.000 0.978 178 T HN -0.013 nan 8.240 nan 0.000 0.454 179 L N 0.908 122.054 121.223 -0.127 0.000 2.083 179 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 179 L C 2.354 179.265 176.870 0.069 0.000 1.083 179 L CA 1.321 56.132 54.840 -0.048 0.000 0.752 179 L CB -0.616 41.278 42.059 -0.275 0.000 0.899 179 L HN 0.339 nan 8.230 nan 0.000 0.433 180 Q N -0.123 119.672 119.800 -0.009 0.000 2.212 180 Q HA 0.179 4.519 4.340 -0.000 0.000 0.213 180 Q C -0.280 175.778 176.000 0.096 0.000 0.874 180 Q CA -0.099 55.743 55.803 0.065 0.000 0.965 180 Q CB 0.558 29.283 28.738 -0.022 0.000 1.074 180 Q HN 0.248 nan 8.270 nan 0.000 0.473 181 R N 0.402 120.974 120.500 0.120 0.000 2.888 181 R HA 0.500 4.840 4.340 -0.000 0.000 0.266 181 R C -0.124 176.309 176.300 0.222 0.000 1.020 181 R CA -0.323 55.854 56.100 0.129 0.000 0.963 181 R CB 1.668 32.015 30.300 0.079 0.000 1.197 181 R HN 0.090 nan 8.270 nan 0.000 0.481 182 T N -2.174 112.513 114.554 0.222 0.000 2.924 182 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 182 T C -0.733 174.137 174.700 0.284 0.000 1.045 182 T CA -0.919 61.375 62.100 0.323 0.000 1.015 182 T CB 1.937 70.975 68.868 0.283 0.000 1.103 182 T HN 0.200 nan 8.240 nan 0.000 0.496 183 D N 2.915 123.533 120.400 0.363 0.000 2.408 183 D HA 0.460 5.100 4.640 -0.000 0.000 0.243 183 D C -2.452 173.990 176.300 0.237 0.000 1.075 183 D CA -1.598 52.557 54.000 0.259 0.000 0.832 183 D CB 1.881 42.824 40.800 0.238 0.000 1.162 183 D HN 0.345 nan 8.370 nan 0.000 0.515 184 P HA 0.250 nan 4.420 nan 0.000 0.278 184 P C -2.641 174.673 177.300 0.024 0.000 1.238 184 P CA -1.608 61.531 63.100 0.065 0.000 0.794 184 P CB 0.146 31.900 31.700 0.089 0.000 0.955 185 P HA 0.133 nan 4.420 nan 0.000 0.268 185 P C -0.554 176.803 177.300 0.095 0.000 1.204 185 P CA 0.149 63.274 63.100 0.041 0.000 0.768 185 P CB 0.317 31.901 31.700 -0.194 0.000 0.842 186 K N 1.928 122.428 120.400 0.166 0.000 2.258 186 K HA 0.445 4.765 4.320 -0.000 0.000 0.284 186 K C 0.558 177.283 176.600 0.207 0.000 1.051 186 K CA -0.094 56.283 56.287 0.150 0.000 0.923 186 K CB 0.383 32.962 32.500 0.131 0.000 1.046 186 K HN 0.479 nan 8.250 nan 0.000 0.474 187 T N 0.281 114.946 114.554 0.185 0.000 2.908 187 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 187 T C -0.667 174.215 174.700 0.304 0.000 1.034 187 T CA -0.873 61.359 62.100 0.220 0.000 1.010 187 T CB 1.349 70.284 68.868 0.112 0.000 1.068 187 T HN 0.768 nan 8.240 nan 0.000 0.481 188 H N 0.814 120.007 119.070 0.204 0.000 3.003 188 H HA 0.617 5.173 4.556 0.000 0.000 0.327 188 H C -2.064 173.474 175.328 0.350 0.000 1.353 188 H CA -1.097 55.074 56.048 0.206 0.000 1.142 188 H CB 1.585 31.418 29.762 0.118 0.000 1.864 188 H HN 0.796 nan 8.280 nan 0.000 0.529 189 M N 2.221 122.041 119.600 0.367 0.000 2.383 189 M HA 0.443 4.923 4.480 -0.000 0.000 0.325 189 M C -0.880 175.724 176.300 0.506 0.000 1.092 189 M CA -0.031 55.520 55.300 0.417 0.000 0.961 189 M CB 1.900 34.817 32.600 0.527 0.000 1.672 189 M HN 0.844 nan 8.290 nan 0.000 0.438 190 T N 0.242 115.017 114.554 0.368 0.000 2.932 190 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 190 T C -1.078 173.502 174.700 -0.199 0.000 1.039 190 T CA -0.685 61.537 62.100 0.204 0.000 1.024 190 T CB 1.260 70.352 68.868 0.373 0.000 1.090 190 T HN 0.763 nan 8.240 nan 0.000 0.496 191 H N 0.919 119.578 119.070 -0.685 0.000 2.689 191 H HA 0.387 4.943 4.556 0.000 0.000 0.346 191 H C -1.640 173.234 175.328 -0.758 0.000 1.037 191 H CA -0.473 55.038 56.048 -0.895 0.000 1.234 191 H CB 1.193 29.969 29.762 -1.643 0.000 1.572 191 H HN 0.894 nan 8.280 nan 0.000 0.524 192 H N 5.148 123.833 119.070 -0.641 0.000 3.013 192 H HA 0.265 4.821 4.556 0.000 0.000 0.326 192 H C -2.537 172.507 175.328 -0.475 0.000 0.973 192 H CA -1.564 54.241 56.048 -0.406 0.000 1.369 192 H CB 1.767 31.383 29.762 -0.243 0.000 1.598 192 H HN 0.488 nan 8.280 nan 0.000 0.518 193 P HA 0.054 nan 4.420 nan 0.000 0.267 193 P C 0.342 177.560 177.300 -0.137 0.000 1.205 193 P CA 0.226 63.197 63.100 -0.216 0.000 0.765 193 P CB 1.080 32.723 31.700 -0.095 0.000 0.828 194 I N 0.611 121.093 120.570 -0.146 0.000 2.556 194 I HA -0.036 4.134 4.170 -0.000 0.000 0.251 194 I C 1.213 177.255 176.117 -0.124 0.000 1.105 194 I CA 1.081 62.309 61.300 -0.121 0.000 1.436 194 I CB 0.009 37.939 38.000 -0.117 0.000 1.139 194 I HN 0.418 nan 8.210 nan 0.000 0.438 195 S N -1.184 114.419 115.700 -0.161 0.000 2.840 195 S HA 0.294 4.764 4.470 -0.000 0.000 0.307 195 S C -0.094 174.378 174.600 -0.213 0.000 1.180 195 S CA -0.705 57.358 58.200 -0.228 0.000 0.846 195 S CB 1.281 64.236 63.200 -0.410 0.000 1.233 195 S HN -0.030 nan 8.310 nan 0.000 0.548 196 D N 0.764 121.017 120.400 -0.244 0.000 2.263 196 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 196 D C 1.437 177.691 176.300 -0.077 0.000 0.971 196 D CA 2.050 55.970 54.000 -0.133 0.000 0.867 196 D CB -0.329 40.415 40.800 -0.094 0.000 0.929 196 D HN 0.836 nan 8.370 nan 0.000 0.492 197 H N -1.669 117.391 119.070 -0.016 0.000 2.729 197 H HA 0.418 4.974 4.556 -0.000 0.000 0.263 197 H C 0.121 175.430 175.328 -0.032 0.000 0.961 197 H CA -0.183 55.855 56.048 -0.015 0.000 1.217 197 H CB 0.064 29.819 29.762 -0.011 0.000 1.447 197 H HN -0.068 nan 8.280 nan 0.000 0.496 198 E N 0.279 120.536 120.200 0.095 0.000 2.277 198 E HA 0.745 5.095 4.350 -0.000 0.000 0.266 198 E C -1.131 175.410 176.600 -0.099 0.000 0.901 198 E CA -1.190 55.223 56.400 0.022 0.000 0.782 198 E CB 2.503 32.233 29.700 0.050 0.000 1.228 198 E HN 0.397 nan 8.360 nan 0.000 0.424 199 A N 1.239 123.955 122.820 -0.173 0.000 2.539 199 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 199 A C -0.775 176.591 177.584 -0.363 0.000 1.073 199 A CA -0.676 51.175 52.037 -0.310 0.000 0.700 199 A CB 1.867 20.617 19.000 -0.416 0.000 1.296 199 A HN 0.447 nan 8.150 nan 0.000 0.405 200 T N 2.143 116.466 114.554 -0.385 0.000 2.806 200 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 200 T C -0.372 174.084 174.700 -0.406 0.000 0.966 200 T CA 0.087 61.977 62.100 -0.350 0.000 1.060 200 T CB 0.132 68.848 68.868 -0.253 0.000 0.927 200 T HN 0.408 nan 8.240 nan 0.000 0.485 201 L N 3.818 124.787 121.223 -0.423 0.000 2.313 201 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 201 L C 0.269 177.052 176.870 -0.145 0.000 1.013 201 L CA -0.739 53.904 54.840 -0.327 0.000 0.816 201 L CB 1.500 43.305 42.059 -0.423 0.000 1.236 201 L HN 0.425 nan 8.230 nan 0.000 0.419 202 R N 3.028 123.534 120.500 0.009 0.000 2.439 202 R HA 0.449 4.789 4.340 -0.000 0.000 0.310 202 R C -1.327 175.042 176.300 0.115 0.000 0.955 202 R CA -0.441 55.650 56.100 -0.016 0.000 0.853 202 R CB 1.707 31.782 30.300 -0.374 0.000 1.171 202 R HN 0.702 nan 8.270 nan 0.000 0.449 203 c N 6.468 125.178 118.600 0.183 0.000 2.273 203 c HA 0.605 5.175 4.570 -0.000 0.000 0.328 203 c C -1.075 172.981 174.090 -0.056 0.000 1.275 203 c CA -0.633 55.737 56.329 0.069 0.000 1.704 203 c CB -0.510 41.902 42.510 -0.163 0.000 2.326 203 c HN 0.903 nan 8.230 nan 0.000 0.517 204 W N 4.322 125.575 121.300 -0.079 0.000 2.520 204 W HA 0.633 5.293 4.660 0.000 0.000 0.323 204 W C -0.054 176.494 176.519 0.047 0.000 1.062 204 W CA -0.413 56.918 57.345 -0.023 0.000 1.215 204 W CB 1.642 30.902 29.460 -0.333 0.000 1.340 204 W HN 0.945 nan 8.180 nan 0.000 0.516 205 A N 4.464 127.522 122.820 0.398 0.000 2.332 205 A HA 0.875 5.195 4.320 -0.000 0.000 0.300 205 A C -1.383 176.544 177.584 0.571 0.000 1.153 205 A CA -0.571 51.672 52.037 0.342 0.000 0.764 205 A CB 0.531 19.580 19.000 0.082 0.000 1.174 205 A HN 0.686 nan 8.150 nan 0.000 0.467 206 L N 1.257 122.769 121.223 0.482 0.000 2.354 206 L HA 0.748 5.088 4.340 -0.000 0.000 0.264 206 L C 1.163 178.204 176.870 0.285 0.000 1.008 206 L CA -0.347 54.719 54.840 0.376 0.000 0.819 206 L CB 2.067 44.297 42.059 0.286 0.000 1.339 206 L HN 1.221 nan 8.230 nan 0.000 0.420 207 G N 1.523 110.393 108.800 0.116 0.000 2.198 207 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 207 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 207 G C -0.299 174.665 174.900 0.108 0.000 1.025 207 G CA 0.628 45.764 45.100 0.059 0.000 0.769 207 G HN 0.559 nan 8.290 nan 0.000 0.507 208 F N -1.392 118.617 119.950 0.099 0.000 2.432 208 F HA 0.866 5.393 4.527 -0.000 0.000 0.329 208 F C -0.241 175.762 175.800 0.339 0.000 1.076 208 F CA -2.639 55.401 58.000 0.067 0.000 1.018 208 F CB 1.243 40.076 39.000 -0.279 0.000 1.201 208 F HN 0.166 nan 8.300 nan 0.000 0.489 209 Y N 2.921 123.490 120.300 0.449 0.000 2.482 209 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 209 Y C -2.891 173.343 175.900 0.557 0.000 1.091 209 Y CA -2.388 56.011 58.100 0.499 0.000 1.027 209 Y CB 2.333 40.975 38.460 0.304 0.000 1.306 209 Y HN 0.510 nan 8.280 nan 0.000 0.446 210 P HA 0.210 nan 4.420 nan 0.000 0.286 210 P C -0.053 177.254 177.300 0.012 0.000 1.293 210 P CA 0.460 63.149 63.100 -0.684 0.000 0.770 210 P CB 0.813 32.165 31.700 -0.579 0.000 1.206 211 A N -0.871 121.759 122.820 -0.317 0.000 1.933 211 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 211 A C 1.127 178.703 177.584 -0.013 0.000 1.175 211 A CA 1.234 52.988 52.037 -0.470 0.000 0.628 211 A CB -1.262 17.036 19.000 -1.170 0.000 0.814 211 A HN 0.596 nan 8.150 nan 0.000 0.444 212 E N -0.125 120.014 120.200 -0.101 0.000 2.558 212 E HA 0.335 4.685 4.350 -0.000 0.000 0.255 212 E C -0.532 176.055 176.600 -0.022 0.000 0.968 212 E CA 0.528 56.876 56.400 -0.086 0.000 0.939 212 E CB -0.066 29.546 29.700 -0.147 0.000 0.921 212 E HN 0.415 nan 8.360 nan 0.000 0.477 213 I N 2.961 123.513 120.570 -0.030 0.000 2.882 213 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 213 I C -1.365 174.702 176.117 -0.083 0.000 1.462 213 I CA -0.393 60.863 61.300 -0.073 0.000 1.000 213 I CB 2.264 40.118 38.000 -0.243 0.000 1.340 213 I HN 0.451 nan 8.210 nan 0.000 0.462 214 T N 6.644 121.145 114.554 -0.089 0.000 2.809 214 T HA 0.583 4.933 4.350 -0.000 0.000 0.284 214 T C -1.011 173.641 174.700 -0.080 0.000 0.992 214 T CA -0.358 61.700 62.100 -0.070 0.000 0.957 214 T CB 1.236 70.071 68.868 -0.055 0.000 0.942 214 T HN 0.173 nan 8.240 nan 0.000 0.439 215 L N 3.379 124.557 121.223 -0.076 0.000 2.313 215 L HA 0.655 4.995 4.340 -0.000 0.000 0.283 215 L C 0.202 177.030 176.870 -0.071 0.000 1.013 215 L CA -0.052 54.729 54.840 -0.099 0.000 0.816 215 L CB 1.739 43.739 42.059 -0.099 0.000 1.236 215 L HN 0.664 nan 8.230 nan 0.000 0.419 216 T N 1.769 116.271 114.554 -0.087 0.000 2.916 216 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 216 T C -1.252 173.443 174.700 -0.008 0.000 1.031 216 T CA -0.458 61.641 62.100 -0.002 0.000 0.993 216 T CB 0.905 69.785 68.868 0.020 0.000 1.045 216 T HN 0.305 nan 8.240 nan 0.000 0.454 217 W N 2.301 123.691 121.300 0.150 0.000 2.433 217 W HA 0.554 5.214 4.660 -0.000 0.000 0.315 217 W C 0.446 177.081 176.519 0.193 0.000 1.087 217 W CA -0.555 56.910 57.345 0.199 0.000 1.205 217 W CB 1.086 30.644 29.460 0.165 0.000 1.288 217 W HN 0.461 nan 8.180 nan 0.000 0.504 218 Q N 2.233 122.354 119.800 0.534 0.000 2.399 218 Q HA 0.578 4.918 4.340 -0.000 0.000 0.276 218 Q C -0.781 175.371 176.000 0.253 0.000 1.098 218 Q CA -1.370 54.620 55.803 0.313 0.000 0.827 218 Q CB 2.930 31.786 28.738 0.197 0.000 1.386 218 Q HN 0.376 nan 8.270 nan 0.000 0.443 219 R N 1.253 121.780 120.500 0.044 0.000 2.476 219 R HA 0.158 4.498 4.340 -0.000 0.000 0.305 219 R C -1.205 175.016 176.300 -0.132 0.000 0.965 219 R CA -0.231 55.729 56.100 -0.234 0.000 0.867 219 R CB 0.720 30.826 30.300 -0.325 0.000 1.176 219 R HN 0.648 nan 8.270 nan 0.000 0.447 220 D N 3.546 123.868 120.400 -0.129 0.000 2.686 220 D HA -0.178 4.462 4.640 -0.000 0.000 0.235 220 D C 0.636 176.928 176.300 -0.013 0.000 1.160 220 D CA 1.970 55.937 54.000 -0.055 0.000 0.645 220 D CB -1.071 39.693 40.800 -0.060 0.000 1.039 220 D HN 1.073 nan 8.370 nan 0.000 0.423 221 G N -0.336 108.477 108.800 0.023 0.000 2.198 221 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 221 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 221 G C 0.009 174.907 174.900 -0.003 0.000 1.025 221 G CA 0.669 45.785 45.100 0.027 0.000 0.769 221 G HN 0.578 nan 8.290 nan 0.000 0.507 222 E N 0.594 120.796 120.200 0.004 0.000 2.210 222 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 222 E C -0.308 176.308 176.600 0.028 0.000 0.883 222 E CA -0.912 55.488 56.400 0.000 0.000 0.761 222 E CB 0.793 30.491 29.700 -0.004 0.000 1.156 222 E HN 0.105 nan 8.360 nan 0.000 0.412 223 D N 3.405 123.814 120.400 0.016 0.000 2.488 223 D HA -0.019 4.622 4.640 -0.000 0.000 0.238 223 D C -0.222 176.127 176.300 0.082 0.000 1.138 223 D CA 0.646 54.674 54.000 0.046 0.000 0.873 223 D CB 0.763 41.573 40.800 0.017 0.000 1.183 223 D HN 0.389 nan 8.370 nan 0.000 0.458 224 Q N 1.295 121.180 119.800 0.143 0.000 2.715 224 Q HA 0.084 4.424 4.340 -0.000 0.000 0.399 224 Q C -0.129 175.950 176.000 0.132 0.000 1.017 224 Q CA -0.162 55.731 55.803 0.150 0.000 1.077 224 Q CB 0.305 29.183 28.738 0.233 0.000 1.350 224 Q HN 0.404 nan 8.270 nan 0.000 0.421 225 T N -1.773 112.834 114.554 0.089 0.000 3.843 225 T HA 0.265 4.615 4.350 -0.000 0.000 0.227 225 T C 0.698 175.427 174.700 0.048 0.000 1.043 225 T CA -0.223 61.920 62.100 0.070 0.000 1.012 225 T CB 0.369 69.267 68.868 0.049 0.000 1.279 225 T HN 0.119 nan 8.240 nan 0.000 0.730 226 Q N 0.389 120.218 119.800 0.049 0.000 2.093 226 Q HA 0.111 4.451 4.340 -0.000 0.000 0.159 226 Q C 0.449 176.461 176.000 0.019 0.000 0.589 226 Q CA -0.127 55.693 55.803 0.029 0.000 0.849 226 Q CB -0.176 28.578 28.738 0.026 0.000 1.103 226 Q HN 0.491 nan 8.270 nan 0.000 0.346 227 D N 2.313 122.722 120.400 0.015 0.000 2.870 227 D HA 0.087 4.727 4.640 -0.000 0.000 0.241 227 D C -0.784 175.493 176.300 -0.039 0.000 1.234 227 D CA 0.281 54.270 54.000 -0.019 0.000 0.844 227 D CB 0.189 40.967 40.800 -0.037 0.000 1.051 227 D HN 0.066 nan 8.370 nan 0.000 0.469 228 T N 0.654 115.214 114.554 0.009 0.000 2.770 228 T HA 0.172 4.522 4.350 -0.000 0.000 0.283 228 T C -0.075 174.658 174.700 0.054 0.000 0.988 228 T CA -0.591 61.535 62.100 0.045 0.000 0.957 228 T CB 2.089 71.044 68.868 0.145 0.000 0.930 228 T HN 0.090 nan 8.240 nan 0.000 0.443 229 E N 3.529 123.775 120.200 0.076 0.000 2.194 229 E HA 0.457 4.807 4.350 -0.000 0.000 0.284 229 E C -1.163 175.476 176.600 0.066 0.000 1.035 229 E CA -0.499 55.958 56.400 0.094 0.000 0.836 229 E CB 0.622 30.445 29.700 0.205 0.000 1.070 229 E HN 0.473 nan 8.360 nan 0.000 0.401 230 L N 6.374 127.536 121.223 -0.101 0.000 2.446 230 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 230 L C -0.795 175.844 176.870 -0.385 0.000 0.975 230 L CA -0.879 53.836 54.840 -0.208 0.000 0.848 230 L CB 1.510 43.524 42.059 -0.074 0.000 1.225 230 L HN 0.454 nan 8.230 nan 0.000 0.410 231 V N 1.372 120.868 119.914 -0.696 0.000 2.785 231 V HA 0.431 4.551 4.120 -0.000 0.000 0.300 231 V C 0.270 176.154 176.094 -0.349 0.000 1.062 231 V CA -0.629 61.296 62.300 -0.625 0.000 1.029 231 V CB 1.528 32.760 31.823 -0.984 0.000 1.024 231 V HN 0.927 nan 8.190 nan 0.000 0.477 232 E N 2.038 122.098 120.200 -0.233 0.000 2.442 232 E HA 0.063 4.413 4.350 -0.000 0.000 0.262 232 E C -0.073 176.468 176.600 -0.098 0.000 1.004 232 E CA -0.250 56.069 56.400 -0.134 0.000 0.928 232 E CB 0.536 30.178 29.700 -0.097 0.000 0.937 232 E HN 0.889 nan 8.360 nan 0.000 0.446 233 T N 5.074 119.602 114.554 -0.043 0.000 2.928 233 T HA 0.103 4.453 4.350 -0.000 0.000 0.305 233 T C 0.052 174.788 174.700 0.061 0.000 1.035 233 T CA 0.120 62.245 62.100 0.040 0.000 1.145 233 T CB 0.194 69.088 68.868 0.043 0.000 0.963 233 T HN 0.483 nan 8.240 nan 0.000 0.545 234 R N 2.914 123.500 120.500 0.144 0.000 2.725 234 R HA 0.550 4.890 4.340 -0.000 0.000 0.277 234 R C -3.312 173.129 176.300 0.235 0.000 0.987 234 R CA -2.446 53.751 56.100 0.162 0.000 0.901 234 R CB 1.461 31.817 30.300 0.092 0.000 1.207 234 R HN 0.278 nan 8.270 nan 0.000 0.463 235 P HA 0.076 nan 4.420 nan 0.000 0.276 235 P C 0.084 177.328 177.300 -0.092 0.000 1.235 235 P CA -0.075 62.990 63.100 -0.058 0.000 0.772 235 P CB 1.611 33.287 31.700 -0.040 0.000 0.871 236 A N 3.380 126.086 122.820 -0.190 0.000 2.014 236 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 236 A C 1.696 179.224 177.584 -0.094 0.000 1.163 236 A CA 1.588 53.563 52.037 -0.104 0.000 0.652 236 A CB -1.236 17.691 19.000 -0.121 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.449 237 G N -0.346 108.371 108.800 -0.139 0.000 2.201 237 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.212 237 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.212 237 G C 0.205 175.038 174.900 -0.111 0.000 0.994 237 G CA 0.700 45.739 45.100 -0.103 0.000 0.644 237 G HN 0.820 nan 8.290 nan 0.000 0.508 238 D N -0.239 120.080 120.400 -0.135 0.000 2.501 238 D HA 0.460 5.100 4.640 -0.000 0.000 0.226 238 D C 1.614 177.830 176.300 -0.140 0.000 1.198 238 D CA 0.286 54.218 54.000 -0.114 0.000 0.830 238 D CB -0.224 40.524 40.800 -0.086 0.000 1.014 238 D HN 1.521 nan 8.370 nan 0.000 0.496 239 G N 0.011 108.693 108.800 -0.197 0.000 2.195 239 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 239 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 239 G C 0.518 175.239 174.900 -0.298 0.000 0.984 239 G CA 0.513 45.492 45.100 -0.203 0.000 0.633 239 G HN 0.835 nan 8.290 nan 0.000 0.525 240 T N -1.727 112.598 114.554 -0.382 0.000 2.922 240 T HA 0.830 5.180 4.350 -0.000 0.000 0.281 240 T C -0.251 173.947 174.700 -0.837 0.000 1.005 240 T CA -0.827 61.039 62.100 -0.391 0.000 0.982 240 T CB 2.208 70.988 68.868 -0.147 0.000 1.158 240 T HN 0.460 nan 8.240 nan 0.000 0.566 241 F N -0.376 119.319 119.950 -0.426 0.000 2.611 241 F HA 0.624 5.151 4.527 0.000 0.000 0.324 241 F C 0.286 175.563 175.800 -0.873 0.000 1.061 241 F CA -0.976 56.650 58.000 -0.624 0.000 0.954 241 F CB 2.407 41.018 39.000 -0.648 0.000 1.301 241 F HN 0.560 nan 8.300 nan 0.000 0.482 242 Q N 1.174 120.888 119.800 -0.143 0.000 2.423 242 Q HA 0.636 4.976 4.340 -0.000 0.000 0.278 242 Q C -1.397 174.815 176.000 0.354 0.000 1.097 242 Q CA -1.282 54.631 55.803 0.183 0.000 0.809 242 Q CB 3.788 32.669 28.738 0.238 0.000 1.391 242 Q HN 0.553 nan 8.270 nan 0.000 0.428 243 K N 1.632 122.313 120.400 0.468 0.000 2.578 243 K HA 0.449 4.769 4.320 -0.000 0.000 0.269 243 K C -1.960 174.755 176.600 0.192 0.000 0.941 243 K CA -0.586 55.840 56.287 0.232 0.000 0.847 243 K CB 1.848 34.482 32.500 0.223 0.000 1.397 243 K HN 0.743 nan 8.250 nan 0.000 0.422 244 W N 1.221 122.455 121.300 -0.110 0.000 3.029 244 W HA 0.839 5.499 4.660 0.000 0.000 0.339 244 W C -1.812 174.600 176.519 -0.178 0.000 1.198 244 W CA -1.100 56.063 57.345 -0.304 0.000 1.148 244 W CB 1.354 30.290 29.460 -0.874 0.000 1.451 244 W HN 0.672 nan 8.180 nan 0.000 0.564 245 A N 1.170 124.202 122.820 0.353 0.000 2.449 245 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 245 A C -1.427 176.588 177.584 0.719 0.000 1.048 245 A CA -0.498 51.807 52.037 0.446 0.000 0.708 245 A CB 1.441 20.627 19.000 0.310 0.000 1.274 245 A HN 1.344 nan 8.150 nan 0.000 0.410 246 A N 0.564 123.728 122.820 0.573 0.000 2.515 246 A HA 0.901 5.221 4.320 -0.000 0.000 0.296 246 A C -0.636 176.818 177.584 -0.218 0.000 1.094 246 A CA -0.120 52.036 52.037 0.198 0.000 0.718 246 A CB 1.553 20.582 19.000 0.049 0.000 1.307 246 A HN 2.271 nan 8.150 nan 0.000 0.408 247 V N -1.350 118.189 119.914 -0.625 0.000 2.888 247 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 247 V C -0.722 175.041 176.094 -0.552 0.000 1.114 247 V CA -0.825 61.066 62.300 -0.681 0.000 0.940 247 V CB 1.200 32.364 31.823 -1.099 0.000 1.021 247 V HN 0.737 nan 8.190 nan 0.000 0.426 248 V N 4.815 124.500 119.914 -0.381 0.000 2.406 248 V HA 0.626 4.746 4.120 -0.000 0.000 0.272 248 V C 0.358 176.237 176.094 -0.358 0.000 1.043 248 V CA 0.124 62.235 62.300 -0.314 0.000 0.915 248 V CB 1.194 32.906 31.823 -0.184 0.000 0.988 248 V HN 1.124 nan 8.190 nan 0.000 0.466 249 V N 4.145 123.816 119.914 -0.404 0.000 2.960 249 V HA 0.796 4.916 4.120 -0.000 0.000 0.315 249 V C -2.827 173.173 176.094 -0.157 0.000 1.087 249 V CA -2.911 59.147 62.300 -0.403 0.000 0.982 249 V CB 2.203 33.572 31.823 -0.758 0.000 1.039 249 V HN 0.636 nan 8.190 nan 0.000 0.437 250 P HA 0.310 nan 4.420 nan 0.000 0.276 250 P C -0.216 177.111 177.300 0.045 0.000 1.230 250 P CA 0.105 63.222 63.100 0.028 0.000 0.776 250 P CB 0.720 32.455 31.700 0.057 0.000 0.888 251 S N 2.041 117.774 115.700 0.056 0.000 2.544 251 S HA 0.334 4.804 4.470 -0.000 0.000 0.290 251 S C 1.575 176.231 174.600 0.094 0.000 1.276 251 S CA 1.151 59.396 58.200 0.076 0.000 1.075 251 S CB -0.618 62.624 63.200 0.071 0.000 0.849 251 S HN 0.903 nan 8.310 nan 0.000 0.494 252 G N 2.968 111.837 108.800 0.115 0.000 2.232 252 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 252 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 252 G C 0.382 175.360 174.900 0.130 0.000 0.996 252 G CA -0.134 45.033 45.100 0.111 0.000 0.626 252 G HN 0.617 nan 8.290 nan 0.000 0.509 253 E N 0.604 120.896 120.200 0.153 0.000 2.465 253 E HA 0.248 4.598 4.350 -0.000 0.000 0.195 253 E C 1.666 178.452 176.600 0.309 0.000 1.028 253 E CA 0.367 56.888 56.400 0.202 0.000 0.899 253 E CB 0.288 30.121 29.700 0.221 0.000 1.032 253 E HN 0.597 nan 8.360 nan 0.000 0.468 254 E N 1.529 121.890 120.200 0.269 0.000 2.097 254 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 254 E C 1.996 178.838 176.600 0.404 0.000 1.000 254 E CA 1.728 58.322 56.400 0.323 0.000 0.804 254 E CB -0.296 29.606 29.700 0.337 0.000 0.740 254 E HN 0.453 nan 8.360 nan 0.000 0.454 255 Q N 0.398 120.380 119.800 0.303 0.000 2.364 255 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 255 Q C 1.591 177.710 176.000 0.198 0.000 0.977 255 Q CA 1.058 57.003 55.803 0.236 0.000 0.885 255 Q CB -0.161 28.666 28.738 0.148 0.000 0.941 255 Q HN 0.191 nan 8.270 nan 0.000 0.464 256 R N -0.446 120.163 120.500 0.181 0.000 2.236 256 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 256 R C -0.195 176.041 176.300 -0.107 0.000 1.036 256 R CA 0.398 56.491 56.100 -0.012 0.000 1.001 256 R CB 0.111 30.314 30.300 -0.160 0.000 0.896 256 R HN 0.280 nan 8.270 nan 0.000 0.464 257 Y N 0.591 121.007 120.300 0.194 0.000 2.342 257 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 257 Y C 0.558 176.699 175.900 0.403 0.000 1.067 257 Y CA -0.692 57.587 58.100 0.299 0.000 1.128 257 Y CB 1.780 40.372 38.460 0.219 0.000 1.200 257 Y HN -0.116 nan 8.280 nan 0.000 0.464 258 T N -0.721 114.153 114.554 0.534 0.000 2.876 258 T HA 0.461 4.811 4.350 -0.000 0.000 0.289 258 T C -1.049 173.626 174.700 -0.043 0.000 1.014 258 T CA -0.884 61.343 62.100 0.212 0.000 0.986 258 T CB 1.209 70.094 68.868 0.027 0.000 1.021 258 T HN 0.781 nan 8.240 nan 0.000 0.458 259 c N 4.296 122.565 118.600 -0.551 0.000 2.303 259 c HA 0.587 5.157 4.570 -0.000 0.000 0.326 259 c C -0.359 173.330 174.090 -0.668 0.000 1.285 259 c CA -0.405 55.377 56.329 -0.911 0.000 1.675 259 c CB -0.876 40.877 42.510 -1.262 0.000 2.289 259 c HN 0.994 nan 8.230 nan 0.000 0.512 260 H N 4.601 123.495 119.070 -0.294 0.000 2.481 260 H HA 0.499 5.055 4.556 0.000 0.000 0.333 260 H C -0.779 174.453 175.328 -0.160 0.000 1.066 260 H CA -0.319 55.632 56.048 -0.162 0.000 1.209 260 H CB 1.746 31.450 29.762 -0.097 0.000 1.445 260 H HN 0.527 nan 8.280 nan 0.000 0.488 261 V N 4.276 124.161 119.914 -0.048 0.000 2.409 261 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 261 V C -0.187 175.888 176.094 -0.033 0.000 1.020 261 V CA -0.783 61.473 62.300 -0.073 0.000 0.848 261 V CB 1.736 33.498 31.823 -0.101 0.000 0.990 261 V HN 0.724 nan 8.190 nan 0.000 0.430 262 Q N 4.101 123.879 119.800 -0.036 0.000 2.322 262 Q HA 0.599 4.939 4.340 -0.000 0.000 0.265 262 Q C -0.969 175.032 176.000 0.002 0.000 0.985 262 Q CA -0.485 55.308 55.803 -0.016 0.000 0.849 262 Q CB 2.275 30.995 28.738 -0.029 0.000 1.274 262 Q HN 0.813 nan 8.270 nan 0.000 0.449 263 H N 1.258 120.272 119.070 -0.094 0.000 3.085 263 H HA 0.025 4.581 4.556 -0.000 0.000 0.356 263 H C -0.087 175.217 175.328 -0.040 0.000 1.178 263 H CA -0.188 55.801 56.048 -0.098 0.000 1.214 263 H CB 1.738 31.412 29.762 -0.146 0.000 1.881 263 H HN 0.898 nan 8.280 nan 0.000 0.538 264 E N 1.975 121.940 120.200 -0.391 0.000 2.333 264 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 264 E C 1.356 177.967 176.600 0.019 0.000 1.007 264 E CA 1.114 57.415 56.400 -0.165 0.000 0.845 264 E CB -0.045 29.537 29.700 -0.197 0.000 0.766 264 E HN 0.646 nan 8.360 nan 0.000 0.507 265 G N 1.023 109.970 108.800 0.246 0.000 2.598 265 G HA2 0.017 3.977 3.960 -0.000 0.000 0.215 265 G HA3 0.017 3.977 3.960 -0.000 0.000 0.215 265 G C 0.555 175.572 174.900 0.195 0.000 1.131 265 G CA -0.040 45.249 45.100 0.316 0.000 0.785 265 G HN 0.114 nan 8.290 nan 0.000 0.539 266 L N 1.117 122.437 121.223 0.162 0.000 2.289 266 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 266 L C -0.866 176.038 176.870 0.058 0.000 1.049 266 L CA -1.856 53.039 54.840 0.092 0.000 0.804 266 L CB 2.088 44.192 42.059 0.075 0.000 1.195 266 L HN -0.062 nan 8.230 nan 0.000 0.428 267 P HA -0.029 nan 4.420 nan 0.000 0.219 267 P C -0.109 177.205 177.300 0.025 0.000 1.150 267 P CA 1.083 64.203 63.100 0.033 0.000 0.814 267 P CB 0.541 32.260 31.700 0.031 0.000 0.787 268 K N -0.418 119.997 120.400 0.026 0.000 2.502 268 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 268 K C -2.791 173.823 176.600 0.024 0.000 0.938 268 K CA -2.379 53.921 56.287 0.022 0.000 0.819 268 K CB 2.250 34.762 32.500 0.020 0.000 1.333 268 K HN -0.180 nan 8.250 nan 0.000 0.434 269 P HA 0.035 nan 4.420 nan 0.000 0.266 269 P C -0.736 176.580 177.300 0.026 0.000 1.195 269 P CA 0.104 63.221 63.100 0.027 0.000 0.768 269 P CB 0.524 32.245 31.700 0.037 0.000 0.838 270 L N 2.105 123.332 121.223 0.007 0.000 2.325 270 L HA 0.401 4.741 4.340 -0.000 0.000 0.279 270 L C 0.679 177.507 176.870 -0.069 0.000 1.054 270 L CA -0.256 54.572 54.840 -0.020 0.000 0.804 270 L CB 1.355 43.397 42.059 -0.028 0.000 1.200 270 L HN 0.294 nan 8.230 nan 0.000 0.436 271 T N 4.130 118.625 114.554 -0.100 0.000 2.786 271 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 271 T C -0.426 174.167 174.700 -0.178 0.000 0.992 271 T CA -0.448 61.504 62.100 -0.247 0.000 0.954 271 T CB 1.050 69.816 68.868 -0.170 0.000 0.934 271 T HN 0.175 nan 8.240 nan 0.000 0.440 272 L N 3.437 124.524 121.223 -0.227 0.000 2.334 272 L HA 0.672 5.012 4.340 -0.000 0.000 0.276 272 L C 0.195 177.048 176.870 -0.029 0.000 1.014 272 L CA -0.712 54.072 54.840 -0.092 0.000 0.815 272 L CB 1.844 43.852 42.059 -0.085 0.000 1.268 272 L HN 0.547 nan 8.230 nan 0.000 0.428 273 R N 2.228 122.778 120.500 0.082 0.000 2.604 273 R HA 0.230 4.570 4.340 -0.000 0.000 0.281 273 R C -0.744 175.709 176.300 0.255 0.000 1.020 273 R CA -0.567 55.646 56.100 0.189 0.000 0.899 273 R CB 2.322 32.699 30.300 0.127 0.000 1.205 273 R HN 0.707 nan 8.270 nan 0.000 0.450 274 W N 0.000 121.393 121.300 0.154 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.415 57.345 0.117 0.000 1.226 274 W CB 0.000 29.543 29.460 0.138 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535