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 3hla_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 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 0.000 175.015 174.900 0.192 0.000 0.946 1 G CA 0.000 45.194 45.100 0.157 0.000 0.502 2 S N 0.780 116.486 115.700 0.011 0.000 2.499 2 S HA 0.555 5.025 4.470 0.000 0.000 0.275 2 S C -0.038 174.464 174.600 -0.163 0.000 1.257 2 S CA -0.424 57.772 58.200 -0.007 0.000 1.050 2 S CB 0.065 63.248 63.200 -0.028 0.000 0.937 2 S HN 0.540 nan 8.310 nan 0.000 0.490 3 H N 1.753 120.808 119.070 -0.025 0.000 2.797 3 H HA 0.713 5.269 4.556 0.000 0.000 0.362 3 H C -0.257 175.047 175.328 -0.041 0.000 1.183 3 H CA -0.513 55.498 56.048 -0.061 0.000 1.197 3 H CB 2.092 31.726 29.762 -0.212 0.000 1.835 3 H HN 0.802 nan 8.280 nan 0.000 0.567 4 S N 0.736 116.520 115.700 0.139 0.000 2.615 4 S HA 0.523 4.993 4.470 0.000 0.000 0.269 4 S C -1.049 173.657 174.600 0.176 0.000 1.161 4 S CA -1.014 57.269 58.200 0.138 0.000 0.817 4 S CB 2.594 65.899 63.200 0.174 0.000 1.131 4 S HN 0.577 nan 8.310 nan 0.000 0.467 5 M N 1.694 121.412 119.600 0.197 0.000 2.327 5 M HA 0.610 5.090 4.480 0.000 0.000 0.298 5 M C -1.750 174.675 176.300 0.210 0.000 1.065 5 M CA -0.377 55.062 55.300 0.233 0.000 0.916 5 M CB 1.629 34.393 32.600 0.273 0.000 1.630 5 M HN 0.835 nan 8.290 nan 0.000 0.442 6 R N 3.750 124.305 120.500 0.092 0.000 2.673 6 R HA 0.451 4.791 4.340 0.000 0.000 0.281 6 R C -2.094 173.874 176.300 -0.554 0.000 0.991 6 R CA -0.634 55.397 56.100 -0.114 0.000 0.896 6 R CB 1.706 31.913 30.300 -0.155 0.000 1.201 6 R HN 0.710 nan 8.270 nan 0.000 0.457 7 Y N 1.310 121.259 120.300 -0.585 0.000 2.328 7 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 7 Y C -0.343 174.807 175.900 -1.250 0.000 0.960 7 Y CA -0.651 56.930 58.100 -0.864 0.000 1.134 7 Y CB 1.517 39.386 38.460 -0.984 0.000 1.166 7 Y HN 0.390 nan 8.280 nan 0.000 0.464 8 F N 4.212 123.904 119.950 -0.430 0.000 2.385 8 F HA 0.464 4.991 4.527 0.000 0.000 0.360 8 F C -0.818 174.700 175.800 -0.470 0.000 1.122 8 F CA -0.793 57.026 58.000 -0.302 0.000 1.090 8 F CB 0.548 39.472 39.000 -0.127 0.000 1.150 8 F HN 0.275 nan 8.300 nan 0.000 0.472 9 F N 1.424 121.476 119.950 0.170 0.000 2.449 9 F HA 0.519 5.046 4.527 0.000 0.000 0.342 9 F C 0.186 176.066 175.800 0.133 0.000 1.127 9 F CA -0.717 57.357 58.000 0.123 0.000 0.975 9 F CB 1.924 41.152 39.000 0.380 0.000 1.146 9 F HN 0.260 nan 8.300 nan 0.000 0.444 10 T N 1.587 116.247 114.554 0.176 0.000 2.856 10 T HA 0.506 4.856 4.350 0.000 0.000 0.283 10 T C -0.853 174.010 174.700 0.271 0.000 1.008 10 T CA -0.816 61.394 62.100 0.183 0.000 0.997 10 T CB 1.775 70.696 68.868 0.090 0.000 0.992 10 T HN 0.460 nan 8.240 nan 0.000 0.454 11 S N 1.823 117.716 115.700 0.322 0.000 2.672 11 S HA 0.632 5.102 4.470 0.000 0.000 0.291 11 S C -1.070 173.668 174.600 0.230 0.000 1.145 11 S CA -0.559 57.877 58.200 0.393 0.000 1.013 11 S CB 0.654 64.159 63.200 0.509 0.000 1.017 11 S HN 0.484 nan 8.310 nan 0.000 0.487 12 V N 4.754 124.779 119.914 0.186 0.000 2.444 12 V HA 0.500 4.620 4.120 0.000 0.000 0.294 12 V C 0.221 176.383 176.094 0.112 0.000 1.022 12 V CA -0.903 61.468 62.300 0.118 0.000 0.850 12 V CB 1.691 33.558 31.823 0.075 0.000 0.992 12 V HN 0.960 nan 8.190 nan 0.000 0.426 13 S N 4.870 120.632 115.700 0.103 0.000 2.564 13 S HA 0.452 4.922 4.470 0.000 0.000 0.278 13 S C 0.044 174.676 174.600 0.053 0.000 1.333 13 S CA -0.676 57.579 58.200 0.091 0.000 1.048 13 S CB 0.597 63.862 63.200 0.109 0.000 0.900 13 S HN 0.683 nan 8.310 nan 0.000 0.505 14 R N 2.496 123.028 120.500 0.053 0.000 2.666 14 R HA 0.255 4.595 4.340 0.000 0.000 0.275 14 R C -1.577 174.743 176.300 0.033 0.000 1.266 14 R CA -1.953 54.169 56.100 0.036 0.000 1.401 14 R CB 0.526 30.849 30.300 0.040 0.000 1.145 14 R HN 0.623 nan 8.270 nan 0.000 0.581 15 P HA -0.215 nan 4.420 nan 0.000 0.216 15 P C 1.271 178.586 177.300 0.025 0.000 1.153 15 P CA 1.589 64.708 63.100 0.031 0.000 0.858 15 P CB 0.327 32.043 31.700 0.027 0.000 0.789 16 G N -0.130 108.681 108.800 0.018 0.000 2.480 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 16 G C 1.058 175.968 174.900 0.017 0.000 1.200 16 G CA 0.347 45.457 45.100 0.015 0.000 0.782 16 G HN 0.335 nan 8.290 nan 0.000 0.554 17 R N -1.118 119.393 120.500 0.018 0.000 2.626 17 R HA 0.509 4.849 4.340 0.000 0.000 0.274 17 R C -0.035 176.279 176.300 0.023 0.000 1.031 17 R CA 0.310 56.422 56.100 0.019 0.000 0.898 17 R CB 1.233 31.542 30.300 0.015 0.000 1.222 17 R HN 0.946 nan 8.270 nan 0.000 0.455 18 G N 2.227 111.041 108.800 0.025 0.000 2.760 18 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 18 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 18 G C -0.803 174.120 174.900 0.038 0.000 1.359 18 G CA -0.422 44.695 45.100 0.029 0.000 0.861 18 G HN 0.662 nan 8.290 nan 0.000 0.541 19 E N 1.656 121.882 120.200 0.043 0.000 2.422 19 E HA 0.272 4.622 4.350 0.000 0.000 0.260 19 E C -1.706 174.939 176.600 0.074 0.000 1.108 19 E CA -0.461 55.972 56.400 0.055 0.000 0.943 19 E CB 0.510 30.246 29.700 0.060 0.000 0.961 19 E HN 0.431 nan 8.360 nan 0.000 0.443 20 P HA 0.094 nan 4.420 nan 0.000 0.277 20 P C -0.766 176.630 177.300 0.160 0.000 1.240 20 P CA -0.361 62.812 63.100 0.122 0.000 0.798 20 P CB 0.758 32.541 31.700 0.138 0.000 0.979 21 R N 2.281 122.879 120.500 0.163 0.000 2.438 21 R HA 0.384 4.724 4.340 0.000 0.000 0.287 21 R C -1.343 175.147 176.300 0.316 0.000 1.077 21 R CA -0.075 56.138 56.100 0.189 0.000 1.034 21 R CB -0.543 29.830 30.300 0.121 0.000 0.993 21 R HN 0.437 nan 8.270 nan 0.000 0.459 22 F N 5.567 125.622 119.950 0.175 0.000 2.529 22 F HA 0.557 5.084 4.527 0.000 0.000 0.320 22 F C -1.466 174.504 175.800 0.283 0.000 1.118 22 F CA -1.237 56.909 58.000 0.243 0.000 0.915 22 F CB 1.058 40.210 39.000 0.254 0.000 1.161 22 F HN 0.402 nan 8.300 nan 0.000 0.445 23 I N 5.167 125.570 120.570 -0.279 0.000 2.509 23 I HA 0.724 4.894 4.170 0.000 0.000 0.293 23 I C -0.677 175.187 176.117 -0.423 0.000 1.020 23 I CA -1.062 60.118 61.300 -0.200 0.000 1.088 23 I CB 1.705 39.655 38.000 -0.083 0.000 1.267 23 I HN 0.705 nan 8.210 nan 0.000 0.430 24 A N 5.657 128.351 122.820 -0.209 0.000 2.374 24 A HA 0.914 5.234 4.320 0.000 0.000 0.305 24 A C -1.348 176.201 177.584 -0.059 0.000 1.053 24 A CA -0.574 51.373 52.037 -0.150 0.000 0.726 24 A CB 1.494 20.555 19.000 0.102 0.000 1.229 24 A HN 0.406 nan 8.150 nan 0.000 0.431 25 V N 1.290 121.164 119.914 -0.066 0.000 2.656 25 V HA 0.805 4.925 4.120 0.000 0.000 0.307 25 V C 0.586 176.692 176.094 0.021 0.000 1.051 25 V CA -0.101 62.209 62.300 0.017 0.000 0.893 25 V CB 2.191 34.109 31.823 0.157 0.000 0.999 25 V HN 1.273 nan 8.190 nan 0.000 0.426 26 G N 2.232 110.931 108.800 -0.169 0.000 2.448 26 G HA2 0.737 4.697 3.960 0.000 0.000 0.324 26 G HA3 0.737 4.697 3.960 0.000 0.000 0.324 26 G C -1.962 172.867 174.900 -0.118 0.000 1.203 26 G CA -0.422 44.414 45.100 -0.440 0.000 0.954 26 G HN 0.485 nan 8.290 nan 0.000 0.480 27 Y N -0.357 120.039 120.300 0.160 0.000 2.534 27 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 27 Y C -0.418 175.748 175.900 0.443 0.000 1.031 27 Y CA -0.850 57.501 58.100 0.418 0.000 1.022 27 Y CB 3.059 41.725 38.460 0.344 0.000 1.292 27 Y HN 0.403 nan 8.280 nan 0.000 0.459 28 V N 3.900 124.145 119.914 0.552 0.000 2.443 28 V HA 0.283 4.403 4.120 0.000 0.000 0.293 28 V C -0.377 175.941 176.094 0.373 0.000 1.021 28 V CA -0.856 61.639 62.300 0.325 0.000 0.848 28 V CB 1.032 32.923 31.823 0.112 0.000 0.998 28 V HN 0.995 nan 8.190 nan 0.000 0.424 29 D N 3.055 123.641 120.400 0.310 0.000 3.574 29 D HA -0.253 4.387 4.640 0.000 0.000 0.153 29 D C 0.638 177.131 176.300 0.321 0.000 0.965 29 D CA 1.825 55.974 54.000 0.247 0.000 1.047 29 D CB -0.224 40.712 40.800 0.226 0.000 0.492 29 D HN 0.695 nan 8.370 nan 0.000 0.492 30 D N 0.755 121.358 120.400 0.338 0.000 2.336 30 D HA 0.080 4.720 4.640 0.000 0.000 0.228 30 D C -0.141 176.587 176.300 0.714 0.000 1.120 30 D CA 0.467 54.728 54.000 0.435 0.000 0.839 30 D CB 0.033 40.995 40.800 0.269 0.000 0.932 30 D HN 0.070 nan 8.370 nan 0.000 0.509 31 T N 1.025 115.977 114.554 0.664 0.000 2.749 31 T HA 0.150 4.500 4.350 0.000 0.000 0.287 31 T C 0.103 175.005 174.700 0.336 0.000 0.970 31 T CA -0.490 61.908 62.100 0.496 0.000 0.980 31 T CB 2.328 71.472 68.868 0.460 0.000 0.924 31 T HN -0.006 nan 8.240 nan 0.000 0.456 32 Q N 2.737 122.524 119.800 -0.022 0.000 2.314 32 Q HA 0.332 4.672 4.340 0.000 0.000 0.258 32 Q C -0.116 175.888 176.000 0.007 0.000 0.954 32 Q CA -0.244 55.316 55.803 -0.405 0.000 0.890 32 Q CB 0.360 28.765 28.738 -0.556 0.000 1.210 32 Q HN 0.864 nan 8.270 nan 0.000 0.410 33 F N 2.262 122.096 119.950 -0.193 0.000 2.834 33 F HA 0.336 4.863 4.527 0.000 0.000 0.332 33 F C -0.539 175.166 175.800 -0.158 0.000 1.056 33 F CA -0.514 57.340 58.000 -0.243 0.000 1.178 33 F CB 0.618 39.381 39.000 -0.395 0.000 1.037 33 F HN 0.218 nan 8.300 nan 0.000 0.580 34 V N 0.561 120.159 119.914 -0.527 0.000 3.114 34 V HA 0.839 4.959 4.120 0.000 0.000 0.308 34 V C -0.924 175.055 176.094 -0.192 0.000 1.168 34 V CA -1.216 60.902 62.300 -0.302 0.000 1.015 34 V CB 1.848 33.463 31.823 -0.347 0.000 1.050 34 V HN 0.552 nan 8.190 nan 0.000 0.433 35 R N 1.453 121.928 120.500 -0.042 0.000 2.710 35 R HA 0.840 5.180 4.340 0.000 0.000 0.270 35 R C -2.219 174.158 176.300 0.127 0.000 1.021 35 R CA -0.659 55.442 56.100 0.003 0.000 0.889 35 R CB 2.106 32.382 30.300 -0.041 0.000 1.243 35 R HN 0.940 nan 8.270 nan 0.000 0.464 36 F N 1.599 121.542 119.950 -0.011 0.000 2.574 36 F HA 0.493 5.020 4.527 0.000 0.000 0.313 36 F C -1.743 174.067 175.800 0.017 0.000 1.130 36 F CA -0.609 57.413 58.000 0.037 0.000 0.936 36 F CB 2.346 41.409 39.000 0.104 0.000 1.219 36 F HN 0.695 nan 8.300 nan 0.000 0.445 37 D N 3.443 123.399 120.400 -0.740 0.000 2.757 37 D HA 0.242 4.882 4.640 0.000 0.000 0.249 37 D C -0.032 175.822 176.300 -0.744 0.000 1.168 37 D CA -0.206 53.505 54.000 -0.480 0.000 0.870 37 D CB 2.553 43.196 40.800 -0.260 0.000 1.411 37 D HN 0.575 nan 8.370 nan 0.000 0.525 38 S N 1.737 117.270 115.700 -0.278 0.000 2.419 38 S HA -0.102 4.368 4.470 0.000 0.000 0.233 38 S C 0.477 175.028 174.600 -0.082 0.000 1.016 38 S CA 0.680 58.837 58.200 -0.073 0.000 0.974 38 S CB 0.096 63.435 63.200 0.233 0.000 0.786 38 S HN 0.480 nan 8.310 nan 0.000 0.492 39 D N 1.646 121.997 120.400 -0.082 0.000 3.060 39 D HA 0.479 5.119 4.640 0.000 0.000 0.245 39 D C -0.253 175.990 176.300 -0.094 0.000 1.274 39 D CA 0.096 54.062 54.000 -0.057 0.000 0.864 39 D CB 0.171 40.953 40.800 -0.029 0.000 1.073 39 D HN 0.256 nan 8.370 nan 0.000 0.473 40 A N -0.144 122.588 122.820 -0.147 0.000 2.393 40 A HA 0.670 4.990 4.320 0.000 0.000 0.306 40 A C 1.139 178.658 177.584 -0.108 0.000 1.050 40 A CA -0.493 51.459 52.037 -0.141 0.000 0.724 40 A CB 1.680 20.556 19.000 -0.206 0.000 1.248 40 A HN 0.112 nan 8.150 nan 0.000 0.424 41 A N 1.364 124.142 122.820 -0.070 0.000 1.933 41 A HA -0.063 4.257 4.320 0.000 0.000 0.218 41 A C 2.365 179.928 177.584 -0.034 0.000 1.175 41 A CA 2.567 54.578 52.037 -0.042 0.000 0.628 41 A CB -0.979 18.000 19.000 -0.035 0.000 0.814 41 A HN 1.795 nan 8.150 nan 0.000 0.444 42 S N -1.679 113.992 115.700 -0.047 0.000 2.370 42 S HA -0.230 4.240 4.470 0.000 0.000 0.226 42 S C 0.955 175.566 174.600 0.018 0.000 1.033 42 S CA 1.277 59.464 58.200 -0.022 0.000 1.011 42 S CB -0.415 62.764 63.200 -0.035 0.000 0.852 42 S HN 0.572 nan 8.310 nan 0.000 0.457 43 Q N 0.623 120.424 119.800 0.001 0.000 2.468 43 Q HA -0.117 4.223 4.340 0.000 0.000 0.289 43 Q C -0.787 175.383 176.000 0.283 0.000 1.299 43 Q CA 0.881 56.758 55.803 0.124 0.000 0.838 43 Q CB -1.081 27.736 28.738 0.132 0.000 1.195 43 Q HN 0.673 nan 8.270 nan 0.000 0.456 44 R N -0.350 120.295 120.500 0.243 0.000 2.771 44 R HA 0.471 4.811 4.340 0.000 0.000 0.274 44 R C 0.042 176.565 176.300 0.371 0.000 0.987 44 R CA -1.312 54.958 56.100 0.282 0.000 0.908 44 R CB 0.676 31.068 30.300 0.153 0.000 1.213 44 R HN 0.169 nan 8.270 nan 0.000 0.468 45 M N 2.197 122.025 119.600 0.381 0.000 2.307 45 M HA 0.088 4.568 4.480 0.000 0.000 0.346 45 M C -0.455 176.078 176.300 0.388 0.000 1.552 45 M CA 0.965 56.489 55.300 0.374 0.000 1.116 45 M CB 0.005 32.762 32.600 0.261 0.000 1.889 45 M HN 0.344 nan 8.290 nan 0.000 0.460 46 E N 7.074 127.408 120.200 0.224 0.000 2.212 46 E HA 0.517 4.868 4.350 0.000 0.000 0.270 46 E C -2.446 174.194 176.600 0.066 0.000 0.956 46 E CA -2.070 54.346 56.400 0.026 0.000 0.825 46 E CB 0.898 30.566 29.700 -0.054 0.000 1.167 46 E HN 0.489 nan 8.360 nan 0.000 0.400 47 P HA 0.145 nan 4.420 nan 0.000 0.274 47 P C -0.419 176.833 177.300 -0.079 0.000 1.231 47 P CA -0.125 62.965 63.100 -0.016 0.000 0.790 47 P CB 1.187 32.781 31.700 -0.177 0.000 0.951 48 R N 0.578 121.027 120.500 -0.084 0.000 2.538 48 R HA 0.491 4.831 4.340 0.000 0.000 0.372 48 R C -0.627 175.596 176.300 -0.128 0.000 0.950 48 R CA 0.020 56.057 56.100 -0.105 0.000 1.168 48 R CB 0.607 30.843 30.300 -0.106 0.000 1.542 48 R HN 0.593 nan 8.270 nan 0.000 0.536 49 A N -0.029 122.655 122.820 -0.227 0.000 2.427 49 A HA 0.510 4.830 4.320 0.000 0.000 0.298 49 A C -2.378 174.964 177.584 -0.403 0.000 1.036 49 A CA -1.516 50.324 52.037 -0.328 0.000 0.701 49 A CB 1.508 20.143 19.000 -0.609 0.000 1.250 49 A HN -0.043 nan 8.150 nan 0.000 0.412 50 P HA -0.228 nan 4.420 nan 0.000 0.219 50 P C 1.514 178.792 177.300 -0.037 0.000 1.161 50 P CA 2.595 65.664 63.100 -0.053 0.000 0.909 50 P CB -0.132 31.605 31.700 0.061 0.000 0.793 51 W N -1.178 120.139 121.300 0.027 0.000 2.525 51 W HA -0.017 4.643 4.660 0.000 0.000 0.259 51 W C 1.401 177.943 176.519 0.038 0.000 1.253 51 W CA 0.274 57.634 57.345 0.025 0.000 1.262 51 W CB -1.480 27.981 29.460 0.002 0.000 1.122 51 W HN -0.029 nan 8.180 nan 0.000 0.607 52 I N 1.240 121.556 120.570 -0.422 0.000 3.783 52 I HA 0.043 4.213 4.170 0.000 0.000 0.310 52 I C 2.213 178.381 176.117 0.086 0.000 1.274 52 I CA 0.759 61.915 61.300 -0.240 0.000 1.294 52 I CB -0.432 37.286 38.000 -0.471 0.000 1.051 52 I HN -0.120 nan 8.210 nan 0.000 0.435 53 E N 0.098 120.323 120.200 0.042 0.000 2.338 53 E HA -0.230 4.120 4.350 0.000 0.000 0.197 53 E C 1.787 178.473 176.600 0.143 0.000 1.007 53 E CA 0.703 57.155 56.400 0.086 0.000 0.849 53 E CB 0.087 29.772 29.700 -0.026 0.000 0.774 53 E HN 0.638 nan 8.360 nan 0.000 0.506 54 Q N 0.218 120.098 119.800 0.133 0.000 2.291 54 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 54 Q C 0.300 176.403 176.000 0.171 0.000 0.970 54 Q CA 0.459 56.343 55.803 0.134 0.000 0.876 54 Q CB 0.022 28.835 28.738 0.127 0.000 0.935 54 Q HN 0.058 nan 8.270 nan 0.000 0.455 55 E N 1.103 121.427 120.200 0.208 0.000 2.376 55 E HA 0.162 4.512 4.350 0.000 0.000 0.266 55 E C 0.045 176.876 176.600 0.384 0.000 1.009 55 E CA 0.153 56.654 56.400 0.168 0.000 0.902 55 E CB 0.648 30.195 29.700 -0.254 0.000 0.972 55 E HN 0.260 nan 8.360 nan 0.000 0.439 56 G N 4.039 113.009 108.800 0.283 0.000 2.667 56 G HA2 0.095 4.055 3.960 0.000 0.000 0.250 56 G HA3 0.095 4.055 3.960 0.000 0.000 0.250 56 G C -1.597 173.555 174.900 0.421 0.000 1.212 56 G CA -0.970 44.309 45.100 0.298 0.000 0.874 56 G HN 0.496 nan 8.290 nan 0.000 0.561 57 P HA -0.015 nan 4.420 nan 0.000 0.226 57 P C 1.460 178.917 177.300 0.261 0.000 1.153 57 P CA 0.846 64.160 63.100 0.356 0.000 0.777 57 P CB 0.323 32.158 31.700 0.224 0.000 0.794 58 E N -1.412 118.910 120.200 0.203 0.000 2.110 58 E HA -0.236 4.114 4.350 0.000 0.000 0.193 58 E C 1.707 178.375 176.600 0.113 0.000 0.988 58 E CA 0.935 57.420 56.400 0.143 0.000 0.804 58 E CB -0.344 29.439 29.700 0.138 0.000 0.745 58 E HN 0.267 nan 8.360 nan 0.000 0.458 59 Y N -0.718 119.572 120.300 -0.016 0.000 2.153 59 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 59 Y C 1.613 177.303 175.900 -0.349 0.000 1.127 59 Y CA 1.870 59.832 58.100 -0.231 0.000 1.131 59 Y CB -0.451 37.803 38.460 -0.344 0.000 0.995 59 Y HN 0.083 nan 8.280 nan 0.000 0.505 60 W N 0.995 122.410 121.300 0.191 0.000 2.402 60 W HA -0.147 4.513 4.660 0.000 0.000 0.286 60 W C 2.068 178.576 176.519 -0.017 0.000 1.221 60 W CA 1.124 58.510 57.345 0.068 0.000 1.257 60 W CB -0.228 29.314 29.460 0.136 0.000 1.120 60 W HN 0.096 nan 8.180 nan 0.000 0.551 61 D N -0.683 119.813 120.400 0.160 0.000 2.234 61 D HA -0.062 4.578 4.640 0.000 0.000 0.205 61 D C 2.320 178.605 176.300 -0.025 0.000 0.962 61 D CA 1.497 55.542 54.000 0.075 0.000 0.855 61 D CB -0.409 40.441 40.800 0.082 0.000 0.951 61 D HN 0.286 nan 8.370 nan 0.000 0.500 62 G N 0.707 109.444 108.800 -0.104 0.000 2.453 62 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 62 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 62 G C 1.590 176.327 174.900 -0.271 0.000 1.147 62 G CA 0.142 45.139 45.100 -0.171 0.000 0.802 62 G HN 0.078 nan 8.290 nan 0.000 0.535 63 E N 0.654 120.609 120.200 -0.409 0.000 2.107 63 E HA -0.058 4.292 4.350 0.000 0.000 0.191 63 E C 2.719 179.175 176.600 -0.240 0.000 0.982 63 E CA 1.003 57.141 56.400 -0.435 0.000 0.809 63 E CB -0.590 28.723 29.700 -0.645 0.000 0.756 63 E HN 0.260 nan 8.360 nan 0.000 0.459 64 T N 1.113 115.601 114.554 -0.110 0.000 2.708 64 T HA -0.145 4.205 4.350 0.000 0.000 0.266 64 T C 1.968 176.594 174.700 -0.123 0.000 1.037 64 T CA 1.271 63.343 62.100 -0.046 0.000 1.146 64 T CB -0.102 68.807 68.868 0.067 0.000 0.865 64 T HN 0.114 nan 8.240 nan 0.000 0.435 65 R N 0.878 121.314 120.500 -0.107 0.000 2.096 65 R HA -0.118 4.222 4.340 0.000 0.000 0.240 65 R C 2.367 178.574 176.300 -0.156 0.000 1.139 65 R CA 1.615 57.648 56.100 -0.113 0.000 0.952 65 R CB -0.031 30.214 30.300 -0.092 0.000 0.854 65 R HN 0.344 nan 8.270 nan 0.000 0.436 66 K N -0.579 119.709 120.400 -0.186 0.000 2.076 66 K HA -0.052 4.268 4.320 0.000 0.000 0.204 66 K C 1.945 178.383 176.600 -0.271 0.000 1.051 66 K CA 1.030 57.203 56.287 -0.189 0.000 0.949 66 K CB -0.182 32.191 32.500 -0.211 0.000 0.726 66 K HN 0.056 nan 8.250 nan 0.000 0.443 67 V N 2.049 121.743 119.914 -0.367 0.000 2.720 67 V HA -0.217 3.903 4.120 0.000 0.000 0.256 67 V C 1.738 177.529 176.094 -0.505 0.000 1.082 67 V CA 1.733 63.770 62.300 -0.438 0.000 1.101 67 V CB -0.247 31.365 31.823 -0.351 0.000 0.693 67 V HN 0.244 nan 8.190 nan 0.000 0.479 68 K N -0.418 119.699 120.400 -0.471 0.000 2.167 68 K HA 0.076 4.396 4.320 0.000 0.000 0.203 68 K C 2.266 178.661 176.600 -0.343 0.000 1.052 68 K CA 1.018 57.035 56.287 -0.450 0.000 0.956 68 K CB -0.268 32.054 32.500 -0.296 0.000 0.735 68 K HN 0.534 nan 8.250 nan 0.000 0.451 69 A N 1.298 123.977 122.820 -0.235 0.000 1.892 69 A HA -0.237 4.083 4.320 0.000 0.000 0.218 69 A C 1.725 179.166 177.584 -0.238 0.000 1.188 69 A CA 1.786 53.717 52.037 -0.178 0.000 0.631 69 A CB -0.823 18.117 19.000 -0.099 0.000 0.822 69 A HN 0.276 nan 8.150 nan 0.000 0.447 70 H N 0.574 119.363 119.070 -0.467 0.000 2.353 70 H HA -0.092 4.464 4.556 0.000 0.000 0.300 70 H C 2.727 177.475 175.328 -0.966 0.000 1.090 70 H CA 1.927 57.595 56.048 -0.634 0.000 1.327 70 H CB -0.402 28.967 29.762 -0.655 0.000 1.383 70 H HN 0.665 nan 8.280 nan 0.000 0.508 71 S N 0.422 115.441 115.700 -1.135 0.000 2.370 71 S HA -0.203 4.267 4.470 0.000 0.000 0.226 71 S C 1.904 176.131 174.600 -0.623 0.000 1.033 71 S CA 1.077 58.368 58.200 -1.514 0.000 1.011 71 S CB -0.127 62.337 63.200 -1.227 0.000 0.852 71 S HN 0.371 nan 8.310 nan 0.000 0.457 72 Q N 1.338 120.887 119.800 -0.417 0.000 2.119 72 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 72 Q C 2.630 178.535 176.000 -0.158 0.000 0.972 72 Q CA 1.925 57.595 55.803 -0.222 0.000 0.847 72 Q CB -1.164 27.466 28.738 -0.181 0.000 0.903 72 Q HN 0.929 nan 8.270 nan 0.000 0.433 73 T N -2.673 111.772 114.554 -0.182 0.000 2.995 73 T HA -0.091 4.259 4.350 0.000 0.000 0.269 73 T C 1.476 176.240 174.700 0.107 0.000 1.091 73 T CA 1.087 63.152 62.100 -0.058 0.000 1.128 73 T CB -0.376 68.449 68.868 -0.073 0.000 0.891 73 T HN 0.454 nan 8.240 nan 0.000 0.492 74 H N -0.027 119.000 119.070 -0.072 0.000 2.535 74 H HA 0.249 4.805 4.556 0.000 0.000 0.273 74 H C 2.672 178.016 175.328 0.026 0.000 0.983 74 H CA 0.227 56.297 56.048 0.036 0.000 1.238 74 H CB 0.230 30.064 29.762 0.120 0.000 1.412 74 H HN 0.236 nan 8.280 nan 0.000 0.562 75 R N 1.085 121.641 120.500 0.093 0.000 2.062 75 R HA -0.110 4.230 4.340 0.000 0.000 0.231 75 R C 2.087 178.404 176.300 0.028 0.000 1.136 75 R CA 1.260 57.390 56.100 0.051 0.000 0.948 75 R CB -0.243 30.056 30.300 -0.001 0.000 0.845 75 R HN 0.077 nan 8.270 nan 0.000 0.430 76 V N 2.074 121.989 119.914 0.002 0.000 2.231 76 V HA -0.295 3.825 4.120 0.000 0.000 0.248 76 V C 1.882 177.951 176.094 -0.042 0.000 1.054 76 V CA 2.268 64.554 62.300 -0.025 0.000 1.015 76 V CB -0.670 31.133 31.823 -0.033 0.000 0.638 76 V HN 0.385 nan 8.190 nan 0.000 0.444 77 D N 0.035 120.426 120.400 -0.014 0.000 2.170 77 D HA -0.207 4.433 4.640 0.000 0.000 0.193 77 D C 2.030 178.270 176.300 -0.099 0.000 1.004 77 D CA 1.482 55.447 54.000 -0.057 0.000 0.860 77 D CB -0.377 40.449 40.800 0.044 0.000 0.931 77 D HN 0.372 nan 8.370 nan 0.000 0.448 78 L N 0.045 121.259 121.223 -0.014 0.000 2.201 78 L HA -0.023 4.317 4.340 0.000 0.000 0.212 78 L C 2.469 179.312 176.870 -0.045 0.000 1.105 78 L CA 1.088 55.932 54.840 0.006 0.000 0.775 78 L CB -0.389 41.737 42.059 0.111 0.000 0.913 78 L HN 0.084 nan 8.230 nan 0.000 0.440 79 G N -0.688 108.076 108.800 -0.060 0.000 2.404 79 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 79 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 79 G C 1.530 176.327 174.900 -0.172 0.000 1.189 79 G CA 1.088 46.141 45.100 -0.078 0.000 0.789 79 G HN 0.276 nan 8.290 nan 0.000 0.533 80 T N 1.718 116.121 114.554 -0.251 0.000 2.624 80 T HA -0.179 4.171 4.350 0.000 0.000 0.268 80 T C 2.262 176.596 174.700 -0.611 0.000 1.041 80 T CA 1.277 63.101 62.100 -0.460 0.000 1.159 80 T CB -0.337 68.221 68.868 -0.517 0.000 0.863 80 T HN 0.027 nan 8.240 nan 0.000 0.434 81 L N 0.785 121.706 121.223 -0.503 0.000 2.131 81 L HA 0.049 4.389 4.340 0.000 0.000 0.210 81 L C 2.545 179.294 176.870 -0.202 0.000 1.092 81 L CA 1.468 56.022 54.840 -0.477 0.000 0.759 81 L CB -0.781 40.733 42.059 -0.907 0.000 0.903 81 L HN 0.175 nan 8.230 nan 0.000 0.435 82 R N -1.070 119.333 120.500 -0.162 0.000 2.148 82 R HA -0.076 4.264 4.340 0.000 0.000 0.223 82 R C 2.164 178.460 176.300 -0.008 0.000 1.088 82 R CA 1.023 57.094 56.100 -0.049 0.000 0.985 82 R CB -0.327 29.946 30.300 -0.046 0.000 0.880 82 R HN 0.428 nan 8.270 nan 0.000 0.451 83 G N -0.293 108.463 108.800 -0.073 0.000 2.414 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 83 G C 1.211 176.152 174.900 0.069 0.000 1.188 83 G CA 0.560 45.645 45.100 -0.025 0.000 0.783 83 G HN 0.378 nan 8.290 nan 0.000 0.537 84 Y N -0.800 119.452 120.300 -0.079 0.000 2.151 84 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 84 Y C 2.356 178.115 175.900 -0.235 0.000 1.166 84 Y CA 0.920 58.912 58.100 -0.181 0.000 1.163 84 Y CB -0.140 38.152 38.460 -0.281 0.000 0.974 84 Y HN 0.219 nan 8.280 nan 0.000 0.511 85 Y N -0.600 119.780 120.300 0.133 0.000 2.457 85 Y HA 0.090 4.640 4.550 0.000 0.000 0.263 85 Y C 0.622 176.563 175.900 0.068 0.000 1.164 85 Y CA -0.102 58.062 58.100 0.107 0.000 1.274 85 Y CB -0.146 38.394 38.460 0.134 0.000 1.097 85 Y HN 0.128 nan 8.280 nan 0.000 0.523 86 N N 2.174 120.970 118.700 0.160 0.000 2.708 86 N HA -0.214 4.526 4.740 0.000 0.000 0.255 86 N C -0.878 174.692 175.510 0.099 0.000 1.046 86 N CA 0.273 53.383 53.050 0.100 0.000 0.715 86 N CB -0.592 37.942 38.487 0.078 0.000 0.895 86 N HN 0.536 nan 8.380 nan 0.000 0.545 87 Q N -0.068 119.784 119.800 0.088 0.000 2.240 87 Q HA 0.433 4.773 4.340 0.000 0.000 0.260 87 Q C 0.157 176.202 176.000 0.075 0.000 1.018 87 Q CA -0.649 55.201 55.803 0.079 0.000 0.898 87 Q CB 1.492 30.248 28.738 0.030 0.000 1.301 87 Q HN 0.342 nan 8.270 nan 0.000 0.469 88 S N -0.158 115.600 115.700 0.096 0.000 2.593 88 S HA 0.003 4.473 4.470 0.000 0.000 0.269 88 S C 0.623 175.289 174.600 0.109 0.000 1.334 88 S CA -0.173 58.079 58.200 0.087 0.000 1.015 88 S CB 0.567 63.814 63.200 0.079 0.000 0.912 88 S HN 0.606 nan 8.310 nan 0.000 0.541 89 E N 1.964 122.212 120.200 0.079 0.000 2.347 89 E HA 0.031 4.381 4.350 0.000 0.000 0.196 89 E C 0.806 177.452 176.600 0.077 0.000 1.008 89 E CA 0.834 57.279 56.400 0.074 0.000 0.852 89 E CB -0.031 29.698 29.700 0.049 0.000 0.783 89 E HN 0.619 nan 8.360 nan 0.000 0.505 90 A N 1.410 124.272 122.820 0.069 0.000 2.855 90 A HA 0.487 4.807 4.320 0.000 0.000 0.301 90 A C 0.202 177.802 177.584 0.027 0.000 1.076 90 A CA -0.191 51.873 52.037 0.046 0.000 1.004 90 A CB 0.468 19.486 19.000 0.031 0.000 1.152 90 A HN 0.146 nan 8.150 nan 0.000 0.531 91 G N -0.674 108.147 108.800 0.033 0.000 2.533 91 G HA2 0.527 4.487 3.960 0.000 0.000 0.304 91 G HA3 0.527 4.487 3.960 0.000 0.000 0.304 91 G C -0.381 174.427 174.900 -0.153 0.000 1.263 91 G CA -0.315 44.749 45.100 -0.059 0.000 0.964 91 G HN 0.176 nan 8.290 nan 0.000 0.479 92 S N -0.080 115.472 115.700 -0.246 0.000 2.617 92 S HA 0.562 5.032 4.470 0.000 0.000 0.269 92 S C -0.579 173.580 174.600 -0.735 0.000 1.292 92 S CA -0.418 57.620 58.200 -0.270 0.000 1.010 92 S CB 0.647 63.760 63.200 -0.147 0.000 0.944 92 S HN 0.546 nan 8.310 nan 0.000 0.536 93 H N 0.365 119.432 119.070 -0.004 0.000 2.851 93 H HA 0.363 4.919 4.556 0.000 0.000 0.372 93 H C -0.881 174.438 175.328 -0.015 0.000 1.158 93 H CA -0.500 55.505 56.048 -0.072 0.000 1.159 93 H CB 1.705 31.497 29.762 0.050 0.000 1.757 93 H HN 0.466 nan 8.280 nan 0.000 0.546 94 T N 2.508 117.060 114.554 -0.005 0.000 2.758 94 T HA 0.363 4.713 4.350 0.000 0.000 0.285 94 T C 0.677 175.443 174.700 0.111 0.000 0.981 94 T CA -0.786 61.343 62.100 0.047 0.000 0.965 94 T CB 0.858 69.721 68.868 -0.010 0.000 0.927 94 T HN 0.414 nan 8.240 nan 0.000 0.448 95 V N 1.892 121.887 119.914 0.135 0.000 2.716 95 V HA 0.708 4.828 4.120 0.000 0.000 0.304 95 V C -0.632 175.399 176.094 -0.106 0.000 1.053 95 V CA -0.892 61.399 62.300 -0.015 0.000 0.984 95 V CB 1.435 33.186 31.823 -0.119 0.000 1.021 95 V HN 0.864 nan 8.190 nan 0.000 0.467 96 Q N 1.943 121.578 119.800 -0.275 0.000 2.289 96 Q HA 0.582 4.922 4.340 0.000 0.000 0.270 96 Q C -1.016 174.865 176.000 -0.198 0.000 1.038 96 Q CA -0.588 55.161 55.803 -0.090 0.000 0.812 96 Q CB 3.105 31.837 28.738 -0.009 0.000 1.300 96 Q HN 0.888 nan 8.270 nan 0.000 0.427 97 R N 2.500 123.081 120.500 0.135 0.000 2.740 97 R HA 0.671 5.011 4.340 0.000 0.000 0.282 97 R C -1.417 175.087 176.300 0.340 0.000 0.969 97 R CA -0.611 55.647 56.100 0.263 0.000 0.918 97 R CB 1.512 32.143 30.300 0.552 0.000 1.175 97 R HN 0.530 nan 8.270 nan 0.000 0.464 98 M N 5.452 125.207 119.600 0.259 0.000 2.213 98 M HA 0.305 4.785 4.480 0.000 0.000 0.286 98 M C -2.068 174.420 176.300 0.312 0.000 1.008 98 M CA -0.648 54.730 55.300 0.129 0.000 0.937 98 M CB 1.539 34.191 32.600 0.087 0.000 1.600 98 M HN 0.769 nan 8.290 nan 0.000 0.450 99 Y N 1.939 122.408 120.300 0.281 0.000 2.638 99 Y HA 0.987 5.537 4.550 0.000 0.000 0.339 99 Y C -0.217 175.939 175.900 0.427 0.000 1.084 99 Y CA -0.654 57.712 58.100 0.444 0.000 1.068 99 Y CB 1.427 40.230 38.460 0.571 0.000 1.294 99 Y HN 0.866 nan 8.280 nan 0.000 0.480 100 G N -0.799 108.373 108.800 0.621 0.000 2.315 100 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 100 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 100 G C -1.764 173.005 174.900 -0.218 0.000 1.300 100 G CA -0.479 44.829 45.100 0.348 0.000 0.843 100 G HN 1.597 nan 8.290 nan 0.000 0.527 101 c N -0.676 117.837 118.600 -0.146 0.000 2.888 101 c HA 0.902 5.472 4.570 0.000 0.000 0.308 101 c C -1.242 172.819 174.090 -0.050 0.000 1.213 101 c CA -1.247 54.986 56.329 -0.160 0.000 1.461 101 c CB 1.719 44.271 42.510 0.070 0.000 1.934 101 c HN 0.771 nan 8.230 nan 0.000 0.474 102 D N 1.180 121.537 120.400 -0.070 0.000 2.252 102 D HA 0.662 5.302 4.640 0.000 0.000 0.245 102 D C -0.149 176.113 176.300 -0.064 0.000 1.009 102 D CA -0.092 53.905 54.000 -0.005 0.000 0.870 102 D CB 2.186 42.997 40.800 0.018 0.000 1.251 102 D HN 0.925 nan 8.370 nan 0.000 0.460 103 V N -1.902 117.997 119.914 -0.025 0.000 2.960 103 V HA 0.948 5.068 4.120 0.000 0.000 0.315 103 V C 0.461 176.578 176.094 0.038 0.000 1.087 103 V CA -0.684 61.607 62.300 -0.014 0.000 0.982 103 V CB 1.550 33.352 31.823 -0.035 0.000 1.039 103 V HN 0.549 nan 8.190 nan 0.000 0.437 104 G N 0.832 109.676 108.800 0.073 0.000 2.543 104 G HA2 0.411 4.371 3.960 0.000 0.000 0.267 104 G HA3 0.411 4.371 3.960 0.000 0.000 0.267 104 G C 0.758 175.792 174.900 0.224 0.000 1.406 104 G CA 0.164 45.326 45.100 0.104 0.000 1.048 104 G HN 0.883 nan 8.290 nan 0.000 0.548 105 S N 0.458 116.260 115.700 0.170 0.000 2.419 105 S HA -0.127 4.343 4.470 0.000 0.000 0.233 105 S C 1.814 176.517 174.600 0.171 0.000 1.016 105 S CA 1.761 60.071 58.200 0.184 0.000 0.974 105 S CB -0.236 63.018 63.200 0.090 0.000 0.786 105 S HN 0.733 nan 8.310 nan 0.000 0.492 106 D N -1.093 119.398 120.400 0.151 0.000 2.349 106 D HA -0.089 4.551 4.640 0.000 0.000 0.224 106 D C 0.486 176.930 176.300 0.240 0.000 1.029 106 D CA -0.128 53.944 54.000 0.119 0.000 0.879 106 D CB -0.763 40.088 40.800 0.084 0.000 0.906 106 D HN 0.614 nan 8.370 nan 0.000 0.528 107 W N 0.428 121.744 121.300 0.026 0.000 2.869 107 W HA -0.300 4.360 4.660 0.000 0.000 0.285 107 W C -0.174 176.362 176.519 0.029 0.000 1.098 107 W CA -0.309 57.050 57.345 0.023 0.000 0.571 107 W CB -1.047 28.409 29.460 -0.007 0.000 2.131 107 W HN 0.090 nan 8.180 nan 0.000 1.367 108 R N 0.158 120.787 120.500 0.215 0.000 2.532 108 R HA 0.358 4.698 4.340 0.000 0.000 0.272 108 R C 0.193 176.577 176.300 0.140 0.000 1.032 108 R CA -0.913 55.279 56.100 0.154 0.000 1.089 108 R CB 0.379 30.755 30.300 0.126 0.000 1.098 108 R HN -0.080 nan 8.270 nan 0.000 0.526 109 F N 2.156 122.109 119.950 0.004 0.000 2.623 109 F HA -0.072 4.455 4.527 0.000 0.000 0.383 109 F C 0.449 176.248 175.800 -0.002 0.000 1.077 109 F CA 0.263 58.252 58.000 -0.018 0.000 1.268 109 F CB 0.426 39.405 39.000 -0.035 0.000 1.053 109 F HN 0.375 nan 8.300 nan 0.000 0.571 110 L N 5.383 126.168 121.223 -0.730 0.000 2.675 110 L HA 0.448 4.788 4.340 0.000 0.000 0.178 110 L C 0.053 176.401 176.870 -0.871 0.000 1.135 110 L CA 0.728 55.211 54.840 -0.595 0.000 0.855 110 L CB -0.373 41.529 42.059 -0.261 0.000 1.235 110 L HN 0.692 nan 8.230 nan 0.000 0.499 111 R N -1.077 118.932 120.500 -0.820 0.000 2.808 111 R HA 0.630 4.970 4.340 0.000 0.000 0.272 111 R C -1.262 174.793 176.300 -0.407 0.000 0.995 111 R CA -0.341 55.468 56.100 -0.484 0.000 0.917 111 R CB 1.808 32.045 30.300 -0.105 0.000 1.217 111 R HN 0.305 nan 8.270 nan 0.000 0.471 112 G N 1.613 110.360 108.800 -0.088 0.000 2.667 112 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 112 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 112 G C -2.046 172.777 174.900 -0.129 0.000 1.377 112 G CA -0.556 44.491 45.100 -0.088 0.000 0.964 112 G HN 0.483 nan 8.290 nan 0.000 0.493 113 Y N -1.060 119.398 120.300 0.263 0.000 2.581 113 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 113 Y C -0.963 175.157 175.900 0.368 0.000 1.108 113 Y CA -1.856 56.393 58.100 0.249 0.000 1.033 113 Y CB 1.787 40.357 38.460 0.184 0.000 1.318 113 Y HN 0.776 nan 8.280 nan 0.000 0.459 114 H N 1.700 121.040 119.070 0.449 0.000 3.021 114 H HA 0.442 4.998 4.556 0.000 0.000 0.293 114 H C -1.430 174.195 175.328 0.496 0.000 1.244 114 H CA -0.446 55.890 56.048 0.480 0.000 1.596 114 H CB 0.852 30.829 29.762 0.359 0.000 1.720 114 H HN 0.757 nan 8.280 nan 0.000 0.537 115 Q N 2.821 122.714 119.800 0.155 0.000 2.385 115 Q HA 0.382 4.722 4.340 0.000 0.000 0.262 115 Q C -1.193 174.950 176.000 0.237 0.000 1.050 115 Q CA -1.328 54.610 55.803 0.225 0.000 0.903 115 Q CB 2.653 31.526 28.738 0.225 0.000 1.325 115 Q HN 0.579 nan 8.270 nan 0.000 0.485 116 Y N -1.007 119.413 120.300 0.200 0.000 2.436 116 Y HA 0.564 5.114 4.550 0.000 0.000 0.327 116 Y C -1.919 174.144 175.900 0.271 0.000 1.138 116 Y CA -0.515 57.725 58.100 0.233 0.000 1.042 116 Y CB 1.942 40.592 38.460 0.317 0.000 1.302 116 Y HN 0.911 nan 8.280 nan 0.000 0.439 117 A N 3.899 126.710 122.820 -0.015 0.000 2.479 117 A HA 0.782 5.102 4.320 0.000 0.000 0.296 117 A C -2.606 175.036 177.584 0.098 0.000 1.121 117 A CA -0.643 51.487 52.037 0.155 0.000 0.743 117 A CB 1.594 20.649 19.000 0.091 0.000 1.323 117 A HN 0.719 nan 8.150 nan 0.000 0.415 118 Y N 0.449 120.777 120.300 0.046 0.000 2.421 118 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 118 Y C -0.150 175.739 175.900 -0.019 0.000 0.996 118 Y CA -0.995 57.088 58.100 -0.027 0.000 1.046 118 Y CB 1.419 39.854 38.460 -0.042 0.000 1.226 118 Y HN 0.891 nan 8.280 nan 0.000 0.445 119 D N 4.162 124.305 120.400 -0.428 0.000 2.860 119 D HA -0.216 4.424 4.640 0.000 0.000 0.229 119 D C 1.104 177.300 176.300 -0.172 0.000 1.169 119 D CA 2.192 55.967 54.000 -0.376 0.000 0.737 119 D CB -1.047 39.412 40.800 -0.567 0.000 1.080 119 D HN 1.273 nan 8.370 nan 0.000 0.424 120 G N -1.146 107.603 108.800 -0.086 0.000 2.284 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.201 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.201 120 G C 0.243 175.146 174.900 0.004 0.000 0.998 120 G CA 0.212 45.289 45.100 -0.039 0.000 0.651 120 G HN 0.426 nan 8.290 nan 0.000 0.489 121 K N 0.796 121.216 120.400 0.033 0.000 2.340 121 K HA 0.528 4.848 4.320 0.000 0.000 0.244 121 K C -1.183 175.511 176.600 0.156 0.000 0.973 121 K CA -1.102 55.234 56.287 0.081 0.000 0.828 121 K CB 1.381 33.928 32.500 0.078 0.000 1.226 121 K HN 0.020 nan 8.250 nan 0.000 0.437 122 D N 1.341 121.834 120.400 0.154 0.000 2.533 122 D HA -0.085 4.555 4.640 0.000 0.000 0.236 122 D C -0.161 176.308 176.300 0.282 0.000 1.137 122 D CA 0.703 54.822 54.000 0.199 0.000 0.867 122 D CB 0.332 41.218 40.800 0.142 0.000 1.170 122 D HN 0.482 nan 8.370 nan 0.000 0.474 123 Y N 2.455 122.898 120.300 0.238 0.000 2.837 123 Y HA 0.386 4.936 4.550 0.000 0.000 0.212 123 Y C 0.119 176.138 175.900 0.198 0.000 0.997 123 Y CA -0.234 58.024 58.100 0.263 0.000 1.530 123 Y CB 0.556 39.264 38.460 0.415 0.000 1.272 123 Y HN 0.397 nan 8.280 nan 0.000 0.480 124 I N 1.236 121.938 120.570 0.220 0.000 2.647 124 I HA 0.703 4.873 4.170 0.000 0.000 0.295 124 I C -1.653 174.713 176.117 0.415 0.000 1.078 124 I CA -0.983 60.398 61.300 0.135 0.000 1.048 124 I CB 1.957 39.904 38.000 -0.087 0.000 1.239 124 I HN 0.327 nan 8.210 nan 0.000 0.421 125 A N 6.766 129.856 122.820 0.450 0.000 2.455 125 A HA 0.603 4.923 4.320 0.000 0.000 0.300 125 A C -1.420 176.445 177.584 0.469 0.000 1.040 125 A CA -0.532 51.782 52.037 0.463 0.000 0.697 125 A CB 1.565 20.741 19.000 0.293 0.000 1.265 125 A HN 0.714 nan 8.150 nan 0.000 0.407 126 L N 1.429 122.890 121.223 0.396 0.000 2.464 126 L HA 0.393 4.733 4.340 0.000 0.000 0.264 126 L C 0.390 177.250 176.870 -0.016 0.000 1.199 126 L CA 0.333 55.118 54.840 -0.092 0.000 0.818 126 L CB 0.422 42.309 42.059 -0.286 0.000 1.102 126 L HN 0.686 nan 8.230 nan 0.000 0.473 127 K N 2.076 122.402 120.400 -0.123 0.000 2.098 127 K HA 0.102 4.422 4.320 0.000 0.000 0.257 127 K C 0.660 177.264 176.600 0.006 0.000 0.999 127 K CA -0.502 55.772 56.287 -0.023 0.000 0.924 127 K CB 1.017 33.496 32.500 -0.036 0.000 1.028 127 K HN 0.570 nan 8.250 nan 0.000 0.466 128 E N 1.389 121.617 120.200 0.046 0.000 2.219 128 E HA -0.232 4.118 4.350 0.000 0.000 0.198 128 E C 1.273 177.904 176.600 0.051 0.000 0.998 128 E CA 1.612 58.051 56.400 0.065 0.000 0.818 128 E CB 0.008 29.741 29.700 0.054 0.000 0.741 128 E HN 0.599 nan 8.360 nan 0.000 0.477 129 D N -0.556 119.857 120.400 0.021 0.000 2.348 129 D HA -0.119 4.521 4.640 0.000 0.000 0.211 129 D C 0.613 176.913 176.300 -0.001 0.000 0.998 129 D CA 0.156 54.166 54.000 0.016 0.000 0.873 129 D CB 0.189 40.990 40.800 0.002 0.000 0.925 129 D HN 0.108 nan 8.370 nan 0.000 0.524 130 L N -0.512 120.690 121.223 -0.034 0.000 4.232 130 L HA -0.241 4.099 4.340 0.000 0.000 0.415 130 L C 1.035 177.820 176.870 -0.142 0.000 1.168 130 L CA 0.802 55.591 54.840 -0.086 0.000 0.966 130 L CB -1.570 40.484 42.059 -0.008 0.000 2.052 130 L HN 0.155 nan 8.230 nan 0.000 0.887 131 R N -2.083 118.334 120.500 -0.139 0.000 2.435 131 R HA 0.364 4.704 4.340 0.000 0.000 0.221 131 R C 0.774 176.987 176.300 -0.144 0.000 0.885 131 R CA 0.750 56.785 56.100 -0.108 0.000 1.018 131 R CB 0.680 30.960 30.300 -0.035 0.000 1.259 131 R HN 0.467 nan 8.270 nan 0.000 0.597 132 S N -1.087 114.497 115.700 -0.194 0.000 2.745 132 S HA 0.613 5.083 4.470 0.000 0.000 0.306 132 S C -1.342 173.050 174.600 -0.347 0.000 1.137 132 S CA -0.932 57.168 58.200 -0.165 0.000 0.900 132 S CB 1.295 64.483 63.200 -0.020 0.000 1.176 132 S HN 0.166 nan 8.310 nan 0.000 0.520 133 W N 0.027 121.374 121.300 0.078 0.000 2.785 133 W HA 0.535 5.195 4.660 0.000 0.000 0.333 133 W C -0.722 175.822 176.519 0.042 0.000 1.062 133 W CA -0.560 56.844 57.345 0.098 0.000 1.233 133 W CB 1.946 31.474 29.460 0.115 0.000 1.413 133 W HN 0.527 nan 8.180 nan 0.000 0.489 134 T N 2.999 117.707 114.554 0.256 0.000 2.811 134 T HA 0.540 4.890 4.350 0.000 0.000 0.309 134 T C 0.056 174.819 174.700 0.105 0.000 1.005 134 T CA -0.339 61.846 62.100 0.142 0.000 0.955 134 T CB 0.153 69.091 68.868 0.116 0.000 0.970 134 T HN 0.474 nan 8.240 nan 0.000 0.496 135 A N 2.480 125.307 122.820 0.012 0.000 2.320 135 A HA 0.678 4.998 4.320 0.000 0.000 0.287 135 A C 1.316 178.841 177.584 -0.097 0.000 1.181 135 A CA -0.672 51.293 52.037 -0.119 0.000 0.831 135 A CB 0.300 19.170 19.000 -0.216 0.000 1.102 135 A HN 0.908 nan 8.150 nan 0.000 0.513 136 A N 1.896 124.655 122.820 -0.101 0.000 2.238 136 A HA 0.256 4.577 4.320 0.000 0.000 0.208 136 A C 0.690 178.252 177.584 -0.036 0.000 1.177 136 A CA 0.957 52.973 52.037 -0.035 0.000 0.804 136 A CB -0.106 18.908 19.000 0.022 0.000 0.823 136 A HN 0.869 nan 8.150 nan 0.000 0.482 137 D N -2.679 117.661 120.400 -0.100 0.000 2.759 137 D HA 0.319 4.959 4.640 0.000 0.000 0.321 137 D C 0.149 176.365 176.300 -0.141 0.000 1.267 137 D CA -0.458 53.503 54.000 -0.064 0.000 0.933 137 D CB 0.868 41.671 40.800 0.006 0.000 1.431 137 D HN -0.071 nan 8.370 nan 0.000 0.504 138 M N 0.496 120.010 119.600 -0.143 0.000 2.492 138 M HA 0.162 4.642 4.480 0.000 0.000 0.255 138 M C 1.598 177.721 176.300 -0.296 0.000 1.139 138 M CA 0.338 55.526 55.300 -0.185 0.000 1.096 138 M CB -0.310 32.208 32.600 -0.137 0.000 1.360 138 M HN 0.442 nan 8.290 nan 0.000 0.480 139 A N 0.705 123.314 122.820 -0.351 0.000 1.854 139 A HA 0.071 4.391 4.320 0.000 0.000 0.214 139 A C 2.319 179.676 177.584 -0.378 0.000 1.192 139 A CA 1.825 53.583 52.037 -0.466 0.000 0.611 139 A CB -0.839 17.874 19.000 -0.479 0.000 0.832 139 A HN 0.412 nan 8.150 nan 0.000 0.442 140 A N -0.960 121.578 122.820 -0.471 0.000 2.024 140 A HA -0.209 4.111 4.320 0.000 0.000 0.220 140 A C 2.083 179.329 177.584 -0.563 0.000 1.164 140 A CA 2.064 53.582 52.037 -0.866 0.000 0.643 140 A CB -0.489 17.890 19.000 -1.036 0.000 0.806 140 A HN 0.598 nan 8.150 nan 0.000 0.451 141 Q N -0.469 119.081 119.800 -0.417 0.000 2.167 141 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 141 Q C 1.954 177.723 176.000 -0.386 0.000 0.970 141 Q CA 2.151 57.725 55.803 -0.381 0.000 0.855 141 Q CB -0.513 28.082 28.738 -0.239 0.000 0.911 141 Q HN 0.622 nan 8.270 nan 0.000 0.438 142 T N -0.423 113.909 114.554 -0.370 0.000 2.674 142 T HA -0.153 4.197 4.350 0.000 0.000 0.265 142 T C 1.721 176.217 174.700 -0.339 0.000 1.039 142 T CA 1.855 63.755 62.100 -0.333 0.000 1.150 142 T CB -0.738 67.739 68.868 -0.652 0.000 0.864 142 T HN 0.410 nan 8.240 nan 0.000 0.427 143 T N 1.974 116.263 114.554 -0.442 0.000 2.652 143 T HA -0.152 4.198 4.350 0.000 0.000 0.267 143 T C 1.947 176.087 174.700 -0.934 0.000 1.039 143 T CA 1.632 63.299 62.100 -0.722 0.000 1.153 143 T CB -0.323 68.044 68.868 -0.835 0.000 0.863 143 T HN 0.446 nan 8.240 nan 0.000 0.428 144 K N 0.257 120.193 120.400 -0.774 0.000 2.113 144 K HA -0.248 4.072 4.320 0.000 0.000 0.208 144 K C 2.223 178.552 176.600 -0.450 0.000 1.047 144 K CA 1.486 57.403 56.287 -0.617 0.000 0.928 144 K CB -0.177 32.034 32.500 -0.481 0.000 0.716 144 K HN 0.418 nan 8.250 nan 0.000 0.446 145 H N 0.536 119.462 119.070 -0.239 0.000 2.389 145 H HA -0.036 4.520 4.556 0.000 0.000 0.299 145 H C 1.829 177.082 175.328 -0.125 0.000 1.081 145 H CA 1.436 57.394 56.048 -0.150 0.000 1.345 145 H CB 0.142 29.815 29.762 -0.149 0.000 1.393 145 H HN 0.290 nan 8.280 nan 0.000 0.520 146 K N -0.319 120.039 120.400 -0.070 0.000 2.001 146 K HA -0.137 4.183 4.320 0.000 0.000 0.208 146 K C 2.186 178.840 176.600 0.089 0.000 1.048 146 K CA 1.105 57.383 56.287 -0.015 0.000 0.932 146 K CB -0.101 32.365 32.500 -0.056 0.000 0.715 146 K HN 0.205 nan 8.250 nan 0.000 0.437 147 W N 2.137 123.278 121.300 -0.266 0.000 2.374 147 W HA -0.086 4.574 4.660 0.000 0.000 0.288 147 W C 1.783 178.198 176.519 -0.173 0.000 1.218 147 W CA 0.607 57.761 57.345 -0.319 0.000 1.245 147 W CB -0.698 28.309 29.460 -0.755 0.000 1.126 147 W HN 0.259 nan 8.180 nan 0.000 0.545 148 E N -0.242 120.000 120.200 0.070 0.000 2.072 148 E HA -0.136 4.214 4.350 0.000 0.000 0.191 148 E C 2.362 178.868 176.600 -0.157 0.000 0.985 148 E CA 1.405 57.831 56.400 0.043 0.000 0.801 148 E CB -0.348 29.393 29.700 0.067 0.000 0.750 148 E HN 0.115 nan 8.360 nan 0.000 0.452 149 A N 1.262 124.028 122.820 -0.090 0.000 1.902 149 A HA -0.109 4.211 4.320 0.000 0.000 0.217 149 A C 2.294 179.780 177.584 -0.165 0.000 1.181 149 A CA 1.729 53.697 52.037 -0.114 0.000 0.623 149 A CB -0.505 18.484 19.000 -0.019 0.000 0.818 149 A HN 0.291 nan 8.150 nan 0.000 0.443 150 A N -2.438 120.337 122.820 -0.076 0.000 2.206 150 A HA 0.137 4.457 4.320 0.000 0.000 0.211 150 A C 0.686 178.299 177.584 0.048 0.000 1.158 150 A CA 0.658 52.699 52.037 0.006 0.000 0.761 150 A CB -0.553 18.467 19.000 0.033 0.000 0.801 150 A HN 0.645 nan 8.150 nan 0.000 0.473 151 H N -1.753 117.363 119.070 0.078 0.000 2.756 151 H HA -0.132 4.424 4.556 0.000 0.000 0.315 151 H C 1.139 176.494 175.328 0.046 0.000 1.210 151 H CA 0.542 56.636 56.048 0.076 0.000 1.150 151 H CB -1.983 27.802 29.762 0.038 0.000 1.463 151 H HN 0.284 nan 8.280 nan 0.000 0.427 152 V N 0.153 120.124 119.914 0.095 0.000 2.270 152 V HA -0.246 3.874 4.120 0.000 0.000 0.245 152 V C 2.666 178.845 176.094 0.142 0.000 1.043 152 V CA 2.151 64.433 62.300 -0.031 0.000 1.014 152 V CB -0.710 30.875 31.823 -0.397 0.000 0.645 152 V HN 0.705 nan 8.190 nan 0.000 0.447 153 A N -0.025 123.057 122.820 0.436 0.000 1.958 153 A HA -0.331 3.989 4.320 0.000 0.000 0.221 153 A C 2.094 179.698 177.584 0.034 0.000 1.178 153 A CA 2.444 54.588 52.037 0.179 0.000 0.642 153 A CB -0.555 18.462 19.000 0.029 0.000 0.816 153 A HN 0.659 nan 8.150 nan 0.000 0.453 154 E N -0.484 119.762 120.200 0.076 0.000 2.107 154 E HA -0.157 4.193 4.350 0.000 0.000 0.191 154 E C 2.348 178.942 176.600 -0.009 0.000 0.982 154 E CA 1.149 57.566 56.400 0.029 0.000 0.809 154 E CB -0.135 29.600 29.700 0.058 0.000 0.756 154 E HN 0.614 nan 8.360 nan 0.000 0.459 155 Q N 0.112 119.905 119.800 -0.011 0.000 2.061 155 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 155 Q C 2.237 178.197 176.000 -0.067 0.000 0.984 155 Q CA 1.097 56.869 55.803 -0.052 0.000 0.846 155 Q CB -0.262 28.422 28.738 -0.090 0.000 0.902 155 Q HN 0.271 nan 8.270 nan 0.000 0.421 156 L N 0.347 121.518 121.223 -0.087 0.000 2.156 156 L HA -0.076 4.264 4.340 0.000 0.000 0.208 156 L C 2.483 179.330 176.870 -0.038 0.000 1.095 156 L CA 1.260 56.047 54.840 -0.088 0.000 0.770 156 L CB -0.570 41.402 42.059 -0.145 0.000 0.914 156 L HN 0.106 nan 8.230 nan 0.000 0.439 157 R N -0.501 119.959 120.500 -0.066 0.000 2.073 157 R HA -0.180 4.160 4.340 0.000 0.000 0.234 157 R C 2.295 178.517 176.300 -0.130 0.000 1.134 157 R CA 1.411 57.450 56.100 -0.102 0.000 0.952 157 R CB -0.288 29.957 30.300 -0.092 0.000 0.850 157 R HN 0.377 nan 8.270 nan 0.000 0.433 158 A N -0.062 122.709 122.820 -0.081 0.000 1.908 158 A HA -0.245 4.075 4.320 0.000 0.000 0.218 158 A C 2.002 179.546 177.584 -0.066 0.000 1.181 158 A CA 1.561 53.551 52.037 -0.080 0.000 0.627 158 A CB -0.858 18.117 19.000 -0.042 0.000 0.818 158 A HN 0.618 nan 8.150 nan 0.000 0.445 159 Y N 0.368 120.598 120.300 -0.116 0.000 2.163 159 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 159 Y C 1.859 177.709 175.900 -0.083 0.000 1.136 159 Y CA 1.743 59.792 58.100 -0.085 0.000 1.147 159 Y CB -0.308 38.091 38.460 -0.102 0.000 0.987 159 Y HN 0.174 nan 8.280 nan 0.000 0.509 160 L N 0.214 121.317 121.223 -0.200 0.000 2.275 160 L HA -0.130 4.210 4.340 0.000 0.000 0.215 160 L C 1.807 178.384 176.870 -0.488 0.000 1.119 160 L CA 1.433 56.099 54.840 -0.290 0.000 0.790 160 L CB -0.372 41.652 42.059 -0.058 0.000 0.919 160 L HN 0.373 nan 8.230 nan 0.000 0.443 161 E N -0.935 118.914 120.200 -0.585 0.000 2.460 161 E HA 0.067 4.417 4.350 0.000 0.000 0.200 161 E C 1.512 177.882 176.600 -0.383 0.000 1.011 161 E CA 0.451 56.386 56.400 -0.775 0.000 0.912 161 E CB 0.591 29.856 29.700 -0.725 0.000 0.953 161 E HN 0.477 nan 8.360 nan 0.000 0.494 162 G N 0.860 109.492 108.800 -0.279 0.000 2.583 162 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 162 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 162 G C 1.314 176.140 174.900 -0.123 0.000 2.072 162 G CA 0.388 45.394 45.100 -0.157 0.000 0.745 162 G HN 0.003 nan 8.290 nan 0.000 0.762 163 T N 0.542 115.052 114.554 -0.073 0.000 2.680 163 T HA -0.295 4.055 4.350 0.000 0.000 0.268 163 T C 2.246 176.944 174.700 -0.004 0.000 1.033 163 T CA 1.701 63.842 62.100 0.068 0.000 1.152 163 T CB -0.738 68.227 68.868 0.161 0.000 0.859 163 T HN 0.349 nan 8.240 nan 0.000 0.452 164 c N 0.767 119.128 118.600 -0.398 0.000 2.453 164 c HA -0.018 4.552 4.570 0.000 0.000 0.277 164 c C 2.823 176.866 174.090 -0.079 0.000 1.262 164 c CA 0.563 56.706 56.329 -0.310 0.000 1.718 164 c CB -1.206 40.970 42.510 -0.556 0.000 2.031 164 c HN 0.424 nan 8.230 nan 0.000 0.480 165 V N 0.669 120.523 119.914 -0.100 0.000 2.270 165 V HA -0.147 3.973 4.120 0.000 0.000 0.245 165 V C 2.428 178.461 176.094 -0.102 0.000 1.043 165 V CA 2.302 64.561 62.300 -0.068 0.000 1.014 165 V CB -0.908 30.893 31.823 -0.036 0.000 0.645 165 V HN 0.456 nan 8.190 nan 0.000 0.447 166 E N -0.493 119.655 120.200 -0.087 0.000 2.086 166 E HA -0.275 4.075 4.350 0.000 0.000 0.205 166 E C 1.807 178.235 176.600 -0.286 0.000 1.027 166 E CA 2.271 58.577 56.400 -0.156 0.000 0.830 166 E CB -0.408 29.235 29.700 -0.096 0.000 0.751 166 E HN 0.760 nan 8.360 nan 0.000 0.456 167 W N -0.536 120.625 121.300 -0.232 0.000 2.658 167 W HA 0.093 4.753 4.660 0.000 0.000 0.263 167 W C 1.898 178.002 176.519 -0.692 0.000 1.274 167 W CA -0.001 57.077 57.345 -0.445 0.000 1.343 167 W CB -0.213 29.046 29.460 -0.335 0.000 1.106 167 W HN 0.117 nan 8.180 nan 0.000 0.615 168 L N 0.945 122.041 121.223 -0.212 0.000 2.056 168 L HA -0.064 4.276 4.340 0.000 0.000 0.207 168 L C 2.343 179.011 176.870 -0.337 0.000 1.078 168 L CA 1.850 56.562 54.840 -0.214 0.000 0.749 168 L CB -0.773 41.204 42.059 -0.137 0.000 0.901 168 L HN -0.115 nan 8.230 nan 0.000 0.433 169 R N -0.186 120.089 120.500 -0.374 0.000 2.091 169 R HA -0.209 4.131 4.340 0.000 0.000 0.238 169 R C 2.292 178.470 176.300 -0.202 0.000 1.136 169 R CA 2.008 57.888 56.100 -0.366 0.000 0.959 169 R CB -0.507 29.667 30.300 -0.210 0.000 0.856 169 R HN 0.549 nan 8.270 nan 0.000 0.437 170 R N -0.365 119.979 120.500 -0.260 0.000 2.115 170 R HA -0.087 4.254 4.340 0.000 0.000 0.226 170 R C 1.758 178.072 176.300 0.024 0.000 1.100 170 R CA 1.322 57.322 56.100 -0.166 0.000 0.980 170 R CB -0.677 29.436 30.300 -0.310 0.000 0.875 170 R HN 0.349 nan 8.270 nan 0.000 0.445 171 Y N 1.315 121.588 120.300 -0.045 0.000 2.274 171 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 171 Y C 2.248 177.946 175.900 -0.337 0.000 1.145 171 Y CA 0.462 58.531 58.100 -0.052 0.000 1.203 171 Y CB -0.024 38.410 38.460 -0.043 0.000 0.984 171 Y HN 0.004 nan 8.280 nan 0.000 0.533 172 L N -0.349 120.781 121.223 -0.156 0.000 2.109 172 L HA -0.170 4.170 4.340 0.000 0.000 0.207 172 L C 2.242 179.065 176.870 -0.077 0.000 1.086 172 L CA 1.172 55.876 54.840 -0.227 0.000 0.760 172 L CB -0.328 41.538 42.059 -0.321 0.000 0.910 172 L HN 0.162 nan 8.230 nan 0.000 0.437 173 E N 0.259 120.464 120.200 0.009 0.000 2.028 173 E HA -0.174 4.176 4.350 0.000 0.000 0.190 173 E C 1.849 178.458 176.600 0.016 0.000 0.984 173 E CA 1.124 57.545 56.400 0.034 0.000 0.800 173 E CB 0.103 29.828 29.700 0.042 0.000 0.758 173 E HN 0.343 nan 8.360 nan 0.000 0.448 174 N N -0.621 118.110 118.700 0.051 0.000 2.364 174 N HA -0.079 4.661 4.740 0.000 0.000 0.183 174 N C 1.125 176.685 175.510 0.083 0.000 1.022 174 N CA 1.220 54.335 53.050 0.109 0.000 0.883 174 N CB -0.025 38.598 38.487 0.226 0.000 0.965 174 N HN 0.196 nan 8.380 nan 0.000 0.438 175 G N -0.345 108.384 108.800 -0.118 0.000 3.453 175 G HA2 -0.022 3.938 3.960 0.000 0.000 0.263 175 G HA3 -0.022 3.938 3.960 0.000 0.000 0.263 175 G C 1.196 175.933 174.900 -0.273 0.000 1.060 175 G CA -0.321 44.557 45.100 -0.369 0.000 0.793 175 G HN 0.011 nan 8.290 nan 0.000 0.532 176 K N 1.339 121.663 120.400 -0.126 0.000 2.081 176 K HA -0.282 4.038 4.320 0.000 0.000 0.222 176 K C 1.973 178.544 176.600 -0.048 0.000 1.055 176 K CA 2.228 58.481 56.287 -0.057 0.000 0.954 176 K CB -0.120 32.370 32.500 -0.016 0.000 0.732 176 K HN 0.270 nan 8.250 nan 0.000 0.458 177 E N -0.742 119.436 120.200 -0.038 0.000 2.233 177 E HA -0.159 4.191 4.350 0.000 0.000 0.199 177 E C 1.802 178.380 176.600 -0.035 0.000 1.004 177 E CA 2.168 58.557 56.400 -0.019 0.000 0.819 177 E CB -0.154 29.547 29.700 0.002 0.000 0.738 177 E HN 0.755 nan 8.360 nan 0.000 0.478 178 T N -3.323 111.179 114.554 -0.086 0.000 3.313 178 T HA 0.122 4.472 4.350 0.000 0.000 0.266 178 T C 1.526 176.133 174.700 -0.155 0.000 0.987 178 T CA -0.353 61.674 62.100 -0.123 0.000 1.086 178 T CB -0.450 68.343 68.868 -0.126 0.000 1.159 178 T HN -0.080 nan 8.240 nan 0.000 0.450 179 L N 1.718 122.809 121.223 -0.220 0.000 2.127 179 L HA 0.079 4.419 4.340 0.000 0.000 0.211 179 L C 1.750 178.674 176.870 0.089 0.000 1.089 179 L CA 1.730 56.485 54.840 -0.142 0.000 0.757 179 L CB -0.874 40.958 42.059 -0.379 0.000 0.899 179 L HN 0.432 nan 8.230 nan 0.000 0.434 180 Q N -0.569 119.275 119.800 0.073 0.000 2.302 180 Q HA 0.236 4.576 4.340 0.000 0.000 0.332 180 Q C -0.113 175.976 176.000 0.149 0.000 0.913 180 Q CA -0.058 55.859 55.803 0.190 0.000 1.098 180 Q CB 0.493 29.324 28.738 0.156 0.000 1.236 180 Q HN 0.184 nan 8.270 nan 0.000 0.436 181 R N 1.064 121.650 120.500 0.143 0.000 2.518 181 R HA 0.227 4.567 4.340 0.000 0.000 0.296 181 R C -1.033 175.391 176.300 0.207 0.000 1.080 181 R CA -0.202 55.974 56.100 0.126 0.000 0.922 181 R CB 1.108 31.440 30.300 0.054 0.000 1.184 181 R HN 0.112 nan 8.270 nan 0.000 0.445 182 T N 0.591 115.292 114.554 0.244 0.000 2.817 182 T HA 0.330 4.680 4.350 0.000 0.000 0.293 182 T C -0.458 174.411 174.700 0.281 0.000 0.964 182 T CA -0.790 61.508 62.100 0.331 0.000 1.085 182 T CB 1.338 70.364 68.868 0.263 0.000 0.921 182 T HN 0.388 nan 8.240 nan 0.000 0.502 183 D N 2.297 122.907 120.400 0.350 0.000 2.414 183 D HA 0.533 5.173 4.640 0.000 0.000 0.232 183 D C 0.189 176.645 176.300 0.260 0.000 1.070 183 D CA -0.317 53.836 54.000 0.255 0.000 0.839 183 D CB 1.264 42.203 40.800 0.232 0.000 1.079 183 D HN 0.864 nan 8.370 nan 0.000 0.521 184 A N 3.803 126.724 122.820 0.169 0.000 2.366 184 A HA 0.485 4.805 4.320 0.000 0.000 0.249 184 A C -2.108 175.479 177.584 0.004 0.000 1.084 184 A CA -0.930 51.144 52.037 0.062 0.000 0.794 184 A CB -0.104 18.946 19.000 0.083 0.000 1.034 184 A HN 0.340 nan 8.150 nan 0.000 0.491 185 P HA 0.191 nan 4.420 nan 0.000 0.275 185 P C -1.080 176.265 177.300 0.074 0.000 1.227 185 P CA -0.079 63.036 63.100 0.025 0.000 0.781 185 P CB 0.548 32.158 31.700 -0.149 0.000 0.906 186 K N 1.833 122.320 120.400 0.145 0.000 2.268 186 K HA 0.307 4.627 4.320 0.000 0.000 0.276 186 K C 0.577 177.291 176.600 0.191 0.000 1.080 186 K CA -0.352 56.014 56.287 0.131 0.000 0.910 186 K CB 0.431 33.001 32.500 0.115 0.000 1.163 186 K HN 0.484 nan 8.250 nan 0.000 0.465 187 T N 0.065 114.713 114.554 0.156 0.000 2.927 187 T HA 0.453 4.803 4.350 0.000 0.000 0.281 187 T C -0.174 174.696 174.700 0.283 0.000 0.998 187 T CA -0.801 61.417 62.100 0.196 0.000 1.019 187 T CB 1.230 70.149 68.868 0.085 0.000 1.061 187 T HN 0.764 nan 8.240 nan 0.000 0.518 188 H N -0.292 118.859 119.070 0.135 0.000 3.005 188 H HA 0.468 5.024 4.556 0.000 0.000 0.311 188 H C -2.006 173.461 175.328 0.232 0.000 1.366 188 H CA -1.074 55.047 56.048 0.122 0.000 1.210 188 H CB 1.245 31.044 29.762 0.061 0.000 1.894 188 H HN 0.857 nan 8.280 nan 0.000 0.520 189 M N 2.124 121.843 119.600 0.199 0.000 2.535 189 M HA 0.495 4.975 4.480 0.000 0.000 0.314 189 M C -0.814 175.636 176.300 0.250 0.000 1.153 189 M CA -0.292 55.137 55.300 0.214 0.000 0.924 189 M CB 2.287 35.010 32.600 0.205 0.000 1.710 189 M HN 0.910 nan 8.290 nan 0.000 0.451 190 T N -0.824 113.910 114.554 0.300 0.000 2.938 190 T HA 0.544 4.894 4.350 0.000 0.000 0.285 190 T C -1.038 173.709 174.700 0.079 0.000 1.028 190 T CA -0.654 61.540 62.100 0.156 0.000 1.005 190 T CB 1.352 70.348 68.868 0.214 0.000 1.157 190 T HN 0.792 nan 8.240 nan 0.000 0.550 191 H N 0.418 119.306 119.070 -0.303 0.000 2.782 191 H HA 0.320 4.876 4.556 0.000 0.000 0.347 191 H C -1.538 173.586 175.328 -0.340 0.000 1.038 191 H CA -0.573 55.371 56.048 -0.172 0.000 1.255 191 H CB 1.267 30.980 29.762 -0.082 0.000 1.623 191 H HN 0.847 nan 8.280 nan 0.000 0.525 192 H N 3.419 122.366 119.070 -0.205 0.000 2.823 192 H HA 0.366 4.922 4.556 0.000 0.000 0.332 192 H C -0.548 174.648 175.328 -0.219 0.000 0.980 192 H CA -0.702 55.273 56.048 -0.121 0.000 1.286 192 H CB 1.711 31.421 29.762 -0.088 0.000 1.541 192 H HN 0.663 nan 8.280 nan 0.000 0.521 193 A N 3.732 126.519 122.820 -0.056 0.000 2.410 193 A HA 0.224 4.544 4.320 0.000 0.000 0.292 193 A C 1.335 178.887 177.584 -0.053 0.000 1.232 193 A CA -0.435 51.550 52.037 -0.087 0.000 0.893 193 A CB -0.043 18.946 19.000 -0.019 0.000 1.131 193 A HN 0.597 nan 8.150 nan 0.000 0.530 194 V N 2.493 122.362 119.914 -0.076 0.000 2.407 194 V HA -0.082 4.038 4.120 0.000 0.000 0.248 194 V C 1.473 177.535 176.094 -0.053 0.000 1.055 194 V CA 2.209 64.471 62.300 -0.062 0.000 1.049 194 V CB -0.955 30.823 31.823 -0.075 0.000 0.662 194 V HN 1.022 nan 8.190 nan 0.000 0.455 195 S N -2.163 113.501 115.700 -0.061 0.000 2.727 195 S HA 0.222 4.692 4.470 0.000 0.000 0.278 195 S C 0.438 174.981 174.600 -0.096 0.000 1.186 195 S CA 0.022 58.178 58.200 -0.075 0.000 0.836 195 S CB 1.328 64.489 63.200 -0.065 0.000 1.186 195 S HN 0.164 nan 8.310 nan 0.000 0.499 196 D N -0.419 119.872 120.400 -0.183 0.000 2.224 196 D HA -0.009 4.631 4.640 0.000 0.000 0.205 196 D C 0.956 177.114 176.300 -0.237 0.000 0.965 196 D CA 1.304 55.142 54.000 -0.269 0.000 0.852 196 D CB -0.135 40.400 40.800 -0.442 0.000 0.947 196 D HN 0.697 nan 8.370 nan 0.000 0.494 197 H N -1.183 117.879 119.070 -0.014 0.000 2.672 197 H HA 0.322 4.878 4.556 0.000 0.000 0.277 197 H C -0.288 175.021 175.328 -0.031 0.000 1.074 197 H CA -0.316 55.723 56.048 -0.015 0.000 1.173 197 H CB 0.962 30.716 29.762 -0.013 0.000 1.558 197 H HN -0.006 nan 8.280 nan 0.000 0.539 198 E N 0.332 120.549 120.200 0.028 0.000 2.372 198 E HA 0.669 5.019 4.350 0.000 0.000 0.279 198 E C -1.279 175.260 176.600 -0.102 0.000 0.946 198 E CA -0.806 55.571 56.400 -0.037 0.000 0.769 198 E CB 2.480 32.150 29.700 -0.050 0.000 1.230 198 E HN 0.202 nan 8.360 nan 0.000 0.442 199 A N 1.002 123.715 122.820 -0.179 0.000 2.469 199 A HA 0.837 5.157 4.320 0.000 0.000 0.299 199 A C -0.872 176.531 177.584 -0.302 0.000 1.098 199 A CA -0.723 51.128 52.037 -0.310 0.000 0.737 199 A CB 1.820 20.498 19.000 -0.537 0.000 1.312 199 A HN 0.417 nan 8.150 nan 0.000 0.414 200 T N 1.882 116.269 114.554 -0.279 0.000 2.779 200 T HA 0.520 4.870 4.350 0.000 0.000 0.280 200 T C -0.497 174.109 174.700 -0.156 0.000 0.987 200 T CA -0.094 61.878 62.100 -0.214 0.000 0.966 200 T CB 0.381 69.157 68.868 -0.154 0.000 0.933 200 T HN 0.415 nan 8.240 nan 0.000 0.442 201 L N 3.752 124.841 121.223 -0.223 0.000 2.257 201 L HA 0.518 4.858 4.340 0.000 0.000 0.290 201 L C 0.524 177.481 176.870 0.146 0.000 1.044 201 L CA -0.653 54.156 54.840 -0.051 0.000 0.810 201 L CB 1.009 42.912 42.059 -0.260 0.000 1.193 201 L HN 0.389 nan 8.230 nan 0.000 0.425 202 R N 2.926 123.558 120.500 0.221 0.000 2.229 202 R HA 0.340 4.680 4.340 0.000 0.000 0.332 202 R C -0.987 175.375 176.300 0.103 0.000 0.989 202 R CA -0.393 55.737 56.100 0.050 0.000 0.842 202 R CB 1.275 31.414 30.300 -0.269 0.000 1.119 202 R HN 0.659 nan 8.270 nan 0.000 0.456 203 c N 7.013 125.684 118.600 0.119 0.000 2.239 203 c HA 0.489 5.059 4.570 0.000 0.000 0.325 203 c C -0.960 173.063 174.090 -0.112 0.000 1.231 203 c CA -0.742 55.551 56.329 -0.060 0.000 1.652 203 c CB -0.747 41.493 42.510 -0.451 0.000 2.284 203 c HN 0.892 nan 8.230 nan 0.000 0.499 204 W N 4.867 126.115 121.300 -0.087 0.000 2.391 204 W HA 0.581 5.241 4.660 -0.000 0.000 0.311 204 W C 0.104 176.634 176.519 0.018 0.000 1.087 204 W CA -0.404 56.914 57.345 -0.044 0.000 1.209 204 W CB 1.250 30.486 29.460 -0.373 0.000 1.273 204 W HN 0.902 nan 8.180 nan 0.000 0.482 205 A N 5.429 128.459 122.820 0.350 0.000 2.285 205 A HA 0.812 5.132 4.320 0.000 0.000 0.310 205 A C -1.000 176.906 177.584 0.535 0.000 1.266 205 A CA -0.495 51.725 52.037 0.305 0.000 0.832 205 A CB 0.389 19.440 19.000 0.086 0.000 1.163 205 A HN 0.717 nan 8.150 nan 0.000 0.499 206 L N 0.808 122.308 121.223 0.461 0.000 2.271 206 L HA 0.541 4.881 4.340 0.000 0.000 0.265 206 L C 1.167 178.210 176.870 0.289 0.000 1.013 206 L CA -0.983 54.083 54.840 0.377 0.000 0.820 206 L CB 1.565 43.795 42.059 0.286 0.000 1.352 206 L HN 0.736 nan 8.230 nan 0.000 0.443 207 S N 0.743 116.509 115.700 0.110 0.000 3.462 207 S HA -0.219 4.251 4.470 0.000 0.000 0.370 207 S C -0.332 174.341 174.600 0.121 0.000 1.028 207 S CA 0.722 58.952 58.200 0.050 0.000 1.119 207 S CB -1.340 61.898 63.200 0.063 0.000 0.906 207 S HN 0.439 nan 8.310 nan 0.000 0.471 208 F N -0.655 119.365 119.950 0.117 0.000 2.432 208 F HA 0.824 5.351 4.527 0.000 0.000 0.329 208 F C -0.511 175.511 175.800 0.371 0.000 1.076 208 F CA -1.520 56.545 58.000 0.108 0.000 1.018 208 F CB 0.731 39.616 39.000 -0.191 0.000 1.201 208 F HN 0.075 nan 8.300 nan 0.000 0.489 209 Y N 2.242 122.849 120.300 0.512 0.000 2.441 209 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 209 Y C -2.961 173.250 175.900 0.518 0.000 1.061 209 Y CA -2.595 55.813 58.100 0.514 0.000 1.032 209 Y CB 2.348 40.991 38.460 0.304 0.000 1.266 209 Y HN 0.434 nan 8.280 nan 0.000 0.441 210 P HA 0.125 nan 4.420 nan 0.000 0.273 210 P C -0.299 177.029 177.300 0.046 0.000 1.258 210 P CA 0.915 63.734 63.100 -0.469 0.000 0.802 210 P CB 0.710 32.182 31.700 -0.380 0.000 1.040 211 A N -0.798 121.847 122.820 -0.292 0.000 2.169 211 A HA -0.057 4.263 4.320 0.000 0.000 0.212 211 A C 0.985 178.568 177.584 -0.001 0.000 1.153 211 A CA 0.645 52.458 52.037 -0.374 0.000 0.756 211 A CB -0.861 17.402 19.000 -1.228 0.000 0.813 211 A HN 0.566 nan 8.150 nan 0.000 0.471 212 E N 0.242 120.379 120.200 -0.104 0.000 2.217 212 E HA 0.378 4.728 4.350 0.000 0.000 0.279 212 E C -1.395 175.140 176.600 -0.109 0.000 1.068 212 E CA -0.193 56.131 56.400 -0.127 0.000 0.882 212 E CB 0.257 29.845 29.700 -0.187 0.000 1.039 212 E HN 0.317 nan 8.360 nan 0.000 0.418 213 I N 3.145 123.664 120.570 -0.085 0.000 2.769 213 I HA 0.262 4.432 4.170 0.000 0.000 0.298 213 I C -1.181 174.865 176.117 -0.118 0.000 1.128 213 I CA -0.280 60.939 61.300 -0.136 0.000 1.031 213 I CB 2.643 40.375 38.000 -0.448 0.000 1.235 213 I HN 0.297 nan 8.210 nan 0.000 0.423 214 T N 7.534 122.025 114.554 -0.105 0.000 2.791 214 T HA 0.572 4.922 4.350 0.000 0.000 0.288 214 T C -1.011 173.635 174.700 -0.089 0.000 0.999 214 T CA -0.203 61.848 62.100 -0.082 0.000 0.952 214 T CB 0.590 69.421 68.868 -0.061 0.000 0.938 214 T HN 0.305 nan 8.240 nan 0.000 0.444 215 L N 4.672 125.841 121.223 -0.090 0.000 2.298 215 L HA 0.631 4.971 4.340 0.000 0.000 0.284 215 L C 0.398 177.218 176.870 -0.083 0.000 1.013 215 L CA -0.094 54.675 54.840 -0.117 0.000 0.824 215 L CB 1.387 43.371 42.059 -0.125 0.000 1.221 215 L HN 0.786 nan 8.230 nan 0.000 0.418 216 T N -0.663 113.846 114.554 -0.075 0.000 2.916 216 T HA 0.546 4.896 4.350 0.000 0.000 0.298 216 T C -0.736 173.989 174.700 0.042 0.000 1.031 216 T CA -0.717 61.397 62.100 0.025 0.000 0.993 216 T CB 0.750 69.658 68.868 0.067 0.000 1.045 216 T HN 0.323 nan 8.240 nan 0.000 0.454 217 W N 1.163 122.537 121.300 0.123 0.000 2.332 217 W HA 0.642 5.302 4.660 0.000 0.000 0.351 217 W C 0.512 177.165 176.519 0.223 0.000 1.195 217 W CA -0.441 56.997 57.345 0.156 0.000 1.334 217 W CB 1.277 30.824 29.460 0.144 0.000 1.206 217 W HN 0.678 nan 8.180 nan 0.000 0.637 218 Q N 1.315 121.467 119.800 0.586 0.000 2.379 218 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 218 Q C -1.073 175.060 176.000 0.222 0.000 1.068 218 Q CA -1.205 54.813 55.803 0.358 0.000 0.816 218 Q CB 2.992 31.930 28.738 0.332 0.000 1.387 218 Q HN 0.361 nan 8.270 nan 0.000 0.413 219 R N 1.846 122.345 120.500 -0.001 0.000 2.437 219 R HA 0.190 4.530 4.340 0.000 0.000 0.310 219 R C -1.048 175.144 176.300 -0.180 0.000 0.955 219 R CA -0.176 55.722 56.100 -0.337 0.000 0.851 219 R CB 0.744 30.746 30.300 -0.497 0.000 1.161 219 R HN 0.690 nan 8.270 nan 0.000 0.446 220 D N 3.600 123.897 120.400 -0.171 0.000 2.701 220 D HA -0.195 4.445 4.640 0.000 0.000 0.235 220 D C 0.785 177.061 176.300 -0.041 0.000 1.155 220 D CA 1.831 55.779 54.000 -0.086 0.000 0.649 220 D CB -1.051 39.696 40.800 -0.088 0.000 1.050 220 D HN 1.074 nan 8.370 nan 0.000 0.425 221 G N -0.485 108.308 108.800 -0.011 0.000 2.184 221 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 221 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 221 G C 0.162 175.050 174.900 -0.020 0.000 0.975 221 G CA 0.741 45.837 45.100 -0.006 0.000 0.642 221 G HN 0.573 nan 8.290 nan 0.000 0.536 222 E N 0.490 120.682 120.200 -0.014 0.000 2.202 222 E HA 0.444 4.794 4.350 0.000 0.000 0.272 222 E C -0.526 176.087 176.600 0.023 0.000 0.951 222 E CA -0.800 55.595 56.400 -0.008 0.000 0.813 222 E CB 0.823 30.517 29.700 -0.010 0.000 1.151 222 E HN 0.340 nan 8.360 nan 0.000 0.398 223 D N 1.727 122.143 120.400 0.027 0.000 2.399 223 D HA 0.056 4.696 4.640 0.000 0.000 0.241 223 D C -0.379 175.973 176.300 0.087 0.000 1.133 223 D CA 0.478 54.521 54.000 0.072 0.000 0.890 223 D CB 0.686 41.516 40.800 0.049 0.000 1.201 223 D HN 0.144 nan 8.370 nan 0.000 0.432 224 Q N 0.103 119.988 119.800 0.141 0.000 2.365 224 Q HA 0.501 4.841 4.340 0.000 0.000 0.269 224 Q C -0.388 175.696 176.000 0.139 0.000 1.061 224 Q CA -0.499 55.388 55.803 0.140 0.000 0.816 224 Q CB 1.668 30.527 28.738 0.201 0.000 1.325 224 Q HN 0.586 nan 8.270 nan 0.000 0.446 225 T N -0.966 113.646 114.554 0.096 0.000 3.048 225 T HA 0.203 4.553 4.350 0.000 0.000 0.254 225 T C 0.246 174.981 174.700 0.058 0.000 0.942 225 T CA -0.291 61.857 62.100 0.081 0.000 0.931 225 T CB 0.066 68.968 68.868 0.057 0.000 1.220 225 T HN 0.516 nan 8.240 nan 0.000 0.503 226 Q N 2.266 122.094 119.800 0.047 0.000 2.330 226 Q HA 0.089 4.429 4.340 0.000 0.000 0.279 226 Q C -0.365 175.645 176.000 0.016 0.000 1.024 226 Q CA 0.668 56.488 55.803 0.029 0.000 0.900 226 Q CB 0.198 28.953 28.738 0.028 0.000 1.221 226 Q HN 0.459 nan 8.270 nan 0.000 0.396 227 D N 1.723 122.122 120.400 -0.001 0.000 2.723 227 D HA -0.134 4.506 4.640 0.000 0.000 0.236 227 D C -0.868 175.404 176.300 -0.046 0.000 1.138 227 D CA 0.939 54.921 54.000 -0.029 0.000 0.676 227 D CB -1.205 39.565 40.800 -0.051 0.000 1.069 227 D HN 0.403 nan 8.370 nan 0.000 0.430 228 T N 0.651 115.206 114.554 0.001 0.000 2.833 228 T HA 0.368 4.718 4.350 0.000 0.000 0.297 228 T C 0.137 174.878 174.700 0.068 0.000 1.015 228 T CA -0.681 61.445 62.100 0.043 0.000 0.963 228 T CB 2.338 71.278 68.868 0.120 0.000 0.955 228 T HN 0.198 nan 8.240 nan 0.000 0.449 229 E N 3.436 123.693 120.200 0.096 0.000 2.250 229 E HA 0.734 5.084 4.350 0.000 0.000 0.269 229 E C -1.111 175.560 176.600 0.117 0.000 1.018 229 E CA -0.794 55.668 56.400 0.103 0.000 0.873 229 E CB 0.958 30.748 29.700 0.150 0.000 1.134 229 E HN 0.407 nan 8.360 nan 0.000 0.403 230 L N 3.406 124.595 121.223 -0.056 0.000 2.518 230 L HA 0.629 4.970 4.340 0.000 0.000 0.257 230 L C -1.581 175.014 176.870 -0.457 0.000 0.980 230 L CA -0.862 53.857 54.840 -0.201 0.000 0.837 230 L CB 2.005 44.014 42.059 -0.082 0.000 1.410 230 L HN 0.578 nan 8.230 nan 0.000 0.410 231 V N -0.277 119.235 119.914 -0.671 0.000 3.019 231 V HA 0.665 4.785 4.120 0.000 0.000 0.317 231 V C -0.138 175.749 176.094 -0.345 0.000 1.094 231 V CA -0.788 61.139 62.300 -0.622 0.000 1.000 231 V CB 1.638 32.878 31.823 -0.971 0.000 1.060 231 V HN 0.973 nan 8.190 nan 0.000 0.443 232 E N 0.902 120.958 120.200 -0.241 0.000 2.392 232 E HA 0.188 4.538 4.350 0.000 0.000 0.264 232 E C -0.214 176.322 176.600 -0.108 0.000 1.024 232 E CA -0.292 56.023 56.400 -0.142 0.000 0.903 232 E CB 0.723 30.361 29.700 -0.102 0.000 0.963 232 E HN 0.864 nan 8.360 nan 0.000 0.432 233 T N 5.457 119.981 114.554 -0.051 0.000 2.829 233 T HA 0.048 4.398 4.350 0.000 0.000 0.293 233 T C 0.015 174.756 174.700 0.067 0.000 0.970 233 T CA 0.090 62.213 62.100 0.038 0.000 1.168 233 T CB -0.002 68.888 68.868 0.038 0.000 0.911 233 T HN 0.402 nan 8.240 nan 0.000 0.535 234 R N 4.203 124.778 120.500 0.125 0.000 2.732 234 R HA 0.562 4.902 4.340 0.000 0.000 0.278 234 R C -3.077 173.374 176.300 0.252 0.000 0.976 234 R CA -2.485 53.703 56.100 0.146 0.000 0.963 234 R CB 1.099 31.452 30.300 0.088 0.000 1.150 234 R HN 0.284 nan 8.270 nan 0.000 0.478 235 P HA 0.083 nan 4.420 nan 0.000 0.281 235 P C -0.041 177.221 177.300 -0.063 0.000 1.252 235 P CA -0.113 63.016 63.100 0.049 0.000 0.778 235 P CB 1.712 33.477 31.700 0.108 0.000 0.895 236 A N 3.463 126.170 122.820 -0.187 0.000 2.014 236 A HA 0.224 4.544 4.320 0.000 0.000 0.218 236 A C 1.695 179.228 177.584 -0.084 0.000 1.163 236 A CA 1.491 53.465 52.037 -0.105 0.000 0.652 236 A CB -1.273 17.643 19.000 -0.140 0.000 0.808 236 A HN 0.709 nan 8.150 nan 0.000 0.449 237 G N -0.360 108.367 108.800 -0.122 0.000 2.179 237 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 237 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 237 G C 0.259 175.103 174.900 -0.094 0.000 0.990 237 G CA 0.774 45.824 45.100 -0.084 0.000 0.646 237 G HN 0.780 nan 8.290 nan 0.000 0.517 238 D N -0.426 119.900 120.400 -0.124 0.000 2.431 238 D HA 0.443 5.083 4.640 0.000 0.000 0.213 238 D C 1.663 177.887 176.300 -0.127 0.000 1.130 238 D CA 0.533 54.472 54.000 -0.102 0.000 0.834 238 D CB -0.162 40.589 40.800 -0.082 0.000 0.985 238 D HN 1.548 nan 8.370 nan 0.000 0.504 239 G N 0.053 108.735 108.800 -0.197 0.000 2.184 239 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 239 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 239 G C 0.459 175.184 174.900 -0.292 0.000 0.995 239 G CA 0.284 45.269 45.100 -0.192 0.000 0.651 239 G HN 0.787 nan 8.290 nan 0.000 0.511 240 T N -1.579 112.723 114.554 -0.419 0.000 2.870 240 T HA 0.850 5.200 4.350 0.000 0.000 0.277 240 T C -0.374 173.744 174.700 -0.970 0.000 1.000 240 T CA -0.854 60.980 62.100 -0.444 0.000 0.982 240 T CB 2.255 71.010 68.868 -0.189 0.000 1.249 240 T HN 0.528 nan 8.240 nan 0.000 0.589 241 F N -0.286 119.378 119.950 -0.477 0.000 2.613 241 F HA 0.582 5.109 4.527 0.000 0.000 0.314 241 F C 0.032 175.239 175.800 -0.989 0.000 1.075 241 F CA -1.005 56.593 58.000 -0.671 0.000 0.945 241 F CB 2.434 41.022 39.000 -0.687 0.000 1.310 241 F HN 0.594 nan 8.300 nan 0.000 0.467 242 Q N 1.380 121.071 119.800 -0.181 0.000 2.387 242 Q HA 0.714 5.054 4.340 0.000 0.000 0.273 242 Q C -1.366 174.847 176.000 0.356 0.000 1.089 242 Q CA -1.328 54.568 55.803 0.155 0.000 0.824 242 Q CB 3.693 32.570 28.738 0.232 0.000 1.367 242 Q HN 0.585 nan 8.270 nan 0.000 0.443 243 K N 1.495 122.183 120.400 0.479 0.000 2.578 243 K HA 0.446 4.766 4.320 0.000 0.000 0.269 243 K C -1.991 174.731 176.600 0.203 0.000 0.941 243 K CA -0.598 55.825 56.287 0.227 0.000 0.847 243 K CB 1.916 34.543 32.500 0.212 0.000 1.397 243 K HN 0.802 nan 8.250 nan 0.000 0.422 244 W N 1.079 122.313 121.300 -0.110 0.000 3.031 244 W HA 0.830 5.490 4.660 -0.000 0.000 0.337 244 W C -1.882 174.502 176.519 -0.225 0.000 1.187 244 W CA -1.150 55.998 57.345 -0.329 0.000 1.166 244 W CB 1.482 30.375 29.460 -0.946 0.000 1.437 244 W HN 0.678 nan 8.180 nan 0.000 0.551 245 A N 1.384 124.380 122.820 0.293 0.000 2.381 245 A HA 0.793 5.113 4.320 0.000 0.000 0.299 245 A C -1.043 176.877 177.584 0.559 0.000 1.049 245 A CA -0.413 51.822 52.037 0.329 0.000 0.715 245 A CB 1.136 20.214 19.000 0.130 0.000 1.222 245 A HN 1.139 nan 8.150 nan 0.000 0.428 246 A N 0.987 124.128 122.820 0.535 0.000 2.312 246 A HA 0.947 5.267 4.320 0.000 0.000 0.310 246 A C -0.714 176.904 177.584 0.056 0.000 1.139 246 A CA -0.716 51.511 52.037 0.316 0.000 0.886 246 A CB 1.534 20.568 19.000 0.056 0.000 1.350 246 A HN 2.040 nan 8.150 nan 0.000 0.479 247 V N -0.000 119.718 119.914 -0.326 0.000 2.924 247 V HA 0.477 4.597 4.120 0.000 0.000 0.300 247 V C -1.276 174.531 176.094 -0.479 0.000 1.227 247 V CA -0.435 61.544 62.300 -0.535 0.000 0.954 247 V CB 2.117 33.240 31.823 -1.167 0.000 1.055 247 V HN 0.860 nan 8.190 nan 0.000 0.429 248 V N 6.393 126.102 119.914 -0.343 0.000 2.539 248 V HA 0.713 4.833 4.120 0.000 0.000 0.292 248 V C -0.033 175.833 176.094 -0.381 0.000 1.045 248 V CA -0.388 61.728 62.300 -0.307 0.000 0.945 248 V CB 1.564 33.277 31.823 -0.183 0.000 0.993 248 V HN 0.643 nan 8.190 nan 0.000 0.464 249 V N 5.064 124.747 119.914 -0.386 0.000 3.040 249 V HA 0.541 4.662 4.120 0.000 0.000 0.312 249 V C -2.547 173.432 176.094 -0.192 0.000 1.115 249 V CA -2.170 59.864 62.300 -0.443 0.000 0.998 249 V CB 3.144 34.558 31.823 -0.681 0.000 1.042 249 V HN 0.764 nan 8.190 nan 0.000 0.433 250 P HA 0.251 nan 4.420 nan 0.000 0.280 250 P C -0.918 176.386 177.300 0.007 0.000 1.244 250 P CA -0.265 62.830 63.100 -0.009 0.000 0.784 250 P CB 0.533 32.250 31.700 0.029 0.000 0.913 251 S N 1.783 117.503 115.700 0.033 0.000 2.465 251 S HA 0.468 4.938 4.470 0.000 0.000 0.280 251 S C 1.252 175.899 174.600 0.077 0.000 1.232 251 S CA 0.285 58.525 58.200 0.066 0.000 1.066 251 S CB -0.287 62.966 63.200 0.088 0.000 0.929 251 S HN 0.890 nan 8.310 nan 0.000 0.494 252 G N 2.413 111.263 108.800 0.084 0.000 2.421 252 G HA2 -0.158 3.802 3.960 0.000 0.000 0.188 252 G HA3 -0.158 3.802 3.960 0.000 0.000 0.188 252 G C 0.480 175.431 174.900 0.084 0.000 1.001 252 G CA -0.465 44.678 45.100 0.073 0.000 0.693 252 G HN 0.540 nan 8.290 nan 0.000 0.479 253 Q N 0.808 120.672 119.800 0.106 0.000 2.188 253 Q HA 0.164 4.504 4.340 0.000 0.000 0.212 253 Q C 1.545 177.695 176.000 0.249 0.000 0.846 253 Q CA 0.468 56.367 55.803 0.161 0.000 0.989 253 Q CB 0.565 29.422 28.738 0.199 0.000 1.114 253 Q HN 0.765 nan 8.270 nan 0.000 0.488 254 E N 0.011 120.321 120.200 0.183 0.000 2.516 254 E HA -0.126 4.224 4.350 0.000 0.000 0.199 254 E C 0.905 177.668 176.600 0.272 0.000 1.069 254 E CA 0.389 56.921 56.400 0.221 0.000 0.876 254 E CB 0.147 29.931 29.700 0.140 0.000 0.843 254 E HN 0.220 nan 8.360 nan 0.000 0.530 255 Q N 1.049 120.965 119.800 0.193 0.000 2.167 255 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 255 Q C 2.028 178.107 176.000 0.133 0.000 0.970 255 Q CA 1.168 57.056 55.803 0.141 0.000 0.855 255 Q CB -0.303 28.488 28.738 0.089 0.000 0.911 255 Q HN 0.302 nan 8.270 nan 0.000 0.438 256 R N -0.680 119.888 120.500 0.113 0.000 2.152 256 R HA -0.058 4.282 4.340 0.000 0.000 0.232 256 R C -0.025 176.171 176.300 -0.173 0.000 1.117 256 R CA 0.712 56.754 56.100 -0.097 0.000 0.981 256 R CB -0.064 30.029 30.300 -0.346 0.000 0.870 256 R HN 0.283 nan 8.270 nan 0.000 0.451 257 Y N 0.695 121.062 120.300 0.110 0.000 2.328 257 Y HA 0.206 4.756 4.550 0.000 0.000 0.337 257 Y C 0.520 176.610 175.900 0.317 0.000 1.008 257 Y CA -0.684 57.529 58.100 0.189 0.000 1.129 257 Y CB 1.746 40.226 38.460 0.034 0.000 1.185 257 Y HN -0.093 nan 8.280 nan 0.000 0.476 258 T N -0.513 114.332 114.554 0.486 0.000 2.900 258 T HA 0.475 4.825 4.350 0.000 0.000 0.295 258 T C -0.984 173.637 174.700 -0.132 0.000 1.044 258 T CA -0.878 61.340 62.100 0.197 0.000 0.995 258 T CB 1.305 70.206 68.868 0.055 0.000 1.072 258 T HN 0.753 nan 8.240 nan 0.000 0.473 259 c N 3.683 121.905 118.600 -0.631 0.000 2.341 259 c HA 0.611 5.181 4.570 0.000 0.000 0.338 259 c C -0.455 173.094 174.090 -0.901 0.000 1.257 259 c CA -0.385 55.352 56.329 -0.988 0.000 1.883 259 c CB -0.717 41.016 42.510 -1.296 0.000 2.334 259 c HN 0.983 nan 8.230 nan 0.000 0.524 260 H N 4.471 123.405 119.070 -0.226 0.000 2.511 260 H HA 0.446 5.002 4.556 0.000 0.000 0.328 260 H C -0.645 174.595 175.328 -0.146 0.000 1.044 260 H CA -0.217 55.754 56.048 -0.128 0.000 1.212 260 H CB 1.642 31.364 29.762 -0.066 0.000 1.428 260 H HN 0.500 nan 8.280 nan 0.000 0.483 261 V N 4.598 124.478 119.914 -0.057 0.000 2.370 261 V HA 0.206 4.326 4.120 0.000 0.000 0.283 261 V C 0.077 176.151 176.094 -0.033 0.000 1.023 261 V CA -0.694 61.557 62.300 -0.080 0.000 0.857 261 V CB 1.648 33.408 31.823 -0.104 0.000 0.985 261 V HN 0.684 nan 8.190 nan 0.000 0.443 262 Q N 3.373 123.150 119.800 -0.039 0.000 2.333 262 Q HA 0.676 5.016 4.340 0.000 0.000 0.267 262 Q C -1.227 174.777 176.000 0.007 0.000 1.012 262 Q CA -0.695 55.098 55.803 -0.016 0.000 0.824 262 Q CB 2.776 31.496 28.738 -0.029 0.000 1.290 262 Q HN 0.881 nan 8.270 nan 0.000 0.449 263 H N -0.045 118.966 119.070 -0.098 0.000 3.140 263 H HA 0.002 4.558 4.556 0.000 0.000 0.336 263 H C 0.149 175.448 175.328 -0.050 0.000 1.142 263 H CA -0.201 55.782 56.048 -0.108 0.000 1.308 263 H CB 1.365 31.033 29.762 -0.158 0.000 1.970 263 H HN 0.796 nan 8.280 nan 0.000 0.521 264 E N 2.740 122.755 120.200 -0.308 0.000 2.169 264 E HA -0.154 4.196 4.350 0.000 0.000 0.202 264 E C 0.974 177.595 176.600 0.035 0.000 1.016 264 E CA 1.556 57.876 56.400 -0.133 0.000 0.817 264 E CB -0.247 29.333 29.700 -0.199 0.000 0.736 264 E HN 0.709 nan 8.360 nan 0.000 0.462 265 G N 0.670 109.595 108.800 0.207 0.000 3.530 265 G HA2 0.373 4.333 3.960 0.000 0.000 0.269 265 G HA3 0.373 4.333 3.960 0.000 0.000 0.269 265 G C -0.638 174.360 174.900 0.163 0.000 1.314 265 G CA -0.243 44.991 45.100 0.223 0.000 1.441 265 G HN 0.078 nan 8.290 nan 0.000 0.595 266 L N -0.849 120.439 121.223 0.108 0.000 2.592 266 L HA 0.427 4.767 4.340 0.000 0.000 0.258 266 L C -2.411 174.487 176.870 0.046 0.000 0.926 266 L CA -1.030 53.855 54.840 0.075 0.000 0.885 266 L CB 2.786 44.892 42.059 0.078 0.000 1.380 266 L HN -0.107 nan 8.230 nan 0.000 0.415 267 P HA 0.335 nan 4.420 nan 0.000 0.249 267 P C -1.142 176.171 177.300 0.021 0.000 1.593 267 P CA 0.496 63.611 63.100 0.024 0.000 0.896 267 P CB 0.012 31.726 31.700 0.023 0.000 1.581 268 K N -3.281 117.133 120.400 0.023 0.000 6.462 268 K HA 0.204 4.524 4.320 0.000 0.000 0.732 268 K C -2.886 173.732 176.600 0.031 0.000 2.476 268 K CA 0.120 56.421 56.287 0.023 0.000 1.838 268 K CB -2.761 29.750 32.500 0.018 0.000 2.513 268 K HN 0.268 nan 8.250 nan 0.000 0.198 269 P HA 1.145 nan 4.420 nan 0.000 0.319 269 P C -0.323 177.003 177.300 0.044 0.000 1.486 269 P CA 0.264 63.381 63.100 0.029 0.000 1.201 269 P CB 1.463 33.165 31.700 0.004 0.000 1.579 270 L N 0.000 121.252 121.223 0.048 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.859 54.840 0.031 0.000 0.813 270 L CB 0.000 42.196 42.059 0.227 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502