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 3mgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.776 174.900 -0.207 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 S N 0.045 115.579 115.700 -0.278 0.000 2.601 2 S HA 0.674 5.147 4.470 0.005 0.000 0.271 2 S C -0.556 173.724 174.600 -0.534 0.000 1.305 2 S CA -0.384 57.665 58.200 -0.252 0.000 1.022 2 S CB 0.245 63.368 63.200 -0.129 0.000 0.940 2 S HN 0.521 nan 8.310 nan 0.000 0.525 3 H N 0.359 119.413 119.070 -0.027 0.000 2.949 3 H HA 0.643 5.202 4.556 0.005 0.000 0.356 3 H C -0.822 174.477 175.328 -0.047 0.000 1.212 3 H CA -0.651 55.358 56.048 -0.064 0.000 1.136 3 H CB 1.700 31.356 29.762 -0.176 0.000 1.869 3 H HN 0.720 nan 8.280 nan 0.000 0.556 4 S N 0.663 116.435 115.700 0.121 0.000 2.547 4 S HA 0.513 4.986 4.470 0.005 0.000 0.270 4 S C -1.023 173.652 174.600 0.125 0.000 1.150 4 S CA -0.952 57.308 58.200 0.100 0.000 0.850 4 S CB 2.465 65.715 63.200 0.084 0.000 1.118 4 S HN 0.599 nan 8.310 nan 0.000 0.461 5 M N 2.420 122.108 119.600 0.148 0.000 2.383 5 M HA 0.681 5.164 4.480 0.005 0.000 0.325 5 M C -1.380 175.012 176.300 0.155 0.000 1.092 5 M CA -0.373 55.038 55.300 0.185 0.000 0.961 5 M CB 1.471 34.220 32.600 0.249 0.000 1.672 5 M HN 0.805 nan 8.290 nan 0.000 0.438 6 R N 3.456 123.979 120.500 0.038 0.000 2.651 6 R HA 0.422 4.765 4.340 0.005 0.000 0.278 6 R C -2.147 173.846 176.300 -0.512 0.000 1.010 6 R CA -0.613 55.351 56.100 -0.227 0.000 0.896 6 R CB 1.952 31.994 30.300 -0.430 0.000 1.211 6 R HN 0.724 nan 8.270 nan 0.000 0.456 7 Y N 1.444 121.381 120.300 -0.605 0.000 2.341 7 Y HA 0.469 5.022 4.550 0.006 0.000 0.338 7 Y C -0.380 174.787 175.900 -1.222 0.000 0.965 7 Y CA -0.580 57.026 58.100 -0.823 0.000 1.108 7 Y CB 1.520 39.496 38.460 -0.808 0.000 1.180 7 Y HN 0.369 nan 8.280 nan 0.000 0.458 8 F N 4.020 123.609 119.950 -0.602 0.000 2.444 8 F HA 0.541 5.071 4.527 0.005 0.000 0.342 8 F C -1.021 174.361 175.800 -0.697 0.000 1.121 8 F CA -1.050 56.654 58.000 -0.492 0.000 0.997 8 F CB 0.783 39.639 39.000 -0.241 0.000 1.130 8 F HN 0.217 nan 8.300 nan 0.000 0.454 9 F N 0.993 120.970 119.950 0.046 0.000 2.467 9 F HA 0.591 5.121 4.527 0.005 0.000 0.336 9 F C 0.022 175.798 175.800 -0.040 0.000 1.123 9 F CA -0.866 57.077 58.000 -0.096 0.000 0.964 9 F CB 2.108 41.066 39.000 -0.069 0.000 1.136 9 F HN 0.227 nan 8.300 nan 0.000 0.447 10 T N 1.561 116.117 114.554 0.003 0.000 2.840 10 T HA 0.439 4.792 4.350 0.005 0.000 0.287 10 T C -0.830 173.926 174.700 0.094 0.000 0.991 10 T CA -0.772 61.371 62.100 0.071 0.000 0.964 10 T CB 1.550 70.429 68.868 0.018 0.000 0.954 10 T HN 0.501 nan 8.240 nan 0.000 0.438 11 S N 2.744 118.602 115.700 0.263 0.000 2.552 11 S HA 0.655 5.128 4.470 0.005 0.000 0.314 11 S C -0.829 173.923 174.600 0.252 0.000 1.099 11 S CA -0.539 57.863 58.200 0.338 0.000 1.070 11 S CB 0.498 64.016 63.200 0.529 0.000 0.998 11 S HN 0.482 nan 8.310 nan 0.000 0.474 12 V N 5.223 125.253 119.914 0.193 0.000 2.407 12 V HA 0.471 4.594 4.120 0.005 0.000 0.291 12 V C 0.344 176.520 176.094 0.136 0.000 1.018 12 V CA -0.875 61.510 62.300 0.141 0.000 0.842 12 V CB 1.422 33.296 31.823 0.085 0.000 0.996 12 V HN 0.979 nan 8.190 nan 0.000 0.426 13 S N 5.470 121.257 115.700 0.144 0.000 2.576 13 S HA 0.492 4.965 4.470 0.005 0.000 0.276 13 S C -0.006 174.646 174.600 0.086 0.000 1.339 13 S CA -0.607 57.670 58.200 0.128 0.000 1.039 13 S CB 0.490 63.785 63.200 0.159 0.000 0.902 13 S HN 0.764 nan 8.310 nan 0.000 0.516 14 R N 1.648 122.192 120.500 0.073 0.000 2.513 14 R HA 0.357 4.701 4.340 0.005 0.000 0.283 14 R C -3.152 173.175 176.300 0.046 0.000 1.535 14 R CA -1.856 54.274 56.100 0.049 0.000 1.315 14 R CB 0.602 30.927 30.300 0.042 0.000 1.163 14 R HN 0.403 nan 8.270 nan 0.000 0.573 15 P HA -0.052 nan 4.420 nan 0.000 0.261 15 P C 0.953 178.271 177.300 0.030 0.000 1.183 15 P CA 1.196 64.322 63.100 0.043 0.000 0.761 15 P CB 0.715 32.440 31.700 0.042 0.000 0.785 16 G N 3.443 112.260 108.800 0.029 0.000 2.189 16 G HA2 -0.328 3.635 3.960 0.005 0.000 0.267 16 G HA3 -0.328 3.635 3.960 0.005 0.000 0.267 16 G C 0.713 175.625 174.900 0.020 0.000 0.975 16 G CA -0.081 45.032 45.100 0.022 0.000 0.644 16 G HN 0.600 nan 8.290 nan 0.000 0.537 17 R N 0.027 120.542 120.500 0.024 0.000 2.652 17 R HA 0.473 4.816 4.340 0.005 0.000 0.372 17 R C 1.358 177.675 176.300 0.027 0.000 1.104 17 R CA 0.417 56.530 56.100 0.023 0.000 1.072 17 R CB 0.497 30.809 30.300 0.021 0.000 1.367 17 R HN 1.357 nan 8.270 nan 0.000 0.577 18 G N 1.615 110.432 108.800 0.029 0.000 2.499 18 G HA2 -0.248 3.715 3.960 0.005 0.000 0.232 18 G HA3 -0.248 3.715 3.960 0.005 0.000 0.232 18 G C -0.672 174.254 174.900 0.043 0.000 1.251 18 G CA -0.732 44.387 45.100 0.032 0.000 0.917 18 G HN 0.217 nan 8.290 nan 0.000 0.580 19 E N 2.394 122.622 120.200 0.047 0.000 2.392 19 E HA 0.298 4.652 4.350 0.005 0.000 0.264 19 E C -1.829 174.819 176.600 0.080 0.000 1.024 19 E CA -0.877 55.559 56.400 0.061 0.000 0.903 19 E CB 0.393 30.130 29.700 0.061 0.000 0.963 19 E HN 0.450 nan 8.360 nan 0.000 0.432 20 P HA 0.052 nan 4.420 nan 0.000 0.269 20 P C -0.043 177.353 177.300 0.160 0.000 1.209 20 P CA -0.250 62.928 63.100 0.130 0.000 0.776 20 P CB 0.548 32.343 31.700 0.158 0.000 0.876 21 R N 2.419 123.008 120.500 0.149 0.000 2.491 21 R HA 0.314 4.657 4.340 0.005 0.000 0.283 21 R C -1.192 175.261 176.300 0.256 0.000 1.072 21 R CA 0.126 56.320 56.100 0.157 0.000 1.048 21 R CB -0.639 29.716 30.300 0.092 0.000 0.983 21 R HN 0.440 nan 8.270 nan 0.000 0.450 22 F N 5.845 125.863 119.950 0.112 0.000 2.539 22 F HA 0.557 5.088 4.527 0.006 0.000 0.318 22 F C -1.293 174.609 175.800 0.170 0.000 1.135 22 F CA -0.947 57.148 58.000 0.158 0.000 0.915 22 F CB 1.104 40.227 39.000 0.205 0.000 1.176 22 F HN 0.415 nan 8.300 nan 0.000 0.440 23 I N 5.813 126.059 120.570 -0.541 0.000 2.478 23 I HA 0.674 4.847 4.170 0.005 0.000 0.287 23 I C -0.830 174.972 176.117 -0.526 0.000 1.042 23 I CA -0.834 60.237 61.300 -0.381 0.000 1.067 23 I CB 1.889 39.786 38.000 -0.173 0.000 1.233 23 I HN 0.752 nan 8.210 nan 0.000 0.431 24 A N 6.347 128.989 122.820 -0.295 0.000 2.355 24 A HA 0.918 5.241 4.320 0.005 0.000 0.317 24 A C -0.792 176.725 177.584 -0.112 0.000 1.094 24 A CA -0.586 51.330 52.037 -0.201 0.000 0.764 24 A CB 1.702 20.768 19.000 0.109 0.000 1.230 24 A HN 0.620 nan 8.150 nan 0.000 0.448 25 V N -0.380 119.434 119.914 -0.168 0.000 2.841 25 V HA 0.960 5.083 4.120 0.005 0.000 0.310 25 V C 0.032 176.029 176.094 -0.161 0.000 1.090 25 V CA -0.100 62.132 62.300 -0.112 0.000 0.930 25 V CB 1.407 33.235 31.823 0.008 0.000 1.014 25 V HN 1.469 nan 8.190 nan 0.000 0.425 26 G N 2.161 110.698 108.800 -0.439 0.000 2.416 26 G HA2 0.708 4.671 3.960 0.005 0.000 0.329 26 G HA3 0.708 4.671 3.960 0.005 0.000 0.329 26 G C -1.925 172.735 174.900 -0.399 0.000 1.173 26 G CA -0.676 43.950 45.100 -0.789 0.000 0.929 26 G HN 0.700 nan 8.290 nan 0.000 0.475 27 Y N 0.307 120.617 120.300 0.017 0.000 2.442 27 Y HA 0.464 5.017 4.550 0.005 0.000 0.344 27 Y C -0.165 175.947 175.900 0.353 0.000 0.976 27 Y CA -0.732 57.552 58.100 0.308 0.000 1.040 27 Y CB 2.909 41.525 38.460 0.260 0.000 1.228 27 Y HN 0.355 nan 8.280 nan 0.000 0.451 28 V N 4.812 125.011 119.914 0.476 0.000 2.328 28 V HA 0.278 4.402 4.120 0.005 0.000 0.278 28 V C -0.222 176.067 176.094 0.325 0.000 1.021 28 V CA -0.636 61.824 62.300 0.268 0.000 0.838 28 V CB 0.522 32.394 31.823 0.081 0.000 0.999 28 V HN 0.979 nan 8.190 nan 0.000 0.447 29 D N 3.394 123.956 120.400 0.270 0.000 3.685 29 D HA -0.228 4.415 4.640 0.005 0.000 0.152 29 D C 0.502 176.995 176.300 0.322 0.000 0.966 29 D CA 1.690 55.836 54.000 0.243 0.000 1.085 29 D CB -0.323 40.629 40.800 0.253 0.000 0.521 29 D HN 0.671 nan 8.370 nan 0.000 0.543 30 D N 0.854 121.472 120.400 0.363 0.000 2.460 30 D HA 0.178 4.821 4.640 0.005 0.000 0.229 30 D C -0.340 176.380 176.300 0.700 0.000 1.170 30 D CA 0.450 54.737 54.000 0.478 0.000 0.827 30 D CB 0.164 41.171 40.800 0.346 0.000 0.973 30 D HN 0.034 nan 8.370 nan 0.000 0.496 31 T N 0.774 115.708 114.554 0.633 0.000 2.847 31 T HA 0.155 4.508 4.350 0.005 0.000 0.291 31 T C -0.142 174.697 174.700 0.232 0.000 0.998 31 T CA -0.594 61.774 62.100 0.447 0.000 0.967 31 T CB 2.561 71.690 68.868 0.434 0.000 0.954 31 T HN -0.025 nan 8.240 nan 0.000 0.441 32 Q N 2.715 122.389 119.800 -0.210 0.000 2.314 32 Q HA 0.293 4.636 4.340 0.005 0.000 0.258 32 Q C -0.168 175.717 176.000 -0.192 0.000 0.954 32 Q CA -0.172 55.234 55.803 -0.662 0.000 0.890 32 Q CB 0.353 28.555 28.738 -0.893 0.000 1.210 32 Q HN 0.812 nan 8.270 nan 0.000 0.410 33 F N 2.631 122.366 119.950 -0.359 0.000 2.789 33 F HA 0.310 4.840 4.527 0.005 0.000 0.320 33 F C -0.386 175.253 175.800 -0.268 0.000 1.079 33 F CA -0.262 57.486 58.000 -0.419 0.000 1.205 33 F CB 0.224 38.853 39.000 -0.619 0.000 1.046 33 F HN 0.214 nan 8.300 nan 0.000 0.586 34 V N 0.291 119.736 119.914 -0.782 0.000 3.181 34 V HA 0.947 5.070 4.120 0.005 0.000 0.308 34 V C -1.180 174.747 176.094 -0.280 0.000 1.214 34 V CA -1.161 60.897 62.300 -0.402 0.000 1.053 34 V CB 2.008 33.624 31.823 -0.345 0.000 1.069 34 V HN 0.606 nan 8.190 nan 0.000 0.441 35 R N 0.802 121.253 120.500 -0.082 0.000 2.709 35 R HA 0.793 5.136 4.340 0.005 0.000 0.270 35 R C -2.025 174.348 176.300 0.122 0.000 1.038 35 R CA -0.553 55.530 56.100 -0.028 0.000 0.872 35 R CB 1.184 31.431 30.300 -0.088 0.000 1.259 35 R HN 1.202 nan 8.270 nan 0.000 0.473 36 F N 1.404 121.340 119.950 -0.023 0.000 2.573 36 F HA 0.499 5.029 4.527 0.005 0.000 0.316 36 F C -1.600 174.216 175.800 0.026 0.000 1.148 36 F CA -0.637 57.387 58.000 0.039 0.000 0.940 36 F CB 2.272 41.355 39.000 0.138 0.000 1.214 36 F HN 0.724 nan 8.300 nan 0.000 0.448 37 D N 3.141 123.174 120.400 -0.613 0.000 2.471 37 D HA 0.193 4.836 4.640 0.005 0.000 0.245 37 D C 0.818 176.768 176.300 -0.584 0.000 1.116 37 D CA 0.039 53.789 54.000 -0.417 0.000 0.853 37 D CB 1.952 42.608 40.800 -0.241 0.000 1.123 37 D HN 0.536 nan 8.370 nan 0.000 0.540 38 S N 2.625 118.169 115.700 -0.259 0.000 2.420 38 S HA -0.204 4.269 4.470 0.005 0.000 0.237 38 S C 0.906 175.456 174.600 -0.085 0.000 1.023 38 S CA 0.959 59.119 58.200 -0.066 0.000 0.991 38 S CB 0.009 63.359 63.200 0.250 0.000 0.792 38 S HN 0.401 nan 8.310 nan 0.000 0.488 39 D N 1.831 122.177 120.400 -0.089 0.000 2.328 39 D HA 0.499 5.142 4.640 0.005 0.000 0.221 39 D C 0.503 176.747 176.300 -0.093 0.000 1.072 39 D CA 0.396 54.359 54.000 -0.062 0.000 0.850 39 D CB 0.364 41.143 40.800 -0.034 0.000 0.922 39 D HN 0.605 nan 8.370 nan 0.000 0.516 40 A N 0.163 122.888 122.820 -0.158 0.000 2.293 40 A HA 0.639 4.963 4.320 0.005 0.000 0.302 40 A C 1.423 178.937 177.584 -0.116 0.000 1.119 40 A CA 0.006 51.955 52.037 -0.147 0.000 0.823 40 A CB 1.027 19.908 19.000 -0.198 0.000 1.097 40 A HN 0.103 nan 8.150 nan 0.000 0.491 41 A N 0.713 123.483 122.820 -0.084 0.000 1.968 41 A HA -0.005 4.318 4.320 0.005 0.000 0.217 41 A C 2.315 179.871 177.584 -0.048 0.000 1.169 41 A CA 2.085 54.089 52.037 -0.055 0.000 0.638 41 A CB -0.940 18.034 19.000 -0.044 0.000 0.812 41 A HN 1.560 nan 8.150 nan 0.000 0.446 42 S N -1.761 113.901 115.700 -0.065 0.000 2.383 42 S HA -0.150 4.324 4.470 0.005 0.000 0.227 42 S C 0.877 175.477 174.600 0.000 0.000 1.026 42 S CA 1.080 59.256 58.200 -0.041 0.000 0.981 42 S CB -0.278 62.885 63.200 -0.061 0.000 0.818 42 S HN 0.516 nan 8.310 nan 0.000 0.472 43 Q N 0.490 120.275 119.800 -0.025 0.000 2.475 43 Q HA -0.128 4.215 4.340 0.005 0.000 0.280 43 Q C -0.495 175.695 176.000 0.317 0.000 1.234 43 Q CA 0.935 56.802 55.803 0.107 0.000 0.873 43 Q CB -1.483 27.333 28.738 0.130 0.000 1.256 43 Q HN 0.727 nan 8.270 nan 0.000 0.475 44 R N -0.587 120.063 120.500 0.249 0.000 2.808 44 R HA 0.558 4.901 4.340 0.005 0.000 0.272 44 R C -0.051 176.494 176.300 0.407 0.000 0.995 44 R CA -1.297 54.985 56.100 0.303 0.000 0.917 44 R CB 1.040 31.408 30.300 0.113 0.000 1.217 44 R HN 0.114 nan 8.270 nan 0.000 0.471 45 M N 1.937 121.769 119.600 0.388 0.000 2.219 45 M HA 0.103 4.586 4.480 0.005 0.000 0.353 45 M C -0.683 175.732 176.300 0.191 0.000 1.304 45 M CA 1.026 56.549 55.300 0.372 0.000 1.115 45 M CB 0.410 33.241 32.600 0.384 0.000 1.664 45 M HN 0.352 nan 8.290 nan 0.000 0.459 46 E N 6.406 126.645 120.200 0.066 0.000 2.227 46 E HA 0.533 4.886 4.350 0.005 0.000 0.268 46 E C -2.539 173.975 176.600 -0.144 0.000 0.907 46 E CA -2.168 54.103 56.400 -0.215 0.000 0.786 46 E CB 1.157 30.754 29.700 -0.172 0.000 1.191 46 E HN 0.462 nan 8.360 nan 0.000 0.411 47 P HA 0.156 nan 4.420 nan 0.000 0.275 47 P C -0.224 177.005 177.300 -0.118 0.000 1.228 47 P CA -0.319 62.764 63.100 -0.029 0.000 0.786 47 P CB 0.992 32.646 31.700 -0.077 0.000 0.927 48 R N 0.569 120.984 120.500 -0.143 0.000 2.541 48 R HA 0.472 4.815 4.340 0.005 0.000 0.332 48 R C -0.024 176.154 176.300 -0.203 0.000 0.951 48 R CA -0.238 55.758 56.100 -0.172 0.000 1.136 48 R CB 0.715 30.899 30.300 -0.193 0.000 1.449 48 R HN 0.550 nan 8.270 nan 0.000 0.531 49 A N 1.538 124.176 122.820 -0.303 0.000 2.422 49 A HA 0.585 4.908 4.320 0.005 0.000 0.302 49 A C -2.091 175.228 177.584 -0.441 0.000 1.041 49 A CA -1.288 50.487 52.037 -0.436 0.000 0.708 49 A CB 1.885 20.392 19.000 -0.823 0.000 1.257 49 A HN -0.195 nan 8.150 nan 0.000 0.414 50 P HA -0.144 nan 4.420 nan 0.000 0.219 50 P C 1.120 178.405 177.300 -0.025 0.000 1.146 50 P CA 1.366 64.418 63.100 -0.080 0.000 0.808 50 P CB -0.091 31.619 31.700 0.017 0.000 0.779 51 W N -1.027 120.294 121.300 0.036 0.000 3.180 51 W HA 0.214 4.877 4.660 0.005 0.000 0.254 51 W C 1.052 177.590 176.519 0.032 0.000 1.318 51 W CA -0.321 57.040 57.345 0.027 0.000 1.608 51 W CB -0.970 28.492 29.460 0.003 0.000 1.124 51 W HN -0.142 nan 8.180 nan 0.000 0.694 52 I N 1.483 121.888 120.570 -0.275 0.000 3.854 52 I HA 0.043 4.216 4.170 0.005 0.000 0.312 52 I C 2.026 178.220 176.117 0.128 0.000 1.273 52 I CA 0.752 61.954 61.300 -0.164 0.000 1.298 52 I CB -0.130 37.640 38.000 -0.384 0.000 1.071 52 I HN -0.178 nan 8.210 nan 0.000 0.428 53 E N 0.363 120.650 120.200 0.145 0.000 2.333 53 E HA -0.272 4.081 4.350 0.005 0.000 0.198 53 E C 1.768 178.516 176.600 0.247 0.000 1.007 53 E CA 1.081 57.626 56.400 0.242 0.000 0.845 53 E CB -0.130 29.624 29.700 0.090 0.000 0.766 53 E HN 0.701 nan 8.360 nan 0.000 0.507 54 Q N 0.976 120.880 119.800 0.173 0.000 2.378 54 Q HA -0.033 4.310 4.340 0.005 0.000 0.205 54 Q C 0.125 176.205 176.000 0.133 0.000 0.954 54 Q CA 0.460 56.349 55.803 0.144 0.000 0.901 54 Q CB 0.147 28.959 28.738 0.123 0.000 0.981 54 Q HN 0.012 nan 8.270 nan 0.000 0.483 55 E N 2.208 122.460 120.200 0.086 0.000 2.351 55 E HA 0.111 4.464 4.350 0.005 0.000 0.266 55 E C 0.347 177.042 176.600 0.158 0.000 1.031 55 E CA 0.567 56.930 56.400 -0.061 0.000 0.911 55 E CB 0.730 30.009 29.700 -0.701 0.000 0.986 55 E HN 0.408 nan 8.360 nan 0.000 0.446 56 G N 4.108 113.009 108.800 0.169 0.000 2.661 56 G HA2 0.009 3.972 3.960 0.005 0.000 0.272 56 G HA3 0.009 3.972 3.960 0.005 0.000 0.272 56 G C -1.468 173.641 174.900 0.348 0.000 1.296 56 G CA -0.775 44.468 45.100 0.240 0.000 0.998 56 G HN 0.328 nan 8.290 nan 0.000 0.553 57 P HA -0.037 nan 4.420 nan 0.000 0.221 57 P C 1.625 179.086 177.300 0.268 0.000 1.150 57 P CA 0.685 63.981 63.100 0.328 0.000 0.800 57 P CB 0.257 32.081 31.700 0.207 0.000 0.787 58 E N -0.942 119.381 120.200 0.206 0.000 2.077 58 E HA -0.210 4.143 4.350 0.005 0.000 0.193 58 E C 1.895 178.580 176.600 0.140 0.000 0.989 58 E CA 1.217 57.710 56.400 0.156 0.000 0.800 58 E CB -0.731 29.056 29.700 0.145 0.000 0.746 58 E HN 0.265 nan 8.360 nan 0.000 0.452 59 Y N -0.656 119.650 120.300 0.011 0.000 2.145 59 Y HA -0.237 4.317 4.550 0.005 0.000 0.286 59 Y C 2.058 177.854 175.900 -0.174 0.000 1.145 59 Y CA 2.191 60.208 58.100 -0.138 0.000 1.148 59 Y CB -0.634 37.656 38.460 -0.282 0.000 0.981 59 Y HN 0.043 nan 8.280 nan 0.000 0.507 60 W N 0.592 122.016 121.300 0.206 0.000 2.418 60 W HA -0.107 4.555 4.660 0.003 0.000 0.292 60 W C 2.086 178.607 176.519 0.003 0.000 1.213 60 W CA 0.833 58.237 57.345 0.099 0.000 1.283 60 W CB -0.332 29.226 29.460 0.163 0.000 1.119 60 W HN 0.042 nan 8.180 nan 0.000 0.542 61 D N -0.271 120.268 120.400 0.232 0.000 2.097 61 D HA -0.144 4.499 4.640 0.005 0.000 0.195 61 D C 2.388 178.704 176.300 0.028 0.000 0.989 61 D CA 1.902 55.975 54.000 0.121 0.000 0.827 61 D CB -1.161 39.701 40.800 0.104 0.000 0.966 61 D HN 0.171 nan 8.370 nan 0.000 0.456 62 G N 1.028 109.808 108.800 -0.033 0.000 2.480 62 G HA2 -0.257 3.706 3.960 0.005 0.000 0.216 62 G HA3 -0.257 3.706 3.960 0.005 0.000 0.216 62 G C 1.490 176.285 174.900 -0.177 0.000 1.200 62 G CA 0.619 45.653 45.100 -0.110 0.000 0.782 62 G HN 0.141 nan 8.290 nan 0.000 0.554 63 E N 0.405 120.430 120.200 -0.291 0.000 2.118 63 E HA -0.097 4.256 4.350 0.005 0.000 0.195 63 E C 2.727 179.243 176.600 -0.139 0.000 0.992 63 E CA 1.305 57.529 56.400 -0.294 0.000 0.804 63 E CB -0.829 28.607 29.700 -0.439 0.000 0.741 63 E HN 0.340 nan 8.360 nan 0.000 0.458 64 T N 1.084 115.618 114.554 -0.033 0.000 2.746 64 T HA -0.118 4.236 4.350 0.005 0.000 0.267 64 T C 1.953 176.594 174.700 -0.099 0.000 1.039 64 T CA 1.116 63.210 62.100 -0.010 0.000 1.142 64 T CB -0.052 68.871 68.868 0.091 0.000 0.866 64 T HN 0.149 nan 8.240 nan 0.000 0.444 65 R N 0.826 121.280 120.500 -0.077 0.000 2.066 65 R HA 0.002 4.345 4.340 0.005 0.000 0.232 65 R C 2.569 178.802 176.300 -0.113 0.000 1.131 65 R CA 1.190 57.240 56.100 -0.082 0.000 0.955 65 R CB -0.114 30.153 30.300 -0.055 0.000 0.851 65 R HN 0.365 nan 8.270 nan 0.000 0.432 66 K N 0.119 120.444 120.400 -0.124 0.000 2.097 66 K HA -0.075 4.248 4.320 0.005 0.000 0.205 66 K C 2.044 178.584 176.600 -0.099 0.000 1.050 66 K CA 0.979 57.211 56.287 -0.092 0.000 0.938 66 K CB -0.192 32.231 32.500 -0.127 0.000 0.718 66 K HN 0.017 nan 8.250 nan 0.000 0.442 67 V N 1.746 121.506 119.914 -0.257 0.000 2.667 67 V HA -0.197 3.926 4.120 0.005 0.000 0.252 67 V C 1.781 177.612 176.094 -0.440 0.000 1.065 67 V CA 1.649 63.743 62.300 -0.342 0.000 1.083 67 V CB -0.177 31.426 31.823 -0.367 0.000 0.692 67 V HN 0.231 nan 8.190 nan 0.000 0.468 68 K N -0.055 120.085 120.400 -0.432 0.000 2.097 68 K HA -0.046 4.277 4.320 0.005 0.000 0.205 68 K C 2.245 178.691 176.600 -0.256 0.000 1.050 68 K CA 1.357 57.421 56.287 -0.371 0.000 0.938 68 K CB -0.356 32.016 32.500 -0.214 0.000 0.718 68 K HN 0.547 nan 8.250 nan 0.000 0.442 69 A N 0.874 123.598 122.820 -0.159 0.000 1.898 69 A HA -0.188 4.135 4.320 0.005 0.000 0.216 69 A C 1.693 179.194 177.584 -0.138 0.000 1.181 69 A CA 1.518 53.484 52.037 -0.118 0.000 0.620 69 A CB -0.743 18.210 19.000 -0.077 0.000 0.819 69 A HN 0.262 nan 8.150 nan 0.000 0.442 70 H N -0.514 118.390 119.070 -0.275 0.000 2.319 70 H HA -0.121 4.438 4.556 0.004 0.000 0.297 70 H C 2.661 177.714 175.328 -0.459 0.000 1.097 70 H CA 1.850 57.721 56.048 -0.295 0.000 1.285 70 H CB -0.286 29.267 29.762 -0.348 0.000 1.368 70 H HN 0.504 nan 8.280 nan 0.000 0.495 71 S N -0.406 114.839 115.700 -0.760 0.000 2.353 71 S HA -0.205 4.268 4.470 0.005 0.000 0.222 71 S C 2.066 176.401 174.600 -0.442 0.000 1.035 71 S CA 1.303 58.757 58.200 -1.243 0.000 1.025 71 S CB -0.052 62.496 63.200 -1.086 0.000 0.902 71 S HN 0.382 nan 8.310 nan 0.000 0.440 72 Q N 0.401 120.046 119.800 -0.259 0.000 2.124 72 Q HA -0.058 4.285 4.340 0.005 0.000 0.202 72 Q C 2.367 178.329 176.000 -0.062 0.000 0.977 72 Q CA 1.731 57.461 55.803 -0.120 0.000 0.850 72 Q CB -1.358 27.321 28.738 -0.098 0.000 0.901 72 Q HN 0.584 nan 8.270 nan 0.000 0.429 73 T N 0.241 114.763 114.554 -0.053 0.000 2.746 73 T HA -0.141 4.212 4.350 0.005 0.000 0.267 73 T C 1.510 176.232 174.700 0.038 0.000 1.039 73 T CA 1.618 63.709 62.100 -0.015 0.000 1.142 73 T CB -0.251 68.599 68.868 -0.029 0.000 0.866 73 T HN 0.380 nan 8.240 nan 0.000 0.444 74 H N 0.460 119.516 119.070 -0.024 0.000 2.423 74 H HA 0.150 4.708 4.556 0.005 0.000 0.297 74 H C 2.410 177.778 175.328 0.067 0.000 1.075 74 H CA 1.086 57.187 56.048 0.089 0.000 1.342 74 H CB -0.087 29.801 29.762 0.211 0.000 1.395 74 H HN 0.171 nan 8.280 nan 0.000 0.530 75 R N 0.402 120.980 120.500 0.131 0.000 2.096 75 R HA -0.110 4.233 4.340 0.005 0.000 0.235 75 R C 1.727 178.046 176.300 0.033 0.000 1.127 75 R CA 1.345 57.494 56.100 0.082 0.000 0.968 75 R CB -0.205 30.119 30.300 0.041 0.000 0.861 75 R HN 0.174 nan 8.270 nan 0.000 0.440 76 V N 1.374 121.287 119.914 -0.001 0.000 2.379 76 V HA -0.199 3.924 4.120 0.005 0.000 0.245 76 V C 1.647 177.694 176.094 -0.079 0.000 1.044 76 V CA 1.922 64.196 62.300 -0.042 0.000 1.036 76 V CB -0.461 31.330 31.823 -0.052 0.000 0.664 76 V HN 0.341 nan 8.190 nan 0.000 0.453 77 D N 0.333 120.685 120.400 -0.080 0.000 2.158 77 D HA -0.171 4.472 4.640 0.005 0.000 0.197 77 D C 2.125 178.333 176.300 -0.154 0.000 0.995 77 D CA 1.256 55.168 54.000 -0.148 0.000 0.846 77 D CB -0.300 40.401 40.800 -0.166 0.000 0.941 77 D HN 0.337 nan 8.370 nan 0.000 0.456 78 L N 0.388 121.587 121.223 -0.039 0.000 2.079 78 L HA -0.125 4.219 4.340 0.005 0.000 0.210 78 L C 2.543 179.375 176.870 -0.064 0.000 1.081 78 L CA 1.488 56.334 54.840 0.010 0.000 0.752 78 L CB -0.602 41.520 42.059 0.106 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 G N -1.093 107.656 108.800 -0.085 0.000 2.394 79 G HA2 -0.199 3.764 3.960 0.005 0.000 0.214 79 G HA3 -0.199 3.764 3.960 0.005 0.000 0.214 79 G C 1.558 176.325 174.900 -0.221 0.000 1.176 79 G CA 1.080 46.112 45.100 -0.113 0.000 0.786 79 G HN 0.288 nan 8.290 nan 0.000 0.533 80 T N 1.533 115.902 114.554 -0.307 0.000 2.720 80 T HA -0.061 4.292 4.350 0.005 0.000 0.268 80 T C 2.407 176.643 174.700 -0.772 0.000 1.037 80 T CA 0.937 62.708 62.100 -0.549 0.000 1.144 80 T CB -0.201 68.336 68.868 -0.552 0.000 0.864 80 T HN 0.124 nan 8.240 nan 0.000 0.444 81 L N 0.323 121.206 121.223 -0.566 0.000 2.093 81 L HA 0.019 4.362 4.340 0.005 0.000 0.208 81 L C 2.870 179.579 176.870 -0.267 0.000 1.085 81 L CA 1.041 55.563 54.840 -0.529 0.000 0.755 81 L CB -0.409 41.100 42.059 -0.916 0.000 0.904 81 L HN 0.125 nan 8.230 nan 0.000 0.435 82 R N 0.094 120.467 120.500 -0.212 0.000 2.152 82 R HA -0.140 4.204 4.340 0.005 0.000 0.232 82 R C 2.084 178.341 176.300 -0.071 0.000 1.117 82 R CA 1.337 57.374 56.100 -0.104 0.000 0.981 82 R CB -0.242 30.009 30.300 -0.080 0.000 0.870 82 R HN 0.414 nan 8.270 nan 0.000 0.451 83 G N -0.688 108.013 108.800 -0.164 0.000 2.408 83 G HA2 -0.209 3.754 3.960 0.005 0.000 0.213 83 G HA3 -0.209 3.754 3.960 0.005 0.000 0.213 83 G C 0.853 175.714 174.900 -0.065 0.000 1.177 83 G CA 0.071 45.090 45.100 -0.135 0.000 0.802 83 G HN 0.235 nan 8.290 nan 0.000 0.533 84 Y N 0.175 120.364 120.300 -0.184 0.000 2.193 84 Y HA -0.094 4.459 4.550 0.005 0.000 0.285 84 Y C 1.913 177.585 175.900 -0.381 0.000 1.166 84 Y CA 0.374 58.276 58.100 -0.330 0.000 1.181 84 Y CB -0.621 37.540 38.460 -0.498 0.000 0.976 84 Y HN 0.318 nan 8.280 nan 0.000 0.520 85 Y N -0.570 119.786 120.300 0.094 0.000 2.524 85 Y HA 0.176 4.729 4.550 0.005 0.000 0.266 85 Y C 0.815 176.746 175.900 0.051 0.000 1.180 85 Y CA -0.487 57.660 58.100 0.078 0.000 1.244 85 Y CB -0.406 38.120 38.460 0.110 0.000 1.125 85 Y HN 0.046 nan 8.280 nan 0.000 0.524 86 N N 1.764 120.538 118.700 0.124 0.000 2.705 86 N HA -0.242 4.501 4.740 0.005 0.000 0.255 86 N C -0.938 174.630 175.510 0.096 0.000 1.008 86 N CA 0.622 53.722 53.050 0.083 0.000 0.742 86 N CB -0.830 37.700 38.487 0.071 0.000 0.906 86 N HN 0.524 nan 8.380 nan 0.000 0.541 87 Q N -0.294 119.560 119.800 0.090 0.000 2.257 87 Q HA 0.533 4.876 4.340 0.005 0.000 0.262 87 Q C 0.516 176.565 176.000 0.082 0.000 0.997 87 Q CA -0.554 55.307 55.803 0.097 0.000 0.873 87 Q CB 1.231 30.016 28.738 0.079 0.000 1.312 87 Q HN 0.516 nan 8.270 nan 0.000 0.450 88 S N 0.246 116.008 115.700 0.103 0.000 2.617 88 S HA 0.049 4.522 4.470 0.005 0.000 0.255 88 S C 0.388 175.044 174.600 0.094 0.000 1.318 88 S CA -0.383 57.867 58.200 0.083 0.000 0.978 88 S CB 0.495 63.740 63.200 0.075 0.000 0.961 88 S HN 0.678 nan 8.310 nan 0.000 0.582 89 E N -0.194 120.048 120.200 0.070 0.000 2.474 89 E HA 0.219 4.572 4.350 0.005 0.000 0.195 89 E C 1.446 178.089 176.600 0.072 0.000 1.039 89 E CA 0.338 56.779 56.400 0.069 0.000 0.881 89 E CB 0.089 29.814 29.700 0.043 0.000 0.970 89 E HN 0.730 nan 8.360 nan 0.000 0.486 90 A N 1.253 124.114 122.820 0.068 0.000 2.169 90 A HA 0.230 4.553 4.320 0.005 0.000 0.210 90 A C 1.334 178.943 177.584 0.042 0.000 1.168 90 A CA 0.314 52.380 52.037 0.048 0.000 0.813 90 A CB 0.183 19.203 19.000 0.033 0.000 0.861 90 A HN 0.178 nan 8.150 nan 0.000 0.481 91 G N -0.138 108.704 108.800 0.071 0.000 2.395 91 G HA2 0.415 4.378 3.960 0.005 0.000 0.283 91 G HA3 0.415 4.378 3.960 0.005 0.000 0.283 91 G C -0.089 174.790 174.900 -0.034 0.000 1.178 91 G CA 0.253 45.350 45.100 -0.006 0.000 0.837 91 G HN 0.222 nan 8.290 nan 0.000 0.518 92 S N 0.965 116.560 115.700 -0.176 0.000 2.499 92 S HA 0.477 4.950 4.470 0.005 0.000 0.279 92 S C -0.309 174.075 174.600 -0.360 0.000 1.219 92 S CA -0.731 57.389 58.200 -0.133 0.000 1.062 92 S CB 0.193 63.344 63.200 -0.083 0.000 0.978 92 S HN 0.600 nan 8.310 nan 0.000 0.489 93 H N 1.888 120.959 119.070 0.002 0.000 2.894 93 H HA 0.466 5.025 4.556 0.005 0.000 0.368 93 H C -0.693 174.629 175.328 -0.010 0.000 1.181 93 H CA -0.670 55.344 56.048 -0.058 0.000 1.146 93 H CB 2.023 31.768 29.762 -0.030 0.000 1.839 93 H HN 0.522 nan 8.280 nan 0.000 0.557 94 T N 1.804 116.385 114.554 0.045 0.000 2.824 94 T HA 0.359 4.712 4.350 0.005 0.000 0.282 94 T C -0.234 174.578 174.700 0.187 0.000 0.993 94 T CA -0.635 61.523 62.100 0.097 0.000 0.967 94 T CB 1.631 70.519 68.868 0.034 0.000 0.960 94 T HN 0.167 nan 8.240 nan 0.000 0.441 95 V N 3.772 123.866 119.914 0.300 0.000 2.495 95 V HA 0.489 4.612 4.120 0.005 0.000 0.298 95 V C -0.437 175.883 176.094 0.376 0.000 1.031 95 V CA -0.773 61.761 62.300 0.389 0.000 0.871 95 V CB 1.767 33.842 31.823 0.419 0.000 0.988 95 V HN 0.835 nan 8.190 nan 0.000 0.432 96 Q N 3.582 123.588 119.800 0.344 0.000 2.356 96 Q HA 0.697 5.040 4.340 0.005 0.000 0.270 96 Q C -0.747 175.384 176.000 0.218 0.000 1.058 96 Q CA -0.755 55.218 55.803 0.283 0.000 0.802 96 Q CB 3.194 32.051 28.738 0.198 0.000 1.303 96 Q HN 0.708 nan 8.270 nan 0.000 0.444 97 R N 2.472 123.099 120.500 0.212 0.000 2.686 97 R HA 0.682 5.025 4.340 0.005 0.000 0.286 97 R C -1.511 174.873 176.300 0.140 0.000 0.969 97 R CA -0.576 55.503 56.100 -0.035 0.000 0.898 97 R CB 1.611 31.796 30.300 -0.191 0.000 1.183 97 R HN 0.599 nan 8.270 nan 0.000 0.456 98 M N 5.210 124.821 119.600 0.019 0.000 2.324 98 M HA 0.352 4.835 4.480 0.005 0.000 0.288 98 M C -2.143 174.198 176.300 0.068 0.000 1.097 98 M CA -0.660 54.605 55.300 -0.059 0.000 0.928 98 M CB 1.861 34.446 32.600 -0.024 0.000 1.648 98 M HN 0.793 nan 8.290 nan 0.000 0.460 99 Y N 1.636 122.027 120.300 0.151 0.000 2.625 99 Y HA 0.959 5.512 4.550 0.005 0.000 0.338 99 Y C -0.495 175.604 175.900 0.332 0.000 1.123 99 Y CA -0.580 57.715 58.100 0.325 0.000 1.046 99 Y CB 1.134 39.906 38.460 0.521 0.000 1.299 99 Y HN 0.973 nan 8.280 nan 0.000 0.464 100 G N -0.669 108.560 108.800 0.716 0.000 2.327 100 G HA2 0.478 4.441 3.960 0.005 0.000 0.291 100 G HA3 0.478 4.441 3.960 0.005 0.000 0.291 100 G C -1.723 173.479 174.900 0.502 0.000 1.290 100 G CA -0.452 44.985 45.100 0.561 0.000 0.857 100 G HN 1.630 nan 8.290 nan 0.000 0.520 101 c N -0.785 118.033 118.600 0.363 0.000 2.797 101 c HA 0.880 5.453 4.570 0.005 0.000 0.306 101 c C -1.227 172.962 174.090 0.164 0.000 1.207 101 c CA -1.269 55.224 56.329 0.273 0.000 1.507 101 c CB 1.613 44.284 42.510 0.268 0.000 2.028 101 c HN 0.710 nan 8.230 nan 0.000 0.475 102 D N 1.122 121.539 120.400 0.028 0.000 2.185 102 D HA 0.684 5.327 4.640 0.005 0.000 0.247 102 D C -0.200 176.022 176.300 -0.130 0.000 1.027 102 D CA -0.071 53.919 54.000 -0.017 0.000 0.861 102 D CB 2.088 42.892 40.800 0.008 0.000 1.202 102 D HN 0.940 nan 8.370 nan 0.000 0.453 103 V N -1.369 118.521 119.914 -0.041 0.000 2.876 103 V HA 0.937 5.060 4.120 0.005 0.000 0.312 103 V C 0.548 176.665 176.094 0.039 0.000 1.085 103 V CA -0.853 61.442 62.300 -0.009 0.000 0.945 103 V CB 1.518 33.365 31.823 0.040 0.000 1.017 103 V HN 0.499 nan 8.190 nan 0.000 0.428 104 G N 1.472 110.311 108.800 0.065 0.000 2.516 104 G HA2 0.376 4.340 3.960 0.005 0.000 0.276 104 G HA3 0.376 4.340 3.960 0.005 0.000 0.276 104 G C 0.828 175.841 174.900 0.187 0.000 1.390 104 G CA 0.177 45.324 45.100 0.078 0.000 1.050 104 G HN 0.996 nan 8.290 nan 0.000 0.519 105 S N 0.346 116.131 115.700 0.142 0.000 2.419 105 S HA -0.122 4.351 4.470 0.005 0.000 0.233 105 S C 1.749 176.482 174.600 0.223 0.000 1.016 105 S CA 1.600 59.914 58.200 0.191 0.000 0.974 105 S CB -0.206 63.041 63.200 0.078 0.000 0.786 105 S HN 0.761 nan 8.310 nan 0.000 0.492 106 D N -1.124 119.372 120.400 0.160 0.000 2.336 106 D HA -0.068 4.575 4.640 0.005 0.000 0.229 106 D C -0.235 176.215 176.300 0.250 0.000 1.061 106 D CA -0.152 53.904 54.000 0.093 0.000 0.875 106 D CB -0.564 40.269 40.800 0.054 0.000 0.904 106 D HN 0.359 nan 8.370 nan 0.000 0.525 107 W N 0.733 122.065 121.300 0.054 0.000 3.834 107 W HA -0.252 4.411 4.660 0.005 0.000 0.320 107 W C -0.270 176.278 176.519 0.049 0.000 1.201 107 W CA -0.470 56.908 57.345 0.055 0.000 0.701 107 W CB -2.577 26.897 29.460 0.023 0.000 2.264 107 W HN 0.108 nan 8.180 nan 0.000 1.413 108 R N 0.201 120.847 120.500 0.242 0.000 2.428 108 R HA 0.446 4.790 4.340 0.005 0.000 0.294 108 R C 0.398 176.798 176.300 0.167 0.000 1.000 108 R CA -1.148 55.062 56.100 0.183 0.000 0.960 108 R CB 0.638 31.022 30.300 0.140 0.000 1.076 108 R HN -0.119 nan 8.270 nan 0.000 0.475 109 F N 2.469 122.448 119.950 0.049 0.000 2.642 109 F HA -0.110 4.421 4.527 0.005 0.000 0.371 109 F C 0.577 176.393 175.800 0.027 0.000 1.120 109 F CA 0.812 58.830 58.000 0.030 0.000 1.331 109 F CB 0.458 39.464 39.000 0.010 0.000 1.044 109 F HN 0.461 nan 8.300 nan 0.000 0.594 110 L N 4.032 124.699 121.223 -0.928 0.000 2.885 110 L HA 0.399 4.742 4.340 0.005 0.000 0.251 110 L C -0.221 176.165 176.870 -0.807 0.000 1.071 110 L CA -0.179 54.309 54.840 -0.586 0.000 0.956 110 L CB 0.275 42.167 42.059 -0.279 0.000 1.483 110 L HN 0.742 nan 8.230 nan 0.000 0.525 111 R N -1.005 118.708 120.500 -1.310 0.000 2.858 111 R HA 0.469 4.812 4.340 0.005 0.000 0.252 111 R C -1.523 174.455 176.300 -0.537 0.000 1.063 111 R CA -0.105 55.557 56.100 -0.730 0.000 0.955 111 R CB 1.386 31.442 30.300 -0.408 0.000 1.259 111 R HN 0.053 nan 8.270 nan 0.000 0.477 112 G N 2.108 110.768 108.800 -0.235 0.000 2.519 112 G HA2 0.675 4.638 3.960 0.005 0.000 0.307 112 G HA3 0.675 4.638 3.960 0.005 0.000 0.307 112 G C -1.880 172.860 174.900 -0.267 0.000 1.266 112 G CA -0.348 44.753 45.100 0.001 0.000 0.970 112 G HN 0.328 nan 8.290 nan 0.000 0.481 113 Y N -0.807 119.649 120.300 0.260 0.000 2.576 113 Y HA 0.690 5.243 4.550 0.005 0.000 0.346 113 Y C -0.223 175.927 175.900 0.418 0.000 1.018 113 Y CA -0.880 57.383 58.100 0.270 0.000 1.050 113 Y CB 2.976 41.563 38.460 0.211 0.000 1.280 113 Y HN 0.773 nan 8.280 nan 0.000 0.474 114 H N 0.629 119.974 119.070 0.459 0.000 3.298 114 H HA 0.378 4.937 4.556 0.005 0.000 0.328 114 H C -1.850 173.793 175.328 0.525 0.000 1.278 114 H CA -0.408 55.937 56.048 0.495 0.000 1.609 114 H CB 0.603 30.627 29.762 0.436 0.000 2.082 114 H HN 0.734 nan 8.280 nan 0.000 0.465 115 Q N 3.378 123.298 119.800 0.200 0.000 2.397 115 Q HA 0.409 4.752 4.340 0.005 0.000 0.275 115 Q C -1.414 174.688 176.000 0.170 0.000 1.090 115 Q CA -1.061 54.920 55.803 0.297 0.000 0.809 115 Q CB 3.056 31.963 28.738 0.281 0.000 1.362 115 Q HN 0.465 nan 8.270 nan 0.000 0.431 116 Y N -0.046 120.443 120.300 0.316 0.000 2.446 116 Y HA 0.741 5.294 4.550 0.005 0.000 0.345 116 Y C -0.551 175.542 175.900 0.322 0.000 0.984 116 Y CA -0.679 57.614 58.100 0.321 0.000 1.058 116 Y CB 2.353 41.035 38.460 0.371 0.000 1.220 116 Y HN 0.720 nan 8.280 nan 0.000 0.455 117 A N 2.423 125.507 122.820 0.441 0.000 2.435 117 A HA 0.668 4.991 4.320 0.005 0.000 0.304 117 A C -2.463 175.349 177.584 0.380 0.000 1.064 117 A CA -0.632 51.627 52.037 0.369 0.000 0.727 117 A CB 1.069 20.216 19.000 0.246 0.000 1.284 117 A HN 0.617 nan 8.150 nan 0.000 0.415 118 Y N 1.557 121.955 120.300 0.164 0.000 2.326 118 Y HA 0.414 4.967 4.550 0.005 0.000 0.331 118 Y C -0.211 175.718 175.900 0.048 0.000 0.962 118 Y CA -0.965 57.171 58.100 0.060 0.000 1.167 118 Y CB 0.944 39.368 38.460 -0.061 0.000 1.148 118 Y HN 0.888 nan 8.280 nan 0.000 0.463 119 D N 4.578 124.788 120.400 -0.317 0.000 2.723 119 D HA -0.184 4.459 4.640 0.005 0.000 0.236 119 D C 1.125 177.365 176.300 -0.100 0.000 1.138 119 D CA 1.832 55.665 54.000 -0.278 0.000 0.676 119 D CB -1.142 39.400 40.800 -0.429 0.000 1.069 119 D HN 1.237 nan 8.370 nan 0.000 0.430 120 G N -0.667 108.125 108.800 -0.013 0.000 2.159 120 G HA2 -0.339 3.624 3.960 0.005 0.000 0.256 120 G HA3 -0.339 3.624 3.960 0.005 0.000 0.256 120 G C 0.229 175.158 174.900 0.049 0.000 0.977 120 G CA 0.707 45.818 45.100 0.018 0.000 0.652 120 G HN 0.467 nan 8.290 nan 0.000 0.531 121 K N 0.601 121.049 120.400 0.080 0.000 2.316 121 K HA 0.362 4.685 4.320 0.005 0.000 0.251 121 K C -0.885 175.829 176.600 0.190 0.000 0.934 121 K CA -1.105 55.249 56.287 0.112 0.000 0.802 121 K CB 1.392 33.945 32.500 0.088 0.000 1.171 121 K HN 0.040 nan 8.250 nan 0.000 0.426 122 D N 1.900 122.406 120.400 0.177 0.000 2.658 122 D HA -0.142 4.501 4.640 0.005 0.000 0.230 122 D C 0.152 176.619 176.300 0.278 0.000 1.118 122 D CA 0.923 55.053 54.000 0.217 0.000 0.848 122 D CB 0.357 41.254 40.800 0.161 0.000 1.160 122 D HN 0.513 nan 8.370 nan 0.000 0.497 123 Y N 3.333 123.751 120.300 0.196 0.000 2.569 123 Y HA 0.355 4.908 4.550 0.005 0.000 0.278 123 Y C 0.283 176.247 175.900 0.107 0.000 1.130 123 Y CA 0.114 58.313 58.100 0.164 0.000 1.280 123 Y CB 0.656 39.233 38.460 0.194 0.000 1.379 123 Y HN 0.424 nan 8.280 nan 0.000 0.508 124 I N 0.749 121.436 120.570 0.195 0.000 2.752 124 I HA 0.666 4.839 4.170 0.005 0.000 0.295 124 I C -1.878 174.503 176.117 0.439 0.000 1.219 124 I CA -1.017 60.357 61.300 0.124 0.000 1.030 124 I CB 2.094 40.003 38.000 -0.152 0.000 1.259 124 I HN 0.140 nan 8.210 nan 0.000 0.423 125 A N 6.400 129.519 122.820 0.498 0.000 2.459 125 A HA 0.594 4.917 4.320 0.005 0.000 0.296 125 A C -1.672 176.223 177.584 0.519 0.000 1.039 125 A CA -0.501 51.858 52.037 0.537 0.000 0.698 125 A CB 1.506 20.713 19.000 0.344 0.000 1.261 125 A HN 0.638 nan 8.150 nan 0.000 0.405 126 L N 2.112 123.574 121.223 0.400 0.000 2.455 126 L HA 0.277 4.621 4.340 0.005 0.000 0.272 126 L C 0.545 177.385 176.870 -0.051 0.000 1.174 126 L CA 0.702 55.432 54.840 -0.182 0.000 0.869 126 L CB 0.035 41.924 42.059 -0.284 0.000 1.130 126 L HN 0.716 nan 8.230 nan 0.000 0.474 127 K N 3.235 123.553 120.400 -0.137 0.000 2.120 127 K HA 0.045 4.368 4.320 0.005 0.000 0.245 127 K C 0.841 177.397 176.600 -0.073 0.000 1.024 127 K CA -0.149 56.105 56.287 -0.054 0.000 0.906 127 K CB 0.533 33.006 32.500 -0.046 0.000 1.051 127 K HN 0.701 nan 8.250 nan 0.000 0.491 128 E N 1.129 121.302 120.200 -0.046 0.000 2.204 128 E HA -0.217 4.136 4.350 0.005 0.000 0.195 128 E C 0.918 177.493 176.600 -0.043 0.000 0.990 128 E CA 1.648 58.011 56.400 -0.061 0.000 0.821 128 E CB 0.097 29.770 29.700 -0.045 0.000 0.750 128 E HN 0.577 nan 8.360 nan 0.000 0.477 129 D N 0.321 120.694 120.400 -0.045 0.000 2.371 129 D HA -0.171 4.473 4.640 0.005 0.000 0.221 129 D C 1.062 177.323 176.300 -0.064 0.000 0.986 129 D CA 0.340 54.317 54.000 -0.038 0.000 0.899 129 D CB -0.403 40.376 40.800 -0.035 0.000 0.902 129 D HN 0.386 nan 8.370 nan 0.000 0.530 130 L N -1.411 119.750 121.223 -0.104 0.000 4.001 130 L HA -0.304 4.039 4.340 0.005 0.000 0.413 130 L C 1.205 177.965 176.870 -0.183 0.000 1.185 130 L CA 0.588 55.339 54.840 -0.150 0.000 0.963 130 L CB -1.470 40.541 42.059 -0.082 0.000 1.976 130 L HN 0.192 nan 8.230 nan 0.000 0.939 131 R N -1.277 119.111 120.500 -0.186 0.000 2.507 131 R HA 0.198 4.541 4.340 0.005 0.000 0.230 131 R C 0.719 176.914 176.300 -0.177 0.000 0.897 131 R CA 0.785 56.803 56.100 -0.137 0.000 1.006 131 R CB 0.943 31.207 30.300 -0.059 0.000 1.341 131 R HN 0.450 nan 8.270 nan 0.000 0.604 132 S N -0.796 114.757 115.700 -0.244 0.000 2.634 132 S HA 0.578 5.051 4.470 0.005 0.000 0.296 132 S C -1.160 173.251 174.600 -0.316 0.000 1.104 132 S CA -0.899 57.199 58.200 -0.170 0.000 0.920 132 S CB 1.468 64.650 63.200 -0.030 0.000 1.111 132 S HN 0.161 nan 8.310 nan 0.000 0.493 133 W N 0.131 121.477 121.300 0.077 0.000 2.706 133 W HA 0.587 5.250 4.660 0.005 0.000 0.346 133 W C -0.415 176.126 176.519 0.037 0.000 1.071 133 W CA -0.586 56.811 57.345 0.086 0.000 1.206 133 W CB 1.995 31.506 29.460 0.085 0.000 1.413 133 W HN 0.535 nan 8.180 nan 0.000 0.542 134 T N 2.549 117.285 114.554 0.303 0.000 2.756 134 T HA 0.659 5.012 4.350 0.005 0.000 0.290 134 T C -0.573 174.174 174.700 0.078 0.000 0.985 134 T CA -0.394 61.799 62.100 0.155 0.000 0.955 134 T CB 0.597 69.547 68.868 0.137 0.000 0.930 134 T HN 0.472 nan 8.240 nan 0.000 0.451 135 A N 2.034 124.845 122.820 -0.015 0.000 2.335 135 A HA 0.781 5.104 4.320 0.005 0.000 0.304 135 A C 0.928 178.446 177.584 -0.110 0.000 1.118 135 A CA -0.643 51.307 52.037 -0.145 0.000 0.757 135 A CB 1.009 19.854 19.000 -0.260 0.000 1.188 135 A HN 0.868 nan 8.150 nan 0.000 0.460 136 A N 2.057 124.816 122.820 -0.101 0.000 1.943 136 A HA 0.342 4.665 4.320 0.005 0.000 0.213 136 A C 0.772 178.325 177.584 -0.050 0.000 1.181 136 A CA 1.607 53.619 52.037 -0.043 0.000 0.653 136 A CB -0.167 18.836 19.000 0.005 0.000 0.833 136 A HN 0.850 nan 8.150 nan 0.000 0.451 137 D N -2.973 117.375 120.400 -0.086 0.000 2.553 137 D HA 0.380 5.024 4.640 0.005 0.000 0.249 137 D C 0.905 177.108 176.300 -0.162 0.000 1.062 137 D CA -0.725 53.234 54.000 -0.068 0.000 1.085 137 D CB 0.096 40.917 40.800 0.035 0.000 1.350 137 D HN -0.111 nan 8.370 nan 0.000 0.575 138 M N 0.329 119.840 119.600 -0.148 0.000 2.065 138 M HA -0.075 4.408 4.480 0.005 0.000 0.259 138 M C 2.201 178.283 176.300 -0.363 0.000 1.069 138 M CA 2.111 57.282 55.300 -0.216 0.000 1.110 138 M CB -1.929 30.572 32.600 -0.165 0.000 1.328 138 M HN 0.689 nan 8.290 nan 0.000 0.405 139 A N 0.630 123.201 122.820 -0.414 0.000 1.896 139 A HA -0.169 4.154 4.320 0.005 0.000 0.220 139 A C 2.494 179.699 177.584 -0.631 0.000 1.206 139 A CA 3.124 54.781 52.037 -0.635 0.000 0.647 139 A CB -1.260 17.340 19.000 -0.667 0.000 0.828 139 A HN 0.544 nan 8.150 nan 0.000 0.455 140 A N -1.544 120.907 122.820 -0.615 0.000 1.933 140 A HA -0.186 4.137 4.320 0.005 0.000 0.218 140 A C 2.100 179.260 177.584 -0.707 0.000 1.175 140 A CA 1.664 53.134 52.037 -0.946 0.000 0.628 140 A CB -0.501 17.948 19.000 -0.918 0.000 0.814 140 A HN 0.588 nan 8.150 nan 0.000 0.444 141 Q N -0.414 119.049 119.800 -0.563 0.000 2.045 141 Q HA -0.181 4.162 4.340 0.005 0.000 0.206 141 Q C 2.235 177.733 176.000 -0.836 0.000 0.991 141 Q CA 2.213 57.647 55.803 -0.616 0.000 0.851 141 Q CB -1.184 27.305 28.738 -0.416 0.000 0.911 141 Q HN 0.666 nan 8.270 nan 0.000 0.418 142 T N 1.096 115.269 114.554 -0.635 0.000 2.635 142 T HA -0.157 4.196 4.350 0.005 0.000 0.267 142 T C 1.985 176.384 174.700 -0.500 0.000 1.040 142 T CA 2.059 63.863 62.100 -0.494 0.000 1.156 142 T CB -0.496 68.042 68.868 -0.550 0.000 0.863 142 T HN 0.375 nan 8.240 nan 0.000 0.430 143 T N 1.518 115.703 114.554 -0.616 0.000 2.699 143 T HA -0.144 4.209 4.350 0.005 0.000 0.268 143 T C 1.959 176.132 174.700 -0.878 0.000 1.036 143 T CA 1.577 63.237 62.100 -0.734 0.000 1.147 143 T CB -0.246 68.129 68.868 -0.821 0.000 0.862 143 T HN 0.440 nan 8.240 nan 0.000 0.446 144 K N -0.013 119.913 120.400 -0.789 0.000 2.032 144 K HA -0.213 4.110 4.320 0.005 0.000 0.209 144 K C 2.245 178.638 176.600 -0.345 0.000 1.048 144 K CA 1.516 57.425 56.287 -0.630 0.000 0.927 144 K CB -0.133 32.074 32.500 -0.488 0.000 0.712 144 K HN 0.423 nan 8.250 nan 0.000 0.441 145 H N 0.695 119.626 119.070 -0.232 0.000 2.321 145 H HA -0.125 4.434 4.556 0.005 0.000 0.300 145 H C 2.057 177.323 175.328 -0.103 0.000 1.087 145 H CA 1.641 57.607 56.048 -0.137 0.000 1.319 145 H CB -0.358 29.328 29.762 -0.127 0.000 1.379 145 H HN 0.274 nan 8.280 nan 0.000 0.501 146 K N 0.145 120.540 120.400 -0.008 0.000 2.020 146 K HA -0.196 4.127 4.320 0.005 0.000 0.212 146 K C 1.955 178.645 176.600 0.151 0.000 1.050 146 K CA 1.745 58.056 56.287 0.040 0.000 0.929 146 K CB -0.149 32.353 32.500 0.002 0.000 0.714 146 K HN 0.174 nan 8.250 nan 0.000 0.443 147 W N 1.551 122.714 121.300 -0.229 0.000 2.467 147 W HA -0.003 4.661 4.660 0.006 0.000 0.275 147 W C 1.815 178.249 176.519 -0.143 0.000 1.239 147 W CA 0.542 57.728 57.345 -0.266 0.000 1.266 147 W CB -0.401 28.694 29.460 -0.609 0.000 1.112 147 W HN 0.303 nan 8.180 nan 0.000 0.576 148 E N -0.217 120.038 120.200 0.093 0.000 2.072 148 E HA -0.098 4.255 4.350 0.005 0.000 0.190 148 E C 2.324 178.840 176.600 -0.140 0.000 0.982 148 E CA 1.317 57.748 56.400 0.050 0.000 0.803 148 E CB -0.292 29.456 29.700 0.080 0.000 0.755 148 E HN 0.106 nan 8.360 nan 0.000 0.453 149 A N 1.047 123.824 122.820 -0.072 0.000 1.968 149 A HA 0.047 4.370 4.320 0.005 0.000 0.217 149 A C 2.167 179.721 177.584 -0.049 0.000 1.169 149 A CA 1.297 53.278 52.037 -0.094 0.000 0.638 149 A CB -0.169 18.825 19.000 -0.010 0.000 0.812 149 A HN 0.241 nan 8.150 nan 0.000 0.446 150 A N -1.666 121.161 122.820 0.011 0.000 2.307 150 A HA 0.239 4.562 4.320 0.005 0.000 0.218 150 A C 0.503 178.174 177.584 0.146 0.000 1.228 150 A CA 0.136 52.220 52.037 0.079 0.000 0.857 150 A CB -0.678 18.341 19.000 0.033 0.000 0.897 150 A HN 0.582 nan 8.150 nan 0.000 0.495 151 H N -1.304 117.805 119.070 0.066 0.000 2.604 151 H HA -0.139 4.420 4.556 0.005 0.000 0.321 151 H C 1.111 176.473 175.328 0.057 0.000 1.132 151 H CA 0.536 56.630 56.048 0.076 0.000 1.129 151 H CB -1.783 28.003 29.762 0.040 0.000 1.526 151 H HN 0.306 nan 8.280 nan 0.000 0.415 152 V N -0.065 119.929 119.914 0.134 0.000 2.427 152 V HA -0.244 3.880 4.120 0.005 0.000 0.248 152 V C 2.614 178.790 176.094 0.135 0.000 1.051 152 V CA 1.962 64.279 62.300 0.028 0.000 1.048 152 V CB -0.530 31.163 31.823 -0.216 0.000 0.666 152 V HN 0.718 nan 8.190 nan 0.000 0.456 153 A N 0.128 123.143 122.820 0.325 0.000 1.908 153 A HA -0.248 4.075 4.320 0.005 0.000 0.218 153 A C 2.099 179.698 177.584 0.026 0.000 1.181 153 A CA 2.038 54.155 52.037 0.133 0.000 0.627 153 A CB -0.487 18.527 19.000 0.025 0.000 0.818 153 A HN 0.540 nan 8.150 nan 0.000 0.445 154 E N 0.124 120.367 120.200 0.072 0.000 2.110 154 E HA -0.179 4.174 4.350 0.005 0.000 0.193 154 E C 2.206 178.808 176.600 0.002 0.000 0.988 154 E CA 1.635 58.057 56.400 0.036 0.000 0.804 154 E CB -0.290 29.453 29.700 0.072 0.000 0.745 154 E HN 0.807 nan 8.360 nan 0.000 0.458 155 Q N -0.210 119.589 119.800 -0.002 0.000 2.096 155 Q HA 0.036 4.379 4.340 0.005 0.000 0.197 155 Q C 2.261 178.237 176.000 -0.040 0.000 0.964 155 Q CA 0.687 56.472 55.803 -0.030 0.000 0.838 155 Q CB -0.069 28.635 28.738 -0.056 0.000 0.906 155 Q HN 0.256 nan 8.270 nan 0.000 0.444 156 L N 0.579 121.758 121.223 -0.074 0.000 2.042 156 L HA -0.204 4.139 4.340 0.005 0.000 0.210 156 L C 2.696 179.573 176.870 0.012 0.000 1.076 156 L CA 1.284 56.074 54.840 -0.083 0.000 0.749 156 L CB -0.382 41.567 42.059 -0.184 0.000 0.893 156 L HN 0.207 nan 8.230 nan 0.000 0.432 157 R N 0.312 120.796 120.500 -0.028 0.000 2.081 157 R HA -0.185 4.158 4.340 0.005 0.000 0.235 157 R C 2.344 178.607 176.300 -0.061 0.000 1.131 157 R CA 1.433 57.502 56.100 -0.052 0.000 0.960 157 R CB -0.244 30.009 30.300 -0.077 0.000 0.856 157 R HN 0.333 nan 8.270 nan 0.000 0.436 158 A N 0.115 122.919 122.820 -0.027 0.000 1.908 158 A HA -0.243 4.080 4.320 0.005 0.000 0.218 158 A C 2.034 179.630 177.584 0.019 0.000 1.181 158 A CA 1.538 53.563 52.037 -0.020 0.000 0.627 158 A CB -0.909 18.091 19.000 0.000 0.000 0.818 158 A HN 0.666 nan 8.150 nan 0.000 0.445 159 Y N 0.414 120.682 120.300 -0.054 0.000 2.163 159 Y HA -0.089 4.464 4.550 0.005 0.000 0.288 159 Y C 1.896 177.815 175.900 0.031 0.000 1.136 159 Y CA 1.836 59.926 58.100 -0.017 0.000 1.147 159 Y CB -0.332 38.092 38.460 -0.061 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.049 121.250 121.223 -0.037 0.000 2.093 160 L HA -0.154 4.190 4.340 0.005 0.000 0.208 160 L C 2.184 179.005 176.870 -0.081 0.000 1.085 160 L CA 1.685 56.507 54.840 -0.029 0.000 0.755 160 L CB -0.429 41.738 42.059 0.180 0.000 0.904 160 L HN 0.264 nan 8.230 nan 0.000 0.435 161 E N -0.643 119.387 120.200 -0.282 0.000 2.318 161 E HA 0.004 4.358 4.350 0.005 0.000 0.193 161 E C 1.738 178.197 176.600 -0.235 0.000 0.998 161 E CA 0.526 56.603 56.400 -0.538 0.000 0.859 161 E CB 0.284 29.584 29.700 -0.665 0.000 0.812 161 E HN 0.518 nan 8.360 nan 0.000 0.492 162 G N 0.243 108.955 108.800 -0.147 0.000 2.495 162 G HA2 -0.077 3.886 3.960 0.005 0.000 0.219 162 G HA3 -0.077 3.886 3.960 0.005 0.000 0.219 162 G C 1.378 176.259 174.900 -0.031 0.000 1.875 162 G CA 0.393 45.452 45.100 -0.067 0.000 0.757 162 G HN 0.032 nan 8.290 nan 0.000 0.682 163 T N 0.663 115.213 114.554 -0.007 0.000 2.624 163 T HA -0.276 4.077 4.350 0.005 0.000 0.268 163 T C 2.310 177.031 174.700 0.036 0.000 1.041 163 T CA 1.721 63.889 62.100 0.113 0.000 1.159 163 T CB -0.766 68.215 68.868 0.188 0.000 0.863 163 T HN 0.376 nan 8.240 nan 0.000 0.434 164 c N 1.120 119.483 118.600 -0.394 0.000 2.413 164 c HA -0.089 4.484 4.570 0.005 0.000 0.276 164 c C 2.794 176.884 174.090 0.001 0.000 1.236 164 c CA 0.875 57.026 56.329 -0.298 0.000 1.735 164 c CB -1.290 40.919 42.510 -0.503 0.000 2.031 164 c HN 0.410 nan 8.230 nan 0.000 0.474 165 V N 0.857 120.779 119.914 0.012 0.000 2.295 165 V HA -0.206 3.917 4.120 0.005 0.000 0.246 165 V C 2.417 178.512 176.094 0.001 0.000 1.049 165 V CA 2.481 64.814 62.300 0.055 0.000 1.024 165 V CB -0.873 31.019 31.823 0.116 0.000 0.648 165 V HN 0.609 nan 8.190 nan 0.000 0.447 166 E N -1.019 119.183 120.200 0.004 0.000 2.038 166 E HA -0.281 4.072 4.350 0.005 0.000 0.195 166 E C 2.018 178.500 176.600 -0.196 0.000 1.000 166 E CA 2.061 58.413 56.400 -0.080 0.000 0.803 166 E CB -0.270 29.385 29.700 -0.075 0.000 0.750 166 E HN 0.716 nan 8.360 nan 0.000 0.448 167 W N 0.590 121.763 121.300 -0.211 0.000 2.467 167 W HA -0.039 4.624 4.660 0.004 0.000 0.275 167 W C 2.095 178.210 176.519 -0.674 0.000 1.239 167 W CA 0.087 57.171 57.345 -0.435 0.000 1.266 167 W CB -0.307 28.971 29.460 -0.302 0.000 1.112 167 W HN 0.123 nan 8.180 nan 0.000 0.576 168 L N 1.136 122.272 121.223 -0.146 0.000 2.046 168 L HA -0.142 4.201 4.340 0.005 0.000 0.208 168 L C 2.324 178.971 176.870 -0.373 0.000 1.077 168 L CA 1.908 56.648 54.840 -0.167 0.000 0.747 168 L CB -0.788 41.222 42.059 -0.082 0.000 0.896 168 L HN -0.080 nan 8.230 nan 0.000 0.432 169 R N -0.706 119.573 120.500 -0.368 0.000 2.083 169 R HA -0.198 4.145 4.340 0.005 0.000 0.237 169 R C 2.439 178.534 176.300 -0.343 0.000 1.137 169 R CA 1.717 57.560 56.100 -0.429 0.000 0.951 169 R CB -0.553 29.675 30.300 -0.120 0.000 0.851 169 R HN 0.405 nan 8.270 nan 0.000 0.434 170 R N 0.247 120.531 120.500 -0.360 0.000 2.091 170 R HA -0.192 4.151 4.340 0.005 0.000 0.238 170 R C 1.817 177.984 176.300 -0.221 0.000 1.136 170 R CA 1.649 57.549 56.100 -0.333 0.000 0.959 170 R CB -0.246 29.734 30.300 -0.533 0.000 0.856 170 R HN 0.198 nan 8.270 nan 0.000 0.437 171 Y N 0.920 121.084 120.300 -0.227 0.000 2.200 171 Y HA -0.134 4.418 4.550 0.005 0.000 0.290 171 Y C 2.198 177.694 175.900 -0.673 0.000 1.137 171 Y CA 0.813 58.666 58.100 -0.411 0.000 1.163 171 Y CB -0.691 37.509 38.460 -0.432 0.000 0.988 171 Y HN 0.040 nan 8.280 nan 0.000 0.518 172 L N -0.185 120.762 121.223 -0.460 0.000 2.012 172 L HA -0.241 4.103 4.340 0.005 0.000 0.210 172 L C 2.269 178.985 176.870 -0.256 0.000 1.073 172 L CA 1.679 56.202 54.840 -0.529 0.000 0.748 172 L CB -0.551 40.941 42.059 -0.945 0.000 0.891 172 L HN 0.242 nan 8.230 nan 0.000 0.431 173 E N 0.186 120.317 120.200 -0.116 0.000 2.015 173 E HA -0.202 4.151 4.350 0.005 0.000 0.191 173 E C 1.905 178.473 176.600 -0.053 0.000 0.991 173 E CA 1.544 57.952 56.400 0.012 0.000 0.802 173 E CB -0.253 29.475 29.700 0.046 0.000 0.759 173 E HN 0.546 nan 8.360 nan 0.000 0.447 174 N N -0.051 118.607 118.700 -0.070 0.000 2.205 174 N HA -0.099 4.644 4.740 0.005 0.000 0.186 174 N C 1.106 176.590 175.510 -0.043 0.000 1.015 174 N CA 0.782 53.829 53.050 -0.004 0.000 0.862 174 N CB 0.025 38.577 38.487 0.108 0.000 0.986 174 N HN 0.071 nan 8.380 nan 0.000 0.429 175 G N 0.549 109.164 108.800 -0.307 0.000 4.644 175 G HA2 0.076 4.039 3.960 0.005 0.000 0.307 175 G HA3 0.076 4.039 3.960 0.005 0.000 0.307 175 G C 0.698 175.393 174.900 -0.340 0.000 1.331 175 G CA -0.445 44.374 45.100 -0.469 0.000 1.059 175 G HN 0.090 nan 8.290 nan 0.000 0.590 176 K N 0.478 120.788 120.400 -0.150 0.000 2.057 176 K HA -0.126 4.198 4.320 0.005 0.000 0.207 176 K C 1.961 178.540 176.600 -0.035 0.000 1.049 176 K CA 1.569 57.816 56.287 -0.066 0.000 0.931 176 K CB -0.023 32.476 32.500 -0.003 0.000 0.714 176 K HN 0.390 nan 8.250 nan 0.000 0.440 177 E N -0.459 119.729 120.200 -0.021 0.000 2.160 177 E HA -0.184 4.170 4.350 0.005 0.000 0.195 177 E C 1.274 177.871 176.600 -0.005 0.000 0.991 177 E CA 1.828 58.231 56.400 0.005 0.000 0.810 177 E CB 0.127 29.839 29.700 0.019 0.000 0.742 177 E HN 0.609 nan 8.360 nan 0.000 0.466 178 T N -2.357 112.175 114.554 -0.038 0.000 3.026 178 T HA 0.139 4.492 4.350 0.005 0.000 0.245 178 T C 1.944 176.594 174.700 -0.083 0.000 1.004 178 T CA -0.186 61.875 62.100 -0.065 0.000 1.069 178 T CB -0.237 68.624 68.868 -0.012 0.000 1.005 178 T HN 0.062 nan 8.240 nan 0.000 0.472 179 L N 0.615 121.770 121.223 -0.115 0.000 2.240 179 L HA 0.187 4.530 4.340 0.005 0.000 0.211 179 L C 2.275 179.212 176.870 0.112 0.000 1.106 179 L CA 0.968 55.778 54.840 -0.050 0.000 0.793 179 L CB -0.372 41.483 42.059 -0.339 0.000 0.927 179 L HN 0.320 nan 8.230 nan 0.000 0.446 180 Q N 0.411 120.263 119.800 0.086 0.000 2.198 180 Q HA 0.106 4.450 4.340 0.005 0.000 0.209 180 Q C 0.163 176.284 176.000 0.203 0.000 0.848 180 Q CA -0.238 55.677 55.803 0.187 0.000 0.974 180 Q CB 0.520 29.349 28.738 0.151 0.000 1.115 180 Q HN 0.441 nan 8.270 nan 0.000 0.494 181 R N 0.782 121.402 120.500 0.200 0.000 2.459 181 R HA 0.364 4.707 4.340 0.005 0.000 0.281 181 R C -0.496 175.994 176.300 0.316 0.000 1.050 181 R CA -0.132 56.086 56.100 0.197 0.000 1.055 181 R CB 0.687 31.058 30.300 0.118 0.000 1.045 181 R HN -0.167 nan 8.270 nan 0.000 0.495 182 T N -0.288 114.425 114.554 0.265 0.000 2.892 182 T HA 0.228 4.581 4.350 0.005 0.000 0.311 182 T C -1.085 173.790 174.700 0.293 0.000 1.033 182 T CA -1.070 61.216 62.100 0.311 0.000 0.991 182 T CB 1.082 70.085 68.868 0.224 0.000 0.981 182 T HN 0.525 nan 8.240 nan 0.000 0.457 183 D N 3.330 123.948 120.400 0.364 0.000 2.411 183 D HA 0.480 5.123 4.640 0.005 0.000 0.225 183 D C 0.643 177.081 176.300 0.229 0.000 1.156 183 D CA -0.152 54.008 54.000 0.267 0.000 0.874 183 D CB 1.069 42.019 40.800 0.249 0.000 1.034 183 D HN 0.893 nan 8.370 nan 0.000 0.502 184 A N 4.481 127.401 122.820 0.167 0.000 2.531 184 A HA 0.282 4.605 4.320 0.005 0.000 0.236 184 A C -1.978 175.624 177.584 0.030 0.000 1.062 184 A CA -0.794 51.291 52.037 0.079 0.000 0.760 184 A CB -0.191 18.867 19.000 0.098 0.000 0.995 184 A HN 0.313 nan 8.150 nan 0.000 0.501 185 P HA 0.138 nan 4.420 nan 0.000 0.271 185 P C -0.902 176.462 177.300 0.107 0.000 1.216 185 P CA -0.137 63.005 63.100 0.070 0.000 0.776 185 P CB 0.543 32.173 31.700 -0.116 0.000 0.881 186 K N 2.226 122.728 120.400 0.171 0.000 2.316 186 K HA 0.283 4.606 4.320 0.005 0.000 0.289 186 K C 0.554 177.278 176.600 0.206 0.000 1.070 186 K CA -0.015 56.367 56.287 0.157 0.000 0.928 186 K CB 0.136 32.724 32.500 0.148 0.000 1.039 186 K HN 0.502 nan 8.250 nan 0.000 0.480 187 T N 0.790 115.447 114.554 0.171 0.000 2.855 187 T HA 0.559 4.912 4.350 0.005 0.000 0.281 187 T C -0.130 174.716 174.700 0.242 0.000 1.007 187 T CA -0.748 61.461 62.100 0.182 0.000 1.009 187 T CB 1.568 70.488 68.868 0.088 0.000 0.983 187 T HN 0.754 nan 8.240 nan 0.000 0.455 188 H N 1.571 120.759 119.070 0.198 0.000 2.933 188 H HA 0.640 5.199 4.556 0.005 0.000 0.310 188 H C -1.968 173.548 175.328 0.314 0.000 1.351 188 H CA -1.363 54.796 56.048 0.184 0.000 1.137 188 H CB 1.824 31.652 29.762 0.111 0.000 1.853 188 H HN 0.718 nan 8.280 nan 0.000 0.539 189 M N 2.098 121.921 119.600 0.371 0.000 2.393 189 M HA 0.334 4.817 4.480 0.005 0.000 0.299 189 M C -1.133 175.532 176.300 0.607 0.000 1.103 189 M CA -0.524 55.047 55.300 0.452 0.000 0.910 189 M CB 2.328 35.259 32.600 0.552 0.000 1.659 189 M HN 0.888 nan 8.290 nan 0.000 0.445 190 T N -0.519 114.293 114.554 0.430 0.000 2.912 190 T HA 0.529 4.882 4.350 0.005 0.000 0.288 190 T C -1.020 173.570 174.700 -0.184 0.000 1.030 190 T CA -0.638 61.589 62.100 0.212 0.000 1.020 190 T CB 1.598 70.601 68.868 0.226 0.000 1.056 190 T HN 0.738 nan 8.240 nan 0.000 0.480 191 H N 1.344 120.016 119.070 -0.663 0.000 2.924 191 H HA 0.381 4.940 4.556 0.005 0.000 0.333 191 H C -1.574 173.279 175.328 -0.791 0.000 0.979 191 H CA -0.435 55.095 56.048 -0.863 0.000 1.326 191 H CB 1.067 29.959 29.762 -1.450 0.000 1.600 191 H HN 0.926 nan 8.280 nan 0.000 0.520 192 H N 2.339 121.135 119.070 -0.456 0.000 2.782 192 H HA 0.470 5.029 4.556 0.005 0.000 0.347 192 H C -0.485 174.653 175.328 -0.318 0.000 1.038 192 H CA -0.615 55.287 56.048 -0.243 0.000 1.255 192 H CB 1.811 31.480 29.762 -0.155 0.000 1.623 192 H HN 0.732 nan 8.280 nan 0.000 0.525 193 A N 2.535 125.326 122.820 -0.049 0.000 2.444 193 A HA 0.224 4.547 4.320 0.005 0.000 0.273 193 A C 1.443 178.989 177.584 -0.063 0.000 1.136 193 A CA -0.116 51.875 52.037 -0.076 0.000 0.799 193 A CB -0.242 18.752 19.000 -0.010 0.000 1.081 193 A HN 0.752 nan 8.150 nan 0.000 0.509 194 V N 1.363 121.223 119.914 -0.091 0.000 2.788 194 V HA 0.177 4.300 4.120 0.005 0.000 0.251 194 V C 0.829 176.897 176.094 -0.043 0.000 1.068 194 V CA 1.674 63.934 62.300 -0.068 0.000 1.090 194 V CB -1.375 30.401 31.823 -0.080 0.000 0.710 194 V HN 1.276 nan 8.190 nan 0.000 0.467 195 S N -0.867 114.809 115.700 -0.040 0.000 3.003 195 S HA 0.340 4.814 4.470 0.005 0.000 0.313 195 S C 0.442 175.011 174.600 -0.052 0.000 1.230 195 S CA 0.326 58.512 58.200 -0.022 0.000 0.977 195 S CB 1.016 64.228 63.200 0.020 0.000 1.340 195 S HN 0.231 nan 8.310 nan 0.000 0.608 196 D N -0.491 119.856 120.400 -0.088 0.000 2.213 196 D HA 0.042 4.685 4.640 0.005 0.000 0.205 196 D C 1.191 177.280 176.300 -0.351 0.000 0.961 196 D CA 1.262 55.107 54.000 -0.258 0.000 0.853 196 D CB -0.149 40.406 40.800 -0.410 0.000 0.967 196 D HN 0.613 nan 8.370 nan 0.000 0.496 197 H N -0.753 118.305 119.070 -0.020 0.000 2.652 197 H HA 0.382 4.941 4.556 0.005 0.000 0.274 197 H C 0.028 175.335 175.328 -0.035 0.000 1.021 197 H CA 0.143 56.180 56.048 -0.019 0.000 1.187 197 H CB 1.103 30.855 29.762 -0.016 0.000 1.505 197 H HN 0.223 nan 8.280 nan 0.000 0.530 198 E N 0.358 120.577 120.200 0.031 0.000 2.429 198 E HA 0.731 5.084 4.350 0.005 0.000 0.276 198 E C -1.180 175.351 176.600 -0.115 0.000 0.953 198 E CA -0.968 55.408 56.400 -0.041 0.000 0.787 198 E CB 3.146 32.821 29.700 -0.042 0.000 1.307 198 E HN 0.183 nan 8.360 nan 0.000 0.458 199 A N 0.693 123.384 122.820 -0.215 0.000 2.594 199 A HA 0.601 4.924 4.320 0.005 0.000 0.295 199 A C -1.049 176.250 177.584 -0.474 0.000 1.071 199 A CA -0.682 51.129 52.037 -0.378 0.000 0.685 199 A CB 1.884 20.547 19.000 -0.561 0.000 1.285 199 A HN 0.386 nan 8.150 nan 0.000 0.405 200 T N 2.309 116.573 114.554 -0.482 0.000 2.743 200 T HA 0.495 4.848 4.350 0.005 0.000 0.293 200 T C -0.295 174.078 174.700 -0.545 0.000 0.945 200 T CA 0.110 61.954 62.100 -0.427 0.000 1.030 200 T CB -0.002 68.712 68.868 -0.257 0.000 0.912 200 T HN 0.406 nan 8.240 nan 0.000 0.483 201 L N 4.180 125.071 121.223 -0.554 0.000 2.265 201 L HA 0.530 4.873 4.340 0.005 0.000 0.289 201 L C 0.444 177.186 176.870 -0.213 0.000 1.033 201 L CA -0.629 53.941 54.840 -0.450 0.000 0.814 201 L CB 1.117 42.816 42.059 -0.601 0.000 1.203 201 L HN 0.426 nan 8.230 nan 0.000 0.423 202 R N 3.197 123.696 120.500 -0.002 0.000 2.393 202 R HA 0.390 4.733 4.340 0.005 0.000 0.315 202 R C -1.241 175.199 176.300 0.233 0.000 0.952 202 R CA -0.454 55.684 56.100 0.063 0.000 0.842 202 R CB 1.602 31.761 30.300 -0.235 0.000 1.163 202 R HN 0.645 nan 8.270 nan 0.000 0.450 203 c N 6.485 125.271 118.600 0.311 0.000 2.285 203 c HA 0.518 5.091 4.570 0.005 0.000 0.335 203 c C -0.933 173.155 174.090 -0.003 0.000 1.267 203 c CA -0.590 55.826 56.329 0.144 0.000 1.762 203 c CB -0.557 41.891 42.510 -0.104 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.196 125.456 121.300 -0.068 0.000 2.520 204 W HA 0.612 5.275 4.660 0.005 0.000 0.323 204 W C -0.032 176.512 176.519 0.042 0.000 1.062 204 W CA -0.372 56.956 57.345 -0.028 0.000 1.215 204 W CB 1.417 30.676 29.460 -0.335 0.000 1.340 204 W HN 0.884 nan 8.180 nan 0.000 0.516 205 A N 4.690 127.748 122.820 0.397 0.000 2.335 205 A HA 0.868 5.191 4.320 0.005 0.000 0.304 205 A C -1.375 176.576 177.584 0.611 0.000 1.118 205 A CA -0.563 51.693 52.037 0.365 0.000 0.757 205 A CB 0.553 19.624 19.000 0.117 0.000 1.188 205 A HN 0.682 nan 8.150 nan 0.000 0.460 206 L N 1.072 122.604 121.223 0.515 0.000 2.350 206 L HA 0.552 4.895 4.340 0.005 0.000 0.260 206 L C 0.642 177.681 176.870 0.282 0.000 1.015 206 L CA -0.905 54.169 54.840 0.391 0.000 0.821 206 L CB 2.082 44.322 42.059 0.301 0.000 1.370 206 L HN 0.831 nan 8.230 nan 0.000 0.416 207 S N 0.838 116.592 115.700 0.090 0.000 3.641 207 S HA -0.210 4.263 4.470 0.005 0.000 0.346 207 S C -0.324 174.338 174.600 0.104 0.000 1.074 207 S CA 0.937 59.162 58.200 0.041 0.000 1.026 207 S CB -1.755 61.488 63.200 0.071 0.000 0.908 207 S HN 0.543 nan 8.310 nan 0.000 0.479 208 F N -0.905 119.119 119.950 0.124 0.000 2.440 208 F HA 0.868 5.398 4.527 0.005 0.000 0.328 208 F C -0.456 175.559 175.800 0.358 0.000 1.070 208 F CA -1.565 56.480 58.000 0.076 0.000 1.011 208 F CB 0.756 39.602 39.000 -0.257 0.000 1.226 208 F HN 0.065 nan 8.300 nan 0.000 0.491 209 Y N 2.261 122.848 120.300 0.479 0.000 2.436 209 Y HA 0.506 5.059 4.550 0.005 0.000 0.327 209 Y C -2.973 173.259 175.900 0.554 0.000 1.138 209 Y CA -2.387 56.023 58.100 0.517 0.000 1.042 209 Y CB 2.291 40.943 38.460 0.320 0.000 1.302 209 Y HN 0.452 nan 8.280 nan 0.000 0.439 210 P HA 0.281 nan 4.420 nan 0.000 0.293 210 P C -0.163 177.193 177.300 0.093 0.000 1.298 210 P CA 0.522 63.301 63.100 -0.535 0.000 0.757 210 P CB 0.734 32.137 31.700 -0.495 0.000 1.262 211 A N -1.181 121.474 122.820 -0.275 0.000 2.014 211 A HA -0.071 4.252 4.320 0.005 0.000 0.218 211 A C 1.038 178.627 177.584 0.007 0.000 1.163 211 A CA 0.971 52.759 52.037 -0.415 0.000 0.652 211 A CB -1.141 17.050 19.000 -1.349 0.000 0.808 211 A HN 0.549 nan 8.150 nan 0.000 0.449 212 E N 0.100 120.239 120.200 -0.102 0.000 2.480 212 E HA 0.382 4.736 4.350 0.005 0.000 0.258 212 E C -0.547 176.010 176.600 -0.072 0.000 0.984 212 E CA 0.472 56.808 56.400 -0.107 0.000 0.930 212 E CB -0.042 29.559 29.700 -0.165 0.000 0.936 212 E HN 0.417 nan 8.360 nan 0.000 0.466 213 I N 2.843 123.366 120.570 -0.077 0.000 2.947 213 I HA 0.317 4.490 4.170 0.005 0.000 0.301 213 I C -1.370 174.680 176.117 -0.111 0.000 1.453 213 I CA -0.409 60.823 61.300 -0.113 0.000 0.984 213 I CB 2.258 40.077 38.000 -0.301 0.000 1.333 213 I HN 0.456 nan 8.210 nan 0.000 0.475 214 T N 6.473 120.963 114.554 -0.107 0.000 2.812 214 T HA 0.591 4.944 4.350 0.005 0.000 0.282 214 T C -0.835 173.812 174.700 -0.088 0.000 0.990 214 T CA -0.426 61.624 62.100 -0.084 0.000 0.960 214 T CB 1.179 70.008 68.868 -0.066 0.000 0.948 214 T HN 0.270 nan 8.240 nan 0.000 0.438 215 L N 4.081 125.256 121.223 -0.080 0.000 2.372 215 L HA 0.658 5.001 4.340 0.005 0.000 0.274 215 L C 0.084 176.918 176.870 -0.060 0.000 0.988 215 L CA -0.734 54.051 54.840 -0.091 0.000 0.833 215 L CB 1.919 43.921 42.059 -0.095 0.000 1.236 215 L HN 0.801 nan 8.230 nan 0.000 0.410 216 T N -1.985 112.529 114.554 -0.067 0.000 2.903 216 T HA 0.565 4.918 4.350 0.005 0.000 0.299 216 T C -1.241 173.450 174.700 -0.014 0.000 1.093 216 T CA -0.703 61.406 62.100 0.015 0.000 1.002 216 T CB 1.654 70.551 68.868 0.048 0.000 1.127 216 T HN 0.360 nan 8.240 nan 0.000 0.488 217 W N 0.854 122.240 121.300 0.145 0.000 2.551 217 W HA 0.624 5.287 4.660 0.005 0.000 0.330 217 W C 0.147 176.787 176.519 0.201 0.000 1.063 217 W CA -0.543 56.916 57.345 0.190 0.000 1.222 217 W CB 1.904 31.474 29.460 0.182 0.000 1.349 217 W HN 0.653 nan 8.180 nan 0.000 0.536 218 Q N 2.495 122.621 119.800 0.544 0.000 2.372 218 Q HA 0.424 4.767 4.340 0.005 0.000 0.273 218 Q C -0.749 175.366 176.000 0.192 0.000 1.078 218 Q CA -1.257 54.738 55.803 0.321 0.000 0.806 218 Q CB 2.969 31.886 28.738 0.298 0.000 1.332 218 Q HN 0.335 nan 8.270 nan 0.000 0.435 219 R N 2.354 122.837 120.500 -0.029 0.000 2.337 219 R HA 0.153 4.496 4.340 0.005 0.000 0.319 219 R C -1.094 175.117 176.300 -0.148 0.000 0.954 219 R CA -0.099 55.808 56.100 -0.321 0.000 0.840 219 R CB 0.471 30.452 30.300 -0.531 0.000 1.164 219 R HN 0.686 nan 8.270 nan 0.000 0.472 220 D N 3.698 124.038 120.400 -0.099 0.000 2.751 220 D HA -0.188 4.455 4.640 0.005 0.000 0.233 220 D C 0.809 177.109 176.300 -0.000 0.000 1.149 220 D CA 1.956 55.936 54.000 -0.034 0.000 0.682 220 D CB -1.074 39.697 40.800 -0.048 0.000 1.068 220 D HN 1.068 nan 8.370 nan 0.000 0.429 221 G N -0.711 108.111 108.800 0.036 0.000 2.179 221 G HA2 -0.348 3.615 3.960 0.005 0.000 0.260 221 G HA3 -0.348 3.615 3.960 0.005 0.000 0.260 221 G C 0.052 174.962 174.900 0.017 0.000 0.977 221 G CA 0.417 45.541 45.100 0.041 0.000 0.641 221 G HN 0.494 nan 8.290 nan 0.000 0.533 222 E N 1.143 121.351 120.200 0.012 0.000 2.156 222 E HA 0.407 4.760 4.350 0.005 0.000 0.279 222 E C -0.693 175.929 176.600 0.036 0.000 0.965 222 E CA -0.869 55.537 56.400 0.009 0.000 0.789 222 E CB 0.834 30.531 29.700 -0.005 0.000 1.098 222 E HN 0.240 nan 8.360 nan 0.000 0.397 223 D N 2.327 122.747 120.400 0.034 0.000 2.449 223 D HA -0.039 4.604 4.640 0.005 0.000 0.236 223 D C 0.373 176.723 176.300 0.083 0.000 1.149 223 D CA 0.615 54.653 54.000 0.063 0.000 0.878 223 D CB 0.633 41.452 40.800 0.033 0.000 1.198 223 D HN 0.266 nan 8.370 nan 0.000 0.446 224 Q N 1.165 121.046 119.800 0.134 0.000 2.141 224 Q HA 0.083 4.426 4.340 0.005 0.000 0.248 224 Q C 1.076 177.147 176.000 0.119 0.000 0.834 224 Q CA -0.070 55.816 55.803 0.137 0.000 1.096 224 Q CB 0.457 29.323 28.738 0.214 0.000 1.189 224 Q HN 0.446 nan 8.270 nan 0.000 0.471 225 T N 2.178 116.786 114.554 0.090 0.000 2.624 225 T HA -0.281 4.072 4.350 0.005 0.000 0.266 225 T C 1.652 176.385 174.700 0.054 0.000 1.050 225 T CA 2.331 64.471 62.100 0.067 0.000 1.163 225 T CB -0.029 68.862 68.868 0.039 0.000 0.861 225 T HN 0.574 nan 8.240 nan 0.000 0.443 226 Q N 0.187 120.013 119.800 0.043 0.000 2.451 226 Q HA 0.049 4.392 4.340 0.005 0.000 0.206 226 Q C 0.659 176.678 176.000 0.031 0.000 0.947 226 Q CA 0.793 56.613 55.803 0.029 0.000 0.937 226 Q CB 0.221 28.971 28.738 0.020 0.000 1.025 226 Q HN 0.399 nan 8.270 nan 0.000 0.511 227 D N 1.875 122.302 120.400 0.046 0.000 2.431 227 D HA 0.048 4.691 4.640 0.005 0.000 0.213 227 D C -0.082 176.237 176.300 0.032 0.000 1.130 227 D CA 0.452 54.474 54.000 0.037 0.000 0.834 227 D CB 1.013 41.841 40.800 0.047 0.000 0.985 227 D HN 0.326 nan 8.370 nan 0.000 0.504 228 T N -1.742 112.849 114.554 0.062 0.000 2.855 228 T HA 0.427 4.780 4.350 0.005 0.000 0.281 228 T C -0.183 174.560 174.700 0.073 0.000 1.007 228 T CA -0.850 61.299 62.100 0.083 0.000 1.009 228 T CB 2.757 71.748 68.868 0.205 0.000 0.983 228 T HN -0.159 nan 8.240 nan 0.000 0.455 229 E N 2.785 123.037 120.200 0.087 0.000 2.130 229 E HA 0.401 4.754 4.350 0.005 0.000 0.284 229 E C -1.064 175.529 176.600 -0.012 0.000 1.018 229 E CA -0.651 55.783 56.400 0.057 0.000 0.817 229 E CB 0.558 30.331 29.700 0.122 0.000 1.078 229 E HN 0.605 nan 8.360 nan 0.000 0.396 230 L N 6.382 127.541 121.223 -0.108 0.000 2.280 230 L HA 0.322 4.665 4.340 0.005 0.000 0.287 230 L C -0.183 176.473 176.870 -0.356 0.000 1.023 230 L CA -1.023 53.692 54.840 -0.209 0.000 0.819 230 L CB 1.510 43.504 42.059 -0.108 0.000 1.212 230 L HN 0.496 nan 8.230 nan 0.000 0.420 231 V N 0.925 120.450 119.914 -0.647 0.000 2.834 231 V HA 0.353 4.476 4.120 0.005 0.000 0.301 231 V C 0.209 176.093 176.094 -0.350 0.000 1.066 231 V CA -0.779 61.160 62.300 -0.602 0.000 1.052 231 V CB 1.449 32.675 31.823 -0.995 0.000 1.021 231 V HN 0.841 nan 8.190 nan 0.000 0.480 232 E N 1.739 121.803 120.200 -0.227 0.000 2.392 232 E HA 0.144 4.497 4.350 0.005 0.000 0.264 232 E C -0.103 176.443 176.600 -0.089 0.000 1.024 232 E CA -0.342 55.979 56.400 -0.132 0.000 0.903 232 E CB 0.622 30.266 29.700 -0.093 0.000 0.963 232 E HN 0.903 nan 8.360 nan 0.000 0.432 233 T N 5.278 119.809 114.554 -0.038 0.000 2.871 233 T HA 0.018 4.371 4.350 0.005 0.000 0.296 233 T C 0.032 174.783 174.700 0.085 0.000 0.998 233 T CA 0.373 62.507 62.100 0.056 0.000 1.162 233 T CB -0.043 68.857 68.868 0.053 0.000 0.947 233 T HN 0.430 nan 8.240 nan 0.000 0.536 234 R N 3.412 124.012 120.500 0.166 0.000 2.686 234 R HA 0.586 4.929 4.340 0.005 0.000 0.286 234 R C -3.264 173.203 176.300 0.277 0.000 0.969 234 R CA -2.538 53.671 56.100 0.183 0.000 0.898 234 R CB 1.472 31.839 30.300 0.111 0.000 1.183 234 R HN 0.245 nan 8.270 nan 0.000 0.456 235 P HA 0.091 nan 4.420 nan 0.000 0.276 235 P C -0.064 177.202 177.300 -0.057 0.000 1.230 235 P CA -0.187 62.920 63.100 0.013 0.000 0.776 235 P CB 1.640 33.356 31.700 0.027 0.000 0.888 236 A N 3.085 125.806 122.820 -0.164 0.000 2.119 236 A HA 0.304 4.627 4.320 0.005 0.000 0.216 236 A C 1.681 179.213 177.584 -0.087 0.000 1.152 236 A CA 1.278 53.262 52.037 -0.088 0.000 0.708 236 A CB -1.187 17.752 19.000 -0.101 0.000 0.805 236 A HN 0.689 nan 8.150 nan 0.000 0.460 237 G N 0.076 108.797 108.800 -0.132 0.000 2.213 237 G HA2 -0.278 3.685 3.960 0.005 0.000 0.236 237 G HA3 -0.278 3.685 3.960 0.005 0.000 0.236 237 G C 0.434 175.270 174.900 -0.107 0.000 0.991 237 G CA 0.805 45.848 45.100 -0.096 0.000 0.629 237 G HN 0.799 nan 8.290 nan 0.000 0.517 238 D N -0.048 120.271 120.400 -0.134 0.000 2.395 238 D HA 0.434 5.077 4.640 0.005 0.000 0.213 238 D C 1.718 177.927 176.300 -0.152 0.000 1.110 238 D CA 0.726 54.656 54.000 -0.116 0.000 0.835 238 D CB -0.227 40.519 40.800 -0.091 0.000 0.965 238 D HN 1.602 nan 8.370 nan 0.000 0.505 239 G N 0.039 108.703 108.800 -0.227 0.000 2.218 239 G HA2 -0.239 3.724 3.960 0.005 0.000 0.216 239 G HA3 -0.239 3.724 3.960 0.005 0.000 0.216 239 G C 0.539 175.212 174.900 -0.379 0.000 0.994 239 G CA 0.313 45.257 45.100 -0.259 0.000 0.637 239 G HN 0.776 nan 8.290 nan 0.000 0.505 240 T N -1.391 112.925 114.554 -0.397 0.000 2.910 240 T HA 0.822 5.175 4.350 0.005 0.000 0.279 240 T C -0.133 174.096 174.700 -0.786 0.000 0.989 240 T CA -0.651 61.222 62.100 -0.378 0.000 0.968 240 T CB 2.040 70.803 68.868 -0.175 0.000 1.135 240 T HN 0.466 nan 8.240 nan 0.000 0.562 241 F N -0.608 119.077 119.950 -0.441 0.000 2.620 241 F HA 0.630 5.160 4.527 0.005 0.000 0.320 241 F C 0.243 175.557 175.800 -0.810 0.000 1.069 241 F CA -1.013 56.636 58.000 -0.585 0.000 0.953 241 F CB 2.419 41.081 39.000 -0.563 0.000 1.322 241 F HN 0.593 nan 8.300 nan 0.000 0.479 242 Q N 0.699 120.467 119.800 -0.053 0.000 2.484 242 Q HA 0.701 5.044 4.340 0.005 0.000 0.285 242 Q C -1.517 174.719 176.000 0.394 0.000 1.097 242 Q CA -1.364 54.586 55.803 0.245 0.000 0.802 242 Q CB 3.799 32.716 28.738 0.299 0.000 1.444 242 Q HN 0.529 nan 8.270 nan 0.000 0.429 243 K N 1.068 121.718 120.400 0.416 0.000 2.653 243 K HA 0.342 4.665 4.320 0.005 0.000 0.274 243 K C -2.161 174.487 176.600 0.080 0.000 0.974 243 K CA -0.546 55.831 56.287 0.151 0.000 0.868 243 K CB 1.547 34.153 32.500 0.176 0.000 1.408 243 K HN 0.766 nan 8.250 nan 0.000 0.397 244 W N 1.245 122.426 121.300 -0.199 0.000 3.107 244 W HA 0.803 5.467 4.660 0.005 0.000 0.331 244 W C -1.914 174.483 176.519 -0.205 0.000 1.204 244 W CA -1.034 56.086 57.345 -0.376 0.000 1.184 244 W CB 1.414 30.266 29.460 -1.014 0.000 1.421 244 W HN 0.667 nan 8.180 nan 0.000 0.544 245 A N 1.859 124.857 122.820 0.297 0.000 2.319 245 A HA 0.824 5.147 4.320 0.005 0.000 0.310 245 A C -0.977 177.012 177.584 0.676 0.000 1.152 245 A CA -0.537 51.733 52.037 0.389 0.000 0.783 245 A CB 1.028 20.189 19.000 0.270 0.000 1.184 245 A HN 1.116 nan 8.150 nan 0.000 0.474 246 A N 1.426 124.565 122.820 0.532 0.000 2.337 246 A HA 0.846 5.170 4.320 0.005 0.000 0.331 246 A C -0.748 176.767 177.584 -0.115 0.000 1.137 246 A CA -0.645 51.514 52.037 0.202 0.000 0.807 246 A CB 1.559 20.642 19.000 0.139 0.000 1.250 246 A HN 2.029 nan 8.150 nan 0.000 0.468 247 V N 2.300 121.913 119.914 -0.503 0.000 2.808 247 V HA 0.549 4.672 4.120 0.005 0.000 0.308 247 V C -1.034 174.731 176.094 -0.548 0.000 1.099 247 V CA -0.513 61.442 62.300 -0.575 0.000 0.920 247 V CB 2.148 33.406 31.823 -0.942 0.000 1.014 247 V HN 0.783 nan 8.190 nan 0.000 0.425 248 V N 7.192 126.888 119.914 -0.364 0.000 2.408 248 V HA 0.376 4.499 4.120 0.005 0.000 0.267 248 V C 0.028 175.902 176.094 -0.366 0.000 1.047 248 V CA -0.179 61.930 62.300 -0.318 0.000 0.937 248 V CB 1.173 32.890 31.823 -0.177 0.000 0.999 248 V HN 0.635 nan 8.190 nan 0.000 0.472 249 V N 8.109 127.755 119.914 -0.447 0.000 2.435 249 V HA 0.378 4.501 4.120 0.005 0.000 0.290 249 V C -2.311 173.680 176.094 -0.172 0.000 1.030 249 V CA -2.205 59.848 62.300 -0.411 0.000 0.881 249 V CB 1.925 33.373 31.823 -0.625 0.000 0.983 249 V HN 0.700 nan 8.190 nan 0.000 0.445 250 P HA 0.139 nan 4.420 nan 0.000 0.271 250 P C -0.105 177.210 177.300 0.025 0.000 1.220 250 P CA 0.014 63.121 63.100 0.012 0.000 0.768 250 P CB 0.396 32.126 31.700 0.051 0.000 0.848 251 S N 2.864 118.580 115.700 0.027 0.000 2.737 251 S HA 0.255 4.728 4.470 0.005 0.000 0.315 251 S C 1.539 176.170 174.600 0.051 0.000 1.236 251 S CA 1.346 59.566 58.200 0.033 0.000 1.093 251 S CB -1.035 62.176 63.200 0.018 0.000 0.832 251 S HN 0.892 nan 8.310 nan 0.000 0.507 252 G N 3.330 112.167 108.800 0.061 0.000 2.192 252 G HA2 -0.178 3.786 3.960 0.005 0.000 0.193 252 G HA3 -0.178 3.786 3.960 0.005 0.000 0.193 252 G C 0.263 175.220 174.900 0.095 0.000 0.999 252 G CA -0.127 45.015 45.100 0.070 0.000 0.659 252 G HN 0.633 nan 8.290 nan 0.000 0.503 253 Q N -0.429 119.442 119.800 0.119 0.000 2.179 253 Q HA 0.303 4.646 4.340 0.005 0.000 0.213 253 Q C 1.599 177.762 176.000 0.272 0.000 0.833 253 Q CA -0.001 55.910 55.803 0.181 0.000 0.990 253 Q CB 0.459 29.329 28.738 0.220 0.000 1.132 253 Q HN 0.463 nan 8.270 nan 0.000 0.493 254 E N 1.721 122.042 120.200 0.202 0.000 2.097 254 E HA -0.261 4.092 4.350 0.005 0.000 0.196 254 E C 2.048 178.849 176.600 0.335 0.000 1.000 254 E CA 1.626 58.169 56.400 0.238 0.000 0.804 254 E CB 0.050 29.885 29.700 0.224 0.000 0.740 254 E HN 0.356 nan 8.360 nan 0.000 0.454 255 Q N 0.790 120.744 119.800 0.257 0.000 2.291 255 Q HA -0.151 4.192 4.340 0.005 0.000 0.206 255 Q C 1.613 177.730 176.000 0.195 0.000 0.976 255 Q CA 1.302 57.233 55.803 0.213 0.000 0.875 255 Q CB -0.279 28.544 28.738 0.143 0.000 0.927 255 Q HN 0.299 nan 8.270 nan 0.000 0.450 256 R N -0.605 120.008 120.500 0.187 0.000 2.189 256 R HA 0.040 4.383 4.340 0.005 0.000 0.218 256 R C 0.108 176.414 176.300 0.011 0.000 1.074 256 R CA 0.431 56.560 56.100 0.048 0.000 0.991 256 R CB -0.031 30.225 30.300 -0.073 0.000 0.883 256 R HN 0.225 nan 8.270 nan 0.000 0.457 257 Y N 0.638 121.045 120.300 0.178 0.000 2.334 257 Y HA 0.178 4.731 4.550 0.005 0.000 0.328 257 Y C 0.570 176.707 175.900 0.396 0.000 1.130 257 Y CA -0.452 57.822 58.100 0.291 0.000 1.163 257 Y CB 1.693 40.275 38.460 0.205 0.000 1.207 257 Y HN -0.108 nan 8.280 nan 0.000 0.471 258 T N -0.605 114.266 114.554 0.528 0.000 2.881 258 T HA 0.413 4.766 4.350 0.005 0.000 0.290 258 T C -0.990 173.588 174.700 -0.203 0.000 1.000 258 T CA -0.865 61.321 62.100 0.144 0.000 0.978 258 T CB 0.820 69.660 68.868 -0.046 0.000 0.997 258 T HN 0.782 nan 8.240 nan 0.000 0.443 259 c N 4.781 122.952 118.600 -0.714 0.000 2.330 259 c HA 0.585 5.158 4.570 0.005 0.000 0.344 259 c C -0.286 173.365 174.090 -0.732 0.000 1.273 259 c CA -0.314 55.378 56.329 -1.062 0.000 1.879 259 c CB -0.836 40.885 42.510 -1.314 0.000 2.376 259 c HN 0.987 nan 8.230 nan 0.000 0.534 260 H N 4.337 123.218 119.070 -0.315 0.000 2.505 260 H HA 0.517 5.076 4.556 0.005 0.000 0.338 260 H C -0.820 174.411 175.328 -0.163 0.000 1.057 260 H CA -0.316 55.628 56.048 -0.173 0.000 1.202 260 H CB 1.796 31.494 29.762 -0.107 0.000 1.466 260 H HN 0.513 nan 8.280 nan 0.000 0.499 261 V N 4.183 124.078 119.914 -0.031 0.000 2.448 261 V HA 0.238 4.361 4.120 0.005 0.000 0.295 261 V C -0.284 175.795 176.094 -0.025 0.000 1.025 261 V CA -0.777 61.487 62.300 -0.059 0.000 0.859 261 V CB 1.851 33.625 31.823 -0.082 0.000 0.988 261 V HN 0.716 nan 8.190 nan 0.000 0.431 262 Q N 3.456 123.235 119.800 -0.035 0.000 2.330 262 Q HA 0.700 5.043 4.340 0.005 0.000 0.269 262 Q C -1.194 174.805 176.000 -0.000 0.000 1.022 262 Q CA -0.666 55.126 55.803 -0.019 0.000 0.796 262 Q CB 2.767 31.484 28.738 -0.035 0.000 1.271 262 Q HN 0.895 nan 8.270 nan 0.000 0.450 263 H N -0.106 118.907 119.070 -0.096 0.000 3.079 263 H HA 0.057 4.616 4.556 0.005 0.000 0.356 263 H C 0.230 175.530 175.328 -0.046 0.000 1.221 263 H CA -0.365 55.621 56.048 -0.103 0.000 1.185 263 H CB 1.748 31.419 29.762 -0.152 0.000 1.882 263 H HN 0.753 nan 8.280 nan 0.000 0.543 264 E N 2.406 122.287 120.200 -0.532 0.000 2.147 264 E HA -0.173 4.180 4.350 0.005 0.000 0.199 264 E C 1.477 178.085 176.600 0.014 0.000 1.005 264 E CA 1.807 58.055 56.400 -0.253 0.000 0.810 264 E CB -0.398 29.101 29.700 -0.335 0.000 0.736 264 E HN 0.797 nan 8.360 nan 0.000 0.460 265 G N 0.235 109.210 108.800 0.293 0.000 2.848 265 G HA2 0.049 4.012 3.960 0.005 0.000 0.208 265 G HA3 0.049 4.012 3.960 0.005 0.000 0.208 265 G C 0.428 175.436 174.900 0.180 0.000 1.152 265 G CA -0.173 45.097 45.100 0.284 0.000 0.789 265 G HN 0.088 nan 8.290 nan 0.000 0.531 266 L N 0.619 121.934 121.223 0.153 0.000 2.272 266 L HA 0.296 4.639 4.340 0.005 0.000 0.289 266 L C -1.274 175.627 176.870 0.053 0.000 1.032 266 L CA -1.893 52.999 54.840 0.088 0.000 0.810 266 L CB 2.175 44.279 42.059 0.075 0.000 1.205 266 L HN -0.089 nan 8.230 nan 0.000 0.422 267 P HA -0.143 nan 4.420 nan 0.000 0.214 267 P C -0.446 176.865 177.300 0.020 0.000 1.163 267 P CA 1.379 64.496 63.100 0.028 0.000 0.883 267 P CB 0.115 31.831 31.700 0.026 0.000 0.788 268 K N -1.769 118.644 120.400 0.021 0.000 2.385 268 K HA 0.493 4.816 4.320 0.005 0.000 0.248 268 K C -3.178 173.434 176.600 0.020 0.000 0.955 268 K CA -2.728 53.569 56.287 0.016 0.000 0.816 268 K CB 0.111 32.620 32.500 0.015 0.000 1.250 268 K HN -0.225 nan 8.250 nan 0.000 0.434 269 P HA 0.095 nan 4.420 nan 0.000 0.265 269 P C -0.454 176.865 177.300 0.032 0.000 1.193 269 P CA -0.010 63.105 63.100 0.025 0.000 0.765 269 P CB 0.362 32.079 31.700 0.028 0.000 0.823 270 L N 2.755 123.989 121.223 0.019 0.000 2.350 270 L HA 0.345 4.689 4.340 0.005 0.000 0.275 270 L C 0.545 177.398 176.870 -0.028 0.000 1.099 270 L CA 0.056 54.894 54.840 -0.003 0.000 0.808 270 L CB 0.886 42.934 42.059 -0.018 0.000 1.149 270 L HN 0.308 nan 8.230 nan 0.000 0.442 271 T N 4.479 119.000 114.554 -0.056 0.000 2.809 271 T HA 0.602 4.955 4.350 0.005 0.000 0.284 271 T C -0.391 174.215 174.700 -0.158 0.000 0.992 271 T CA -0.427 61.571 62.100 -0.171 0.000 0.957 271 T CB 0.940 69.758 68.868 -0.083 0.000 0.942 271 T HN 0.264 nan 8.240 nan 0.000 0.439 272 L N 4.017 125.103 121.223 -0.229 0.000 2.362 272 L HA 0.801 5.144 4.340 0.005 0.000 0.271 272 L C -0.030 176.804 176.870 -0.059 0.000 1.002 272 L CA -1.215 53.555 54.840 -0.116 0.000 0.818 272 L CB 2.020 44.020 42.059 -0.099 0.000 1.298 272 L HN 0.616 nan 8.230 nan 0.000 0.420 273 R N 1.552 122.087 120.500 0.058 0.000 2.584 273 R HA 0.289 4.632 4.340 0.005 0.000 0.276 273 R C -1.528 174.916 176.300 0.239 0.000 1.046 273 R CA -0.738 55.480 56.100 0.198 0.000 0.906 273 R CB 1.380 31.779 30.300 0.165 0.000 1.215 273 R HN 0.685 nan 8.270 nan 0.000 0.449 274 W N 5.739 127.147 121.300 0.181 0.000 2.397 274 W HA 0.087 4.750 4.660 0.005 0.000 0.327 274 W C -0.802 175.766 176.519 0.082 0.000 1.421 274 W CA 1.116 58.540 57.345 0.131 0.000 1.288 274 W CB 0.543 30.095 29.460 0.152 0.000 1.312 274 W HN 0.963 nan 8.180 nan 0.000 0.559 275 E N 0.000 120.016 120.200 -0.307 0.000 2.725 275 E HA 0.000 4.353 4.350 0.005 0.000 0.291 275 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 275 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440