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 1tvb_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.785 174.900 -0.192 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 2 S N 0.570 116.116 115.700 -0.256 0.000 2.603 2 S HA 0.673 5.142 4.470 -0.001 0.000 0.268 2 S C -0.625 173.646 174.600 -0.548 0.000 1.317 2 S CA -0.238 57.796 58.200 -0.276 0.000 1.012 2 S CB 0.561 63.673 63.200 -0.148 0.000 0.926 2 S HN 0.527 nan 8.310 nan 0.000 0.539 3 H N -0.068 118.923 119.070 -0.131 0.000 2.985 3 H HA 0.600 5.156 4.556 0.000 0.000 0.360 3 H C -0.710 174.582 175.328 -0.059 0.000 1.221 3 H CA -0.658 55.312 56.048 -0.130 0.000 1.121 3 H CB 1.971 31.568 29.762 -0.276 0.000 1.854 3 H HN 0.709 nan 8.280 nan 0.000 0.551 4 S N 1.042 116.830 115.700 0.146 0.000 2.569 4 S HA 0.616 5.086 4.470 -0.001 0.000 0.280 4 S C -0.637 174.087 174.600 0.206 0.000 1.111 4 S CA -0.942 57.359 58.200 0.169 0.000 0.887 4 S CB 2.688 66.009 63.200 0.201 0.000 1.095 4 S HN 0.597 nan 8.310 nan 0.000 0.476 5 M N 2.111 121.847 119.600 0.227 0.000 2.393 5 M HA 0.630 5.109 4.480 -0.001 0.000 0.316 5 M C -1.282 175.182 176.300 0.274 0.000 1.087 5 M CA -0.390 55.074 55.300 0.274 0.000 0.937 5 M CB 1.652 34.435 32.600 0.304 0.000 1.668 5 M HN 0.910 nan 8.290 nan 0.000 0.438 6 R N 2.801 123.421 120.500 0.200 0.000 2.621 6 R HA 0.516 4.856 4.340 -0.001 0.000 0.284 6 R C -2.111 174.019 176.300 -0.283 0.000 0.998 6 R CA -0.520 55.600 56.100 0.032 0.000 0.895 6 R CB 2.255 32.555 30.300 -0.000 0.000 1.195 6 R HN 0.643 nan 8.270 nan 0.000 0.450 7 Y N 1.869 121.954 120.300 -0.358 0.000 2.429 7 Y HA 0.511 5.061 4.550 -0.001 0.000 0.342 7 Y C -0.619 174.729 175.900 -0.919 0.000 1.004 7 Y CA -0.536 57.223 58.100 -0.569 0.000 1.075 7 Y CB 1.509 39.556 38.460 -0.688 0.000 1.214 7 Y HN 0.382 nan 8.280 nan 0.000 0.455 8 F N 3.095 122.744 119.950 -0.502 0.000 2.529 8 F HA 0.611 5.138 4.527 -0.001 0.000 0.320 8 F C -1.190 174.232 175.800 -0.629 0.000 1.118 8 F CA -1.072 56.722 58.000 -0.343 0.000 0.915 8 F CB 1.286 40.197 39.000 -0.147 0.000 1.161 8 F HN 0.203 nan 8.300 nan 0.000 0.445 9 F N 0.518 120.569 119.950 0.168 0.000 2.556 9 F HA 0.658 5.185 4.527 -0.001 0.000 0.314 9 F C -0.223 175.657 175.800 0.134 0.000 1.106 9 F CA -0.854 57.209 58.000 0.104 0.000 0.911 9 F CB 2.528 41.718 39.000 0.316 0.000 1.190 9 F HN 0.206 nan 8.300 nan 0.000 0.448 10 T N 1.541 116.199 114.554 0.174 0.000 2.879 10 T HA 0.571 4.920 4.350 -0.001 0.000 0.290 10 T C -0.888 173.952 174.700 0.233 0.000 0.993 10 T CA -0.804 61.388 62.100 0.153 0.000 0.975 10 T CB 1.622 70.521 68.868 0.051 0.000 0.981 10 T HN 0.467 nan 8.240 nan 0.000 0.439 11 S N 1.866 117.733 115.700 0.279 0.000 2.500 11 S HA 0.738 5.207 4.470 -0.001 0.000 0.301 11 S C -0.693 174.018 174.600 0.185 0.000 1.092 11 S CA -0.707 57.690 58.200 0.328 0.000 1.030 11 S CB 1.600 65.076 63.200 0.461 0.000 1.031 11 S HN 0.513 nan 8.310 nan 0.000 0.483 12 V N 3.056 123.070 119.914 0.167 0.000 2.483 12 V HA 0.473 4.593 4.120 -0.001 0.000 0.297 12 V C 0.142 176.304 176.094 0.114 0.000 1.027 12 V CA -0.884 61.482 62.300 0.110 0.000 0.855 12 V CB 1.804 33.666 31.823 0.066 0.000 0.995 12 V HN 0.992 nan 8.190 nan 0.000 0.424 13 S N 4.818 120.589 115.700 0.118 0.000 2.592 13 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 13 S C 0.051 174.693 174.600 0.071 0.000 1.326 13 S CA -0.758 57.508 58.200 0.110 0.000 1.024 13 S CB 0.680 63.966 63.200 0.143 0.000 0.921 13 S HN 0.888 nan 8.310 nan 0.000 0.527 14 R N -0.305 120.233 120.500 0.064 0.000 2.687 14 R HA 0.357 4.697 4.340 -0.001 0.000 0.264 14 R C -3.428 172.896 176.300 0.041 0.000 1.715 14 R CA -1.651 54.474 56.100 0.042 0.000 1.633 14 R CB -0.024 30.298 30.300 0.036 0.000 1.353 14 R HN 0.331 nan 8.270 nan 0.000 0.653 15 P HA 0.019 nan 4.420 nan 0.000 0.258 15 P C 0.878 178.196 177.300 0.030 0.000 1.187 15 P CA 1.511 64.636 63.100 0.043 0.000 0.767 15 P CB 0.834 32.564 31.700 0.050 0.000 0.770 16 G N 3.624 112.442 108.800 0.029 0.000 2.176 16 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.253 16 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.253 16 G C 0.892 175.805 174.900 0.021 0.000 0.979 16 G CA -0.277 44.836 45.100 0.022 0.000 0.641 16 G HN 0.539 nan 8.290 nan 0.000 0.530 17 R N 0.139 120.653 120.500 0.024 0.000 2.543 17 R HA 0.498 4.837 4.340 -0.001 0.000 0.323 17 R C 0.955 177.271 176.300 0.027 0.000 1.002 17 R CA 0.586 56.699 56.100 0.021 0.000 1.106 17 R CB 0.912 31.223 30.300 0.019 0.000 1.280 17 R HN 1.301 nan 8.270 nan 0.000 0.549 18 G N 0.958 109.777 108.800 0.032 0.000 2.347 18 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.477 18 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.477 18 G C -1.331 173.597 174.900 0.047 0.000 1.349 18 G CA -1.047 44.075 45.100 0.037 0.000 1.000 18 G HN 0.068 nan 8.290 nan 0.000 0.605 19 E N 0.608 120.839 120.200 0.052 0.000 2.425 19 E HA 0.445 4.794 4.350 -0.001 0.000 0.258 19 E C -1.892 174.759 176.600 0.085 0.000 1.151 19 E CA -0.504 55.934 56.400 0.063 0.000 0.958 19 E CB 0.372 30.109 29.700 0.061 0.000 0.968 19 E HN 0.321 nan 8.360 nan 0.000 0.451 20 P HA -0.031 nan 4.420 nan 0.000 0.265 20 P C -0.951 176.452 177.300 0.172 0.000 1.187 20 P CA 0.106 63.286 63.100 0.134 0.000 0.766 20 P CB 0.475 32.269 31.700 0.157 0.000 0.820 21 R N 3.197 123.793 120.500 0.160 0.000 2.491 21 R HA 0.370 4.709 4.340 -0.001 0.000 0.283 21 R C -1.258 175.215 176.300 0.289 0.000 1.072 21 R CA 0.218 56.423 56.100 0.174 0.000 1.048 21 R CB -0.599 29.764 30.300 0.103 0.000 0.983 21 R HN 0.404 nan 8.270 nan 0.000 0.450 22 F N 5.485 125.530 119.950 0.158 0.000 2.547 22 F HA 0.601 5.127 4.527 -0.001 0.000 0.316 22 F C -1.424 174.516 175.800 0.233 0.000 1.121 22 F CA -0.984 57.151 58.000 0.225 0.000 0.911 22 F CB 1.193 40.353 39.000 0.265 0.000 1.179 22 F HN 0.432 nan 8.300 nan 0.000 0.443 23 I N 5.421 125.709 120.570 -0.470 0.000 2.534 23 I HA 0.686 4.856 4.170 -0.001 0.000 0.288 23 I C -0.977 174.817 176.117 -0.540 0.000 1.077 23 I CA -0.800 60.280 61.300 -0.367 0.000 1.051 23 I CB 2.021 39.930 38.000 -0.152 0.000 1.234 23 I HN 0.803 nan 8.210 nan 0.000 0.425 24 A N 6.254 128.833 122.820 -0.401 0.000 2.355 24 A HA 0.924 5.244 4.320 -0.001 0.000 0.317 24 A C -0.859 176.586 177.584 -0.231 0.000 1.094 24 A CA -0.583 51.224 52.037 -0.384 0.000 0.764 24 A CB 1.670 20.551 19.000 -0.198 0.000 1.230 24 A HN 0.602 nan 8.150 nan 0.000 0.448 25 V N -0.591 119.175 119.914 -0.246 0.000 2.925 25 V HA 0.995 5.114 4.120 -0.001 0.000 0.311 25 V C 0.043 176.047 176.094 -0.150 0.000 1.104 25 V CA -0.151 62.048 62.300 -0.168 0.000 0.954 25 V CB 1.508 33.280 31.823 -0.085 0.000 1.022 25 V HN 1.511 nan 8.190 nan 0.000 0.427 26 G N 1.412 109.962 108.800 -0.416 0.000 2.495 26 G HA2 0.728 4.688 3.960 -0.001 0.000 0.318 26 G HA3 0.728 4.688 3.960 -0.001 0.000 0.318 26 G C -2.072 172.524 174.900 -0.507 0.000 1.257 26 G CA -0.689 43.978 45.100 -0.722 0.000 0.962 26 G HN 0.692 nan 8.290 nan 0.000 0.483 27 Y N 0.072 120.407 120.300 0.059 0.000 2.512 27 Y HA 0.534 5.083 4.550 -0.000 0.000 0.348 27 Y C -0.183 176.020 175.900 0.505 0.000 0.990 27 Y CA -0.759 57.570 58.100 0.382 0.000 1.033 27 Y CB 2.952 41.607 38.460 0.325 0.000 1.259 27 Y HN 0.385 nan 8.280 nan 0.000 0.461 28 V N 4.221 124.512 119.914 0.629 0.000 2.384 28 V HA 0.294 4.414 4.120 -0.001 0.000 0.287 28 V C -0.242 176.092 176.094 0.400 0.000 1.020 28 V CA -0.740 61.793 62.300 0.388 0.000 0.850 28 V CB 0.945 32.872 31.823 0.173 0.000 0.987 28 V HN 0.990 nan 8.190 nan 0.000 0.436 29 D N 3.372 123.967 120.400 0.325 0.000 3.771 29 D HA -0.236 4.404 4.640 -0.001 0.000 0.145 29 D C 0.436 176.931 176.300 0.324 0.000 0.892 29 D CA 1.771 55.937 54.000 0.277 0.000 1.080 29 D CB -0.297 40.680 40.800 0.295 0.000 0.498 29 D HN 0.708 nan 8.370 nan 0.000 0.499 30 D N 0.747 121.367 120.400 0.367 0.000 2.491 30 D HA 0.167 4.807 4.640 -0.001 0.000 0.228 30 D C -0.328 176.411 176.300 0.733 0.000 1.183 30 D CA 0.377 54.631 54.000 0.423 0.000 0.827 30 D CB 0.268 41.183 40.800 0.192 0.000 0.989 30 D HN 0.038 nan 8.370 nan 0.000 0.494 31 T N 0.862 115.843 114.554 0.711 0.000 2.786 31 T HA 0.179 4.529 4.350 -0.001 0.000 0.283 31 T C -0.004 174.918 174.700 0.371 0.000 0.992 31 T CA -0.538 61.894 62.100 0.554 0.000 0.954 31 T CB 2.546 71.716 68.868 0.503 0.000 0.934 31 T HN -0.034 nan 8.240 nan 0.000 0.440 32 Q N 2.258 122.040 119.800 -0.029 0.000 2.373 32 Q HA 0.323 4.663 4.340 -0.001 0.000 0.255 32 Q C -0.155 175.745 176.000 -0.167 0.000 0.980 32 Q CA -0.111 55.345 55.803 -0.578 0.000 0.882 32 Q CB 0.376 28.673 28.738 -0.736 0.000 1.249 32 Q HN 0.821 nan 8.270 nan 0.000 0.438 33 F N 1.606 121.328 119.950 -0.381 0.000 2.856 33 F HA 0.306 4.833 4.527 -0.001 0.000 0.338 33 F C -0.568 175.074 175.800 -0.264 0.000 1.005 33 F CA -0.428 57.310 58.000 -0.437 0.000 1.155 33 F CB 0.323 38.932 39.000 -0.651 0.000 1.010 33 F HN 0.186 nan 8.300 nan 0.000 0.587 34 V N 0.696 120.175 119.914 -0.725 0.000 3.049 34 V HA 0.877 4.996 4.120 -0.001 0.000 0.309 34 V C -0.871 175.060 176.094 -0.272 0.000 1.148 34 V CA -1.196 60.887 62.300 -0.361 0.000 0.990 34 V CB 1.920 33.592 31.823 -0.251 0.000 1.039 34 V HN 0.570 nan 8.190 nan 0.000 0.430 35 R N 1.979 122.420 120.500 -0.098 0.000 2.774 35 R HA 0.857 5.197 4.340 -0.001 0.000 0.272 35 R C -2.026 174.326 176.300 0.086 0.000 1.000 35 R CA -0.650 55.411 56.100 -0.065 0.000 0.906 35 R CB 2.143 32.378 30.300 -0.108 0.000 1.227 35 R HN 0.852 nan 8.270 nan 0.000 0.468 36 F N 1.361 121.274 119.950 -0.061 0.000 2.561 36 F HA 0.467 4.994 4.527 -0.001 0.000 0.313 36 F C -1.630 174.158 175.800 -0.020 0.000 1.126 36 F CA -0.657 57.350 58.000 0.012 0.000 0.918 36 F CB 2.372 41.444 39.000 0.119 0.000 1.199 36 F HN 0.733 nan 8.300 nan 0.000 0.444 37 D N 2.598 122.647 120.400 -0.585 0.000 2.593 37 D HA 0.203 4.843 4.640 -0.001 0.000 0.251 37 D C 0.511 176.501 176.300 -0.517 0.000 1.140 37 D CA -0.110 53.669 54.000 -0.368 0.000 0.855 37 D CB 2.134 42.791 40.800 -0.239 0.000 1.267 37 D HN 0.514 nan 8.370 nan 0.000 0.532 38 S N 2.457 118.100 115.700 -0.096 0.000 2.442 38 S HA -0.143 4.326 4.470 -0.001 0.000 0.236 38 S C 0.838 175.432 174.600 -0.011 0.000 1.007 38 S CA 0.793 59.038 58.200 0.074 0.000 0.965 38 S CB 0.065 63.475 63.200 0.349 0.000 0.773 38 S HN 0.400 nan 8.310 nan 0.000 0.504 39 D N 1.774 122.149 120.400 -0.042 0.000 2.339 39 D HA 0.472 5.112 4.640 -0.001 0.000 0.217 39 D C 0.764 177.018 176.300 -0.078 0.000 1.050 39 D CA 0.421 54.398 54.000 -0.037 0.000 0.856 39 D CB 0.290 41.080 40.800 -0.018 0.000 0.922 39 D HN 0.587 nan 8.370 nan 0.000 0.518 40 A N 0.274 123.008 122.820 -0.144 0.000 2.272 40 A HA 0.616 4.936 4.320 -0.001 0.000 0.275 40 A C 1.483 178.995 177.584 -0.120 0.000 1.096 40 A CA 0.201 52.154 52.037 -0.141 0.000 0.822 40 A CB 0.678 19.566 19.000 -0.187 0.000 1.088 40 A HN 0.104 nan 8.150 nan 0.000 0.495 41 A N 0.030 122.795 122.820 -0.092 0.000 1.970 41 A HA 0.027 4.347 4.320 -0.001 0.000 0.216 41 A C 2.336 179.887 177.584 -0.056 0.000 1.170 41 A CA 2.010 54.011 52.037 -0.061 0.000 0.645 41 A CB -0.995 17.976 19.000 -0.049 0.000 0.816 41 A HN 1.560 nan 8.150 nan 0.000 0.447 42 S N -1.533 114.121 115.700 -0.076 0.000 2.406 42 S HA -0.145 4.325 4.470 -0.001 0.000 0.228 42 S C 0.850 175.444 174.600 -0.010 0.000 1.020 42 S CA 1.059 59.230 58.200 -0.048 0.000 0.965 42 S CB -0.307 62.855 63.200 -0.064 0.000 0.798 42 S HN 0.515 nan 8.310 nan 0.000 0.488 43 Q N 0.642 120.413 119.800 -0.049 0.000 2.453 43 Q HA -0.133 4.207 4.340 -0.001 0.000 0.294 43 Q C -0.780 175.395 176.000 0.291 0.000 1.295 43 Q CA 0.933 56.781 55.803 0.074 0.000 0.853 43 Q CB -1.301 27.513 28.738 0.127 0.000 1.193 43 Q HN 0.656 nan 8.270 nan 0.000 0.461 44 R N -0.261 120.367 120.500 0.213 0.000 2.744 44 R HA 0.525 4.865 4.340 -0.001 0.000 0.279 44 R C 0.208 176.764 176.300 0.427 0.000 0.977 44 R CA -1.334 54.947 56.100 0.301 0.000 0.906 44 R CB 0.926 31.308 30.300 0.135 0.000 1.197 44 R HN 0.174 nan 8.270 nan 0.000 0.463 45 M N 1.684 121.569 119.600 0.474 0.000 2.238 45 M HA 0.076 4.556 4.480 -0.001 0.000 0.350 45 M C -0.518 175.985 176.300 0.339 0.000 1.321 45 M CA 1.209 56.774 55.300 0.443 0.000 1.097 45 M CB 0.316 33.149 32.600 0.388 0.000 1.713 45 M HN 0.399 nan 8.290 nan 0.000 0.455 46 E N 6.085 126.395 120.200 0.183 0.000 2.288 46 E HA 0.532 4.881 4.350 -0.001 0.000 0.268 46 E C -2.569 173.972 176.600 -0.098 0.000 0.885 46 E CA -2.154 54.184 56.400 -0.105 0.000 0.767 46 E CB 1.529 31.157 29.700 -0.121 0.000 1.220 46 E HN 0.466 nan 8.360 nan 0.000 0.427 47 P HA 0.154 nan 4.420 nan 0.000 0.275 47 P C -0.291 176.917 177.300 -0.154 0.000 1.227 47 P CA -0.307 62.709 63.100 -0.138 0.000 0.781 47 P CB 0.907 32.441 31.700 -0.277 0.000 0.906 48 R N 0.780 121.185 120.500 -0.159 0.000 2.566 48 R HA 0.520 4.860 4.340 -0.001 0.000 0.388 48 R C -0.129 176.028 176.300 -0.239 0.000 0.989 48 R CA -0.310 55.674 56.100 -0.193 0.000 1.164 48 R CB 0.691 30.867 30.300 -0.207 0.000 1.459 48 R HN 0.562 nan 8.270 nan 0.000 0.553 49 A N 0.933 123.546 122.820 -0.345 0.000 2.486 49 A HA 0.602 4.921 4.320 -0.001 0.000 0.300 49 A C -2.212 175.074 177.584 -0.497 0.000 1.048 49 A CA -1.211 50.514 52.037 -0.521 0.000 0.696 49 A CB 1.883 20.227 19.000 -1.094 0.000 1.278 49 A HN -0.190 nan 8.150 nan 0.000 0.405 50 P HA -0.141 nan 4.420 nan 0.000 0.218 50 P C 1.223 178.488 177.300 -0.058 0.000 1.148 50 P CA 1.494 64.520 63.100 -0.123 0.000 0.822 50 P CB -0.100 31.599 31.700 -0.001 0.000 0.784 51 W N -1.469 119.847 121.300 0.026 0.000 3.047 51 W HA 0.223 4.883 4.660 -0.000 0.000 0.250 51 W C 1.123 177.660 176.519 0.029 0.000 1.314 51 W CA -0.232 57.125 57.345 0.021 0.000 1.540 51 W CB -1.100 28.359 29.460 -0.002 0.000 1.127 51 W HN -0.123 nan 8.180 nan 0.000 0.679 52 I N 1.670 122.138 120.570 -0.169 0.000 3.603 52 I HA -0.009 4.160 4.170 -0.001 0.000 0.297 52 I C 2.108 178.341 176.117 0.193 0.000 1.269 52 I CA 0.906 62.189 61.300 -0.029 0.000 1.361 52 I CB -0.199 37.709 38.000 -0.154 0.000 1.063 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N 0.376 120.651 120.200 0.125 0.000 2.204 53 E HA -0.289 4.061 4.350 -0.001 0.000 0.195 53 E C 1.836 178.568 176.600 0.220 0.000 0.990 53 E CA 1.296 57.790 56.400 0.156 0.000 0.821 53 E CB -0.162 29.549 29.700 0.018 0.000 0.750 53 E HN 0.703 nan 8.360 nan 0.000 0.477 54 Q N 0.945 120.852 119.800 0.179 0.000 2.437 54 Q HA -0.052 4.288 4.340 -0.001 0.000 0.210 54 Q C 0.158 176.263 176.000 0.176 0.000 0.972 54 Q CA 0.530 56.430 55.803 0.161 0.000 0.903 54 Q CB 0.023 28.838 28.738 0.129 0.000 0.967 54 Q HN 0.008 nan 8.270 nan 0.000 0.486 55 E N 1.894 122.198 120.200 0.172 0.000 2.413 55 E HA 0.148 4.497 4.350 -0.001 0.000 0.263 55 E C 0.275 177.021 176.600 0.243 0.000 1.015 55 E CA 0.565 56.977 56.400 0.019 0.000 0.916 55 E CB 0.662 29.968 29.700 -0.656 0.000 0.947 55 E HN 0.376 nan 8.360 nan 0.000 0.440 56 G N 2.933 111.849 108.800 0.192 0.000 2.621 56 G HA2 0.173 4.132 3.960 -0.001 0.000 0.271 56 G HA3 0.173 4.132 3.960 -0.001 0.000 0.271 56 G C -1.481 173.626 174.900 0.344 0.000 1.236 56 G CA -0.864 44.390 45.100 0.257 0.000 0.958 56 G HN 0.326 nan 8.290 nan 0.000 0.512 57 P HA -0.081 nan 4.420 nan 0.000 0.216 57 P C 1.149 178.599 177.300 0.249 0.000 1.150 57 P CA 1.167 64.451 63.100 0.308 0.000 0.837 57 P CB 0.283 32.103 31.700 0.200 0.000 0.786 58 E N -1.153 119.160 120.200 0.187 0.000 2.118 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 58 E C 2.090 178.751 176.600 0.103 0.000 0.992 58 E CA 1.019 57.499 56.400 0.134 0.000 0.804 58 E CB -1.066 28.711 29.700 0.128 0.000 0.741 58 E HN 0.346 nan 8.360 nan 0.000 0.458 59 Y N -0.642 119.639 120.300 -0.031 0.000 2.089 59 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 59 Y C 1.687 177.418 175.900 -0.282 0.000 1.139 59 Y CA 1.777 59.744 58.100 -0.222 0.000 1.123 59 Y CB -0.345 37.888 38.460 -0.379 0.000 0.980 59 Y HN 0.066 nan 8.280 nan 0.000 0.493 60 W N 0.870 122.348 121.300 0.297 0.000 2.358 60 W HA -0.183 4.477 4.660 -0.001 0.000 0.303 60 W C 2.149 178.700 176.519 0.053 0.000 1.208 60 W CA 1.074 58.522 57.345 0.173 0.000 1.274 60 W CB -0.493 29.083 29.460 0.193 0.000 1.138 60 W HN 0.093 nan 8.180 nan 0.000 0.515 61 D N -0.460 120.073 120.400 0.223 0.000 2.117 61 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 61 D C 2.407 178.721 176.300 0.023 0.000 0.987 61 D CA 1.856 55.929 54.000 0.120 0.000 0.829 61 D CB -1.133 39.728 40.800 0.101 0.000 0.961 61 D HN 0.226 nan 8.370 nan 0.000 0.460 62 G N 0.801 109.573 108.800 -0.048 0.000 2.408 62 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 62 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 62 G C 1.520 176.306 174.900 -0.191 0.000 1.150 62 G CA 0.367 45.395 45.100 -0.120 0.000 0.776 62 G HN 0.130 nan 8.290 nan 0.000 0.542 63 E N 0.525 120.554 120.200 -0.285 0.000 2.152 63 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 63 E C 2.720 179.240 176.600 -0.134 0.000 0.983 63 E CA 1.019 57.242 56.400 -0.295 0.000 0.818 63 E CB -0.612 28.802 29.700 -0.477 0.000 0.758 63 E HN 0.303 nan 8.360 nan 0.000 0.467 64 T N 1.264 115.804 114.554 -0.023 0.000 2.674 64 T HA -0.159 4.191 4.350 -0.001 0.000 0.265 64 T C 1.945 176.590 174.700 -0.091 0.000 1.039 64 T CA 1.447 63.553 62.100 0.009 0.000 1.150 64 T CB -0.106 68.834 68.868 0.119 0.000 0.864 64 T HN 0.165 nan 8.240 nan 0.000 0.427 65 R N 1.138 121.597 120.500 -0.068 0.000 2.096 65 R HA -0.145 4.195 4.340 -0.001 0.000 0.240 65 R C 2.256 178.483 176.300 -0.122 0.000 1.139 65 R CA 1.740 57.790 56.100 -0.083 0.000 0.952 65 R CB -0.101 30.164 30.300 -0.058 0.000 0.854 65 R HN 0.313 nan 8.270 nan 0.000 0.436 66 K N -0.288 120.034 120.400 -0.129 0.000 2.057 66 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 66 K C 2.003 178.549 176.600 -0.090 0.000 1.050 66 K CA 1.242 57.468 56.287 -0.100 0.000 0.935 66 K CB -0.206 32.224 32.500 -0.117 0.000 0.715 66 K HN 0.050 nan 8.250 nan 0.000 0.439 67 V N 1.677 121.458 119.914 -0.222 0.000 2.427 67 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 67 V C 1.739 177.571 176.094 -0.436 0.000 1.051 67 V CA 1.727 63.849 62.300 -0.298 0.000 1.048 67 V CB -0.163 31.498 31.823 -0.270 0.000 0.666 67 V HN 0.240 nan 8.190 nan 0.000 0.456 68 K N -0.047 120.061 120.400 -0.486 0.000 2.097 68 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 68 K C 2.208 178.604 176.600 -0.340 0.000 1.049 68 K CA 1.391 57.405 56.287 -0.455 0.000 0.933 68 K CB -0.368 31.973 32.500 -0.265 0.000 0.717 68 K HN 0.559 nan 8.250 nan 0.000 0.442 69 A N 0.745 123.426 122.820 -0.232 0.000 1.930 69 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 69 A C 1.618 179.059 177.584 -0.239 0.000 1.175 69 A CA 1.405 53.326 52.037 -0.192 0.000 0.627 69 A CB -0.642 18.274 19.000 -0.141 0.000 0.815 69 A HN 0.259 nan 8.150 nan 0.000 0.443 70 H N -0.674 118.148 119.070 -0.413 0.000 2.352 70 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 70 H C 2.605 177.481 175.328 -0.753 0.000 1.097 70 H CA 1.641 57.370 56.048 -0.533 0.000 1.311 70 H CB -0.219 29.220 29.762 -0.537 0.000 1.377 70 H HN 0.499 nan 8.280 nan 0.000 0.504 71 S N -0.317 114.835 115.700 -0.913 0.000 2.368 71 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 71 S C 2.187 176.511 174.600 -0.459 0.000 1.030 71 S CA 1.485 58.960 58.200 -1.208 0.000 0.999 71 S CB -0.069 62.401 63.200 -1.215 0.000 0.844 71 S HN 0.359 nan 8.310 nan 0.000 0.459 72 Q N 0.827 120.431 119.800 -0.328 0.000 2.084 72 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 72 Q C 2.065 178.002 176.000 -0.105 0.000 0.978 72 Q CA 2.291 57.995 55.803 -0.166 0.000 0.844 72 Q CB -1.164 27.490 28.738 -0.140 0.000 0.898 72 Q HN 0.546 nan 8.270 nan 0.000 0.426 73 T N -0.281 114.193 114.554 -0.134 0.000 2.720 73 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 73 T C 1.353 176.127 174.700 0.123 0.000 1.037 73 T CA 1.714 63.792 62.100 -0.037 0.000 1.144 73 T CB -0.411 68.405 68.868 -0.086 0.000 0.864 73 T HN 0.548 nan 8.240 nan 0.000 0.444 74 H N 0.299 119.370 119.070 0.002 0.000 2.423 74 H HA 0.079 4.634 4.556 -0.001 0.000 0.297 74 H C 2.698 178.061 175.328 0.058 0.000 1.075 74 H CA 0.557 56.658 56.048 0.087 0.000 1.342 74 H CB 0.178 30.036 29.762 0.161 0.000 1.395 74 H HN 0.221 nan 8.280 nan 0.000 0.530 75 R N 0.285 120.864 120.500 0.132 0.000 2.073 75 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 75 R C 2.409 178.733 176.300 0.039 0.000 1.134 75 R CA 1.216 57.361 56.100 0.074 0.000 0.952 75 R CB -0.286 30.032 30.300 0.028 0.000 0.850 75 R HN 0.114 nan 8.270 nan 0.000 0.433 76 V N 1.780 121.706 119.914 0.021 0.000 2.287 76 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 76 V C 1.632 177.704 176.094 -0.036 0.000 1.053 76 V CA 1.996 64.288 62.300 -0.013 0.000 1.027 76 V CB -0.504 31.309 31.823 -0.017 0.000 0.646 76 V HN 0.254 nan 8.190 nan 0.000 0.447 77 D N 0.169 120.573 120.400 0.006 0.000 2.123 77 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 77 D C 2.132 178.359 176.300 -0.122 0.000 0.992 77 D CA 1.237 55.208 54.000 -0.048 0.000 0.833 77 D CB -0.362 40.493 40.800 0.091 0.000 0.954 77 D HN 0.346 nan 8.370 nan 0.000 0.455 78 L N 0.452 121.658 121.223 -0.028 0.000 2.079 78 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 78 L C 2.538 179.364 176.870 -0.073 0.000 1.081 78 L CA 1.530 56.361 54.840 -0.015 0.000 0.752 78 L CB -0.593 41.514 42.059 0.081 0.000 0.896 78 L HN 0.104 nan 8.230 nan 0.000 0.433 79 G N -1.329 107.425 108.800 -0.076 0.000 2.394 79 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 79 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 79 G C 1.572 176.356 174.900 -0.193 0.000 1.165 79 G CA 1.086 46.128 45.100 -0.097 0.000 0.784 79 G HN 0.273 nan 8.290 nan 0.000 0.535 80 T N 1.609 115.996 114.554 -0.278 0.000 2.746 80 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 80 T C 2.248 176.513 174.700 -0.727 0.000 1.039 80 T CA 0.715 62.508 62.100 -0.511 0.000 1.142 80 T CB -0.136 68.400 68.868 -0.553 0.000 0.866 80 T HN -0.007 nan 8.240 nan 0.000 0.444 81 L N 0.948 121.817 121.223 -0.589 0.000 2.217 81 L HA 0.119 4.459 4.340 -0.001 0.000 0.211 81 L C 2.462 179.214 176.870 -0.197 0.000 1.107 81 L CA 1.350 55.869 54.840 -0.536 0.000 0.783 81 L CB -1.088 40.393 42.059 -0.964 0.000 0.919 81 L HN 0.217 nan 8.230 nan 0.000 0.442 82 R N -0.693 119.702 120.500 -0.174 0.000 2.096 82 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 82 R C 2.211 178.498 176.300 -0.022 0.000 1.127 82 R CA 1.252 57.311 56.100 -0.069 0.000 0.968 82 R CB -0.463 29.795 30.300 -0.070 0.000 0.861 82 R HN 0.448 nan 8.270 nan 0.000 0.440 83 G N -0.236 108.506 108.800 -0.096 0.000 2.394 83 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.215 83 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.215 83 G C 0.923 175.844 174.900 0.035 0.000 1.165 83 G CA 0.325 45.393 45.100 -0.053 0.000 0.784 83 G HN 0.212 nan 8.290 nan 0.000 0.535 84 Y N -0.164 120.055 120.300 -0.134 0.000 2.224 84 Y HA -0.006 4.544 4.550 -0.001 0.000 0.289 84 Y C 1.892 177.593 175.900 -0.331 0.000 1.146 84 Y CA 0.045 57.980 58.100 -0.274 0.000 1.182 84 Y CB -0.654 37.552 38.460 -0.424 0.000 0.983 84 Y HN 0.311 nan 8.280 nan 0.000 0.524 85 Y N 0.605 120.984 120.300 0.132 0.000 2.524 85 Y HA 0.159 4.708 4.550 -0.001 0.000 0.266 85 Y C 0.305 176.246 175.900 0.068 0.000 1.180 85 Y CA -0.614 57.552 58.100 0.109 0.000 1.244 85 Y CB -0.662 37.889 38.460 0.152 0.000 1.125 85 Y HN 0.198 nan 8.280 nan 0.000 0.524 86 N N 0.743 119.530 118.700 0.144 0.000 2.714 86 N HA -0.252 4.487 4.740 -0.001 0.000 0.252 86 N C -0.712 174.858 175.510 0.100 0.000 1.014 86 N CA 0.532 53.638 53.050 0.095 0.000 0.735 86 N CB -1.459 37.073 38.487 0.075 0.000 0.924 86 N HN 0.544 nan 8.380 nan 0.000 0.540 87 Q N 0.400 120.256 119.800 0.094 0.000 2.215 87 Q HA 0.478 4.817 4.340 -0.001 0.000 0.256 87 Q C 0.531 176.571 176.000 0.066 0.000 0.972 87 Q CA -0.723 55.128 55.803 0.081 0.000 0.889 87 Q CB 1.353 30.108 28.738 0.028 0.000 1.281 87 Q HN 0.433 nan 8.270 nan 0.000 0.456 88 S N -0.031 115.724 115.700 0.092 0.000 2.608 88 S HA 0.030 4.500 4.470 -0.001 0.000 0.261 88 S C 0.888 175.541 174.600 0.089 0.000 1.314 88 S CA -0.611 57.636 58.200 0.079 0.000 0.992 88 S CB 1.036 64.281 63.200 0.074 0.000 0.935 88 S HN 0.775 nan 8.310 nan 0.000 0.564 89 E N 0.808 121.048 120.200 0.066 0.000 2.153 89 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 89 E C 1.994 178.642 176.600 0.080 0.000 0.988 89 E CA 1.337 57.776 56.400 0.065 0.000 0.811 89 E CB -0.537 29.190 29.700 0.044 0.000 0.746 89 E HN 0.808 nan 8.360 nan 0.000 0.466 90 A N 0.724 123.588 122.820 0.074 0.000 2.016 90 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 90 A C 1.485 179.103 177.584 0.057 0.000 1.162 90 A CA 0.990 53.061 52.037 0.056 0.000 0.662 90 A CB -0.480 18.544 19.000 0.041 0.000 0.812 90 A HN 0.244 nan 8.150 nan 0.000 0.450 91 G N -0.557 108.299 108.800 0.094 0.000 2.476 91 G HA2 0.408 4.368 3.960 -0.001 0.000 0.269 91 G HA3 0.408 4.368 3.960 -0.001 0.000 0.269 91 G C -0.050 174.832 174.900 -0.030 0.000 1.195 91 G CA 0.343 45.452 45.100 0.014 0.000 0.843 91 G HN 0.253 nan 8.290 nan 0.000 0.545 92 S N 0.445 116.032 115.700 -0.188 0.000 2.513 92 S HA 0.409 4.879 4.470 -0.001 0.000 0.276 92 S C -0.264 174.050 174.600 -0.477 0.000 1.254 92 S CA -0.678 57.417 58.200 -0.175 0.000 1.053 92 S CB 0.041 63.172 63.200 -0.114 0.000 0.958 92 S HN 0.572 nan 8.310 nan 0.000 0.491 93 H N 2.075 121.143 119.070 -0.004 0.000 2.834 93 H HA 0.467 5.022 4.556 -0.001 0.000 0.369 93 H C -0.606 174.713 175.328 -0.015 0.000 1.174 93 H CA -0.648 55.368 56.048 -0.052 0.000 1.165 93 H CB 1.960 31.734 29.762 0.019 0.000 1.820 93 H HN 0.510 nan 8.280 nan 0.000 0.558 94 T N 1.997 116.569 114.554 0.029 0.000 2.824 94 T HA 0.367 4.716 4.350 -0.001 0.000 0.282 94 T C -0.036 174.718 174.700 0.090 0.000 0.993 94 T CA -0.817 61.306 62.100 0.039 0.000 0.967 94 T CB 1.367 70.218 68.868 -0.029 0.000 0.960 94 T HN 0.454 nan 8.240 nan 0.000 0.441 95 V N 1.653 121.601 119.914 0.056 0.000 2.555 95 V HA 0.755 4.875 4.120 -0.001 0.000 0.302 95 V C -0.901 175.069 176.094 -0.206 0.000 1.038 95 V CA -0.852 61.376 62.300 -0.119 0.000 0.887 95 V CB 1.606 33.258 31.823 -0.285 0.000 0.991 95 V HN 0.870 nan 8.190 nan 0.000 0.434 96 Q N 3.227 122.858 119.800 -0.281 0.000 2.375 96 Q HA 0.662 5.002 4.340 -0.001 0.000 0.271 96 Q C -0.942 174.960 176.000 -0.163 0.000 1.074 96 Q CA -0.687 55.056 55.803 -0.100 0.000 0.808 96 Q CB 3.297 32.049 28.738 0.024 0.000 1.327 96 Q HN 0.873 nan 8.270 nan 0.000 0.441 97 R N 2.552 123.132 120.500 0.133 0.000 2.673 97 R HA 0.617 4.956 4.340 -0.001 0.000 0.281 97 R C -1.655 174.851 176.300 0.345 0.000 0.991 97 R CA -0.595 55.661 56.100 0.260 0.000 0.896 97 R CB 1.684 32.235 30.300 0.419 0.000 1.201 97 R HN 0.608 nan 8.270 nan 0.000 0.457 98 M N 5.072 124.813 119.600 0.235 0.000 2.393 98 M HA 0.369 4.849 4.480 -0.001 0.000 0.299 98 M C -2.071 174.322 176.300 0.155 0.000 1.103 98 M CA -0.642 54.684 55.300 0.043 0.000 0.910 98 M CB 1.839 34.412 32.600 -0.045 0.000 1.659 98 M HN 0.741 nan 8.290 nan 0.000 0.445 99 Y N 1.513 121.893 120.300 0.134 0.000 2.625 99 Y HA 0.945 5.494 4.550 -0.001 0.000 0.338 99 Y C -0.442 175.651 175.900 0.323 0.000 1.123 99 Y CA -0.450 57.793 58.100 0.238 0.000 1.046 99 Y CB 1.033 39.544 38.460 0.085 0.000 1.299 99 Y HN 0.978 nan 8.280 nan 0.000 0.464 100 G N -0.697 108.367 108.800 0.439 0.000 2.345 100 G HA2 0.450 4.410 3.960 -0.001 0.000 0.285 100 G HA3 0.450 4.410 3.960 -0.001 0.000 0.285 100 G C -1.623 172.980 174.900 -0.495 0.000 1.297 100 G CA -0.428 44.793 45.100 0.202 0.000 0.875 100 G HN 1.643 nan 8.290 nan 0.000 0.506 101 c N -1.022 117.445 118.600 -0.222 0.000 2.898 101 c HA 0.889 5.458 4.570 -0.001 0.000 0.304 101 c C -1.356 172.713 174.090 -0.036 0.000 1.237 101 c CA -1.238 54.963 56.329 -0.214 0.000 1.529 101 c CB 1.668 44.198 42.510 0.034 0.000 2.021 101 c HN 0.721 nan 8.230 nan 0.000 0.474 102 D N 1.201 121.561 120.400 -0.067 0.000 2.256 102 D HA 0.632 5.272 4.640 -0.001 0.000 0.246 102 D C -0.099 176.126 176.300 -0.125 0.000 1.042 102 D CA -0.085 53.901 54.000 -0.022 0.000 0.841 102 D CB 2.099 42.901 40.800 0.003 0.000 1.223 102 D HN 0.861 nan 8.370 nan 0.000 0.470 103 V N -0.833 119.045 119.914 -0.059 0.000 2.815 103 V HA 0.972 5.091 4.120 -0.001 0.000 0.314 103 V C 0.658 176.732 176.094 -0.032 0.000 1.064 103 V CA -0.663 61.611 62.300 -0.044 0.000 0.952 103 V CB 1.536 33.361 31.823 0.003 0.000 1.020 103 V HN 0.481 nan 8.190 nan 0.000 0.439 104 G N 1.590 110.396 108.800 0.010 0.000 2.531 104 G HA2 0.393 4.352 3.960 -0.001 0.000 0.253 104 G HA3 0.393 4.352 3.960 -0.001 0.000 0.253 104 G C 0.940 175.909 174.900 0.115 0.000 1.439 104 G CA 0.126 45.242 45.100 0.027 0.000 1.056 104 G HN 1.271 nan 8.290 nan 0.000 0.555 105 S N 0.038 115.811 115.700 0.121 0.000 2.428 105 S HA -0.097 4.373 4.470 -0.001 0.000 0.230 105 S C 1.495 176.267 174.600 0.287 0.000 1.014 105 S CA 1.451 59.771 58.200 0.199 0.000 0.957 105 S CB -0.166 63.098 63.200 0.107 0.000 0.784 105 S HN 0.659 nan 8.310 nan 0.000 0.499 106 D N -0.632 119.890 120.400 0.203 0.000 2.363 106 D HA -0.099 4.540 4.640 -0.001 0.000 0.226 106 D C -0.153 176.313 176.300 0.277 0.000 1.020 106 D CA -0.149 53.946 54.000 0.158 0.000 0.892 106 D CB -0.789 40.066 40.800 0.091 0.000 0.900 106 D HN 0.438 nan 8.370 nan 0.000 0.531 107 W N 0.608 121.931 121.300 0.038 0.000 4.141 107 W HA -0.236 4.423 4.660 -0.002 0.000 0.336 107 W C -0.087 176.458 176.519 0.044 0.000 1.258 107 W CA -0.503 56.870 57.345 0.048 0.000 0.747 107 W CB -2.536 26.944 29.460 0.033 0.000 2.338 107 W HN 0.068 nan 8.180 nan 0.000 1.410 108 R N -0.121 120.515 120.500 0.227 0.000 2.643 108 R HA 0.474 4.813 4.340 -0.001 0.000 0.272 108 R C 0.296 176.700 176.300 0.173 0.000 0.995 108 R CA -1.333 54.875 56.100 0.180 0.000 1.032 108 R CB 0.549 30.934 30.300 0.143 0.000 1.126 108 R HN -0.169 nan 8.270 nan 0.000 0.505 109 F N 2.080 122.053 119.950 0.038 0.000 2.604 109 F HA -0.169 4.358 4.527 -0.000 0.000 0.393 109 F C 0.672 176.487 175.800 0.026 0.000 1.043 109 F CA 0.433 58.444 58.000 0.018 0.000 1.227 109 F CB 0.433 39.434 39.000 0.001 0.000 1.016 109 F HN 0.371 nan 8.300 nan 0.000 0.556 110 L N 5.340 126.128 121.223 -0.725 0.000 2.435 110 L HA 0.412 4.751 4.340 -0.001 0.000 0.195 110 L C 0.154 176.505 176.870 -0.864 0.000 1.072 110 L CA 0.876 55.382 54.840 -0.558 0.000 0.833 110 L CB -0.245 41.647 42.059 -0.279 0.000 1.081 110 L HN 0.719 nan 8.230 nan 0.000 0.485 111 R N -1.482 118.348 120.500 -1.117 0.000 2.629 111 R HA 0.559 4.899 4.340 -0.001 0.000 0.266 111 R C -1.178 174.903 176.300 -0.364 0.000 1.051 111 R CA -0.151 55.616 56.100 -0.555 0.000 0.895 111 R CB 1.454 31.686 30.300 -0.114 0.000 1.246 111 R HN 0.201 nan 8.270 nan 0.000 0.459 112 G N 1.650 110.495 108.800 0.075 0.000 2.569 112 G HA2 0.688 4.648 3.960 -0.001 0.000 0.300 112 G HA3 0.688 4.648 3.960 -0.001 0.000 0.300 112 G C -1.872 173.045 174.900 0.029 0.000 1.269 112 G CA -0.618 44.483 45.100 0.002 0.000 0.959 112 G HN 0.482 nan 8.290 nan 0.000 0.478 113 Y N -1.644 118.814 120.300 0.263 0.000 2.552 113 Y HA 0.765 5.315 4.550 -0.001 0.000 0.337 113 Y C -0.859 175.270 175.900 0.381 0.000 1.094 113 Y CA -1.502 56.755 58.100 0.261 0.000 1.028 113 Y CB 1.807 40.385 38.460 0.197 0.000 1.321 113 Y HN 0.804 nan 8.280 nan 0.000 0.456 114 H N 1.786 121.129 119.070 0.455 0.000 3.240 114 H HA 0.424 4.979 4.556 -0.001 0.000 0.329 114 H C -1.692 173.948 175.328 0.519 0.000 1.024 114 H CA -0.449 55.895 56.048 0.493 0.000 1.487 114 H CB 1.157 31.141 29.762 0.371 0.000 1.909 114 H HN 0.802 nan 8.280 nan 0.000 0.465 115 Q N 3.911 124.060 119.800 0.581 0.000 2.456 115 Q HA 0.334 4.674 4.340 -0.001 0.000 0.284 115 Q C -1.821 174.525 176.000 0.577 0.000 1.061 115 Q CA -1.227 54.922 55.803 0.577 0.000 0.799 115 Q CB 2.944 31.926 28.738 0.407 0.000 1.445 115 Q HN 0.516 nan 8.270 nan 0.000 0.411 116 Y N -0.023 120.537 120.300 0.433 0.000 2.492 116 Y HA 0.731 5.280 4.550 -0.001 0.000 0.346 116 Y C -1.660 174.453 175.900 0.355 0.000 0.997 116 Y CA -0.441 57.901 58.100 0.403 0.000 1.025 116 Y CB 2.466 41.223 38.460 0.495 0.000 1.263 116 Y HN 0.972 nan 8.280 nan 0.000 0.454 117 A N 4.043 127.011 122.820 0.247 0.000 2.401 117 A HA 0.670 4.990 4.320 -0.001 0.000 0.310 117 A C -2.553 175.176 177.584 0.242 0.000 1.075 117 A CA -0.580 51.633 52.037 0.292 0.000 0.746 117 A CB 1.157 20.255 19.000 0.163 0.000 1.277 117 A HN 0.660 nan 8.150 nan 0.000 0.425 118 Y N 1.230 121.613 120.300 0.138 0.000 2.350 118 Y HA 0.419 4.969 4.550 -0.001 0.000 0.338 118 Y C -0.232 175.670 175.900 0.005 0.000 0.961 118 Y CA -1.111 56.999 58.100 0.016 0.000 1.100 118 Y CB 1.116 39.541 38.460 -0.059 0.000 1.179 118 Y HN 0.891 nan 8.280 nan 0.000 0.454 119 D N 4.503 124.675 120.400 -0.381 0.000 2.701 119 D HA -0.191 4.449 4.640 -0.001 0.000 0.235 119 D C 1.161 177.374 176.300 -0.146 0.000 1.155 119 D CA 1.938 55.737 54.000 -0.334 0.000 0.649 119 D CB -1.138 39.360 40.800 -0.503 0.000 1.050 119 D HN 1.263 nan 8.370 nan 0.000 0.425 120 G N -0.450 108.315 108.800 -0.057 0.000 2.159 120 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.256 120 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.256 120 G C 0.271 175.187 174.900 0.026 0.000 0.977 120 G CA 0.729 45.822 45.100 -0.012 0.000 0.652 120 G HN 0.626 nan 8.290 nan 0.000 0.531 121 K N 0.620 121.053 120.400 0.056 0.000 2.259 121 K HA 0.459 4.778 4.320 -0.001 0.000 0.252 121 K C -0.659 176.051 176.600 0.183 0.000 0.936 121 K CA -0.933 55.413 56.287 0.098 0.000 0.810 121 K CB 0.884 33.435 32.500 0.085 0.000 1.143 121 K HN -0.025 nan 8.250 nan 0.000 0.427 122 D N 2.748 123.255 120.400 0.177 0.000 2.583 122 D HA -0.112 4.527 4.640 -0.001 0.000 0.232 122 D C -0.020 176.463 176.300 0.305 0.000 1.128 122 D CA 0.765 54.903 54.000 0.229 0.000 0.859 122 D CB 0.363 41.262 40.800 0.164 0.000 1.169 122 D HN 0.481 nan 8.370 nan 0.000 0.481 123 Y N 2.921 123.368 120.300 0.245 0.000 2.624 123 Y HA 0.393 4.943 4.550 -0.001 0.000 0.260 123 Y C 0.179 176.163 175.900 0.140 0.000 1.090 123 Y CA 0.070 58.311 58.100 0.236 0.000 1.347 123 Y CB 0.570 39.254 38.460 0.373 0.000 1.349 123 Y HN 0.426 nan 8.280 nan 0.000 0.502 124 I N 0.840 121.520 120.570 0.184 0.000 2.752 124 I HA 0.665 4.835 4.170 -0.001 0.000 0.295 124 I C -1.871 174.490 176.117 0.406 0.000 1.219 124 I CA -1.015 60.332 61.300 0.078 0.000 1.030 124 I CB 2.031 39.849 38.000 -0.303 0.000 1.259 124 I HN 0.204 nan 8.210 nan 0.000 0.423 125 A N 6.541 129.639 122.820 0.462 0.000 2.455 125 A HA 0.625 4.945 4.320 -0.001 0.000 0.300 125 A C -1.586 176.306 177.584 0.514 0.000 1.040 125 A CA -0.521 51.823 52.037 0.512 0.000 0.697 125 A CB 1.586 20.787 19.000 0.335 0.000 1.265 125 A HN 0.641 nan 8.150 nan 0.000 0.407 126 L N 2.088 123.555 121.223 0.407 0.000 2.453 126 L HA 0.254 4.593 4.340 -0.001 0.000 0.272 126 L C 0.571 177.445 176.870 0.006 0.000 1.182 126 L CA 0.689 55.468 54.840 -0.103 0.000 0.858 126 L CB 0.162 42.108 42.059 -0.187 0.000 1.120 126 L HN 0.715 nan 8.230 nan 0.000 0.474 127 K N 3.196 123.539 120.400 -0.095 0.000 2.118 127 K HA 0.054 4.374 4.320 -0.001 0.000 0.240 127 K C 0.791 177.398 176.600 0.012 0.000 1.035 127 K CA -0.302 55.983 56.287 -0.004 0.000 0.899 127 K CB 0.610 33.097 32.500 -0.021 0.000 1.085 127 K HN 0.697 nan 8.250 nan 0.000 0.498 128 E N 1.164 121.393 120.200 0.048 0.000 2.204 128 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 128 E C 0.927 177.566 176.600 0.064 0.000 0.990 128 E CA 1.689 58.134 56.400 0.075 0.000 0.821 128 E CB 0.084 29.826 29.700 0.071 0.000 0.750 128 E HN 0.574 nan 8.360 nan 0.000 0.477 129 D N 0.295 120.708 120.400 0.022 0.000 2.371 129 D HA -0.178 4.462 4.640 -0.001 0.000 0.221 129 D C 1.061 177.350 176.300 -0.018 0.000 0.986 129 D CA 0.442 54.448 54.000 0.011 0.000 0.899 129 D CB -0.372 40.425 40.800 -0.004 0.000 0.902 129 D HN 0.395 nan 8.370 nan 0.000 0.530 130 L N -1.079 120.113 121.223 -0.051 0.000 4.040 130 L HA -0.295 4.045 4.340 -0.001 0.000 0.410 130 L C 0.876 177.639 176.870 -0.180 0.000 1.187 130 L CA 1.033 55.807 54.840 -0.109 0.000 0.956 130 L CB -1.789 40.247 42.059 -0.038 0.000 2.022 130 L HN 0.452 nan 8.230 nan 0.000 0.897 131 R N -1.546 118.834 120.500 -0.201 0.000 2.519 131 R HA 0.353 4.693 4.340 -0.001 0.000 0.375 131 R C 0.169 176.334 176.300 -0.226 0.000 0.926 131 R CA 0.424 56.414 56.100 -0.183 0.000 1.166 131 R CB 0.752 31.007 30.300 -0.076 0.000 1.626 131 R HN 0.249 nan 8.270 nan 0.000 0.529 132 S N -0.657 114.840 115.700 -0.339 0.000 2.607 132 S HA 0.646 5.115 4.470 -0.001 0.000 0.273 132 S C -1.458 172.891 174.600 -0.419 0.000 1.148 132 S CA -0.904 57.136 58.200 -0.267 0.000 0.833 132 S CB 1.156 64.314 63.200 -0.069 0.000 1.130 132 S HN 0.289 nan 8.310 nan 0.000 0.470 133 W N 0.402 121.736 121.300 0.057 0.000 2.666 133 W HA 0.593 5.253 4.660 0.000 0.000 0.334 133 W C -0.422 176.111 176.519 0.024 0.000 1.051 133 W CA -0.552 56.829 57.345 0.059 0.000 1.224 133 W CB 2.239 31.725 29.460 0.043 0.000 1.405 133 W HN 0.582 nan 8.180 nan 0.000 0.513 134 T N 2.873 117.603 114.554 0.293 0.000 2.743 134 T HA 0.604 4.953 4.350 -0.001 0.000 0.292 134 T C -0.413 174.350 174.700 0.105 0.000 0.972 134 T CA -0.375 61.822 62.100 0.161 0.000 0.967 134 T CB 0.554 69.506 68.868 0.139 0.000 0.926 134 T HN 0.476 nan 8.240 nan 0.000 0.459 135 A N 2.334 125.156 122.820 0.002 0.000 2.702 135 A HA 0.725 5.045 4.320 -0.001 0.000 0.305 135 A C 1.085 178.593 177.584 -0.127 0.000 1.213 135 A CA -0.470 51.480 52.037 -0.146 0.000 0.745 135 A CB 0.294 19.133 19.000 -0.268 0.000 1.161 135 A HN 0.853 nan 8.150 nan 0.000 0.445 136 A N 1.843 124.616 122.820 -0.078 0.000 1.855 136 A HA 0.121 4.441 4.320 -0.001 0.000 0.215 136 A C 1.056 178.604 177.584 -0.060 0.000 1.191 136 A CA 1.829 53.842 52.037 -0.040 0.000 0.613 136 A CB -0.521 18.484 19.000 0.009 0.000 0.829 136 A HN 0.813 nan 8.150 nan 0.000 0.442 137 D N -1.968 118.392 120.400 -0.067 0.000 2.423 137 D HA 0.298 4.938 4.640 -0.001 0.000 0.255 137 D C 0.983 177.206 176.300 -0.129 0.000 1.174 137 D CA -0.560 53.422 54.000 -0.030 0.000 1.008 137 D CB 0.166 41.030 40.800 0.106 0.000 1.101 137 D HN 0.060 nan 8.370 nan 0.000 0.516 138 M N 0.011 119.543 119.600 -0.112 0.000 2.229 138 M HA -0.014 4.466 4.480 -0.001 0.000 0.264 138 M C 1.971 178.080 176.300 -0.317 0.000 1.063 138 M CA 1.228 56.418 55.300 -0.184 0.000 1.114 138 M CB -1.305 31.215 32.600 -0.135 0.000 1.387 138 M HN 0.671 nan 8.290 nan 0.000 0.420 139 A N 0.558 123.172 122.820 -0.343 0.000 1.898 139 A HA 0.040 4.360 4.320 -0.001 0.000 0.216 139 A C 2.435 179.701 177.584 -0.529 0.000 1.181 139 A CA 1.908 53.628 52.037 -0.528 0.000 0.620 139 A CB -0.830 17.810 19.000 -0.599 0.000 0.819 139 A HN 0.465 nan 8.150 nan 0.000 0.442 140 A N -1.179 121.321 122.820 -0.533 0.000 2.019 140 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 140 A C 2.068 179.214 177.584 -0.730 0.000 1.164 140 A CA 1.502 52.973 52.037 -0.942 0.000 0.644 140 A CB -0.406 17.927 19.000 -1.112 0.000 0.805 140 A HN 0.528 nan 8.150 nan 0.000 0.449 141 Q N -0.583 118.867 119.800 -0.584 0.000 2.167 141 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 141 Q C 2.129 177.509 176.000 -1.032 0.000 0.970 141 Q CA 1.886 57.292 55.803 -0.661 0.000 0.855 141 Q CB -0.736 27.746 28.738 -0.427 0.000 0.911 141 Q HN 0.680 nan 8.270 nan 0.000 0.438 142 T N 0.729 114.812 114.554 -0.785 0.000 2.684 142 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 142 T C 1.917 176.248 174.700 -0.616 0.000 1.036 142 T CA 1.873 63.576 62.100 -0.663 0.000 1.148 142 T CB -0.323 68.078 68.868 -0.779 0.000 0.863 142 T HN 0.319 nan 8.240 nan 0.000 0.436 143 T N 1.522 115.670 114.554 -0.677 0.000 2.746 143 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 143 T C 1.965 176.096 174.700 -0.948 0.000 1.039 143 T CA 1.254 62.884 62.100 -0.783 0.000 1.142 143 T CB -0.198 68.139 68.868 -0.884 0.000 0.866 143 T HN 0.395 nan 8.240 nan 0.000 0.444 144 K N 0.235 120.115 120.400 -0.866 0.000 2.074 144 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 144 K C 2.048 178.428 176.600 -0.367 0.000 1.048 144 K CA 1.741 57.619 56.287 -0.682 0.000 0.926 144 K CB -0.215 31.979 32.500 -0.510 0.000 0.713 144 K HN 0.604 nan 8.250 nan 0.000 0.444 145 H N -0.338 118.578 119.070 -0.256 0.000 2.387 145 H HA -0.066 4.490 4.556 -0.001 0.000 0.299 145 H C 1.995 177.253 175.328 -0.117 0.000 1.090 145 H CA 1.403 57.358 56.048 -0.154 0.000 1.332 145 H CB 0.185 29.857 29.762 -0.150 0.000 1.386 145 H HN 0.184 nan 8.280 nan 0.000 0.516 146 K N -0.048 120.331 120.400 -0.035 0.000 2.097 146 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 146 K C 1.570 178.258 176.600 0.148 0.000 1.050 146 K CA 0.984 57.289 56.287 0.031 0.000 0.938 146 K CB 0.059 32.562 32.500 0.004 0.000 0.718 146 K HN 0.324 nan 8.250 nan 0.000 0.442 147 W N 1.801 122.958 121.300 -0.239 0.000 2.518 147 W HA 0.009 4.669 4.660 -0.001 0.000 0.273 147 W C 1.656 178.093 176.519 -0.136 0.000 1.247 147 W CA 0.314 57.500 57.345 -0.265 0.000 1.288 147 W CB -0.497 28.604 29.460 -0.598 0.000 1.107 147 W HN 0.180 nan 8.180 nan 0.000 0.586 148 E N -0.028 120.227 120.200 0.092 0.000 2.072 148 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 148 E C 2.329 178.833 176.600 -0.160 0.000 0.985 148 E CA 1.392 57.817 56.400 0.041 0.000 0.801 148 E CB -0.324 29.421 29.700 0.074 0.000 0.750 148 E HN 0.089 nan 8.360 nan 0.000 0.452 149 A N 1.107 123.881 122.820 -0.078 0.000 1.969 149 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 149 A C 2.215 179.764 177.584 -0.059 0.000 1.169 149 A CA 1.342 53.322 52.037 -0.096 0.000 0.635 149 A CB -0.279 18.714 19.000 -0.012 0.000 0.810 149 A HN 0.257 nan 8.150 nan 0.000 0.445 150 A N -1.658 121.161 122.820 -0.002 0.000 2.238 150 A HA 0.262 4.581 4.320 -0.001 0.000 0.208 150 A C 0.682 178.340 177.584 0.124 0.000 1.177 150 A CA 0.648 52.722 52.037 0.063 0.000 0.804 150 A CB -0.745 18.275 19.000 0.033 0.000 0.823 150 A HN 0.712 nan 8.150 nan 0.000 0.482 151 H N -2.527 116.577 119.070 0.057 0.000 2.713 151 H HA -0.143 4.413 4.556 -0.001 0.000 0.311 151 H C 1.025 176.373 175.328 0.033 0.000 1.175 151 H CA 0.400 56.483 56.048 0.058 0.000 1.143 151 H CB -2.265 27.513 29.762 0.027 0.000 1.434 151 H HN 0.193 nan 8.280 nan 0.000 0.418 152 V N -0.643 119.326 119.914 0.092 0.000 2.343 152 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 152 V C 2.503 178.646 176.094 0.081 0.000 1.051 152 V CA 2.121 64.403 62.300 -0.030 0.000 1.036 152 V CB -0.719 30.935 31.823 -0.281 0.000 0.654 152 V HN 0.805 nan 8.190 nan 0.000 0.451 153 A N 0.589 123.565 122.820 0.260 0.000 1.933 153 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 153 A C 2.164 179.743 177.584 -0.008 0.000 1.175 153 A CA 1.693 53.774 52.037 0.072 0.000 0.628 153 A CB -0.364 18.580 19.000 -0.093 0.000 0.814 153 A HN 0.662 nan 8.150 nan 0.000 0.444 154 E N 0.534 120.758 120.200 0.041 0.000 2.106 154 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 154 E C 1.875 178.466 176.600 -0.016 0.000 0.984 154 E CA 1.379 57.786 56.400 0.011 0.000 0.806 154 E CB -0.756 28.966 29.700 0.037 0.000 0.750 154 E HN 0.816 nan 8.360 nan 0.000 0.458 155 Q N -0.009 119.780 119.800 -0.019 0.000 2.079 155 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 155 Q C 2.191 178.165 176.000 -0.043 0.000 0.974 155 Q CA 0.791 56.569 55.803 -0.042 0.000 0.840 155 Q CB -0.070 28.623 28.738 -0.074 0.000 0.898 155 Q HN 0.156 nan 8.270 nan 0.000 0.430 156 L N 0.711 121.893 121.223 -0.068 0.000 2.056 156 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 156 L C 2.361 179.241 176.870 0.017 0.000 1.078 156 L CA 1.627 56.440 54.840 -0.045 0.000 0.749 156 L CB -0.953 41.040 42.059 -0.109 0.000 0.901 156 L HN 0.168 nan 8.230 nan 0.000 0.433 157 R N -0.411 120.067 120.500 -0.037 0.000 2.105 157 R HA -0.192 4.148 4.340 -0.001 0.000 0.239 157 R C 2.136 178.383 176.300 -0.088 0.000 1.135 157 R CA 1.501 57.560 56.100 -0.069 0.000 0.967 157 R CB -0.110 30.137 30.300 -0.090 0.000 0.861 157 R HN 0.348 nan 8.270 nan 0.000 0.442 158 A N -0.129 122.663 122.820 -0.047 0.000 1.930 158 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 158 A C 1.946 179.520 177.584 -0.016 0.000 1.175 158 A CA 1.206 53.216 52.037 -0.046 0.000 0.627 158 A CB -0.760 18.228 19.000 -0.021 0.000 0.815 158 A HN 0.613 nan 8.150 nan 0.000 0.443 159 Y N 0.494 120.754 120.300 -0.068 0.000 2.114 159 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 159 Y C 1.911 177.807 175.900 -0.008 0.000 1.143 159 Y CA 1.957 60.035 58.100 -0.036 0.000 1.135 159 Y CB -0.330 38.088 38.460 -0.069 0.000 0.980 159 Y HN 0.200 nan 8.280 nan 0.000 0.499 160 L N -0.132 121.009 121.223 -0.138 0.000 2.109 160 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 160 L C 2.167 178.914 176.870 -0.204 0.000 1.086 160 L CA 1.634 56.383 54.840 -0.151 0.000 0.760 160 L CB -0.427 41.664 42.059 0.053 0.000 0.910 160 L HN 0.257 nan 8.230 nan 0.000 0.437 161 E N -0.508 119.466 120.200 -0.376 0.000 2.371 161 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 161 E C 1.676 178.108 176.600 -0.280 0.000 1.012 161 E CA 0.557 56.584 56.400 -0.622 0.000 0.860 161 E CB 0.168 29.397 29.700 -0.784 0.000 0.811 161 E HN 0.521 nan 8.360 nan 0.000 0.502 162 G N 0.575 109.255 108.800 -0.201 0.000 2.601 162 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.214 162 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.214 162 G C 1.350 176.209 174.900 -0.069 0.000 2.067 162 G CA 0.395 45.431 45.100 -0.107 0.000 0.774 162 G HN 0.018 nan 8.290 nan 0.000 0.729 163 T N 0.537 115.064 114.554 -0.045 0.000 2.649 163 T HA -0.303 4.047 4.350 -0.001 0.000 0.268 163 T C 2.297 177.019 174.700 0.038 0.000 1.036 163 T CA 1.773 63.924 62.100 0.085 0.000 1.157 163 T CB -0.794 68.153 68.868 0.132 0.000 0.861 163 T HN 0.388 nan 8.240 nan 0.000 0.445 164 c N 0.995 119.358 118.600 -0.394 0.000 2.413 164 c HA -0.085 4.484 4.570 -0.001 0.000 0.277 164 c C 2.804 176.897 174.090 0.004 0.000 1.228 164 c CA 0.898 57.065 56.329 -0.269 0.000 1.731 164 c CB -1.276 40.924 42.510 -0.517 0.000 2.042 164 c HN 0.426 nan 8.230 nan 0.000 0.468 165 V N 0.966 120.876 119.914 -0.006 0.000 2.343 165 V HA -0.208 3.912 4.120 -0.001 0.000 0.247 165 V C 2.436 178.543 176.094 0.022 0.000 1.051 165 V CA 2.514 64.843 62.300 0.049 0.000 1.036 165 V CB -0.925 30.958 31.823 0.100 0.000 0.654 165 V HN 0.763 nan 8.190 nan 0.000 0.451 166 E N -0.893 119.316 120.200 0.015 0.000 2.106 166 E HA -0.255 4.095 4.350 -0.001 0.000 0.192 166 E C 1.942 178.419 176.600 -0.205 0.000 0.984 166 E CA 1.785 58.143 56.400 -0.070 0.000 0.806 166 E CB -0.299 29.363 29.700 -0.064 0.000 0.750 166 E HN 0.672 nan 8.360 nan 0.000 0.458 167 W N 0.183 121.378 121.300 -0.176 0.000 2.523 167 W HA 0.068 4.727 4.660 -0.001 0.000 0.278 167 W C 2.004 178.146 176.519 -0.630 0.000 1.236 167 W CA 0.246 57.352 57.345 -0.398 0.000 1.306 167 W CB -0.333 28.954 29.460 -0.289 0.000 1.101 167 W HN 0.204 nan 8.180 nan 0.000 0.577 168 L N 1.305 122.468 121.223 -0.099 0.000 2.012 168 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 168 L C 2.269 179.013 176.870 -0.209 0.000 1.073 168 L CA 1.953 56.735 54.840 -0.096 0.000 0.748 168 L CB -0.832 41.218 42.059 -0.014 0.000 0.891 168 L HN -0.065 nan 8.230 nan 0.000 0.431 169 R N -0.772 119.632 120.500 -0.161 0.000 2.091 169 R HA -0.188 4.152 4.340 -0.001 0.000 0.238 169 R C 2.455 178.711 176.300 -0.073 0.000 1.136 169 R CA 1.667 57.725 56.100 -0.069 0.000 0.959 169 R CB -0.509 29.848 30.300 0.094 0.000 0.856 169 R HN 0.434 nan 8.270 nan 0.000 0.437 170 R N 0.187 120.558 120.500 -0.215 0.000 2.081 170 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 170 R C 1.705 177.950 176.300 -0.092 0.000 1.131 170 R CA 1.586 57.553 56.100 -0.222 0.000 0.960 170 R CB -0.233 29.792 30.300 -0.458 0.000 0.856 170 R HN 0.192 nan 8.270 nan 0.000 0.436 171 Y N 0.954 121.188 120.300 -0.111 0.000 2.242 171 Y HA -0.110 4.440 4.550 -0.001 0.000 0.291 171 Y C 2.170 177.771 175.900 -0.500 0.000 1.137 171 Y CA 0.677 58.633 58.100 -0.240 0.000 1.181 171 Y CB -0.632 37.676 38.460 -0.253 0.000 0.989 171 Y HN 0.052 nan 8.280 nan 0.000 0.527 172 L N -0.332 120.715 121.223 -0.294 0.000 2.131 172 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 172 L C 2.197 178.957 176.870 -0.184 0.000 1.092 172 L CA 1.370 55.959 54.840 -0.419 0.000 0.759 172 L CB -0.373 41.250 42.059 -0.726 0.000 0.903 172 L HN 0.224 nan 8.230 nan 0.000 0.435 173 E N -0.266 119.910 120.200 -0.040 0.000 2.028 173 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 173 E C 1.893 178.467 176.600 -0.042 0.000 0.984 173 E CA 0.982 57.395 56.400 0.021 0.000 0.800 173 E CB 0.013 29.735 29.700 0.038 0.000 0.758 173 E HN 0.412 nan 8.360 nan 0.000 0.448 174 N N 0.047 118.720 118.700 -0.045 0.000 2.244 174 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 174 N C 1.329 176.806 175.510 -0.054 0.000 1.016 174 N CA 1.209 54.265 53.050 0.010 0.000 0.866 174 N CB -0.124 38.444 38.487 0.134 0.000 0.980 174 N HN 0.143 nan 8.380 nan 0.000 0.430 175 G N 0.068 108.648 108.800 -0.368 0.000 3.707 175 G HA2 0.030 3.989 3.960 -0.001 0.000 0.286 175 G HA3 0.030 3.989 3.960 -0.001 0.000 0.286 175 G C 1.164 175.774 174.900 -0.484 0.000 1.112 175 G CA -0.361 44.301 45.100 -0.729 0.000 0.861 175 G HN 0.164 nan 8.290 nan 0.000 0.534 176 K N 1.429 121.686 120.400 -0.237 0.000 2.077 176 K HA -0.255 4.065 4.320 -0.001 0.000 0.213 176 K C 2.310 178.857 176.600 -0.087 0.000 1.051 176 K CA 2.215 58.430 56.287 -0.121 0.000 0.929 176 K CB -0.042 32.437 32.500 -0.034 0.000 0.715 176 K HN 0.551 nan 8.250 nan 0.000 0.451 177 E N -0.727 119.434 120.200 -0.065 0.000 2.208 177 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 177 E C 1.417 177.993 176.600 -0.039 0.000 0.988 177 E CA 1.612 57.997 56.400 -0.025 0.000 0.828 177 E CB -0.108 29.592 29.700 0.000 0.000 0.763 177 E HN 0.442 nan 8.360 nan 0.000 0.478 178 T N -0.906 113.600 114.554 -0.080 0.000 3.044 178 T HA 0.169 4.519 4.350 -0.001 0.000 0.255 178 T C 1.880 176.495 174.700 -0.143 0.000 1.073 178 T CA 0.180 62.223 62.100 -0.095 0.000 1.125 178 T CB -0.072 68.800 68.868 0.007 0.000 0.908 178 T HN 0.090 nan 8.240 nan 0.000 0.480 179 L N 0.038 121.156 121.223 -0.175 0.000 2.298 179 L HA 0.252 4.591 4.340 -0.001 0.000 0.209 179 L C 1.511 178.419 176.870 0.063 0.000 1.084 179 L CA 0.549 55.333 54.840 -0.093 0.000 0.816 179 L CB -0.276 41.590 42.059 -0.322 0.000 0.967 179 L HN 0.169 nan 8.230 nan 0.000 0.460 180 Q N 1.774 121.591 119.800 0.027 0.000 3.135 180 Q HA 0.203 4.543 4.340 -0.001 0.000 0.344 180 Q C -0.406 175.687 176.000 0.154 0.000 1.321 180 Q CA -0.166 55.726 55.803 0.147 0.000 1.050 180 Q CB 0.264 29.085 28.738 0.137 0.000 1.498 180 Q HN 0.346 nan 8.270 nan 0.000 0.503 181 R N -1.669 118.953 120.500 0.203 0.000 2.774 181 R HA 0.685 5.024 4.340 -0.001 0.000 0.272 181 R C -1.251 175.233 176.300 0.306 0.000 1.000 181 R CA -0.673 55.542 56.100 0.192 0.000 0.906 181 R CB 1.672 32.039 30.300 0.111 0.000 1.227 181 R HN -0.102 nan 8.270 nan 0.000 0.468 182 T N 1.180 115.893 114.554 0.265 0.000 2.928 182 T HA 0.310 4.660 4.350 -0.001 0.000 0.296 182 T C -1.628 173.243 174.700 0.284 0.000 1.000 182 T CA -0.753 61.539 62.100 0.320 0.000 0.989 182 T CB 1.387 70.397 68.868 0.236 0.000 1.005 182 T HN 0.479 nan 8.240 nan 0.000 0.442 183 D N 2.529 123.137 120.400 0.347 0.000 2.381 183 D HA 0.530 5.169 4.640 -0.001 0.000 0.235 183 D C -0.016 176.388 176.300 0.174 0.000 1.068 183 D CA -0.306 53.835 54.000 0.235 0.000 0.832 183 D CB 1.708 42.648 40.800 0.234 0.000 1.101 183 D HN 0.674 nan 8.370 nan 0.000 0.515 184 A N 4.057 126.939 122.820 0.104 0.000 2.407 184 A HA 0.446 4.766 4.320 -0.001 0.000 0.248 184 A C -2.109 175.456 177.584 -0.031 0.000 1.082 184 A CA -0.971 51.064 52.037 -0.003 0.000 0.785 184 A CB -0.031 18.999 19.000 0.049 0.000 1.020 184 A HN 0.324 nan 8.150 nan 0.000 0.489 185 P HA 0.153 nan 4.420 nan 0.000 0.271 185 P C -0.972 176.361 177.300 0.056 0.000 1.216 185 P CA 0.081 63.191 63.100 0.017 0.000 0.771 185 P CB 0.496 32.087 31.700 -0.183 0.000 0.864 186 K N 1.774 122.251 120.400 0.128 0.000 2.248 186 K HA 0.379 4.698 4.320 -0.001 0.000 0.281 186 K C 0.540 177.230 176.600 0.151 0.000 1.054 186 K CA -0.366 55.989 56.287 0.112 0.000 0.903 186 K CB 0.670 33.239 32.500 0.114 0.000 1.077 186 K HN 0.482 nan 8.250 nan 0.000 0.474 187 T N 0.294 114.913 114.554 0.109 0.000 2.888 187 T HA 0.508 4.858 4.350 -0.001 0.000 0.284 187 T C -0.482 174.310 174.700 0.154 0.000 1.017 187 T CA -0.897 61.258 62.100 0.092 0.000 1.022 187 T CB 1.315 70.176 68.868 -0.011 0.000 1.013 187 T HN 0.799 nan 8.240 nan 0.000 0.465 188 H N 0.380 119.496 119.070 0.077 0.000 2.967 188 H HA 0.509 5.065 4.556 -0.001 0.000 0.318 188 H C -1.885 173.511 175.328 0.114 0.000 1.375 188 H CA -1.309 54.760 56.048 0.035 0.000 1.132 188 H CB 1.166 30.940 29.762 0.020 0.000 1.848 188 H HN 0.651 nan 8.280 nan 0.000 0.524 189 M N 1.694 121.362 119.600 0.112 0.000 2.598 189 M HA 0.404 4.883 4.480 -0.001 0.000 0.317 189 M C -0.276 176.328 176.300 0.507 0.000 1.179 189 M CA -0.822 54.591 55.300 0.187 0.000 0.936 189 M CB 2.497 34.998 32.600 -0.166 0.000 1.713 189 M HN 0.801 nan 8.290 nan 0.000 0.460 190 T N -2.491 112.459 114.554 0.660 0.000 2.932 190 T HA 0.517 4.867 4.350 -0.001 0.000 0.289 190 T C -0.984 174.072 174.700 0.594 0.000 1.039 190 T CA -0.702 61.770 62.100 0.620 0.000 1.024 190 T CB 1.901 71.099 68.868 0.551 0.000 1.090 190 T HN 0.735 nan 8.240 nan 0.000 0.496 191 H N 1.177 120.323 119.070 0.125 0.000 2.744 191 H HA 0.360 4.915 4.556 -0.001 0.000 0.339 191 H C -1.402 173.599 175.328 -0.546 0.000 1.004 191 H CA -0.496 55.423 56.048 -0.214 0.000 1.257 191 H CB 1.162 30.654 29.762 -0.451 0.000 1.552 191 H HN 0.770 nan 8.280 nan 0.000 0.522 192 H N 2.621 121.517 119.070 -0.290 0.000 2.856 192 H HA 0.315 4.871 4.556 -0.001 0.000 0.355 192 H C -0.451 174.690 175.328 -0.311 0.000 1.079 192 H CA -0.515 55.422 56.048 -0.185 0.000 1.240 192 H CB 1.981 31.689 29.762 -0.090 0.000 1.701 192 H HN 0.741 nan 8.280 nan 0.000 0.527 193 A N 2.436 125.187 122.820 -0.116 0.000 2.477 193 A HA 0.200 4.519 4.320 -0.001 0.000 0.246 193 A C 1.000 178.510 177.584 -0.123 0.000 1.078 193 A CA -0.182 51.766 52.037 -0.148 0.000 0.770 193 A CB 0.372 19.328 19.000 -0.074 0.000 1.011 193 A HN 0.542 nan 8.150 nan 0.000 0.494 194 V N 1.966 121.774 119.914 -0.177 0.000 3.307 194 V HA 0.091 4.210 4.120 -0.001 0.000 0.253 194 V C 1.039 177.030 176.094 -0.171 0.000 1.149 194 V CA 1.832 64.038 62.300 -0.156 0.000 1.112 194 V CB -0.370 31.351 31.823 -0.169 0.000 0.777 194 V HN 1.155 nan 8.190 nan 0.000 0.464 195 S N -2.514 113.044 115.700 -0.235 0.000 2.755 195 S HA 0.291 4.760 4.470 -0.001 0.000 0.286 195 S C -0.118 174.351 174.600 -0.219 0.000 1.207 195 S CA -0.369 57.684 58.200 -0.245 0.000 0.892 195 S CB 1.101 64.052 63.200 -0.415 0.000 1.240 195 S HN -0.028 nan 8.310 nan 0.000 0.525 196 D N 0.695 121.014 120.400 -0.135 0.000 2.363 196 D HA 0.088 4.728 4.640 -0.001 0.000 0.226 196 D C 1.073 177.383 176.300 0.017 0.000 1.020 196 D CA 1.016 55.001 54.000 -0.024 0.000 0.892 196 D CB -0.147 40.686 40.800 0.055 0.000 0.900 196 D HN 0.712 nan 8.370 nan 0.000 0.531 197 H N -2.391 116.656 119.070 -0.039 0.000 3.398 197 H HA 0.412 4.967 4.556 -0.001 0.000 0.260 197 H C -0.117 175.174 175.328 -0.062 0.000 1.189 197 H CA -0.265 55.758 56.048 -0.041 0.000 1.145 197 H CB 0.966 30.709 29.762 -0.032 0.000 1.599 197 H HN -0.032 nan 8.280 nan 0.000 0.615 198 E N 0.863 120.863 120.200 -0.333 0.000 2.367 198 E HA 0.740 5.090 4.350 -0.001 0.000 0.273 198 E C -1.338 175.101 176.600 -0.268 0.000 0.903 198 E CA -1.117 55.136 56.400 -0.245 0.000 0.764 198 E CB 3.000 32.550 29.700 -0.251 0.000 1.252 198 E HN 0.365 nan 8.360 nan 0.000 0.446 199 A N 1.187 123.822 122.820 -0.308 0.000 2.475 199 A HA 0.607 4.927 4.320 -0.001 0.000 0.301 199 A C -0.740 176.581 177.584 -0.439 0.000 1.059 199 A CA -0.653 51.122 52.037 -0.436 0.000 0.710 199 A CB 1.767 20.360 19.000 -0.678 0.000 1.288 199 A HN 0.432 nan 8.150 nan 0.000 0.408 200 T N 2.681 117.004 114.554 -0.386 0.000 2.780 200 T HA 0.475 4.824 4.350 -0.001 0.000 0.294 200 T C -0.503 174.007 174.700 -0.316 0.000 0.949 200 T CA -0.010 61.906 62.100 -0.307 0.000 1.074 200 T CB 0.110 68.868 68.868 -0.184 0.000 0.910 200 T HN 0.319 nan 8.240 nan 0.000 0.501 201 L N 3.962 124.990 121.223 -0.324 0.000 2.296 201 L HA 0.555 4.894 4.340 -0.001 0.000 0.286 201 L C 0.312 177.249 176.870 0.111 0.000 1.023 201 L CA -0.326 54.462 54.840 -0.086 0.000 0.812 201 L CB 1.107 42.931 42.059 -0.392 0.000 1.223 201 L HN 0.545 nan 8.230 nan 0.000 0.421 202 R N 2.693 123.414 120.500 0.368 0.000 2.513 202 R HA 0.503 4.842 4.340 -0.001 0.000 0.301 202 R C -1.332 175.201 176.300 0.387 0.000 0.968 202 R CA -0.412 55.849 56.100 0.267 0.000 0.872 202 R CB 1.513 31.717 30.300 -0.160 0.000 1.177 202 R HN 0.710 nan 8.270 nan 0.000 0.444 203 c N 6.344 125.164 118.600 0.366 0.000 2.285 203 c HA 0.561 5.131 4.570 -0.001 0.000 0.335 203 c C -0.943 173.127 174.090 -0.034 0.000 1.267 203 c CA -0.554 55.819 56.329 0.073 0.000 1.762 203 c CB -0.607 41.719 42.510 -0.306 0.000 2.365 203 c HN 0.882 nan 8.230 nan 0.000 0.527 204 W N 4.168 125.373 121.300 -0.159 0.000 2.551 204 W HA 0.635 5.294 4.660 -0.001 0.000 0.330 204 W C -0.090 176.383 176.519 -0.077 0.000 1.063 204 W CA -0.368 56.903 57.345 -0.122 0.000 1.222 204 W CB 1.660 30.826 29.460 -0.490 0.000 1.349 204 W HN 0.911 nan 8.180 nan 0.000 0.536 205 A N 4.258 127.299 122.820 0.369 0.000 2.353 205 A HA 0.865 5.185 4.320 -0.001 0.000 0.299 205 A C -1.499 176.437 177.584 0.586 0.000 1.089 205 A CA -0.571 51.659 52.037 0.321 0.000 0.736 205 A CB 0.698 19.729 19.000 0.052 0.000 1.195 205 A HN 0.675 nan 8.150 nan 0.000 0.447 206 L N 1.204 122.715 121.223 0.480 0.000 2.333 206 L HA 0.650 4.989 4.340 -0.001 0.000 0.263 206 L C 0.999 178.046 176.870 0.295 0.000 1.014 206 L CA -0.682 54.386 54.840 0.379 0.000 0.820 206 L CB 2.031 44.247 42.059 0.262 0.000 1.352 206 L HN 0.990 nan 8.230 nan 0.000 0.421 207 S N 1.200 116.962 115.700 0.102 0.000 3.635 207 S HA -0.204 4.266 4.470 -0.001 0.000 0.328 207 S C -0.328 174.339 174.600 0.112 0.000 1.135 207 S CA 0.833 59.063 58.200 0.050 0.000 0.942 207 S CB -1.257 61.984 63.200 0.069 0.000 0.930 207 S HN 0.508 nan 8.310 nan 0.000 0.512 208 F N -0.428 119.589 119.950 0.112 0.000 2.483 208 F HA 0.851 5.379 4.527 0.001 0.000 0.329 208 F C -0.593 175.414 175.800 0.345 0.000 1.064 208 F CA -1.408 56.638 58.000 0.077 0.000 0.986 208 F CB 0.678 39.541 39.000 -0.230 0.000 1.218 208 F HN 0.134 nan 8.300 nan 0.000 0.484 209 Y N 2.590 123.163 120.300 0.455 0.000 2.436 209 Y HA 0.461 5.011 4.550 -0.000 0.000 0.327 209 Y C -2.933 173.281 175.900 0.523 0.000 1.138 209 Y CA -2.258 56.135 58.100 0.489 0.000 1.042 209 Y CB 2.327 40.974 38.460 0.312 0.000 1.302 209 Y HN 0.537 nan 8.280 nan 0.000 0.439 210 P HA 0.208 nan 4.420 nan 0.000 0.289 210 P C -0.107 177.154 177.300 -0.066 0.000 1.299 210 P CA 0.397 63.054 63.100 -0.738 0.000 0.766 210 P CB 1.038 32.369 31.700 -0.614 0.000 1.226 211 A N -0.806 121.782 122.820 -0.387 0.000 2.015 211 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 211 A C 1.158 178.730 177.584 -0.019 0.000 1.163 211 A CA 1.106 52.886 52.037 -0.428 0.000 0.646 211 A CB -1.134 17.197 19.000 -1.114 0.000 0.806 211 A HN 0.609 nan 8.150 nan 0.000 0.448 212 E N -0.054 120.067 120.200 -0.132 0.000 2.417 212 E HA 0.402 4.752 4.350 -0.001 0.000 0.261 212 E C -0.561 175.971 176.600 -0.114 0.000 1.000 212 E CA 0.384 56.700 56.400 -0.139 0.000 0.919 212 E CB -0.010 29.572 29.700 -0.197 0.000 0.955 212 E HN 0.416 nan 8.360 nan 0.000 0.455 213 I N 2.950 123.458 120.570 -0.103 0.000 2.908 213 I HA 0.354 4.524 4.170 -0.001 0.000 0.300 213 I C -1.377 174.664 176.117 -0.127 0.000 1.385 213 I CA -0.340 60.873 61.300 -0.146 0.000 1.004 213 I CB 2.283 40.076 38.000 -0.345 0.000 1.309 213 I HN 0.476 nan 8.210 nan 0.000 0.449 214 T N 6.570 121.050 114.554 -0.122 0.000 2.824 214 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 214 T C -1.208 173.433 174.700 -0.099 0.000 0.993 214 T CA -0.403 61.641 62.100 -0.094 0.000 0.967 214 T CB 1.420 70.243 68.868 -0.074 0.000 0.960 214 T HN 0.186 nan 8.240 nan 0.000 0.441 215 L N 3.134 124.304 121.223 -0.088 0.000 2.356 215 L HA 0.701 5.040 4.340 -0.001 0.000 0.277 215 L C -0.012 176.813 176.870 -0.074 0.000 0.996 215 L CA -0.235 54.541 54.840 -0.106 0.000 0.822 215 L CB 1.831 43.830 42.059 -0.100 0.000 1.256 215 L HN 0.706 nan 8.230 nan 0.000 0.413 216 T N 1.617 116.115 114.554 -0.094 0.000 2.952 216 T HA 0.384 4.733 4.350 -0.001 0.000 0.305 216 T C -1.183 173.504 174.700 -0.022 0.000 1.064 216 T CA -0.478 61.615 62.100 -0.011 0.000 1.008 216 T CB 0.952 69.817 68.868 -0.005 0.000 1.078 216 T HN 0.308 nan 8.240 nan 0.000 0.459 217 W N 2.237 123.625 121.300 0.146 0.000 2.417 217 W HA 0.523 5.183 4.660 -0.000 0.000 0.317 217 W C 0.492 177.110 176.519 0.166 0.000 1.121 217 W CA -0.540 56.935 57.345 0.216 0.000 1.208 217 W CB 0.971 30.579 29.460 0.247 0.000 1.253 217 W HN 0.434 nan 8.180 nan 0.000 0.533 218 Q N 2.571 122.646 119.800 0.458 0.000 2.342 218 Q HA 0.470 4.810 4.340 -0.001 0.000 0.267 218 Q C -0.603 175.479 176.000 0.137 0.000 1.038 218 Q CA -1.219 54.712 55.803 0.213 0.000 0.832 218 Q CB 2.618 31.402 28.738 0.076 0.000 1.323 218 Q HN 0.359 nan 8.270 nan 0.000 0.448 219 R N 2.009 122.454 120.500 -0.091 0.000 2.360 219 R HA 0.131 4.470 4.340 -0.001 0.000 0.318 219 R C -1.024 175.167 176.300 -0.180 0.000 0.950 219 R CA -0.241 55.617 56.100 -0.404 0.000 0.837 219 R CB 0.584 30.548 30.300 -0.561 0.000 1.165 219 R HN 0.625 nan 8.270 nan 0.000 0.458 220 D N 3.841 124.166 120.400 -0.126 0.000 2.702 220 D HA -0.208 4.432 4.640 -0.001 0.000 0.233 220 D C 0.875 177.164 176.300 -0.017 0.000 1.164 220 D CA 2.019 55.995 54.000 -0.040 0.000 0.638 220 D CB -0.975 39.799 40.800 -0.042 0.000 1.041 220 D HN 1.059 nan 8.370 nan 0.000 0.422 221 G N -0.836 107.965 108.800 0.002 0.000 2.253 221 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.251 221 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.251 221 G C 0.045 174.921 174.900 -0.040 0.000 0.998 221 G CA 0.341 45.430 45.100 -0.018 0.000 0.621 221 G HN 0.503 nan 8.290 nan 0.000 0.524 222 E N 1.513 121.693 120.200 -0.034 0.000 2.197 222 E HA 0.413 4.763 4.350 -0.001 0.000 0.281 222 E C -0.948 175.648 176.600 -0.006 0.000 0.995 222 E CA -0.841 55.543 56.400 -0.025 0.000 0.808 222 E CB 1.009 30.697 29.700 -0.021 0.000 1.093 222 E HN 0.203 nan 8.360 nan 0.000 0.394 223 D N 2.562 122.958 120.400 -0.007 0.000 2.455 223 D HA -0.020 4.620 4.640 -0.001 0.000 0.241 223 D C 0.262 176.602 176.300 0.067 0.000 1.138 223 D CA 0.387 54.404 54.000 0.027 0.000 0.877 223 D CB 0.668 41.472 40.800 0.006 0.000 1.187 223 D HN 0.219 nan 8.370 nan 0.000 0.451 224 Q N 1.703 121.584 119.800 0.134 0.000 2.268 224 Q HA 0.085 4.425 4.340 -0.001 0.000 0.289 224 Q C 1.099 177.183 176.000 0.139 0.000 0.893 224 Q CA -0.111 55.782 55.803 0.151 0.000 1.057 224 Q CB 0.271 29.153 28.738 0.240 0.000 1.173 224 Q HN 0.435 nan 8.270 nan 0.000 0.449 225 T N 1.043 115.657 114.554 0.101 0.000 2.620 225 T HA -0.258 4.091 4.350 -0.001 0.000 0.267 225 T C 1.620 176.361 174.700 0.068 0.000 1.044 225 T CA 1.749 63.897 62.100 0.080 0.000 1.161 225 T CB 0.119 69.015 68.868 0.047 0.000 0.862 225 T HN 0.464 nan 8.240 nan 0.000 0.438 226 Q N 0.385 120.217 119.800 0.054 0.000 2.291 226 Q HA -0.074 4.266 4.340 -0.001 0.000 0.206 226 Q C 1.321 177.349 176.000 0.046 0.000 0.976 226 Q CA 0.978 56.806 55.803 0.042 0.000 0.875 226 Q CB 0.071 28.829 28.738 0.032 0.000 0.927 226 Q HN 0.574 nan 8.270 nan 0.000 0.450 227 D N -0.256 120.181 120.400 0.062 0.000 2.395 227 D HA 0.059 4.698 4.640 -0.001 0.000 0.213 227 D C -0.263 176.071 176.300 0.056 0.000 1.110 227 D CA 0.220 54.250 54.000 0.051 0.000 0.835 227 D CB 0.741 41.573 40.800 0.052 0.000 0.965 227 D HN 0.022 nan 8.370 nan 0.000 0.505 228 T N 1.142 115.753 114.554 0.095 0.000 2.806 228 T HA 0.135 4.484 4.350 -0.001 0.000 0.290 228 T C 0.061 174.830 174.700 0.114 0.000 0.966 228 T CA -0.349 61.835 62.100 0.139 0.000 1.060 228 T CB 2.272 71.278 68.868 0.230 0.000 0.927 228 T HN -0.014 nan 8.240 nan 0.000 0.485 229 E N 3.103 123.387 120.200 0.141 0.000 2.130 229 E HA 0.369 4.719 4.350 -0.001 0.000 0.284 229 E C -1.228 175.425 176.600 0.088 0.000 1.018 229 E CA -0.700 55.771 56.400 0.119 0.000 0.817 229 E CB 0.477 30.290 29.700 0.187 0.000 1.078 229 E HN 0.295 nan 8.360 nan 0.000 0.396 230 L N 6.875 128.073 121.223 -0.043 0.000 2.319 230 L HA 0.297 4.637 4.340 -0.001 0.000 0.281 230 L C -0.686 175.999 176.870 -0.308 0.000 1.005 230 L CA -0.823 53.939 54.840 -0.130 0.000 0.828 230 L CB 1.414 43.441 42.059 -0.054 0.000 1.227 230 L HN 0.431 nan 8.230 nan 0.000 0.415 231 V N 1.695 121.240 119.914 -0.614 0.000 3.003 231 V HA 0.493 4.613 4.120 -0.001 0.000 0.305 231 V C 0.350 176.238 176.094 -0.343 0.000 1.078 231 V CA -0.791 61.145 62.300 -0.606 0.000 1.083 231 V CB 0.653 31.868 31.823 -1.013 0.000 1.039 231 V HN 0.722 nan 8.190 nan 0.000 0.481 232 E N 1.550 121.604 120.200 -0.243 0.000 2.384 232 E HA 0.157 4.507 4.350 -0.001 0.000 0.266 232 E C 0.339 176.876 176.600 -0.104 0.000 1.012 232 E CA 0.153 56.467 56.400 -0.143 0.000 0.901 232 E CB 0.523 30.159 29.700 -0.106 0.000 0.967 232 E HN 0.855 nan 8.360 nan 0.000 0.435 233 T N 4.061 118.588 114.554 -0.044 0.000 2.934 233 T HA 0.129 4.479 4.350 -0.001 0.000 0.306 233 T C 0.652 175.402 174.700 0.084 0.000 1.042 233 T CA 0.195 62.328 62.100 0.054 0.000 1.145 233 T CB 0.206 69.106 68.868 0.053 0.000 0.982 233 T HN 0.370 nan 8.240 nan 0.000 0.544 234 R N 2.927 123.529 120.500 0.171 0.000 2.725 234 R HA 0.546 4.886 4.340 -0.001 0.000 0.277 234 R C -3.315 173.129 176.300 0.241 0.000 0.987 234 R CA -2.447 53.754 56.100 0.168 0.000 0.901 234 R CB 1.534 31.885 30.300 0.085 0.000 1.207 234 R HN 0.281 nan 8.270 nan 0.000 0.463 235 P HA 0.083 nan 4.420 nan 0.000 0.276 235 P C 0.022 177.232 177.300 -0.150 0.000 1.230 235 P CA -0.131 62.881 63.100 -0.147 0.000 0.776 235 P CB 1.640 33.288 31.700 -0.086 0.000 0.888 236 A N 3.102 125.766 122.820 -0.260 0.000 2.067 236 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 236 A C 1.674 179.187 177.584 -0.119 0.000 1.156 236 A CA 1.410 53.363 52.037 -0.141 0.000 0.683 236 A CB -1.199 17.716 19.000 -0.142 0.000 0.808 236 A HN 0.700 nan 8.150 nan 0.000 0.455 237 G N -0.178 108.524 108.800 -0.163 0.000 2.201 237 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.212 237 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.212 237 G C 0.274 175.105 174.900 -0.115 0.000 0.994 237 G CA 0.767 45.799 45.100 -0.115 0.000 0.644 237 G HN 0.818 nan 8.290 nan 0.000 0.508 238 D N -0.399 119.916 120.400 -0.142 0.000 2.440 238 D HA 0.448 5.088 4.640 -0.001 0.000 0.216 238 D C 1.624 177.844 176.300 -0.135 0.000 1.150 238 D CA 0.460 54.392 54.000 -0.114 0.000 0.832 238 D CB -0.220 40.527 40.800 -0.088 0.000 0.992 238 D HN 1.548 nan 8.370 nan 0.000 0.502 239 G N 0.061 108.743 108.800 -0.197 0.000 2.175 239 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 239 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 239 G C 0.430 175.195 174.900 -0.225 0.000 0.982 239 G CA 0.456 45.441 45.100 -0.191 0.000 0.641 239 G HN 0.845 nan 8.290 nan 0.000 0.527 240 T N -1.880 112.478 114.554 -0.326 0.000 2.927 240 T HA 0.835 5.185 4.350 -0.001 0.000 0.286 240 T C -0.296 173.940 174.700 -0.774 0.000 1.040 240 T CA -0.932 60.981 62.100 -0.312 0.000 1.010 240 T CB 2.411 71.198 68.868 -0.135 0.000 1.177 240 T HN 0.405 nan 8.240 nan 0.000 0.546 241 F N -0.243 119.445 119.950 -0.436 0.000 2.618 241 F HA 0.657 5.183 4.527 -0.000 0.000 0.332 241 F C 0.418 175.646 175.800 -0.954 0.000 1.061 241 F CA -0.957 56.647 58.000 -0.660 0.000 0.974 241 F CB 2.380 40.962 39.000 -0.696 0.000 1.310 241 F HN 0.562 nan 8.300 nan 0.000 0.491 242 Q N 0.953 120.631 119.800 -0.202 0.000 2.421 242 Q HA 0.610 4.949 4.340 -0.001 0.000 0.280 242 Q C -1.483 174.748 176.000 0.384 0.000 1.085 242 Q CA -1.301 54.607 55.803 0.175 0.000 0.807 242 Q CB 3.772 32.669 28.738 0.264 0.000 1.405 242 Q HN 0.516 nan 8.270 nan 0.000 0.419 243 K N 1.425 122.119 120.400 0.490 0.000 2.578 243 K HA 0.437 4.757 4.320 -0.001 0.000 0.269 243 K C -1.974 174.701 176.600 0.125 0.000 0.941 243 K CA -0.578 55.838 56.287 0.215 0.000 0.847 243 K CB 1.821 34.461 32.500 0.233 0.000 1.397 243 K HN 0.740 nan 8.250 nan 0.000 0.422 244 W N 1.246 122.414 121.300 -0.221 0.000 2.975 244 W HA 0.838 5.498 4.660 -0.001 0.000 0.342 244 W C -1.803 174.587 176.519 -0.215 0.000 1.168 244 W CA -1.128 55.965 57.345 -0.420 0.000 1.141 244 W CB 1.417 30.209 29.460 -1.112 0.000 1.445 244 W HN 0.663 nan 8.180 nan 0.000 0.560 245 A N 1.351 124.396 122.820 0.374 0.000 2.393 245 A HA 0.866 5.185 4.320 -0.001 0.000 0.306 245 A C -1.360 176.656 177.584 0.720 0.000 1.050 245 A CA -0.578 51.737 52.037 0.464 0.000 0.724 245 A CB 1.316 20.485 19.000 0.280 0.000 1.248 245 A HN 1.242 nan 8.150 nan 0.000 0.424 246 A N 1.185 124.366 122.820 0.601 0.000 2.401 246 A HA 0.869 5.188 4.320 -0.001 0.000 0.310 246 A C -0.417 177.158 177.584 -0.015 0.000 1.075 246 A CA -0.181 52.019 52.037 0.272 0.000 0.746 246 A CB 1.457 20.507 19.000 0.083 0.000 1.277 246 A HN 2.206 nan 8.150 nan 0.000 0.425 247 V N -0.911 118.766 119.914 -0.396 0.000 2.962 247 V HA 0.876 4.995 4.120 -0.001 0.000 0.313 247 V C -0.702 175.131 176.094 -0.435 0.000 1.099 247 V CA -0.845 61.183 62.300 -0.452 0.000 0.971 247 V CB 1.428 32.834 31.823 -0.694 0.000 1.028 247 V HN 0.723 nan 8.190 nan 0.000 0.430 248 V N 2.862 122.584 119.914 -0.319 0.000 2.417 248 V HA 0.725 4.845 4.120 -0.001 0.000 0.291 248 V C -0.238 175.663 176.094 -0.322 0.000 1.024 248 V CA -0.366 61.755 62.300 -0.298 0.000 0.861 248 V CB 1.550 33.266 31.823 -0.179 0.000 0.985 248 V HN 0.804 nan 8.190 nan 0.000 0.436 249 V N 6.228 125.915 119.914 -0.379 0.000 2.876 249 V HA 0.477 4.597 4.120 -0.001 0.000 0.312 249 V C -2.556 173.415 176.094 -0.204 0.000 1.085 249 V CA -2.290 59.782 62.300 -0.379 0.000 0.945 249 V CB 2.735 34.100 31.823 -0.764 0.000 1.017 249 V HN 0.702 nan 8.190 nan 0.000 0.428 250 P HA 0.126 nan 4.420 nan 0.000 0.267 250 P C -0.288 176.987 177.300 -0.042 0.000 1.205 250 P CA 0.160 63.247 63.100 -0.021 0.000 0.765 250 P CB 0.313 32.033 31.700 0.033 0.000 0.828 251 S N 2.617 118.294 115.700 -0.038 0.000 2.575 251 S HA 0.278 4.747 4.470 -0.001 0.000 0.295 251 S C 1.604 176.202 174.600 -0.004 0.000 1.267 251 S CA 1.239 59.421 58.200 -0.031 0.000 1.074 251 S CB -0.590 62.601 63.200 -0.016 0.000 0.829 251 S HN 0.901 nan 8.310 nan 0.000 0.497 252 G N 2.972 111.766 108.800 -0.009 0.000 2.259 252 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 252 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 252 G C 0.460 175.378 174.900 0.030 0.000 1.001 252 G CA 0.031 45.135 45.100 0.007 0.000 0.627 252 G HN 0.626 nan 8.290 nan 0.000 0.501 253 Q N 0.116 119.945 119.800 0.047 0.000 2.246 253 Q HA 0.281 4.620 4.340 -0.001 0.000 0.202 253 Q C 1.751 177.872 176.000 0.203 0.000 0.883 253 Q CA 0.299 56.180 55.803 0.130 0.000 0.952 253 Q CB 0.235 29.097 28.738 0.206 0.000 1.078 253 Q HN 0.610 nan 8.270 nan 0.000 0.493 254 E N 0.884 121.125 120.200 0.068 0.000 2.130 254 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 254 E C 1.410 178.188 176.600 0.296 0.000 0.998 254 E CA 1.301 57.708 56.400 0.011 0.000 0.806 254 E CB 0.080 29.585 29.700 -0.325 0.000 0.738 254 E HN 0.281 nan 8.360 nan 0.000 0.459 255 Q N -0.179 119.769 119.800 0.248 0.000 2.436 255 Q HA 0.022 4.362 4.340 -0.001 0.000 0.209 255 Q C 1.547 177.703 176.000 0.260 0.000 0.965 255 Q CA 0.646 56.620 55.803 0.283 0.000 0.910 255 Q CB 0.089 28.935 28.738 0.180 0.000 0.980 255 Q HN 0.190 nan 8.270 nan 0.000 0.491 256 R N -0.956 119.690 120.500 0.244 0.000 2.235 256 R HA -0.004 4.336 4.340 -0.001 0.000 0.213 256 R C -0.181 176.153 176.300 0.057 0.000 1.059 256 R CA 0.522 56.680 56.100 0.098 0.000 0.997 256 R CB 0.180 30.449 30.300 -0.052 0.000 0.884 256 R HN 0.220 nan 8.270 nan 0.000 0.462 257 Y N 0.736 121.227 120.300 0.318 0.000 2.328 257 Y HA 0.192 4.742 4.550 0.000 0.000 0.337 257 Y C 0.430 176.700 175.900 0.618 0.000 1.008 257 Y CA -0.568 57.812 58.100 0.467 0.000 1.129 257 Y CB 1.777 40.476 38.460 0.397 0.000 1.185 257 Y HN -0.094 nan 8.280 nan 0.000 0.476 258 T N -0.414 114.531 114.554 0.652 0.000 2.893 258 T HA 0.491 4.840 4.350 -0.001 0.000 0.291 258 T C -0.941 173.797 174.700 0.064 0.000 1.028 258 T CA -0.895 61.385 62.100 0.300 0.000 0.995 258 T CB 1.329 70.284 68.868 0.146 0.000 1.051 258 T HN 0.726 nan 8.240 nan 0.000 0.470 259 c N 3.400 121.699 118.600 -0.501 0.000 2.355 259 c HA 0.618 5.188 4.570 -0.001 0.000 0.332 259 c C -0.489 173.253 174.090 -0.580 0.000 1.255 259 c CA -0.380 55.467 56.329 -0.803 0.000 1.792 259 c CB -0.587 41.198 42.510 -1.207 0.000 2.300 259 c HN 1.004 nan 8.230 nan 0.000 0.515 260 H N 4.217 123.094 119.070 -0.322 0.000 2.547 260 H HA 0.527 5.082 4.556 -0.001 0.000 0.342 260 H C -0.914 174.305 175.328 -0.182 0.000 1.048 260 H CA -0.342 55.592 56.048 -0.190 0.000 1.204 260 H CB 1.873 31.563 29.762 -0.120 0.000 1.493 260 H HN 0.513 nan 8.280 nan 0.000 0.511 261 V N 4.243 124.103 119.914 -0.090 0.000 2.487 261 V HA 0.215 4.334 4.120 -0.001 0.000 0.298 261 V C -0.333 175.722 176.094 -0.065 0.000 1.028 261 V CA -0.742 61.496 62.300 -0.105 0.000 0.860 261 V CB 1.964 33.705 31.823 -0.136 0.000 0.991 261 V HN 0.735 nan 8.190 nan 0.000 0.427 262 Q N 4.101 123.863 119.800 -0.063 0.000 2.330 262 Q HA 0.613 4.953 4.340 -0.001 0.000 0.269 262 Q C -1.066 174.917 176.000 -0.027 0.000 1.022 262 Q CA -0.555 55.222 55.803 -0.042 0.000 0.796 262 Q CB 2.509 31.217 28.738 -0.050 0.000 1.271 262 Q HN 0.817 nan 8.270 nan 0.000 0.450 263 H N 1.189 120.188 119.070 -0.118 0.000 3.079 263 H HA 0.027 4.582 4.556 -0.001 0.000 0.356 263 H C -0.006 175.281 175.328 -0.068 0.000 1.221 263 H CA -0.202 55.770 56.048 -0.128 0.000 1.185 263 H CB 1.772 31.427 29.762 -0.178 0.000 1.882 263 H HN 0.897 nan 8.280 nan 0.000 0.543 264 E N 1.857 121.810 120.200 -0.412 0.000 2.267 264 E HA -0.085 4.265 4.350 -0.001 0.000 0.197 264 E C 1.389 178.025 176.600 0.060 0.000 0.998 264 E CA 1.321 57.620 56.400 -0.167 0.000 0.830 264 E CB -0.178 29.380 29.700 -0.237 0.000 0.751 264 E HN 0.655 nan 8.360 nan 0.000 0.491 265 G N 1.126 110.130 108.800 0.340 0.000 2.534 265 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.217 265 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.217 265 G C 0.609 175.606 174.900 0.160 0.000 1.128 265 G CA 0.018 45.292 45.100 0.292 0.000 0.784 265 G HN 0.118 nan 8.290 nan 0.000 0.542 266 L N 0.746 122.051 121.223 0.136 0.000 2.276 266 L HA 0.268 4.608 4.340 -0.001 0.000 0.286 266 L C -1.231 175.663 176.870 0.041 0.000 1.061 266 L CA -1.823 53.056 54.840 0.064 0.000 0.807 266 L CB 1.893 43.977 42.059 0.042 0.000 1.177 266 L HN -0.087 nan 8.230 nan 0.000 0.429 267 P HA -0.078 nan 4.420 nan 0.000 0.218 267 P C -0.399 176.908 177.300 0.011 0.000 1.148 267 P CA 1.347 64.459 63.100 0.020 0.000 0.822 267 P CB 0.279 31.990 31.700 0.018 0.000 0.784 268 K N -1.865 118.539 120.400 0.007 0.000 2.508 268 K HA 0.424 4.743 4.320 -0.001 0.000 0.260 268 K C -2.833 173.765 176.600 -0.003 0.000 0.949 268 K CA -2.380 53.907 56.287 0.001 0.000 0.834 268 K CB 1.477 33.977 32.500 -0.001 0.000 1.365 268 K HN -0.293 nan 8.250 nan 0.000 0.437 269 P HA -0.003 nan 4.420 nan 0.000 0.265 269 P C -0.898 176.389 177.300 -0.023 0.000 1.187 269 P CA 0.122 63.218 63.100 -0.007 0.000 0.766 269 P CB 0.422 32.128 31.700 0.010 0.000 0.820 270 L N 2.493 123.685 121.223 -0.051 0.000 2.325 270 L HA 0.381 4.721 4.340 -0.001 0.000 0.279 270 L C 0.507 177.276 176.870 -0.168 0.000 1.054 270 L CA -0.207 54.579 54.840 -0.091 0.000 0.804 270 L CB 1.253 43.254 42.059 -0.097 0.000 1.200 270 L HN 0.289 nan 8.230 nan 0.000 0.436 271 T N 3.888 118.315 114.554 -0.211 0.000 2.779 271 T HA 0.605 4.955 4.350 -0.001 0.000 0.280 271 T C -0.397 174.113 174.700 -0.316 0.000 0.987 271 T CA -0.457 61.406 62.100 -0.395 0.000 0.966 271 T CB 1.340 69.994 68.868 -0.355 0.000 0.933 271 T HN 0.135 nan 8.240 nan 0.000 0.442 272 L N 3.460 124.454 121.223 -0.381 0.000 2.331 272 L HA 0.686 5.026 4.340 -0.001 0.000 0.275 272 L C 0.480 177.149 176.870 -0.334 0.000 1.022 272 L CA -0.525 54.121 54.840 -0.323 0.000 0.812 272 L CB 1.409 43.262 42.059 -0.343 0.000 1.257 272 L HN 0.449 nan 8.230 nan 0.000 0.435 273 R N 0.830 121.150 120.500 -0.300 0.000 2.867 273 R HA 0.302 4.641 4.340 -0.001 0.000 0.268 273 R C -0.805 175.337 176.300 -0.263 0.000 1.014 273 R CA -0.604 55.381 56.100 -0.192 0.000 0.946 273 R CB 1.351 31.620 30.300 -0.051 0.000 1.208 273 R HN 0.577 nan 8.270 nan 0.000 0.477 274 W N 1.225 122.597 121.300 0.121 0.000 3.400 274 W HA 0.116 4.776 4.660 -0.000 0.000 0.347 274 W C 0.211 176.764 176.519 0.057 0.000 1.218 274 W CA -0.019 57.387 57.345 0.101 0.000 1.837 274 W CB 0.521 30.061 29.460 0.134 0.000 1.067 274 W HN 0.529 nan 8.180 nan 0.000 0.701 275 E N 0.000 120.316 120.200 0.193 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.477 56.400 0.129 0.000 0.976 275 E CB 0.000 29.775 29.700 0.124 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440