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 2xk4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXYGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXRDL KPANVFLDGK DATA SEQUENCE QNVKLGDFGL XXXXXXXXXX XXXFVGTPYY MSPEQMNRMX XNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.683 174.600 0.138 0.000 1.055 3 S CA 0.000 58.279 58.200 0.131 0.000 1.107 3 S CB 0.000 63.250 63.200 0.083 0.000 0.593 4 R N 1.029 121.621 120.500 0.153 0.000 2.686 4 R HA 0.932 5.249 4.340 -0.038 0.000 0.286 4 R C 1.035 177.465 176.300 0.216 0.000 0.969 4 R CA 0.393 56.578 56.100 0.141 0.000 0.898 4 R CB 0.272 30.621 30.300 0.082 0.000 1.183 4 R HN 1.540 nan 8.270 nan 0.000 0.456 5 A N 0.624 123.551 122.820 0.179 0.000 1.948 5 A HA -0.230 4.067 4.320 -0.038 0.000 0.220 5 A C 1.803 179.533 177.584 0.243 0.000 1.177 5 A CA 2.148 54.313 52.037 0.213 0.000 0.636 5 A CB -0.353 18.670 19.000 0.038 0.000 0.815 5 A HN 0.984 nan 8.150 nan 0.000 0.449 6 E N -0.477 119.798 120.200 0.126 0.000 2.472 6 E HA -0.168 4.159 4.350 -0.038 0.000 0.200 6 E C 0.281 176.879 176.600 -0.004 0.000 1.046 6 E CA 0.972 57.409 56.400 0.061 0.000 0.871 6 E CB -0.306 29.415 29.700 0.034 0.000 0.806 6 E HN 0.493 nan 8.360 nan 0.000 0.533 7 D N -0.110 120.271 120.400 -0.033 0.000 2.371 7 D HA -0.019 4.598 4.640 -0.038 0.000 0.221 7 D C -0.447 175.531 176.300 -0.537 0.000 0.986 7 D CA 0.784 54.608 54.000 -0.293 0.000 0.899 7 D CB 0.021 40.583 40.800 -0.396 0.000 0.902 7 D HN 0.293 nan 8.370 nan 0.000 0.530 8 Y N -0.203 120.054 120.300 -0.071 0.000 2.545 8 Y HA 0.382 4.909 4.550 -0.038 0.000 0.348 8 Y C 0.057 175.824 175.900 -0.222 0.000 1.002 8 Y CA -1.200 56.783 58.100 -0.196 0.000 1.039 8 Y CB 1.801 40.059 38.460 -0.335 0.000 1.271 8 Y HN -0.360 nan 8.280 nan 0.000 0.467 9 E N 1.231 121.361 120.200 -0.117 0.000 2.199 9 E HA 0.548 4.875 4.350 -0.038 0.000 0.265 9 E C -1.629 174.813 176.600 -0.263 0.000 0.882 9 E CA -0.760 55.552 56.400 -0.147 0.000 0.759 9 E CB 1.469 31.107 29.700 -0.104 0.000 1.148 9 E HN 0.488 nan 8.360 nan 0.000 0.412 10 V N 6.635 126.398 119.914 -0.253 0.000 2.521 10 V HA -0.019 4.078 4.120 -0.038 0.000 0.286 10 V C 1.303 177.288 176.094 -0.183 0.000 1.034 10 V CA 0.395 62.523 62.300 -0.286 0.000 1.045 10 V CB 0.689 32.440 31.823 -0.118 0.000 0.974 10 V HN 0.835 nan 8.190 nan 0.000 0.480 11 L N 5.163 126.236 121.223 -0.250 0.000 2.130 11 L HA 0.213 4.530 4.340 -0.038 0.000 0.200 11 L C 0.427 177.328 176.870 0.051 0.000 1.075 11 L CA 0.941 55.707 54.840 -0.122 0.000 0.768 11 L CB -0.091 41.843 42.059 -0.209 0.000 0.933 11 L HN 0.836 nan 8.230 nan 0.000 0.451 12 Y N -4.188 116.061 120.300 -0.086 0.000 2.814 12 Y HA 0.374 4.901 4.550 -0.039 0.000 0.348 12 Y C -0.816 175.077 175.900 -0.011 0.000 1.245 12 Y CA -1.521 56.559 58.100 -0.033 0.000 1.086 12 Y CB 0.345 38.791 38.460 -0.022 0.000 1.373 12 Y HN -0.357 nan 8.280 nan 0.000 0.451 13 T N 2.450 117.147 114.554 0.239 0.000 2.780 13 T HA 0.391 4.718 4.350 -0.038 0.000 0.294 13 T C 0.979 175.831 174.700 0.253 0.000 0.949 13 T CA -0.227 61.976 62.100 0.172 0.000 1.074 13 T CB 0.673 69.639 68.868 0.164 0.000 0.910 13 T HN 0.658 nan 8.240 nan 0.000 0.501 14 I N 1.638 122.308 120.570 0.166 0.000 2.429 14 I HA 0.265 4.412 4.170 -0.038 0.000 0.247 14 I C 1.505 177.734 176.117 0.188 0.000 1.099 14 I CA 0.453 61.881 61.300 0.213 0.000 1.422 14 I CB 0.088 38.194 38.000 0.178 0.000 1.112 14 I HN 0.686 nan 8.210 nan 0.000 0.430 15 G N -0.874 108.026 108.800 0.166 0.000 2.708 15 G HA2 0.731 4.668 3.960 -0.038 0.000 0.289 15 G HA3 0.731 4.668 3.960 -0.038 0.000 0.289 15 G C -1.033 173.951 174.900 0.140 0.000 1.416 15 G CA 0.395 45.588 45.100 0.154 0.000 0.829 15 G HN 0.209 nan 8.290 nan 0.000 0.480 20 G N 1.142 109.961 108.800 0.032 0.000 2.641 20 G HA2 0.049 3.986 3.960 -0.038 0.000 0.254 20 G HA3 0.049 3.986 3.960 -0.038 0.000 0.254 20 G C -0.007 174.933 174.900 0.066 0.000 1.315 20 G CA 0.162 45.277 45.100 0.025 0.000 0.907 20 G HN 1.874 nan 8.290 nan 0.000 0.572 21 R N -1.797 118.751 120.500 0.080 0.000 2.758 21 R HA 0.715 5.032 4.340 -0.038 0.000 0.265 21 R C -0.340 176.060 176.300 0.167 0.000 1.016 21 R CA -0.383 55.791 56.100 0.124 0.000 1.040 21 R CB 1.396 31.773 30.300 0.130 0.000 1.152 21 R HN 1.124 nan 8.270 nan 0.000 0.503 22 C N 1.397 120.803 119.300 0.177 0.000 2.351 22 C HA 0.473 4.910 4.460 -0.038 0.000 0.326 22 C C -0.882 174.207 174.990 0.164 0.000 1.272 22 C CA -0.183 58.950 59.018 0.191 0.000 1.650 22 C CB 0.838 28.676 27.740 0.164 0.000 2.257 22 C HN 0.873 nan 8.230 nan 0.000 0.505 23 Q N 3.359 123.254 119.800 0.159 0.000 2.372 23 Q HA 0.368 4.685 4.340 -0.038 0.000 0.273 23 Q C -1.293 174.544 176.000 -0.271 0.000 1.078 23 Q CA -0.624 55.162 55.803 -0.028 0.000 0.806 23 Q CB 2.549 31.316 28.738 0.048 0.000 1.332 23 Q HN 0.749 nan 8.270 nan 0.000 0.435 24 K N 2.975 123.093 120.400 -0.470 0.000 2.249 24 K HA 0.489 4.786 4.320 -0.038 0.000 0.280 24 K C -0.649 175.566 176.600 -0.641 0.000 1.033 24 K CA -0.139 55.768 56.287 -0.633 0.000 0.946 24 K CB 0.474 32.413 32.500 -0.936 0.000 1.005 24 K HN 0.620 nan 8.250 nan 0.000 0.469 25 I N -0.353 119.850 120.570 -0.611 0.000 3.074 25 I HA 0.564 4.711 4.170 -0.038 0.000 0.310 25 I C -1.370 174.507 176.117 -0.401 0.000 1.153 25 I CA -1.281 59.660 61.300 -0.597 0.000 0.993 25 I CB 2.234 39.671 38.000 -0.938 0.000 1.237 25 I HN 0.592 nan 8.210 nan 0.000 0.443 26 R N 3.069 123.397 120.500 -0.287 0.000 2.476 26 R HA 0.422 4.739 4.340 -0.038 0.000 0.305 26 R C -0.855 175.385 176.300 -0.101 0.000 0.965 26 R CA -0.786 55.206 56.100 -0.180 0.000 0.867 26 R CB 1.679 31.881 30.300 -0.164 0.000 1.176 26 R HN 0.866 nan 8.270 nan 0.000 0.447 27 R N 4.367 124.826 120.500 -0.069 0.000 2.370 27 R HA 0.038 4.355 4.340 -0.038 0.000 0.309 27 R C 0.204 176.380 176.300 -0.207 0.000 1.059 27 R CA 0.240 56.234 56.100 -0.176 0.000 0.981 27 R CB 0.750 30.966 30.300 -0.140 0.000 0.972 27 R HN 0.704 nan 8.270 nan 0.000 0.437 28 K N 1.562 121.805 120.400 -0.261 0.000 2.057 28 K HA -0.144 4.153 4.320 -0.038 0.000 0.207 28 K C 2.022 178.535 176.600 -0.145 0.000 1.049 28 K CA 1.982 58.163 56.287 -0.176 0.000 0.931 28 K CB 0.037 32.437 32.500 -0.167 0.000 0.714 28 K HN 0.749 nan 8.250 nan 0.000 0.440 29 S N 1.663 117.262 115.700 -0.168 0.000 2.387 29 S HA -0.184 4.263 4.470 -0.038 0.000 0.230 29 S C 1.281 175.830 174.600 -0.086 0.000 1.035 29 S CA 1.877 60.006 58.200 -0.118 0.000 1.014 29 S CB -0.241 62.887 63.200 -0.119 0.000 0.836 29 S HN 0.470 nan 8.310 nan 0.000 0.466 30 D N -1.762 118.585 120.400 -0.088 0.000 2.516 30 D HA 0.261 4.878 4.640 -0.038 0.000 0.241 30 D C 1.150 177.413 176.300 -0.062 0.000 1.246 30 D CA 0.381 54.344 54.000 -0.062 0.000 0.808 30 D CB -0.371 40.401 40.800 -0.046 0.000 1.147 30 D HN 0.622 nan 8.370 nan 0.000 0.527 31 G N 1.360 110.112 108.800 -0.081 0.000 2.162 31 G HA2 -0.368 3.568 3.960 -0.038 0.000 0.260 31 G HA3 -0.368 3.568 3.960 -0.038 0.000 0.260 31 G C 0.208 175.060 174.900 -0.080 0.000 0.976 31 G CA 0.371 45.424 45.100 -0.078 0.000 0.655 31 G HN 0.624 nan 8.290 nan 0.000 0.533 32 K N 0.701 121.051 120.400 -0.082 0.000 2.451 32 K HA 0.323 4.620 4.320 -0.038 0.000 0.280 32 K C 0.861 177.388 176.600 -0.121 0.000 1.020 32 K CA -0.447 55.788 56.287 -0.087 0.000 1.008 32 K CB 0.119 32.563 32.500 -0.094 0.000 0.917 32 K HN 0.087 nan 8.250 nan 0.000 0.478 33 I N 6.775 127.275 120.570 -0.117 0.000 2.416 33 I HA 0.173 4.320 4.170 -0.038 0.000 0.288 33 I C 0.290 176.295 176.117 -0.187 0.000 1.051 33 I CA 0.045 61.236 61.300 -0.180 0.000 1.375 33 I CB 0.028 37.918 38.000 -0.184 0.000 1.407 33 I HN 0.656 nan 8.210 nan 0.000 0.516 34 L N 6.349 127.412 121.223 -0.267 0.000 2.251 34 L HA 0.753 5.070 4.340 -0.038 0.000 0.244 34 L C -0.428 176.279 176.870 -0.273 0.000 1.095 34 L CA -1.036 53.654 54.840 -0.250 0.000 0.910 34 L CB 2.211 44.071 42.059 -0.332 0.000 1.516 34 L HN 0.402 nan 8.230 nan 0.000 0.429 35 V N -2.506 117.299 119.914 -0.181 0.000 3.040 35 V HA 0.768 4.865 4.120 -0.038 0.000 0.312 35 V C -1.967 174.084 176.094 -0.072 0.000 1.115 35 V CA -0.456 61.740 62.300 -0.173 0.000 0.998 35 V CB 2.079 33.888 31.823 -0.024 0.000 1.042 35 V HN 0.828 nan 8.190 nan 0.000 0.433 36 W N 1.187 122.413 121.300 -0.124 0.000 2.950 36 W HA 0.833 5.470 4.660 -0.039 0.000 0.340 36 W C -1.125 175.403 176.519 0.015 0.000 1.139 36 W CA -2.359 54.944 57.345 -0.070 0.000 1.188 36 W CB 1.317 30.713 29.460 -0.106 0.000 1.426 36 W HN 0.749 nan 8.180 nan 0.000 0.531 37 K N 1.761 122.334 120.400 0.289 0.000 2.185 37 K HA 0.270 4.567 4.320 -0.038 0.000 0.269 37 K C -0.801 175.809 176.600 0.017 0.000 0.987 37 K CA -0.512 55.869 56.287 0.157 0.000 0.865 37 K CB 1.480 34.040 32.500 0.100 0.000 1.090 37 K HN 0.641 nan 8.250 nan 0.000 0.450 38 E N 4.714 124.899 120.200 -0.025 0.000 2.092 38 E HA 0.219 4.546 4.350 -0.038 0.000 0.271 38 E C -1.565 174.913 176.600 -0.204 0.000 0.919 38 E CA -0.539 55.711 56.400 -0.251 0.000 0.760 38 E CB 0.897 30.522 29.700 -0.125 0.000 1.106 38 E HN 0.427 nan 8.360 nan 0.000 0.408 39 L N 4.697 125.757 121.223 -0.272 0.000 2.349 39 L HA 0.365 4.682 4.340 -0.038 0.000 0.278 39 L C -0.896 175.877 176.870 -0.161 0.000 0.996 39 L CA -0.767 53.989 54.840 -0.140 0.000 0.825 39 L CB 1.412 43.438 42.059 -0.055 0.000 1.243 39 L HN 0.482 nan 8.230 nan 0.000 0.412 40 D N 3.814 124.126 120.400 -0.146 0.000 2.336 40 D HA 0.032 4.649 4.640 -0.038 0.000 0.249 40 D C 0.077 176.294 176.300 -0.138 0.000 1.213 40 D CA 0.002 53.877 54.000 -0.208 0.000 0.870 40 D CB 0.795 41.493 40.800 -0.169 0.000 1.076 40 D HN 0.499 nan 8.370 nan 0.000 0.483 41 Y N 1.854 122.099 120.300 -0.093 0.000 2.485 41 Y HA 0.411 4.938 4.550 -0.039 0.000 0.260 41 Y C 1.762 177.632 175.900 -0.049 0.000 1.173 41 Y CA -0.390 57.670 58.100 -0.066 0.000 1.252 41 Y CB -0.091 38.329 38.460 -0.066 0.000 1.123 41 Y HN 0.273 nan 8.280 nan 0.000 0.524 42 G N 0.570 109.189 108.800 -0.301 0.000 2.442 42 G HA2 -0.253 3.684 3.960 -0.038 0.000 0.219 42 G HA3 -0.253 3.684 3.960 -0.038 0.000 0.219 42 G C 1.489 176.365 174.900 -0.039 0.000 1.141 42 G CA 1.215 46.201 45.100 -0.189 0.000 0.763 42 G HN 0.439 nan 8.290 nan 0.000 0.554 43 S N 0.277 115.960 115.700 -0.028 0.000 2.575 43 S HA 0.327 4.774 4.470 -0.038 0.000 0.215 43 S C 0.894 175.505 174.600 0.019 0.000 0.966 43 S CA -0.161 58.035 58.200 -0.006 0.000 0.911 43 S CB -0.010 63.181 63.200 -0.016 0.000 0.780 43 S HN 0.303 nan 8.310 nan 0.000 0.514 44 M N 2.065 121.696 119.600 0.051 0.000 2.255 44 M HA 0.180 4.637 4.480 -0.038 0.000 0.336 44 M C 0.896 177.223 176.300 0.045 0.000 1.135 44 M CA -0.276 55.057 55.300 0.054 0.000 1.145 44 M CB 0.815 33.463 32.600 0.081 0.000 1.473 44 M HN 0.138 nan 8.290 nan 0.000 0.462 45 T N -1.995 112.574 114.554 0.025 0.000 2.847 45 T HA 0.231 4.558 4.350 -0.038 0.000 0.279 45 T C 0.801 175.507 174.700 0.011 0.000 0.984 45 T CA -0.705 61.404 62.100 0.016 0.000 0.988 45 T CB 0.866 69.739 68.868 0.007 0.000 1.040 45 T HN 0.717 nan 8.240 nan 0.000 0.528 46 E N 0.475 120.678 120.200 0.004 0.000 2.077 46 E HA -0.129 4.198 4.350 -0.038 0.000 0.193 46 E C 2.493 179.086 176.600 -0.012 0.000 0.989 46 E CA 1.161 57.557 56.400 -0.006 0.000 0.800 46 E CB -0.468 29.229 29.700 -0.005 0.000 0.746 46 E HN 0.781 nan 8.360 nan 0.000 0.452 47 A N 1.714 124.529 122.820 -0.008 0.000 1.883 47 A HA -0.274 4.023 4.320 -0.038 0.000 0.217 47 A C 1.972 179.549 177.584 -0.012 0.000 1.186 47 A CA 1.729 53.760 52.037 -0.010 0.000 0.624 47 A CB -0.506 18.490 19.000 -0.007 0.000 0.822 47 A HN 0.194 nan 8.150 nan 0.000 0.444 48 E N -0.397 119.799 120.200 -0.007 0.000 2.077 48 E HA -0.198 4.129 4.350 -0.038 0.000 0.193 48 E C 2.080 178.671 176.600 -0.015 0.000 0.989 48 E CA 1.412 57.808 56.400 -0.005 0.000 0.800 48 E CB -0.165 29.538 29.700 0.005 0.000 0.746 48 E HN 0.583 nan 8.360 nan 0.000 0.452 49 K N 0.585 120.971 120.400 -0.024 0.000 2.147 49 K HA -0.207 4.090 4.320 -0.038 0.000 0.205 49 K C 2.199 178.759 176.600 -0.067 0.000 1.049 49 K CA 1.149 57.399 56.287 -0.062 0.000 0.936 49 K CB -0.011 32.438 32.500 -0.085 0.000 0.722 49 K HN -0.064 nan 8.250 nan 0.000 0.446 50 Q N 1.128 120.901 119.800 -0.046 0.000 2.050 50 Q HA -0.127 4.190 4.340 -0.038 0.000 0.202 50 Q C 1.858 177.836 176.000 -0.037 0.000 0.980 50 Q CA 1.899 57.677 55.803 -0.041 0.000 0.840 50 Q CB -0.087 28.634 28.738 -0.030 0.000 0.898 50 Q HN 0.470 nan 8.270 nan 0.000 0.424 51 M N -1.522 118.061 119.600 -0.028 0.000 2.562 51 M HA 0.081 4.538 4.480 -0.038 0.000 0.257 51 M C 1.448 177.733 176.300 -0.025 0.000 1.099 51 M CA 0.773 56.059 55.300 -0.023 0.000 1.099 51 M CB -0.093 32.499 32.600 -0.014 0.000 1.427 51 M HN 0.224 nan 8.290 nan 0.000 0.489 52 L N 1.220 122.423 121.223 -0.033 0.000 2.072 52 L HA 0.009 4.326 4.340 -0.038 0.000 0.205 52 L C 2.220 179.061 176.870 -0.049 0.000 1.079 52 L CA 1.417 56.235 54.840 -0.037 0.000 0.752 52 L CB -0.668 41.362 42.059 -0.048 0.000 0.906 52 L HN 0.152 nan 8.230 nan 0.000 0.436 53 V N -0.646 119.231 119.914 -0.061 0.000 2.332 53 V HA -0.281 3.816 4.120 -0.038 0.000 0.248 53 V C 2.610 178.672 176.094 -0.052 0.000 1.055 53 V CA 1.904 64.168 62.300 -0.061 0.000 1.038 53 V CB -0.739 31.047 31.823 -0.062 0.000 0.651 53 V HN 0.513 nan 8.190 nan 0.000 0.450 54 S N -0.643 115.031 115.700 -0.044 0.000 2.356 54 S HA -0.211 4.236 4.470 -0.038 0.000 0.223 54 S C 1.915 176.487 174.600 -0.047 0.000 1.032 54 S CA 1.585 59.761 58.200 -0.041 0.000 1.005 54 S CB -0.264 62.918 63.200 -0.031 0.000 0.867 54 S HN 0.696 nan 8.310 nan 0.000 0.449 55 E N 0.529 120.705 120.200 -0.040 0.000 2.058 55 E HA -0.128 4.199 4.350 -0.038 0.000 0.194 55 E C 2.122 178.680 176.600 -0.070 0.000 0.997 55 E CA 1.344 57.720 56.400 -0.040 0.000 0.801 55 E CB -0.254 29.435 29.700 -0.020 0.000 0.746 55 E HN 0.253 nan 8.360 nan 0.000 0.450 56 V N 1.765 121.635 119.914 -0.074 0.000 2.407 56 V HA -0.278 3.819 4.120 -0.038 0.000 0.248 56 V C 1.710 177.682 176.094 -0.203 0.000 1.055 56 V CA 1.984 64.215 62.300 -0.114 0.000 1.049 56 V CB -0.669 31.120 31.823 -0.057 0.000 0.662 56 V HN 0.295 nan 8.190 nan 0.000 0.455 57 N N -0.068 118.548 118.700 -0.140 0.000 2.166 57 N HA -0.183 4.534 4.740 -0.038 0.000 0.186 57 N C 1.710 177.122 175.510 -0.162 0.000 1.019 57 N CA 0.898 53.862 53.050 -0.144 0.000 0.856 57 N CB -0.190 38.248 38.487 -0.083 0.000 0.993 57 N HN 0.266 nan 8.380 nan 0.000 0.426 58 L N 1.041 122.186 121.223 -0.130 0.000 2.083 58 L HA -0.084 4.233 4.340 -0.038 0.000 0.209 58 L C 1.869 178.651 176.870 -0.146 0.000 1.083 58 L CA 1.370 56.145 54.840 -0.108 0.000 0.752 58 L CB -0.377 41.640 42.059 -0.070 0.000 0.899 58 L HN 0.231 nan 8.230 nan 0.000 0.433 59 L N -1.284 119.811 121.223 -0.212 0.000 2.156 59 L HA -0.152 4.165 4.340 -0.038 0.000 0.208 59 L C 2.943 179.566 176.870 -0.412 0.000 1.095 59 L CA 1.053 55.743 54.840 -0.251 0.000 0.770 59 L CB -0.855 41.063 42.059 -0.235 0.000 0.914 59 L HN 0.226 nan 8.230 nan 0.000 0.439 60 R N 0.690 120.811 120.500 -0.633 0.000 2.237 60 R HA -0.050 4.267 4.340 -0.038 0.000 0.219 60 R C 2.069 178.256 176.300 -0.187 0.000 1.080 60 R CA 1.527 57.264 56.100 -0.606 0.000 0.995 60 R CB -1.653 28.338 30.300 -0.514 0.000 0.875 60 R HN 0.590 nan 8.270 nan 0.000 0.462 61 E N -0.224 119.886 120.200 -0.150 0.000 2.024 61 E HA 0.474 4.801 4.350 -0.038 0.000 0.190 61 E C 1.734 178.310 176.600 -0.040 0.000 0.974 61 E CA 0.741 57.099 56.400 -0.071 0.000 0.810 61 E CB -1.049 28.614 29.700 -0.062 0.000 0.775 61 E HN 1.152 nan 8.360 nan 0.000 0.453 62 L N 1.803 123.000 121.223 -0.043 0.000 2.654 62 L HA 0.519 4.836 4.340 -0.038 0.000 0.271 62 L C 0.493 177.368 176.870 0.009 0.000 1.169 62 L CA 0.658 55.490 54.840 -0.013 0.000 0.947 62 L CB -1.009 41.037 42.059 -0.021 0.000 1.232 62 L HN 0.426 nan 8.230 nan 0.000 0.486 63 K N 2.952 123.370 120.400 0.031 0.000 2.463 63 K HA 0.655 4.952 4.320 -0.038 0.000 0.255 63 K C -1.454 175.203 176.600 0.095 0.000 0.942 63 K CA -0.698 55.611 56.287 0.037 0.000 0.814 63 K CB 0.957 33.461 32.500 0.005 0.000 1.122 63 K HN 1.014 nan 8.250 nan 0.000 0.425 64 H N 4.579 123.622 119.070 -0.045 0.000 3.121 64 H HA 0.134 4.667 4.556 -0.037 0.000 0.337 64 H C -2.389 172.879 175.328 -0.100 0.000 1.198 64 H CA -1.069 54.940 56.048 -0.065 0.000 1.274 64 H CB 2.333 32.062 29.762 -0.055 0.000 1.954 64 H HN 0.357 nan 8.280 nan 0.000 0.531 65 P HA -0.060 nan 4.420 nan 0.000 0.220 65 P C 0.093 177.318 177.300 -0.126 0.000 1.148 65 P CA 1.139 64.002 63.100 -0.396 0.000 0.803 65 P CB 0.376 31.402 31.700 -1.124 0.000 0.782 66 N N -0.796 118.008 118.700 0.173 0.000 2.279 66 N HA 0.238 4.955 4.740 -0.038 0.000 0.226 66 N C 0.009 175.592 175.510 0.122 0.000 1.126 66 N CA -0.114 53.033 53.050 0.162 0.000 0.846 66 N CB 0.191 38.779 38.487 0.168 0.000 1.050 66 N HN 0.161 nan 8.380 nan 0.000 0.502 67 I N 0.812 121.458 120.570 0.127 0.000 2.465 67 I HA 0.226 4.373 4.170 -0.038 0.000 0.291 67 I C -0.113 176.034 176.117 0.049 0.000 1.014 67 I CA -1.152 60.183 61.300 0.059 0.000 1.093 67 I CB 2.275 40.292 38.000 0.030 0.000 1.267 67 I HN -0.225 nan 8.210 nan 0.000 0.431 68 V N 5.620 125.553 119.914 0.031 0.000 2.625 68 V HA -0.092 4.005 4.120 -0.038 0.000 0.305 68 V C 0.586 176.694 176.094 0.024 0.000 1.055 68 V CA 0.361 62.660 62.300 -0.001 0.000 1.209 68 V CB 0.003 31.764 31.823 -0.105 0.000 0.877 68 V HN 0.612 nan 8.190 nan 0.000 0.489 69 R N 5.348 125.876 120.500 0.047 0.000 2.298 69 R HA 0.232 4.549 4.340 -0.038 0.000 0.310 69 R C -0.702 175.648 176.300 0.084 0.000 1.068 69 R CA -0.345 55.773 56.100 0.029 0.000 0.957 69 R CB 0.245 30.519 30.300 -0.043 0.000 1.003 69 R HN 0.632 nan 8.270 nan 0.000 0.454 70 Y N 4.367 124.628 120.300 -0.065 0.000 2.309 70 Y HA 0.162 4.689 4.550 -0.038 0.000 0.327 70 Y C -0.471 175.374 175.900 -0.092 0.000 1.172 70 Y CA 0.113 58.209 58.100 -0.006 0.000 1.280 70 Y CB 0.714 39.165 38.460 -0.015 0.000 1.234 70 Y HN 0.775 nan 8.280 nan 0.000 0.512 71 Y N 1.223 121.138 120.300 -0.642 0.000 2.664 71 Y HA 0.254 4.781 4.550 -0.038 0.000 0.278 71 Y C 0.012 175.492 175.900 -0.700 0.000 1.130 71 Y CA 0.303 58.116 58.100 -0.479 0.000 1.260 71 Y CB 0.830 39.164 38.460 -0.209 0.000 1.369 71 Y HN 0.599 nan 8.280 nan 0.000 0.499 72 D N -0.907 119.007 120.400 -0.811 0.000 2.648 72 D HA 0.269 4.886 4.640 -0.038 0.000 0.244 72 D C -1.517 174.672 176.300 -0.185 0.000 1.244 72 D CA -0.750 53.045 54.000 -0.343 0.000 0.772 72 D CB 1.399 42.197 40.800 -0.004 0.000 1.379 72 D HN 0.122 nan 8.370 nan 0.000 0.428 73 R N 1.689 122.244 120.500 0.092 0.000 2.561 73 R HA 0.764 5.081 4.340 -0.038 0.000 0.297 73 R C -1.011 175.369 176.300 0.133 0.000 0.969 73 R CA -0.785 55.413 56.100 0.164 0.000 0.879 73 R CB 1.230 31.672 30.300 0.236 0.000 1.178 73 R HN 0.330 nan 8.270 nan 0.000 0.445 74 I N 4.188 124.837 120.570 0.132 0.000 2.418 74 I HA 0.319 4.466 4.170 -0.038 0.000 0.287 74 I C -0.738 175.467 176.117 0.148 0.000 1.008 74 I CA -1.263 60.128 61.300 0.152 0.000 1.104 74 I CB 2.059 40.159 38.000 0.166 0.000 1.264 74 I HN 0.550 nan 8.210 nan 0.000 0.438 75 I N 5.519 126.160 120.570 0.117 0.000 2.315 75 I HA 0.175 4.322 4.170 -0.038 0.000 0.291 75 I C 0.163 176.365 176.117 0.143 0.000 1.006 75 I CA 0.099 61.465 61.300 0.110 0.000 1.265 75 I CB 0.755 38.788 38.000 0.056 0.000 1.387 75 I HN 0.429 nan 8.210 nan 0.000 0.475 76 D N 6.485 126.980 120.400 0.158 0.000 2.505 76 D HA 0.261 4.878 4.640 -0.038 0.000 0.242 76 D C 1.359 177.725 176.300 0.109 0.000 1.136 76 D CA -0.157 53.925 54.000 0.135 0.000 0.954 76 D CB 0.646 41.547 40.800 0.169 0.000 1.002 76 D HN 0.592 nan 8.370 nan 0.000 0.512 77 R N 1.522 122.099 120.500 0.129 0.000 2.193 77 R HA -0.142 4.175 4.340 -0.038 0.000 0.229 77 R C 2.003 178.337 176.300 0.058 0.000 1.110 77 R CA 2.112 58.299 56.100 0.145 0.000 0.988 77 R CB -1.603 28.769 30.300 0.120 0.000 0.871 77 R HN 0.590 nan 8.270 nan 0.000 0.458 78 T N -2.850 111.725 114.554 0.035 0.000 2.732 78 T HA -0.048 4.279 4.350 -0.038 0.000 0.261 78 T C 1.973 176.654 174.700 -0.031 0.000 1.040 78 T CA 1.505 63.610 62.100 0.009 0.000 1.145 78 T CB -0.791 68.090 68.868 0.020 0.000 0.866 78 T HN 0.628 nan 8.240 nan 0.000 0.427 79 N N 1.102 119.774 118.700 -0.046 0.000 2.314 79 N HA 0.265 4.982 4.740 -0.038 0.000 0.200 79 N C 1.196 176.569 175.510 -0.228 0.000 1.135 79 N CA 0.919 53.910 53.050 -0.097 0.000 0.835 79 N CB -0.940 37.514 38.487 -0.055 0.000 0.989 79 N HN 0.958 nan 8.380 nan 0.000 0.478 80 T N -3.179 111.196 114.554 -0.299 0.000 3.760 80 T HA -0.193 4.134 4.350 -0.038 0.000 0.366 80 T C -0.024 174.073 174.700 -1.005 0.000 0.761 80 T CA 1.128 62.743 62.100 -0.808 0.000 1.887 80 T CB -2.825 65.557 68.868 -0.811 0.000 1.811 80 T HN 0.475 nan 8.240 nan 0.000 0.749 81 T N 1.849 116.138 114.554 -0.442 0.000 2.807 81 T HA 0.677 5.004 4.350 -0.038 0.000 0.279 81 T C -0.300 174.245 174.700 -0.260 0.000 0.993 81 T CA -0.871 60.986 62.100 -0.405 0.000 0.970 81 T CB 1.688 70.254 68.868 -0.503 0.000 0.950 81 T HN 0.537 nan 8.240 nan 0.000 0.441 82 L N 4.009 125.101 121.223 -0.219 0.000 2.307 82 L HA 0.624 4.941 4.340 -0.038 0.000 0.284 82 L C -1.701 174.850 176.870 -0.530 0.000 1.023 82 L CA -0.587 54.130 54.840 -0.205 0.000 0.810 82 L CB 0.534 42.586 42.059 -0.012 0.000 1.231 82 L HN 0.578 nan 8.230 nan 0.000 0.423 83 Y N 5.547 125.713 120.300 -0.224 0.000 2.335 83 Y HA 0.563 5.090 4.550 -0.038 0.000 0.338 83 Y C -0.206 175.614 175.900 -0.134 0.000 0.977 83 Y CA -0.942 56.935 58.100 -0.371 0.000 1.114 83 Y CB 1.450 39.423 38.460 -0.813 0.000 1.182 83 Y HN 0.301 nan 8.280 nan 0.000 0.463 84 I N 4.883 125.505 120.570 0.087 0.000 2.330 84 I HA 0.266 4.413 4.170 -0.038 0.000 0.289 84 I C -0.382 175.825 176.117 0.149 0.000 1.001 84 I CA -0.845 60.540 61.300 0.141 0.000 1.193 84 I CB 0.942 39.034 38.000 0.154 0.000 1.345 84 I HN 0.285 nan 8.210 nan 0.000 0.461 85 V N 8.020 127.970 119.914 0.059 0.000 2.465 85 V HA 0.550 4.647 4.120 -0.038 0.000 0.279 85 V C 0.415 176.516 176.094 0.012 0.000 1.045 85 V CA -0.426 61.873 62.300 -0.002 0.000 0.938 85 V CB 1.380 33.111 31.823 -0.153 0.000 0.986 85 V HN 0.824 nan 8.190 nan 0.000 0.467 86 M N 2.591 122.219 119.600 0.047 0.000 2.716 86 M HA 0.687 5.144 4.480 -0.038 0.000 0.278 86 M C -0.481 175.889 176.300 0.116 0.000 1.281 86 M CA -0.945 54.454 55.300 0.166 0.000 0.814 86 M CB 2.138 34.789 32.600 0.086 0.000 1.719 86 M HN 0.665 nan 8.290 nan 0.000 0.457 87 E N 0.781 121.127 120.200 0.244 0.000 2.408 87 E HA 0.105 4.432 4.350 -0.038 0.000 0.259 87 E C -1.647 175.009 176.600 0.092 0.000 1.110 87 E CA -0.443 56.057 56.400 0.167 0.000 0.929 87 E CB 0.579 30.431 29.700 0.254 0.000 0.971 87 E HN 0.588 nan 8.360 nan 0.000 0.438 88 Y N 1.644 121.914 120.300 -0.051 0.000 2.326 88 Y HA 0.285 4.812 4.550 -0.038 0.000 0.337 88 Y C -1.070 174.831 175.900 0.003 0.000 1.023 88 Y CA -1.734 56.334 58.100 -0.052 0.000 1.143 88 Y CB 0.985 39.402 38.460 -0.072 0.000 1.183 88 Y HN 0.571 nan 8.280 nan 0.000 0.485 89 C N 7.839 126.871 119.300 -0.447 0.000 2.242 89 C HA 0.177 4.614 4.460 -0.038 0.000 0.317 89 C C 1.335 175.960 174.990 -0.609 0.000 1.087 89 C CA -0.466 58.331 59.018 -0.368 0.000 1.535 89 C CB -1.193 26.511 27.740 -0.059 0.000 1.893 89 C HN 0.990 nan 8.230 nan 0.000 0.426 90 E N 1.357 121.089 120.200 -0.779 0.000 2.265 90 E HA -0.113 4.214 4.350 -0.038 0.000 0.196 90 E C 1.759 178.265 176.600 -0.157 0.000 0.996 90 E CA 1.472 57.514 56.400 -0.596 0.000 0.832 90 E CB 0.026 29.577 29.700 -0.249 0.000 0.756 90 E HN 0.741 nan 8.360 nan 0.000 0.491 91 G N 0.463 109.215 108.800 -0.080 0.000 2.920 91 G HA2 0.323 4.260 3.960 -0.038 0.000 0.208 91 G HA3 0.323 4.260 3.960 -0.038 0.000 0.208 91 G C 0.829 175.757 174.900 0.047 0.000 1.159 91 G CA 0.113 45.219 45.100 0.010 0.000 0.784 91 G HN 0.630 nan 8.290 nan 0.000 0.535 92 G N 0.762 109.603 108.800 0.070 0.000 2.598 92 G HA2 -0.092 3.845 3.960 -0.038 0.000 0.244 92 G HA3 -0.092 3.845 3.960 -0.038 0.000 0.244 92 G C -0.321 174.664 174.900 0.142 0.000 1.302 92 G CA 0.098 45.287 45.100 0.149 0.000 0.903 92 G HN 0.859 nan 8.290 nan 0.000 0.575 93 D N -0.702 119.712 120.400 0.024 0.000 2.326 93 D HA 0.554 5.170 4.640 -0.038 0.000 0.251 93 D C 1.364 177.596 176.300 -0.113 0.000 1.023 93 D CA -0.866 52.984 54.000 -0.249 0.000 0.966 93 D CB 1.283 41.808 40.800 -0.460 0.000 1.156 93 D HN 0.514 nan 8.370 nan 0.000 0.494 94 L N 0.935 122.076 121.223 -0.138 0.000 2.217 94 L HA 0.083 4.400 4.340 -0.038 0.000 0.211 94 L C 2.260 179.130 176.870 -0.001 0.000 1.107 94 L CA 1.703 56.536 54.840 -0.011 0.000 0.783 94 L CB -1.073 40.987 42.059 0.001 0.000 0.919 94 L HN 0.667 nan 8.230 nan 0.000 0.442 95 A N -1.568 121.232 122.820 -0.034 0.000 1.908 95 A HA -0.208 4.089 4.320 -0.038 0.000 0.218 95 A C 2.409 179.996 177.584 0.004 0.000 1.181 95 A CA 2.091 54.121 52.037 -0.010 0.000 0.627 95 A CB -0.810 18.179 19.000 -0.017 0.000 0.818 95 A HN 0.472 nan 8.150 nan 0.000 0.445 96 S N -0.532 115.171 115.700 0.005 0.000 2.402 96 S HA -0.091 4.356 4.470 -0.038 0.000 0.229 96 S C 1.832 176.437 174.600 0.009 0.000 1.021 96 S CA 1.229 59.439 58.200 0.016 0.000 0.974 96 S CB -0.364 62.853 63.200 0.029 0.000 0.800 96 S HN 0.336 nan 8.310 nan 0.000 0.484 97 V N 1.974 121.893 119.914 0.008 0.000 2.343 97 V HA -0.148 3.949 4.120 -0.038 0.000 0.247 97 V C 2.039 178.136 176.094 0.006 0.000 1.051 97 V CA 1.501 63.797 62.300 -0.007 0.000 1.036 97 V CB -0.570 31.253 31.823 -0.000 0.000 0.654 97 V HN 0.441 nan 8.190 nan 0.000 0.451 98 I N -0.307 120.279 120.570 0.028 0.000 2.202 98 I HA -0.218 3.929 4.170 -0.038 0.000 0.242 98 I C 2.549 178.676 176.117 0.017 0.000 1.091 98 I CA 1.766 63.086 61.300 0.033 0.000 1.368 98 I CB -0.577 37.447 38.000 0.040 0.000 1.058 98 I HN 0.289 nan 8.210 nan 0.000 0.410 99 T N 0.590 115.150 114.554 0.011 0.000 2.720 99 T HA -0.255 4.072 4.350 -0.038 0.000 0.268 99 T C 1.930 176.630 174.700 -0.001 0.000 1.037 99 T CA 1.610 63.714 62.100 0.006 0.000 1.144 99 T CB -0.214 68.660 68.868 0.010 0.000 0.864 99 T HN 0.316 nan 8.240 nan 0.000 0.444 100 K N 0.649 121.047 120.400 -0.004 0.000 2.032 100 K HA -0.103 4.194 4.320 -0.038 0.000 0.209 100 K C 2.515 179.102 176.600 -0.023 0.000 1.048 100 K CA 1.625 57.904 56.287 -0.013 0.000 0.927 100 K CB -0.619 31.869 32.500 -0.019 0.000 0.712 100 K HN 0.358 nan 8.250 nan 0.000 0.441 101 G N -0.056 108.732 108.800 -0.019 0.000 2.422 101 G HA2 -0.204 3.733 3.960 -0.038 0.000 0.218 101 G HA3 -0.204 3.733 3.960 -0.038 0.000 0.218 101 G C 1.401 176.275 174.900 -0.044 0.000 1.146 101 G CA 1.269 46.353 45.100 -0.026 0.000 0.769 101 G HN 0.356 nan 8.290 nan 0.000 0.547 102 T N 1.022 115.562 114.554 -0.022 0.000 2.674 102 T HA -0.056 4.271 4.350 -0.038 0.000 0.265 102 T C 2.439 177.117 174.700 -0.037 0.000 1.039 102 T CA 1.272 63.356 62.100 -0.027 0.000 1.150 102 T CB -0.086 68.778 68.868 -0.006 0.000 0.864 102 T HN 0.097 nan 8.240 nan 0.000 0.427 103 K N 1.448 121.833 120.400 -0.026 0.000 2.097 103 K HA 0.008 4.305 4.320 -0.038 0.000 0.205 103 K C 1.935 178.514 176.600 -0.034 0.000 1.050 103 K CA 1.109 57.382 56.287 -0.023 0.000 0.938 103 K CB -0.207 32.286 32.500 -0.012 0.000 0.718 103 K HN 0.549 nan 8.250 nan 0.000 0.442 104 E N -0.014 120.159 120.200 -0.044 0.000 2.474 104 E HA 0.074 4.401 4.350 -0.038 0.000 0.195 104 E C -0.004 176.549 176.600 -0.077 0.000 1.039 104 E CA 0.242 56.612 56.400 -0.051 0.000 0.881 104 E CB 0.099 29.773 29.700 -0.043 0.000 0.970 104 E HN 0.273 nan 8.360 nan 0.000 0.486 105 R N 1.431 121.869 120.500 -0.105 0.000 3.336 105 R HA -0.203 4.114 4.340 -0.038 0.000 0.260 105 R C -0.048 176.119 176.300 -0.221 0.000 1.032 105 R CA 1.520 57.517 56.100 -0.172 0.000 0.693 105 R CB -3.258 26.960 30.300 -0.135 0.000 1.134 105 R HN 0.248 nan 8.270 nan 0.000 0.433 106 Q N 0.069 119.750 119.800 -0.198 0.000 2.303 106 Q HA 0.634 4.951 4.340 -0.038 0.000 0.267 106 Q C -0.813 175.130 176.000 -0.095 0.000 1.011 106 Q CA -0.872 54.836 55.803 -0.159 0.000 0.740 106 Q CB 0.852 29.544 28.738 -0.078 0.000 1.250 106 Q HN 0.473 nan 8.270 nan 0.000 0.458 107 Y N 2.222 122.526 120.300 0.006 0.000 2.550 107 Y HA 0.168 4.695 4.550 -0.038 0.000 0.343 107 Y C 0.276 176.211 175.900 0.058 0.000 1.245 107 Y CA -0.021 58.108 58.100 0.049 0.000 1.462 107 Y CB 0.408 38.894 38.460 0.042 0.000 1.340 107 Y HN 0.549 nan 8.280 nan 0.000 0.604 108 L N 2.392 123.809 121.223 0.323 0.000 2.399 108 L HA 0.218 4.535 4.340 -0.038 0.000 0.266 108 L C 0.093 177.133 176.870 0.284 0.000 1.114 108 L CA -0.738 54.235 54.840 0.222 0.000 0.804 108 L CB 0.325 42.521 42.059 0.228 0.000 1.146 108 L HN 0.517 nan 8.230 nan 0.000 0.451 109 D N 0.954 121.480 120.400 0.211 0.000 2.443 109 D HA -0.073 4.544 4.640 -0.038 0.000 0.239 109 D C 0.913 177.396 176.300 0.304 0.000 1.136 109 D CA 0.223 54.347 54.000 0.208 0.000 0.879 109 D CB 0.999 41.902 40.800 0.172 0.000 1.195 109 D HN 0.594 nan 8.370 nan 0.000 0.443 110 E N 1.577 121.937 120.200 0.267 0.000 2.118 110 E HA -0.235 4.092 4.350 -0.038 0.000 0.195 110 E C 1.162 177.860 176.600 0.163 0.000 0.992 110 E CA 1.175 57.733 56.400 0.263 0.000 0.804 110 E CB 0.265 30.091 29.700 0.211 0.000 0.741 110 E HN 0.343 nan 8.360 nan 0.000 0.458 111 E N -0.093 120.226 120.200 0.197 0.000 2.085 111 E HA -0.206 4.121 4.350 -0.038 0.000 0.194 111 E C 1.846 178.574 176.600 0.213 0.000 0.994 111 E CA 0.973 57.514 56.400 0.236 0.000 0.801 111 E CB -0.381 29.482 29.700 0.272 0.000 0.743 111 E HN 0.371 nan 8.360 nan 0.000 0.453 112 F N 1.294 121.297 119.950 0.088 0.000 2.146 112 F HA -0.180 4.324 4.527 -0.038 0.000 0.298 112 F C 2.244 178.044 175.800 -0.000 0.000 1.096 112 F CA 0.900 58.934 58.000 0.055 0.000 1.275 112 F CB -0.262 38.772 39.000 0.056 0.000 1.008 112 F HN -0.217 nan 8.300 nan 0.000 0.480 113 V N 0.901 120.785 119.914 -0.050 0.000 2.343 113 V HA -0.316 3.781 4.120 -0.038 0.000 0.247 113 V C 2.523 178.438 176.094 -0.299 0.000 1.051 113 V CA 1.938 64.103 62.300 -0.224 0.000 1.036 113 V CB -0.840 30.879 31.823 -0.174 0.000 0.654 113 V HN 0.380 nan 8.190 nan 0.000 0.451 114 L N -0.669 120.389 121.223 -0.274 0.000 2.083 114 L HA -0.173 4.144 4.340 -0.038 0.000 0.209 114 L C 2.813 179.425 176.870 -0.431 0.000 1.083 114 L CA 1.605 56.175 54.840 -0.449 0.000 0.752 114 L CB -0.604 40.993 42.059 -0.770 0.000 0.899 114 L HN 0.250 nan 8.230 nan 0.000 0.433 115 R N -0.505 119.823 120.500 -0.287 0.000 2.073 115 R HA -0.138 4.179 4.340 -0.038 0.000 0.234 115 R C 2.267 178.395 176.300 -0.287 0.000 1.134 115 R CA 1.383 57.364 56.100 -0.198 0.000 0.952 115 R CB -0.556 29.678 30.300 -0.109 0.000 0.850 115 R HN 0.166 nan 8.270 nan 0.000 0.433 116 V N 1.529 121.182 119.914 -0.436 0.000 2.295 116 V HA -0.308 3.789 4.120 -0.038 0.000 0.246 116 V C 2.419 178.355 176.094 -0.263 0.000 1.049 116 V CA 1.979 64.052 62.300 -0.379 0.000 1.024 116 V CB -0.454 31.079 31.823 -0.482 0.000 0.648 116 V HN 0.385 nan 8.190 nan 0.000 0.447 117 M N -0.155 119.280 119.600 -0.274 0.000 2.065 117 M HA -0.231 4.226 4.480 -0.038 0.000 0.259 117 M C 2.244 178.421 176.300 -0.206 0.000 1.069 117 M CA 2.638 57.803 55.300 -0.225 0.000 1.110 117 M CB -0.427 32.031 32.600 -0.235 0.000 1.328 117 M HN 0.413 nan 8.290 nan 0.000 0.405 118 T N 0.607 115.013 114.554 -0.247 0.000 2.652 118 T HA -0.208 4.119 4.350 -0.038 0.000 0.267 118 T C 1.745 176.310 174.700 -0.225 0.000 1.039 118 T CA 1.922 63.858 62.100 -0.273 0.000 1.153 118 T CB -0.342 68.293 68.868 -0.387 0.000 0.863 118 T HN 0.560 nan 8.240 nan 0.000 0.428 119 Q N 0.181 119.869 119.800 -0.188 0.000 2.123 119 Q HA 0.116 4.433 4.340 -0.038 0.000 0.199 119 Q C 2.465 178.421 176.000 -0.073 0.000 0.966 119 Q CA 0.845 56.587 55.803 -0.102 0.000 0.845 119 Q CB -0.259 28.441 28.738 -0.063 0.000 0.907 119 Q HN 0.452 nan 8.270 nan 0.000 0.439 120 L N 0.070 121.234 121.223 -0.099 0.000 2.141 120 L HA -0.146 4.170 4.340 -0.038 0.000 0.209 120 L C 2.271 179.081 176.870 -0.099 0.000 1.094 120 L CA 1.036 55.824 54.840 -0.087 0.000 0.763 120 L CB -0.500 41.507 42.059 -0.087 0.000 0.908 120 L HN 0.257 nan 8.230 nan 0.000 0.437 121 T N 0.321 114.812 114.554 -0.105 0.000 2.788 121 T HA -0.140 4.187 4.350 -0.038 0.000 0.268 121 T C 1.963 176.607 174.700 -0.094 0.000 1.044 121 T CA 1.137 63.179 62.100 -0.097 0.000 1.139 121 T CB -0.164 68.652 68.868 -0.087 0.000 0.867 121 T HN 0.195 nan 8.240 nan 0.000 0.454 122 L N 0.651 121.833 121.223 -0.068 0.000 2.141 122 L HA -0.006 4.311 4.340 -0.038 0.000 0.209 122 L C 2.982 179.762 176.870 -0.151 0.000 1.094 122 L CA 0.942 55.767 54.840 -0.026 0.000 0.763 122 L CB -0.614 41.502 42.059 0.095 0.000 0.908 122 L HN 0.220 nan 8.230 nan 0.000 0.437 123 A N 0.033 122.750 122.820 -0.171 0.000 1.877 123 A HA -0.198 4.099 4.320 -0.038 0.000 0.216 123 A C 2.172 179.582 177.584 -0.289 0.000 1.186 123 A CA 1.525 53.394 52.037 -0.281 0.000 0.620 123 A CB -0.654 18.259 19.000 -0.145 0.000 0.822 123 A HN 0.242 nan 8.150 nan 0.000 0.443 124 L N -0.019 121.053 121.223 -0.252 0.000 2.012 124 L HA -0.197 4.120 4.340 -0.038 0.000 0.210 124 L C 2.481 179.034 176.870 -0.529 0.000 1.073 124 L CA 2.449 57.055 54.840 -0.391 0.000 0.748 124 L CB -0.575 41.279 42.059 -0.341 0.000 0.891 124 L HN 0.526 nan 8.230 nan 0.000 0.431 125 K N -0.594 119.620 120.400 -0.311 0.000 2.063 125 K HA -0.279 4.018 4.320 -0.038 0.000 0.208 125 K C 2.122 178.635 176.600 -0.144 0.000 1.048 125 K CA 1.780 57.961 56.287 -0.175 0.000 0.928 125 K CB -0.032 32.432 32.500 -0.060 0.000 0.713 125 K HN 0.217 nan 8.250 nan 0.000 0.442 126 E N 0.523 120.592 120.200 -0.218 0.000 2.072 126 E HA -0.149 4.178 4.350 -0.038 0.000 0.191 126 E C 1.830 178.350 176.600 -0.134 0.000 0.985 126 E CA 1.713 57.996 56.400 -0.195 0.000 0.801 126 E CB -0.502 28.930 29.700 -0.447 0.000 0.750 126 E HN 0.403 nan 8.360 nan 0.000 0.452 127 C N 0.288 119.480 119.300 -0.181 0.000 2.413 127 C HA -0.131 4.306 4.460 -0.038 0.000 0.276 127 C C 2.438 177.450 174.990 0.036 0.000 1.248 127 C CA 1.348 60.312 59.018 -0.089 0.000 1.742 127 C CB -1.487 26.187 27.740 -0.110 0.000 2.017 127 C HN 0.577 nan 8.230 nan 0.000 0.481 128 H N -0.555 118.498 119.070 -0.028 0.000 2.423 128 H HA -0.114 4.419 4.556 -0.037 0.000 0.297 128 H C 2.559 177.881 175.328 -0.010 0.000 1.075 128 H CA 1.016 57.056 56.048 -0.013 0.000 1.342 128 H CB -0.082 29.676 29.762 -0.007 0.000 1.395 128 H HN 0.405 nan 8.280 nan 0.000 0.530 129 R N 1.012 121.573 120.500 0.102 0.000 2.115 129 R HA -0.122 4.195 4.340 -0.038 0.000 0.230 129 R C 2.364 178.687 176.300 0.040 0.000 1.111 129 R CA 0.771 56.907 56.100 0.059 0.000 0.976 129 R CB 0.184 30.506 30.300 0.037 0.000 0.870 129 R HN 0.056 nan 8.270 nan 0.000 0.445 130 R N -0.118 120.400 120.500 0.031 0.000 2.090 130 R HA 0.029 4.346 4.340 -0.038 0.000 0.228 130 R C 1.356 177.668 176.300 0.021 0.000 1.110 130 R CA 1.196 57.307 56.100 0.019 0.000 0.973 130 R CB -0.423 29.880 30.300 0.006 0.000 0.869 130 R HN 0.555 nan 8.270 nan 0.000 0.440 141 D N 2.608 123.090 120.400 0.136 0.000 2.401 141 D HA 0.061 4.678 4.640 -0.038 0.000 0.254 141 D C -0.103 176.279 176.300 0.136 0.000 1.192 141 D CA 0.353 54.438 54.000 0.142 0.000 0.885 141 D CB 0.952 41.858 40.800 0.175 0.000 1.147 141 D HN 0.331 nan 8.370 nan 0.000 0.478 142 L N 4.729 126.037 121.223 0.140 0.000 2.466 142 L HA 0.142 4.459 4.340 -0.038 0.000 0.248 142 L C 0.580 177.580 176.870 0.218 0.000 1.240 142 L CA -0.120 54.812 54.840 0.154 0.000 1.180 142 L CB -0.349 41.801 42.059 0.152 0.000 1.413 142 L HN 0.269 nan 8.230 nan 0.000 0.406 143 K N 0.364 120.847 120.400 0.138 0.000 2.482 143 K HA 0.559 4.856 4.320 -0.038 0.000 0.257 143 K C -2.680 173.945 176.600 0.042 0.000 0.969 143 K CA -1.764 54.558 56.287 0.058 0.000 0.842 143 K CB 1.838 34.267 32.500 -0.118 0.000 1.359 143 K HN -0.271 nan 8.250 nan 0.000 0.441 144 P HA -0.208 nan 4.420 nan 0.000 0.216 144 P C 1.120 178.377 177.300 -0.071 0.000 1.150 144 P CA 2.049 65.146 63.100 -0.005 0.000 0.843 144 P CB 0.006 31.712 31.700 0.009 0.000 0.787 145 A N -0.802 121.995 122.820 -0.039 0.000 2.067 145 A HA -0.165 4.132 4.320 -0.038 0.000 0.219 145 A C 2.005 179.614 177.584 0.043 0.000 1.158 145 A CA 1.620 53.653 52.037 -0.008 0.000 0.661 145 A CB -1.338 17.681 19.000 0.032 0.000 0.801 145 A HN 0.152 nan 8.150 nan 0.000 0.452 146 N N -0.615 118.145 118.700 0.100 0.000 2.276 146 N HA 0.150 4.867 4.740 -0.038 0.000 0.212 146 N C -0.890 174.585 175.510 -0.057 0.000 1.127 146 N CA 0.155 53.319 53.050 0.190 0.000 0.834 146 N CB 0.286 38.975 38.487 0.336 0.000 1.014 146 N HN 0.059 nan 8.380 nan 0.000 0.491 147 V N 1.522 121.218 119.914 -0.362 0.000 2.487 147 V HA 0.491 4.588 4.120 -0.038 0.000 0.298 147 V C -0.820 174.979 176.094 -0.491 0.000 1.028 147 V CA -0.709 61.449 62.300 -0.237 0.000 0.860 147 V CB 0.968 32.737 31.823 -0.090 0.000 0.991 147 V HN -0.070 nan 8.190 nan 0.000 0.427 148 F N 4.374 124.345 119.950 0.035 0.000 2.561 148 F HA 0.740 5.243 4.527 -0.038 0.000 0.321 148 F C -0.150 175.671 175.800 0.036 0.000 1.065 148 F CA -0.886 57.132 58.000 0.031 0.000 0.934 148 F CB 1.817 40.818 39.000 0.002 0.000 1.215 148 F HN 0.174 nan 8.300 nan 0.000 0.471 149 L N 2.331 123.678 121.223 0.207 0.000 2.362 149 L HA 0.453 4.770 4.340 -0.038 0.000 0.275 149 L C -0.609 176.311 176.870 0.083 0.000 0.998 149 L CA -0.968 53.960 54.840 0.146 0.000 0.820 149 L CB 1.517 43.670 42.059 0.158 0.000 1.270 149 L HN 0.615 nan 8.230 nan 0.000 0.415 150 D N 1.755 122.196 120.400 0.069 0.000 2.507 150 D HA 0.186 4.803 4.640 -0.038 0.000 0.280 150 D C 1.016 177.331 176.300 0.025 0.000 1.219 150 D CA -0.438 53.571 54.000 0.014 0.000 1.085 150 D CB 0.888 41.712 40.800 0.040 0.000 1.134 150 D HN 0.489 nan 8.370 nan 0.000 0.583 151 G N -1.625 107.189 108.800 0.023 0.000 3.233 151 G HA2 0.040 3.976 3.960 -0.038 0.000 0.227 151 G HA3 0.040 3.976 3.960 -0.038 0.000 0.227 151 G C 0.603 175.545 174.900 0.069 0.000 1.175 151 G CA -0.313 44.812 45.100 0.043 0.000 0.781 151 G HN 0.379 nan 8.290 nan 0.000 0.542 152 K N -0.191 120.261 120.400 0.086 0.000 2.536 152 K HA 0.183 4.480 4.320 -0.038 0.000 0.203 152 K C 0.455 177.129 176.600 0.123 0.000 1.063 152 K CA -0.246 56.102 56.287 0.102 0.000 1.063 152 K CB 0.635 33.205 32.500 0.117 0.000 0.843 152 K HN 0.186 nan 8.250 nan 0.000 0.521 153 Q N 0.278 120.155 119.800 0.129 0.000 2.493 153 Q HA -0.149 4.168 4.340 -0.038 0.000 0.260 153 Q C -0.774 175.320 176.000 0.156 0.000 0.905 153 Q CA 0.395 56.295 55.803 0.161 0.000 1.140 153 Q CB -1.253 27.582 28.738 0.162 0.000 1.435 153 Q HN 0.326 nan 8.270 nan 0.000 0.581 154 N N 0.196 118.978 118.700 0.136 0.000 2.492 154 N HA 0.518 5.235 4.740 -0.038 0.000 0.289 154 N C -0.365 175.203 175.510 0.097 0.000 1.133 154 N CA -0.274 52.846 53.050 0.116 0.000 0.961 154 N CB 1.680 40.233 38.487 0.111 0.000 1.186 154 N HN -0.076 nan 8.380 nan 0.000 0.493 155 V N 1.532 121.486 119.914 0.067 0.000 2.540 155 V HA 0.430 4.527 4.120 -0.038 0.000 0.302 155 V C -0.298 175.833 176.094 0.062 0.000 1.035 155 V CA -0.686 61.645 62.300 0.051 0.000 0.873 155 V CB 1.569 33.376 31.823 -0.026 0.000 0.992 155 V HN 0.534 nan 8.190 nan 0.000 0.428 156 K N 3.514 123.976 120.400 0.103 0.000 2.443 156 K HA 0.631 4.928 4.320 -0.038 0.000 0.252 156 K C -1.255 175.441 176.600 0.160 0.000 0.933 156 K CA -0.682 55.675 56.287 0.118 0.000 0.792 156 K CB 2.327 34.901 32.500 0.123 0.000 1.185 156 K HN 0.484 nan 8.250 nan 0.000 0.425 157 L N 2.624 123.909 121.223 0.103 0.000 2.319 157 L HA 0.455 4.772 4.340 -0.038 0.000 0.280 157 L C 0.387 177.334 176.870 0.129 0.000 1.099 157 L CA 0.565 55.468 54.840 0.105 0.000 0.828 157 L CB 0.790 42.868 42.059 0.031 0.000 1.150 157 L HN 0.760 nan 8.230 nan 0.000 0.442 158 G N 2.488 111.413 108.800 0.207 0.000 2.510 158 G HA2 0.274 4.211 3.960 -0.038 0.000 0.280 158 G HA3 0.274 4.211 3.960 -0.038 0.000 0.280 158 G C -0.037 174.861 174.900 -0.003 0.000 1.386 158 G CA 0.321 45.475 45.100 0.090 0.000 1.047 158 G HN 0.789 nan 8.290 nan 0.000 0.527 159 D N -2.078 118.249 120.400 -0.123 0.000 2.369 159 D HA 0.106 4.723 4.640 -0.038 0.000 0.211 159 D C 0.019 176.349 176.300 0.051 0.000 1.077 159 D CA -0.629 53.344 54.000 -0.045 0.000 0.842 159 D CB -0.168 40.601 40.800 -0.052 0.000 0.947 159 D HN 0.039 nan 8.370 nan 0.000 0.509 160 F N 1.394 121.413 119.950 0.115 0.000 2.612 160 F HA 0.387 4.890 4.527 -0.039 0.000 0.389 160 F C 2.083 177.924 175.800 0.068 0.000 1.055 160 F CA 1.203 59.259 58.000 0.093 0.000 1.232 160 F CB 0.569 39.633 39.000 0.105 0.000 1.044 160 F HN 0.278 nan 8.300 nan 0.000 0.560 161 G N 1.823 110.775 108.800 0.254 0.000 2.238 161 G HA2 -0.099 3.838 3.960 -0.038 0.000 0.217 161 G HA3 -0.099 3.838 3.960 -0.038 0.000 0.217 161 G C -0.492 174.470 174.900 0.103 0.000 0.996 161 G CA 0.003 45.191 45.100 0.146 0.000 0.632 161 G HN 0.944 nan 8.290 nan 0.000 0.503 177 V N 2.016 121.935 119.914 0.009 0.000 2.392 177 V HA -0.025 4.072 4.120 -0.038 0.000 0.249 177 V C 1.706 177.701 176.094 -0.165 0.000 1.059 177 V CA 1.745 63.979 62.300 -0.110 0.000 1.051 177 V CB -1.463 30.401 31.823 0.067 0.000 0.658 177 V HN 0.516 nan 8.190 nan 0.000 0.455 178 G N -0.100 108.632 108.800 -0.113 0.000 2.569 178 G HA2 0.331 4.268 3.960 -0.038 0.000 0.249 178 G HA3 0.331 4.268 3.960 -0.038 0.000 0.249 178 G C -0.104 174.669 174.900 -0.211 0.000 1.216 178 G CA -0.135 44.893 45.100 -0.120 0.000 0.845 178 G HN 0.317 nan 8.290 nan 0.000 0.568 179 T N 2.617 116.991 114.554 -0.300 0.000 2.832 179 T HA 0.360 4.687 4.350 -0.038 0.000 0.296 179 T C -1.924 172.464 174.700 -0.519 0.000 0.968 179 T CA -0.696 61.104 62.100 -0.499 0.000 1.107 179 T CB 1.649 70.010 68.868 -0.844 0.000 0.916 179 T HN 0.375 nan 8.240 nan 0.000 0.517 180 P HA 0.180 nan 4.420 nan 0.000 0.220 180 P C 0.127 177.409 177.300 -0.029 0.000 1.806 180 P CA -0.371 62.641 63.100 -0.147 0.000 0.976 180 P CB -0.266 31.382 31.700 -0.087 0.000 1.952 181 Y N -0.220 120.141 120.300 0.103 0.000 2.228 181 Y HA -0.217 4.311 4.550 -0.037 0.000 0.285 181 Y C 1.499 177.687 175.900 0.480 0.000 1.178 181 Y CA 1.668 59.918 58.100 0.250 0.000 1.202 181 Y CB -0.890 37.717 38.460 0.243 0.000 0.974 181 Y HN 0.211 nan 8.280 nan 0.000 0.527 182 Y N -1.208 119.257 120.300 0.274 0.000 2.468 182 Y HA 0.210 4.736 4.550 -0.041 0.000 0.268 182 Y C 0.814 176.909 175.900 0.325 0.000 1.177 182 Y CA -1.231 57.041 58.100 0.286 0.000 1.265 182 Y CB -0.742 37.834 38.460 0.192 0.000 1.103 182 Y HN 0.038 nan 8.280 nan 0.000 0.522 183 M N 1.393 121.197 119.600 0.341 0.000 2.219 183 M HA 0.182 4.639 4.480 -0.038 0.000 0.353 183 M C 0.613 176.863 176.300 -0.083 0.000 1.304 183 M CA -0.064 55.310 55.300 0.123 0.000 1.115 183 M CB 0.458 33.070 32.600 0.019 0.000 1.664 183 M HN 0.248 nan 8.290 nan 0.000 0.459 184 S N 4.989 120.461 115.700 -0.380 0.000 2.593 184 S HA 0.345 4.792 4.470 -0.038 0.000 0.269 184 S C -2.163 171.963 174.600 -0.790 0.000 1.334 184 S CA -1.128 56.401 58.200 -1.118 0.000 1.015 184 S CB 0.397 63.130 63.200 -0.778 0.000 0.912 184 S HN 0.613 nan 8.310 nan 0.000 0.541 185 P HA -0.071 nan 4.420 nan 0.000 0.218 185 P C 0.937 178.023 177.300 -0.358 0.000 1.148 185 P CA 1.192 63.956 63.100 -0.560 0.000 0.822 185 P CB -0.025 31.348 31.700 -0.546 0.000 0.784 186 E N -0.422 119.574 120.200 -0.340 0.000 2.051 186 E HA -0.209 4.118 4.350 -0.038 0.000 0.192 186 E C 2.704 179.201 176.600 -0.171 0.000 0.991 186 E CA 2.078 58.352 56.400 -0.210 0.000 0.799 186 E CB -1.566 28.031 29.700 -0.171 0.000 0.748 186 E HN 0.284 nan 8.360 nan 0.000 0.449 187 Q N 0.697 120.384 119.800 -0.187 0.000 2.119 187 Q HA -0.001 4.316 4.340 -0.038 0.000 0.201 187 Q C 2.031 177.958 176.000 -0.122 0.000 0.972 187 Q CA 1.694 57.419 55.803 -0.130 0.000 0.847 187 Q CB -0.774 27.896 28.738 -0.113 0.000 0.903 187 Q HN 0.279 nan 8.270 nan 0.000 0.433 188 M N 0.645 120.149 119.600 -0.159 0.000 2.549 188 M HA -0.063 4.394 4.480 -0.038 0.000 0.260 188 M C 0.466 176.701 176.300 -0.108 0.000 1.076 188 M CA 1.124 56.344 55.300 -0.134 0.000 1.090 188 M CB -0.329 32.172 32.600 -0.166 0.000 1.418 188 M HN 0.639 nan 8.290 nan 0.000 0.486 189 N N 0.050 118.685 118.700 -0.108 0.000 3.327 189 N HA 0.312 5.028 4.740 -0.038 0.000 0.196 189 N C 0.500 175.968 175.510 -0.070 0.000 1.296 189 N CA 0.156 53.157 53.050 -0.082 0.000 1.122 189 N CB 0.339 38.776 38.487 -0.083 0.000 1.279 189 N HN 0.141 nan 8.380 nan 0.000 0.559 190 R N 0.188 120.644 120.500 -0.073 0.000 2.858 190 R HA 0.696 5.013 4.340 -0.038 0.000 0.252 190 R C -1.146 175.117 176.300 -0.062 0.000 1.063 190 R CA 0.012 56.076 56.100 -0.061 0.000 0.955 190 R CB -0.467 29.806 30.300 -0.045 0.000 1.259 190 R HN 0.543 nan 8.270 nan 0.000 0.477 195 E N 1.428 121.533 120.200 -0.158 0.000 2.204 195 E HA -0.105 4.222 4.350 -0.038 0.000 0.194 195 E C 1.068 177.654 176.600 -0.023 0.000 0.989 195 E CA 0.720 56.967 56.400 -0.254 0.000 0.824 195 E CB 0.243 29.597 29.700 -0.576 0.000 0.756 195 E HN 0.453 nan 8.360 nan 0.000 0.477 196 K N 0.473 120.871 120.400 -0.003 0.000 2.283 196 K HA -0.003 4.294 4.320 -0.038 0.000 0.202 196 K C 2.085 178.733 176.600 0.080 0.000 1.048 196 K CA 0.553 56.871 56.287 0.052 0.000 0.948 196 K CB -0.085 32.438 32.500 0.038 0.000 0.742 196 K HN -0.010 nan 8.250 nan 0.000 0.458 197 S N 1.666 117.393 115.700 0.045 0.000 2.383 197 S HA -0.117 4.330 4.470 -0.038 0.000 0.227 197 S C 1.282 175.968 174.600 0.143 0.000 1.026 197 S CA 1.227 59.460 58.200 0.055 0.000 0.981 197 S CB -0.115 63.083 63.200 -0.004 0.000 0.818 197 S HN 0.284 nan 8.310 nan 0.000 0.472 198 D N 1.436 121.923 120.400 0.145 0.000 2.144 198 D HA -0.018 4.599 4.640 -0.038 0.000 0.200 198 D C 1.819 178.213 176.300 0.158 0.000 0.978 198 D CA 0.599 54.705 54.000 0.176 0.000 0.833 198 D CB -0.220 40.732 40.800 0.254 0.000 0.961 198 D HN 0.260 nan 8.370 nan 0.000 0.470 199 I N 0.502 121.165 120.570 0.155 0.000 2.226 199 I HA -0.220 3.927 4.170 -0.038 0.000 0.245 199 I C 2.367 178.551 176.117 0.112 0.000 1.100 199 I CA 0.731 62.097 61.300 0.110 0.000 1.374 199 I CB -1.126 36.936 38.000 0.104 0.000 1.057 199 I HN 0.287 nan 8.210 nan 0.000 0.413 200 W N 2.279 123.565 121.300 -0.023 0.000 2.355 200 W HA -0.215 4.437 4.660 -0.014 0.000 0.309 200 W C 2.520 178.990 176.519 -0.083 0.000 1.206 200 W CA 1.836 59.153 57.345 -0.047 0.000 1.284 200 W CB -0.562 28.880 29.460 -0.030 0.000 1.145 200 W HN 0.083 nan 8.180 nan 0.000 0.502 201 S N 1.456 117.328 115.700 0.286 0.000 2.370 201 S HA -0.243 4.203 4.470 -0.038 0.000 0.226 201 S C 1.748 176.297 174.600 -0.084 0.000 1.033 201 S CA 1.652 59.939 58.200 0.145 0.000 1.011 201 S CB -0.892 62.461 63.200 0.255 0.000 0.852 201 S HN 0.281 nan 8.310 nan 0.000 0.457 202 L N 2.182 123.378 121.223 -0.045 0.000 2.046 202 L HA 0.009 4.326 4.340 -0.038 0.000 0.208 202 L C 2.271 179.010 176.870 -0.218 0.000 1.077 202 L CA 2.080 56.859 54.840 -0.101 0.000 0.747 202 L CB -1.414 40.608 42.059 -0.062 0.000 0.896 202 L HN 0.295 nan 8.230 nan 0.000 0.432 203 G N -1.163 107.477 108.800 -0.266 0.000 2.476 203 G HA2 -0.308 3.629 3.960 -0.038 0.000 0.218 203 G HA3 -0.308 3.629 3.960 -0.038 0.000 0.218 203 G C 1.622 176.223 174.900 -0.500 0.000 1.164 203 G CA 1.121 45.998 45.100 -0.372 0.000 0.768 203 G HN 0.546 nan 8.290 nan 0.000 0.560 204 C N -0.145 118.744 119.300 -0.684 0.000 2.432 204 C HA 0.029 4.466 4.460 -0.038 0.000 0.277 204 C C 2.774 177.297 174.990 -0.778 0.000 1.249 204 C CA 0.809 59.297 59.018 -0.883 0.000 1.725 204 C CB -1.096 25.901 27.740 -1.238 0.000 2.028 204 C HN 0.521 nan 8.230 nan 0.000 0.477 205 L N 0.281 121.096 121.223 -0.680 0.000 2.017 205 L HA -0.148 4.169 4.340 -0.038 0.000 0.208 205 L C 2.398 179.181 176.870 -0.146 0.000 1.073 205 L CA 1.748 56.469 54.840 -0.198 0.000 0.745 205 L CB -0.352 41.721 42.059 0.022 0.000 0.894 205 L HN 0.337 nan 8.230 nan 0.000 0.432 206 L N -1.446 119.654 121.223 -0.204 0.000 2.093 206 L HA -0.246 4.071 4.340 -0.038 0.000 0.208 206 L C 2.522 179.241 176.870 -0.252 0.000 1.085 206 L CA 1.251 55.961 54.840 -0.217 0.000 0.755 206 L CB -0.757 41.160 42.059 -0.236 0.000 0.904 206 L HN 0.334 nan 8.230 nan 0.000 0.435 207 Y N 1.002 121.068 120.300 -0.391 0.000 2.145 207 Y HA -0.308 4.221 4.550 -0.035 0.000 0.286 207 Y C 2.656 178.363 175.900 -0.321 0.000 1.145 207 Y CA 2.041 59.890 58.100 -0.418 0.000 1.148 207 Y CB -0.114 38.016 38.460 -0.551 0.000 0.981 207 Y HN 0.190 nan 8.280 nan 0.000 0.507 208 E N -0.493 119.702 120.200 -0.007 0.000 2.110 208 E HA -0.222 4.105 4.350 -0.038 0.000 0.193 208 E C 2.106 178.678 176.600 -0.046 0.000 0.988 208 E CA 1.042 57.452 56.400 0.017 0.000 0.804 208 E CB -0.303 29.447 29.700 0.084 0.000 0.745 208 E HN 0.442 nan 8.360 nan 0.000 0.458 209 L N 0.470 121.647 121.223 -0.076 0.000 2.042 209 L HA -0.202 4.115 4.340 -0.038 0.000 0.210 209 L C 2.188 178.988 176.870 -0.117 0.000 1.076 209 L CA 1.603 56.413 54.840 -0.048 0.000 0.749 209 L CB -0.569 41.458 42.059 -0.053 0.000 0.893 209 L HN 0.320 nan 8.230 nan 0.000 0.432 210 C N -1.423 117.669 119.300 -0.347 0.000 2.500 210 C HA 0.085 4.522 4.460 -0.038 0.000 0.279 210 C C 2.814 177.586 174.990 -0.363 0.000 1.288 210 C CA 0.541 59.199 59.018 -0.601 0.000 1.710 210 C CB -1.292 25.808 27.740 -1.067 0.000 2.052 210 C HN 0.657 nan 8.230 nan 0.000 0.488 211 A N -0.675 121.917 122.820 -0.380 0.000 2.132 211 A HA 0.371 4.668 4.320 -0.038 0.000 0.213 211 A C 1.285 178.916 177.584 0.078 0.000 1.154 211 A CA 0.399 52.303 52.037 -0.222 0.000 0.753 211 A CB -0.360 18.415 19.000 -0.374 0.000 0.826 211 A HN 0.629 nan 8.150 nan 0.000 0.469 212 L N -1.931 119.328 121.223 0.061 0.000 4.291 212 L HA -0.218 4.099 4.340 -0.038 0.000 0.413 212 L C -0.100 176.798 176.870 0.046 0.000 1.162 212 L CA 0.741 55.633 54.840 0.086 0.000 0.961 212 L CB -2.244 39.898 42.059 0.139 0.000 2.095 212 L HN 0.800 nan 8.230 nan 0.000 0.838 213 M N -3.775 115.847 119.600 0.036 0.000 2.534 213 M HA 0.751 5.208 4.480 -0.038 0.000 0.280 213 M C -3.015 173.301 176.300 0.027 0.000 1.217 213 M CA -1.892 53.408 55.300 0.001 0.000 0.893 213 M CB 2.057 34.662 32.600 0.008 0.000 1.730 213 M HN -0.339 nan 8.290 nan 0.000 0.483 214 P HA 0.308 nan 4.420 nan 0.000 0.274 214 P C -2.184 174.943 177.300 -0.288 0.000 1.246 214 P CA -1.008 62.018 63.100 -0.123 0.000 0.795 214 P CB -0.110 31.471 31.700 -0.197 0.000 1.006 215 P HA -0.005 nan 4.420 nan 0.000 0.220 215 P C -0.359 176.341 177.300 -1.001 0.000 1.152 215 P CA 1.342 63.584 63.100 -1.431 0.000 0.812 215 P CB 0.132 30.489 31.700 -2.239 0.000 0.792 216 F N 0.741 120.587 119.950 -0.174 0.000 2.460 216 F HA 0.387 4.899 4.527 -0.026 0.000 0.341 216 F C 0.821 176.671 175.800 0.084 0.000 1.130 216 F CA -0.719 57.278 58.000 -0.004 0.000 0.962 216 F CB 1.320 40.363 39.000 0.071 0.000 1.171 216 F HN -0.276 nan 8.300 nan 0.000 0.436 217 T N 0.226 114.891 114.554 0.184 0.000 2.932 217 T HA 0.985 5.312 4.350 -0.038 0.000 0.289 217 T C -0.570 174.165 174.700 0.057 0.000 1.039 217 T CA -0.772 61.422 62.100 0.157 0.000 1.024 217 T CB 2.150 71.011 68.868 -0.010 0.000 1.090 217 T HN 1.094 nan 8.240 nan 0.000 0.496 218 A N 0.629 123.443 122.820 -0.009 0.000 2.522 218 A HA 0.619 4.916 4.320 -0.038 0.000 0.291 218 A C -0.582 176.861 177.584 -0.234 0.000 1.039 218 A CA -0.852 51.064 52.037 -0.202 0.000 0.643 218 A CB 0.057 19.030 19.000 -0.044 0.000 1.310 218 A HN 0.619 nan 8.150 nan 0.000 0.436 219 F N 1.054 121.040 119.950 0.059 0.000 2.530 219 F HA 0.226 4.730 4.527 -0.038 0.000 0.292 219 F C 1.598 177.388 175.800 -0.017 0.000 1.109 219 F CA 1.105 59.123 58.000 0.030 0.000 1.450 219 F CB 0.185 39.202 39.000 0.027 0.000 1.114 219 F HN 0.638 nan 8.300 nan 0.000 0.560 220 S N -1.227 114.543 115.700 0.117 0.000 2.599 220 S HA 0.282 4.729 4.470 -0.038 0.000 0.294 220 S C 0.631 175.206 174.600 -0.041 0.000 1.094 220 S CA -0.715 57.498 58.200 0.022 0.000 0.931 220 S CB 2.025 65.245 63.200 0.034 0.000 1.093 220 S HN 0.190 nan 8.310 nan 0.000 0.488 221 Q N 0.847 120.598 119.800 -0.082 0.000 2.170 221 Q HA -0.132 4.185 4.340 -0.038 0.000 0.203 221 Q C 1.942 177.902 176.000 -0.067 0.000 0.976 221 Q CA 1.643 57.386 55.803 -0.100 0.000 0.858 221 Q CB -0.174 28.492 28.738 -0.120 0.000 0.907 221 Q HN 0.817 nan 8.270 nan 0.000 0.433 222 K N 0.343 120.716 120.400 -0.045 0.000 2.097 222 K HA -0.204 4.093 4.320 -0.038 0.000 0.205 222 K C 1.939 178.527 176.600 -0.021 0.000 1.050 222 K CA 1.473 57.741 56.287 -0.032 0.000 0.938 222 K CB -0.067 32.421 32.500 -0.019 0.000 0.718 222 K HN 0.236 nan 8.250 nan 0.000 0.442 223 E N 0.519 120.717 120.200 -0.004 0.000 2.051 223 E HA -0.208 4.119 4.350 -0.038 0.000 0.192 223 E C 2.097 178.695 176.600 -0.002 0.000 0.991 223 E CA 0.978 57.383 56.400 0.009 0.000 0.799 223 E CB -0.065 29.654 29.700 0.033 0.000 0.748 223 E HN 0.277 nan 8.360 nan 0.000 0.449 224 L N 1.061 122.275 121.223 -0.015 0.000 2.012 224 L HA -0.168 4.149 4.340 -0.038 0.000 0.210 224 L C 2.319 179.160 176.870 -0.049 0.000 1.073 224 L CA 2.348 57.182 54.840 -0.010 0.000 0.748 224 L CB -0.717 41.318 42.059 -0.040 0.000 0.891 224 L HN 0.170 nan 8.230 nan 0.000 0.431 225 A N -0.616 122.164 122.820 -0.068 0.000 1.933 225 A HA -0.091 4.206 4.320 -0.038 0.000 0.218 225 A C 2.352 179.880 177.584 -0.093 0.000 1.175 225 A CA 1.570 53.549 52.037 -0.096 0.000 0.628 225 A CB -1.622 17.328 19.000 -0.084 0.000 0.814 225 A HN 0.554 nan 8.150 nan 0.000 0.444 226 G N -0.316 108.452 108.800 -0.053 0.000 2.440 226 G HA2 -0.250 3.687 3.960 -0.038 0.000 0.218 226 G HA3 -0.250 3.687 3.960 -0.038 0.000 0.218 226 G C 1.696 176.577 174.900 -0.031 0.000 1.154 226 G CA 1.143 46.222 45.100 -0.035 0.000 0.767 226 G HN 0.579 nan 8.290 nan 0.000 0.552 227 K N -0.195 120.194 120.400 -0.019 0.000 2.057 227 K HA 0.096 4.393 4.320 -0.038 0.000 0.206 227 K C 2.471 178.993 176.600 -0.130 0.000 1.050 227 K CA 0.747 57.054 56.287 0.034 0.000 0.935 227 K CB -0.218 32.377 32.500 0.157 0.000 0.715 227 K HN 0.311 nan 8.250 nan 0.000 0.439 228 I N 1.027 121.360 120.570 -0.396 0.000 2.208 228 I HA -0.300 3.847 4.170 -0.038 0.000 0.245 228 I C 2.424 178.356 176.117 -0.310 0.000 1.097 228 I CA 1.296 62.170 61.300 -0.709 0.000 1.363 228 I CB -0.197 37.486 38.000 -0.529 0.000 1.051 228 I HN 0.143 nan 8.210 nan 0.000 0.413 229 R N 0.338 120.728 120.500 -0.183 0.000 2.096 229 R HA -0.153 4.164 4.340 -0.038 0.000 0.235 229 R C 2.109 178.391 176.300 -0.030 0.000 1.127 229 R CA 1.031 57.070 56.100 -0.103 0.000 0.968 229 R CB -0.226 30.024 30.300 -0.082 0.000 0.861 229 R HN 0.356 nan 8.270 nan 0.000 0.440 230 E N -0.467 119.734 120.200 0.001 0.000 2.204 230 E HA -0.071 4.256 4.350 -0.038 0.000 0.194 230 E C 1.295 177.966 176.600 0.118 0.000 0.989 230 E CA 1.019 57.451 56.400 0.054 0.000 0.824 230 E CB -0.116 29.624 29.700 0.067 0.000 0.756 230 E HN 0.541 nan 8.360 nan 0.000 0.477 231 G N 1.849 110.770 108.800 0.202 0.000 2.179 231 G HA2 -0.328 3.609 3.960 -0.038 0.000 0.257 231 G HA3 -0.328 3.609 3.960 -0.038 0.000 0.257 231 G C 0.065 175.215 174.900 0.417 0.000 1.010 231 G CA 0.870 46.217 45.100 0.413 0.000 0.736 231 G HN 0.230 nan 8.290 nan 0.000 0.513 232 K N -0.556 120.046 120.400 0.336 0.000 2.123 232 K HA 0.770 5.067 4.320 -0.038 0.000 0.259 232 K C -0.086 176.543 176.600 0.050 0.000 0.960 232 K CA -0.537 55.749 56.287 -0.001 0.000 0.872 232 K CB 1.196 33.687 32.500 -0.014 0.000 1.079 232 K HN 0.441 nan 8.250 nan 0.000 0.440 233 F N -2.070 117.819 119.950 -0.103 0.000 2.741 233 F HA 0.488 4.989 4.527 -0.042 0.000 0.313 233 F C -0.606 175.127 175.800 -0.112 0.000 1.153 233 F CA -1.579 56.270 58.000 -0.252 0.000 0.931 233 F CB 0.693 39.302 39.000 -0.652 0.000 1.335 233 F HN 0.149 nan 8.300 nan 0.000 0.460 234 R N 0.991 121.604 120.500 0.187 0.000 2.582 234 R HA 0.359 4.675 4.340 -0.038 0.000 0.271 234 R C 0.097 176.547 176.300 0.249 0.000 1.078 234 R CA -0.912 55.275 56.100 0.145 0.000 1.127 234 R CB 0.766 31.137 30.300 0.120 0.000 1.038 234 R HN 0.674 nan 8.270 nan 0.000 0.500 235 R N 2.814 123.347 120.500 0.056 0.000 2.679 235 R HA 0.040 4.357 4.340 -0.038 0.000 0.268 235 R C 0.538 176.735 176.300 -0.171 0.000 1.044 235 R CA -0.177 55.905 56.100 -0.029 0.000 1.105 235 R CB 0.332 30.524 30.300 -0.180 0.000 0.989 235 R HN 0.611 nan 8.270 nan 0.000 0.447 236 I N 1.358 121.753 120.570 -0.291 0.000 2.993 236 I HA 0.179 4.326 4.170 -0.038 0.000 0.286 236 I C -2.104 173.768 176.117 -0.407 0.000 1.215 236 I CA -1.876 59.128 61.300 -0.493 0.000 1.393 236 I CB -0.029 37.610 38.000 -0.601 0.000 1.371 236 I HN 0.438 nan 8.210 nan 0.000 0.602 237 P HA -0.024 nan 4.420 nan 0.000 0.266 237 P C -0.397 176.710 177.300 -0.322 0.000 1.193 237 P CA 0.444 63.324 63.100 -0.367 0.000 0.770 237 P CB 0.138 31.497 31.700 -0.569 0.000 0.836 238 Y N 1.420 121.665 120.300 -0.091 0.000 2.497 238 Y HA -0.162 4.365 4.550 -0.038 0.000 0.292 238 Y C 2.409 178.229 175.900 -0.132 0.000 1.137 238 Y CA 0.957 59.013 58.100 -0.074 0.000 1.285 238 Y CB -0.679 37.753 38.460 -0.046 0.000 0.991 238 Y HN 0.374 nan 8.280 nan 0.000 0.556 239 R N -0.351 120.054 120.500 -0.158 0.000 2.193 239 R HA -0.147 4.170 4.340 -0.038 0.000 0.229 239 R C -0.564 175.477 176.300 -0.431 0.000 1.110 239 R CA 0.815 56.724 56.100 -0.318 0.000 0.988 239 R CB -0.781 29.246 30.300 -0.455 0.000 0.871 239 R HN 0.205 nan 8.270 nan 0.000 0.458 240 Y N 2.104 122.333 120.300 -0.118 0.000 2.310 240 Y HA 0.178 4.706 4.550 -0.037 0.000 0.326 240 Y C 0.794 176.647 175.900 -0.077 0.000 1.151 240 Y CA -0.831 57.198 58.100 -0.118 0.000 1.195 240 Y CB 1.331 39.674 38.460 -0.195 0.000 1.210 240 Y HN 0.061 nan 8.280 nan 0.000 0.483 241 S N 0.561 116.323 115.700 0.103 0.000 2.579 241 S HA -0.000 4.447 4.470 -0.038 0.000 0.275 241 S C 0.609 175.232 174.600 0.039 0.000 1.345 241 S CA -0.626 57.607 58.200 0.056 0.000 1.031 241 S CB 0.754 63.980 63.200 0.045 0.000 0.892 241 S HN 0.678 nan 8.310 nan 0.000 0.529 242 D N 1.600 122.023 120.400 0.037 0.000 2.158 242 D HA -0.121 4.496 4.640 -0.038 0.000 0.197 242 D C 1.724 178.030 176.300 0.009 0.000 0.995 242 D CA 1.713 55.729 54.000 0.026 0.000 0.846 242 D CB -0.306 40.514 40.800 0.033 0.000 0.941 242 D HN 0.751 nan 8.370 nan 0.000 0.456 243 E N 0.102 120.308 120.200 0.009 0.000 2.077 243 E HA -0.113 4.214 4.350 -0.038 0.000 0.193 243 E C 1.934 178.520 176.600 -0.023 0.000 0.989 243 E CA 0.246 56.645 56.400 -0.002 0.000 0.800 243 E CB -0.288 29.414 29.700 0.005 0.000 0.746 243 E HN 0.157 nan 8.360 nan 0.000 0.452 244 L N 1.106 122.311 121.223 -0.030 0.000 2.056 244 L HA -0.115 4.202 4.340 -0.038 0.000 0.207 244 L C 1.848 178.660 176.870 -0.097 0.000 1.078 244 L CA 1.896 56.691 54.840 -0.074 0.000 0.749 244 L CB -0.792 41.221 42.059 -0.075 0.000 0.901 244 L HN 0.092 nan 8.230 nan 0.000 0.433 245 N N -0.307 118.349 118.700 -0.072 0.000 2.104 245 N HA -0.291 4.426 4.740 -0.038 0.000 0.190 245 N C 1.944 177.434 175.510 -0.034 0.000 1.024 245 N CA 1.795 54.801 53.050 -0.074 0.000 0.853 245 N CB -0.217 38.238 38.487 -0.053 0.000 1.008 245 N HN 0.580 nan 8.380 nan 0.000 0.424 246 E N -0.119 120.069 120.200 -0.020 0.000 2.051 246 E HA -0.195 4.132 4.350 -0.038 0.000 0.192 246 E C 2.063 178.654 176.600 -0.014 0.000 0.991 246 E CA 1.135 57.532 56.400 -0.005 0.000 0.799 246 E CB -0.227 29.471 29.700 -0.003 0.000 0.748 246 E HN 0.564 nan 8.360 nan 0.000 0.449 247 I N 0.438 120.985 120.570 -0.038 0.000 2.353 247 I HA -0.211 3.936 4.170 -0.038 0.000 0.248 247 I C 2.123 178.197 176.117 -0.071 0.000 1.119 247 I CA 0.779 62.050 61.300 -0.047 0.000 1.417 247 I CB 0.042 38.006 38.000 -0.060 0.000 1.078 247 I HN 0.204 nan 8.210 nan 0.000 0.421 248 I N 0.344 120.852 120.570 -0.103 0.000 2.226 248 I HA -0.304 3.843 4.170 -0.038 0.000 0.245 248 I C 2.368 178.408 176.117 -0.127 0.000 1.100 248 I CA 1.694 62.906 61.300 -0.147 0.000 1.374 248 I CB -0.669 37.218 38.000 -0.188 0.000 1.057 248 I HN 0.220 nan 8.210 nan 0.000 0.413 249 T N 0.522 115.062 114.554 -0.024 0.000 2.720 249 T HA -0.143 4.184 4.350 -0.038 0.000 0.268 249 T C 2.037 176.782 174.700 0.075 0.000 1.037 249 T CA 1.064 63.228 62.100 0.108 0.000 1.144 249 T CB -0.161 68.818 68.868 0.184 0.000 0.864 249 T HN 0.196 nan 8.240 nan 0.000 0.444 250 R N 0.961 121.479 120.500 0.030 0.000 2.081 250 R HA 0.121 4.438 4.340 -0.038 0.000 0.235 250 R C 2.388 178.708 176.300 0.032 0.000 1.131 250 R CA 1.113 57.237 56.100 0.039 0.000 0.960 250 R CB -0.783 29.533 30.300 0.026 0.000 0.856 250 R HN 0.481 nan 8.270 nan 0.000 0.436 251 M N 0.354 119.936 119.600 -0.030 0.000 2.279 251 M HA -0.092 4.365 4.480 -0.038 0.000 0.264 251 M C 1.379 177.628 176.300 -0.085 0.000 1.062 251 M CA 1.260 56.530 55.300 -0.050 0.000 1.099 251 M CB -0.120 32.407 32.600 -0.121 0.000 1.394 251 M HN -0.021 nan 8.290 nan 0.000 0.426 252 L N 0.109 121.216 121.223 -0.194 0.000 2.688 252 L HA 0.126 4.442 4.340 -0.038 0.000 0.234 252 L C 0.609 177.559 176.870 0.134 0.000 1.192 252 L CA -0.477 54.130 54.840 -0.389 0.000 0.984 252 L CB -0.827 40.790 42.059 -0.736 0.000 1.232 252 L HN 0.229 nan 8.230 nan 0.000 0.465 253 N N 0.984 119.824 118.700 0.233 0.000 2.492 253 N HA 0.041 4.758 4.740 -0.038 0.000 0.262 253 N C 1.098 176.826 175.510 0.364 0.000 1.202 253 N CA 0.035 53.251 53.050 0.276 0.000 0.926 253 N CB 1.395 39.998 38.487 0.194 0.000 1.078 253 N HN 0.243 nan 8.380 nan 0.000 0.454 254 L N 1.857 123.246 121.223 0.277 0.000 2.131 254 L HA -0.093 4.224 4.340 -0.038 0.000 0.210 254 L C 0.727 177.560 176.870 -0.062 0.000 1.092 254 L CA 1.053 55.973 54.840 0.133 0.000 0.759 254 L CB -0.177 41.929 42.059 0.078 0.000 0.903 254 L HN 0.321 nan 8.230 nan 0.000 0.435 255 K N 1.051 121.364 120.400 -0.146 0.000 2.248 255 K HA 0.056 4.353 4.320 -0.038 0.000 0.281 255 K C 0.414 176.737 176.600 -0.461 0.000 1.054 255 K CA -0.186 55.797 56.287 -0.507 0.000 0.903 255 K CB 1.365 33.244 32.500 -1.035 0.000 1.077 255 K HN 0.037 nan 8.250 nan 0.000 0.474 256 D N 2.013 122.200 120.400 -0.355 0.000 2.149 256 D HA -0.257 4.360 4.640 -0.038 0.000 0.198 256 D C 1.407 177.638 176.300 -0.115 0.000 0.990 256 D CA 1.643 55.554 54.000 -0.148 0.000 0.839 256 D CB -0.608 40.149 40.800 -0.072 0.000 0.948 256 D HN 0.683 nan 8.370 nan 0.000 0.460 257 Y N -0.854 119.394 120.300 -0.086 0.000 2.616 257 Y HA 0.197 4.721 4.550 -0.043 0.000 0.296 257 Y C 1.552 177.442 175.900 -0.017 0.000 1.154 257 Y CA 0.449 58.501 58.100 -0.080 0.000 1.325 257 Y CB -1.227 37.159 38.460 -0.125 0.000 1.007 257 Y HN 0.153 nan 8.280 nan 0.000 0.542 258 H N 0.011 119.038 119.070 -0.071 0.000 2.563 258 H HA 0.276 4.811 4.556 -0.035 0.000 0.264 258 H C 0.461 175.811 175.328 0.037 0.000 0.957 258 H CA -0.420 55.644 56.048 0.026 0.000 1.173 258 H CB 0.318 30.068 29.762 -0.021 0.000 1.420 258 H HN 0.146 nan 8.280 nan 0.000 0.551 259 R N 2.666 123.246 120.500 0.134 0.000 2.543 259 R HA 0.086 4.403 4.340 -0.038 0.000 0.277 259 R C -2.378 173.981 176.300 0.098 0.000 1.074 259 R CA -1.694 54.472 56.100 0.110 0.000 1.076 259 R CB -0.005 30.360 30.300 0.108 0.000 0.993 259 R HN 0.134 nan 8.270 nan 0.000 0.459 260 P HA -0.016 nan 4.420 nan 0.000 0.271 260 P C -0.460 176.877 177.300 0.062 0.000 1.218 260 P CA -0.237 62.900 63.100 0.062 0.000 0.780 260 P CB 1.125 32.847 31.700 0.037 0.000 0.901 261 S N 1.159 116.897 115.700 0.063 0.000 2.634 261 S HA 0.089 4.536 4.470 -0.038 0.000 0.261 261 S C 1.681 176.315 174.600 0.057 0.000 1.271 261 S CA -0.121 58.120 58.200 0.067 0.000 0.985 261 S CB -0.153 63.086 63.200 0.064 0.000 0.968 261 S HN 0.416 nan 8.310 nan 0.000 0.568 262 V N -1.203 118.753 119.914 0.069 0.000 2.332 262 V HA -0.153 3.944 4.120 -0.038 0.000 0.248 262 V C 2.147 178.262 176.094 0.035 0.000 1.055 262 V CA 2.128 64.454 62.300 0.043 0.000 1.038 262 V CB -1.629 30.219 31.823 0.042 0.000 0.651 262 V HN 0.815 nan 8.190 nan 0.000 0.450 263 E N 0.927 121.155 120.200 0.046 0.000 2.058 263 E HA -0.179 4.148 4.350 -0.038 0.000 0.194 263 E C 2.242 178.864 176.600 0.036 0.000 0.997 263 E CA 1.945 58.370 56.400 0.042 0.000 0.801 263 E CB -0.414 29.312 29.700 0.044 0.000 0.746 263 E HN 0.797 nan 8.360 nan 0.000 0.450 264 E N -0.012 120.210 120.200 0.037 0.000 2.150 264 E HA -0.132 4.195 4.350 -0.038 0.000 0.193 264 E C 2.054 178.666 176.600 0.021 0.000 0.985 264 E CA 0.657 57.076 56.400 0.032 0.000 0.814 264 E CB -0.098 29.625 29.700 0.038 0.000 0.752 264 E HN 0.271 nan 8.360 nan 0.000 0.466 265 I N 0.853 121.431 120.570 0.013 0.000 2.179 265 I HA -0.290 3.857 4.170 -0.038 0.000 0.242 265 I C 2.185 178.296 176.117 -0.009 0.000 1.088 265 I CA 1.137 62.432 61.300 -0.008 0.000 1.357 265 I CB -0.149 37.837 38.000 -0.023 0.000 1.051 265 I HN 0.113 nan 8.210 nan 0.000 0.409 266 L N 0.110 121.337 121.223 0.006 0.000 2.275 266 L HA -0.153 4.164 4.340 -0.038 0.000 0.215 266 L C 2.091 178.986 176.870 0.042 0.000 1.119 266 L CA 1.036 55.891 54.840 0.024 0.000 0.790 266 L CB -0.518 41.571 42.059 0.050 0.000 0.919 266 L HN 0.260 nan 8.230 nan 0.000 0.443 267 E N -0.306 119.914 120.200 0.034 0.000 2.478 267 E HA -0.082 4.245 4.350 -0.038 0.000 0.198 267 E C 0.688 177.306 176.600 0.030 0.000 1.046 267 E CA -0.232 56.190 56.400 0.036 0.000 0.870 267 E CB -0.048 29.670 29.700 0.031 0.000 0.818 267 E HN 0.331 nan 8.360 nan 0.000 0.527 268 N N 1.567 120.278 118.700 0.019 0.000 2.454 268 N HA -0.041 4.676 4.740 -0.038 0.000 0.260 268 N C -1.881 173.644 175.510 0.024 0.000 1.218 268 N CA -1.100 51.957 53.050 0.011 0.000 0.904 268 N CB 1.057 39.537 38.487 -0.012 0.000 1.065 268 N HN -0.175 nan 8.380 nan 0.000 0.462 269 P HA -0.117 nan 4.420 nan 0.000 0.218 269 P C 1.515 178.848 177.300 0.055 0.000 1.146 269 P CA 0.926 64.052 63.100 0.042 0.000 0.813 269 P CB 0.270 31.991 31.700 0.035 0.000 0.778 270 L N -1.512 119.730 121.223 0.032 0.000 2.127 270 L HA -0.113 4.204 4.340 -0.038 0.000 0.211 270 L C 1.239 178.141 176.870 0.054 0.000 1.089 270 L CA 0.834 55.690 54.840 0.026 0.000 0.757 270 L CB -0.519 41.514 42.059 -0.044 0.000 0.899 270 L HN -0.029 nan 8.230 nan 0.000 0.434 271 I N 0.974 121.572 120.570 0.046 0.000 2.337 271 I HA 0.150 4.297 4.170 -0.038 0.000 0.291 271 I C -0.262 176.001 176.117 0.244 0.000 1.046 271 I CA -0.015 61.342 61.300 0.096 0.000 1.324 271 I CB 0.705 38.709 38.000 0.007 0.000 1.409 271 I HN 0.043 nan 8.210 nan 0.000 0.494 272 L N 5.043 126.515 121.223 0.415 0.000 2.286 272 L HA 0.395 4.712 4.340 -0.038 0.000 0.265 272 L C 1.486 178.463 176.870 0.179 0.000 1.012 272 L CA -0.738 54.224 54.840 0.204 0.000 0.818 272 L CB 1.200 43.340 42.059 0.135 0.000 1.337 272 L HN 0.479 nan 8.230 nan 0.000 0.438 273 E N 0.958 121.228 120.200 0.117 0.000 2.097 273 E HA -0.266 4.061 4.350 -0.038 0.000 0.196 273 E C 1.781 178.501 176.600 0.201 0.000 1.000 273 E CA 2.044 58.483 56.400 0.065 0.000 0.804 273 E CB -0.074 29.642 29.700 0.027 0.000 0.740 273 E HN 0.778 nan 8.360 nan 0.000 0.454 274 H N -1.618 117.483 119.070 0.052 0.000 2.521 274 H HA -0.074 4.459 4.556 -0.038 0.000 0.286 274 H C 1.115 176.507 175.328 0.107 0.000 1.034 274 H CA 1.376 57.453 56.048 0.049 0.000 1.278 274 H CB -0.772 28.901 29.762 -0.148 0.000 1.386 274 H HN 0.384 nan 8.280 nan 0.000 0.567 275 H N -0.351 118.575 119.070 -0.239 0.000 2.547 275 H HA 0.073 4.606 4.556 -0.038 0.000 0.272 275 H C 0.344 175.607 175.328 -0.109 0.000 0.989 275 H CA 0.180 56.101 56.048 -0.211 0.000 1.214 275 H CB 0.108 29.688 29.762 -0.304 0.000 1.389 275 H HN 0.432 nan 8.280 nan 0.000 0.577 276 H N -0.268 118.809 119.070 0.011 0.000 2.509 276 H HA 0.049 4.582 4.556 -0.038 0.000 0.360 276 H C 0.792 175.990 175.328 -0.217 0.000 1.398 276 H CA -0.527 55.463 56.048 -0.097 0.000 1.429 276 H CB 0.338 29.982 29.762 -0.196 0.000 1.611 276 H HN 0.340 nan 8.280 nan 0.000 0.606 277 H N 0.007 118.985 119.070 -0.153 0.000 2.707 277 H HA 0.174 4.707 4.556 -0.038 0.000 0.359 277 H C -0.894 174.077 175.328 -0.596 0.000 1.113 277 H CA -0.194 55.713 56.048 -0.235 0.000 1.422 277 H CB 0.329 29.965 29.762 -0.210 0.000 1.443 277 H HN 0.649 nan 8.280 nan 0.000 0.591 278 H N 1.845 120.825 119.070 -0.150 0.000 2.759 278 H HA 0.255 4.788 4.556 -0.038 0.000 0.354 278 H C 0.063 175.367 175.328 -0.040 0.000 1.074 278 H CA -0.731 55.212 56.048 -0.175 0.000 1.226 278 H CB 0.918 30.637 29.762 -0.072 0.000 1.648 278 H HN 0.629 nan 8.280 nan 0.000 0.529 279 H N 0.000 119.194 119.070 0.207 0.000 2.539 279 H HA 0.000 4.533 4.556 -0.038 0.000 0.296 279 H CA 0.000 56.149 56.048 0.168 0.000 1.023 279 H CB 0.000 29.842 29.762 0.133 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496