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 2uvy_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLT KLEFSFKDNS DATA SEQUENCE NLYMVMEYAP GGEMFSHLRR IGRFXEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLMI DQQGYIKVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.166 176.094 0.119 0.000 1.182 15 V CA 0.000 62.335 62.300 0.058 0.000 1.235 15 V CB 0.000 31.824 31.823 0.002 0.000 1.184 16 K N 0.626 121.062 120.400 0.060 0.000 2.074 16 K HA -0.277 4.459 4.320 0.693 0.000 0.209 16 K C 1.973 178.606 176.600 0.055 0.000 1.048 16 K CA 2.451 58.765 56.287 0.044 0.000 0.926 16 K CB 0.047 32.557 32.500 0.018 0.000 0.713 16 K HN 0.632 nan 8.250 nan 0.000 0.444 17 E N -0.198 120.045 120.200 0.070 0.000 2.017 17 E HA -0.225 4.541 4.350 0.693 0.000 0.193 17 E C 1.913 178.573 176.600 0.100 0.000 0.997 17 E CA 1.273 57.715 56.400 0.071 0.000 0.804 17 E CB -0.261 29.483 29.700 0.073 0.000 0.757 17 E HN 0.289 nan 8.360 nan 0.000 0.448 18 F N 1.515 121.466 119.950 0.001 0.000 2.087 18 F HA -0.243 4.695 4.527 0.685 0.000 0.299 18 F C 1.907 177.736 175.800 0.049 0.000 1.100 18 F CA 1.671 59.679 58.000 0.014 0.000 1.226 18 F CB -0.264 38.717 39.000 -0.032 0.000 0.983 18 F HN 0.041 nan 8.300 nan 0.000 0.479 19 L N -0.345 120.869 121.223 -0.015 0.000 2.093 19 L HA -0.131 4.625 4.340 0.693 0.000 0.208 19 L C 2.839 179.628 176.870 -0.134 0.000 1.085 19 L CA 0.920 55.691 54.840 -0.115 0.000 0.755 19 L CB -1.283 40.788 42.059 0.019 0.000 0.904 19 L HN 0.270 nan 8.230 nan 0.000 0.435 20 A N 0.785 123.564 122.820 -0.068 0.000 1.873 20 A HA -0.283 4.454 4.320 0.693 0.000 0.218 20 A C 2.300 179.844 177.584 -0.066 0.000 1.193 20 A CA 2.228 54.233 52.037 -0.053 0.000 0.629 20 A CB -0.423 18.565 19.000 -0.019 0.000 0.826 20 A HN 0.290 nan 8.150 nan 0.000 0.447 21 K N -0.237 120.113 120.400 -0.084 0.000 2.097 21 K HA 0.121 4.857 4.320 0.693 0.000 0.205 21 K C 2.206 178.746 176.600 -0.099 0.000 1.050 21 K CA 1.092 57.335 56.287 -0.072 0.000 0.938 21 K CB -0.381 32.088 32.500 -0.052 0.000 0.718 21 K HN 0.441 nan 8.250 nan 0.000 0.442 22 A N 1.416 124.105 122.820 -0.218 0.000 1.940 22 A HA -0.247 4.489 4.320 0.693 0.000 0.219 22 A C 2.070 179.630 177.584 -0.041 0.000 1.176 22 A CA 1.859 53.807 52.037 -0.149 0.000 0.631 22 A CB -0.386 18.463 19.000 -0.251 0.000 0.814 22 A HN 0.237 nan 8.150 nan 0.000 0.446 23 K N -0.323 120.026 120.400 -0.084 0.000 2.057 23 K HA -0.162 4.574 4.320 0.693 0.000 0.206 23 K C 2.095 178.737 176.600 0.070 0.000 1.050 23 K CA 1.484 57.755 56.287 -0.027 0.000 0.935 23 K CB -0.156 32.299 32.500 -0.074 0.000 0.715 23 K HN 0.633 nan 8.250 nan 0.000 0.439 24 E N 0.424 120.642 120.200 0.030 0.000 2.058 24 E HA -0.239 4.527 4.350 0.693 0.000 0.194 24 E C 1.185 177.822 176.600 0.062 0.000 0.997 24 E CA 1.755 58.180 56.400 0.041 0.000 0.801 24 E CB 0.017 29.728 29.700 0.019 0.000 0.746 24 E HN 0.310 nan 8.360 nan 0.000 0.450 25 D N 0.043 120.485 120.400 0.069 0.000 2.097 25 D HA -0.174 4.883 4.640 0.693 0.000 0.195 25 D C 1.683 178.059 176.300 0.127 0.000 0.989 25 D CA 0.954 55.005 54.000 0.086 0.000 0.827 25 D CB -0.567 40.287 40.800 0.091 0.000 0.966 25 D HN 0.233 nan 8.370 nan 0.000 0.456 26 F N 1.347 121.310 119.950 0.023 0.000 2.095 26 F HA -0.141 4.802 4.527 0.694 0.000 0.298 26 F C 2.142 177.992 175.800 0.083 0.000 1.104 26 F CA 1.220 59.243 58.000 0.039 0.000 1.232 26 F CB -0.341 38.632 39.000 -0.045 0.000 0.987 26 F HN -0.111 nan 8.300 nan 0.000 0.475 27 L N 0.098 121.349 121.223 0.047 0.000 2.131 27 L HA -0.214 4.542 4.340 0.693 0.000 0.210 27 L C 2.426 179.284 176.870 -0.019 0.000 1.092 27 L CA 1.409 56.243 54.840 -0.010 0.000 0.759 27 L CB -0.658 41.459 42.059 0.096 0.000 0.903 27 L HN 0.120 nan 8.230 nan 0.000 0.435 28 K N 0.233 120.625 120.400 -0.013 0.000 2.057 28 K HA -0.192 4.544 4.320 0.693 0.000 0.207 28 K C 2.116 178.684 176.600 -0.053 0.000 1.049 28 K CA 1.409 57.686 56.287 -0.017 0.000 0.931 28 K CB -0.058 32.440 32.500 -0.003 0.000 0.714 28 K HN 0.276 nan 8.250 nan 0.000 0.440 29 K N -0.076 120.271 120.400 -0.087 0.000 2.116 29 K HA -0.116 4.620 4.320 0.693 0.000 0.203 29 K C 1.881 178.384 176.600 -0.161 0.000 1.052 29 K CA 0.819 57.041 56.287 -0.109 0.000 0.952 29 K CB -0.122 32.328 32.500 -0.083 0.000 0.729 29 K HN 0.348 nan 8.250 nan 0.000 0.446 30 W N 2.513 123.507 121.300 -0.510 0.000 2.335 30 W HA -0.230 4.845 4.660 0.692 0.000 0.311 30 W C 1.136 177.508 176.519 -0.245 0.000 1.213 30 W CA 1.492 58.535 57.345 -0.505 0.000 1.274 30 W CB 0.179 29.165 29.460 -0.789 0.000 1.148 30 W HN 0.050 nan 8.180 nan 0.000 0.498 31 E N -0.085 120.037 120.200 -0.130 0.000 2.285 31 E HA -0.118 4.648 4.350 0.693 0.000 0.194 31 E C 0.111 176.612 176.600 -0.166 0.000 0.997 31 E CA 0.849 57.155 56.400 -0.157 0.000 0.845 31 E CB -0.470 29.220 29.700 -0.018 0.000 0.782 31 E HN 0.173 nan 8.360 nan 0.000 0.491 32 N N 0.722 119.337 118.700 -0.143 0.000 2.791 32 N HA 0.174 5.330 4.740 0.693 0.000 0.265 32 N C -2.888 172.550 175.510 -0.121 0.000 1.580 32 N CA -1.818 51.163 53.050 -0.115 0.000 0.809 32 N CB 0.822 39.268 38.487 -0.068 0.000 1.178 32 N HN -0.247 nan 8.380 nan 0.000 0.499 33 P HA 0.146 nan 4.420 nan 0.000 0.268 33 P C -0.535 176.705 177.300 -0.101 0.000 1.204 33 P CA -0.218 62.790 63.100 -0.153 0.000 0.768 33 P CB 0.682 32.258 31.700 -0.206 0.000 0.842 34 A N 3.228 125.998 122.820 -0.083 0.000 2.483 34 A HA 0.274 5.010 4.320 0.693 0.000 0.238 34 A C 0.083 177.638 177.584 -0.049 0.000 1.070 34 A CA 0.372 52.381 52.037 -0.047 0.000 0.770 34 A CB -0.219 18.759 19.000 -0.035 0.000 1.008 34 A HN 0.613 nan 8.150 nan 0.000 0.497 35 Q N 0.939 120.741 119.800 0.002 0.000 2.295 35 Q HA 0.382 5.138 4.340 0.693 0.000 0.268 35 Q C -0.642 175.419 176.000 0.102 0.000 1.010 35 Q CA -0.522 55.300 55.803 0.032 0.000 0.856 35 Q CB 1.155 29.907 28.738 0.022 0.000 1.349 35 Q HN 0.952 nan 8.270 nan 0.000 0.412 36 N N 1.323 120.129 118.700 0.176 0.000 2.726 36 N HA -0.156 5.001 4.740 0.693 0.000 0.253 36 N C -0.310 175.315 175.510 0.191 0.000 1.059 36 N CA 1.427 54.609 53.050 0.219 0.000 0.701 36 N CB -0.923 37.661 38.487 0.163 0.000 0.899 36 N HN 0.737 nan 8.380 nan 0.000 0.548 37 T N -2.929 111.778 114.554 0.255 0.000 3.069 37 T HA 0.703 5.469 4.350 0.693 0.000 0.252 37 T C 0.634 175.476 174.700 0.237 0.000 1.053 37 T CA 0.475 62.729 62.100 0.256 0.000 0.964 37 T CB 0.515 69.565 68.868 0.302 0.000 1.005 37 T HN 0.673 nan 8.240 nan 0.000 0.532 38 A N 0.272 123.152 122.820 0.100 0.000 2.524 38 A HA 0.708 5.444 4.320 0.693 0.000 0.303 38 A C -1.720 175.434 177.584 -0.717 0.000 1.195 38 A CA -0.888 50.981 52.037 -0.280 0.000 0.651 38 A CB 1.006 19.797 19.000 -0.349 0.000 1.323 38 A HN 0.423 nan 8.150 nan 0.000 0.479 39 H N -0.530 117.919 119.070 -1.035 0.000 2.996 39 H HA 0.415 5.388 4.556 0.694 0.000 0.368 39 H C 0.025 174.863 175.328 -0.818 0.000 1.185 39 H CA -0.382 55.042 56.048 -1.040 0.000 1.160 39 H CB 1.942 31.439 29.762 -0.442 0.000 1.820 39 H HN 0.610 nan 8.280 nan 0.000 0.547 40 L N 2.858 123.650 121.223 -0.718 0.000 2.081 40 L HA -0.176 4.580 4.340 0.693 0.000 0.212 40 L C 1.816 178.774 176.870 0.146 0.000 1.080 40 L CA 2.700 57.456 54.840 -0.140 0.000 0.754 40 L CB -0.659 41.240 42.059 -0.267 0.000 0.893 40 L HN 0.783 nan 8.230 nan 0.000 0.433 41 D N -1.717 118.859 120.400 0.294 0.000 2.350 41 D HA -0.224 4.832 4.640 0.693 0.000 0.216 41 D C 1.659 177.935 176.300 -0.041 0.000 0.968 41 D CA 0.954 55.019 54.000 0.109 0.000 0.894 41 D CB -0.530 40.282 40.800 0.020 0.000 0.909 41 D HN 0.567 nan 8.370 nan 0.000 0.520 42 Q N -1.111 118.612 119.800 -0.128 0.000 2.444 42 Q HA 0.159 4.915 4.340 0.693 0.000 0.206 42 Q C -0.480 175.175 176.000 -0.575 0.000 0.948 42 Q CA 0.217 55.770 55.803 -0.416 0.000 0.946 42 Q CB 0.144 28.535 28.738 -0.578 0.000 1.027 42 Q HN 0.303 nan 8.270 nan 0.000 0.513 43 F N 0.150 120.100 119.950 -0.001 0.000 2.551 43 F HA 0.300 5.243 4.527 0.693 0.000 0.316 43 F C -0.015 175.801 175.800 0.025 0.000 1.089 43 F CA -1.239 56.792 58.000 0.053 0.000 0.915 43 F CB 1.582 40.636 39.000 0.090 0.000 1.186 43 F HN -0.199 nan 8.300 nan 0.000 0.456 44 E N 3.662 123.987 120.200 0.208 0.000 2.146 44 E HA 0.285 5.051 4.350 0.693 0.000 0.282 44 E C -0.428 176.259 176.600 0.146 0.000 0.989 44 E CA -0.857 55.620 56.400 0.128 0.000 0.799 44 E CB 0.862 30.602 29.700 0.068 0.000 1.088 44 E HN 0.735 nan 8.360 nan 0.000 0.397 45 R N 4.317 124.884 120.500 0.113 0.000 2.543 45 R HA 0.218 4.974 4.340 0.693 0.000 0.277 45 R C 0.146 176.484 176.300 0.064 0.000 1.074 45 R CA -0.127 56.024 56.100 0.085 0.000 1.076 45 R CB 0.675 31.015 30.300 0.068 0.000 0.993 45 R HN 0.614 nan 8.270 nan 0.000 0.459 46 I N 0.333 120.929 120.570 0.044 0.000 3.739 46 I HA 0.217 4.803 4.170 0.693 0.000 0.272 46 I C 0.196 176.319 176.117 0.009 0.000 1.167 46 I CA -0.082 61.236 61.300 0.030 0.000 1.386 46 I CB 0.482 38.500 38.000 0.029 0.000 1.490 46 I HN 0.684 nan 8.210 nan 0.000 0.452 47 K N 0.279 120.670 120.400 -0.016 0.000 2.578 47 K HA 0.299 5.035 4.320 0.693 0.000 0.269 47 K C -1.228 175.356 176.600 -0.026 0.000 0.941 47 K CA -0.441 55.842 56.287 -0.008 0.000 0.847 47 K CB 1.970 34.465 32.500 -0.008 0.000 1.397 47 K HN -0.196 nan 8.250 nan 0.000 0.422 48 T N 4.391 118.954 114.554 0.015 0.000 2.761 48 T HA 0.230 4.996 4.350 0.693 0.000 0.296 48 T C 1.032 175.730 174.700 -0.002 0.000 0.934 48 T CA -0.245 61.849 62.100 -0.010 0.000 1.091 48 T CB 0.389 69.264 68.868 0.012 0.000 0.896 48 T HN 0.477 nan 8.240 nan 0.000 0.515 49 L N 2.302 123.458 121.223 -0.110 0.000 2.463 49 L HA 0.393 5.149 4.340 0.693 0.000 0.219 49 L C 1.333 178.145 176.870 -0.098 0.000 1.088 49 L CA -0.057 54.702 54.840 -0.134 0.000 0.849 49 L CB 0.110 41.946 42.059 -0.372 0.000 1.012 49 L HN 0.756 nan 8.230 nan 0.000 0.468 50 G N -1.408 107.185 108.800 -0.345 0.000 2.547 50 G HA2 0.462 4.838 3.960 0.693 0.000 0.291 50 G HA3 0.462 4.838 3.960 0.693 0.000 0.291 50 G C -1.632 173.067 174.900 -0.334 0.000 1.471 50 G CA -0.189 44.598 45.100 -0.521 0.000 0.798 50 G HN -0.272 nan 8.290 nan 0.000 0.504 51 T N -1.359 112.997 114.554 -0.330 0.000 2.957 51 T HA 0.844 5.610 4.350 0.693 0.000 0.336 51 T C 0.070 174.373 174.700 -0.662 0.000 1.462 51 T CA 0.983 62.787 62.100 -0.493 0.000 1.073 51 T CB 1.280 69.948 68.868 -0.333 0.000 1.319 51 T HN 2.385 nan 8.240 nan 0.000 0.485 52 G N 1.377 109.544 108.800 -1.054 0.000 2.392 52 G HA2 0.331 4.707 3.960 0.693 0.000 0.260 52 G HA3 0.331 4.707 3.960 0.693 0.000 0.260 52 G C 0.912 175.447 174.900 -0.610 0.000 1.226 52 G CA 0.441 45.131 45.100 -0.683 0.000 0.913 52 G HN 1.290 nan 8.290 nan 0.000 0.483 53 S N -0.049 115.471 115.700 -0.300 0.000 2.419 53 S HA -0.065 4.821 4.470 0.693 0.000 0.233 53 S C 2.120 176.664 174.600 -0.092 0.000 1.016 53 S CA 2.117 60.244 58.200 -0.122 0.000 0.974 53 S CB -0.632 62.588 63.200 0.033 0.000 0.786 53 S HN 1.181 nan 8.310 nan 0.000 0.492 54 F N 1.754 121.704 119.950 -0.000 0.000 2.641 54 F HA 0.469 5.419 4.527 0.705 0.000 0.298 54 F C 1.292 177.056 175.800 -0.059 0.000 1.146 54 F CA -0.419 57.563 58.000 -0.031 0.000 1.464 54 F CB -1.144 37.846 39.000 -0.017 0.000 1.101 54 F HN 0.480 nan 8.300 nan 0.000 0.585 55 G N 0.765 109.356 108.800 -0.348 0.000 2.464 55 G HA2 -0.096 4.280 3.960 0.693 0.000 0.216 55 G HA3 -0.096 4.280 3.960 0.693 0.000 0.216 55 G C -0.745 173.929 174.900 -0.377 0.000 1.186 55 G CA -0.534 44.409 45.100 -0.261 0.000 1.010 55 G HN 0.524 nan 8.290 nan 0.000 0.585 56 R N -1.239 119.179 120.500 -0.136 0.000 2.744 56 R HA 0.663 5.419 4.340 0.693 0.000 0.279 56 R C -1.206 175.128 176.300 0.057 0.000 0.977 56 R CA -0.816 55.239 56.100 -0.075 0.000 0.906 56 R CB 2.672 32.905 30.300 -0.111 0.000 1.197 56 R HN 0.516 nan 8.270 nan 0.000 0.463 57 V N 3.552 123.516 119.914 0.084 0.000 2.444 57 V HA 0.480 5.016 4.120 0.693 0.000 0.294 57 V C -0.254 175.827 176.094 -0.021 0.000 1.022 57 V CA -0.588 61.742 62.300 0.051 0.000 0.850 57 V CB 1.673 33.545 31.823 0.082 0.000 0.992 57 V HN 0.647 nan 8.190 nan 0.000 0.426 58 M N 4.625 124.210 119.600 -0.025 0.000 2.528 58 M HA 0.534 5.430 4.480 0.693 0.000 0.321 58 M C -0.870 175.383 176.300 -0.078 0.000 1.153 58 M CA -0.976 54.292 55.300 -0.052 0.000 0.951 58 M CB 2.291 34.878 32.600 -0.021 0.000 1.705 58 M HN 0.482 nan 8.290 nan 0.000 0.451 59 L N 4.205 125.335 121.223 -0.155 0.000 2.410 59 L HA 0.445 5.201 4.340 0.693 0.000 0.273 59 L C -0.643 176.192 176.870 -0.059 0.000 1.144 59 L CA 0.025 54.724 54.840 -0.235 0.000 0.863 59 L CB 0.490 42.297 42.059 -0.419 0.000 1.140 59 L HN 0.544 nan 8.230 nan 0.000 0.463 60 V N 2.309 122.248 119.914 0.043 0.000 3.001 60 V HA 0.658 5.194 4.120 0.693 0.000 0.314 60 V C -0.705 175.548 176.094 0.265 0.000 1.099 60 V CA -1.104 61.296 62.300 0.166 0.000 0.989 60 V CB 1.806 33.733 31.823 0.172 0.000 1.040 60 V HN 0.814 nan 8.190 nan 0.000 0.434 61 K N 1.171 121.711 120.400 0.234 0.000 2.274 61 K HA 0.436 5.172 4.320 0.693 0.000 0.262 61 K C -1.139 175.603 176.600 0.237 0.000 0.961 61 K CA -0.758 55.574 56.287 0.074 0.000 0.833 61 K CB 0.912 33.329 32.500 -0.139 0.000 1.102 61 K HN 1.043 nan 8.250 nan 0.000 0.436 62 H N 4.694 123.854 119.070 0.149 0.000 2.944 62 H HA 0.085 5.058 4.556 0.695 0.000 0.278 62 H C 0.861 176.106 175.328 -0.138 0.000 1.083 62 H CA 0.426 56.444 56.048 -0.050 0.000 1.479 62 H CB 0.592 30.477 29.762 0.205 0.000 1.486 62 H HN 0.688 nan 8.280 nan 0.000 0.493 63 M N 2.850 122.201 119.600 -0.416 0.000 2.175 63 M HA -0.109 4.787 4.480 0.693 0.000 0.264 63 M C 1.933 178.033 176.300 -0.334 0.000 1.063 63 M CA 1.456 56.571 55.300 -0.307 0.000 1.119 63 M CB 0.073 32.518 32.600 -0.259 0.000 1.377 63 M HN 0.553 nan 8.290 nan 0.000 0.415 64 E N -0.056 119.824 120.200 -0.533 0.000 2.204 64 E HA -0.135 4.631 4.350 0.693 0.000 0.194 64 E C 1.835 178.314 176.600 -0.202 0.000 0.989 64 E CA 1.850 58.035 56.400 -0.359 0.000 0.824 64 E CB -0.004 29.452 29.700 -0.407 0.000 0.756 64 E HN 0.591 nan 8.360 nan 0.000 0.477 65 T N -5.478 108.974 114.554 -0.171 0.000 2.969 65 T HA 0.295 5.061 4.350 0.693 0.000 0.250 65 T C 1.597 176.281 174.700 -0.027 0.000 1.021 65 T CA 0.403 62.495 62.100 -0.014 0.000 1.003 65 T CB 0.385 69.341 68.868 0.147 0.000 1.040 65 T HN 0.211 nan 8.240 nan 0.000 0.492 66 G N 2.263 111.018 108.800 -0.076 0.000 2.155 66 G HA2 -0.258 4.118 3.960 0.693 0.000 0.257 66 G HA3 -0.258 4.118 3.960 0.693 0.000 0.257 66 G C -0.117 174.694 174.900 -0.149 0.000 0.983 66 G CA -0.014 45.020 45.100 -0.110 0.000 0.676 66 G HN 0.612 nan 8.290 nan 0.000 0.528 67 N N 0.960 119.622 118.700 -0.062 0.000 2.513 67 N HA 0.265 5.421 4.740 0.693 0.000 0.268 67 N C 0.201 175.519 175.510 -0.319 0.000 1.180 67 N CA 0.126 53.080 53.050 -0.161 0.000 0.948 67 N CB 0.315 38.716 38.487 -0.144 0.000 1.083 67 N HN 0.351 nan 8.380 nan 0.000 0.455 68 H N 1.702 120.644 119.070 -0.214 0.000 2.481 68 H HA 0.309 5.280 4.556 0.692 0.000 0.339 68 H C -0.502 174.622 175.328 -0.340 0.000 1.131 68 H CA 0.303 56.256 56.048 -0.158 0.000 1.301 68 H CB 0.774 30.497 29.762 -0.065 0.000 1.476 68 H HN 0.460 nan 8.280 nan 0.000 0.529 69 Y N -0.854 119.610 120.300 0.273 0.000 2.615 69 Y HA 0.440 5.402 4.550 0.687 0.000 0.341 69 Y C -0.235 175.736 175.900 0.119 0.000 1.089 69 Y CA -1.088 57.154 58.100 0.236 0.000 1.049 69 Y CB 1.491 40.099 38.460 0.246 0.000 1.296 69 Y HN 0.678 nan 8.280 nan 0.000 0.470 70 A N 2.540 125.562 122.820 0.337 0.000 2.260 70 A HA 0.654 5.390 4.320 0.693 0.000 0.308 70 A C -0.755 176.898 177.584 0.114 0.000 1.254 70 A CA -0.554 51.593 52.037 0.182 0.000 0.874 70 A CB 0.209 19.350 19.000 0.235 0.000 1.153 70 A HN 0.778 nan 8.150 nan 0.000 0.527 71 M N 3.680 123.299 119.600 0.032 0.000 2.066 71 M HA 0.338 5.234 4.480 0.693 0.000 0.340 71 M C -0.268 176.033 176.300 0.001 0.000 1.053 71 M CA -0.415 54.869 55.300 -0.026 0.000 0.983 71 M CB 0.637 33.169 32.600 -0.112 0.000 1.520 71 M HN 0.675 nan 8.290 nan 0.000 0.428 72 K N 5.828 126.232 120.400 0.006 0.000 2.297 72 K HA 0.459 5.195 4.320 0.693 0.000 0.286 72 K C -1.503 175.056 176.600 -0.068 0.000 1.053 72 K CA -0.184 56.108 56.287 0.009 0.000 0.940 72 K CB 0.559 33.084 32.500 0.042 0.000 1.019 72 K HN 0.739 nan 8.250 nan 0.000 0.475 73 I N 6.408 126.915 120.570 -0.104 0.000 2.389 73 I HA 0.269 4.855 4.170 0.693 0.000 0.288 73 I C -0.736 175.212 176.117 -0.281 0.000 0.999 73 I CA -0.756 60.382 61.300 -0.271 0.000 1.129 73 I CB 1.333 39.216 38.000 -0.194 0.000 1.288 73 I HN 0.406 nan 8.210 nan 0.000 0.444 74 L N 5.018 125.997 121.223 -0.406 0.000 2.322 74 L HA 0.446 5.202 4.340 0.693 0.000 0.281 74 L C -0.264 176.351 176.870 -0.425 0.000 1.014 74 L CA -0.729 53.900 54.840 -0.351 0.000 0.815 74 L CB 1.672 43.531 42.059 -0.333 0.000 1.247 74 L HN 0.532 nan 8.230 nan 0.000 0.421 75 D N 3.039 123.256 120.400 -0.305 0.000 2.325 75 D HA 0.057 5.113 4.640 0.693 0.000 0.251 75 D C 0.817 176.953 176.300 -0.275 0.000 1.196 75 D CA 0.031 53.870 54.000 -0.268 0.000 0.866 75 D CB 1.301 41.997 40.800 -0.173 0.000 1.101 75 D HN 0.460 nan 8.370 nan 0.000 0.476 76 K N 2.482 122.674 120.400 -0.347 0.000 2.063 76 K HA -0.204 4.532 4.320 0.693 0.000 0.208 76 K C 1.873 178.440 176.600 -0.055 0.000 1.048 76 K CA 1.337 57.405 56.287 -0.365 0.000 0.928 76 K CB 0.179 32.453 32.500 -0.378 0.000 0.713 76 K HN 0.568 nan 8.250 nan 0.000 0.442 77 Q N 0.526 120.298 119.800 -0.047 0.000 2.084 77 Q HA -0.140 4.616 4.340 0.693 0.000 0.202 77 Q C 1.951 177.952 176.000 0.001 0.000 0.978 77 Q CA 1.302 57.107 55.803 0.003 0.000 0.844 77 Q CB 0.003 28.733 28.738 -0.014 0.000 0.898 77 Q HN 0.257 nan 8.270 nan 0.000 0.426 78 K N 0.107 120.485 120.400 -0.036 0.000 2.057 78 K HA -0.099 4.637 4.320 0.693 0.000 0.206 78 K C 2.130 178.729 176.600 -0.001 0.000 1.050 78 K CA 1.180 57.449 56.287 -0.030 0.000 0.935 78 K CB -0.080 32.381 32.500 -0.065 0.000 0.715 78 K HN 0.022 nan 8.250 nan 0.000 0.439 79 V N 1.266 121.180 119.914 0.001 0.000 2.287 79 V HA -0.243 4.294 4.120 0.693 0.000 0.248 79 V C 2.328 178.497 176.094 0.125 0.000 1.053 79 V CA 1.574 63.917 62.300 0.073 0.000 1.027 79 V CB -0.403 31.482 31.823 0.104 0.000 0.646 79 V HN 0.079 nan 8.190 nan 0.000 0.447 80 V N -0.277 119.724 119.914 0.146 0.000 2.287 80 V HA -0.301 4.235 4.120 0.693 0.000 0.248 80 V C 2.425 178.548 176.094 0.049 0.000 1.053 80 V CA 2.166 64.523 62.300 0.094 0.000 1.027 80 V CB -0.746 31.130 31.823 0.088 0.000 0.646 80 V HN 0.532 nan 8.190 nan 0.000 0.447 81 K N -0.304 120.120 120.400 0.040 0.000 2.147 81 K HA -0.073 4.663 4.320 0.693 0.000 0.205 81 K C 1.885 178.506 176.600 0.036 0.000 1.049 81 K CA 1.186 57.490 56.287 0.028 0.000 0.936 81 K CB -0.224 32.286 32.500 0.018 0.000 0.722 81 K HN 0.374 nan 8.250 nan 0.000 0.446 82 L N 0.756 122.007 121.223 0.048 0.000 2.599 82 L HA 0.014 4.770 4.340 0.693 0.000 0.230 82 L C 0.041 176.958 176.870 0.079 0.000 1.141 82 L CA 0.301 55.181 54.840 0.067 0.000 0.877 82 L CB -0.138 41.967 42.059 0.077 0.000 1.009 82 L HN 0.155 nan 8.230 nan 0.000 0.447 83 K N 0.125 120.559 120.400 0.056 0.000 3.071 83 K HA -0.210 4.526 4.320 0.693 0.000 0.265 83 K C 0.150 176.770 176.600 0.034 0.000 1.060 83 K CA 0.183 56.489 56.287 0.033 0.000 0.767 83 K CB -1.065 31.450 32.500 0.025 0.000 1.241 83 K HN 0.300 nan 8.250 nan 0.000 0.486 84 Q N -0.405 119.440 119.800 0.074 0.000 2.175 84 Q HA 0.247 5.003 4.340 0.693 0.000 0.225 84 Q C 1.459 177.528 176.000 0.115 0.000 0.837 84 Q CA -0.007 55.861 55.803 0.108 0.000 1.032 84 Q CB 0.274 29.099 28.738 0.144 0.000 1.137 84 Q HN 0.481 nan 8.270 nan 0.000 0.483 85 I N 0.258 120.863 120.570 0.057 0.000 2.113 85 I HA -0.303 4.283 4.170 0.693 0.000 0.238 85 I C 2.293 178.441 176.117 0.052 0.000 1.070 85 I CA 1.422 62.743 61.300 0.035 0.000 1.332 85 I CB 0.026 37.904 38.000 -0.204 0.000 1.044 85 I HN 0.182 nan 8.210 nan 0.000 0.402 86 E N 0.543 120.728 120.200 -0.026 0.000 2.077 86 E HA -0.237 4.529 4.350 0.693 0.000 0.193 86 E C 2.072 178.750 176.600 0.130 0.000 0.989 86 E CA 1.676 58.082 56.400 0.010 0.000 0.800 86 E CB -0.206 29.464 29.700 -0.050 0.000 0.746 86 E HN 0.532 nan 8.360 nan 0.000 0.452 87 H N -1.510 117.623 119.070 0.105 0.000 2.387 87 H HA -0.065 4.909 4.556 0.696 0.000 0.299 87 H C 1.837 177.217 175.328 0.086 0.000 1.090 87 H CA 1.388 57.491 56.048 0.091 0.000 1.332 87 H CB 0.175 29.963 29.762 0.044 0.000 1.386 87 H HN 0.151 nan 8.280 nan 0.000 0.516 88 T N 0.785 115.486 114.554 0.244 0.000 2.857 88 T HA -0.079 4.688 4.350 0.693 0.000 0.266 88 T C 2.136 177.013 174.700 0.296 0.000 1.048 88 T CA 0.675 62.918 62.100 0.239 0.000 1.139 88 T CB -0.131 68.891 68.868 0.258 0.000 0.874 88 T HN 0.210 nan 8.240 nan 0.000 0.455 89 L N 1.168 122.566 121.223 0.292 0.000 2.083 89 L HA -0.129 4.628 4.340 0.693 0.000 0.209 89 L C 2.567 179.535 176.870 0.164 0.000 1.083 89 L CA 0.923 55.903 54.840 0.234 0.000 0.752 89 L CB -0.683 41.474 42.059 0.164 0.000 0.899 89 L HN 0.210 nan 8.230 nan 0.000 0.433 90 N N 0.220 119.044 118.700 0.207 0.000 2.043 90 N HA -0.252 4.904 4.740 0.693 0.000 0.193 90 N C 1.740 177.401 175.510 0.251 0.000 1.037 90 N CA 1.540 54.743 53.050 0.256 0.000 0.851 90 N CB -0.306 38.357 38.487 0.293 0.000 1.027 90 N HN 0.388 nan 8.380 nan 0.000 0.422 91 E N 0.914 121.248 120.200 0.223 0.000 2.049 91 E HA -0.228 4.538 4.350 0.693 0.000 0.198 91 E C 1.906 178.590 176.600 0.139 0.000 1.007 91 E CA 1.280 57.812 56.400 0.220 0.000 0.809 91 E CB 0.041 29.855 29.700 0.190 0.000 0.749 91 E HN 0.143 nan 8.360 nan 0.000 0.450 92 K N 0.905 121.351 120.400 0.076 0.000 2.057 92 K HA -0.191 4.545 4.320 0.693 0.000 0.206 92 K C 2.311 178.853 176.600 -0.096 0.000 1.050 92 K CA 1.373 57.601 56.287 -0.099 0.000 0.935 92 K CB -0.254 32.000 32.500 -0.411 0.000 0.715 92 K HN 0.059 nan 8.250 nan 0.000 0.439 93 R N 0.427 120.904 120.500 -0.037 0.000 2.092 93 R HA -0.034 4.722 4.340 0.693 0.000 0.231 93 R C 2.439 178.843 176.300 0.174 0.000 1.119 93 R CA 1.195 57.268 56.100 -0.045 0.000 0.970 93 R CB -0.161 30.039 30.300 -0.167 0.000 0.864 93 R HN 0.198 nan 8.270 nan 0.000 0.440 94 I N 0.539 121.305 120.570 0.326 0.000 2.163 94 I HA -0.278 4.308 4.170 0.693 0.000 0.240 94 I C 2.144 178.390 176.117 0.214 0.000 1.081 94 I CA 1.109 62.665 61.300 0.427 0.000 1.353 94 I CB -0.149 38.093 38.000 0.404 0.000 1.054 94 I HN 0.208 nan 8.210 nan 0.000 0.407 95 L N 0.538 121.783 121.223 0.036 0.000 2.201 95 L HA -0.200 4.556 4.340 0.693 0.000 0.212 95 L C 2.545 179.398 176.870 -0.030 0.000 1.105 95 L CA 0.998 55.780 54.840 -0.097 0.000 0.775 95 L CB -0.470 41.486 42.059 -0.171 0.000 0.913 95 L HN 0.414 nan 8.230 nan 0.000 0.440 96 Q N -0.334 119.456 119.800 -0.017 0.000 2.435 96 Q HA -0.029 4.727 4.340 0.693 0.000 0.207 96 Q C 1.692 177.700 176.000 0.013 0.000 0.956 96 Q CA 1.355 57.138 55.803 -0.033 0.000 0.917 96 Q CB -0.186 28.502 28.738 -0.082 0.000 0.997 96 Q HN 0.296 nan 8.270 nan 0.000 0.497 97 A N 0.577 123.451 122.820 0.090 0.000 2.140 97 A HA 0.353 5.089 4.320 0.693 0.000 0.209 97 A C 0.900 178.680 177.584 0.326 0.000 1.181 97 A CA 0.284 52.387 52.037 0.110 0.000 0.824 97 A CB 0.025 18.984 19.000 -0.068 0.000 0.879 97 A HN 0.327 nan 8.150 nan 0.000 0.480 98 V N -1.545 118.584 119.914 0.359 0.000 3.036 98 V HA 0.562 5.098 4.120 0.693 0.000 0.308 98 V C -0.364 175.883 176.094 0.256 0.000 1.070 98 V CA -0.613 61.932 62.300 0.409 0.000 1.056 98 V CB 1.155 33.190 31.823 0.354 0.000 1.084 98 V HN 0.434 nan 8.190 nan 0.000 0.471 99 N N 0.773 119.638 118.700 0.275 0.000 2.697 99 N HA 0.580 5.736 4.740 0.693 0.000 0.271 99 N C -1.955 173.583 175.510 0.047 0.000 1.149 99 N CA -0.437 52.688 53.050 0.125 0.000 0.939 99 N CB 1.309 39.866 38.487 0.117 0.000 1.534 99 N HN 0.810 nan 8.380 nan 0.000 0.556 100 F N 4.223 124.019 119.950 -0.257 0.000 2.665 100 F HA 0.488 5.408 4.527 0.656 0.000 0.308 100 F C -2.113 173.474 175.800 -0.356 0.000 1.112 100 F CA -1.580 56.176 58.000 -0.407 0.000 0.972 100 F CB 1.963 40.526 39.000 -0.728 0.000 1.295 100 F HN 0.295 nan 8.300 nan 0.000 0.440 101 P HA -0.083 nan 4.420 nan 0.000 0.219 101 P C 0.386 177.299 177.300 -0.644 0.000 1.146 101 P CA 1.517 63.997 63.100 -1.033 0.000 0.808 101 P CB 0.012 30.663 31.700 -1.748 0.000 0.779 102 F N -1.570 118.345 119.950 -0.059 0.000 2.684 102 F HA 0.334 4.914 4.527 0.088 0.000 0.298 102 F C 0.699 176.605 175.800 0.177 0.000 1.120 102 F CA -0.612 57.449 58.000 0.101 0.000 1.332 102 F CB -0.427 38.664 39.000 0.152 0.000 0.986 102 F HN -0.202 nan 8.300 nan 0.000 0.524 103 L N 0.213 121.592 121.223 0.259 0.000 2.370 103 L HA 0.472 5.228 4.340 0.693 0.000 0.266 103 L C 0.153 177.098 176.870 0.126 0.000 1.002 103 L CA -0.903 54.072 54.840 0.224 0.000 0.818 103 L CB 2.535 44.718 42.059 0.207 0.000 1.325 103 L HN 0.040 nan 8.230 nan 0.000 0.418 104 T N -0.973 113.650 114.554 0.114 0.000 2.997 104 T HA 0.243 5.009 4.350 0.693 0.000 0.311 104 T C -0.024 174.670 174.700 -0.009 0.000 1.079 104 T CA -0.862 61.283 62.100 0.075 0.000 0.982 104 T CB 0.080 69.021 68.868 0.122 0.000 1.032 104 T HN 0.614 nan 8.240 nan 0.000 0.581 105 K N 3.847 124.240 120.400 -0.012 0.000 2.180 105 K HA 0.333 5.069 4.320 0.693 0.000 0.251 105 K C -0.244 176.332 176.600 -0.039 0.000 1.014 105 K CA -0.875 55.389 56.287 -0.039 0.000 0.913 105 K CB 0.568 33.063 32.500 -0.009 0.000 1.008 105 K HN 0.503 nan 8.250 nan 0.000 0.490 106 L N 2.670 123.856 121.223 -0.061 0.000 2.367 106 L HA 0.040 4.796 4.340 0.693 0.000 0.275 106 L C 1.286 178.065 176.870 -0.151 0.000 1.129 106 L CA -0.411 54.382 54.840 -0.078 0.000 0.839 106 L CB 0.920 42.934 42.059 -0.076 0.000 1.133 106 L HN 0.799 nan 8.230 nan 0.000 0.453 107 E N 2.918 122.976 120.200 -0.238 0.000 2.102 107 E HA 0.116 4.882 4.350 0.693 0.000 0.190 107 E C -0.263 175.770 176.600 -0.947 0.000 0.971 107 E CA 1.038 57.088 56.400 -0.584 0.000 0.821 107 E CB 0.239 29.540 29.700 -0.666 0.000 0.777 107 E HN 0.386 nan 8.360 nan 0.000 0.460 108 F N -0.617 119.280 119.950 -0.088 0.000 2.643 108 F HA 0.404 5.349 4.527 0.697 0.000 0.314 108 F C -0.094 175.739 175.800 0.055 0.000 1.096 108 F CA -1.103 56.911 58.000 0.024 0.000 0.953 108 F CB 1.821 40.894 39.000 0.122 0.000 1.345 108 F HN -0.265 nan 8.300 nan 0.000 0.468 109 S N 0.878 116.791 115.700 0.355 0.000 2.570 109 S HA 0.937 5.823 4.470 0.693 0.000 0.270 109 S C -1.431 173.449 174.600 0.466 0.000 1.149 109 S CA -0.747 57.590 58.200 0.229 0.000 0.837 109 S CB 2.478 65.667 63.200 -0.019 0.000 1.124 109 S HN 1.049 nan 8.310 nan 0.000 0.465 110 F N -1.607 118.556 119.950 0.356 0.000 2.900 110 F HA 0.808 5.751 4.527 0.693 0.000 0.321 110 F C -1.598 174.445 175.800 0.406 0.000 1.160 110 F CA -1.082 57.109 58.000 0.317 0.000 0.890 110 F CB 0.902 39.992 39.000 0.150 0.000 1.334 110 F HN 0.919 nan 8.300 nan 0.000 0.459 111 K N -0.046 120.607 120.400 0.422 0.000 2.512 111 K HA 0.753 5.489 4.320 0.693 0.000 0.263 111 K C -2.110 174.638 176.600 0.247 0.000 0.966 111 K CA -0.695 55.707 56.287 0.192 0.000 0.851 111 K CB 3.018 35.484 32.500 -0.057 0.000 1.395 111 K HN 0.778 nan 8.250 nan 0.000 0.440 112 D N -0.353 120.160 120.400 0.189 0.000 2.784 112 D HA 0.157 5.213 4.640 0.693 0.000 0.256 112 D C 0.344 176.674 176.300 0.050 0.000 1.129 112 D CA -0.666 53.412 54.000 0.130 0.000 1.102 112 D CB 0.077 40.967 40.800 0.150 0.000 1.330 112 D HN 0.655 nan 8.370 nan 0.000 0.626 113 N N -1.005 117.723 118.700 0.046 0.000 2.137 113 N HA -0.134 5.022 4.740 0.693 0.000 0.190 113 N C 1.145 176.643 175.510 -0.019 0.000 1.017 113 N CA 1.400 54.462 53.050 0.021 0.000 0.859 113 N CB 0.002 38.506 38.487 0.028 0.000 1.002 113 N HN 0.202 nan 8.380 nan 0.000 0.428 114 S N -0.721 114.957 115.700 -0.037 0.000 2.545 114 S HA 0.179 5.066 4.470 0.693 0.000 0.232 114 S C 0.140 174.615 174.600 -0.208 0.000 1.070 114 S CA -0.135 58.011 58.200 -0.089 0.000 0.923 114 S CB 0.398 63.565 63.200 -0.055 0.000 0.806 114 S HN 0.248 nan 8.310 nan 0.000 0.506 115 N N 0.682 119.218 118.700 -0.273 0.000 2.380 115 N HA 0.532 5.688 4.740 0.693 0.000 0.290 115 N C -1.368 173.678 175.510 -0.773 0.000 1.236 115 N CA -0.437 52.273 53.050 -0.567 0.000 0.780 115 N CB 1.466 39.505 38.487 -0.746 0.000 1.438 115 N HN 0.071 nan 8.380 nan 0.000 0.491 116 L N 1.053 121.683 121.223 -0.989 0.000 2.325 116 L HA 0.537 5.293 4.340 0.693 0.000 0.278 116 L C -1.093 175.165 176.870 -1.020 0.000 1.023 116 L CA -0.774 53.413 54.840 -1.089 0.000 0.811 116 L CB 0.742 41.965 42.059 -1.393 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.103 122.110 120.300 -0.489 0.000 2.406 117 Y HA 0.636 5.601 4.550 0.691 0.000 0.340 117 Y C -0.248 175.462 175.900 -0.316 0.000 0.975 117 Y CA -0.686 57.078 58.100 -0.559 0.000 1.056 117 Y CB 2.172 39.860 38.460 -1.286 0.000 1.210 117 Y HN 0.400 nan 8.280 nan 0.000 0.448 118 M N 3.916 123.483 119.600 -0.056 0.000 2.204 118 M HA 0.536 5.432 4.480 0.693 0.000 0.293 118 M C -1.567 174.718 176.300 -0.024 0.000 0.994 118 M CA -0.806 54.492 55.300 -0.002 0.000 0.925 118 M CB 2.104 34.736 32.600 0.054 0.000 1.577 118 M HN 0.315 nan 8.290 nan 0.000 0.439 119 V N 4.729 124.639 119.914 -0.005 0.000 2.417 119 V HA 0.599 5.135 4.120 0.693 0.000 0.291 119 V C -0.244 175.853 176.094 0.005 0.000 1.024 119 V CA -0.308 61.985 62.300 -0.012 0.000 0.861 119 V CB 1.649 33.470 31.823 -0.003 0.000 0.985 119 V HN 0.907 nan 8.190 nan 0.000 0.436 120 M N 2.303 121.959 119.600 0.094 0.000 2.658 120 M HA 0.477 5.373 4.480 0.693 0.000 0.295 120 M C -0.150 176.350 176.300 0.334 0.000 1.248 120 M CA -0.641 54.748 55.300 0.148 0.000 0.843 120 M CB 2.297 34.975 32.600 0.129 0.000 1.749 120 M HN 0.665 nan 8.290 nan 0.000 0.464 121 E N 1.055 121.436 120.200 0.300 0.000 2.502 121 E HA -0.088 4.678 4.350 0.693 0.000 0.261 121 E C -1.640 175.154 176.600 0.323 0.000 0.974 121 E CA 0.150 56.745 56.400 0.325 0.000 0.936 121 E CB 0.575 30.393 29.700 0.197 0.000 0.926 121 E HN 0.457 nan 8.360 nan 0.000 0.459 122 Y N 3.668 124.079 120.300 0.185 0.000 2.365 122 Y HA 0.412 5.387 4.550 0.707 0.000 0.340 122 Y C -0.689 175.307 175.900 0.160 0.000 1.016 122 Y CA -1.024 57.170 58.100 0.156 0.000 1.196 122 Y CB 0.870 39.405 38.460 0.124 0.000 1.167 122 Y HN 0.485 nan 8.280 nan 0.000 0.509 123 A N 9.607 132.286 122.820 -0.235 0.000 2.280 123 A HA 0.427 5.163 4.320 0.693 0.000 0.320 123 A C -2.088 175.208 177.584 -0.479 0.000 1.366 123 A CA -1.562 50.332 52.037 -0.238 0.000 0.938 123 A CB 0.222 19.241 19.000 0.033 0.000 1.157 123 A HN 0.704 nan 8.150 nan 0.000 0.536 124 P HA 0.006 nan 4.420 nan 0.000 0.241 124 P C 1.184 178.493 177.300 0.015 0.000 1.191 124 P CA 1.028 63.927 63.100 -0.334 0.000 0.771 124 P CB 0.274 31.857 31.700 -0.196 0.000 0.929 125 G N -0.396 108.396 108.800 -0.015 0.000 2.813 125 G HA2 0.337 4.713 3.960 0.693 0.000 0.209 125 G HA3 0.337 4.713 3.960 0.693 0.000 0.209 125 G C 0.812 175.727 174.900 0.024 0.000 1.150 125 G CA 0.437 45.554 45.100 0.028 0.000 0.785 125 G HN 0.601 nan 8.290 nan 0.000 0.535 126 G N -0.301 108.288 108.800 -0.351 0.000 2.728 126 G HA2 -0.156 4.220 3.960 0.693 0.000 0.294 126 G HA3 -0.156 4.220 3.960 0.693 0.000 0.294 126 G C -0.463 174.324 174.900 -0.189 0.000 1.342 126 G CA -0.566 44.020 45.100 -0.858 0.000 0.866 126 G HN 0.416 nan 8.290 nan 0.000 0.534 127 E N -0.195 119.943 120.200 -0.103 0.000 2.354 127 E HA 0.317 5.083 4.350 0.693 0.000 0.269 127 E C 1.698 178.435 176.600 0.228 0.000 1.036 127 E CA -0.108 56.373 56.400 0.135 0.000 0.876 127 E CB 1.092 30.922 29.700 0.216 0.000 1.009 127 E HN 0.558 nan 8.360 nan 0.000 0.416 128 M N 3.473 123.190 119.600 0.195 0.000 2.106 128 M HA -0.209 4.687 4.480 0.693 0.000 0.259 128 M C 1.806 178.239 176.300 0.223 0.000 1.068 128 M CA 1.641 57.057 55.300 0.194 0.000 1.100 128 M CB -0.129 32.492 32.600 0.035 0.000 1.351 128 M HN 0.725 nan 8.290 nan 0.000 0.404 129 F N 0.746 120.734 119.950 0.064 0.000 2.087 129 F HA -0.299 4.640 4.527 0.687 0.000 0.299 129 F C 2.150 177.954 175.800 0.007 0.000 1.100 129 F CA 2.394 60.413 58.000 0.032 0.000 1.226 129 F CB -0.648 38.378 39.000 0.043 0.000 0.983 129 F HN 0.178 nan 8.300 nan 0.000 0.479 130 S N -0.409 115.315 115.700 0.040 0.000 2.356 130 S HA -0.220 4.666 4.470 0.693 0.000 0.223 130 S C 1.862 176.298 174.600 -0.273 0.000 1.032 130 S CA 1.403 59.500 58.200 -0.171 0.000 1.005 130 S CB -0.713 62.383 63.200 -0.173 0.000 0.867 130 S HN 0.566 nan 8.310 nan 0.000 0.449 131 H N 0.254 119.300 119.070 -0.041 0.000 2.395 131 H HA 0.068 5.041 4.556 0.694 0.000 0.299 131 H C 2.239 177.544 175.328 -0.039 0.000 1.070 131 H CA 1.084 57.113 56.048 -0.031 0.000 1.356 131 H CB -0.531 29.226 29.762 -0.008 0.000 1.401 131 H HN 0.220 nan 8.280 nan 0.000 0.524 132 L N 1.349 122.578 121.223 0.010 0.000 2.017 132 L HA -0.134 4.622 4.340 0.693 0.000 0.208 132 L C 2.463 179.118 176.870 -0.358 0.000 1.073 132 L CA 1.457 56.062 54.840 -0.392 0.000 0.745 132 L CB -0.322 41.412 42.059 -0.542 0.000 0.894 132 L HN -0.037 nan 8.230 nan 0.000 0.432 133 R N -0.338 119.922 120.500 -0.401 0.000 2.073 133 R HA -0.159 4.597 4.340 0.693 0.000 0.234 133 R C 2.397 178.559 176.300 -0.230 0.000 1.134 133 R CA 1.716 57.590 56.100 -0.377 0.000 0.952 133 R CB -0.832 29.117 30.300 -0.585 0.000 0.850 133 R HN 0.452 nan 8.270 nan 0.000 0.433 134 R N 0.681 121.066 120.500 -0.191 0.000 2.070 134 R HA -0.047 4.709 4.340 0.693 0.000 0.233 134 R C 2.346 178.602 176.300 -0.073 0.000 1.137 134 R CA 1.500 57.534 56.100 -0.110 0.000 0.945 134 R CB -0.296 29.952 30.300 -0.086 0.000 0.845 134 R HN 0.138 nan 8.270 nan 0.000 0.430 135 I N -0.557 119.981 120.570 -0.055 0.000 2.493 135 I HA -0.064 4.523 4.170 0.693 0.000 0.254 135 I C 1.794 177.880 176.117 -0.052 0.000 1.160 135 I CA 1.241 62.528 61.300 -0.021 0.000 1.445 135 I CB -0.013 38.013 38.000 0.044 0.000 1.086 135 I HN 0.718 nan 8.210 nan 0.000 0.433 136 G N 1.321 110.053 108.800 -0.114 0.000 2.850 136 G HA2 -0.235 4.141 3.960 0.693 0.000 0.207 136 G HA3 -0.235 4.141 3.960 0.693 0.000 0.207 136 G C 0.492 175.284 174.900 -0.180 0.000 1.302 136 G CA 0.074 45.102 45.100 -0.121 0.000 0.832 136 G HN 0.496 nan 8.290 nan 0.000 0.543 137 R N -1.014 119.381 120.500 -0.175 0.000 2.733 137 R HA 0.752 5.508 4.340 0.693 0.000 0.272 137 R C -1.130 175.117 176.300 -0.089 0.000 1.029 137 R CA -0.989 54.966 56.100 -0.243 0.000 0.888 137 R CB 0.503 30.724 30.300 -0.132 0.000 1.251 137 R HN 0.244 nan 8.270 nan 0.000 0.464 141 P HA -0.189 nan 4.420 nan 0.000 0.215 141 P C 1.154 178.364 177.300 -0.151 0.000 1.153 141 P CA 1.449 64.425 63.100 -0.206 0.000 0.853 141 P CB -0.081 31.506 31.700 -0.189 0.000 0.788 142 H N -0.610 118.329 119.070 -0.220 0.000 2.321 142 H HA -0.072 4.895 4.556 0.685 0.000 0.300 142 H C 1.898 177.068 175.328 -0.264 0.000 1.087 142 H CA 1.165 57.009 56.048 -0.340 0.000 1.319 142 H CB -0.165 29.399 29.762 -0.330 0.000 1.379 142 H HN -0.006 nan 8.280 nan 0.000 0.501 143 A N 0.978 123.876 122.820 0.130 0.000 1.933 143 A HA -0.204 4.532 4.320 0.693 0.000 0.218 143 A C 2.356 180.105 177.584 0.275 0.000 1.175 143 A CA 1.642 53.852 52.037 0.288 0.000 0.628 143 A CB -0.614 18.590 19.000 0.341 0.000 0.814 143 A HN 0.497 nan 8.150 nan 0.000 0.444 144 R N -1.679 118.849 120.500 0.047 0.000 2.092 144 R HA -0.111 4.645 4.340 0.693 0.000 0.231 144 R C 1.917 178.191 176.300 -0.043 0.000 1.119 144 R CA 1.614 57.583 56.100 -0.218 0.000 0.970 144 R CB -0.464 29.285 30.300 -0.918 0.000 0.864 144 R HN 0.482 nan 8.270 nan 0.000 0.440 145 F N 0.435 120.219 119.950 -0.277 0.000 2.095 145 F HA -0.248 4.721 4.527 0.737 0.000 0.298 145 F C 1.355 177.010 175.800 -0.241 0.000 1.104 145 F CA 1.539 59.327 58.000 -0.354 0.000 1.232 145 F CB -0.430 38.249 39.000 -0.534 0.000 0.987 145 F HN 0.001 nan 8.300 nan 0.000 0.475 146 Y N 0.603 120.849 120.300 -0.090 0.000 2.145 146 Y HA -0.072 4.881 4.550 0.672 0.000 0.286 146 Y C 2.715 178.554 175.900 -0.101 0.000 1.145 146 Y CA 0.757 58.753 58.100 -0.174 0.000 1.148 146 Y CB -1.705 36.777 38.460 0.037 0.000 0.981 146 Y HN 0.173 nan 8.280 nan 0.000 0.507 147 A N 0.327 123.307 122.820 0.267 0.000 1.917 147 A HA -0.195 4.541 4.320 0.693 0.000 0.219 147 A C 2.540 180.299 177.584 0.292 0.000 1.182 147 A CA 2.260 54.514 52.037 0.361 0.000 0.633 147 A CB -1.319 18.070 19.000 0.647 0.000 0.819 147 A HN 0.414 nan 8.150 nan 0.000 0.448 148 A N -0.736 122.196 122.820 0.187 0.000 1.917 148 A HA -0.278 4.458 4.320 0.693 0.000 0.219 148 A C 2.118 179.737 177.584 0.058 0.000 1.182 148 A CA 1.901 53.942 52.037 0.006 0.000 0.633 148 A CB -0.646 18.110 19.000 -0.406 0.000 0.819 148 A HN 0.686 nan 8.150 nan 0.000 0.448 149 Q N -0.826 118.832 119.800 -0.237 0.000 2.119 149 Q HA -0.100 4.657 4.340 0.693 0.000 0.201 149 Q C 1.955 177.898 176.000 -0.094 0.000 0.972 149 Q CA 1.214 56.749 55.803 -0.445 0.000 0.847 149 Q CB -0.228 27.919 28.738 -0.985 0.000 0.903 149 Q HN 0.619 nan 8.270 nan 0.000 0.433 150 I N 0.009 120.515 120.570 -0.106 0.000 2.315 150 I HA -0.183 4.403 4.170 0.693 0.000 0.248 150 I C 2.250 178.218 176.117 -0.248 0.000 1.117 150 I CA 0.983 62.117 61.300 -0.276 0.000 1.404 150 I CB -1.067 36.728 38.000 -0.341 0.000 1.071 150 I HN 0.057 nan 8.210 nan 0.000 0.419 151 V N 1.062 121.033 119.914 0.095 0.000 2.295 151 V HA -0.253 4.283 4.120 0.693 0.000 0.246 151 V C 2.623 178.885 176.094 0.280 0.000 1.049 151 V CA 1.514 63.996 62.300 0.304 0.000 1.024 151 V CB -0.544 31.438 31.823 0.264 0.000 0.648 151 V HN 0.314 nan 8.190 nan 0.000 0.447 152 L N -0.429 120.991 121.223 0.328 0.000 2.083 152 L HA -0.163 4.593 4.340 0.693 0.000 0.209 152 L C 2.621 179.692 176.870 0.336 0.000 1.083 152 L CA 1.895 56.993 54.840 0.430 0.000 0.752 152 L CB -0.829 41.668 42.059 0.730 0.000 0.899 152 L HN 0.367 nan 8.230 nan 0.000 0.433 153 T N -0.538 114.198 114.554 0.303 0.000 2.777 153 T HA -0.121 4.645 4.350 0.693 0.000 0.266 153 T C 1.680 176.401 174.700 0.035 0.000 1.040 153 T CA 1.088 63.236 62.100 0.081 0.000 1.141 153 T CB -0.209 68.766 68.868 0.178 0.000 0.868 153 T HN 0.055 nan 8.240 nan 0.000 0.444 154 F N 1.637 121.463 119.950 -0.206 0.000 2.146 154 F HA 0.044 5.001 4.527 0.716 0.000 0.298 154 F C 2.485 177.983 175.800 -0.504 0.000 1.096 154 F CA 0.357 57.992 58.000 -0.608 0.000 1.275 154 F CB -1.084 37.311 39.000 -1.008 0.000 1.008 154 F HN 0.291 nan 8.300 nan 0.000 0.480 155 E N -0.542 119.734 120.200 0.127 0.000 2.070 155 E HA -0.321 4.445 4.350 0.693 0.000 0.197 155 E C 2.312 178.935 176.600 0.039 0.000 1.004 155 E CA 1.676 58.170 56.400 0.157 0.000 0.805 155 E CB -0.552 29.247 29.700 0.166 0.000 0.744 155 E HN 0.425 nan 8.360 nan 0.000 0.451 156 Y N 1.118 121.303 120.300 -0.192 0.000 2.070 156 Y HA -0.237 4.746 4.550 0.721 0.000 0.280 156 Y C 2.075 177.816 175.900 -0.265 0.000 1.148 156 Y CA 2.029 59.936 58.100 -0.322 0.000 1.125 156 Y CB -0.466 37.463 38.460 -0.886 0.000 0.975 156 Y HN 0.027 nan 8.280 nan 0.000 0.492 157 L N -0.675 120.420 121.223 -0.214 0.000 1.989 157 L HA -0.314 4.442 4.340 0.693 0.000 0.211 157 L C 2.563 179.324 176.870 -0.182 0.000 1.071 157 L CA 1.691 56.394 54.840 -0.228 0.000 0.749 157 L CB -0.946 41.112 42.059 -0.002 0.000 0.890 157 L HN 0.341 nan 8.230 nan 0.000 0.431 158 H N -0.425 118.535 119.070 -0.183 0.000 2.422 158 H HA -0.127 4.851 4.556 0.704 0.000 0.298 158 H C 2.604 177.823 175.328 -0.182 0.000 1.098 158 H CA 1.441 57.394 56.048 -0.158 0.000 1.315 158 H CB -0.577 29.159 29.762 -0.043 0.000 1.382 158 H HN 0.418 nan 8.280 nan 0.000 0.523 159 S N 0.278 115.928 115.700 -0.084 0.000 2.447 159 S HA -0.045 4.841 4.470 0.693 0.000 0.233 159 S C 1.740 176.172 174.600 -0.280 0.000 1.006 159 S CA 0.607 58.715 58.200 -0.153 0.000 0.957 159 S CB -0.451 62.657 63.200 -0.154 0.000 0.773 159 S HN 0.354 nan 8.310 nan 0.000 0.507 160 L N 1.169 122.126 121.223 -0.444 0.000 2.653 160 L HA 0.257 5.013 4.340 0.693 0.000 0.231 160 L C -0.147 176.437 176.870 -0.477 0.000 1.153 160 L CA 0.009 54.477 54.840 -0.620 0.000 0.933 160 L CB -0.524 40.832 42.059 -1.173 0.000 1.175 160 L HN 0.162 nan 8.230 nan 0.000 0.473 161 D N 0.233 120.455 120.400 -0.296 0.000 3.041 161 D HA -0.161 4.895 4.640 0.693 0.000 0.220 161 D C -0.053 176.120 176.300 -0.213 0.000 1.157 161 D CA 0.763 54.628 54.000 -0.224 0.000 0.876 161 D CB -1.347 39.329 40.800 -0.206 0.000 1.107 161 D HN 0.300 nan 8.370 nan 0.000 0.422 162 L N 0.734 121.836 121.223 -0.200 0.000 2.309 162 L HA 0.546 5.302 4.340 0.693 0.000 0.282 162 L C 0.811 177.674 176.870 -0.011 0.000 1.036 162 L CA -0.645 54.134 54.840 -0.101 0.000 0.806 162 L CB 1.493 43.495 42.059 -0.095 0.000 1.220 162 L HN -0.117 nan 8.230 nan 0.000 0.429 163 I N 1.598 122.159 120.570 -0.016 0.000 2.441 163 I HA 0.151 4.737 4.170 0.693 0.000 0.295 163 I C -0.036 176.095 176.117 0.024 0.000 0.994 163 I CA -0.525 60.750 61.300 -0.041 0.000 1.144 163 I CB 2.085 40.032 38.000 -0.090 0.000 1.314 163 I HN 0.600 nan 8.210 nan 0.000 0.445 164 Y N 5.447 125.637 120.300 -0.184 0.000 2.266 164 Y HA 0.129 5.117 4.550 0.730 0.000 0.294 164 Y C 1.365 177.175 175.900 -0.150 0.000 1.127 164 Y CA 0.803 58.771 58.100 -0.221 0.000 1.140 164 Y CB 0.282 38.575 38.460 -0.279 0.000 1.071 164 Y HN 0.550 nan 8.280 nan 0.000 0.525 165 R N -0.017 120.289 120.500 -0.323 0.000 3.963 165 R HA -0.216 4.540 4.340 0.693 0.000 0.394 165 R C -0.725 175.349 176.300 -0.377 0.000 1.131 165 R CA 1.069 56.998 56.100 -0.285 0.000 1.059 165 R CB -2.186 28.013 30.300 -0.168 0.000 1.614 165 R HN 0.423 nan 8.270 nan 0.000 0.546 166 D N 0.165 120.182 120.400 -0.638 0.000 3.118 166 D HA 0.132 5.188 4.640 0.693 0.000 0.352 166 D C -0.920 175.304 176.300 -0.127 0.000 1.498 166 D CA -0.440 53.331 54.000 -0.381 0.000 0.759 166 D CB 0.362 40.967 40.800 -0.325 0.000 1.251 166 D HN 0.054 nan 8.370 nan 0.000 0.504 167 L N 2.319 123.630 121.223 0.147 0.000 2.534 167 L HA 0.274 5.030 4.340 0.693 0.000 0.271 167 L C -0.064 176.636 176.870 -0.284 0.000 1.178 167 L CA 0.982 55.971 54.840 0.248 0.000 0.907 167 L CB -0.214 42.104 42.059 0.431 0.000 1.164 167 L HN 0.222 nan 8.230 nan 0.000 0.482 168 K N 2.985 123.230 120.400 -0.259 0.000 2.625 168 K HA 0.431 5.167 4.320 0.693 0.000 0.284 168 K C -2.786 173.756 176.600 -0.097 0.000 0.984 168 K CA -1.476 54.520 56.287 -0.484 0.000 0.865 168 K CB 0.675 32.839 32.500 -0.560 0.000 1.468 168 K HN 0.009 nan 8.250 nan 0.000 0.407 169 P HA -0.170 nan 4.420 nan 0.000 0.218 169 P C 0.309 177.702 177.300 0.155 0.000 1.146 169 P CA 1.330 64.509 63.100 0.131 0.000 0.813 169 P CB 0.157 31.994 31.700 0.229 0.000 0.778 170 E N -1.064 119.190 120.200 0.090 0.000 2.265 170 E HA -0.120 4.646 4.350 0.693 0.000 0.196 170 E C 1.134 177.733 176.600 -0.002 0.000 0.996 170 E CA 0.859 57.252 56.400 -0.012 0.000 0.832 170 E CB -0.566 29.031 29.700 -0.172 0.000 0.756 170 E HN 0.255 nan 8.360 nan 0.000 0.491 171 N N -0.411 118.297 118.700 0.014 0.000 2.236 171 N HA 0.125 5.281 4.740 0.693 0.000 0.196 171 N C -0.699 174.859 175.510 0.081 0.000 1.114 171 N CA 0.143 53.218 53.050 0.042 0.000 0.859 171 N CB 0.632 39.171 38.487 0.086 0.000 0.982 171 N HN 0.090 nan 8.380 nan 0.000 0.493 172 L N 1.357 122.623 121.223 0.071 0.000 2.276 172 L HA 0.449 5.205 4.340 0.693 0.000 0.286 172 L C -0.359 176.556 176.870 0.074 0.000 1.024 172 L CA -0.413 54.459 54.840 0.053 0.000 0.826 172 L CB 0.974 43.030 42.059 -0.006 0.000 1.211 172 L HN -0.192 nan 8.230 nan 0.000 0.422 173 M N 4.318 123.981 119.600 0.106 0.000 2.264 173 M HA 0.468 5.364 4.480 0.693 0.000 0.352 173 M C -0.219 176.142 176.300 0.102 0.000 1.173 173 M CA -0.475 54.906 55.300 0.133 0.000 1.075 173 M CB 1.757 34.471 32.600 0.189 0.000 1.621 173 M HN 0.383 nan 8.290 nan 0.000 0.457 174 I N 2.729 123.355 120.570 0.095 0.000 2.353 174 I HA 0.154 4.740 4.170 0.693 0.000 0.293 174 I C 0.313 176.482 176.117 0.086 0.000 0.992 174 I CA -0.672 60.687 61.300 0.098 0.000 1.268 174 I CB 1.115 39.170 38.000 0.093 0.000 1.387 174 I HN 0.646 nan 8.210 nan 0.000 0.478 175 D N 3.936 124.404 120.400 0.115 0.000 2.506 175 D HA 0.061 5.117 4.640 0.693 0.000 0.272 175 D C 0.701 177.040 176.300 0.064 0.000 1.214 175 D CA -0.505 53.542 54.000 0.078 0.000 1.067 175 D CB 0.553 41.418 40.800 0.108 0.000 1.117 175 D HN 0.401 nan 8.370 nan 0.000 0.578 176 Q N -0.986 118.845 119.800 0.052 0.000 2.170 176 Q HA -0.144 4.612 4.340 0.693 0.000 0.203 176 Q C 1.750 177.782 176.000 0.054 0.000 0.976 176 Q CA 1.749 57.588 55.803 0.059 0.000 0.858 176 Q CB -0.156 28.641 28.738 0.098 0.000 0.907 176 Q HN 0.599 nan 8.270 nan 0.000 0.433 177 Q N -1.712 118.146 119.800 0.096 0.000 2.451 177 Q HA 0.147 4.904 4.340 0.693 0.000 0.206 177 Q C 0.666 176.790 176.000 0.207 0.000 0.947 177 Q CA 0.502 56.391 55.803 0.144 0.000 0.937 177 Q CB 0.420 29.264 28.738 0.176 0.000 1.025 177 Q HN 0.570 nan 8.270 nan 0.000 0.511 178 G N -0.006 108.894 108.800 0.167 0.000 2.176 178 G HA2 -0.282 4.094 3.960 0.693 0.000 0.253 178 G HA3 -0.282 4.094 3.960 0.693 0.000 0.253 178 G C -0.243 174.862 174.900 0.343 0.000 0.979 178 G CA -0.135 45.050 45.100 0.141 0.000 0.641 178 G HN 0.250 nan 8.290 nan 0.000 0.530 179 Y N 0.569 121.031 120.300 0.270 0.000 2.295 179 Y HA 0.652 5.567 4.550 0.608 0.000 0.331 179 Y C 1.415 177.417 175.900 0.171 0.000 1.311 179 Y CA -0.303 57.944 58.100 0.246 0.000 1.430 179 Y CB 0.565 39.144 38.460 0.198 0.000 1.339 179 Y HN 0.408 nan 8.280 nan 0.000 0.552 180 I N -0.780 119.925 120.570 0.225 0.000 2.750 180 I HA 0.624 5.211 4.170 0.693 0.000 0.308 180 I C -1.148 175.094 176.117 0.210 0.000 1.016 180 I CA -1.235 60.147 61.300 0.136 0.000 1.098 180 I CB 1.983 39.971 38.000 -0.019 0.000 1.279 180 I HN 0.252 nan 8.210 nan 0.000 0.454 181 K N 4.057 124.559 120.400 0.171 0.000 2.463 181 K HA 0.453 5.190 4.320 0.693 0.000 0.255 181 K C -1.087 175.611 176.600 0.163 0.000 0.942 181 K CA -0.766 55.639 56.287 0.197 0.000 0.814 181 K CB 2.641 35.249 32.500 0.180 0.000 1.122 181 K HN 0.526 nan 8.250 nan 0.000 0.425 182 V N 2.439 122.456 119.914 0.173 0.000 2.508 182 V HA 0.194 4.730 4.120 0.693 0.000 0.281 182 V C 0.758 177.029 176.094 0.295 0.000 1.041 182 V CA 0.152 62.528 62.300 0.126 0.000 1.016 182 V CB 1.086 32.887 31.823 -0.036 0.000 0.984 182 V HN 0.817 nan 8.190 nan 0.000 0.478 183 T N 2.411 117.135 114.554 0.283 0.000 2.804 183 T HA 0.456 5.222 4.350 0.693 0.000 0.290 183 T C -0.957 173.963 174.700 0.366 0.000 1.099 183 T CA -0.229 62.102 62.100 0.384 0.000 1.011 183 T CB 1.381 70.390 68.868 0.236 0.000 1.291 183 T HN 0.899 nan 8.240 nan 0.000 0.523 184 D N 0.576 121.185 120.400 0.349 0.000 4.353 184 D HA -0.148 4.908 4.640 0.693 0.000 0.242 184 D C -0.788 175.704 176.300 0.320 0.000 1.063 184 D CA 0.396 54.532 54.000 0.226 0.000 1.224 184 D CB -1.009 39.781 40.800 -0.017 0.000 0.831 184 D HN 0.405 nan 8.370 nan 0.000 0.405 185 F N 1.048 121.086 119.950 0.147 0.000 2.819 185 F HA 0.365 5.290 4.527 0.663 0.000 0.294 185 F C 2.150 177.946 175.800 -0.008 0.000 1.166 185 F CA 0.164 58.262 58.000 0.164 0.000 1.374 185 F CB 0.570 39.703 39.000 0.223 0.000 0.956 185 F HN 0.376 nan 8.300 nan 0.000 0.509 186 G N -0.415 108.355 108.800 -0.050 0.000 2.462 186 G HA2 -0.259 4.117 3.960 0.693 0.000 0.220 186 G HA3 -0.259 4.117 3.960 0.693 0.000 0.220 186 G C 1.089 175.578 174.900 -0.686 0.000 1.121 186 G CA 0.823 45.713 45.100 -0.351 0.000 0.758 186 G HN 0.337 nan 8.290 nan 0.000 0.559 187 F N 0.797 120.649 119.950 -0.163 0.000 2.661 187 F HA 0.595 5.536 4.527 0.690 0.000 0.306 187 F C 1.320 176.985 175.800 -0.225 0.000 1.094 187 F CA -1.138 56.666 58.000 -0.326 0.000 1.254 187 F CB 0.184 38.978 39.000 -0.344 0.000 1.040 187 F HN 0.146 nan 8.300 nan 0.000 0.562 188 A N 1.455 124.288 122.820 0.022 0.000 2.388 188 A HA 0.529 5.265 4.320 0.693 0.000 0.257 188 A C 0.176 177.868 177.584 0.180 0.000 1.095 188 A CA -0.131 51.980 52.037 0.124 0.000 0.791 188 A CB 0.489 19.704 19.000 0.359 0.000 1.029 188 A HN 0.257 nan 8.150 nan 0.000 0.489 189 K N 1.361 121.853 120.400 0.153 0.000 2.523 189 K HA 0.385 5.121 4.320 0.693 0.000 0.257 189 K C -1.035 175.619 176.600 0.090 0.000 0.932 189 K CA -0.648 55.735 56.287 0.161 0.000 0.812 189 K CB 1.695 34.276 32.500 0.136 0.000 1.326 189 K HN 0.774 nan 8.250 nan 0.000 0.433 190 R N 3.143 123.702 120.500 0.099 0.000 2.196 190 R HA 0.394 5.151 4.340 0.693 0.000 0.340 190 R C -1.507 174.787 176.300 -0.011 0.000 1.043 190 R CA -0.398 55.667 56.100 -0.058 0.000 0.883 190 R CB 1.058 31.169 30.300 -0.315 0.000 1.078 190 R HN 0.330 nan 8.270 nan 0.000 0.462 191 V N 5.052 124.926 119.914 -0.066 0.000 2.777 191 V HA 0.244 4.780 4.120 0.693 0.000 0.306 191 V C -0.293 175.741 176.094 -0.101 0.000 1.112 191 V CA -0.608 61.655 62.300 -0.062 0.000 0.917 191 V CB 2.138 33.911 31.823 -0.082 0.000 1.018 191 V HN 0.908 nan 8.190 nan 0.000 0.426 192 K N 3.318 123.671 120.400 -0.078 0.000 2.211 192 K HA 0.300 5.036 4.320 0.693 0.000 0.201 192 K C 1.172 177.714 176.600 -0.097 0.000 1.052 192 K CA 1.054 57.291 56.287 -0.084 0.000 0.973 192 K CB 0.304 32.772 32.500 -0.053 0.000 0.766 192 K HN 0.842 nan 8.250 nan 0.000 0.466 193 G N 0.601 109.339 108.800 -0.103 0.000 2.975 193 G HA2 0.209 4.585 3.960 0.693 0.000 0.159 193 G HA3 0.209 4.585 3.960 0.693 0.000 0.159 193 G C -0.400 174.353 174.900 -0.245 0.000 1.525 193 G CA -0.402 44.618 45.100 -0.132 0.000 1.075 193 G HN 0.058 nan 8.290 nan 0.000 0.574 194 R N -1.230 119.053 120.500 -0.361 0.000 2.532 194 R HA 0.596 5.352 4.340 0.693 0.000 0.272 194 R C -0.518 175.160 176.300 -1.036 0.000 1.032 194 R CA -0.211 55.490 56.100 -0.664 0.000 1.089 194 R CB 1.420 31.277 30.300 -0.738 0.000 1.098 194 R HN 0.440 nan 8.270 nan 0.000 0.526 195 T N -0.144 113.643 114.554 -1.279 0.000 2.865 195 T HA 0.547 5.313 4.350 0.693 0.000 0.294 195 T C -1.350 172.476 174.700 -1.455 0.000 1.119 195 T CA -0.643 60.717 62.100 -1.234 0.000 1.007 195 T CB 0.876 69.372 68.868 -0.620 0.000 1.225 195 T HN 0.433 nan 8.240 nan 0.000 0.515 199 C N 1.159 120.349 119.300 -0.183 0.000 3.241 199 C HA 1.057 5.934 4.460 0.693 0.000 0.312 199 C C 0.429 175.137 174.990 -0.470 0.000 1.350 199 C CA 0.227 58.977 59.018 -0.447 0.000 1.415 199 C CB 1.099 28.429 27.740 -0.683 0.000 1.770 199 C HN 1.532 nan 8.230 nan 0.000 0.466 200 G N 0.704 109.132 108.800 -0.620 0.000 2.298 200 G HA2 0.428 4.804 3.960 0.693 0.000 0.309 200 G HA3 0.428 4.804 3.960 0.693 0.000 0.309 200 G C -0.950 173.845 174.900 -0.176 0.000 1.279 200 G CA -0.088 44.800 45.100 -0.354 0.000 1.042 200 G HN 1.343 nan 8.290 nan 0.000 0.480 201 T N 2.344 116.888 114.554 -0.017 0.000 2.807 201 T HA 0.602 5.368 4.350 0.693 0.000 0.279 201 T C -1.493 173.334 174.700 0.211 0.000 0.993 201 T CA -0.716 61.441 62.100 0.096 0.000 0.970 201 T CB 2.371 71.300 68.868 0.101 0.000 0.950 201 T HN 0.275 nan 8.240 nan 0.000 0.441 202 P HA -0.155 nan 4.420 nan 0.000 0.215 202 P C 1.200 178.693 177.300 0.321 0.000 1.163 202 P CA 1.207 64.505 63.100 0.330 0.000 0.894 202 P CB 0.240 32.042 31.700 0.171 0.000 0.791 203 E N -2.384 117.998 120.200 0.304 0.000 2.267 203 E HA -0.178 4.588 4.350 0.693 0.000 0.197 203 E C 1.237 177.953 176.600 0.193 0.000 0.998 203 E CA 1.120 57.682 56.400 0.269 0.000 0.830 203 E CB -0.637 29.219 29.700 0.260 0.000 0.751 203 E HN 0.466 nan 8.360 nan 0.000 0.491 204 Y N -0.564 119.890 120.300 0.256 0.000 2.467 204 Y HA 0.243 5.212 4.550 0.698 0.000 0.250 204 Y C 0.205 176.262 175.900 0.262 0.000 1.155 204 Y CA -0.323 57.953 58.100 0.292 0.000 1.249 204 Y CB 0.404 38.991 38.460 0.212 0.000 1.146 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.161 122.519 121.223 0.224 0.000 2.462 205 L HA 0.252 5.008 4.340 0.693 0.000 0.272 205 L C 0.790 177.473 176.870 -0.312 0.000 1.166 205 L CA -0.581 54.228 54.840 -0.052 0.000 0.880 205 L CB 0.329 42.307 42.059 -0.136 0.000 1.142 205 L HN 0.109 nan 8.230 nan 0.000 0.473 206 A N 6.219 128.687 122.820 -0.586 0.000 2.425 206 A HA 0.279 5.015 4.320 0.693 0.000 0.242 206 A C -1.451 175.594 177.584 -0.900 0.000 1.077 206 A CA -1.040 50.281 52.037 -1.192 0.000 0.781 206 A CB -0.038 18.497 19.000 -0.774 0.000 1.020 206 A HN 0.615 nan 8.150 nan 0.000 0.494 207 P HA -0.196 nan 4.420 nan 0.000 0.216 207 P C 1.245 178.298 177.300 -0.411 0.000 1.150 207 P CA 1.642 64.378 63.100 -0.607 0.000 0.837 207 P CB 0.019 31.399 31.700 -0.534 0.000 0.786 208 E N 0.199 120.172 120.200 -0.379 0.000 2.204 208 E HA -0.139 4.627 4.350 0.693 0.000 0.195 208 E C 1.970 178.436 176.600 -0.224 0.000 0.990 208 E CA 1.062 57.325 56.400 -0.230 0.000 0.821 208 E CB -1.131 28.480 29.700 -0.149 0.000 0.750 208 E HN 0.287 nan 8.360 nan 0.000 0.477 209 I N 1.043 121.379 120.570 -0.390 0.000 2.202 209 I HA -0.212 4.375 4.170 0.693 0.000 0.242 209 I C 2.697 178.632 176.117 -0.304 0.000 1.091 209 I CA 0.934 61.990 61.300 -0.407 0.000 1.368 209 I CB -0.262 37.380 38.000 -0.597 0.000 1.058 209 I HN -0.001 nan 8.210 nan 0.000 0.410 210 I N 0.684 121.027 120.570 -0.377 0.000 2.264 210 I HA -0.281 4.305 4.170 0.693 0.000 0.248 210 I C 1.993 177.959 176.117 -0.252 0.000 1.111 210 I CA 1.489 62.549 61.300 -0.400 0.000 1.382 210 I CB -0.174 37.557 38.000 -0.448 0.000 1.060 210 I HN 0.207 nan 8.210 nan 0.000 0.418 211 L N -0.331 120.774 121.223 -0.196 0.000 2.627 211 L HA 0.079 4.835 4.340 0.693 0.000 0.233 211 L C 1.193 178.027 176.870 -0.061 0.000 1.144 211 L CA 0.016 54.785 54.840 -0.118 0.000 0.892 211 L CB -0.166 41.828 42.059 -0.109 0.000 1.039 211 L HN 0.212 nan 8.230 nan 0.000 0.442 212 S N 0.200 115.871 115.700 -0.050 0.000 3.698 212 S HA -0.162 4.724 4.470 0.693 0.000 0.338 212 S C 0.419 175.080 174.600 0.102 0.000 1.089 212 S CA 0.739 58.958 58.200 0.031 0.000 0.991 212 S CB -0.880 62.328 63.200 0.012 0.000 0.909 212 S HN 0.482 nan 8.310 nan 0.000 0.485 213 K N 0.470 120.926 120.400 0.094 0.000 2.090 213 K HA 0.554 5.290 4.320 0.693 0.000 0.249 213 K C 0.949 177.646 176.600 0.162 0.000 0.995 213 K CA -0.180 56.182 56.287 0.124 0.000 0.914 213 K CB 0.630 33.158 32.500 0.047 0.000 1.057 213 K HN 0.280 nan 8.250 nan 0.000 0.462 214 G N 1.223 110.073 108.800 0.083 0.000 2.398 214 G HA2 0.229 4.605 3.960 0.693 0.000 0.246 214 G HA3 0.229 4.605 3.960 0.693 0.000 0.246 214 G C -0.839 173.904 174.900 -0.262 0.000 1.289 214 G CA 0.127 44.973 45.100 -0.422 0.000 0.869 214 G HN 0.596 nan 8.290 nan 0.000 0.543 215 Y N 0.521 120.566 120.300 -0.426 0.000 2.669 215 Y HA 0.765 5.730 4.550 0.692 0.000 0.335 215 Y C -0.354 175.368 175.900 -0.296 0.000 1.116 215 Y CA -1.555 56.376 58.100 -0.282 0.000 1.081 215 Y CB 1.510 39.836 38.460 -0.223 0.000 1.297 215 Y HN 0.652 nan 8.280 nan 0.000 0.484 216 N N -0.904 117.809 118.700 0.022 0.000 3.387 216 N HA 0.199 5.355 4.740 0.693 0.000 0.322 216 N C 0.019 175.502 175.510 -0.045 0.000 1.588 216 N CA -0.616 52.379 53.050 -0.091 0.000 0.778 216 N CB 0.549 38.960 38.487 -0.127 0.000 1.883 216 N HN 0.784 nan 8.380 nan 0.000 0.628 217 K N -1.387 118.895 120.400 -0.196 0.000 2.286 217 K HA -0.102 4.634 4.320 0.693 0.000 0.203 217 K C 1.428 177.904 176.600 -0.208 0.000 1.045 217 K CA 1.585 57.627 56.287 -0.409 0.000 0.935 217 K CB -0.594 31.396 32.500 -0.851 0.000 0.737 217 K HN 0.470 nan 8.250 nan 0.000 0.460 218 A N 2.131 124.969 122.820 0.029 0.000 2.024 218 A HA -0.129 4.607 4.320 0.693 0.000 0.220 218 A C 2.437 180.144 177.584 0.205 0.000 1.164 218 A CA 1.722 53.899 52.037 0.234 0.000 0.643 218 A CB -0.842 18.277 19.000 0.200 0.000 0.806 218 A HN 0.370 nan 8.150 nan 0.000 0.451 219 V N -2.149 117.799 119.914 0.056 0.000 2.490 219 V HA -0.213 4.323 4.120 0.693 0.000 0.250 219 V C 1.699 177.841 176.094 0.079 0.000 1.061 219 V CA 2.397 64.706 62.300 0.014 0.000 1.064 219 V CB -0.804 30.897 31.823 -0.203 0.000 0.670 219 V HN 0.384 nan 8.190 nan 0.000 0.461 220 D N -0.095 120.253 120.400 -0.086 0.000 2.144 220 D HA -0.117 4.940 4.640 0.693 0.000 0.200 220 D C 1.807 178.133 176.300 0.044 0.000 0.978 220 D CA 1.759 55.605 54.000 -0.258 0.000 0.833 220 D CB -0.306 39.937 40.800 -0.928 0.000 0.961 220 D HN 0.743 nan 8.370 nan 0.000 0.470 221 W N 0.312 121.806 121.300 0.324 0.000 2.436 221 W HA -0.051 5.025 4.660 0.692 0.000 0.284 221 W C 2.363 179.098 176.519 0.359 0.000 1.225 221 W CA -0.354 57.219 57.345 0.380 0.000 1.271 221 W CB -0.378 29.275 29.460 0.321 0.000 1.114 221 W HN 0.052 nan 8.180 nan 0.000 0.559 222 W N 1.597 123.118 121.300 0.368 0.000 2.355 222 W HA -0.242 4.833 4.660 0.692 0.000 0.309 222 W C 2.055 178.736 176.519 0.270 0.000 1.206 222 W CA 2.529 60.029 57.345 0.259 0.000 1.284 222 W CB -0.941 28.610 29.460 0.152 0.000 1.145 222 W HN -0.089 nan 8.180 nan 0.000 0.502 223 A N 1.073 124.241 122.820 0.579 0.000 1.940 223 A HA -0.242 4.494 4.320 0.693 0.000 0.219 223 A C 2.017 179.894 177.584 0.489 0.000 1.176 223 A CA 1.912 54.287 52.037 0.564 0.000 0.631 223 A CB -1.229 18.090 19.000 0.532 0.000 0.814 223 A HN 0.362 nan 8.150 nan 0.000 0.446 224 L N 0.150 121.666 121.223 0.488 0.000 2.042 224 L HA -0.071 4.686 4.340 0.693 0.000 0.210 224 L C 2.399 179.433 176.870 0.275 0.000 1.076 224 L CA 2.308 57.403 54.840 0.426 0.000 0.749 224 L CB -1.011 41.386 42.059 0.564 0.000 0.893 224 L HN 0.311 nan 8.230 nan 0.000 0.432 225 G N -1.151 107.746 108.800 0.162 0.000 2.440 225 G HA2 -0.219 4.157 3.960 0.693 0.000 0.218 225 G HA3 -0.219 4.157 3.960 0.693 0.000 0.218 225 G C 1.509 176.377 174.900 -0.053 0.000 1.154 225 G CA 1.159 46.245 45.100 -0.023 0.000 0.767 225 G HN 0.347 nan 8.290 nan 0.000 0.552 226 V N 0.693 120.539 119.914 -0.113 0.000 2.295 226 V HA -0.134 4.402 4.120 0.693 0.000 0.246 226 V C 2.677 178.785 176.094 0.025 0.000 1.049 226 V CA 1.634 63.814 62.300 -0.201 0.000 1.024 226 V CB -0.572 30.951 31.823 -0.501 0.000 0.648 226 V HN 0.342 nan 8.190 nan 0.000 0.447 227 L N -0.024 121.386 121.223 0.310 0.000 2.012 227 L HA -0.159 4.597 4.340 0.693 0.000 0.210 227 L C 2.207 179.219 176.870 0.237 0.000 1.073 227 L CA 1.976 57.058 54.840 0.404 0.000 0.748 227 L CB -0.449 41.851 42.059 0.402 0.000 0.891 227 L HN 0.217 nan 8.230 nan 0.000 0.431 228 I N -1.898 118.775 120.570 0.172 0.000 2.226 228 I HA -0.334 4.252 4.170 0.693 0.000 0.245 228 I C 2.358 178.473 176.117 -0.004 0.000 1.100 228 I CA 1.515 62.852 61.300 0.063 0.000 1.374 228 I CB -0.520 37.432 38.000 -0.080 0.000 1.057 228 I HN 0.332 nan 8.210 nan 0.000 0.413 229 Y N 1.696 121.956 120.300 -0.067 0.000 2.097 229 Y HA -0.330 4.634 4.550 0.691 0.000 0.282 229 Y C 2.623 178.542 175.900 0.033 0.000 1.152 229 Y CA 2.198 60.317 58.100 0.032 0.000 1.136 229 Y CB -0.340 38.130 38.460 0.016 0.000 0.975 229 Y HN 0.168 nan 8.280 nan 0.000 0.498 230 E N -0.419 119.950 120.200 0.281 0.000 2.077 230 E HA -0.246 4.520 4.350 0.693 0.000 0.193 230 E C 2.230 178.815 176.600 -0.025 0.000 0.989 230 E CA 1.619 58.108 56.400 0.147 0.000 0.800 230 E CB -0.230 29.577 29.700 0.179 0.000 0.746 230 E HN 0.542 nan 8.360 nan 0.000 0.452 231 M N -0.008 119.587 119.600 -0.007 0.000 2.108 231 M HA -0.184 4.712 4.480 0.693 0.000 0.261 231 M C 2.377 178.603 176.300 -0.123 0.000 1.066 231 M CA 1.703 56.934 55.300 -0.114 0.000 1.107 231 M CB -0.135 32.572 32.600 0.178 0.000 1.356 231 M HN 0.213 nan 8.290 nan 0.000 0.406 232 A N -0.492 122.285 122.820 -0.073 0.000 1.975 232 A HA 0.210 4.946 4.320 0.693 0.000 0.215 232 A C 2.221 179.881 177.584 0.126 0.000 1.170 232 A CA 1.360 53.347 52.037 -0.083 0.000 0.656 232 A CB -0.502 18.191 19.000 -0.512 0.000 0.821 232 A HN 0.468 nan 8.150 nan 0.000 0.449 233 A N -2.094 120.743 122.820 0.027 0.000 1.997 233 A HA 0.416 5.152 4.320 0.693 0.000 0.212 233 A C 1.964 179.315 177.584 -0.388 0.000 1.178 233 A CA 1.418 53.306 52.037 -0.249 0.000 0.698 233 A CB -0.571 17.883 19.000 -0.909 0.000 0.842 233 A HN 1.769 nan 8.150 nan 0.000 0.458 234 G N -2.475 106.143 108.800 -0.303 0.000 2.175 234 G HA2 -0.239 4.137 3.960 0.693 0.000 0.244 234 G HA3 -0.239 4.137 3.960 0.693 0.000 0.244 234 G C 0.069 174.908 174.900 -0.102 0.000 0.982 234 G CA 0.684 45.652 45.100 -0.220 0.000 0.641 234 G HN 1.567 nan 8.290 nan 0.000 0.527 235 Y N -1.892 118.413 120.300 0.009 0.000 2.597 235 Y HA 0.816 5.783 4.550 0.696 0.000 0.340 235 Y C -2.934 173.062 175.900 0.160 0.000 1.097 235 Y CA -3.118 54.970 58.100 -0.019 0.000 1.037 235 Y CB 0.594 38.963 38.460 -0.151 0.000 1.305 235 Y HN 0.070 nan 8.280 nan 0.000 0.463 236 P HA 0.253 nan 4.420 nan 0.000 0.276 236 P C -2.259 175.052 177.300 0.019 0.000 1.252 236 P CA -1.938 61.259 63.100 0.162 0.000 0.802 236 P CB 1.146 32.898 31.700 0.087 0.000 1.035 237 P HA -0.008 nan 4.420 nan 0.000 0.221 237 P C -0.365 176.273 177.300 -1.104 0.000 1.150 237 P CA 1.372 63.563 63.100 -1.514 0.000 0.800 237 P CB 0.038 30.442 31.700 -2.160 0.000 0.787 238 F N 1.225 121.090 119.950 -0.142 0.000 2.500 238 F HA 0.442 5.384 4.527 0.692 0.000 0.349 238 F C -0.060 175.775 175.800 0.059 0.000 1.127 238 F CA -1.397 56.553 58.000 -0.083 0.000 0.998 238 F CB 0.827 39.801 39.000 -0.042 0.000 1.237 238 F HN -0.206 nan 8.300 nan 0.000 0.439 239 F N 0.916 120.906 119.950 0.066 0.000 2.613 239 F HA 1.019 5.962 4.527 0.694 0.000 0.310 239 F C -0.880 174.922 175.800 0.004 0.000 1.085 239 F CA -1.455 56.567 58.000 0.037 0.000 0.945 239 F CB 1.512 40.529 39.000 0.029 0.000 1.298 239 F HN 0.639 nan 8.300 nan 0.000 0.455 240 A N 1.695 124.636 122.820 0.202 0.000 2.511 240 A HA 0.449 5.185 4.320 0.693 0.000 0.293 240 A C -0.550 177.101 177.584 0.112 0.000 1.098 240 A CA -0.509 51.571 52.037 0.072 0.000 0.643 240 A CB 0.612 19.588 19.000 -0.039 0.000 1.302 240 A HN 0.733 nan 8.150 nan 0.000 0.446 241 D N 0.021 120.454 120.400 0.055 0.000 2.234 241 D HA 0.054 5.110 4.640 0.693 0.000 0.205 241 D C -0.172 176.136 176.300 0.013 0.000 0.962 241 D CA 1.300 55.328 54.000 0.046 0.000 0.855 241 D CB 0.371 41.190 40.800 0.032 0.000 0.951 241 D HN 0.365 nan 8.370 nan 0.000 0.500 242 Q N -0.691 119.095 119.800 -0.023 0.000 2.375 242 Q HA 0.262 5.018 4.340 0.693 0.000 0.271 242 Q C -1.915 173.997 176.000 -0.148 0.000 1.074 242 Q CA -1.880 53.887 55.803 -0.060 0.000 0.808 242 Q CB 2.126 30.832 28.738 -0.053 0.000 1.327 242 Q HN -0.182 nan 8.270 nan 0.000 0.441 243 P HA -0.150 nan 4.420 nan 0.000 0.216 243 P C 1.223 178.019 177.300 -0.840 0.000 1.154 243 P CA 1.382 64.168 63.100 -0.523 0.000 0.865 243 P CB 0.246 31.715 31.700 -0.385 0.000 0.789 244 I N -1.031 119.288 120.570 -0.420 0.000 2.208 244 I HA -0.299 4.287 4.170 0.693 0.000 0.245 244 I C 2.223 178.230 176.117 -0.182 0.000 1.097 244 I CA 1.437 62.605 61.300 -0.220 0.000 1.363 244 I CB -0.569 37.403 38.000 -0.048 0.000 1.051 244 I HN 0.003 nan 8.210 nan 0.000 0.413 245 Q N 0.302 120.002 119.800 -0.167 0.000 2.230 245 Q HA -0.038 4.718 4.340 0.693 0.000 0.202 245 Q C 2.182 178.112 176.000 -0.117 0.000 0.963 245 Q CA 1.317 57.056 55.803 -0.108 0.000 0.866 245 Q CB -0.383 28.305 28.738 -0.082 0.000 0.931 245 Q HN 0.575 nan 8.270 nan 0.000 0.452 246 I N -0.124 120.332 120.570 -0.189 0.000 2.226 246 I HA -0.277 4.309 4.170 0.693 0.000 0.245 246 I C 1.801 177.881 176.117 -0.061 0.000 1.100 246 I CA 1.156 62.382 61.300 -0.124 0.000 1.374 246 I CB -0.419 37.492 38.000 -0.148 0.000 1.057 246 I HN 0.091 nan 8.210 nan 0.000 0.413 247 Y N 1.331 121.594 120.300 -0.061 0.000 2.224 247 Y HA -0.200 4.766 4.550 0.692 0.000 0.289 247 Y C 2.509 178.329 175.900 -0.132 0.000 1.146 247 Y CA 0.675 58.708 58.100 -0.111 0.000 1.182 247 Y CB -1.162 37.245 38.460 -0.089 0.000 0.983 247 Y HN 0.259 nan 8.280 nan 0.000 0.524 248 E N 0.365 120.587 120.200 0.036 0.000 2.085 248 E HA -0.218 4.548 4.350 0.693 0.000 0.194 248 E C 2.054 178.618 176.600 -0.059 0.000 0.994 248 E CA 1.542 57.932 56.400 -0.018 0.000 0.801 248 E CB -0.175 29.511 29.700 -0.025 0.000 0.743 248 E HN 0.471 nan 8.360 nan 0.000 0.453 249 K N 0.405 120.765 120.400 -0.066 0.000 2.057 249 K HA -0.105 4.631 4.320 0.693 0.000 0.206 249 K C 2.166 178.596 176.600 -0.282 0.000 1.050 249 K CA 1.012 57.259 56.287 -0.067 0.000 0.935 249 K CB -0.100 32.430 32.500 0.049 0.000 0.715 249 K HN 0.118 nan 8.250 nan 0.000 0.439 250 I N 1.008 121.291 120.570 -0.478 0.000 2.179 250 I HA -0.254 4.332 4.170 0.693 0.000 0.242 250 I C 2.362 178.225 176.117 -0.424 0.000 1.088 250 I CA 1.186 61.997 61.300 -0.815 0.000 1.357 250 I CB -0.408 37.280 38.000 -0.519 0.000 1.051 250 I HN 0.036 nan 8.210 nan 0.000 0.409 251 V N -1.429 118.334 119.914 -0.252 0.000 2.809 251 V HA -0.143 4.393 4.120 0.693 0.000 0.256 251 V C 2.559 178.590 176.094 -0.105 0.000 1.080 251 V CA 1.507 63.702 62.300 -0.174 0.000 1.102 251 V CB -0.837 30.905 31.823 -0.135 0.000 0.705 251 V HN 0.535 nan 8.190 nan 0.000 0.475 252 S N 1.568 117.214 115.700 -0.091 0.000 2.392 252 S HA -0.016 4.870 4.470 0.693 0.000 0.232 252 S C 1.952 176.545 174.600 -0.012 0.000 1.041 252 S CA 2.075 60.250 58.200 -0.042 0.000 1.026 252 S CB -1.066 62.116 63.200 -0.029 0.000 0.845 252 S HN 2.172 nan 8.310 nan 0.000 0.465 253 G N 0.332 109.138 108.800 0.010 0.000 2.134 253 G HA2 -0.155 4.221 3.960 0.693 0.000 0.209 253 G HA3 -0.155 4.221 3.960 0.693 0.000 0.209 253 G C -0.253 174.693 174.900 0.077 0.000 0.993 253 G CA 0.092 45.226 45.100 0.057 0.000 0.669 253 G HN 0.720 nan 8.290 nan 0.000 0.519 254 K N -0.386 120.071 120.400 0.094 0.000 2.468 254 K HA 0.742 5.478 4.320 0.693 0.000 0.252 254 K C -0.553 176.100 176.600 0.089 0.000 0.932 254 K CA -0.661 55.662 56.287 0.059 0.000 0.794 254 K CB 3.397 35.906 32.500 0.014 0.000 1.241 254 K HN 0.839 nan 8.250 nan 0.000 0.428 255 V N -0.029 119.830 119.914 -0.091 0.000 2.971 255 V HA 0.604 5.140 4.120 0.693 0.000 0.309 255 V C -1.366 174.403 176.094 -0.542 0.000 1.130 255 V CA -0.931 61.163 62.300 -0.344 0.000 0.964 255 V CB 2.051 33.545 31.823 -0.548 0.000 1.029 255 V HN 0.726 nan 8.190 nan 0.000 0.427 256 R N 3.354 123.547 120.500 -0.513 0.000 2.532 256 R HA 0.696 5.452 4.340 0.693 0.000 0.295 256 R C -1.558 174.426 176.300 -0.526 0.000 0.968 256 R CA -0.379 55.454 56.100 -0.445 0.000 0.916 256 R CB 1.896 32.069 30.300 -0.212 0.000 1.124 256 R HN 0.710 nan 8.270 nan 0.000 0.463 257 F N 1.978 121.856 119.950 -0.120 0.000 2.450 257 F HA 0.395 5.337 4.527 0.692 0.000 0.332 257 F C -1.643 173.824 175.800 -0.555 0.000 1.093 257 F CA -2.877 54.878 58.000 -0.408 0.000 1.003 257 F CB 0.704 39.524 39.000 -0.300 0.000 1.151 257 F HN 0.267 nan 8.300 nan 0.000 0.474 258 P HA 0.025 nan 4.420 nan 0.000 0.266 258 P C 0.652 177.664 177.300 -0.480 0.000 1.193 258 P CA 0.118 62.815 63.100 -0.671 0.000 0.770 258 P CB 0.591 31.596 31.700 -1.158 0.000 0.836 259 S N 1.184 116.750 115.700 -0.222 0.000 2.442 259 S HA -0.233 4.653 4.470 0.693 0.000 0.236 259 S C 1.520 176.111 174.600 -0.015 0.000 1.007 259 S CA 1.438 59.593 58.200 -0.075 0.000 0.965 259 S CB -1.300 61.899 63.200 -0.003 0.000 0.773 259 S HN 0.718 nan 8.310 nan 0.000 0.504 260 H N -0.687 118.409 119.070 0.044 0.000 2.547 260 H HA 0.340 5.311 4.556 0.692 0.000 0.272 260 H C -0.020 175.429 175.328 0.201 0.000 0.989 260 H CA -0.392 55.715 56.048 0.098 0.000 1.214 260 H CB -0.701 29.111 29.762 0.084 0.000 1.389 260 H HN 0.275 nan 8.280 nan 0.000 0.577 261 F N 3.128 122.906 119.950 -0.287 0.000 2.578 261 F HA 0.085 5.030 4.527 0.696 0.000 0.381 261 F C 1.052 176.774 175.800 -0.130 0.000 1.069 261 F CA -0.593 57.274 58.000 -0.221 0.000 1.231 261 F CB 0.139 38.923 39.000 -0.359 0.000 1.086 261 F HN 0.315 nan 8.300 nan 0.000 0.564 262 S N 1.653 117.373 115.700 0.033 0.000 2.584 262 S HA 0.066 4.952 4.470 0.693 0.000 0.270 262 S C 1.304 175.881 174.600 -0.038 0.000 1.346 262 S CA -0.294 57.919 58.200 0.022 0.000 1.018 262 S CB 0.943 64.182 63.200 0.065 0.000 0.899 262 S HN 0.567 nan 8.310 nan 0.000 0.542 263 S N 1.280 116.972 115.700 -0.013 0.000 2.365 263 S HA -0.140 4.746 4.470 0.693 0.000 0.225 263 S C 1.375 175.947 174.600 -0.046 0.000 1.039 263 S CA 1.673 59.853 58.200 -0.034 0.000 1.033 263 S CB -0.686 62.513 63.200 -0.003 0.000 0.887 263 S HN 0.816 nan 8.310 nan 0.000 0.447 264 D N 0.848 121.262 120.400 0.024 0.000 2.144 264 D HA -0.036 5.020 4.640 0.693 0.000 0.200 264 D C 1.853 178.128 176.300 -0.041 0.000 0.978 264 D CA 0.446 54.519 54.000 0.122 0.000 0.833 264 D CB -0.386 40.563 40.800 0.249 0.000 0.961 264 D HN 0.218 nan 8.370 nan 0.000 0.470 265 L N 1.349 122.392 121.223 -0.299 0.000 2.027 265 L HA -0.108 4.648 4.340 0.693 0.000 0.206 265 L C 1.853 178.286 176.870 -0.727 0.000 1.074 265 L CA 1.785 56.090 54.840 -0.892 0.000 0.745 265 L CB -0.437 41.051 42.059 -0.952 0.000 0.898 265 L HN -0.165 nan 8.230 nan 0.000 0.433 266 K N -0.524 119.527 120.400 -0.583 0.000 2.063 266 K HA -0.251 4.486 4.320 0.693 0.000 0.208 266 K C 1.882 178.146 176.600 -0.561 0.000 1.048 266 K CA 1.886 57.680 56.287 -0.822 0.000 0.928 266 K CB -0.325 31.770 32.500 -0.673 0.000 0.713 266 K HN 0.478 nan 8.250 nan 0.000 0.442 267 D N 0.584 120.803 120.400 -0.302 0.000 2.117 267 D HA -0.153 4.903 4.640 0.693 0.000 0.198 267 D C 1.822 177.967 176.300 -0.259 0.000 0.982 267 D CA 0.490 54.401 54.000 -0.148 0.000 0.828 267 D CB 0.078 40.912 40.800 0.056 0.000 0.967 267 D HN -0.012 nan 8.370 nan 0.000 0.464 268 L N 0.309 121.249 121.223 -0.472 0.000 2.012 268 L HA -0.078 4.678 4.340 0.693 0.000 0.210 268 L C 1.959 178.538 176.870 -0.485 0.000 1.073 268 L CA 1.638 56.027 54.840 -0.752 0.000 0.748 268 L CB -0.630 40.908 42.059 -0.868 0.000 0.891 268 L HN 0.216 nan 8.230 nan 0.000 0.431 269 L N -1.069 119.899 121.223 -0.426 0.000 2.156 269 L HA -0.117 4.639 4.340 0.693 0.000 0.208 269 L C 2.719 179.530 176.870 -0.099 0.000 1.095 269 L CA 0.829 55.534 54.840 -0.225 0.000 0.770 269 L CB -0.493 41.499 42.059 -0.111 0.000 0.914 269 L HN 0.227 nan 8.230 nan 0.000 0.439 270 R N 0.286 120.726 120.500 -0.101 0.000 2.120 270 R HA -0.138 4.618 4.340 0.693 0.000 0.234 270 R C 1.712 177.944 176.300 -0.114 0.000 1.123 270 R CA 1.623 57.717 56.100 -0.009 0.000 0.975 270 R CB -0.388 29.917 30.300 0.008 0.000 0.866 270 R HN 0.509 nan 8.270 nan 0.000 0.446 271 N N -0.116 118.402 118.700 -0.302 0.000 2.416 271 N HA 0.018 5.174 4.740 0.693 0.000 0.177 271 N C 1.517 176.886 175.510 -0.233 0.000 1.036 271 N CA 0.331 53.100 53.050 -0.467 0.000 0.901 271 N CB 0.247 37.913 38.487 -1.369 0.000 0.976 271 N HN 0.096 nan 8.380 nan 0.000 0.444 272 L N 0.122 121.252 121.223 -0.154 0.000 2.145 272 L HA 0.106 4.863 4.340 0.693 0.000 0.201 272 L C 0.689 177.534 176.870 -0.042 0.000 1.075 272 L CA 0.555 55.401 54.840 0.010 0.000 0.773 272 L CB -0.066 42.004 42.059 0.018 0.000 0.936 272 L HN 0.127 nan 8.230 nan 0.000 0.451 273 L N 1.449 122.525 121.223 -0.246 0.000 2.821 273 L HA 0.069 4.825 4.340 0.693 0.000 0.239 273 L C -0.021 176.819 176.870 -0.049 0.000 1.391 273 L CA -0.207 54.264 54.840 -0.615 0.000 1.231 273 L CB -0.496 41.217 42.059 -0.577 0.000 1.598 273 L HN 0.200 nan 8.230 nan 0.000 0.428 274 Q N -0.189 119.758 119.800 0.245 0.000 2.372 274 Q HA 0.197 4.953 4.340 0.693 0.000 0.259 274 Q C 0.471 176.724 176.000 0.422 0.000 0.993 274 Q CA -0.195 55.780 55.803 0.287 0.000 0.854 274 Q CB 1.855 30.696 28.738 0.171 0.000 1.231 274 Q HN 0.160 nan 8.270 nan 0.000 0.462 275 V N 2.624 122.749 119.914 0.353 0.000 2.490 275 V HA -0.113 4.423 4.120 0.693 0.000 0.250 275 V C 0.636 176.793 176.094 0.105 0.000 1.061 275 V CA 1.684 64.092 62.300 0.180 0.000 1.064 275 V CB -0.331 31.544 31.823 0.088 0.000 0.670 275 V HN 0.807 nan 8.190 nan 0.000 0.461 276 D N 0.205 120.674 120.400 0.116 0.000 2.338 276 D HA 0.092 5.148 4.640 0.693 0.000 0.255 276 D C 1.005 177.368 176.300 0.105 0.000 1.237 276 D CA 0.217 54.270 54.000 0.087 0.000 0.883 276 D CB 1.074 41.922 40.800 0.080 0.000 1.087 276 D HN 0.181 nan 8.370 nan 0.000 0.485 277 L N 2.862 124.135 121.223 0.083 0.000 2.275 277 L HA -0.134 4.622 4.340 0.693 0.000 0.215 277 L C 2.416 179.342 176.870 0.093 0.000 1.119 277 L CA 1.257 56.154 54.840 0.095 0.000 0.790 277 L CB -0.431 41.666 42.059 0.064 0.000 0.919 277 L HN 0.498 nan 8.230 nan 0.000 0.443 278 T N -3.788 110.812 114.554 0.077 0.000 3.035 278 T HA -0.100 4.666 4.350 0.693 0.000 0.268 278 T C 1.595 176.351 174.700 0.093 0.000 1.109 278 T CA 0.758 62.901 62.100 0.071 0.000 1.119 278 T CB -0.005 68.896 68.868 0.055 0.000 0.900 278 T HN 0.302 nan 8.240 nan 0.000 0.503 279 K N -0.150 120.320 120.400 0.117 0.000 2.402 279 K HA 0.265 5.001 4.320 0.693 0.000 0.203 279 K C 0.849 177.575 176.600 0.210 0.000 1.077 279 K CA -0.425 55.952 56.287 0.151 0.000 1.051 279 K CB 0.648 33.220 32.500 0.121 0.000 0.907 279 K HN 0.162 nan 8.250 nan 0.000 0.554 280 R N 1.627 122.248 120.500 0.203 0.000 2.370 280 R HA 0.050 4.807 4.340 0.693 0.000 0.309 280 R C -0.683 175.805 176.300 0.313 0.000 1.059 280 R CA -0.307 55.942 56.100 0.249 0.000 0.981 280 R CB 0.168 30.629 30.300 0.268 0.000 0.972 280 R HN -0.201 nan 8.270 nan 0.000 0.437 281 F N 2.923 122.895 119.950 0.037 0.000 2.629 281 F HA 0.086 5.027 4.527 0.691 0.000 0.369 281 F C 1.803 177.479 175.800 -0.206 0.000 1.125 281 F CA 1.507 59.469 58.000 -0.064 0.000 1.330 281 F CB 0.725 39.691 39.000 -0.057 0.000 1.071 281 F HN 0.889 nan 8.300 nan 0.000 0.595 282 G N 2.508 111.103 108.800 -0.341 0.000 2.336 282 G HA2 -0.389 3.987 3.960 0.693 0.000 0.233 282 G HA3 -0.389 3.987 3.960 0.693 0.000 0.233 282 G C 1.105 175.880 174.900 -0.210 0.000 1.053 282 G CA 0.479 45.090 45.100 -0.814 0.000 0.625 282 G HN 0.636 nan 8.290 nan 0.000 0.511 283 N N 0.306 119.008 118.700 0.003 0.000 2.236 283 N HA 0.349 5.505 4.740 0.693 0.000 0.196 283 N C 1.124 176.656 175.510 0.037 0.000 1.114 283 N CA 0.072 53.176 53.050 0.089 0.000 0.859 283 N CB -0.011 38.567 38.487 0.151 0.000 0.982 283 N HN 0.577 nan 8.380 nan 0.000 0.493 284 L N 0.074 121.290 121.223 -0.011 0.000 2.567 284 L HA 0.261 5.017 4.340 0.693 0.000 0.238 284 L C 1.797 178.641 176.870 -0.042 0.000 1.168 284 L CA -0.590 54.239 54.840 -0.018 0.000 0.817 284 L CB 0.281 42.321 42.059 -0.033 0.000 1.409 284 L HN -0.038 nan 8.230 nan 0.000 0.502 285 K N 0.380 120.758 120.400 -0.037 0.000 2.063 285 K HA -0.214 4.522 4.320 0.693 0.000 0.208 285 K C 1.463 178.026 176.600 -0.062 0.000 1.048 285 K CA 1.880 58.144 56.287 -0.038 0.000 0.928 285 K CB -0.029 32.453 32.500 -0.029 0.000 0.713 285 K HN 0.475 nan 8.250 nan 0.000 0.442 286 N N 0.025 118.667 118.700 -0.096 0.000 2.449 286 N HA 0.020 5.176 4.740 0.693 0.000 0.191 286 N C 0.455 175.874 175.510 -0.152 0.000 1.161 286 N CA 0.839 53.817 53.050 -0.120 0.000 0.863 286 N CB 0.252 38.653 38.487 -0.142 0.000 0.980 286 N HN 0.454 nan 8.380 nan 0.000 0.458 287 G N 0.213 108.926 108.800 -0.144 0.000 2.611 287 G HA2 -0.366 4.010 3.960 0.693 0.000 0.301 287 G HA3 -0.366 4.010 3.960 0.693 0.000 0.301 287 G C 0.930 175.667 174.900 -0.272 0.000 1.233 287 G CA 0.353 45.366 45.100 -0.146 0.000 0.993 287 G HN 0.391 nan 8.290 nan 0.000 0.553 288 V N 1.844 121.610 119.914 -0.246 0.000 3.141 288 V HA -0.005 4.531 4.120 0.693 0.000 0.265 288 V C 2.368 178.234 176.094 -0.381 0.000 1.126 288 V CA 2.422 64.492 62.300 -0.383 0.000 1.141 288 V CB -0.583 31.117 31.823 -0.205 0.000 0.743 288 V HN 0.601 nan 8.190 nan 0.000 0.492 289 N N 0.573 119.092 118.700 -0.303 0.000 2.331 289 N HA -0.108 5.048 4.740 0.693 0.000 0.180 289 N C 1.358 176.706 175.510 -0.270 0.000 1.019 289 N CA 1.336 54.220 53.050 -0.276 0.000 0.881 289 N CB -0.266 38.100 38.487 -0.202 0.000 0.972 289 N HN 0.509 nan 8.380 nan 0.000 0.435 290 D N 0.919 121.088 120.400 -0.384 0.000 2.190 290 D HA -0.097 4.959 4.640 0.693 0.000 0.200 290 D C 1.970 178.032 176.300 -0.396 0.000 0.992 290 D CA 0.667 54.304 54.000 -0.605 0.000 0.854 290 D CB 0.020 40.125 40.800 -1.160 0.000 0.936 290 D HN 0.368 nan 8.370 nan 0.000 0.462 291 I N 0.418 120.834 120.570 -0.257 0.000 2.296 291 I HA -0.139 4.447 4.170 0.693 0.000 0.242 291 I C 2.248 178.434 176.117 0.115 0.000 1.087 291 I CA 0.601 61.933 61.300 0.054 0.000 1.393 291 I CB -0.091 37.837 38.000 -0.120 0.000 1.093 291 I HN -0.157 nan 8.210 nan 0.000 0.421 292 K N 0.895 121.162 120.400 -0.221 0.000 2.152 292 K HA -0.126 4.611 4.320 0.693 0.000 0.206 292 K C 1.157 177.858 176.600 0.169 0.000 1.048 292 K CA 1.178 57.274 56.287 -0.318 0.000 0.933 292 K CB -0.215 31.731 32.500 -0.924 0.000 0.721 292 K HN 0.304 nan 8.250 nan 0.000 0.447 293 N N 0.225 118.990 118.700 0.108 0.000 2.270 293 N HA -0.061 5.095 4.740 0.693 0.000 0.198 293 N C 0.070 175.731 175.510 0.251 0.000 1.117 293 N CA 0.157 53.306 53.050 0.164 0.000 0.845 293 N CB 0.013 38.524 38.487 0.040 0.000 0.980 293 N HN 0.247 nan 8.380 nan 0.000 0.486 294 H N 1.397 120.658 119.070 0.318 0.000 2.790 294 H HA 0.051 5.023 4.556 0.694 0.000 0.358 294 H C 0.764 176.292 175.328 0.334 0.000 1.103 294 H CA 0.672 56.940 56.048 0.368 0.000 1.426 294 H CB 1.302 31.371 29.762 0.511 0.000 1.424 294 H HN -0.152 nan 8.280 nan 0.000 0.599 295 K N 2.964 123.295 120.400 -0.115 0.000 2.103 295 K HA -0.196 4.540 4.320 0.693 0.000 0.207 295 K C 1.898 178.635 176.600 0.229 0.000 1.048 295 K CA 1.712 58.022 56.287 0.037 0.000 0.930 295 K CB -0.228 32.219 32.500 -0.088 0.000 0.716 295 K HN 0.598 nan 8.250 nan 0.000 0.444 296 W N -0.103 121.351 121.300 0.257 0.000 2.350 296 W HA -0.156 4.916 4.660 0.686 0.000 0.289 296 W C 0.754 177.188 176.519 -0.141 0.000 1.215 296 W CA 1.339 58.680 57.345 -0.007 0.000 1.236 296 W CB -0.084 29.276 29.460 -0.166 0.000 1.130 296 W HN -0.026 nan 8.180 nan 0.000 0.541 297 F N 0.028 120.131 119.950 0.255 0.000 2.692 297 F HA 0.267 5.209 4.527 0.691 0.000 0.303 297 F C 2.094 177.907 175.800 0.021 0.000 1.114 297 F CA 0.438 58.479 58.000 0.068 0.000 1.361 297 F CB -1.046 38.175 39.000 0.369 0.000 1.063 297 F HN -0.073 nan 8.300 nan 0.000 0.550 298 A N 0.089 122.997 122.820 0.146 0.000 1.948 298 A HA -0.245 4.491 4.320 0.693 0.000 0.220 298 A C 2.312 179.907 177.584 0.017 0.000 1.177 298 A CA 2.387 54.481 52.037 0.094 0.000 0.636 298 A CB -1.224 17.804 19.000 0.047 0.000 0.815 298 A HN 0.386 nan 8.150 nan 0.000 0.449 299 T N -3.361 111.152 114.554 -0.068 0.000 3.148 299 T HA 0.102 4.868 4.350 0.693 0.000 0.253 299 T C 0.598 175.211 174.700 -0.145 0.000 1.134 299 T CA 0.798 62.834 62.100 -0.107 0.000 1.051 299 T CB -0.593 68.185 68.868 -0.151 0.000 0.959 299 T HN 0.214 nan 8.240 nan 0.000 0.525 300 T N 3.607 118.052 114.554 -0.183 0.000 2.761 300 T HA 0.204 4.970 4.350 0.693 0.000 0.296 300 T C -0.410 174.065 174.700 -0.374 0.000 0.934 300 T CA -0.398 61.469 62.100 -0.388 0.000 1.091 300 T CB 0.813 69.252 68.868 -0.714 0.000 0.896 300 T HN 0.208 nan 8.240 nan 0.000 0.515 301 D N 2.516 122.761 120.400 -0.259 0.000 2.441 301 D HA 0.133 5.189 4.640 0.693 0.000 0.221 301 D C 0.299 176.539 176.300 -0.100 0.000 1.156 301 D CA -0.759 53.177 54.000 -0.105 0.000 0.896 301 D CB 0.306 41.086 40.800 -0.032 0.000 1.028 301 D HN 0.593 nan 8.370 nan 0.000 0.509 302 W N 3.151 124.472 121.300 0.034 0.000 2.374 302 W HA -0.072 4.994 4.660 0.676 0.000 0.288 302 W C 2.099 178.661 176.519 0.073 0.000 1.218 302 W CA 0.165 57.534 57.345 0.040 0.000 1.245 302 W CB -0.198 29.264 29.460 0.004 0.000 1.126 302 W HN 0.450 nan 8.180 nan 0.000 0.545 303 I N -0.154 120.565 120.570 0.248 0.000 2.286 303 I HA -0.231 4.356 4.170 0.693 0.000 0.245 303 I C 2.562 178.784 176.117 0.175 0.000 1.104 303 I CA 1.224 62.628 61.300 0.172 0.000 1.397 303 I CB -0.978 37.082 38.000 0.099 0.000 1.072 303 I HN -0.052 nan 8.210 nan 0.000 0.417 304 A N 1.268 124.163 122.820 0.125 0.000 1.930 304 A HA -0.137 4.599 4.320 0.693 0.000 0.217 304 A C 2.264 179.942 177.584 0.156 0.000 1.175 304 A CA 1.165 53.264 52.037 0.104 0.000 0.627 304 A CB -0.482 18.554 19.000 0.061 0.000 0.815 304 A HN 0.254 nan 8.150 nan 0.000 0.443 305 I N -1.389 119.281 120.570 0.167 0.000 2.099 305 I HA -0.247 4.339 4.170 0.693 0.000 0.239 305 I C 2.410 178.767 176.117 0.399 0.000 1.066 305 I CA 1.807 63.251 61.300 0.239 0.000 1.324 305 I CB -1.593 36.451 38.000 0.073 0.000 1.037 305 I HN 0.575 nan 8.210 nan 0.000 0.401 306 Y N 2.013 122.461 120.300 0.248 0.000 2.151 306 Y HA -0.285 4.688 4.550 0.704 0.000 0.284 306 Y C 2.629 178.483 175.900 -0.077 0.000 1.166 306 Y CA 1.921 60.085 58.100 0.106 0.000 1.163 306 Y CB -0.391 38.046 38.460 -0.039 0.000 0.974 306 Y HN 0.287 nan 8.280 nan 0.000 0.511 307 Q N 0.122 119.902 119.800 -0.034 0.000 2.472 307 Q HA -0.019 4.737 4.340 0.693 0.000 0.208 307 Q C 0.102 175.984 176.000 -0.196 0.000 0.958 307 Q CA 0.697 56.406 55.803 -0.157 0.000 0.932 307 Q CB 0.062 28.798 28.738 -0.004 0.000 1.007 307 Q HN 0.457 nan 8.270 nan 0.000 0.508 308 R N -0.719 119.698 120.500 -0.139 0.000 3.651 308 R HA -0.221 4.535 4.340 0.693 0.000 0.292 308 R C 0.338 176.605 176.300 -0.055 0.000 1.161 308 R CA 0.779 56.699 56.100 -0.300 0.000 0.787 308 R CB -1.580 28.291 30.300 -0.715 0.000 1.249 308 R HN 0.148 nan 8.270 nan 0.000 0.476 309 K N 0.188 120.626 120.400 0.063 0.000 2.393 309 K HA 0.132 4.868 4.320 0.693 0.000 0.193 309 K C 0.421 177.086 176.600 0.109 0.000 1.026 309 K CA 0.269 56.592 56.287 0.059 0.000 1.064 309 K CB 0.779 33.296 32.500 0.028 0.000 0.833 309 K HN -0.021 nan 8.250 nan 0.000 0.521 310 V N 2.165 122.212 119.914 0.221 0.000 2.649 310 V HA 0.041 4.577 4.120 0.693 0.000 0.292 310 V C 0.299 176.469 176.094 0.128 0.000 1.055 310 V CA -0.585 61.813 62.300 0.163 0.000 1.023 310 V CB 1.303 33.247 31.823 0.203 0.000 0.992 310 V HN 0.184 nan 8.190 nan 0.000 0.480 311 E N 3.012 123.178 120.200 -0.057 0.000 2.257 311 E HA 0.431 5.197 4.350 0.693 0.000 0.278 311 E C 0.125 176.466 176.600 -0.431 0.000 1.049 311 E CA -0.534 55.772 56.400 -0.157 0.000 0.876 311 E CB 0.918 30.519 29.700 -0.164 0.000 1.035 311 E HN 0.874 nan 8.360 nan 0.000 0.419 312 A N 6.125 128.643 122.820 -0.503 0.000 2.477 312 A HA 0.156 4.892 4.320 0.693 0.000 0.246 312 A C -1.494 175.595 177.584 -0.825 0.000 1.078 312 A CA -1.063 50.362 52.037 -1.019 0.000 0.770 312 A CB 0.149 18.796 19.000 -0.589 0.000 1.011 312 A HN 0.667 nan 8.150 nan 0.000 0.494 313 P HA 0.034 nan 4.420 nan 0.000 0.233 313 P C -0.288 176.660 177.300 -0.588 0.000 1.167 313 P CA 0.931 63.575 63.100 -0.760 0.000 0.770 313 P CB -0.020 31.138 31.700 -0.904 0.000 0.837 314 F N 0.359 119.880 119.950 -0.716 0.000 2.588 314 F HA 0.505 5.442 4.527 0.683 0.000 0.318 314 F C -1.639 173.991 175.800 -0.284 0.000 1.155 314 F CA -1.394 56.335 58.000 -0.451 0.000 0.967 314 F CB 1.263 39.999 39.000 -0.439 0.000 1.236 314 F HN -0.367 nan 8.300 nan 0.000 0.455 315 I N 7.476 127.486 120.570 -0.933 0.000 2.509 315 I HA 0.427 5.013 4.170 0.693 0.000 0.293 315 I C -2.211 173.331 176.117 -0.960 0.000 1.020 315 I CA -2.040 58.828 61.300 -0.720 0.000 1.088 315 I CB 2.403 40.185 38.000 -0.362 0.000 1.267 315 I HN 0.427 nan 8.210 nan 0.000 0.430 316 P HA 0.183 nan 4.420 nan 0.000 0.276 316 P C -1.100 176.108 177.300 -0.154 0.000 1.244 316 P CA -0.639 62.220 63.100 -0.403 0.000 0.801 316 P CB 0.638 32.250 31.700 -0.147 0.000 1.006 317 K N 1.323 121.705 120.400 -0.031 0.000 2.436 317 K HA -0.005 4.731 4.320 0.693 0.000 0.282 317 K C 0.813 177.468 176.600 0.092 0.000 1.044 317 K CA 0.118 56.433 56.287 0.047 0.000 1.028 317 K CB -0.055 32.490 32.500 0.075 0.000 0.919 317 K HN 0.408 nan 8.250 nan 0.000 0.474 318 F N 3.650 123.590 119.950 -0.016 0.000 1.999 318 F HA -0.232 4.708 4.527 0.688 0.000 0.293 318 F C 1.278 177.095 175.800 0.029 0.000 1.173 318 F CA 1.571 59.572 58.000 0.001 0.000 1.162 318 F CB 0.058 39.052 39.000 -0.009 0.000 0.981 318 F HN 0.543 nan 8.300 nan 0.000 0.479 319 K N -0.200 120.151 120.400 -0.081 0.000 4.606 319 K HA -0.213 4.523 4.320 0.693 0.000 0.363 319 K C 0.202 176.486 176.600 -0.525 0.000 0.635 319 K CA 1.694 57.870 56.287 -0.185 0.000 1.549 319 K CB -1.836 30.629 32.500 -0.058 0.000 1.342 319 K HN 0.901 nan 8.250 nan 0.000 0.548 320 G N -3.312 104.932 108.800 -0.928 0.000 2.523 320 G HA2 0.435 4.811 3.960 0.693 0.000 0.291 320 G HA3 0.435 4.811 3.960 0.693 0.000 0.291 320 G C -2.553 172.049 174.900 -0.495 0.000 1.450 320 G CA -0.439 44.280 45.100 -0.634 0.000 0.790 320 G HN -0.135 nan 8.290 nan 0.000 0.496 321 P HA 0.087 nan 4.420 nan 0.000 0.216 321 P C 1.257 178.487 177.300 -0.116 0.000 1.153 321 P CA 1.590 64.665 63.100 -0.041 0.000 0.844 321 P CB 0.368 32.131 31.700 0.105 0.000 0.787 322 G N -0.027 108.569 108.800 -0.341 0.000 4.098 322 G HA2 0.116 4.492 3.960 0.693 0.000 0.300 322 G HA3 0.116 4.492 3.960 0.693 0.000 0.300 322 G C -0.684 174.080 174.900 -0.226 0.000 1.187 322 G CA -0.094 44.612 45.100 -0.657 0.000 0.964 322 G HN 0.158 nan 8.290 nan 0.000 0.559 323 D N 0.184 120.543 120.400 -0.067 0.000 2.350 323 D HA 0.335 5.391 4.640 0.693 0.000 0.249 323 D C 1.471 177.871 176.300 0.166 0.000 1.119 323 D CA 0.298 54.300 54.000 0.003 0.000 0.886 323 D CB 1.210 41.972 40.800 -0.064 0.000 1.195 323 D HN 0.059 nan 8.370 nan 0.000 0.437 324 T N -1.013 113.645 114.554 0.173 0.000 3.145 324 T HA 0.075 4.841 4.350 0.693 0.000 0.281 324 T C 1.450 176.356 174.700 0.343 0.000 1.003 324 T CA 0.171 62.466 62.100 0.326 0.000 0.901 324 T CB -0.346 68.627 68.868 0.175 0.000 1.112 324 T HN 0.277 nan 8.240 nan 0.000 0.535 325 S N 1.890 117.718 115.700 0.213 0.000 2.474 325 S HA -0.057 4.829 4.470 0.693 0.000 0.235 325 S C 1.526 176.211 174.600 0.141 0.000 0.997 325 S CA 0.349 58.642 58.200 0.154 0.000 0.949 325 S CB -0.617 62.642 63.200 0.097 0.000 0.766 325 S HN 0.466 nan 8.310 nan 0.000 0.517 326 N N 0.558 119.345 118.700 0.144 0.000 2.461 326 N HA 0.259 5.415 4.740 0.693 0.000 0.188 326 N C -0.886 174.483 175.510 -0.235 0.000 1.134 326 N CA 0.294 53.324 53.050 -0.034 0.000 0.878 326 N CB -0.034 38.422 38.487 -0.050 0.000 0.972 326 N HN 0.435 nan 8.380 nan 0.000 0.456 327 F N 0.439 120.471 119.950 0.137 0.000 2.538 327 F HA 0.303 5.240 4.527 0.684 0.000 0.325 327 F C 0.892 176.771 175.800 0.132 0.000 1.066 327 F CA -1.120 56.981 58.000 0.169 0.000 0.946 327 F CB 1.135 40.270 39.000 0.226 0.000 1.199 327 F HN -0.248 nan 8.300 nan 0.000 0.473 328 D N 0.728 121.322 120.400 0.322 0.000 2.371 328 D HA 0.093 5.149 4.640 0.693 0.000 0.242 328 D C -0.794 175.563 176.300 0.094 0.000 1.218 328 D CA 0.157 54.222 54.000 0.109 0.000 0.945 328 D CB 0.674 41.435 40.800 -0.065 0.000 1.137 328 D HN 0.370 nan 8.370 nan 0.000 0.464 329 D N 0.424 120.790 120.400 -0.057 0.000 2.198 329 D HA 0.246 5.303 4.640 0.693 0.000 0.245 329 D C -0.506 175.694 176.300 -0.166 0.000 1.079 329 D CA 0.004 54.000 54.000 -0.006 0.000 0.854 329 D CB 0.680 41.488 40.800 0.013 0.000 1.148 329 D HN 0.216 nan 8.370 nan 0.000 0.456 330 Y N 0.098 120.441 120.300 0.071 0.000 2.485 330 Y HA 0.156 5.122 4.550 0.692 0.000 0.345 330 Y C 0.851 176.773 175.900 0.038 0.000 0.998 330 Y CA -1.021 57.113 58.100 0.055 0.000 1.059 330 Y CB 1.395 39.890 38.460 0.059 0.000 1.234 330 Y HN 0.249 nan 8.280 nan 0.000 0.461 331 E N 2.496 122.804 120.200 0.180 0.000 2.465 331 E HA -0.034 4.732 4.350 0.693 0.000 0.260 331 E C -0.818 175.842 176.600 0.101 0.000 0.980 331 E CA -0.164 56.300 56.400 0.107 0.000 0.927 331 E CB 0.572 30.318 29.700 0.078 0.000 0.934 331 E HN 0.471 nan 8.360 nan 0.000 0.459 332 E N 4.253 124.497 120.200 0.072 0.000 2.130 332 E HA 0.149 4.915 4.350 0.693 0.000 0.284 332 E C -0.686 175.936 176.600 0.035 0.000 1.018 332 E CA -0.016 56.417 56.400 0.054 0.000 0.817 332 E CB 1.089 30.819 29.700 0.050 0.000 1.078 332 E HN 0.482 nan 8.360 nan 0.000 0.396 333 E N 1.922 122.136 120.200 0.023 0.000 2.214 333 E HA 0.123 4.889 4.350 0.693 0.000 0.274 333 E C -0.005 176.602 176.600 0.012 0.000 0.977 333 E CA -0.714 55.693 56.400 0.012 0.000 0.827 333 E CB 1.433 31.130 29.700 -0.004 0.000 1.130 333 E HN 0.428 nan 8.360 nan 0.000 0.394 334 E N 2.322 122.530 120.200 0.013 0.000 2.436 334 E HA -0.021 4.745 4.350 0.693 0.000 0.262 334 E C -0.437 176.173 176.600 0.017 0.000 1.063 334 E CA 0.190 56.601 56.400 0.018 0.000 0.944 334 E CB 0.485 30.195 29.700 0.016 0.000 0.950 334 E HN 0.390 nan 8.360 nan 0.000 0.444 335 I N 2.581 123.172 120.570 0.034 0.000 2.313 335 I HA 0.212 4.798 4.170 0.693 0.000 0.286 335 I C 0.553 176.699 176.117 0.049 0.000 1.091 335 I CA -0.430 60.900 61.300 0.049 0.000 1.216 335 I CB 0.374 38.432 38.000 0.097 0.000 1.434 335 I HN 0.417 nan 8.210 nan 0.000 0.487 336 R N 4.836 125.351 120.500 0.025 0.000 2.404 336 R HA 0.692 5.448 4.340 0.693 0.000 0.291 336 R C -0.800 175.517 176.300 0.028 0.000 1.025 336 R CA -0.349 55.765 56.100 0.024 0.000 0.991 336 R CB 1.444 31.748 30.300 0.008 0.000 1.053 336 R HN 0.377 nan 8.270 nan 0.000 0.479 340 N N 3.762 122.473 118.700 0.018 0.000 2.400 340 N HA 0.268 5.424 4.740 0.693 0.000 0.288 340 N C -0.862 174.660 175.510 0.019 0.000 1.024 340 N CA -0.273 52.787 53.050 0.018 0.000 0.894 340 N CB 2.243 40.738 38.487 0.014 0.000 1.173 340 N HN 0.319 nan 8.380 nan 0.000 0.487 341 E N 2.086 122.300 120.200 0.024 0.000 2.351 341 E HA -0.007 4.759 4.350 0.693 0.000 0.266 341 E C -0.641 175.974 176.600 0.025 0.000 1.031 341 E CA -0.093 56.323 56.400 0.027 0.000 0.911 341 E CB 0.429 30.150 29.700 0.035 0.000 0.986 341 E HN 0.155 nan 8.360 nan 0.000 0.446 342 K N 2.991 123.404 120.400 0.022 0.000 2.138 342 K HA 0.228 4.965 4.320 0.693 0.000 0.263 342 K C -0.042 176.598 176.600 0.068 0.000 0.965 342 K CA -0.655 55.649 56.287 0.030 0.000 0.868 342 K CB 1.327 33.832 32.500 0.009 0.000 1.083 342 K HN 0.748 nan 8.250 nan 0.000 0.443 343 C N 1.752 121.104 119.300 0.086 0.000 4.235 343 C HA -0.130 4.746 4.460 0.693 0.000 0.301 343 C C 1.885 176.980 174.990 0.175 0.000 1.409 343 C CA 0.601 59.706 59.018 0.145 0.000 2.024 343 C CB -2.442 25.482 27.740 0.305 0.000 1.286 343 C HN 1.067 nan 8.230 nan 0.000 0.746 344 G N 0.637 109.495 108.800 0.097 0.000 2.421 344 G HA2 -0.169 4.207 3.960 0.693 0.000 0.216 344 G HA3 -0.169 4.207 3.960 0.693 0.000 0.216 344 G C 1.554 176.495 174.900 0.069 0.000 1.171 344 G CA 1.089 46.244 45.100 0.092 0.000 0.775 344 G HN 0.702 nan 8.290 nan 0.000 0.543 345 K N 0.446 120.858 120.400 0.019 0.000 2.057 345 K HA -0.058 4.678 4.320 0.693 0.000 0.206 345 K C 2.412 178.964 176.600 -0.081 0.000 1.050 345 K CA 1.306 57.582 56.287 -0.019 0.000 0.935 345 K CB -0.173 32.309 32.500 -0.030 0.000 0.715 345 K HN 0.242 nan 8.250 nan 0.000 0.439 346 E N 0.138 120.238 120.200 -0.167 0.000 2.118 346 E HA -0.138 4.628 4.350 0.693 0.000 0.195 346 E C 0.892 177.121 176.600 -0.619 0.000 0.992 346 E CA 1.273 57.398 56.400 -0.458 0.000 0.804 346 E CB -0.078 29.205 29.700 -0.696 0.000 0.741 346 E HN 0.238 nan 8.360 nan 0.000 0.458 347 F N -0.276 119.677 119.950 0.004 0.000 2.708 347 F HA 0.210 5.153 4.527 0.693 0.000 0.300 347 F C 1.542 177.387 175.800 0.074 0.000 1.118 347 F CA -0.199 57.820 58.000 0.033 0.000 1.307 347 F CB 0.057 39.029 39.000 -0.046 0.000 0.986 347 F HN -0.085 nan 8.300 nan 0.000 0.522 348 S N 0.093 115.874 115.700 0.133 0.000 2.387 348 S HA -0.304 4.582 4.470 0.693 0.000 0.230 348 S C 1.813 176.488 174.600 0.125 0.000 1.035 348 S CA 1.727 59.995 58.200 0.112 0.000 1.014 348 S CB -0.634 62.596 63.200 0.050 0.000 0.836 348 S HN 0.714 nan 8.310 nan 0.000 0.466 349 E N 0.227 120.494 120.200 0.112 0.000 2.358 349 E HA 0.063 4.829 4.350 0.693 0.000 0.195 349 E C 0.739 177.410 176.600 0.118 0.000 1.010 349 E CA -0.297 56.148 56.400 0.075 0.000 0.856 349 E CB -0.310 29.395 29.700 0.009 0.000 0.795 349 E HN 0.506 nan 8.360 nan 0.000 0.504 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.943 4.527 0.693 0.000 0.279 350 F CA 0.000 58.046 58.000 0.077 0.000 1.383 350 F CB 0.000 39.070 39.000 0.116 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574