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 3fjq_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWETPS QNTAQLDQFD RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE SGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVA GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG KEFTEF 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 0.000 176.168 176.094 0.124 0.000 1.182 15 V CA 0.000 62.336 62.300 0.059 0.000 1.235 15 V CB 0.000 31.825 31.823 0.003 0.000 1.184 16 K N 0.750 121.190 120.400 0.068 0.000 2.281 16 K HA -0.220 4.088 4.320 -0.019 0.000 0.203 16 K C 1.832 178.468 176.600 0.059 0.000 1.046 16 K CA 2.182 58.507 56.287 0.063 0.000 0.938 16 K CB 0.227 32.745 32.500 0.031 0.000 0.737 16 K HN 0.658 nan 8.250 nan 0.000 0.458 17 E N -0.431 119.817 120.200 0.079 0.000 2.051 17 E HA -0.162 4.176 4.350 -0.019 0.000 0.189 17 E C 1.760 178.420 176.600 0.100 0.000 0.979 17 E CA 0.667 57.112 56.400 0.075 0.000 0.803 17 E CB -0.205 29.540 29.700 0.075 0.000 0.761 17 E HN 0.316 nan 8.360 nan 0.000 0.451 18 F N 1.421 121.379 119.950 0.012 0.000 2.095 18 F HA -0.192 4.325 4.527 -0.017 0.000 0.298 18 F C 1.801 177.637 175.800 0.060 0.000 1.104 18 F CA 1.577 59.592 58.000 0.026 0.000 1.232 18 F CB -0.213 38.777 39.000 -0.017 0.000 0.987 18 F HN 0.021 nan 8.300 nan 0.000 0.475 19 L N -0.154 121.083 121.223 0.022 0.000 2.141 19 L HA -0.137 4.191 4.340 -0.019 0.000 0.209 19 L C 2.797 179.598 176.870 -0.114 0.000 1.094 19 L CA 0.919 55.713 54.840 -0.077 0.000 0.763 19 L CB -1.154 40.940 42.059 0.058 0.000 0.908 19 L HN 0.288 nan 8.230 nan 0.000 0.437 20 A N -0.133 122.652 122.820 -0.058 0.000 1.877 20 A HA -0.226 4.082 4.320 -0.019 0.000 0.216 20 A C 2.437 179.987 177.584 -0.058 0.000 1.186 20 A CA 1.652 53.663 52.037 -0.044 0.000 0.620 20 A CB -0.405 18.587 19.000 -0.013 0.000 0.822 20 A HN 0.161 nan 8.150 nan 0.000 0.443 21 K N -0.107 120.244 120.400 -0.081 0.000 2.057 21 K HA -0.045 4.263 4.320 -0.019 0.000 0.206 21 K C 2.189 178.732 176.600 -0.095 0.000 1.050 21 K CA 1.337 57.580 56.287 -0.073 0.000 0.935 21 K CB -0.504 31.957 32.500 -0.065 0.000 0.715 21 K HN 0.375 nan 8.250 nan 0.000 0.439 22 A N 1.277 123.970 122.820 -0.212 0.000 1.940 22 A HA -0.197 4.111 4.320 -0.019 0.000 0.219 22 A C 2.148 179.734 177.584 0.004 0.000 1.176 22 A CA 1.925 53.885 52.037 -0.127 0.000 0.631 22 A CB -0.355 18.513 19.000 -0.219 0.000 0.814 22 A HN 0.362 nan 8.150 nan 0.000 0.446 23 K N -0.200 120.173 120.400 -0.045 0.000 2.057 23 K HA -0.138 4.170 4.320 -0.019 0.000 0.206 23 K C 1.919 178.575 176.600 0.093 0.000 1.050 23 K CA 1.440 57.732 56.287 0.008 0.000 0.935 23 K CB -0.167 32.305 32.500 -0.046 0.000 0.715 23 K HN 0.617 nan 8.250 nan 0.000 0.439 24 E N 0.610 120.838 120.200 0.046 0.000 2.070 24 E HA -0.226 4.113 4.350 -0.019 0.000 0.197 24 E C 1.689 178.333 176.600 0.072 0.000 1.004 24 E CA 1.649 58.080 56.400 0.051 0.000 0.805 24 E CB -0.127 29.589 29.700 0.026 0.000 0.744 24 E HN 0.372 nan 8.360 nan 0.000 0.451 25 D N 0.260 120.708 120.400 0.080 0.000 2.104 25 D HA -0.172 4.456 4.640 -0.019 0.000 0.194 25 D C 1.697 178.080 176.300 0.138 0.000 0.994 25 D CA 0.844 54.901 54.000 0.095 0.000 0.830 25 D CB -0.467 40.393 40.800 0.100 0.000 0.959 25 D HN 0.115 nan 8.370 nan 0.000 0.452 26 F N 1.237 121.216 119.950 0.048 0.000 2.102 26 F HA -0.106 4.409 4.527 -0.019 0.000 0.298 26 F C 2.099 177.961 175.800 0.103 0.000 1.105 26 F CA 1.129 59.170 58.000 0.069 0.000 1.239 26 F CB -0.296 38.706 39.000 0.003 0.000 0.991 26 F HN -0.117 nan 8.300 nan 0.000 0.474 27 L N 0.212 121.469 121.223 0.057 0.000 2.131 27 L HA -0.209 4.120 4.340 -0.019 0.000 0.210 27 L C 2.439 179.311 176.870 0.003 0.000 1.092 27 L CA 1.370 56.212 54.840 0.004 0.000 0.759 27 L CB -0.662 41.458 42.059 0.103 0.000 0.903 27 L HN 0.119 nan 8.230 nan 0.000 0.435 28 K N 0.225 120.626 120.400 0.002 0.000 2.057 28 K HA -0.190 4.118 4.320 -0.019 0.000 0.207 28 K C 2.115 178.692 176.600 -0.039 0.000 1.049 28 K CA 1.403 57.687 56.287 -0.004 0.000 0.931 28 K CB -0.048 32.456 32.500 0.007 0.000 0.714 28 K HN 0.274 nan 8.250 nan 0.000 0.440 29 K N -0.145 120.212 120.400 -0.072 0.000 2.167 29 K HA -0.114 4.194 4.320 -0.019 0.000 0.203 29 K C 1.869 178.387 176.600 -0.136 0.000 1.052 29 K CA 0.764 56.995 56.287 -0.092 0.000 0.956 29 K CB -0.078 32.381 32.500 -0.068 0.000 0.735 29 K HN 0.370 nan 8.250 nan 0.000 0.451 30 W N 2.562 123.587 121.300 -0.458 0.000 2.358 30 W HA -0.186 4.463 4.660 -0.019 0.000 0.303 30 W C 1.095 177.482 176.519 -0.221 0.000 1.208 30 W CA 1.357 58.430 57.345 -0.454 0.000 1.274 30 W CB 0.195 29.208 29.460 -0.745 0.000 1.138 30 W HN 0.033 nan 8.180 nan 0.000 0.515 31 E N -0.332 119.794 120.200 -0.123 0.000 2.158 31 E HA -0.045 4.294 4.350 -0.019 0.000 0.191 31 E C 0.384 176.883 176.600 -0.169 0.000 0.982 31 E CA 1.088 57.395 56.400 -0.154 0.000 0.823 31 E CB -0.234 29.461 29.700 -0.010 0.000 0.766 31 E HN 0.043 nan 8.360 nan 0.000 0.468 32 T N 3.027 117.501 114.554 -0.135 0.000 3.317 32 T HA 0.309 4.648 4.350 -0.019 0.000 0.361 32 T C -2.615 172.018 174.700 -0.111 0.000 1.499 32 T CA -1.286 60.749 62.100 -0.109 0.000 1.529 32 T CB 1.598 70.428 68.868 -0.064 0.000 0.997 32 T HN -0.111 nan 8.240 nan 0.000 0.624 33 P HA 0.231 nan 4.420 nan 0.000 0.272 33 P C 0.176 177.422 177.300 -0.090 0.000 1.223 33 P CA -0.291 62.729 63.100 -0.133 0.000 0.784 33 P CB 0.582 32.175 31.700 -0.179 0.000 0.923 34 S N 1.738 117.392 115.700 -0.076 0.000 2.562 34 S HA 0.130 4.588 4.470 -0.019 0.000 0.281 34 S C -0.467 174.104 174.600 -0.049 0.000 1.333 34 S CA 0.003 58.175 58.200 -0.047 0.000 1.052 34 S CB -0.335 62.843 63.200 -0.038 0.000 0.884 34 S HN 0.344 nan 8.310 nan 0.000 0.506 35 Q N 2.105 121.903 119.800 -0.004 0.000 2.345 35 Q HA 0.296 4.624 4.340 -0.019 0.000 0.275 35 Q C -0.759 175.296 176.000 0.091 0.000 1.063 35 Q CA -0.788 55.032 55.803 0.028 0.000 0.819 35 Q CB 1.582 30.338 28.738 0.031 0.000 1.356 35 Q HN 0.902 nan 8.270 nan 0.000 0.418 36 N N 0.472 119.269 118.700 0.162 0.000 2.727 36 N HA -0.164 4.564 4.740 -0.019 0.000 0.251 36 N C -0.085 175.524 175.510 0.165 0.000 1.040 36 N CA 1.283 54.453 53.050 0.200 0.000 0.712 36 N CB -0.838 37.734 38.487 0.143 0.000 0.912 36 N HN 0.739 nan 8.380 nan 0.000 0.545 37 T N -3.065 111.626 114.554 0.228 0.000 3.086 37 T HA 0.682 5.020 4.350 -0.019 0.000 0.250 37 T C 0.645 175.481 174.700 0.227 0.000 1.074 37 T CA 0.413 62.649 62.100 0.228 0.000 0.988 37 T CB 0.506 69.531 68.868 0.262 0.000 0.988 37 T HN 0.642 nan 8.240 nan 0.000 0.530 38 A N 1.091 123.973 122.820 0.103 0.000 2.515 38 A HA 0.764 5.072 4.320 -0.019 0.000 0.299 38 A C -1.732 175.412 177.584 -0.734 0.000 1.179 38 A CA -1.232 50.643 52.037 -0.271 0.000 0.656 38 A CB 1.210 20.033 19.000 -0.294 0.000 1.306 38 A HN 0.485 nan 8.150 nan 0.000 0.459 39 Q N -0.929 118.284 119.800 -0.979 0.000 2.511 39 Q HA 0.600 4.928 4.340 -0.019 0.000 0.289 39 Q C -0.330 175.135 176.000 -0.892 0.000 1.021 39 Q CA -0.884 54.222 55.803 -1.161 0.000 0.785 39 Q CB 1.313 29.748 28.738 -0.504 0.000 1.472 39 Q HN 0.764 nan 8.270 nan 0.000 0.411 40 L N 1.665 122.531 121.223 -0.596 0.000 2.079 40 L HA -0.170 4.158 4.340 -0.019 0.000 0.210 40 L C 1.591 178.433 176.870 -0.047 0.000 1.081 40 L CA 2.859 57.603 54.840 -0.161 0.000 0.752 40 L CB -0.554 41.428 42.059 -0.128 0.000 0.896 40 L HN 0.973 nan 8.230 nan 0.000 0.433 41 D N -1.787 118.524 120.400 -0.149 0.000 2.378 41 D HA -0.186 4.443 4.640 -0.019 0.000 0.227 41 D C 1.620 177.780 176.300 -0.233 0.000 1.012 41 D CA 0.647 54.565 54.000 -0.137 0.000 0.905 41 D CB -0.472 40.253 40.800 -0.125 0.000 0.895 41 D HN 0.534 nan 8.370 nan 0.000 0.532 42 Q N -1.011 118.559 119.800 -0.382 0.000 2.444 42 Q HA 0.150 4.479 4.340 -0.019 0.000 0.206 42 Q C -0.493 174.956 176.000 -0.919 0.000 0.948 42 Q CA 0.314 55.687 55.803 -0.717 0.000 0.946 42 Q CB 0.131 28.299 28.738 -0.950 0.000 1.027 42 Q HN 0.299 nan 8.270 nan 0.000 0.513 43 F N -0.120 119.721 119.950 -0.182 0.000 2.563 43 F HA 0.335 4.850 4.527 -0.019 0.000 0.316 43 F C -0.230 175.531 175.800 -0.065 0.000 1.076 43 F CA -1.399 56.550 58.000 -0.085 0.000 0.921 43 F CB 1.562 40.562 39.000 0.000 0.000 1.209 43 F HN -0.248 nan 8.300 nan 0.000 0.462 44 D N 2.111 122.593 120.400 0.137 0.000 2.280 44 D HA 0.292 4.921 4.640 -0.019 0.000 0.236 44 D C -0.259 176.104 176.300 0.104 0.000 1.082 44 D CA -0.449 53.599 54.000 0.080 0.000 0.834 44 D CB 1.392 42.208 40.800 0.026 0.000 1.100 44 D HN 0.377 nan 8.370 nan 0.000 0.486 45 R N 2.671 123.221 120.500 0.083 0.000 2.265 45 R HA 0.390 4.718 4.340 -0.019 0.000 0.314 45 R C 0.897 177.224 176.300 0.046 0.000 1.053 45 R CA -0.269 55.870 56.100 0.065 0.000 0.931 45 R CB 1.557 31.892 30.300 0.058 0.000 1.024 45 R HN 0.431 nan 8.270 nan 0.000 0.457 46 I N 1.047 121.638 120.570 0.035 0.000 3.136 46 I HA 0.112 4.271 4.170 -0.019 0.000 0.262 46 I C 0.451 176.578 176.117 0.016 0.000 1.132 46 I CA 0.428 61.746 61.300 0.030 0.000 1.450 46 I CB 0.394 38.416 38.000 0.038 0.000 1.315 46 I HN 0.415 nan 8.210 nan 0.000 0.460 47 K N -0.042 120.354 120.400 -0.007 0.000 2.598 47 K HA 0.265 4.574 4.320 -0.019 0.000 0.271 47 K C -1.242 175.341 176.600 -0.028 0.000 0.947 47 K CA -0.480 55.806 56.287 -0.001 0.000 0.854 47 K CB 1.870 34.373 32.500 0.004 0.000 1.401 47 K HN -0.191 nan 8.250 nan 0.000 0.415 48 T N 4.049 118.606 114.554 0.005 0.000 2.814 48 T HA 0.211 4.550 4.350 -0.019 0.000 0.297 48 T C 1.200 175.876 174.700 -0.040 0.000 0.956 48 T CA -0.143 61.933 62.100 -0.039 0.000 1.123 48 T CB 0.466 69.320 68.868 -0.023 0.000 0.902 48 T HN 0.451 nan 8.240 nan 0.000 0.528 49 L N 2.221 123.343 121.223 -0.169 0.000 2.354 49 L HA 0.388 4.716 4.340 -0.019 0.000 0.212 49 L C 1.337 178.118 176.870 -0.149 0.000 1.091 49 L CA 0.068 54.774 54.840 -0.223 0.000 0.828 49 L CB 0.113 41.889 42.059 -0.472 0.000 0.973 49 L HN 0.778 nan 8.230 nan 0.000 0.461 50 G N -0.835 107.706 108.800 -0.432 0.000 2.579 50 G HA2 0.463 4.412 3.960 -0.019 0.000 0.292 50 G HA3 0.463 4.412 3.960 -0.019 0.000 0.292 50 G C -1.239 173.314 174.900 -0.578 0.000 1.484 50 G CA -0.066 44.644 45.100 -0.649 0.000 0.813 50 G HN -0.109 nan 8.290 nan 0.000 0.515 51 T N -1.915 112.310 114.554 -0.548 0.000 2.901 51 T HA 0.929 5.268 4.350 -0.019 0.000 0.293 51 T C 0.365 174.987 174.700 -0.130 0.000 1.084 51 T CA 0.085 62.027 62.100 -0.263 0.000 1.008 51 T CB 2.123 70.866 68.868 -0.210 0.000 1.170 51 T HN 1.857 nan 8.240 nan 0.000 0.509 52 G N -0.219 108.523 108.800 -0.096 0.000 3.058 52 G HA2 0.493 4.441 3.960 -0.019 0.000 0.282 52 G HA3 0.493 4.441 3.960 -0.019 0.000 0.282 52 G C 0.540 175.335 174.900 -0.176 0.000 1.248 52 G CA -0.255 44.787 45.100 -0.096 0.000 0.822 52 G HN 0.634 nan 8.290 nan 0.000 0.579 53 S N -0.740 114.758 115.700 -0.338 0.000 2.447 53 S HA 0.052 4.510 4.470 -0.019 0.000 0.233 53 S C 1.408 175.530 174.600 -0.796 0.000 1.006 53 S CA 1.501 59.297 58.200 -0.675 0.000 0.957 53 S CB -0.270 62.276 63.200 -1.089 0.000 0.773 53 S HN 0.387 nan 8.310 nan 0.000 0.507 54 F N -0.206 119.731 119.950 -0.021 0.000 2.531 54 F HA 0.427 4.942 4.527 -0.020 0.000 0.273 54 F C 1.365 177.129 175.800 -0.060 0.000 0.960 54 F CA -0.081 57.902 58.000 -0.028 0.000 1.207 54 F CB -0.546 38.437 39.000 -0.029 0.000 1.012 54 F HN 0.109 nan 8.300 nan 0.000 0.738 55 G N -0.012 108.845 108.800 0.095 0.000 2.685 55 G HA2 0.611 4.559 3.960 -0.019 0.000 0.298 55 G HA3 0.611 4.559 3.960 -0.019 0.000 0.298 55 G C -1.516 173.354 174.900 -0.049 0.000 1.277 55 G CA -0.822 44.280 45.100 0.002 0.000 0.986 55 G HN 0.020 nan 8.290 nan 0.000 0.487 56 R N -0.178 120.278 120.500 -0.073 0.000 2.494 56 R HA 0.597 4.925 4.340 -0.019 0.000 0.305 56 R C -1.541 174.706 176.300 -0.089 0.000 0.959 56 R CA -0.456 55.585 56.100 -0.099 0.000 0.864 56 R CB 1.983 32.232 30.300 -0.085 0.000 1.159 56 R HN 0.290 nan 8.270 nan 0.000 0.446 57 V N 6.286 126.133 119.914 -0.111 0.000 2.384 57 V HA 0.429 4.537 4.120 -0.019 0.000 0.287 57 V C 0.040 176.071 176.094 -0.106 0.000 1.020 57 V CA -0.503 61.749 62.300 -0.081 0.000 0.850 57 V CB 1.580 33.372 31.823 -0.051 0.000 0.987 57 V HN 0.793 nan 8.190 nan 0.000 0.436 58 M N 4.850 124.405 119.600 -0.075 0.000 2.456 58 M HA 0.500 4.969 4.480 -0.019 0.000 0.324 58 M C -0.845 175.393 176.300 -0.103 0.000 1.124 58 M CA -0.953 54.298 55.300 -0.083 0.000 0.959 58 M CB 2.233 34.810 32.600 -0.038 0.000 1.692 58 M HN 0.469 nan 8.290 nan 0.000 0.444 59 L N 4.517 125.639 121.223 -0.168 0.000 2.410 59 L HA 0.452 4.780 4.340 -0.019 0.000 0.273 59 L C -0.650 176.183 176.870 -0.060 0.000 1.144 59 L CA 0.030 54.731 54.840 -0.231 0.000 0.863 59 L CB 0.573 42.411 42.059 -0.369 0.000 1.140 59 L HN 0.544 nan 8.230 nan 0.000 0.463 60 V N 2.285 122.213 119.914 0.024 0.000 3.040 60 V HA 0.644 4.753 4.120 -0.019 0.000 0.312 60 V C -0.752 175.453 176.094 0.185 0.000 1.115 60 V CA -1.089 61.286 62.300 0.125 0.000 0.998 60 V CB 1.799 33.699 31.823 0.128 0.000 1.042 60 V HN 0.822 nan 8.190 nan 0.000 0.433 61 K N 1.532 122.019 120.400 0.145 0.000 2.274 61 K HA 0.449 4.757 4.320 -0.019 0.000 0.262 61 K C -0.966 175.750 176.600 0.194 0.000 0.961 61 K CA -0.698 55.588 56.287 -0.002 0.000 0.833 61 K CB 0.928 33.318 32.500 -0.184 0.000 1.102 61 K HN 1.077 nan 8.250 nan 0.000 0.436 62 H N 3.440 122.615 119.070 0.176 0.000 2.819 62 H HA 0.086 4.631 4.556 -0.019 0.000 0.303 62 H C 0.492 175.755 175.328 -0.108 0.000 1.058 62 H CA 0.573 56.632 56.048 0.019 0.000 1.471 62 H CB 0.984 30.897 29.762 0.251 0.000 1.480 62 H HN 0.619 nan 8.280 nan 0.000 0.517 63 K N 3.000 123.070 120.400 -0.551 0.000 2.057 63 K HA -0.109 4.199 4.320 -0.019 0.000 0.206 63 K C 1.491 177.915 176.600 -0.294 0.000 1.050 63 K CA 1.302 57.378 56.287 -0.351 0.000 0.935 63 K CB 0.252 32.547 32.500 -0.343 0.000 0.715 63 K HN 0.656 nan 8.250 nan 0.000 0.439 64 E N 0.304 120.237 120.200 -0.445 0.000 2.274 64 E HA -0.089 4.250 4.350 -0.019 0.000 0.194 64 E C 1.950 178.555 176.600 0.009 0.000 0.996 64 E CA 1.294 57.582 56.400 -0.188 0.000 0.840 64 E CB 0.264 29.859 29.700 -0.175 0.000 0.772 64 E HN 0.336 nan 8.360 nan 0.000 0.491 65 S N -1.768 114.036 115.700 0.174 0.000 2.514 65 S HA 0.248 4.706 4.470 -0.019 0.000 0.223 65 S C 1.715 176.382 174.600 0.112 0.000 1.046 65 S CA 0.721 59.044 58.200 0.206 0.000 0.914 65 S CB 0.801 64.202 63.200 0.335 0.000 0.807 65 S HN 0.229 nan 8.310 nan 0.000 0.497 66 G N 1.816 110.661 108.800 0.074 0.000 2.179 66 G HA2 -0.246 3.702 3.960 -0.019 0.000 0.260 66 G HA3 -0.246 3.702 3.960 -0.019 0.000 0.260 66 G C -0.164 174.700 174.900 -0.060 0.000 0.977 66 G CA 0.091 45.185 45.100 -0.011 0.000 0.641 66 G HN 0.544 nan 8.290 nan 0.000 0.533 67 N N 0.876 119.590 118.700 0.023 0.000 2.479 67 N HA 0.397 5.126 4.740 -0.019 0.000 0.257 67 N C 0.129 175.481 175.510 -0.264 0.000 1.232 67 N CA 0.217 53.204 53.050 -0.105 0.000 0.920 67 N CB 0.273 38.672 38.487 -0.147 0.000 1.105 67 N HN 0.490 nan 8.380 nan 0.000 0.444 68 H N 0.652 119.597 119.070 -0.209 0.000 2.487 68 H HA 0.382 4.926 4.556 -0.019 0.000 0.333 68 H C -0.553 174.543 175.328 -0.387 0.000 1.114 68 H CA 0.167 56.118 56.048 -0.160 0.000 1.310 68 H CB 0.550 30.275 29.762 -0.061 0.000 1.462 68 H HN 0.447 nan 8.280 nan 0.000 0.516 69 Y N -0.390 120.066 120.300 0.261 0.000 2.638 69 Y HA 0.586 5.124 4.550 -0.019 0.000 0.339 69 Y C -0.507 175.456 175.900 0.104 0.000 1.084 69 Y CA -1.384 56.855 58.100 0.230 0.000 1.068 69 Y CB 1.554 40.166 38.460 0.253 0.000 1.294 69 Y HN 0.687 nan 8.280 nan 0.000 0.480 70 A N 2.292 125.301 122.820 0.316 0.000 2.258 70 A HA 0.632 4.941 4.320 -0.019 0.000 0.316 70 A C -0.868 176.776 177.584 0.100 0.000 1.279 70 A CA -0.603 51.527 52.037 0.155 0.000 0.876 70 A CB 0.241 19.371 19.000 0.217 0.000 1.170 70 A HN 0.772 nan 8.150 nan 0.000 0.520 71 M N 3.915 123.526 119.600 0.018 0.000 2.061 71 M HA 0.334 4.803 4.480 -0.019 0.000 0.346 71 M C -0.292 176.001 176.300 -0.011 0.000 1.112 71 M CA -0.369 54.916 55.300 -0.024 0.000 1.021 71 M CB 0.509 33.053 32.600 -0.093 0.000 1.530 71 M HN 0.656 nan 8.290 nan 0.000 0.437 72 K N 6.145 126.542 120.400 -0.006 0.000 2.258 72 K HA 0.449 4.758 4.320 -0.019 0.000 0.284 72 K C -1.445 175.104 176.600 -0.085 0.000 1.051 72 K CA -0.275 55.995 56.287 -0.027 0.000 0.923 72 K CB 0.609 33.109 32.500 0.000 0.000 1.046 72 K HN 0.765 nan 8.250 nan 0.000 0.474 73 I N 6.265 126.760 120.570 -0.125 0.000 2.362 73 I HA 0.261 4.420 4.170 -0.019 0.000 0.289 73 I C -0.682 175.274 176.117 -0.270 0.000 0.994 73 I CA -0.793 60.345 61.300 -0.271 0.000 1.158 73 I CB 1.325 39.219 38.000 -0.175 0.000 1.315 73 I HN 0.423 nan 8.210 nan 0.000 0.451 74 L N 5.459 126.446 121.223 -0.393 0.000 2.325 74 L HA 0.365 4.694 4.340 -0.019 0.000 0.281 74 L C -0.172 176.473 176.870 -0.375 0.000 1.004 74 L CA -0.665 53.990 54.840 -0.310 0.000 0.823 74 L CB 1.556 43.433 42.059 -0.304 0.000 1.236 74 L HN 0.540 nan 8.230 nan 0.000 0.415 75 D N 3.676 123.933 120.400 -0.238 0.000 2.358 75 D HA 0.003 4.632 4.640 -0.019 0.000 0.258 75 D C 0.918 177.094 176.300 -0.207 0.000 1.223 75 D CA 0.231 54.109 54.000 -0.203 0.000 0.886 75 D CB 1.168 41.904 40.800 -0.105 0.000 1.120 75 D HN 0.455 nan 8.370 nan 0.000 0.482 76 K N 2.631 122.869 120.400 -0.270 0.000 2.074 76 K HA -0.213 4.096 4.320 -0.019 0.000 0.209 76 K C 1.882 178.477 176.600 -0.008 0.000 1.048 76 K CA 1.332 57.461 56.287 -0.264 0.000 0.926 76 K CB 0.135 32.494 32.500 -0.236 0.000 0.713 76 K HN 0.581 nan 8.250 nan 0.000 0.444 77 Q N 0.425 120.224 119.800 -0.001 0.000 2.167 77 Q HA -0.157 4.171 4.340 -0.019 0.000 0.202 77 Q C 2.079 178.108 176.000 0.048 0.000 0.970 77 Q CA 1.202 57.029 55.803 0.041 0.000 0.855 77 Q CB -0.014 28.737 28.738 0.021 0.000 0.911 77 Q HN 0.234 nan 8.270 nan 0.000 0.438 78 K N 0.498 120.914 120.400 0.026 0.000 2.062 78 K HA -0.103 4.206 4.320 -0.019 0.000 0.205 78 K C 1.982 178.643 176.600 0.102 0.000 1.051 78 K CA 0.796 57.115 56.287 0.054 0.000 0.941 78 K CB 0.131 32.652 32.500 0.035 0.000 0.719 78 K HN -0.009 nan 8.250 nan 0.000 0.440 79 V N 0.875 120.840 119.914 0.085 0.000 2.332 79 V HA -0.256 3.853 4.120 -0.019 0.000 0.248 79 V C 2.297 178.495 176.094 0.172 0.000 1.055 79 V CA 1.654 64.034 62.300 0.134 0.000 1.038 79 V CB -0.240 31.640 31.823 0.095 0.000 0.651 79 V HN 0.168 nan 8.190 nan 0.000 0.450 80 V N -0.168 119.853 119.914 0.178 0.000 2.307 80 V HA -0.282 3.827 4.120 -0.019 0.000 0.245 80 V C 2.418 178.564 176.094 0.087 0.000 1.045 80 V CA 2.341 64.716 62.300 0.125 0.000 1.024 80 V CB -0.694 31.194 31.823 0.109 0.000 0.651 80 V HN 0.565 nan 8.190 nan 0.000 0.449 81 K N 0.050 120.501 120.400 0.086 0.000 2.074 81 K HA -0.159 4.149 4.320 -0.019 0.000 0.209 81 K C 1.777 178.434 176.600 0.094 0.000 1.048 81 K CA 1.641 57.973 56.287 0.075 0.000 0.926 81 K CB -0.178 32.362 32.500 0.067 0.000 0.713 81 K HN 0.416 nan 8.250 nan 0.000 0.444 82 L N 0.912 122.218 121.223 0.138 0.000 2.612 82 L HA 0.096 4.425 4.340 -0.019 0.000 0.230 82 L C -0.034 176.939 176.870 0.171 0.000 1.140 82 L CA 0.133 55.090 54.840 0.195 0.000 0.896 82 L CB -0.080 42.181 42.059 0.337 0.000 1.065 82 L HN 0.196 nan 8.230 nan 0.000 0.447 83 K N 0.492 120.953 120.400 0.101 0.000 3.096 83 K HA -0.198 4.111 4.320 -0.019 0.000 0.266 83 K C 0.205 176.807 176.600 0.003 0.000 1.043 83 K CA 0.191 56.502 56.287 0.040 0.000 0.758 83 K CB -0.959 31.555 32.500 0.024 0.000 1.260 83 K HN 0.333 nan 8.250 nan 0.000 0.481 84 Q N -0.459 119.369 119.800 0.047 0.000 2.189 84 Q HA 0.228 4.556 4.340 -0.019 0.000 0.221 84 Q C 1.508 177.554 176.000 0.077 0.000 0.848 84 Q CA -0.001 55.817 55.803 0.025 0.000 1.007 84 Q CB 0.284 29.011 28.738 -0.019 0.000 1.116 84 Q HN 0.497 nan 8.270 nan 0.000 0.481 85 I N 0.346 120.948 120.570 0.054 0.000 2.099 85 I HA -0.306 3.853 4.170 -0.019 0.000 0.239 85 I C 2.290 178.456 176.117 0.082 0.000 1.066 85 I CA 1.414 62.759 61.300 0.075 0.000 1.324 85 I CB -0.000 37.920 38.000 -0.134 0.000 1.037 85 I HN 0.174 nan 8.210 nan 0.000 0.401 86 E N 0.368 120.565 120.200 -0.004 0.000 2.077 86 E HA -0.244 4.095 4.350 -0.019 0.000 0.193 86 E C 2.207 178.910 176.600 0.172 0.000 0.989 86 E CA 1.542 57.968 56.400 0.043 0.000 0.800 86 E CB -0.088 29.604 29.700 -0.013 0.000 0.746 86 E HN 0.416 nan 8.360 nan 0.000 0.452 87 H N -0.701 118.432 119.070 0.104 0.000 2.352 87 H HA -0.063 4.482 4.556 -0.019 0.000 0.299 87 H C 2.131 177.529 175.328 0.116 0.000 1.097 87 H CA 1.937 58.054 56.048 0.116 0.000 1.311 87 H CB -0.741 29.079 29.762 0.098 0.000 1.377 87 H HN 0.199 nan 8.280 nan 0.000 0.504 88 T N 1.230 115.936 114.554 0.254 0.000 2.812 88 T HA -0.025 4.313 4.350 -0.019 0.000 0.264 88 T C 2.447 177.340 174.700 0.322 0.000 1.042 88 T CA 0.677 62.921 62.100 0.239 0.000 1.140 88 T CB -0.270 68.725 68.868 0.212 0.000 0.870 88 T HN 0.162 nan 8.240 nan 0.000 0.445 89 L N 1.206 122.623 121.223 0.324 0.000 2.046 89 L HA -0.126 4.202 4.340 -0.019 0.000 0.208 89 L C 2.589 179.572 176.870 0.188 0.000 1.077 89 L CA 0.942 55.943 54.840 0.269 0.000 0.747 89 L CB -0.692 41.486 42.059 0.199 0.000 0.896 89 L HN 0.203 nan 8.230 nan 0.000 0.432 90 N N 0.138 118.973 118.700 0.225 0.000 2.069 90 N HA -0.241 4.488 4.740 -0.019 0.000 0.191 90 N C 1.749 177.423 175.510 0.273 0.000 1.031 90 N CA 1.484 54.695 53.050 0.268 0.000 0.852 90 N CB -0.257 38.409 38.487 0.299 0.000 1.018 90 N HN 0.414 nan 8.380 nan 0.000 0.423 91 E N 1.008 121.356 120.200 0.247 0.000 2.049 91 E HA -0.225 4.113 4.350 -0.019 0.000 0.198 91 E C 1.910 178.619 176.600 0.181 0.000 1.007 91 E CA 1.260 57.810 56.400 0.249 0.000 0.809 91 E CB 0.044 29.858 29.700 0.191 0.000 0.749 91 E HN 0.134 nan 8.360 nan 0.000 0.450 92 K N 0.900 121.359 120.400 0.099 0.000 2.057 92 K HA -0.180 4.129 4.320 -0.019 0.000 0.206 92 K C 2.352 178.912 176.600 -0.066 0.000 1.050 92 K CA 1.287 57.524 56.287 -0.083 0.000 0.935 92 K CB -0.264 31.977 32.500 -0.432 0.000 0.715 92 K HN 0.059 nan 8.250 nan 0.000 0.439 93 R N 0.484 120.980 120.500 -0.007 0.000 2.096 93 R HA -0.060 4.269 4.340 -0.019 0.000 0.235 93 R C 2.375 178.786 176.300 0.185 0.000 1.127 93 R CA 1.350 57.448 56.100 -0.003 0.000 0.968 93 R CB -0.149 30.098 30.300 -0.089 0.000 0.861 93 R HN 0.217 nan 8.270 nan 0.000 0.440 94 I N 0.164 120.932 120.570 0.330 0.000 2.277 94 I HA -0.229 3.929 4.170 -0.019 0.000 0.243 94 I C 2.149 178.415 176.117 0.248 0.000 1.094 94 I CA 0.444 62.026 61.300 0.469 0.000 1.393 94 I CB -0.181 38.156 38.000 0.562 0.000 1.078 94 I HN 0.192 nan 8.210 nan 0.000 0.417 95 L N 1.313 122.559 121.223 0.038 0.000 2.083 95 L HA -0.230 4.099 4.340 -0.019 0.000 0.209 95 L C 2.502 179.321 176.870 -0.085 0.000 1.083 95 L CA 1.964 56.674 54.840 -0.216 0.000 0.752 95 L CB -0.705 41.193 42.059 -0.268 0.000 0.899 95 L HN 0.387 nan 8.230 nan 0.000 0.433 96 Q N -1.193 118.587 119.800 -0.034 0.000 2.369 96 Q HA 0.035 4.363 4.340 -0.019 0.000 0.206 96 Q C 1.691 177.702 176.000 0.018 0.000 0.963 96 Q CA 1.468 57.251 55.803 -0.034 0.000 0.894 96 Q CB -0.586 28.110 28.738 -0.071 0.000 0.965 96 Q HN 0.395 nan 8.270 nan 0.000 0.475 97 A N 0.644 123.521 122.820 0.095 0.000 2.115 97 A HA 0.333 4.641 4.320 -0.019 0.000 0.211 97 A C 0.897 178.691 177.584 0.349 0.000 1.169 97 A CA 0.283 52.399 52.037 0.131 0.000 0.787 97 A CB -0.004 18.981 19.000 -0.026 0.000 0.858 97 A HN 0.343 nan 8.150 nan 0.000 0.474 98 V N -1.088 119.046 119.914 0.367 0.000 2.953 98 V HA 0.472 4.581 4.120 -0.019 0.000 0.304 98 V C -0.272 175.988 176.094 0.276 0.000 1.073 98 V CA -0.658 61.904 62.300 0.436 0.000 1.064 98 V CB 1.280 33.346 31.823 0.406 0.000 1.047 98 V HN 0.437 nan 8.190 nan 0.000 0.478 99 N N 1.494 120.373 118.700 0.299 0.000 2.699 99 N HA 0.437 5.165 4.740 -0.019 0.000 0.271 99 N C -2.253 173.256 175.510 -0.002 0.000 1.216 99 N CA -0.359 52.766 53.050 0.124 0.000 0.844 99 N CB 1.473 40.038 38.487 0.130 0.000 1.462 99 N HN 0.740 nan 8.380 nan 0.000 0.555 100 F N 3.921 123.705 119.950 -0.276 0.000 2.665 100 F HA 0.474 4.989 4.527 -0.020 0.000 0.308 100 F C -2.085 173.505 175.800 -0.351 0.000 1.112 100 F CA -1.590 56.169 58.000 -0.403 0.000 0.972 100 F CB 2.015 40.627 39.000 -0.647 0.000 1.295 100 F HN 0.248 nan 8.300 nan 0.000 0.440 101 P HA -0.085 nan 4.420 nan 0.000 0.221 101 P C 0.384 177.212 177.300 -0.785 0.000 1.145 101 P CA 1.537 63.998 63.100 -1.065 0.000 0.795 101 P CB -0.018 30.657 31.700 -1.708 0.000 0.775 102 F N -2.176 117.739 119.950 -0.060 0.000 2.654 102 F HA 0.282 4.798 4.527 -0.019 0.000 0.303 102 F C 0.713 176.596 175.800 0.138 0.000 1.099 102 F CA -0.674 57.370 58.000 0.073 0.000 1.270 102 F CB -0.472 38.605 39.000 0.128 0.000 1.024 102 F HN -0.239 nan 8.300 nan 0.000 0.548 103 L N 0.715 122.080 121.223 0.236 0.000 2.307 103 L HA 0.429 4.758 4.340 -0.019 0.000 0.284 103 L C 0.182 177.124 176.870 0.121 0.000 1.023 103 L CA -0.981 53.993 54.840 0.224 0.000 0.810 103 L CB 1.961 44.165 42.059 0.241 0.000 1.231 103 L HN -0.222 nan 8.230 nan 0.000 0.423 104 V N 4.696 124.689 119.914 0.132 0.000 2.763 104 V HA 0.018 4.126 4.120 -0.019 0.000 0.306 104 V C 0.320 176.429 176.094 0.026 0.000 1.059 104 V CA -0.072 62.282 62.300 0.090 0.000 1.138 104 V CB 0.672 32.570 31.823 0.126 0.000 0.940 104 V HN 0.622 nan 8.190 nan 0.000 0.489 105 K N 5.824 126.239 120.400 0.025 0.000 2.258 105 K HA 0.303 4.611 4.320 -0.019 0.000 0.284 105 K C -0.590 176.000 176.600 -0.016 0.000 1.051 105 K CA -0.628 55.654 56.287 -0.009 0.000 0.923 105 K CB 1.497 33.992 32.500 -0.008 0.000 1.046 105 K HN 0.555 nan 8.250 nan 0.000 0.474 106 L N 4.201 125.389 121.223 -0.057 0.000 2.315 106 L HA 0.058 4.386 4.340 -0.019 0.000 0.283 106 L C 1.058 177.841 176.870 -0.146 0.000 1.089 106 L CA 0.640 55.437 54.840 -0.072 0.000 0.833 106 L CB 0.449 42.460 42.059 -0.079 0.000 1.170 106 L HN 0.553 nan 8.230 nan 0.000 0.442 107 E N 4.552 124.612 120.200 -0.234 0.000 2.127 107 E HA 0.155 4.494 4.350 -0.019 0.000 0.191 107 E C -0.498 175.558 176.600 -0.908 0.000 0.964 107 E CA 0.893 56.925 56.400 -0.613 0.000 0.832 107 E CB 0.253 29.476 29.700 -0.794 0.000 0.790 107 E HN 0.519 nan 8.360 nan 0.000 0.465 108 F N -0.317 119.610 119.950 -0.037 0.000 2.626 108 F HA 0.365 4.881 4.527 -0.019 0.000 0.311 108 F C -0.177 175.682 175.800 0.099 0.000 1.088 108 F CA -1.121 56.919 58.000 0.068 0.000 0.949 108 F CB 1.940 41.049 39.000 0.183 0.000 1.322 108 F HN -0.287 nan 8.300 nan 0.000 0.461 109 S N 1.325 117.247 115.700 0.369 0.000 2.541 109 S HA 0.931 5.389 4.470 -0.019 0.000 0.271 109 S C -1.295 173.577 174.600 0.454 0.000 1.133 109 S CA -0.685 57.668 58.200 0.256 0.000 0.876 109 S CB 2.310 65.514 63.200 0.007 0.000 1.105 109 S HN 1.019 nan 8.310 nan 0.000 0.470 110 F N -1.119 119.059 119.950 0.380 0.000 2.926 110 F HA 0.829 5.344 4.527 -0.019 0.000 0.321 110 F C -1.854 174.210 175.800 0.439 0.000 1.168 110 F CA -1.133 57.074 58.000 0.344 0.000 0.890 110 F CB 0.909 40.023 39.000 0.189 0.000 1.357 110 F HN 0.898 nan 8.300 nan 0.000 0.468 111 K N 0.014 120.741 120.400 0.545 0.000 2.551 111 K HA 0.689 4.998 4.320 -0.019 0.000 0.269 111 K C -2.298 174.525 176.600 0.372 0.000 0.949 111 K CA -0.714 55.766 56.287 0.321 0.000 0.849 111 K CB 2.976 35.527 32.500 0.084 0.000 1.411 111 K HN 0.811 nan 8.250 nan 0.000 0.432 112 D N -0.123 120.462 120.400 0.308 0.000 2.846 112 D HA 0.161 4.789 4.640 -0.019 0.000 0.273 112 D C 0.193 176.562 176.300 0.116 0.000 1.145 112 D CA -0.684 53.453 54.000 0.227 0.000 1.091 112 D CB 0.148 41.115 40.800 0.279 0.000 1.364 112 D HN 0.651 nan 8.370 nan 0.000 0.613 113 N N -1.087 117.668 118.700 0.093 0.000 2.205 113 N HA -0.106 4.623 4.740 -0.019 0.000 0.186 113 N C 1.051 176.577 175.510 0.026 0.000 1.015 113 N CA 1.264 54.348 53.050 0.056 0.000 0.862 113 N CB 0.044 38.561 38.487 0.050 0.000 0.986 113 N HN 0.212 nan 8.380 nan 0.000 0.429 114 S N -0.755 114.954 115.700 0.015 0.000 2.564 114 S HA 0.189 4.647 4.470 -0.019 0.000 0.231 114 S C 0.048 174.563 174.600 -0.142 0.000 1.067 114 S CA -0.185 57.993 58.200 -0.036 0.000 0.908 114 S CB 0.445 63.639 63.200 -0.010 0.000 0.809 114 S HN 0.241 nan 8.310 nan 0.000 0.491 115 N N 0.694 119.276 118.700 -0.196 0.000 2.312 115 N HA 0.534 5.262 4.740 -0.019 0.000 0.296 115 N C -1.408 173.701 175.510 -0.668 0.000 1.193 115 N CA -0.445 52.310 53.050 -0.491 0.000 0.773 115 N CB 1.470 39.534 38.487 -0.704 0.000 1.435 115 N HN 0.064 nan 8.380 nan 0.000 0.484 116 L N 1.163 121.841 121.223 -0.908 0.000 2.325 116 L HA 0.531 4.859 4.340 -0.019 0.000 0.278 116 L C -1.094 175.195 176.870 -0.968 0.000 1.023 116 L CA -0.764 53.479 54.840 -0.996 0.000 0.811 116 L CB 0.732 42.003 42.059 -1.313 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.328 122.344 120.300 -0.473 0.000 2.406 117 Y HA 0.586 5.124 4.550 -0.020 0.000 0.340 117 Y C -0.224 175.514 175.900 -0.271 0.000 0.975 117 Y CA -0.659 57.125 58.100 -0.527 0.000 1.056 117 Y CB 2.134 39.848 38.460 -1.243 0.000 1.210 117 Y HN 0.408 nan 8.280 nan 0.000 0.448 118 M N 4.179 123.775 119.600 -0.006 0.000 2.093 118 M HA 0.448 4.916 4.480 -0.019 0.000 0.297 118 M C -1.476 174.838 176.300 0.024 0.000 0.938 118 M CA -0.761 54.566 55.300 0.046 0.000 0.920 118 M CB 1.675 34.324 32.600 0.081 0.000 1.517 118 M HN 0.322 nan 8.290 nan 0.000 0.427 119 V N 5.033 124.978 119.914 0.051 0.000 2.333 119 V HA 0.453 4.561 4.120 -0.019 0.000 0.274 119 V C 0.051 176.186 176.094 0.068 0.000 1.028 119 V CA -0.217 62.117 62.300 0.056 0.000 0.851 119 V CB 1.029 32.906 31.823 0.090 0.000 1.000 119 V HN 0.891 nan 8.190 nan 0.000 0.456 120 M N 2.511 122.183 119.600 0.120 0.000 2.654 120 M HA 0.540 5.009 4.480 -0.019 0.000 0.310 120 M C 0.623 177.100 176.300 0.296 0.000 1.211 120 M CA -0.440 54.947 55.300 0.144 0.000 0.947 120 M CB 1.103 33.784 32.600 0.135 0.000 1.647 120 M HN 0.715 nan 8.290 nan 0.000 0.481 121 E N 0.776 121.132 120.200 0.260 0.000 2.529 121 E HA -0.069 4.269 4.350 -0.019 0.000 0.259 121 E C -1.193 175.583 176.600 0.294 0.000 0.966 121 E CA 0.155 56.732 56.400 0.296 0.000 0.937 121 E CB -0.054 29.746 29.700 0.166 0.000 0.923 121 E HN 0.506 nan 8.360 nan 0.000 0.468 122 Y N 2.772 123.163 120.300 0.152 0.000 2.436 122 Y HA 0.394 4.933 4.550 -0.019 0.000 0.343 122 Y C -0.264 175.712 175.900 0.127 0.000 1.008 122 Y CA -0.962 57.208 58.100 0.117 0.000 1.241 122 Y CB 0.563 39.071 38.460 0.080 0.000 1.153 122 Y HN 0.308 nan 8.280 nan 0.000 0.521 123 V N 8.245 128.074 119.914 -0.141 0.000 2.304 123 V HA 0.348 4.456 4.120 -0.019 0.000 0.269 123 V C 0.901 176.820 176.094 -0.291 0.000 1.036 123 V CA 0.171 62.377 62.300 -0.157 0.000 0.840 123 V CB 0.207 32.070 31.823 0.068 0.000 1.036 123 V HN 0.998 nan 8.190 nan 0.000 0.466 124 A N 3.742 126.271 122.820 -0.487 0.000 2.169 124 A HA 0.198 4.506 4.320 -0.019 0.000 0.212 124 A C 2.101 179.718 177.584 0.055 0.000 1.153 124 A CA 0.994 52.804 52.037 -0.377 0.000 0.756 124 A CB -0.135 18.658 19.000 -0.344 0.000 0.813 124 A HN 0.872 nan 8.150 nan 0.000 0.471 125 G N -0.845 107.965 108.800 0.017 0.000 2.744 125 G HA2 0.412 4.360 3.960 -0.019 0.000 0.211 125 G HA3 0.412 4.360 3.960 -0.019 0.000 0.211 125 G C 0.951 175.887 174.900 0.059 0.000 1.143 125 G CA 0.646 45.776 45.100 0.051 0.000 0.788 125 G HN 1.594 nan 8.290 nan 0.000 0.534 126 G N -0.416 108.224 108.800 -0.267 0.000 2.710 126 G HA2 -0.138 3.810 3.960 -0.019 0.000 0.668 126 G HA3 -0.138 3.810 3.960 -0.019 0.000 0.668 126 G C -0.459 174.322 174.900 -0.198 0.000 1.320 126 G CA -0.563 44.050 45.100 -0.811 0.000 0.860 126 G HN 0.425 nan 8.290 nan 0.000 0.538 127 E N -0.069 120.039 120.200 -0.153 0.000 2.392 127 E HA 0.266 4.604 4.350 -0.019 0.000 0.264 127 E C 1.746 178.474 176.600 0.213 0.000 1.024 127 E CA 0.028 56.493 56.400 0.108 0.000 0.903 127 E CB 0.885 30.692 29.700 0.179 0.000 0.963 127 E HN 0.561 nan 8.360 nan 0.000 0.432 128 M N 3.489 123.225 119.600 0.226 0.000 2.144 128 M HA -0.220 4.248 4.480 -0.019 0.000 0.260 128 M C 1.736 178.207 176.300 0.286 0.000 1.067 128 M CA 1.634 57.099 55.300 0.274 0.000 1.095 128 M CB -0.119 32.558 32.600 0.128 0.000 1.365 128 M HN 0.723 nan 8.290 nan 0.000 0.406 129 F N 1.091 121.100 119.950 0.099 0.000 2.087 129 F HA -0.338 4.178 4.527 -0.019 0.000 0.299 129 F C 2.628 178.440 175.800 0.019 0.000 1.100 129 F CA 2.507 60.541 58.000 0.055 0.000 1.226 129 F CB -0.580 38.454 39.000 0.055 0.000 0.983 129 F HN 0.411 nan 8.300 nan 0.000 0.479 130 S N -0.809 114.977 115.700 0.144 0.000 2.368 130 S HA -0.236 4.222 4.470 -0.019 0.000 0.224 130 S C 2.022 176.519 174.600 -0.172 0.000 1.029 130 S CA 1.385 59.559 58.200 -0.044 0.000 0.988 130 S CB -1.115 62.022 63.200 -0.106 0.000 0.838 130 S HN 0.562 nan 8.310 nan 0.000 0.462 131 H N 0.971 120.068 119.070 0.045 0.000 2.357 131 H HA 0.073 4.618 4.556 -0.019 0.000 0.301 131 H C 2.251 177.583 175.328 0.006 0.000 1.082 131 H CA 1.488 57.565 56.048 0.049 0.000 1.342 131 H CB -0.557 29.269 29.762 0.107 0.000 1.389 131 H HN 0.358 nan 8.280 nan 0.000 0.511 132 L N 1.299 122.541 121.223 0.032 0.000 2.017 132 L HA -0.125 4.204 4.340 -0.019 0.000 0.208 132 L C 2.426 179.084 176.870 -0.353 0.000 1.073 132 L CA 1.462 56.070 54.840 -0.387 0.000 0.745 132 L CB -0.306 41.410 42.059 -0.571 0.000 0.894 132 L HN -0.036 nan 8.230 nan 0.000 0.432 133 R N -0.417 119.847 120.500 -0.393 0.000 2.075 133 R HA -0.133 4.196 4.340 -0.019 0.000 0.232 133 R C 2.399 178.588 176.300 -0.185 0.000 1.126 133 R CA 1.512 57.403 56.100 -0.347 0.000 0.963 133 R CB -0.694 29.319 30.300 -0.478 0.000 0.858 133 R HN 0.457 nan 8.270 nan 0.000 0.435 134 R N 0.686 121.109 120.500 -0.130 0.000 2.062 134 R HA -0.005 4.323 4.340 -0.019 0.000 0.231 134 R C 2.310 178.585 176.300 -0.042 0.000 1.136 134 R CA 1.208 57.271 56.100 -0.062 0.000 0.948 134 R CB -0.192 30.091 30.300 -0.027 0.000 0.845 134 R HN 0.114 nan 8.270 nan 0.000 0.430 135 I N -0.536 120.017 120.570 -0.029 0.000 2.439 135 I HA -0.062 4.097 4.170 -0.019 0.000 0.251 135 I C 1.786 177.876 176.117 -0.046 0.000 1.139 135 I CA 1.269 62.562 61.300 -0.012 0.000 1.438 135 I CB -0.016 38.011 38.000 0.045 0.000 1.085 135 I HN 0.678 nan 8.210 nan 0.000 0.427 136 G N 1.246 109.984 108.800 -0.103 0.000 3.047 136 G HA2 -0.206 3.742 3.960 -0.019 0.000 0.203 136 G HA3 -0.206 3.742 3.960 -0.019 0.000 0.203 136 G C 0.448 175.241 174.900 -0.179 0.000 1.444 136 G CA 0.034 45.065 45.100 -0.114 0.000 1.020 136 G HN 0.466 nan 8.290 nan 0.000 0.563 137 R N -0.874 119.522 120.500 -0.173 0.000 2.716 137 R HA 0.697 5.026 4.340 -0.019 0.000 0.271 137 R C -1.540 174.707 176.300 -0.088 0.000 1.028 137 R CA -0.994 54.957 56.100 -0.248 0.000 0.883 137 R CB 0.542 30.756 30.300 -0.143 0.000 1.250 137 R HN 0.251 nan 8.270 nan 0.000 0.465 138 F N 1.120 120.998 119.950 -0.121 0.000 2.422 138 F HA 0.398 4.913 4.527 -0.020 0.000 0.333 138 F C 1.056 176.817 175.800 -0.065 0.000 1.095 138 F CA -1.190 56.714 58.000 -0.160 0.000 1.038 138 F CB 1.821 40.590 39.000 -0.385 0.000 1.156 138 F HN 0.730 nan 8.300 nan 0.000 0.483 139 S N 1.118 116.932 115.700 0.190 0.000 2.569 139 S HA 0.036 4.494 4.470 -0.019 0.000 0.274 139 S C 0.991 175.654 174.600 0.104 0.000 1.353 139 S CA -0.377 57.880 58.200 0.095 0.000 1.023 139 S CB 0.535 63.761 63.200 0.044 0.000 0.876 139 S HN 0.701 nan 8.310 nan 0.000 0.540 140 E N 1.508 121.751 120.200 0.073 0.000 2.085 140 E HA -0.103 4.236 4.350 -0.019 0.000 0.194 140 E C -0.747 175.839 176.600 -0.024 0.000 0.994 140 E CA 1.442 57.911 56.400 0.114 0.000 0.801 140 E CB -1.298 28.494 29.700 0.153 0.000 0.743 140 E HN 0.619 nan 8.360 nan 0.000 0.453 141 P HA -0.178 nan 4.420 nan 0.000 0.216 141 P C 1.071 178.292 177.300 -0.133 0.000 1.150 141 P CA 1.317 64.304 63.100 -0.188 0.000 0.837 141 P CB -0.080 31.512 31.700 -0.181 0.000 0.786 142 H N -0.469 118.470 119.070 -0.218 0.000 2.293 142 H HA -0.077 4.466 4.556 -0.020 0.000 0.300 142 H C 1.905 177.057 175.328 -0.292 0.000 1.082 142 H CA 1.189 57.029 56.048 -0.348 0.000 1.308 142 H CB -0.166 29.389 29.762 -0.345 0.000 1.375 142 H HN -0.013 nan 8.280 nan 0.000 0.495 143 A N 1.182 124.054 122.820 0.086 0.000 1.940 143 A HA -0.208 4.101 4.320 -0.019 0.000 0.219 143 A C 2.388 180.130 177.584 0.263 0.000 1.176 143 A CA 1.624 53.807 52.037 0.243 0.000 0.631 143 A CB -0.672 18.519 19.000 0.319 0.000 0.814 143 A HN 0.499 nan 8.150 nan 0.000 0.446 144 R N -1.697 118.848 120.500 0.075 0.000 2.075 144 R HA -0.148 4.181 4.340 -0.019 0.000 0.232 144 R C 1.966 178.272 176.300 0.011 0.000 1.126 144 R CA 1.728 57.725 56.100 -0.172 0.000 0.963 144 R CB -0.458 29.352 30.300 -0.816 0.000 0.858 144 R HN 0.491 nan 8.270 nan 0.000 0.435 145 F N 0.614 120.430 119.950 -0.224 0.000 2.095 145 F HA -0.264 4.250 4.527 -0.021 0.000 0.298 145 F C 1.473 177.192 175.800 -0.136 0.000 1.104 145 F CA 1.565 59.401 58.000 -0.273 0.000 1.232 145 F CB -0.430 38.305 39.000 -0.443 0.000 0.987 145 F HN 0.015 nan 8.300 nan 0.000 0.475 146 Y N 0.401 120.667 120.300 -0.057 0.000 2.200 146 Y HA 0.004 4.544 4.550 -0.016 0.000 0.290 146 Y C 2.666 178.529 175.900 -0.062 0.000 1.137 146 Y CA 0.573 58.587 58.100 -0.143 0.000 1.163 146 Y CB -1.696 36.797 38.460 0.054 0.000 0.988 146 Y HN 0.163 nan 8.280 nan 0.000 0.518 147 A N 0.274 123.274 122.820 0.300 0.000 1.908 147 A HA -0.153 4.155 4.320 -0.019 0.000 0.218 147 A C 2.526 180.313 177.584 0.339 0.000 1.181 147 A CA 2.070 54.347 52.037 0.399 0.000 0.627 147 A CB -1.212 18.193 19.000 0.675 0.000 0.818 147 A HN 0.387 nan 8.150 nan 0.000 0.445 148 A N -0.717 122.245 122.820 0.235 0.000 1.933 148 A HA -0.234 4.075 4.320 -0.019 0.000 0.218 148 A C 2.109 179.741 177.584 0.080 0.000 1.175 148 A CA 1.737 53.821 52.037 0.079 0.000 0.628 148 A CB -0.575 18.215 19.000 -0.349 0.000 0.814 148 A HN 0.675 nan 8.150 nan 0.000 0.444 149 Q N -0.716 118.953 119.800 -0.219 0.000 2.124 149 Q HA -0.107 4.221 4.340 -0.019 0.000 0.202 149 Q C 1.933 177.829 176.000 -0.174 0.000 0.977 149 Q CA 1.230 56.733 55.803 -0.500 0.000 0.850 149 Q CB -0.232 27.912 28.738 -0.990 0.000 0.901 149 Q HN 0.602 nan 8.270 nan 0.000 0.429 150 I N 0.013 120.504 120.570 -0.130 0.000 2.252 150 I HA -0.182 3.976 4.170 -0.019 0.000 0.245 150 I C 2.277 178.252 176.117 -0.237 0.000 1.102 150 I CA 0.945 62.077 61.300 -0.279 0.000 1.385 150 I CB -1.056 36.774 38.000 -0.282 0.000 1.064 150 I HN 0.055 nan 8.210 nan 0.000 0.414 151 V N 1.213 121.191 119.914 0.108 0.000 2.287 151 V HA -0.266 3.842 4.120 -0.019 0.000 0.248 151 V C 2.625 178.869 176.094 0.249 0.000 1.053 151 V CA 1.616 64.103 62.300 0.311 0.000 1.027 151 V CB -0.560 31.420 31.823 0.262 0.000 0.646 151 V HN 0.323 nan 8.190 nan 0.000 0.447 152 L N -0.527 120.864 121.223 0.281 0.000 2.093 152 L HA -0.152 4.176 4.340 -0.019 0.000 0.208 152 L C 2.601 179.624 176.870 0.256 0.000 1.085 152 L CA 1.824 56.886 54.840 0.369 0.000 0.755 152 L CB -0.912 41.547 42.059 0.667 0.000 0.904 152 L HN 0.359 nan 8.230 nan 0.000 0.435 153 T N -0.419 114.269 114.554 0.222 0.000 2.777 153 T HA -0.120 4.218 4.350 -0.019 0.000 0.266 153 T C 1.662 176.309 174.700 -0.088 0.000 1.040 153 T CA 1.142 63.236 62.100 -0.011 0.000 1.141 153 T CB -0.217 68.696 68.868 0.074 0.000 0.868 153 T HN 0.057 nan 8.240 nan 0.000 0.444 154 F N 1.610 121.415 119.950 -0.242 0.000 2.186 154 F HA 0.047 4.562 4.527 -0.019 0.000 0.299 154 F C 2.453 177.927 175.800 -0.543 0.000 1.090 154 F CA 0.293 57.913 58.000 -0.633 0.000 1.307 154 F CB -0.957 37.432 39.000 -1.018 0.000 1.019 154 F HN 0.283 nan 8.300 nan 0.000 0.489 155 E N -0.606 119.632 120.200 0.064 0.000 2.058 155 E HA -0.314 4.025 4.350 -0.019 0.000 0.194 155 E C 2.310 178.909 176.600 -0.001 0.000 0.997 155 E CA 1.566 58.026 56.400 0.101 0.000 0.801 155 E CB -0.529 29.246 29.700 0.126 0.000 0.746 155 E HN 0.435 nan 8.360 nan 0.000 0.450 156 Y N 1.150 121.306 120.300 -0.240 0.000 2.089 156 Y HA -0.222 4.316 4.550 -0.020 0.000 0.282 156 Y C 2.011 177.758 175.900 -0.254 0.000 1.139 156 Y CA 1.963 59.860 58.100 -0.338 0.000 1.123 156 Y CB -0.416 37.498 38.460 -0.909 0.000 0.980 156 Y HN 0.026 nan 8.280 nan 0.000 0.493 157 L N -0.734 120.322 121.223 -0.278 0.000 2.017 157 L HA -0.272 4.057 4.340 -0.019 0.000 0.208 157 L C 2.523 179.278 176.870 -0.192 0.000 1.073 157 L CA 1.512 56.184 54.840 -0.280 0.000 0.745 157 L CB -0.882 41.156 42.059 -0.035 0.000 0.894 157 L HN 0.315 nan 8.230 nan 0.000 0.432 158 H N -0.423 118.534 119.070 -0.188 0.000 2.421 158 H HA -0.117 4.427 4.556 -0.019 0.000 0.298 158 H C 2.608 177.823 175.328 -0.190 0.000 1.087 158 H CA 1.360 57.310 56.048 -0.164 0.000 1.330 158 H CB -0.558 29.168 29.762 -0.060 0.000 1.388 158 H HN 0.404 nan 8.280 nan 0.000 0.526 159 S N 0.351 115.992 115.700 -0.098 0.000 2.442 159 S HA -0.065 4.394 4.470 -0.019 0.000 0.236 159 S C 1.771 176.209 174.600 -0.270 0.000 1.007 159 S CA 0.706 58.812 58.200 -0.157 0.000 0.965 159 S CB -0.501 62.609 63.200 -0.151 0.000 0.773 159 S HN 0.359 nan 8.310 nan 0.000 0.504 160 L N 1.174 122.136 121.223 -0.435 0.000 2.611 160 L HA 0.240 4.568 4.340 -0.019 0.000 0.229 160 L C -0.168 176.430 176.870 -0.453 0.000 1.137 160 L CA 0.025 54.511 54.840 -0.591 0.000 0.901 160 L CB -0.513 40.867 42.059 -1.131 0.000 1.098 160 L HN 0.163 nan 8.230 nan 0.000 0.456 161 D N 0.262 120.488 120.400 -0.289 0.000 2.981 161 D HA -0.158 4.470 4.640 -0.019 0.000 0.223 161 D C -0.099 176.071 176.300 -0.217 0.000 1.151 161 D CA 0.749 54.616 54.000 -0.222 0.000 0.827 161 D CB -1.378 39.300 40.800 -0.204 0.000 1.101 161 D HN 0.291 nan 8.370 nan 0.000 0.426 162 L N 0.738 121.838 121.223 -0.205 0.000 2.309 162 L HA 0.602 4.930 4.340 -0.019 0.000 0.282 162 L C 0.634 177.479 176.870 -0.040 0.000 1.036 162 L CA -0.697 54.072 54.840 -0.118 0.000 0.806 162 L CB 2.049 44.041 42.059 -0.110 0.000 1.220 162 L HN 0.017 nan 8.230 nan 0.000 0.429 163 I N 1.142 121.684 120.570 -0.045 0.000 2.441 163 I HA 0.146 4.304 4.170 -0.019 0.000 0.295 163 I C -0.198 175.928 176.117 0.016 0.000 0.994 163 I CA -0.362 60.905 61.300 -0.055 0.000 1.144 163 I CB 2.079 40.015 38.000 -0.108 0.000 1.314 163 I HN 0.648 nan 8.210 nan 0.000 0.445 164 Y N 7.173 127.392 120.300 -0.136 0.000 2.266 164 Y HA 0.212 4.751 4.550 -0.019 0.000 0.294 164 Y C 1.374 177.235 175.900 -0.065 0.000 1.127 164 Y CA 0.951 58.958 58.100 -0.154 0.000 1.140 164 Y CB 0.205 38.600 38.460 -0.109 0.000 1.071 164 Y HN 0.655 nan 8.280 nan 0.000 0.525 165 R N 0.023 120.419 120.500 -0.173 0.000 3.989 165 R HA -0.227 4.101 4.340 -0.019 0.000 0.377 165 R C -0.766 175.450 176.300 -0.140 0.000 1.158 165 R CA 1.100 57.119 56.100 -0.135 0.000 1.035 165 R CB -2.114 28.144 30.300 -0.069 0.000 1.557 165 R HN 0.396 nan 8.270 nan 0.000 0.551 166 D N 0.178 120.300 120.400 -0.462 0.000 3.078 166 D HA 0.141 4.769 4.640 -0.019 0.000 0.363 166 D C -0.971 175.324 176.300 -0.008 0.000 1.391 166 D CA -0.455 53.430 54.000 -0.192 0.000 0.754 166 D CB 0.372 41.060 40.800 -0.186 0.000 1.238 166 D HN 0.046 nan 8.370 nan 0.000 0.500 167 L N 2.318 123.702 121.223 0.270 0.000 2.462 167 L HA 0.299 4.627 4.340 -0.019 0.000 0.272 167 L C -0.087 176.690 176.870 -0.156 0.000 1.166 167 L CA 0.908 55.951 54.840 0.338 0.000 0.880 167 L CB -0.178 42.174 42.059 0.489 0.000 1.142 167 L HN 0.242 nan 8.230 nan 0.000 0.473 168 K N 2.993 123.271 120.400 -0.203 0.000 2.660 168 K HA 0.393 4.701 4.320 -0.019 0.000 0.285 168 K C -2.832 173.720 176.600 -0.081 0.000 0.997 168 K CA -1.356 54.629 56.287 -0.504 0.000 0.861 168 K CB 0.661 32.845 32.500 -0.525 0.000 1.469 168 K HN 0.038 nan 8.250 nan 0.000 0.395 169 P HA -0.143 nan 4.420 nan 0.000 0.219 169 P C 0.257 177.681 177.300 0.207 0.000 1.146 169 P CA 1.230 64.441 63.100 0.185 0.000 0.808 169 P CB 0.160 32.038 31.700 0.297 0.000 0.779 170 E N -0.978 119.306 120.200 0.139 0.000 2.268 170 E HA -0.092 4.246 4.350 -0.019 0.000 0.195 170 E C 1.107 177.759 176.600 0.086 0.000 0.995 170 E CA 0.765 57.196 56.400 0.052 0.000 0.836 170 E CB -0.606 29.024 29.700 -0.115 0.000 0.763 170 E HN 0.224 nan 8.360 nan 0.000 0.491 171 N N -0.278 118.479 118.700 0.095 0.000 2.230 171 N HA 0.150 4.878 4.740 -0.019 0.000 0.202 171 N C -0.800 174.803 175.510 0.155 0.000 1.119 171 N CA 0.150 53.283 53.050 0.139 0.000 0.851 171 N CB 0.609 39.195 38.487 0.165 0.000 0.990 171 N HN 0.082 nan 8.380 nan 0.000 0.497 172 L N 1.150 122.448 121.223 0.125 0.000 2.325 172 L HA 0.498 4.827 4.340 -0.019 0.000 0.281 172 L C -0.556 176.373 176.870 0.098 0.000 1.004 172 L CA -0.542 54.351 54.840 0.090 0.000 0.823 172 L CB 1.820 43.897 42.059 0.030 0.000 1.236 172 L HN -0.239 nan 8.230 nan 0.000 0.415 173 L N 3.968 125.256 121.223 0.109 0.000 2.331 173 L HA 0.558 4.886 4.340 -0.019 0.000 0.275 173 L C -0.477 176.445 176.870 0.087 0.000 1.022 173 L CA -0.839 54.077 54.840 0.127 0.000 0.812 173 L CB 2.120 44.285 42.059 0.177 0.000 1.257 173 L HN 0.362 nan 8.230 nan 0.000 0.435 174 I N 1.561 122.187 120.570 0.093 0.000 2.354 174 I HA 0.221 4.380 4.170 -0.019 0.000 0.292 174 I C -0.152 176.012 176.117 0.077 0.000 0.989 174 I CA -0.693 60.657 61.300 0.084 0.000 1.188 174 I CB 1.001 39.056 38.000 0.091 0.000 1.342 174 I HN 0.581 nan 8.210 nan 0.000 0.457 175 D N 4.824 125.284 120.400 0.100 0.000 2.478 175 D HA 0.291 4.919 4.640 -0.019 0.000 0.269 175 D C 0.962 177.286 176.300 0.038 0.000 1.232 175 D CA -0.203 53.837 54.000 0.067 0.000 1.059 175 D CB 0.440 41.294 40.800 0.091 0.000 1.104 175 D HN 0.464 nan 8.370 nan 0.000 0.566 176 Q N -1.080 118.728 119.800 0.013 0.000 2.364 176 Q HA -0.108 4.220 4.340 -0.019 0.000 0.207 176 Q C 1.820 177.819 176.000 -0.001 0.000 0.970 176 Q CA 1.734 57.528 55.803 -0.014 0.000 0.888 176 Q CB -0.927 27.800 28.738 -0.018 0.000 0.951 176 Q HN 0.590 nan 8.270 nan 0.000 0.469 177 Q N -1.467 118.375 119.800 0.070 0.000 2.319 177 Q HA 0.408 4.737 4.340 -0.019 0.000 0.202 177 Q C 1.355 177.474 176.000 0.199 0.000 0.896 177 Q CA 0.656 56.539 55.803 0.133 0.000 0.942 177 Q CB 0.675 29.524 28.738 0.185 0.000 1.083 177 Q HN 0.797 nan 8.270 nan 0.000 0.510 178 G N -0.974 107.905 108.800 0.131 0.000 2.176 178 G HA2 -0.313 3.636 3.960 -0.019 0.000 0.253 178 G HA3 -0.313 3.636 3.960 -0.019 0.000 0.253 178 G C -0.313 174.769 174.900 0.304 0.000 0.979 178 G CA -0.203 44.959 45.100 0.103 0.000 0.641 178 G HN 0.289 nan 8.290 nan 0.000 0.530 179 Y N 0.220 120.678 120.300 0.264 0.000 2.316 179 Y HA 0.617 5.156 4.550 -0.020 0.000 0.324 179 Y C 1.274 177.263 175.900 0.147 0.000 1.267 179 Y CA -1.124 57.125 58.100 0.249 0.000 1.311 179 Y CB 0.568 39.160 38.460 0.221 0.000 1.267 179 Y HN 0.023 nan 8.280 nan 0.000 0.516 180 I N 2.561 123.246 120.570 0.191 0.000 2.575 180 I HA 0.077 4.235 4.170 -0.019 0.000 0.285 180 I C -0.265 175.974 176.117 0.203 0.000 1.085 180 I CA -0.489 60.857 61.300 0.078 0.000 1.403 180 I CB 0.733 38.688 38.000 -0.074 0.000 1.409 180 I HN 0.481 nan 8.210 nan 0.000 0.557 181 Q N 5.229 125.122 119.800 0.156 0.000 2.327 181 Q HA 0.370 4.699 4.340 -0.019 0.000 0.270 181 Q C -0.883 175.215 176.000 0.164 0.000 1.022 181 Q CA -0.710 55.201 55.803 0.180 0.000 0.773 181 Q CB 2.602 31.432 28.738 0.154 0.000 1.251 181 Q HN 0.313 nan 8.270 nan 0.000 0.457 182 V N 2.522 122.546 119.914 0.183 0.000 2.508 182 V HA 0.282 4.390 4.120 -0.019 0.000 0.281 182 V C 0.675 176.950 176.094 0.301 0.000 1.041 182 V CA 0.224 62.631 62.300 0.177 0.000 1.016 182 V CB 1.219 33.081 31.823 0.065 0.000 0.984 182 V HN 0.714 nan 8.190 nan 0.000 0.478 183 T N 2.512 117.251 114.554 0.307 0.000 2.905 183 T HA 0.458 4.796 4.350 -0.019 0.000 0.283 183 T C -0.499 174.461 174.700 0.432 0.000 1.031 183 T CA -0.179 62.132 62.100 0.352 0.000 1.002 183 T CB 1.136 70.151 68.868 0.245 0.000 1.200 183 T HN 0.917 nan 8.240 nan 0.000 0.560 184 D N 0.419 121.043 120.400 0.373 0.000 3.729 184 D HA -0.154 4.474 4.640 -0.019 0.000 0.242 184 D C -0.556 175.937 176.300 0.321 0.000 1.091 184 D CA 0.335 54.493 54.000 0.263 0.000 1.096 184 D CB -1.307 39.565 40.800 0.120 0.000 0.901 184 D HN 0.397 nan 8.370 nan 0.000 0.416 185 F N 0.660 120.685 119.950 0.125 0.000 2.663 185 F HA 0.357 4.872 4.527 -0.020 0.000 0.299 185 F C 2.248 178.033 175.800 -0.024 0.000 1.143 185 F CA 0.360 58.442 58.000 0.137 0.000 1.387 185 F CB 0.221 39.343 39.000 0.204 0.000 1.019 185 F HN 0.379 nan 8.300 nan 0.000 0.523 186 G N -0.332 108.418 108.800 -0.085 0.000 2.450 186 G HA2 -0.271 3.677 3.960 -0.019 0.000 0.220 186 G HA3 -0.271 3.677 3.960 -0.019 0.000 0.220 186 G C 1.185 175.894 174.900 -0.318 0.000 1.130 186 G CA 0.811 45.739 45.100 -0.286 0.000 0.760 186 G HN 0.291 nan 8.290 nan 0.000 0.557 187 F N 0.971 120.762 119.950 -0.264 0.000 2.678 187 F HA 0.596 5.111 4.527 -0.020 0.000 0.305 187 F C 1.438 177.072 175.800 -0.277 0.000 1.090 187 F CA -1.323 56.431 58.000 -0.410 0.000 1.272 187 F CB -0.308 38.462 39.000 -0.384 0.000 1.060 187 F HN 0.147 nan 8.300 nan 0.000 0.576 188 A N 1.386 124.198 122.820 -0.013 0.000 2.498 188 A HA 0.408 4.716 4.320 -0.019 0.000 0.239 188 A C 0.332 178.000 177.584 0.139 0.000 1.068 188 A CA 0.099 52.169 52.037 0.055 0.000 0.766 188 A CB 0.224 19.324 19.000 0.168 0.000 1.003 188 A HN 0.309 nan 8.150 nan 0.000 0.497 189 K N 1.023 121.491 120.400 0.113 0.000 2.543 189 K HA 0.410 4.719 4.320 -0.019 0.000 0.255 189 K C -0.883 175.757 176.600 0.066 0.000 0.934 189 K CA -0.620 55.744 56.287 0.128 0.000 0.810 189 K CB 1.614 34.167 32.500 0.087 0.000 1.315 189 K HN 0.761 nan 8.250 nan 0.000 0.433 190 R N 3.207 123.754 120.500 0.079 0.000 2.198 190 R HA 0.439 4.767 4.340 -0.019 0.000 0.339 190 R C -1.590 174.688 176.300 -0.038 0.000 1.020 190 R CA -0.430 55.623 56.100 -0.078 0.000 0.864 190 R CB 1.169 31.261 30.300 -0.346 0.000 1.105 190 R HN 0.332 nan 8.270 nan 0.000 0.463 191 V N 4.969 124.831 119.914 -0.085 0.000 2.777 191 V HA 0.265 4.373 4.120 -0.019 0.000 0.306 191 V C -0.416 175.611 176.094 -0.112 0.000 1.112 191 V CA -0.598 61.655 62.300 -0.078 0.000 0.917 191 V CB 2.187 33.951 31.823 -0.098 0.000 1.018 191 V HN 0.909 nan 8.190 nan 0.000 0.426 192 K N 3.416 123.764 120.400 -0.086 0.000 2.308 192 K HA 0.353 4.662 4.320 -0.019 0.000 0.197 192 K C 0.951 177.491 176.600 -0.100 0.000 1.049 192 K CA 0.850 57.084 56.287 -0.089 0.000 0.991 192 K CB 0.745 33.210 32.500 -0.059 0.000 0.836 192 K HN 0.819 nan 8.250 nan 0.000 0.500 193 G N 0.523 109.258 108.800 -0.107 0.000 2.849 193 G HA2 0.293 4.241 3.960 -0.019 0.000 0.174 193 G HA3 0.293 4.241 3.960 -0.019 0.000 0.174 193 G C -0.578 174.169 174.900 -0.255 0.000 1.370 193 G CA -0.601 44.418 45.100 -0.136 0.000 1.040 193 G HN 0.002 nan 8.290 nan 0.000 0.582 194 R N -1.005 119.274 120.500 -0.368 0.000 2.560 194 R HA 0.551 4.879 4.340 -0.019 0.000 0.270 194 R C -0.521 175.184 176.300 -0.992 0.000 1.074 194 R CA -0.084 55.594 56.100 -0.703 0.000 1.140 194 R CB 1.088 30.879 30.300 -0.849 0.000 1.073 194 R HN 0.417 nan 8.270 nan 0.000 0.527 195 T N -0.053 113.762 114.554 -1.232 0.000 2.883 195 T HA 0.532 4.870 4.350 -0.019 0.000 0.296 195 T C -1.311 172.627 174.700 -1.269 0.000 1.117 195 T CA -0.632 60.841 62.100 -1.046 0.000 1.006 195 T CB 0.932 69.430 68.868 -0.616 0.000 1.191 195 T HN 0.439 nan 8.240 nan 0.000 0.508 199 C N 1.235 120.387 119.300 -0.247 0.000 3.288 199 C HA 1.055 5.503 4.460 -0.019 0.000 0.318 199 C C 0.395 175.115 174.990 -0.449 0.000 1.356 199 C CA 0.315 59.005 59.018 -0.547 0.000 1.359 199 C CB 1.121 28.168 27.740 -1.155 0.000 1.688 199 C HN 1.495 nan 8.230 nan 0.000 0.467 200 G N 0.926 109.523 108.800 -0.338 0.000 2.270 200 G HA2 0.456 4.404 3.960 -0.019 0.000 0.268 200 G HA3 0.456 4.404 3.960 -0.019 0.000 0.268 200 G C -0.956 174.101 174.900 0.262 0.000 1.312 200 G CA 0.037 45.199 45.100 0.104 0.000 1.050 200 G HN 1.356 nan 8.290 nan 0.000 0.474 201 T N 2.171 116.875 114.554 0.251 0.000 2.861 201 T HA 0.608 4.946 4.350 -0.019 0.000 0.287 201 T C -1.692 173.201 174.700 0.321 0.000 1.003 201 T CA -0.723 61.539 62.100 0.270 0.000 0.977 201 T CB 2.578 71.590 68.868 0.240 0.000 0.996 201 T HN 0.254 nan 8.240 nan 0.000 0.448 202 P HA -0.131 nan 4.420 nan 0.000 0.216 202 P C 1.163 178.682 177.300 0.365 0.000 1.157 202 P CA 1.162 64.493 63.100 0.384 0.000 0.880 202 P CB 0.250 32.067 31.700 0.194 0.000 0.791 203 E N -2.384 118.021 120.200 0.342 0.000 2.265 203 E HA -0.165 4.174 4.350 -0.019 0.000 0.196 203 E C 1.138 177.868 176.600 0.216 0.000 0.996 203 E CA 1.058 57.633 56.400 0.291 0.000 0.832 203 E CB -0.617 29.251 29.700 0.280 0.000 0.756 203 E HN 0.458 nan 8.360 nan 0.000 0.491 204 Y N -0.568 119.915 120.300 0.306 0.000 2.467 204 Y HA 0.243 4.781 4.550 -0.020 0.000 0.250 204 Y C 0.161 176.248 175.900 0.312 0.000 1.155 204 Y CA -0.325 57.978 58.100 0.339 0.000 1.249 204 Y CB 0.444 39.071 38.460 0.279 0.000 1.146 204 Y HN -0.120 nan 8.280 nan 0.000 0.524 205 L N 1.054 122.440 121.223 0.273 0.000 2.410 205 L HA 0.300 4.629 4.340 -0.019 0.000 0.273 205 L C 0.734 177.427 176.870 -0.295 0.000 1.152 205 L CA -0.628 54.206 54.840 -0.011 0.000 0.855 205 L CB 0.423 42.414 42.059 -0.113 0.000 1.129 205 L HN 0.091 nan 8.230 nan 0.000 0.463 206 A N 5.790 128.258 122.820 -0.587 0.000 2.386 206 A HA 0.322 4.631 4.320 -0.019 0.000 0.248 206 A C -1.490 175.536 177.584 -0.929 0.000 1.082 206 A CA -1.135 50.151 52.037 -1.251 0.000 0.789 206 A CB 0.066 18.586 19.000 -0.799 0.000 1.025 206 A HN 0.604 nan 8.150 nan 0.000 0.490 207 P HA -0.214 nan 4.420 nan 0.000 0.216 207 P C 1.260 178.300 177.300 -0.432 0.000 1.150 207 P CA 1.711 64.436 63.100 -0.624 0.000 0.843 207 P CB 0.052 31.423 31.700 -0.548 0.000 0.787 208 E N 0.070 120.029 120.200 -0.401 0.000 2.268 208 E HA -0.131 4.207 4.350 -0.019 0.000 0.195 208 E C 1.928 178.374 176.600 -0.257 0.000 0.995 208 E CA 1.025 57.274 56.400 -0.251 0.000 0.836 208 E CB -1.096 28.507 29.700 -0.162 0.000 0.763 208 E HN 0.295 nan 8.360 nan 0.000 0.491 209 I N 1.028 121.332 120.570 -0.443 0.000 2.233 209 I HA -0.199 3.959 4.170 -0.019 0.000 0.243 209 I C 2.665 178.583 176.117 -0.331 0.000 1.093 209 I CA 0.881 61.898 61.300 -0.473 0.000 1.380 209 I CB -0.256 37.341 38.000 -0.672 0.000 1.067 209 I HN -0.012 nan 8.210 nan 0.000 0.413 210 I N 0.668 120.999 120.570 -0.399 0.000 2.264 210 I HA -0.277 3.882 4.170 -0.019 0.000 0.248 210 I C 1.984 177.946 176.117 -0.258 0.000 1.111 210 I CA 1.492 62.541 61.300 -0.418 0.000 1.382 210 I CB -0.177 37.543 38.000 -0.468 0.000 1.060 210 I HN 0.208 nan 8.210 nan 0.000 0.418 211 L N 0.083 121.185 121.223 -0.202 0.000 2.612 211 L HA 0.091 4.420 4.340 -0.019 0.000 0.230 211 L C 0.745 177.579 176.870 -0.060 0.000 1.140 211 L CA -0.004 54.764 54.840 -0.121 0.000 0.896 211 L CB -0.235 41.756 42.059 -0.114 0.000 1.065 211 L HN 0.190 nan 8.230 nan 0.000 0.447 212 S N -0.795 114.878 115.700 -0.046 0.000 3.635 212 S HA -0.210 4.249 4.470 -0.019 0.000 0.328 212 S C 0.479 175.147 174.600 0.113 0.000 1.135 212 S CA 1.233 59.458 58.200 0.040 0.000 0.942 212 S CB -1.823 61.392 63.200 0.024 0.000 0.930 212 S HN 0.652 nan 8.310 nan 0.000 0.512 213 K N 0.931 121.384 120.400 0.088 0.000 2.090 213 K HA 0.757 5.065 4.320 -0.019 0.000 0.249 213 K C 0.650 177.316 176.600 0.111 0.000 0.995 213 K CA -0.076 56.275 56.287 0.107 0.000 0.914 213 K CB 0.195 32.712 32.500 0.027 0.000 1.057 213 K HN 0.834 nan 8.250 nan 0.000 0.462 214 G N 0.289 109.079 108.800 -0.015 0.000 2.491 214 G HA2 0.471 4.419 3.960 -0.019 0.000 0.238 214 G HA3 0.471 4.419 3.960 -0.019 0.000 0.238 214 G C -0.220 174.493 174.900 -0.312 0.000 1.277 214 G CA 0.499 45.239 45.100 -0.600 0.000 0.851 214 G HN 1.170 nan 8.290 nan 0.000 0.573 215 Y N 0.175 120.187 120.300 -0.481 0.000 2.677 215 Y HA 0.747 5.286 4.550 -0.019 0.000 0.334 215 Y C -0.333 175.377 175.900 -0.317 0.000 1.154 215 Y CA -1.513 56.398 58.100 -0.314 0.000 1.070 215 Y CB 1.411 39.721 38.460 -0.249 0.000 1.294 215 Y HN 0.664 nan 8.280 nan 0.000 0.475 216 N N -0.726 117.959 118.700 -0.025 0.000 3.439 216 N HA 0.313 5.042 4.740 -0.019 0.000 0.343 216 N C -0.420 175.052 175.510 -0.064 0.000 1.597 216 N CA -0.958 52.015 53.050 -0.128 0.000 0.733 216 N CB 0.717 39.114 38.487 -0.151 0.000 1.973 216 N HN 0.671 nan 8.380 nan 0.000 0.646 217 K N -0.530 119.748 120.400 -0.205 0.000 2.442 217 K HA 0.104 4.413 4.320 -0.019 0.000 0.198 217 K C 1.490 177.953 176.600 -0.228 0.000 1.042 217 K CA 0.981 57.028 56.287 -0.401 0.000 0.958 217 K CB -0.384 31.598 32.500 -0.863 0.000 0.766 217 K HN 0.553 nan 8.250 nan 0.000 0.474 218 A N 1.337 124.162 122.820 0.008 0.000 2.076 218 A HA -0.141 4.167 4.320 -0.019 0.000 0.220 218 A C 2.303 179.995 177.584 0.180 0.000 1.160 218 A CA 1.650 53.814 52.037 0.213 0.000 0.653 218 A CB -0.792 18.319 19.000 0.184 0.000 0.801 218 A HN 0.239 nan 8.150 nan 0.000 0.455 219 V N -2.262 117.677 119.914 0.041 0.000 2.594 219 V HA -0.195 3.914 4.120 -0.019 0.000 0.253 219 V C 1.646 177.776 176.094 0.061 0.000 1.069 219 V CA 2.316 64.624 62.300 0.012 0.000 1.082 219 V CB -0.751 30.966 31.823 -0.176 0.000 0.680 219 V HN 0.385 nan 8.190 nan 0.000 0.469 220 D N -0.111 120.204 120.400 -0.141 0.000 2.144 220 D HA -0.104 4.524 4.640 -0.019 0.000 0.200 220 D C 1.819 178.029 176.300 -0.149 0.000 0.978 220 D CA 1.657 55.427 54.000 -0.382 0.000 0.833 220 D CB -0.286 39.844 40.800 -1.116 0.000 0.961 220 D HN 0.731 nan 8.370 nan 0.000 0.470 221 W N 0.540 121.957 121.300 0.195 0.000 2.418 221 W HA -0.070 4.578 4.660 -0.019 0.000 0.292 221 W C 2.388 179.097 176.519 0.317 0.000 1.213 221 W CA -0.273 57.251 57.345 0.299 0.000 1.283 221 W CB -0.433 29.184 29.460 0.262 0.000 1.119 221 W HN 0.052 nan 8.180 nan 0.000 0.542 222 W N 1.586 123.090 121.300 0.340 0.000 2.333 222 W HA -0.285 4.365 4.660 -0.017 0.000 0.316 222 W C 2.079 178.760 176.519 0.270 0.000 1.215 222 W CA 2.697 60.190 57.345 0.247 0.000 1.278 222 W CB -0.960 28.585 29.460 0.141 0.000 1.154 222 W HN -0.080 nan 8.180 nan 0.000 0.486 223 A N 0.893 124.045 122.820 0.553 0.000 1.933 223 A HA -0.227 4.081 4.320 -0.019 0.000 0.218 223 A C 1.991 179.871 177.584 0.493 0.000 1.175 223 A CA 1.834 54.207 52.037 0.560 0.000 0.628 223 A CB -1.187 18.142 19.000 0.548 0.000 0.814 223 A HN 0.368 nan 8.150 nan 0.000 0.444 224 L N 0.175 121.693 121.223 0.491 0.000 2.083 224 L HA -0.043 4.285 4.340 -0.019 0.000 0.209 224 L C 2.358 179.411 176.870 0.305 0.000 1.083 224 L CA 2.288 57.407 54.840 0.464 0.000 0.752 224 L CB -1.053 41.374 42.059 0.614 0.000 0.899 224 L HN 0.294 nan 8.230 nan 0.000 0.433 225 G N -1.023 107.883 108.800 0.178 0.000 2.446 225 G HA2 -0.216 3.733 3.960 -0.019 0.000 0.217 225 G HA3 -0.216 3.733 3.960 -0.019 0.000 0.217 225 G C 1.512 176.396 174.900 -0.027 0.000 1.168 225 G CA 1.170 46.268 45.100 -0.004 0.000 0.771 225 G HN 0.344 nan 8.290 nan 0.000 0.551 226 V N 0.745 120.606 119.914 -0.088 0.000 2.295 226 V HA -0.152 3.956 4.120 -0.019 0.000 0.246 226 V C 2.688 178.820 176.094 0.064 0.000 1.049 226 V CA 1.682 63.890 62.300 -0.153 0.000 1.024 226 V CB -0.587 31.004 31.823 -0.388 0.000 0.648 226 V HN 0.342 nan 8.190 nan 0.000 0.447 227 L N -0.126 121.305 121.223 0.347 0.000 2.017 227 L HA -0.146 4.182 4.340 -0.019 0.000 0.208 227 L C 2.204 179.240 176.870 0.276 0.000 1.073 227 L CA 1.924 57.036 54.840 0.452 0.000 0.745 227 L CB -0.436 41.892 42.059 0.449 0.000 0.894 227 L HN 0.206 nan 8.230 nan 0.000 0.432 228 I N -1.833 118.862 120.570 0.207 0.000 2.179 228 I HA -0.343 3.816 4.170 -0.019 0.000 0.242 228 I C 2.365 178.507 176.117 0.041 0.000 1.088 228 I CA 1.578 62.936 61.300 0.096 0.000 1.357 228 I CB -0.499 37.472 38.000 -0.048 0.000 1.051 228 I HN 0.338 nan 8.210 nan 0.000 0.409 229 Y N 1.683 121.964 120.300 -0.033 0.000 2.097 229 Y HA -0.344 4.196 4.550 -0.018 0.000 0.282 229 Y C 2.616 178.539 175.900 0.039 0.000 1.152 229 Y CA 2.261 60.394 58.100 0.054 0.000 1.136 229 Y CB -0.389 38.076 38.460 0.008 0.000 0.975 229 Y HN 0.189 nan 8.280 nan 0.000 0.498 230 E N -0.461 119.923 120.200 0.306 0.000 2.077 230 E HA -0.242 4.096 4.350 -0.019 0.000 0.193 230 E C 2.215 178.813 176.600 -0.003 0.000 0.989 230 E CA 1.608 58.110 56.400 0.170 0.000 0.800 230 E CB -0.233 29.588 29.700 0.202 0.000 0.746 230 E HN 0.551 nan 8.360 nan 0.000 0.452 231 M N 0.021 119.633 119.600 0.020 0.000 2.108 231 M HA -0.166 4.302 4.480 -0.019 0.000 0.261 231 M C 2.387 178.614 176.300 -0.123 0.000 1.066 231 M CA 1.716 56.958 55.300 -0.097 0.000 1.107 231 M CB -0.122 32.590 32.600 0.186 0.000 1.356 231 M HN 0.234 nan 8.290 nan 0.000 0.406 232 A N -0.521 122.274 122.820 -0.042 0.000 1.975 232 A HA 0.215 4.523 4.320 -0.019 0.000 0.215 232 A C 2.200 179.879 177.584 0.158 0.000 1.170 232 A CA 1.369 53.396 52.037 -0.017 0.000 0.656 232 A CB -0.483 18.312 19.000 -0.342 0.000 0.821 232 A HN 0.472 nan 8.150 nan 0.000 0.449 233 A N -2.130 120.694 122.820 0.007 0.000 1.997 233 A HA 0.423 4.732 4.320 -0.019 0.000 0.212 233 A C 1.947 179.302 177.584 -0.383 0.000 1.178 233 A CA 1.383 53.248 52.037 -0.286 0.000 0.698 233 A CB -0.527 17.911 19.000 -0.936 0.000 0.842 233 A HN 1.754 nan 8.150 nan 0.000 0.458 234 G N -2.413 106.209 108.800 -0.297 0.000 2.175 234 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.244 234 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.244 234 G C 0.068 174.917 174.900 -0.086 0.000 0.982 234 G CA 0.668 45.643 45.100 -0.210 0.000 0.641 234 G HN 1.553 nan 8.290 nan 0.000 0.527 235 Y N -1.913 118.404 120.300 0.029 0.000 2.597 235 Y HA 0.806 5.345 4.550 -0.018 0.000 0.340 235 Y C -2.936 173.080 175.900 0.194 0.000 1.097 235 Y CA -3.247 54.868 58.100 0.025 0.000 1.037 235 Y CB 0.524 38.940 38.460 -0.073 0.000 1.305 235 Y HN 0.057 nan 8.280 nan 0.000 0.463 236 P HA 0.221 nan 4.420 nan 0.000 0.274 236 P C -2.191 175.108 177.300 -0.001 0.000 1.237 236 P CA -1.818 61.386 63.100 0.173 0.000 0.793 236 P CB 0.894 32.681 31.700 0.145 0.000 0.977 237 P HA -0.018 nan 4.420 nan 0.000 0.223 237 P C -0.402 176.191 177.300 -1.179 0.000 1.151 237 P CA 1.330 63.513 63.100 -1.529 0.000 0.787 237 P CB 0.049 30.478 31.700 -2.117 0.000 0.788 238 F N 1.052 120.897 119.950 -0.175 0.000 2.577 238 F HA 0.437 4.953 4.527 -0.019 0.000 0.344 238 F C -0.105 175.708 175.800 0.021 0.000 1.145 238 F CA -1.390 56.537 58.000 -0.122 0.000 0.996 238 F CB 1.069 40.036 39.000 -0.056 0.000 1.248 238 F HN -0.227 nan 8.300 nan 0.000 0.447 239 F N 1.158 121.155 119.950 0.079 0.000 2.599 239 F HA 1.020 5.535 4.527 -0.020 0.000 0.311 239 F C -0.814 174.997 175.800 0.020 0.000 1.076 239 F CA -1.538 56.493 58.000 0.052 0.000 0.937 239 F CB 1.500 40.524 39.000 0.040 0.000 1.282 239 F HN 0.626 nan 8.300 nan 0.000 0.460 240 A N 1.702 124.688 122.820 0.277 0.000 2.511 240 A HA 0.488 4.796 4.320 -0.019 0.000 0.293 240 A C -0.598 177.066 177.584 0.134 0.000 1.098 240 A CA -0.507 51.616 52.037 0.144 0.000 0.643 240 A CB 0.521 19.527 19.000 0.010 0.000 1.302 240 A HN 0.664 nan 8.150 nan 0.000 0.446 241 D N 0.185 120.629 120.400 0.073 0.000 2.194 241 D HA 0.079 4.707 4.640 -0.019 0.000 0.204 241 D C -0.020 176.290 176.300 0.017 0.000 0.964 241 D CA 1.404 55.434 54.000 0.049 0.000 0.846 241 D CB 0.299 41.119 40.800 0.033 0.000 0.962 241 D HN 0.365 nan 8.370 nan 0.000 0.490 242 Q N -0.774 119.017 119.800 -0.015 0.000 2.375 242 Q HA 0.268 4.596 4.340 -0.019 0.000 0.271 242 Q C -1.924 173.992 176.000 -0.139 0.000 1.074 242 Q CA -1.897 53.872 55.803 -0.056 0.000 0.808 242 Q CB 2.138 30.845 28.738 -0.051 0.000 1.327 242 Q HN -0.168 nan 8.270 nan 0.000 0.441 243 P HA -0.191 nan 4.420 nan 0.000 0.216 243 P C 1.377 178.183 177.300 -0.823 0.000 1.157 243 P CA 1.147 63.934 63.100 -0.521 0.000 0.880 243 P CB 0.234 31.690 31.700 -0.408 0.000 0.791 244 I N -0.587 119.726 120.570 -0.429 0.000 2.194 244 I HA -0.269 3.889 4.170 -0.019 0.000 0.246 244 I C 2.206 178.224 176.117 -0.166 0.000 1.093 244 I CA 1.847 63.015 61.300 -0.221 0.000 1.355 244 I CB -1.546 36.421 38.000 -0.055 0.000 1.046 244 I HN 0.169 nan 8.210 nan 0.000 0.413 245 Q N 0.037 119.747 119.800 -0.151 0.000 2.167 245 Q HA -0.110 4.218 4.340 -0.019 0.000 0.202 245 Q C 2.359 178.303 176.000 -0.094 0.000 0.970 245 Q CA 1.155 56.903 55.803 -0.091 0.000 0.855 245 Q CB -0.007 28.692 28.738 -0.065 0.000 0.911 245 Q HN 0.505 nan 8.270 nan 0.000 0.438 246 I N -0.343 120.132 120.570 -0.159 0.000 2.252 246 I HA -0.259 3.900 4.170 -0.019 0.000 0.245 246 I C 1.680 177.785 176.117 -0.021 0.000 1.102 246 I CA 0.974 62.223 61.300 -0.085 0.000 1.385 246 I CB -0.273 37.669 38.000 -0.096 0.000 1.064 246 I HN 0.180 nan 8.210 nan 0.000 0.414 247 Y N 1.392 121.659 120.300 -0.054 0.000 2.224 247 Y HA -0.229 4.309 4.550 -0.020 0.000 0.289 247 Y C 2.999 178.819 175.900 -0.133 0.000 1.146 247 Y CA 1.218 59.254 58.100 -0.107 0.000 1.182 247 Y CB -1.534 36.877 38.460 -0.082 0.000 0.983 247 Y HN 0.305 nan 8.280 nan 0.000 0.524 248 E N 1.086 121.316 120.200 0.051 0.000 2.110 248 E HA -0.204 4.135 4.350 -0.019 0.000 0.193 248 E C 1.988 178.557 176.600 -0.051 0.000 0.988 248 E CA 1.753 58.148 56.400 -0.009 0.000 0.804 248 E CB -0.706 28.986 29.700 -0.012 0.000 0.745 248 E HN 0.597 nan 8.360 nan 0.000 0.458 249 K N -0.562 119.804 120.400 -0.057 0.000 2.057 249 K HA 0.086 4.395 4.320 -0.019 0.000 0.206 249 K C 2.342 178.779 176.600 -0.272 0.000 1.050 249 K CA 1.234 57.488 56.287 -0.055 0.000 0.935 249 K CB -0.226 32.308 32.500 0.057 0.000 0.715 249 K HN 0.383 nan 8.250 nan 0.000 0.439 250 I N 0.699 120.975 120.570 -0.488 0.000 2.179 250 I HA -0.276 3.883 4.170 -0.019 0.000 0.242 250 I C 2.184 178.035 176.117 -0.444 0.000 1.088 250 I CA 1.106 61.898 61.300 -0.846 0.000 1.357 250 I CB -0.225 37.455 38.000 -0.533 0.000 1.051 250 I HN -0.071 nan 8.210 nan 0.000 0.409 251 V N 0.767 120.522 119.914 -0.264 0.000 2.515 251 V HA -0.239 3.869 4.120 -0.019 0.000 0.250 251 V C 2.637 178.664 176.094 -0.112 0.000 1.058 251 V CA 2.033 64.222 62.300 -0.185 0.000 1.064 251 V CB -0.657 31.085 31.823 -0.135 0.000 0.675 251 V HN 0.613 nan 8.190 nan 0.000 0.461 252 S N 0.446 116.093 115.700 -0.088 0.000 2.382 252 S HA -0.021 4.437 4.470 -0.019 0.000 0.228 252 S C 1.927 176.531 174.600 0.006 0.000 1.027 252 S CA 1.454 59.633 58.200 -0.033 0.000 0.991 252 S CB -0.370 62.819 63.200 -0.019 0.000 0.823 252 S HN 1.243 nan 8.310 nan 0.000 0.469 253 G N 0.422 109.230 108.800 0.014 0.000 2.179 253 G HA2 -0.162 3.786 3.960 -0.019 0.000 0.260 253 G HA3 -0.162 3.786 3.960 -0.019 0.000 0.260 253 G C 0.246 175.278 174.900 0.219 0.000 0.977 253 G CA 0.629 45.820 45.100 0.151 0.000 0.641 253 G HN 1.226 nan 8.290 nan 0.000 0.533 254 K N 0.300 120.789 120.400 0.148 0.000 2.412 254 K HA 0.672 4.980 4.320 -0.019 0.000 0.284 254 K C 0.143 176.769 176.600 0.043 0.000 1.046 254 K CA 0.551 56.880 56.287 0.071 0.000 0.999 254 K CB 1.185 33.698 32.500 0.021 0.000 0.941 254 K HN 1.118 nan 8.250 nan 0.000 0.474 255 V N 4.426 124.265 119.914 -0.125 0.000 2.540 255 V HA 0.572 4.680 4.120 -0.019 0.000 0.302 255 V C -0.439 175.319 176.094 -0.560 0.000 1.035 255 V CA -1.190 60.859 62.300 -0.419 0.000 0.873 255 V CB 1.733 33.221 31.823 -0.559 0.000 0.992 255 V HN 0.921 nan 8.190 nan 0.000 0.428 256 R N 3.101 123.287 120.500 -0.523 0.000 2.589 256 R HA 0.625 4.953 4.340 -0.019 0.000 0.293 256 R C -1.314 174.696 176.300 -0.482 0.000 0.963 256 R CA -0.496 55.349 56.100 -0.427 0.000 0.905 256 R CB 1.750 31.926 30.300 -0.207 0.000 1.144 256 R HN 0.491 nan 8.270 nan 0.000 0.459 257 F N 1.969 121.843 119.950 -0.128 0.000 2.450 257 F HA 0.437 4.954 4.527 -0.016 0.000 0.332 257 F C -1.447 174.025 175.800 -0.546 0.000 1.093 257 F CA -2.524 55.231 58.000 -0.408 0.000 1.003 257 F CB 0.538 39.346 39.000 -0.320 0.000 1.151 257 F HN 0.248 nan 8.300 nan 0.000 0.474 258 P HA 0.058 nan 4.420 nan 0.000 0.267 258 P C 0.436 177.447 177.300 -0.482 0.000 1.201 258 P CA 0.243 62.937 63.100 -0.677 0.000 0.775 258 P CB 0.582 31.556 31.700 -1.210 0.000 0.854 259 S N 0.625 116.185 115.700 -0.233 0.000 2.419 259 S HA -0.188 4.271 4.470 -0.019 0.000 0.233 259 S C 1.397 175.977 174.600 -0.034 0.000 1.016 259 S CA 1.578 59.727 58.200 -0.084 0.000 0.974 259 S CB -0.967 62.233 63.200 0.001 0.000 0.786 259 S HN 0.733 nan 8.310 nan 0.000 0.492 260 H N -1.102 117.994 119.070 0.044 0.000 2.548 260 H HA 0.316 4.860 4.556 -0.021 0.000 0.265 260 H C -0.035 175.411 175.328 0.196 0.000 0.969 260 H CA -0.411 55.696 56.048 0.098 0.000 1.155 260 H CB -0.469 29.344 29.762 0.086 0.000 1.394 260 H HN 0.127 nan 8.280 nan 0.000 0.570 261 F N 3.222 122.982 119.950 -0.316 0.000 2.578 261 F HA 0.090 4.607 4.527 -0.018 0.000 0.376 261 F C 1.029 176.740 175.800 -0.147 0.000 1.085 261 F CA -0.709 57.146 58.000 -0.241 0.000 1.260 261 F CB 0.283 39.057 39.000 -0.377 0.000 1.095 261 F HN 0.301 nan 8.300 nan 0.000 0.573 262 S N 1.609 117.313 115.700 0.007 0.000 2.584 262 S HA 0.066 4.524 4.470 -0.019 0.000 0.270 262 S C 1.221 175.784 174.600 -0.061 0.000 1.346 262 S CA -0.308 57.892 58.200 0.002 0.000 1.018 262 S CB 0.910 64.141 63.200 0.052 0.000 0.899 262 S HN 0.562 nan 8.310 nan 0.000 0.542 263 S N 1.336 117.017 115.700 -0.033 0.000 2.383 263 S HA -0.124 4.334 4.470 -0.019 0.000 0.229 263 S C 1.346 175.910 174.600 -0.060 0.000 1.030 263 S CA 1.449 59.616 58.200 -0.055 0.000 1.002 263 S CB -0.617 62.571 63.200 -0.020 0.000 0.829 263 S HN 0.797 nan 8.310 nan 0.000 0.467 264 D N 1.205 121.613 120.400 0.013 0.000 2.097 264 D HA -0.060 4.568 4.640 -0.019 0.000 0.195 264 D C 1.913 178.191 176.300 -0.038 0.000 0.989 264 D CA 0.613 54.681 54.000 0.113 0.000 0.827 264 D CB -0.483 40.469 40.800 0.254 0.000 0.966 264 D HN 0.218 nan 8.370 nan 0.000 0.456 265 L N 1.409 122.449 121.223 -0.305 0.000 2.017 265 L HA -0.145 4.184 4.340 -0.019 0.000 0.208 265 L C 1.890 178.331 176.870 -0.715 0.000 1.073 265 L CA 1.798 56.096 54.840 -0.904 0.000 0.745 265 L CB -0.404 41.036 42.059 -1.031 0.000 0.894 265 L HN -0.125 nan 8.230 nan 0.000 0.432 266 K N -0.603 119.439 120.400 -0.597 0.000 2.063 266 K HA -0.240 4.068 4.320 -0.019 0.000 0.208 266 K C 1.879 178.168 176.600 -0.519 0.000 1.048 266 K CA 1.809 57.584 56.287 -0.852 0.000 0.928 266 K CB -0.331 31.695 32.500 -0.790 0.000 0.713 266 K HN 0.473 nan 8.250 nan 0.000 0.442 267 D N 1.003 121.237 120.400 -0.277 0.000 2.097 267 D HA -0.146 4.482 4.640 -0.019 0.000 0.195 267 D C 1.887 178.048 176.300 -0.232 0.000 0.989 267 D CA 0.676 54.603 54.000 -0.122 0.000 0.827 267 D CB 0.069 40.914 40.800 0.076 0.000 0.966 267 D HN 0.024 nan 8.370 nan 0.000 0.456 268 L N 0.247 121.218 121.223 -0.420 0.000 2.012 268 L HA -0.178 4.151 4.340 -0.019 0.000 0.210 268 L C 2.265 178.858 176.870 -0.463 0.000 1.073 268 L CA 1.282 55.676 54.840 -0.742 0.000 0.748 268 L CB -0.340 41.222 42.059 -0.828 0.000 0.891 268 L HN 0.276 nan 8.230 nan 0.000 0.431 269 L N -0.806 120.191 121.223 -0.377 0.000 2.141 269 L HA -0.196 4.132 4.340 -0.019 0.000 0.209 269 L C 2.737 179.574 176.870 -0.056 0.000 1.094 269 L CA 0.911 55.652 54.840 -0.166 0.000 0.763 269 L CB -0.486 41.579 42.059 0.009 0.000 0.908 269 L HN 0.253 nan 8.230 nan 0.000 0.437 270 R N 0.176 120.649 120.500 -0.045 0.000 2.152 270 R HA -0.145 4.183 4.340 -0.019 0.000 0.232 270 R C 1.716 177.955 176.300 -0.102 0.000 1.117 270 R CA 1.600 57.706 56.100 0.010 0.000 0.981 270 R CB -0.340 29.974 30.300 0.024 0.000 0.870 270 R HN 0.494 nan 8.270 nan 0.000 0.451 271 N N -0.571 117.960 118.700 -0.282 0.000 2.395 271 N HA -0.040 4.688 4.740 -0.019 0.000 0.175 271 N C 1.077 176.457 175.510 -0.217 0.000 1.029 271 N CA 0.230 53.014 53.050 -0.444 0.000 0.897 271 N CB 0.230 37.934 38.487 -1.305 0.000 0.991 271 N HN -0.019 nan 8.380 nan 0.000 0.441 272 L N 0.350 121.483 121.223 -0.150 0.000 2.102 272 L HA 0.167 4.495 4.340 -0.019 0.000 0.202 272 L C 0.719 177.556 176.870 -0.054 0.000 1.076 272 L CA 1.176 56.020 54.840 0.005 0.000 0.761 272 L CB -0.512 41.554 42.059 0.013 0.000 0.921 272 L HN 0.180 nan 8.230 nan 0.000 0.444 273 L N 0.638 121.725 121.223 -0.227 0.000 2.873 273 L HA 0.136 4.464 4.340 -0.019 0.000 0.236 273 L C 0.023 176.879 176.870 -0.024 0.000 1.375 273 L CA -0.210 54.297 54.840 -0.555 0.000 1.239 273 L CB -0.462 41.282 42.059 -0.526 0.000 1.603 273 L HN 0.190 nan 8.230 nan 0.000 0.430 274 Q N -0.127 119.813 119.800 0.233 0.000 2.347 274 Q HA 0.200 4.529 4.340 -0.019 0.000 0.262 274 Q C 0.512 176.762 176.000 0.416 0.000 0.980 274 Q CA -0.192 55.778 55.803 0.279 0.000 0.867 274 Q CB 1.851 30.691 28.738 0.171 0.000 1.242 274 Q HN 0.168 nan 8.270 nan 0.000 0.453 275 V N 2.510 122.625 119.914 0.336 0.000 2.407 275 V HA -0.121 3.987 4.120 -0.019 0.000 0.248 275 V C 0.698 176.851 176.094 0.099 0.000 1.055 275 V CA 1.659 64.061 62.300 0.170 0.000 1.049 275 V CB -0.401 31.470 31.823 0.080 0.000 0.662 275 V HN 0.794 nan 8.190 nan 0.000 0.455 276 D N 0.285 120.751 120.400 0.110 0.000 2.346 276 D HA 0.073 4.701 4.640 -0.019 0.000 0.260 276 D C 0.738 177.098 176.300 0.099 0.000 1.252 276 D CA -0.059 53.990 54.000 0.082 0.000 0.895 276 D CB 1.384 42.229 40.800 0.076 0.000 1.097 276 D HN -0.005 nan 8.370 nan 0.000 0.489 277 L N 3.352 124.621 121.223 0.076 0.000 2.191 277 L HA -0.130 4.198 4.340 -0.019 0.000 0.212 277 L C 2.650 179.571 176.870 0.085 0.000 1.103 277 L CA 1.521 56.412 54.840 0.085 0.000 0.769 277 L CB -1.000 41.090 42.059 0.052 0.000 0.908 277 L HN 0.591 nan 8.230 nan 0.000 0.438 278 T N -4.289 110.307 114.554 0.069 0.000 3.072 278 T HA -0.107 4.232 4.350 -0.019 0.000 0.266 278 T C 1.557 176.309 174.700 0.087 0.000 1.127 278 T CA 0.886 63.025 62.100 0.064 0.000 1.107 278 T CB -0.130 68.767 68.868 0.048 0.000 0.910 278 T HN 0.333 nan 8.240 nan 0.000 0.513 279 K N -0.105 120.362 120.400 0.112 0.000 2.402 279 K HA 0.244 4.553 4.320 -0.019 0.000 0.203 279 K C 0.860 177.583 176.600 0.205 0.000 1.077 279 K CA -0.424 55.950 56.287 0.144 0.000 1.051 279 K CB 0.736 33.306 32.500 0.116 0.000 0.907 279 K HN 0.195 nan 8.250 nan 0.000 0.554 280 R N 1.524 122.144 120.500 0.200 0.000 2.347 280 R HA 0.083 4.412 4.340 -0.019 0.000 0.304 280 R C -0.662 175.822 176.300 0.307 0.000 1.072 280 R CA -0.374 55.876 56.100 0.249 0.000 0.980 280 R CB 0.238 30.696 30.300 0.263 0.000 0.986 280 R HN -0.226 nan 8.270 nan 0.000 0.448 281 F N 2.797 122.758 119.950 0.019 0.000 2.602 281 F HA 0.120 4.634 4.527 -0.022 0.000 0.367 281 F C 1.752 177.399 175.800 -0.255 0.000 1.126 281 F CA 1.477 59.424 58.000 -0.088 0.000 1.321 281 F CB 0.921 39.876 39.000 -0.076 0.000 1.094 281 F HN 0.888 nan 8.300 nan 0.000 0.594 282 G N 2.655 111.216 108.800 -0.399 0.000 2.258 282 G HA2 -0.360 3.588 3.960 -0.019 0.000 0.233 282 G HA3 -0.360 3.588 3.960 -0.019 0.000 0.233 282 G C 0.974 175.715 174.900 -0.265 0.000 1.006 282 G CA 0.407 44.980 45.100 -0.877 0.000 0.620 282 G HN 0.636 nan 8.290 nan 0.000 0.511 283 N N 0.061 118.729 118.700 -0.054 0.000 2.184 283 N HA 0.388 5.116 4.740 -0.019 0.000 0.206 283 N C 0.946 176.462 175.510 0.009 0.000 1.151 283 N CA -0.017 53.063 53.050 0.051 0.000 0.878 283 N CB 0.081 38.643 38.487 0.125 0.000 1.014 283 N HN 0.541 nan 8.380 nan 0.000 0.512 284 L N -0.456 120.740 121.223 -0.045 0.000 2.569 284 L HA 0.424 4.753 4.340 -0.019 0.000 0.247 284 L C 2.082 178.912 176.870 -0.068 0.000 1.135 284 L CA -0.459 54.353 54.840 -0.047 0.000 0.812 284 L CB 0.106 42.123 42.059 -0.070 0.000 1.431 284 L HN -0.084 nan 8.230 nan 0.000 0.499 285 K N 0.171 120.537 120.400 -0.057 0.000 2.074 285 K HA -0.200 4.108 4.320 -0.019 0.000 0.209 285 K C 1.422 177.976 176.600 -0.076 0.000 1.048 285 K CA 2.417 58.672 56.287 -0.053 0.000 0.926 285 K CB -1.075 31.401 32.500 -0.041 0.000 0.713 285 K HN 0.690 nan 8.250 nan 0.000 0.444 286 N N -0.696 117.935 118.700 -0.114 0.000 2.461 286 N HA 0.238 4.967 4.740 -0.019 0.000 0.188 286 N C 1.202 176.611 175.510 -0.168 0.000 1.134 286 N CA 0.832 53.800 53.050 -0.137 0.000 0.878 286 N CB 0.411 38.801 38.487 -0.161 0.000 0.972 286 N HN 0.774 nan 8.380 nan 0.000 0.456 287 G N 0.436 109.135 108.800 -0.169 0.000 2.611 287 G HA2 -0.379 3.569 3.960 -0.019 0.000 0.301 287 G HA3 -0.379 3.569 3.960 -0.019 0.000 0.301 287 G C 0.974 175.696 174.900 -0.297 0.000 1.233 287 G CA 0.316 45.314 45.100 -0.171 0.000 0.993 287 G HN 0.237 nan 8.290 nan 0.000 0.553 288 V N 1.821 121.581 119.914 -0.257 0.000 2.720 288 V HA -0.104 4.005 4.120 -0.019 0.000 0.256 288 V C 2.535 178.404 176.094 -0.375 0.000 1.082 288 V CA 2.734 64.805 62.300 -0.382 0.000 1.101 288 V CB -0.666 31.047 31.823 -0.183 0.000 0.693 288 V HN 0.622 nan 8.190 nan 0.000 0.479 289 N N 0.502 119.024 118.700 -0.297 0.000 2.309 289 N HA -0.131 4.598 4.740 -0.019 0.000 0.182 289 N C 1.409 176.762 175.510 -0.262 0.000 1.018 289 N CA 1.482 54.370 53.050 -0.271 0.000 0.876 289 N CB -0.364 38.005 38.487 -0.196 0.000 0.972 289 N HN 0.538 nan 8.380 nan 0.000 0.434 290 D N 0.843 121.020 120.400 -0.370 0.000 2.144 290 D HA -0.053 4.575 4.640 -0.019 0.000 0.199 290 D C 2.033 178.158 176.300 -0.292 0.000 0.984 290 D CA 0.574 54.251 54.000 -0.538 0.000 0.834 290 D CB 0.021 40.148 40.800 -1.122 0.000 0.955 290 D HN 0.338 nan 8.370 nan 0.000 0.465 291 I N 0.615 121.057 120.570 -0.213 0.000 2.235 291 I HA -0.166 3.992 4.170 -0.019 0.000 0.241 291 I C 2.278 178.474 176.117 0.133 0.000 1.085 291 I CA 0.770 62.123 61.300 0.089 0.000 1.378 291 I CB -0.066 37.880 38.000 -0.090 0.000 1.076 291 I HN -0.155 nan 8.210 nan 0.000 0.415 292 K N 0.772 121.041 120.400 -0.219 0.000 2.152 292 K HA -0.128 4.180 4.320 -0.019 0.000 0.206 292 K C 1.201 177.891 176.600 0.150 0.000 1.048 292 K CA 1.191 57.262 56.287 -0.360 0.000 0.933 292 K CB -0.177 31.769 32.500 -0.922 0.000 0.721 292 K HN 0.284 nan 8.250 nan 0.000 0.447 293 N N 0.126 118.895 118.700 0.116 0.000 2.270 293 N HA -0.063 4.665 4.740 -0.019 0.000 0.198 293 N C -0.018 175.653 175.510 0.267 0.000 1.117 293 N CA 0.184 53.338 53.050 0.174 0.000 0.845 293 N CB 0.021 38.539 38.487 0.052 0.000 0.980 293 N HN 0.242 nan 8.380 nan 0.000 0.486 294 H N 1.690 120.961 119.070 0.336 0.000 2.707 294 H HA 0.074 4.618 4.556 -0.019 0.000 0.359 294 H C 0.845 176.377 175.328 0.340 0.000 1.113 294 H CA 0.638 56.912 56.048 0.375 0.000 1.422 294 H CB 1.174 31.238 29.762 0.503 0.000 1.443 294 H HN -0.061 nan 8.280 nan 0.000 0.591 295 K N 2.871 123.157 120.400 -0.189 0.000 2.160 295 K HA -0.221 4.087 4.320 -0.019 0.000 0.206 295 K C 1.889 178.607 176.600 0.197 0.000 1.047 295 K CA 1.624 57.905 56.287 -0.009 0.000 0.930 295 K CB -0.104 32.318 32.500 -0.130 0.000 0.720 295 K HN 0.608 nan 8.250 nan 0.000 0.450 296 W N 0.355 121.793 121.300 0.229 0.000 2.374 296 W HA -0.126 4.526 4.660 -0.013 0.000 0.288 296 W C 0.865 177.291 176.519 -0.154 0.000 1.218 296 W CA 1.160 58.495 57.345 -0.017 0.000 1.245 296 W CB -0.044 29.319 29.460 -0.162 0.000 1.126 296 W HN -0.070 nan 8.180 nan 0.000 0.545 297 F N 0.001 120.100 119.950 0.249 0.000 2.660 297 F HA 0.288 4.802 4.527 -0.021 0.000 0.302 297 F C 2.066 177.882 175.800 0.027 0.000 1.103 297 F CA 0.407 58.452 58.000 0.075 0.000 1.340 297 F CB -1.007 38.233 39.000 0.400 0.000 1.048 297 F HN -0.078 nan 8.300 nan 0.000 0.551 298 A N 0.053 122.960 122.820 0.145 0.000 1.978 298 A HA -0.238 4.070 4.320 -0.019 0.000 0.220 298 A C 2.311 179.906 177.584 0.018 0.000 1.170 298 A CA 2.371 54.464 52.037 0.093 0.000 0.636 298 A CB -1.179 17.847 19.000 0.043 0.000 0.810 298 A HN 0.385 nan 8.150 nan 0.000 0.448 299 T N -3.579 110.935 114.554 -0.066 0.000 3.129 299 T HA 0.109 4.447 4.350 -0.019 0.000 0.251 299 T C 0.590 175.204 174.700 -0.144 0.000 1.117 299 T CA 0.774 62.811 62.100 -0.106 0.000 1.034 299 T CB -0.536 68.241 68.868 -0.151 0.000 0.968 299 T HN 0.199 nan 8.240 nan 0.000 0.526 300 T N 3.577 118.021 114.554 -0.185 0.000 2.761 300 T HA 0.205 4.543 4.350 -0.019 0.000 0.296 300 T C -0.437 174.010 174.700 -0.421 0.000 0.934 300 T CA -0.420 61.441 62.100 -0.399 0.000 1.091 300 T CB 0.860 69.302 68.868 -0.710 0.000 0.896 300 T HN 0.214 nan 8.240 nan 0.000 0.515 301 D N 2.542 122.771 120.400 -0.285 0.000 2.441 301 D HA 0.113 4.741 4.640 -0.019 0.000 0.221 301 D C 0.280 176.507 176.300 -0.121 0.000 1.156 301 D CA -0.663 53.261 54.000 -0.127 0.000 0.896 301 D CB 0.343 41.118 40.800 -0.042 0.000 1.028 301 D HN 0.599 nan 8.370 nan 0.000 0.509 302 W N 3.379 124.703 121.300 0.039 0.000 2.363 302 W HA -0.127 4.523 4.660 -0.017 0.000 0.296 302 W C 2.099 178.663 176.519 0.076 0.000 1.212 302 W CA -0.106 57.264 57.345 0.041 0.000 1.260 302 W CB -0.033 29.429 29.460 0.004 0.000 1.131 302 W HN 0.437 nan 8.180 nan 0.000 0.530 303 I N 0.257 120.981 120.570 0.257 0.000 2.252 303 I HA -0.205 3.953 4.170 -0.019 0.000 0.245 303 I C 2.472 178.696 176.117 0.178 0.000 1.102 303 I CA 1.612 63.022 61.300 0.184 0.000 1.385 303 I CB -1.937 36.128 38.000 0.108 0.000 1.064 303 I HN -0.022 nan 8.210 nan 0.000 0.414 304 A N 1.198 124.092 122.820 0.123 0.000 1.933 304 A HA -0.160 4.149 4.320 -0.019 0.000 0.218 304 A C 2.264 179.934 177.584 0.143 0.000 1.175 304 A CA 1.178 53.274 52.037 0.098 0.000 0.628 304 A CB -0.521 18.515 19.000 0.060 0.000 0.814 304 A HN 0.254 nan 8.150 nan 0.000 0.444 305 I N -1.534 119.136 120.570 0.167 0.000 2.142 305 I HA -0.242 3.917 4.170 -0.019 0.000 0.240 305 I C 2.428 178.764 176.117 0.366 0.000 1.078 305 I CA 1.809 63.257 61.300 0.247 0.000 1.343 305 I CB -1.457 36.606 38.000 0.104 0.000 1.046 305 I HN 0.605 nan 8.210 nan 0.000 0.405 306 Y N 2.125 122.553 120.300 0.213 0.000 2.165 306 Y HA -0.281 4.256 4.550 -0.021 0.000 0.286 306 Y C 2.568 178.389 175.900 -0.132 0.000 1.155 306 Y CA 1.818 59.954 58.100 0.060 0.000 1.164 306 Y CB -0.227 38.203 38.460 -0.051 0.000 0.978 306 Y HN 0.258 nan 8.280 nan 0.000 0.513 307 Q N 0.271 119.987 119.800 -0.140 0.000 2.482 307 Q HA 0.010 4.338 4.340 -0.019 0.000 0.209 307 Q C 0.032 175.878 176.000 -0.257 0.000 0.961 307 Q CA 0.536 56.185 55.803 -0.257 0.000 0.945 307 Q CB 0.090 28.794 28.738 -0.057 0.000 1.012 307 Q HN 0.450 nan 8.270 nan 0.000 0.515 308 R N -0.365 120.011 120.500 -0.206 0.000 3.531 308 R HA -0.214 4.114 4.340 -0.019 0.000 0.280 308 R C 0.283 176.527 176.300 -0.092 0.000 1.130 308 R CA 0.689 56.573 56.100 -0.360 0.000 0.757 308 R CB -1.426 28.433 30.300 -0.734 0.000 1.218 308 R HN 0.194 nan 8.270 nan 0.000 0.454 309 K N -0.027 120.404 120.400 0.051 0.000 2.361 309 K HA 0.133 4.442 4.320 -0.019 0.000 0.194 309 K C 0.484 177.157 176.600 0.123 0.000 1.032 309 K CA 0.234 56.558 56.287 0.061 0.000 1.048 309 K CB 0.808 33.323 32.500 0.025 0.000 0.842 309 K HN -0.041 nan 8.250 nan 0.000 0.526 310 V N 2.578 122.636 119.914 0.240 0.000 2.614 310 V HA 0.009 4.118 4.120 -0.019 0.000 0.291 310 V C 0.352 176.530 176.094 0.140 0.000 1.049 310 V CA -0.456 61.955 62.300 0.186 0.000 1.038 310 V CB 1.145 33.116 31.823 0.246 0.000 0.980 310 V HN 0.217 nan 8.190 nan 0.000 0.481 311 E N 3.417 123.588 120.200 -0.049 0.000 2.351 311 E HA 0.368 4.707 4.350 -0.019 0.000 0.266 311 E C 0.196 176.521 176.600 -0.457 0.000 1.031 311 E CA -0.439 55.863 56.400 -0.164 0.000 0.911 311 E CB 0.744 30.343 29.700 -0.168 0.000 0.986 311 E HN 0.866 nan 8.360 nan 0.000 0.446 312 A N 6.170 128.670 122.820 -0.533 0.000 2.477 312 A HA 0.177 4.486 4.320 -0.019 0.000 0.246 312 A C -1.432 175.664 177.584 -0.814 0.000 1.078 312 A CA -1.077 50.340 52.037 -1.033 0.000 0.770 312 A CB 0.212 18.865 19.000 -0.578 0.000 1.011 312 A HN 0.717 nan 8.150 nan 0.000 0.494 313 P HA 0.026 nan 4.420 nan 0.000 0.229 313 P C -0.168 176.793 177.300 -0.565 0.000 1.160 313 P CA 1.006 63.659 63.100 -0.744 0.000 0.777 313 P CB 0.034 31.184 31.700 -0.917 0.000 0.814 314 F N 0.161 119.689 119.950 -0.703 0.000 2.604 314 F HA 0.525 5.039 4.527 -0.021 0.000 0.316 314 F C -1.710 173.916 175.800 -0.291 0.000 1.136 314 F CA -1.148 56.569 58.000 -0.471 0.000 0.989 314 F CB 1.469 40.154 39.000 -0.525 0.000 1.258 314 F HN -0.392 nan 8.300 nan 0.000 0.451 315 I N 7.137 127.134 120.570 -0.953 0.000 2.439 315 I HA 0.359 4.517 4.170 -0.019 0.000 0.285 315 I C -2.270 173.240 176.117 -1.013 0.000 1.021 315 I CA -2.010 58.818 61.300 -0.787 0.000 1.091 315 I CB 1.875 39.643 38.000 -0.387 0.000 1.242 315 I HN 0.438 nan 8.210 nan 0.000 0.439 316 P HA 0.125 nan 4.420 nan 0.000 0.268 316 P C -0.166 177.000 177.300 -0.224 0.000 1.208 316 P CA -0.261 62.533 63.100 -0.510 0.000 0.777 316 P CB 0.401 31.989 31.700 -0.188 0.000 0.875 317 K N 0.069 120.424 120.400 -0.074 0.000 2.368 317 K HA 0.542 4.850 4.320 -0.019 0.000 0.282 317 K C -0.260 176.343 176.600 0.005 0.000 1.035 317 K CA 0.015 56.287 56.287 -0.025 0.000 0.973 317 K CB -0.710 31.805 32.500 0.024 0.000 0.957 317 K HN 0.518 nan 8.250 nan 0.000 0.474 318 F N 1.245 121.193 119.950 -0.004 0.000 2.460 318 F HA 0.628 5.144 4.527 -0.019 0.000 0.341 318 F C 1.121 176.935 175.800 0.024 0.000 1.130 318 F CA -0.594 57.417 58.000 0.017 0.000 0.962 318 F CB 0.588 39.588 39.000 -0.001 0.000 1.171 318 F HN 0.951 nan 8.300 nan 0.000 0.436 319 K N 1.509 121.934 120.400 0.042 0.000 2.098 319 K HA 0.627 4.936 4.320 -0.019 0.000 0.203 319 K C 1.297 177.916 176.600 0.032 0.000 1.051 319 K CA 1.229 57.539 56.287 0.037 0.000 0.957 319 K CB -0.286 32.243 32.500 0.048 0.000 0.738 319 K HN 2.576 nan 8.250 nan 0.000 0.447 320 G N -1.077 107.744 108.800 0.036 0.000 2.342 320 G HA2 0.446 4.394 3.960 -0.019 0.000 0.297 320 G HA3 0.446 4.394 3.960 -0.019 0.000 0.297 320 G C -3.144 171.769 174.900 0.022 0.000 1.313 320 G CA -0.377 44.741 45.100 0.030 0.000 0.830 320 G HN 0.101 nan 8.290 nan 0.000 0.506 321 P HA 0.386 nan 4.420 nan 0.000 0.267 321 P C 0.943 178.106 177.300 -0.228 0.000 1.205 321 P CA 1.727 64.811 63.100 -0.028 0.000 0.765 321 P CB 0.953 32.707 31.700 0.091 0.000 0.828 322 G N 2.043 110.524 108.800 -0.533 0.000 2.179 322 G HA2 -0.250 3.699 3.960 -0.019 0.000 0.260 322 G HA3 -0.250 3.699 3.960 -0.019 0.000 0.260 322 G C 0.119 174.919 174.900 -0.166 0.000 0.977 322 G CA 0.084 44.772 45.100 -0.685 0.000 0.641 322 G HN 0.693 nan 8.290 nan 0.000 0.533 323 D N 0.826 121.228 120.400 0.003 0.000 2.417 323 D HA 0.459 5.087 4.640 -0.019 0.000 0.250 323 D C 1.540 177.973 176.300 0.223 0.000 1.166 323 D CA 0.974 55.032 54.000 0.098 0.000 0.881 323 D CB 0.729 41.591 40.800 0.103 0.000 1.164 323 D HN 0.383 nan 8.370 nan 0.000 0.467 324 T N -0.293 114.387 114.554 0.210 0.000 3.228 324 T HA 0.152 4.490 4.350 -0.019 0.000 0.278 324 T C 1.330 176.251 174.700 0.367 0.000 1.014 324 T CA -0.401 61.907 62.100 0.346 0.000 0.904 324 T CB -0.105 68.874 68.868 0.186 0.000 1.110 324 T HN 0.152 nan 8.240 nan 0.000 0.541 325 S N 2.596 118.448 115.700 0.253 0.000 2.419 325 S HA -0.066 4.393 4.470 -0.019 0.000 0.235 325 S C 1.771 176.473 174.600 0.170 0.000 1.019 325 S CA 0.813 59.122 58.200 0.182 0.000 0.982 325 S CB -0.300 62.978 63.200 0.131 0.000 0.789 325 S HN 0.602 nan 8.310 nan 0.000 0.490 326 N N 0.234 119.048 118.700 0.190 0.000 2.398 326 N HA 0.174 4.902 4.740 -0.019 0.000 0.188 326 N C -0.635 174.726 175.510 -0.248 0.000 1.122 326 N CA 0.358 53.399 53.050 -0.015 0.000 0.866 326 N CB 0.123 38.588 38.487 -0.037 0.000 0.970 326 N HN 0.324 nan 8.380 nan 0.000 0.462 327 F N 0.461 120.496 119.950 0.140 0.000 2.522 327 F HA 0.287 4.803 4.527 -0.019 0.000 0.324 327 F C 0.684 176.565 175.800 0.136 0.000 1.077 327 F CA -1.231 56.871 58.000 0.170 0.000 0.944 327 F CB 1.153 40.290 39.000 0.230 0.000 1.175 327 F HN -0.262 nan 8.300 nan 0.000 0.468 328 D N 1.190 121.769 120.400 0.298 0.000 2.368 328 D HA 0.069 4.698 4.640 -0.019 0.000 0.240 328 D C -0.541 175.796 176.300 0.061 0.000 1.169 328 D CA 0.204 54.249 54.000 0.075 0.000 0.906 328 D CB 0.564 41.286 40.800 -0.131 0.000 1.187 328 D HN 0.343 nan 8.370 nan 0.000 0.435 329 D N 0.263 120.613 120.400 -0.083 0.000 2.255 329 D HA 0.248 4.877 4.640 -0.019 0.000 0.249 329 D C -0.402 175.743 176.300 -0.258 0.000 1.078 329 D CA 0.134 54.115 54.000 -0.031 0.000 0.896 329 D CB 0.587 41.384 40.800 -0.005 0.000 1.194 329 D HN 0.231 nan 8.370 nan 0.000 0.429 330 Y N -0.508 119.823 120.300 0.051 0.000 2.536 330 Y HA 0.399 4.937 4.550 -0.020 0.000 0.347 330 Y C 0.971 176.888 175.900 0.027 0.000 1.000 330 Y CA -0.997 57.125 58.100 0.037 0.000 1.051 330 Y CB 0.883 39.363 38.460 0.034 0.000 1.259 330 Y HN 0.343 nan 8.280 nan 0.000 0.468 331 E N 1.857 122.159 120.200 0.170 0.000 2.376 331 E HA 0.213 4.551 4.350 -0.019 0.000 0.266 331 E C -0.497 176.165 176.600 0.103 0.000 1.009 331 E CA -0.499 55.963 56.400 0.104 0.000 0.902 331 E CB 0.183 29.928 29.700 0.075 0.000 0.972 331 E HN 0.463 nan 8.360 nan 0.000 0.439 332 E N 0.697 120.941 120.200 0.074 0.000 2.283 332 E HA 0.581 4.920 4.350 -0.019 0.000 0.271 332 E C 0.055 176.680 176.600 0.041 0.000 1.031 332 E CA 0.104 56.538 56.400 0.056 0.000 0.868 332 E CB 1.469 31.198 29.700 0.049 0.000 1.094 332 E HN 0.809 nan 8.360 nan 0.000 0.401 333 E N 0.001 120.220 120.200 0.032 0.000 2.340 333 E HA 0.521 4.859 4.350 -0.019 0.000 0.273 333 E C -0.221 176.393 176.600 0.024 0.000 0.891 333 E CA -0.524 55.891 56.400 0.025 0.000 0.757 333 E CB 0.630 30.341 29.700 0.019 0.000 1.231 333 E HN 0.547 nan 8.360 nan 0.000 0.439 334 E N 1.651 121.866 120.200 0.024 0.000 2.415 334 E HA 0.407 4.745 4.350 -0.019 0.000 0.263 334 E C 0.133 176.750 176.600 0.028 0.000 0.995 334 E CA -0.387 56.029 56.400 0.026 0.000 0.915 334 E CB 0.065 29.780 29.700 0.024 0.000 0.951 334 E HN 0.516 nan 8.360 nan 0.000 0.449 335 I N 2.302 122.896 120.570 0.040 0.000 2.363 335 I HA 0.372 4.531 4.170 -0.019 0.000 0.292 335 I C 1.189 177.338 176.117 0.054 0.000 1.075 335 I CA -0.242 61.089 61.300 0.053 0.000 1.333 335 I CB -0.285 37.769 38.000 0.091 0.000 1.415 335 I HN 0.788 nan 8.210 nan 0.000 0.502 336 R N 5.642 126.166 120.500 0.039 0.000 2.368 336 R HA 0.766 5.094 4.340 -0.019 0.000 0.302 336 R C -0.687 175.640 176.300 0.046 0.000 1.002 336 R CA -0.481 55.641 56.100 0.036 0.000 0.929 336 R CB 1.158 31.471 30.300 0.022 0.000 1.073 336 R HN 0.475 nan 8.270 nan 0.000 0.464 340 N N 3.580 122.294 118.700 0.024 0.000 2.400 340 N HA 0.284 5.013 4.740 -0.019 0.000 0.288 340 N C -0.856 174.672 175.510 0.029 0.000 1.024 340 N CA -0.286 52.779 53.050 0.024 0.000 0.894 340 N CB 2.295 40.794 38.487 0.021 0.000 1.173 340 N HN 0.315 nan 8.380 nan 0.000 0.487 341 E N 1.861 122.081 120.200 0.033 0.000 2.366 341 E HA -0.007 4.332 4.350 -0.019 0.000 0.266 341 E C -0.644 175.980 176.600 0.041 0.000 1.015 341 E CA -0.085 56.340 56.400 0.041 0.000 0.906 341 E CB 0.461 30.189 29.700 0.046 0.000 0.979 341 E HN 0.137 nan 8.360 nan 0.000 0.443 342 K N 3.122 123.548 120.400 0.045 0.000 2.159 342 K HA 0.226 4.535 4.320 -0.019 0.000 0.266 342 K C -0.180 176.477 176.600 0.094 0.000 0.975 342 K CA -0.634 55.685 56.287 0.053 0.000 0.865 342 K CB 1.289 33.811 32.500 0.037 0.000 1.087 342 K HN 0.745 nan 8.250 nan 0.000 0.446 343 C N 1.975 121.335 119.300 0.101 0.000 4.235 343 C HA -0.132 4.317 4.460 -0.019 0.000 0.301 343 C C 1.907 176.996 174.990 0.165 0.000 1.409 343 C CA 0.568 59.672 59.018 0.143 0.000 2.024 343 C CB -2.443 25.479 27.740 0.303 0.000 1.286 343 C HN 1.065 nan 8.230 nan 0.000 0.746 344 G N 0.613 109.472 108.800 0.099 0.000 2.421 344 G HA2 -0.187 3.761 3.960 -0.019 0.000 0.216 344 G HA3 -0.187 3.761 3.960 -0.019 0.000 0.216 344 G C 1.585 176.527 174.900 0.069 0.000 1.171 344 G CA 1.172 46.329 45.100 0.095 0.000 0.775 344 G HN 0.638 nan 8.290 nan 0.000 0.543 345 K N 0.529 120.939 120.400 0.017 0.000 2.097 345 K HA -0.035 4.273 4.320 -0.019 0.000 0.205 345 K C 2.445 178.998 176.600 -0.078 0.000 1.050 345 K CA 1.190 57.466 56.287 -0.018 0.000 0.938 345 K CB -0.246 32.237 32.500 -0.029 0.000 0.718 345 K HN 0.296 nan 8.250 nan 0.000 0.442 346 E N -0.047 120.048 120.200 -0.174 0.000 2.118 346 E HA -0.139 4.200 4.350 -0.019 0.000 0.195 346 E C 0.884 177.140 176.600 -0.573 0.000 0.992 346 E CA 1.238 57.367 56.400 -0.451 0.000 0.804 346 E CB -0.117 29.148 29.700 -0.724 0.000 0.741 346 E HN 0.221 nan 8.360 nan 0.000 0.458 347 F N -0.319 119.642 119.950 0.018 0.000 2.708 347 F HA 0.230 4.745 4.527 -0.020 0.000 0.300 347 F C 1.437 177.291 175.800 0.090 0.000 1.118 347 F CA -0.146 57.883 58.000 0.049 0.000 1.307 347 F CB 0.004 38.989 39.000 -0.026 0.000 0.986 347 F HN -0.147 nan 8.300 nan 0.000 0.522 348 T N -0.008 114.634 114.554 0.148 0.000 2.699 348 T HA -0.287 4.051 4.350 -0.019 0.000 0.268 348 T C 1.886 176.669 174.700 0.137 0.000 1.036 348 T CA 2.148 64.321 62.100 0.121 0.000 1.147 348 T CB -0.243 68.657 68.868 0.053 0.000 0.862 348 T HN 0.597 nan 8.240 nan 0.000 0.446 349 E N 0.051 120.327 120.200 0.127 0.000 2.435 349 E HA 0.059 4.397 4.350 -0.019 0.000 0.195 349 E C 0.835 177.512 176.600 0.128 0.000 1.029 349 E CA -0.269 56.182 56.400 0.085 0.000 0.865 349 E CB -0.266 29.445 29.700 0.019 0.000 0.833 349 E HN 0.449 nan 8.360 nan 0.000 0.510 350 F N 0.000 120.008 119.950 0.096 0.000 2.286 350 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 350 F CA 0.000 58.056 58.000 0.094 0.000 1.383 350 F CB 0.000 39.077 39.000 0.128 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574