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 2gm4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST SQQSLDIQVR ALKDAGVKAN RIFTDKASXX XXDRKGLDLL DATA SEQUENCE RMKVKEGDVI LVKKLDRLGR DTADMIQLIK EFDAQGVSIR FIDDSIDTSS DATA SEQUENCE AMGRMVVTIL SAVAQAERQR ILQRTNEGRQ EAMAKGVVFG RKRKIDRDAV DATA SEQUENCE LNMWQQGLGA SHISKTMNIA RSTVYKVINE SN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.483 177.584 -0.168 0.000 1.274 2 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 L N 1.615 122.593 121.223 -0.408 0.000 2.370 3 L HA 0.936 5.276 4.340 0.000 0.000 0.266 3 L C -0.892 175.647 176.870 -0.550 0.000 1.002 3 L CA -0.122 54.552 54.840 -0.276 0.000 0.818 3 L CB 1.737 43.716 42.059 -0.134 0.000 1.325 3 L HN 0.677 nan 8.230 nan 0.000 0.418 4 F N -0.182 119.795 119.950 0.046 0.000 2.613 4 F HA 0.810 5.337 4.527 -0.000 0.000 0.314 4 F C 0.511 176.372 175.800 0.101 0.000 1.075 4 F CA -0.838 57.221 58.000 0.100 0.000 0.945 4 F CB 2.421 41.530 39.000 0.182 0.000 1.310 4 F HN 0.412 nan 8.300 nan 0.000 0.467 5 G N 0.516 109.511 108.800 0.325 0.000 2.542 5 G HA2 0.549 4.509 3.960 0.000 0.000 0.311 5 G HA3 0.549 4.509 3.960 0.000 0.000 0.311 5 G C -2.641 172.467 174.900 0.347 0.000 1.298 5 G CA -0.640 44.597 45.100 0.229 0.000 0.973 5 G HN 0.554 nan 8.290 nan 0.000 0.487 6 Y N 1.031 121.431 120.300 0.165 0.000 2.492 6 Y HA 0.729 5.279 4.550 0.000 0.000 0.346 6 Y C -0.325 175.649 175.900 0.124 0.000 0.997 6 Y CA -0.607 57.603 58.100 0.185 0.000 1.025 6 Y CB 2.196 40.771 38.460 0.192 0.000 1.263 6 Y HN 0.931 nan 8.280 nan 0.000 0.454 7 A N 5.498 127.967 122.820 -0.585 0.000 2.593 7 A HA 0.969 5.289 4.320 0.000 0.000 0.290 7 A C -1.470 175.798 177.584 -0.526 0.000 1.126 7 A CA -0.937 50.865 52.037 -0.392 0.000 0.695 7 A CB 2.150 21.056 19.000 -0.156 0.000 1.290 7 A HN 0.802 nan 8.150 nan 0.000 0.414 8 R N -1.171 119.189 120.500 -0.234 0.000 2.733 8 R HA 0.737 5.077 4.340 0.000 0.000 0.272 8 R C -2.018 174.251 176.300 -0.053 0.000 1.029 8 R CA -0.586 55.431 56.100 -0.140 0.000 0.888 8 R CB 2.249 32.516 30.300 -0.056 0.000 1.251 8 R HN 0.862 nan 8.270 nan 0.000 0.464 9 V N -0.171 119.728 119.914 -0.025 0.000 3.216 9 V HA 0.483 4.603 4.120 0.000 0.000 0.302 9 V C -0.709 175.386 176.094 0.003 0.000 1.286 9 V CA -0.091 62.204 62.300 -0.009 0.000 1.048 9 V CB 2.560 34.376 31.823 -0.013 0.000 1.081 9 V HN 0.919 nan 8.190 nan 0.000 0.442 10 S N 0.206 115.910 115.700 0.005 0.000 3.171 10 S HA 0.154 4.624 4.470 0.000 0.000 0.258 10 S C 0.465 175.069 174.600 0.006 0.000 1.083 10 S CA 0.504 58.708 58.200 0.008 0.000 0.801 10 S CB 0.618 63.823 63.200 0.009 0.000 0.831 10 S HN 0.875 nan 8.310 nan 0.000 0.462 11 T N 3.028 117.586 114.554 0.006 0.000 2.802 11 T HA 0.169 4.519 4.350 0.000 0.000 0.305 11 T C 1.477 176.181 174.700 0.006 0.000 1.053 11 T CA 0.399 62.502 62.100 0.007 0.000 1.058 11 T CB 0.887 69.758 68.868 0.007 0.000 0.988 11 T HN 0.377 nan 8.240 nan 0.000 0.539 12 S N 0.381 116.085 115.700 0.007 0.000 2.469 12 S HA -0.119 4.351 4.470 0.000 0.000 0.238 12 S C 0.811 175.415 174.600 0.006 0.000 0.998 12 S CA 0.516 58.720 58.200 0.007 0.000 0.957 12 S CB -0.514 62.691 63.200 0.009 0.000 0.764 12 S HN 0.701 nan 8.310 nan 0.000 0.514 13 Q N 1.836 121.639 119.800 0.006 0.000 2.513 13 Q HA 0.188 4.528 4.340 0.000 0.000 0.227 13 Q C -0.654 175.347 176.000 0.003 0.000 1.257 13 Q CA -0.075 55.731 55.803 0.005 0.000 0.915 13 Q CB 0.003 28.744 28.738 0.005 0.000 1.507 13 Q HN 0.598 nan 8.270 nan 0.000 0.543 14 Q N 0.969 120.770 119.800 0.001 0.000 2.780 14 Q HA -0.012 4.328 4.340 0.000 0.000 0.234 14 Q C 0.666 176.665 176.000 -0.003 0.000 1.355 14 Q CA -0.138 55.664 55.803 -0.002 0.000 0.919 14 Q CB 0.035 28.771 28.738 -0.003 0.000 1.645 14 Q HN 0.529 nan 8.270 nan 0.000 0.568 15 S N 1.086 116.785 115.700 -0.002 0.000 2.894 15 S HA -0.054 4.416 4.470 0.000 0.000 0.231 15 S C 1.284 175.881 174.600 -0.006 0.000 0.971 15 S CA -0.058 58.141 58.200 -0.002 0.000 1.005 15 S CB 0.009 63.211 63.200 0.002 0.000 0.799 15 S HN 0.561 nan 8.310 nan 0.000 0.527 16 L N 1.966 123.182 121.223 -0.011 0.000 2.027 16 L HA -0.055 4.285 4.340 0.000 0.000 0.206 16 L C 1.431 178.289 176.870 -0.019 0.000 1.074 16 L CA 2.022 56.849 54.840 -0.020 0.000 0.745 16 L CB -1.465 40.579 42.059 -0.024 0.000 0.898 16 L HN 0.271 nan 8.230 nan 0.000 0.433 17 D N -0.158 120.234 120.400 -0.014 0.000 2.190 17 D HA -0.221 4.419 4.640 0.000 0.000 0.200 17 D C 2.156 178.450 176.300 -0.010 0.000 0.992 17 D CA 1.293 55.285 54.000 -0.013 0.000 0.854 17 D CB -0.027 40.768 40.800 -0.009 0.000 0.936 17 D HN 0.406 nan 8.370 nan 0.000 0.462 18 I N 0.070 120.636 120.570 -0.006 0.000 2.277 18 I HA -0.196 3.974 4.170 0.000 0.000 0.243 18 I C 2.354 178.471 176.117 0.001 0.000 1.094 18 I CA 0.800 62.099 61.300 -0.001 0.000 1.393 18 I CB -0.268 37.733 38.000 0.002 0.000 1.078 18 I HN -0.065 nan 8.210 nan 0.000 0.417 19 Q N 0.493 120.293 119.800 -0.001 0.000 2.096 19 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 19 Q C 2.478 178.477 176.000 -0.000 0.000 0.982 19 Q CA 1.738 57.544 55.803 0.004 0.000 0.850 19 Q CB -0.145 28.591 28.738 -0.004 0.000 0.901 19 Q HN 0.383 nan 8.270 nan 0.000 0.422 20 V N 0.486 120.392 119.914 -0.014 0.000 2.407 20 V HA -0.271 3.849 4.120 0.000 0.000 0.248 20 V C 2.190 178.276 176.094 -0.013 0.000 1.055 20 V CA 1.776 64.064 62.300 -0.020 0.000 1.049 20 V CB -0.493 31.311 31.823 -0.031 0.000 0.662 20 V HN 0.219 nan 8.190 nan 0.000 0.455 21 R N 0.691 121.185 120.500 -0.009 0.000 2.097 21 R HA -0.174 4.166 4.340 0.000 0.000 0.236 21 R C 2.364 178.662 176.300 -0.003 0.000 1.135 21 R CA 1.991 58.086 56.100 -0.007 0.000 0.934 21 R CB -1.133 29.165 30.300 -0.004 0.000 0.846 21 R HN 0.495 nan 8.270 nan 0.000 0.431 22 A N 0.301 123.124 122.820 0.005 0.000 1.948 22 A HA -0.178 4.142 4.320 0.000 0.000 0.220 22 A C 2.226 179.816 177.584 0.010 0.000 1.177 22 A CA 1.654 53.698 52.037 0.011 0.000 0.636 22 A CB -0.737 18.276 19.000 0.022 0.000 0.815 22 A HN 0.325 nan 8.150 nan 0.000 0.449 23 L N -0.947 120.280 121.223 0.008 0.000 2.042 23 L HA -0.230 4.110 4.340 0.000 0.000 0.210 23 L C 2.601 179.466 176.870 -0.008 0.000 1.076 23 L CA 1.905 56.748 54.840 0.006 0.000 0.749 23 L CB -0.429 41.634 42.059 0.006 0.000 0.893 23 L HN 0.353 nan 8.230 nan 0.000 0.432 24 K N -0.270 120.120 120.400 -0.015 0.000 2.148 24 K HA -0.131 4.189 4.320 0.000 0.000 0.204 24 K C 1.161 177.751 176.600 -0.017 0.000 1.050 24 K CA 1.092 57.365 56.287 -0.022 0.000 0.942 24 K CB -0.096 32.389 32.500 -0.024 0.000 0.724 24 K HN 0.227 nan 8.250 nan 0.000 0.446 25 D N -0.046 120.348 120.400 -0.009 0.000 2.371 25 D HA -0.020 4.620 4.640 0.000 0.000 0.234 25 D C 0.916 177.214 176.300 -0.003 0.000 1.049 25 D CA 0.308 54.305 54.000 -0.005 0.000 0.907 25 D CB 0.403 41.203 40.800 -0.000 0.000 0.891 25 D HN 0.228 nan 8.370 nan 0.000 0.531 26 A N -1.021 121.796 122.820 -0.006 0.000 2.074 26 A HA 0.554 4.874 4.320 0.000 0.000 0.200 26 A C 1.725 179.299 177.584 -0.015 0.000 1.335 26 A CA 0.747 52.782 52.037 -0.005 0.000 0.922 26 A CB 0.706 19.708 19.000 0.003 0.000 0.972 26 A HN 0.199 nan 8.150 nan 0.000 0.475 27 G N -1.604 107.182 108.800 -0.025 0.000 2.370 27 G HA2 -0.005 3.955 3.960 0.000 0.000 0.174 27 G HA3 -0.005 3.955 3.960 0.000 0.000 0.174 27 G C -0.113 174.752 174.900 -0.058 0.000 1.002 27 G CA 0.034 45.111 45.100 -0.038 0.000 0.730 27 G HN 0.712 nan 8.290 nan 0.000 0.497 28 V N 3.240 123.120 119.914 -0.057 0.000 2.439 28 V HA 0.536 4.656 4.120 0.000 0.000 0.282 28 V C 0.275 176.322 176.094 -0.079 0.000 1.039 28 V CA -0.979 61.272 62.300 -0.082 0.000 0.913 28 V CB 1.632 33.420 31.823 -0.059 0.000 0.983 28 V HN 0.260 nan 8.190 nan 0.000 0.460 29 K N 3.268 123.608 120.400 -0.100 0.000 2.090 29 K HA 0.541 4.861 4.320 0.000 0.000 0.250 29 K C 1.153 177.687 176.600 -0.111 0.000 1.004 29 K CA -0.206 56.028 56.287 -0.090 0.000 0.919 29 K CB 0.857 33.306 32.500 -0.084 0.000 1.045 29 K HN 0.620 nan 8.250 nan 0.000 0.471 30 A N 0.929 123.689 122.820 -0.100 0.000 2.178 30 A HA -0.187 4.133 4.320 0.000 0.000 0.218 30 A C 1.772 179.264 177.584 -0.153 0.000 1.157 30 A CA 1.642 53.604 52.037 -0.125 0.000 0.689 30 A CB -0.762 18.186 19.000 -0.087 0.000 0.787 30 A HN 0.842 nan 8.150 nan 0.000 0.465 31 N N -0.443 118.185 118.700 -0.120 0.000 2.453 31 N HA -0.078 4.662 4.740 0.000 0.000 0.183 31 N C 1.048 176.483 175.510 -0.124 0.000 1.041 31 N CA 0.934 53.925 53.050 -0.099 0.000 0.900 31 N CB -0.048 38.399 38.487 -0.067 0.000 0.961 31 N HN 0.444 nan 8.380 nan 0.000 0.443 32 R N -0.682 119.700 120.500 -0.196 0.000 2.637 32 R HA 0.353 4.693 4.340 0.000 0.000 0.446 32 R C -0.972 175.121 176.300 -0.346 0.000 1.024 32 R CA -0.174 55.829 56.100 -0.162 0.000 1.080 32 R CB 0.672 30.863 30.300 -0.183 0.000 1.421 32 R HN 0.126 nan 8.270 nan 0.000 0.593 33 I N 0.712 120.899 120.570 -0.639 0.000 2.530 33 I HA 0.484 4.654 4.170 0.000 0.000 0.297 33 I C -0.849 174.765 176.117 -0.837 0.000 1.011 33 I CA -0.805 60.186 61.300 -0.516 0.000 1.107 33 I CB 1.552 39.426 38.000 -0.210 0.000 1.285 33 I HN -0.109 nan 8.210 nan 0.000 0.436 34 F N 2.527 122.551 119.950 0.123 0.000 2.576 34 F HA 0.623 5.150 4.527 0.000 0.000 0.313 34 F C 0.072 175.851 175.800 -0.035 0.000 1.078 34 F CA -0.766 57.300 58.000 0.110 0.000 0.921 34 F CB 2.309 41.446 39.000 0.229 0.000 1.232 34 F HN 0.156 nan 8.300 nan 0.000 0.459 35 T N 1.054 115.686 114.554 0.130 0.000 2.993 35 T HA 0.358 4.708 4.350 0.000 0.000 0.312 35 T C -1.987 172.714 174.700 0.002 0.000 1.115 35 T CA -0.638 61.423 62.100 -0.065 0.000 1.027 35 T CB 1.176 70.002 68.868 -0.070 0.000 1.116 35 T HN 0.551 nan 8.240 nan 0.000 0.464 36 D N 3.512 123.879 120.400 -0.055 0.000 2.408 36 D HA 0.299 4.939 4.640 0.000 0.000 0.243 36 D C -0.456 175.842 176.300 -0.004 0.000 1.075 36 D CA -0.506 53.507 54.000 0.022 0.000 0.832 36 D CB 1.844 42.701 40.800 0.094 0.000 1.162 36 D HN 0.404 nan 8.370 nan 0.000 0.515 37 K N 1.278 121.684 120.400 0.010 0.000 2.229 37 K HA 0.394 4.714 4.320 0.000 0.000 0.247 37 K C -0.059 176.549 176.600 0.014 0.000 1.117 37 K CA -0.497 55.793 56.287 0.005 0.000 1.036 37 K CB 1.016 33.519 32.500 0.005 0.000 1.654 37 K HN 0.380 nan 8.250 nan 0.000 0.405 38 A N 1.905 124.735 122.820 0.017 0.000 2.550 38 A HA 0.001 4.321 4.320 0.000 0.000 0.263 38 A C 0.287 177.880 177.584 0.015 0.000 1.065 38 A CA 0.588 52.638 52.037 0.022 0.000 0.786 38 A CB -0.007 19.007 19.000 0.024 0.000 0.985 38 A HN 0.513 nan 8.150 nan 0.000 0.518 45 R N 0.246 120.772 120.500 0.042 0.000 4.048 45 R HA 0.413 4.753 4.340 0.000 0.000 0.290 45 R C 0.599 176.935 176.300 0.061 0.000 1.519 45 R CA -0.551 55.589 56.100 0.067 0.000 1.446 45 R CB 0.374 30.714 30.300 0.068 0.000 1.455 45 R HN -0.053 nan 8.270 nan 0.000 0.706 46 K N 0.822 121.255 120.400 0.055 0.000 1.984 46 K HA -0.075 4.245 4.320 0.000 0.000 0.209 46 K C 2.134 178.766 176.600 0.053 0.000 1.046 46 K CA 1.702 58.014 56.287 0.042 0.000 0.934 46 K CB -0.247 32.276 32.500 0.038 0.000 0.717 46 K HN 0.556 nan 8.250 nan 0.000 0.438 47 G N 2.413 111.269 108.800 0.094 0.000 2.475 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 47 G C 1.370 176.347 174.900 0.128 0.000 1.125 47 G CA 0.415 45.592 45.100 0.129 0.000 0.755 47 G HN 0.123 nan 8.290 nan 0.000 0.565 48 L N 0.998 122.323 121.223 0.170 0.000 1.994 48 L HA -0.073 4.267 4.340 0.000 0.000 0.208 48 L C 2.180 179.006 176.870 -0.073 0.000 1.071 48 L CA 2.669 57.534 54.840 0.041 0.000 0.745 48 L CB -1.159 40.900 42.059 -0.001 0.000 0.892 48 L HN 0.154 nan 8.230 nan 0.000 0.431 49 D N 0.042 120.419 120.400 -0.039 0.000 2.157 49 D HA -0.257 4.383 4.640 0.000 0.000 0.191 49 D C 2.333 178.572 176.300 -0.101 0.000 1.004 49 D CA 1.193 55.161 54.000 -0.053 0.000 0.854 49 D CB -0.125 40.658 40.800 -0.028 0.000 0.936 49 D HN 0.193 nan 8.370 nan 0.000 0.446 50 L N 0.016 121.167 121.223 -0.119 0.000 2.017 50 L HA -0.122 4.218 4.340 0.000 0.000 0.208 50 L C 2.335 178.993 176.870 -0.352 0.000 1.073 50 L CA 1.077 55.807 54.840 -0.183 0.000 0.745 50 L CB -1.127 40.849 42.059 -0.138 0.000 0.894 50 L HN 0.217 nan 8.230 nan 0.000 0.432 51 L N 0.153 121.072 121.223 -0.507 0.000 2.046 51 L HA -0.168 4.172 4.340 0.000 0.000 0.208 51 L C 2.684 179.289 176.870 -0.441 0.000 1.077 51 L CA 1.636 56.048 54.840 -0.713 0.000 0.747 51 L CB -0.703 40.945 42.059 -0.684 0.000 0.896 51 L HN 0.125 nan 8.230 nan 0.000 0.432 52 R N -1.415 118.937 120.500 -0.246 0.000 2.241 52 R HA -0.128 4.212 4.340 0.000 0.000 0.224 52 R C 1.678 177.865 176.300 -0.187 0.000 1.101 52 R CA 1.273 57.288 56.100 -0.141 0.000 0.995 52 R CB -0.086 30.243 30.300 0.049 0.000 0.870 52 R HN 0.375 nan 8.270 nan 0.000 0.463 53 M N -0.818 118.661 119.600 -0.202 0.000 2.371 53 M HA 0.117 4.597 4.480 0.000 0.000 0.246 53 M C 0.291 176.480 176.300 -0.185 0.000 1.103 53 M CA 0.884 56.087 55.300 -0.162 0.000 1.010 53 M CB 0.846 33.377 32.600 -0.115 0.000 1.457 53 M HN -0.270 nan 8.290 nan 0.000 0.486 54 K N 0.346 120.583 120.400 -0.270 0.000 2.972 54 K HA 0.350 4.670 4.320 0.000 0.000 0.209 54 K C -1.392 175.003 176.600 -0.342 0.000 1.128 54 K CA -0.254 55.885 56.287 -0.246 0.000 1.024 54 K CB 0.687 33.065 32.500 -0.203 0.000 0.754 54 K HN 0.097 nan 8.250 nan 0.000 0.454 55 V N -2.124 117.573 119.914 -0.361 0.000 2.686 55 V HA 0.581 4.701 4.120 0.000 0.000 0.306 55 V C -0.632 175.319 176.094 -0.238 0.000 1.065 55 V CA -1.073 61.001 62.300 -0.377 0.000 0.894 55 V CB 1.809 33.285 31.823 -0.578 0.000 1.004 55 V HN 0.048 nan 8.190 nan 0.000 0.424 56 K N 1.432 121.752 120.400 -0.133 0.000 2.380 56 K HA 0.536 4.856 4.320 0.000 0.000 0.243 56 K C -0.329 176.229 176.600 -0.071 0.000 1.071 56 K CA -0.918 55.314 56.287 -0.092 0.000 0.942 56 K CB 1.522 33.994 32.500 -0.047 0.000 1.324 56 K HN 0.901 nan 8.250 nan 0.000 0.517 57 E N 0.013 120.183 120.200 -0.049 0.000 2.415 57 E HA 0.059 4.409 4.350 0.000 0.000 0.263 57 E C 0.185 176.779 176.600 -0.011 0.000 0.995 57 E CA 0.960 57.340 56.400 -0.034 0.000 0.915 57 E CB 0.151 29.836 29.700 -0.025 0.000 0.951 57 E HN 0.729 nan 8.360 nan 0.000 0.449 58 G N 3.706 112.503 108.800 -0.005 0.000 2.144 58 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 58 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 58 G C -0.510 174.411 174.900 0.035 0.000 0.988 58 G CA 0.001 45.108 45.100 0.012 0.000 0.659 58 G HN 0.599 nan 8.290 nan 0.000 0.522 59 D N -0.547 119.878 120.400 0.041 0.000 2.272 59 D HA 0.719 5.359 4.640 0.000 0.000 0.247 59 D C -0.059 176.292 176.300 0.084 0.000 0.990 59 D CA -0.392 53.677 54.000 0.114 0.000 0.931 59 D CB 2.236 43.139 40.800 0.173 0.000 1.195 59 D HN 0.202 nan 8.370 nan 0.000 0.477 60 V N 1.749 121.754 119.914 0.151 0.000 2.569 60 V HA 0.370 4.490 4.120 0.000 0.000 0.301 60 V C -0.033 176.158 176.094 0.161 0.000 1.044 60 V CA -0.689 61.671 62.300 0.101 0.000 0.874 60 V CB 1.706 33.562 31.823 0.054 0.000 1.002 60 V HN 0.394 nan 8.190 nan 0.000 0.424 61 I N 4.881 125.517 120.570 0.110 0.000 2.664 61 I HA 0.561 4.731 4.170 0.000 0.000 0.308 61 I C -0.718 175.420 176.117 0.035 0.000 0.984 61 I CA -0.713 60.670 61.300 0.138 0.000 1.213 61 I CB 1.848 39.929 38.000 0.134 0.000 1.379 61 I HN 0.364 nan 8.210 nan 0.000 0.501 62 L N 4.508 125.774 121.223 0.072 0.000 2.401 62 L HA 0.664 5.004 4.340 0.000 0.000 0.266 62 L C -1.137 175.762 176.870 0.048 0.000 0.991 62 L CA -0.683 54.152 54.840 -0.009 0.000 0.818 62 L CB 2.316 44.392 42.059 0.027 0.000 1.321 62 L HN 0.229 nan 8.230 nan 0.000 0.413 63 V N 1.337 121.238 119.914 -0.022 0.000 2.841 63 V HA 0.335 4.455 4.120 0.000 0.000 0.310 63 V C 0.562 176.782 176.094 0.210 0.000 1.090 63 V CA -0.933 61.465 62.300 0.163 0.000 0.930 63 V CB 1.831 33.856 31.823 0.336 0.000 1.014 63 V HN 0.752 nan 8.190 nan 0.000 0.425 64 K N 2.294 122.802 120.400 0.180 0.000 1.965 64 K HA -0.029 4.291 4.320 0.000 0.000 0.220 64 K C 0.676 177.398 176.600 0.204 0.000 1.046 64 K CA 1.335 57.714 56.287 0.152 0.000 0.974 64 K CB 0.050 32.607 32.500 0.095 0.000 0.738 64 K HN 0.620 nan 8.250 nan 0.000 0.444 65 K N 0.928 121.433 120.400 0.175 0.000 2.090 65 K HA 0.120 4.440 4.320 0.000 0.000 0.250 65 K C 1.175 177.854 176.600 0.131 0.000 1.004 65 K CA -0.389 55.971 56.287 0.121 0.000 0.919 65 K CB 1.172 33.706 32.500 0.058 0.000 1.045 65 K HN 0.136 nan 8.250 nan 0.000 0.471 66 L N 1.631 122.782 121.223 -0.121 0.000 2.007 66 L HA -0.182 4.158 4.340 0.000 0.000 0.205 66 L C 1.996 178.733 176.870 -0.221 0.000 1.073 66 L CA 1.741 56.279 54.840 -0.503 0.000 0.744 66 L CB -0.403 41.324 42.059 -0.553 0.000 0.898 66 L HN 0.898 nan 8.230 nan 0.000 0.435 67 D N -0.375 119.954 120.400 -0.119 0.000 2.292 67 D HA -0.291 4.349 4.640 0.000 0.000 0.205 67 D C 1.868 178.182 176.300 0.023 0.000 0.994 67 D CA 1.170 55.142 54.000 -0.047 0.000 0.897 67 D CB -0.352 40.429 40.800 -0.031 0.000 0.907 67 D HN 0.225 nan 8.370 nan 0.000 0.467 68 R N -0.303 120.242 120.500 0.074 0.000 2.096 68 R HA -0.036 4.304 4.340 0.000 0.000 0.235 68 R C 2.245 178.678 176.300 0.222 0.000 1.127 68 R CA 0.291 56.474 56.100 0.138 0.000 0.968 68 R CB -0.984 29.414 30.300 0.163 0.000 0.861 68 R HN 0.308 nan 8.270 nan 0.000 0.440 69 L N -0.393 120.988 121.223 0.264 0.000 1.961 69 L HA 0.065 4.405 4.340 0.000 0.000 0.209 69 L C 0.769 177.719 176.870 0.134 0.000 1.075 69 L CA 2.001 57.001 54.840 0.267 0.000 0.749 69 L CB -1.072 41.159 42.059 0.285 0.000 0.890 69 L HN 0.171 nan 8.230 nan 0.000 0.433 70 G N -1.993 106.843 108.800 0.059 0.000 2.544 70 G HA2 0.469 4.429 3.960 0.000 0.000 0.313 70 G HA3 0.469 4.429 3.960 0.000 0.000 0.313 70 G C 0.241 175.143 174.900 0.004 0.000 1.316 70 G CA -0.468 44.642 45.100 0.016 0.000 0.944 70 G HN 0.243 nan 8.290 nan 0.000 0.489 71 R N 1.169 121.674 120.500 0.009 0.000 2.066 71 R HA -0.001 4.339 4.340 0.000 0.000 0.232 71 R C 0.639 176.929 176.300 -0.016 0.000 1.131 71 R CA 0.940 57.039 56.100 -0.002 0.000 0.955 71 R CB -0.070 30.233 30.300 0.005 0.000 0.851 71 R HN 0.527 nan 8.270 nan 0.000 0.432 72 D N 0.211 120.601 120.400 -0.016 0.000 2.317 72 D HA 0.033 4.673 4.640 0.000 0.000 0.252 72 D C 0.354 176.637 176.300 -0.029 0.000 1.174 72 D CA 0.037 54.024 54.000 -0.021 0.000 0.866 72 D CB 1.351 42.140 40.800 -0.018 0.000 1.127 72 D HN -0.051 nan 8.370 nan 0.000 0.467 73 T N 2.962 117.497 114.554 -0.032 0.000 2.737 73 T HA -0.201 4.149 4.350 0.000 0.000 0.269 73 T C 1.726 176.404 174.700 -0.036 0.000 1.040 73 T CA 1.778 63.855 62.100 -0.038 0.000 1.142 73 T CB -0.270 68.577 68.868 -0.035 0.000 0.861 73 T HN 0.614 nan 8.240 nan 0.000 0.456 74 A N 2.844 125.645 122.820 -0.031 0.000 1.834 74 A HA -0.186 4.134 4.320 0.000 0.000 0.216 74 A C 2.072 179.634 177.584 -0.037 0.000 1.203 74 A CA 2.090 54.109 52.037 -0.030 0.000 0.621 74 A CB -0.948 18.037 19.000 -0.024 0.000 0.841 74 A HN 0.651 nan 8.150 nan 0.000 0.446 75 D N -0.898 119.478 120.400 -0.039 0.000 2.350 75 D HA -0.142 4.498 4.640 0.000 0.000 0.216 75 D C 1.662 177.919 176.300 -0.073 0.000 0.968 75 D CA 0.884 54.853 54.000 -0.051 0.000 0.894 75 D CB -0.486 40.287 40.800 -0.044 0.000 0.909 75 D HN 0.356 nan 8.370 nan 0.000 0.520 76 M N 0.210 119.772 119.600 -0.065 0.000 2.067 76 M HA -0.109 4.371 4.480 0.000 0.000 0.260 76 M C 2.048 178.296 176.300 -0.086 0.000 1.069 76 M CA 1.142 56.397 55.300 -0.075 0.000 1.117 76 M CB -0.213 32.353 32.600 -0.057 0.000 1.334 76 M HN 0.048 nan 8.290 nan 0.000 0.407 77 I N -0.128 120.406 120.570 -0.061 0.000 2.226 77 I HA -0.303 3.867 4.170 0.000 0.000 0.245 77 I C 2.492 178.571 176.117 -0.064 0.000 1.100 77 I CA 1.009 62.278 61.300 -0.050 0.000 1.374 77 I CB -0.852 37.130 38.000 -0.031 0.000 1.057 77 I HN 0.294 nan 8.210 nan 0.000 0.413 78 Q N 0.806 120.566 119.800 -0.066 0.000 2.096 78 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 78 Q C 2.446 178.387 176.000 -0.099 0.000 0.993 78 Q CA 1.848 57.613 55.803 -0.063 0.000 0.862 78 Q CB -0.539 28.166 28.738 -0.056 0.000 0.915 78 Q HN 0.561 nan 8.270 nan 0.000 0.416 79 L N -0.076 121.035 121.223 -0.187 0.000 1.955 79 L HA -0.219 4.121 4.340 0.000 0.000 0.213 79 L C 2.568 179.188 176.870 -0.417 0.000 1.072 79 L CA 1.105 55.711 54.840 -0.390 0.000 0.755 79 L CB -0.633 41.075 42.059 -0.584 0.000 0.888 79 L HN 0.201 nan 8.230 nan 0.000 0.432 80 I N -0.109 120.274 120.570 -0.312 0.000 2.185 80 I HA -0.391 3.779 4.170 0.000 0.000 0.246 80 I C 2.793 178.929 176.117 0.031 0.000 1.088 80 I CA 1.524 62.753 61.300 -0.118 0.000 1.347 80 I CB -0.307 37.674 38.000 -0.033 0.000 1.041 80 I HN 0.328 nan 8.210 nan 0.000 0.415 81 K N 1.163 121.565 120.400 0.004 0.000 1.978 81 K HA -0.246 4.074 4.320 0.000 0.000 0.214 81 K C 1.945 178.591 176.600 0.078 0.000 1.049 81 K CA 1.892 58.200 56.287 0.035 0.000 0.939 81 K CB -0.175 32.331 32.500 0.011 0.000 0.721 81 K HN 0.288 nan 8.250 nan 0.000 0.441 82 E N -0.540 119.709 120.200 0.082 0.000 2.233 82 E HA -0.212 4.138 4.350 0.000 0.000 0.199 82 E C 1.879 178.631 176.600 0.253 0.000 1.004 82 E CA 1.478 57.961 56.400 0.138 0.000 0.819 82 E CB -0.147 29.638 29.700 0.141 0.000 0.738 82 E HN 0.393 nan 8.360 nan 0.000 0.478 83 F N 0.134 120.061 119.950 -0.039 0.000 2.149 83 F HA -0.114 4.413 4.527 -0.000 0.000 0.294 83 F C 2.248 178.030 175.800 -0.031 0.000 1.095 83 F CA 0.549 58.521 58.000 -0.046 0.000 1.276 83 F CB 0.170 39.140 39.000 -0.049 0.000 1.023 83 F HN -0.039 nan 8.300 nan 0.000 0.480 84 D N 0.140 120.644 120.400 0.173 0.000 2.178 84 D HA -0.134 4.506 4.640 0.000 0.000 0.202 84 D C 2.104 178.431 176.300 0.044 0.000 0.974 84 D CA 1.079 55.130 54.000 0.085 0.000 0.841 84 D CB 0.009 40.853 40.800 0.073 0.000 0.953 84 D HN 0.187 nan 8.370 nan 0.000 0.478 85 A N -0.008 122.840 122.820 0.047 0.000 1.902 85 A HA -0.211 4.109 4.320 0.000 0.000 0.217 85 A C 2.116 179.699 177.584 -0.002 0.000 1.181 85 A CA 1.381 53.431 52.037 0.022 0.000 0.623 85 A CB -0.572 18.443 19.000 0.026 0.000 0.818 85 A HN 0.285 nan 8.150 nan 0.000 0.443 86 Q N -2.120 117.668 119.800 -0.020 0.000 2.167 86 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 86 Q C 1.301 177.260 176.000 -0.068 0.000 0.970 86 Q CA 0.968 56.731 55.803 -0.065 0.000 0.855 86 Q CB -0.039 28.617 28.738 -0.136 0.000 0.911 86 Q HN 0.911 nan 8.270 nan 0.000 0.438 87 G N 0.134 108.900 108.800 -0.057 0.000 2.183 87 G HA2 -0.170 3.790 3.960 0.000 0.000 0.168 87 G HA3 -0.170 3.790 3.960 0.000 0.000 0.168 87 G C -0.022 174.845 174.900 -0.055 0.000 1.008 87 G CA -0.001 45.073 45.100 -0.043 0.000 0.677 87 G HN 0.319 nan 8.290 nan 0.000 0.498 88 V N -0.611 119.241 119.914 -0.103 0.000 2.850 88 V HA 0.994 5.114 4.120 0.000 0.000 0.315 88 V C 0.049 176.134 176.094 -0.015 0.000 1.064 88 V CA -0.047 62.178 62.300 -0.124 0.000 0.979 88 V CB 1.842 33.457 31.823 -0.347 0.000 1.039 88 V HN 1.597 nan 8.190 nan 0.000 0.452 89 S N 2.719 118.434 115.700 0.024 0.000 2.546 89 S HA 0.765 5.235 4.470 0.000 0.000 0.272 89 S C -1.133 173.498 174.600 0.052 0.000 1.140 89 S CA -0.722 57.525 58.200 0.078 0.000 0.920 89 S CB 1.303 64.534 63.200 0.053 0.000 1.083 89 S HN 0.818 nan 8.310 nan 0.000 0.476 90 I N 2.526 123.113 120.570 0.028 0.000 2.331 90 I HA 0.499 4.669 4.170 0.000 0.000 0.292 90 I C 0.608 176.558 176.117 -0.279 0.000 0.998 90 I CA -0.396 60.803 61.300 -0.167 0.000 1.267 90 I CB 1.028 38.824 38.000 -0.340 0.000 1.386 90 I HN 0.665 nan 8.210 nan 0.000 0.476 91 R N 5.428 125.770 120.500 -0.262 0.000 2.428 91 R HA 0.547 4.887 4.340 0.000 0.000 0.294 91 R C -1.498 174.578 176.300 -0.373 0.000 1.000 91 R CA -0.536 55.449 56.100 -0.192 0.000 0.960 91 R CB 0.771 31.040 30.300 -0.052 0.000 1.076 91 R HN 0.413 nan 8.270 nan 0.000 0.475 92 F N 4.782 124.767 119.950 0.058 0.000 2.402 92 F HA 0.309 4.836 4.527 -0.000 0.000 0.355 92 F C 1.101 176.928 175.800 0.045 0.000 1.123 92 F CA -0.649 57.384 58.000 0.055 0.000 1.021 92 F CB 1.365 40.392 39.000 0.046 0.000 1.160 92 F HN 0.482 nan 8.300 nan 0.000 0.451 93 I N 1.053 121.731 120.570 0.180 0.000 2.286 93 I HA -0.185 3.985 4.170 0.000 0.000 0.245 93 I C 1.528 177.711 176.117 0.110 0.000 1.104 93 I CA 1.238 62.606 61.300 0.113 0.000 1.397 93 I CB -0.203 37.843 38.000 0.077 0.000 1.072 93 I HN 0.548 nan 8.210 nan 0.000 0.417 94 D N 1.081 121.556 120.400 0.125 0.000 2.117 94 D HA -0.171 4.469 4.640 0.000 0.000 0.197 94 D C 1.471 177.815 176.300 0.074 0.000 0.987 94 D CA 1.459 55.510 54.000 0.085 0.000 0.829 94 D CB -0.107 40.738 40.800 0.074 0.000 0.961 94 D HN 0.430 nan 8.370 nan 0.000 0.460 95 D N -1.106 119.352 120.400 0.097 0.000 2.355 95 D HA 0.067 4.707 4.640 0.000 0.000 0.206 95 D C 0.056 176.407 176.300 0.085 0.000 1.010 95 D CA 0.726 54.767 54.000 0.068 0.000 0.875 95 D CB 0.163 40.981 40.800 0.030 0.000 0.966 95 D HN 0.047 nan 8.370 nan 0.000 0.512 96 S N -0.227 115.545 115.700 0.120 0.000 3.697 96 S HA -0.207 4.263 4.470 0.000 0.000 0.388 96 S C -0.233 174.434 174.600 0.110 0.000 0.941 96 S CA 0.094 58.357 58.200 0.105 0.000 1.247 96 S CB -2.767 60.473 63.200 0.067 0.000 0.904 96 S HN 0.339 nan 8.310 nan 0.000 0.518 97 I N -0.943 119.729 120.570 0.170 0.000 2.545 97 I HA 0.727 4.897 4.170 0.000 0.000 0.292 97 I C -0.260 175.973 176.117 0.194 0.000 1.040 97 I CA -0.829 60.569 61.300 0.165 0.000 1.068 97 I CB 1.662 39.756 38.000 0.156 0.000 1.251 97 I HN 0.164 nan 8.210 nan 0.000 0.424 98 D N 2.809 123.284 120.400 0.125 0.000 2.391 98 D HA 0.151 4.791 4.640 0.000 0.000 0.245 98 D C 0.818 177.178 176.300 0.099 0.000 1.069 98 D CA -0.140 53.915 54.000 0.093 0.000 0.831 98 D CB 2.579 43.413 40.800 0.056 0.000 1.204 98 D HN 0.811 nan 8.370 nan 0.000 0.503 99 T N -0.541 114.077 114.554 0.106 0.000 3.098 99 T HA -0.136 4.214 4.350 0.000 0.000 0.266 99 T C 1.557 176.300 174.700 0.073 0.000 1.145 99 T CA 1.127 63.288 62.100 0.102 0.000 1.092 99 T CB -0.098 68.843 68.868 0.122 0.000 0.908 99 T HN 0.297 nan 8.240 nan 0.000 0.526 100 S N 0.791 116.526 115.700 0.059 0.000 2.641 100 S HA 0.099 4.569 4.470 0.000 0.000 0.239 100 S C 0.918 175.542 174.600 0.039 0.000 0.972 100 S CA 0.137 58.364 58.200 0.044 0.000 0.954 100 S CB -0.718 62.503 63.200 0.035 0.000 0.767 100 S HN 0.813 nan 8.310 nan 0.000 0.539 101 S N -0.789 114.938 115.700 0.044 0.000 2.811 101 S HA 0.882 5.352 4.470 0.000 0.000 0.311 101 S C 0.842 175.464 174.600 0.036 0.000 1.152 101 S CA -0.451 57.771 58.200 0.036 0.000 0.864 101 S CB 1.029 64.249 63.200 0.034 0.000 1.226 101 S HN 0.288 nan 8.310 nan 0.000 0.541 102 A N 0.805 123.642 122.820 0.029 0.000 1.824 102 A HA 0.133 4.453 4.320 0.000 0.000 0.215 102 A C 2.146 179.746 177.584 0.027 0.000 1.244 102 A CA 1.559 53.611 52.037 0.025 0.000 0.604 102 A CB -1.340 17.672 19.000 0.019 0.000 0.900 102 A HN 0.716 nan 8.150 nan 0.000 0.455 103 M N 0.356 119.971 119.600 0.024 0.000 2.151 103 M HA -0.142 4.338 4.480 0.000 0.000 0.256 103 M C 2.171 178.489 176.300 0.031 0.000 1.072 103 M CA 1.592 56.906 55.300 0.024 0.000 1.090 103 M CB -1.760 30.852 32.600 0.021 0.000 1.294 103 M HN 0.520 nan 8.290 nan 0.000 0.415 104 G N -0.627 108.197 108.800 0.041 0.000 2.802 104 G HA2 -0.357 3.603 3.960 0.000 0.000 0.222 104 G HA3 -0.357 3.603 3.960 0.000 0.000 0.222 104 G C 1.743 176.680 174.900 0.062 0.000 1.248 104 G CA 1.727 46.862 45.100 0.059 0.000 0.787 104 G HN 0.454 nan 8.290 nan 0.000 0.643 105 R N -0.344 120.191 120.500 0.059 0.000 2.112 105 R HA -0.174 4.166 4.340 0.000 0.000 0.242 105 R C 2.749 179.070 176.300 0.035 0.000 1.137 105 R CA 2.160 58.293 56.100 0.055 0.000 0.944 105 R CB -0.480 29.847 30.300 0.046 0.000 0.857 105 R HN 0.596 nan 8.270 nan 0.000 0.435 106 M N 0.393 120.008 119.600 0.025 0.000 2.073 106 M HA -0.192 4.288 4.480 0.000 0.000 0.258 106 M C 1.809 178.114 176.300 0.008 0.000 1.070 106 M CA 1.976 57.284 55.300 0.013 0.000 1.103 106 M CB -0.141 32.466 32.600 0.012 0.000 1.321 106 M HN 0.039 nan 8.290 nan 0.000 0.405 107 V N 0.515 120.438 119.914 0.015 0.000 2.970 107 V HA -0.157 3.963 4.120 0.000 0.000 0.260 107 V C 2.373 178.464 176.094 -0.005 0.000 1.100 107 V CA 1.103 63.407 62.300 0.007 0.000 1.122 107 V CB -0.572 31.260 31.823 0.016 0.000 0.721 107 V HN 0.494 nan 8.190 nan 0.000 0.483 108 V N 0.920 120.839 119.914 0.008 0.000 2.270 108 V HA -0.242 3.878 4.120 0.000 0.000 0.245 108 V C 2.777 178.839 176.094 -0.054 0.000 1.043 108 V CA 2.511 64.795 62.300 -0.027 0.000 1.014 108 V CB -1.498 30.348 31.823 0.037 0.000 0.645 108 V HN 0.769 nan 8.190 nan 0.000 0.447 109 T N 1.130 115.668 114.554 -0.026 0.000 2.622 109 T HA -0.232 4.118 4.350 0.000 0.000 0.266 109 T C 1.816 176.494 174.700 -0.036 0.000 1.047 109 T CA 2.217 64.298 62.100 -0.031 0.000 1.159 109 T CB -0.851 68.007 68.868 -0.017 0.000 0.863 109 T HN 0.497 nan 8.240 nan 0.000 0.422 110 I N 1.330 121.884 120.570 -0.026 0.000 2.032 110 I HA -0.173 3.997 4.170 0.000 0.000 0.231 110 I C 2.634 178.729 176.117 -0.036 0.000 1.035 110 I CA 1.373 62.657 61.300 -0.026 0.000 1.312 110 I CB -1.434 36.555 38.000 -0.017 0.000 1.041 110 I HN 0.115 nan 8.210 nan 0.000 0.390 111 L N 1.185 122.383 121.223 -0.041 0.000 2.244 111 L HA -0.380 3.960 4.340 0.000 0.000 0.239 111 L C 2.915 179.746 176.870 -0.065 0.000 1.131 111 L CA 3.306 58.112 54.840 -0.056 0.000 0.854 111 L CB -1.355 40.656 42.059 -0.080 0.000 0.951 111 L HN 0.680 nan 8.230 nan 0.000 0.449 112 S N -1.422 114.232 115.700 -0.077 0.000 2.406 112 S HA 0.011 4.481 4.470 0.000 0.000 0.228 112 S C 1.989 176.556 174.600 -0.054 0.000 1.020 112 S CA 0.820 58.972 58.200 -0.080 0.000 0.965 112 S CB -0.273 62.868 63.200 -0.099 0.000 0.798 112 S HN 0.510 nan 8.310 nan 0.000 0.488 113 A N 2.540 125.334 122.820 -0.043 0.000 1.834 113 A HA 0.000 4.320 4.320 0.000 0.000 0.216 113 A C 2.383 179.950 177.584 -0.029 0.000 1.203 113 A CA 1.799 53.817 52.037 -0.032 0.000 0.621 113 A CB -1.469 17.516 19.000 -0.026 0.000 0.841 113 A HN 0.350 nan 8.150 nan 0.000 0.446 114 V N 0.114 120.012 119.914 -0.027 0.000 2.226 114 V HA -0.415 3.705 4.120 0.000 0.000 0.254 114 V C 3.048 179.126 176.094 -0.026 0.000 1.065 114 V CA 2.745 65.030 62.300 -0.024 0.000 1.039 114 V CB -1.568 30.241 31.823 -0.023 0.000 0.653 114 V HN 0.731 nan 8.190 nan 0.000 0.450 115 A N -1.745 121.054 122.820 -0.034 0.000 1.985 115 A HA -0.398 3.922 4.320 0.000 0.000 0.223 115 A C 2.211 179.778 177.584 -0.029 0.000 1.189 115 A CA 2.736 54.751 52.037 -0.036 0.000 0.658 115 A CB -0.565 18.404 19.000 -0.052 0.000 0.820 115 A HN 0.698 nan 8.150 nan 0.000 0.464 116 Q N -1.731 118.051 119.800 -0.029 0.000 2.165 116 Q HA 0.079 4.419 4.340 0.000 0.000 0.197 116 Q C 2.470 178.459 176.000 -0.019 0.000 0.952 116 Q CA 0.831 56.620 55.803 -0.024 0.000 0.848 116 Q CB -0.232 28.491 28.738 -0.025 0.000 0.931 116 Q HN 0.659 nan 8.270 nan 0.000 0.470 117 A N 1.015 123.825 122.820 -0.018 0.000 1.971 117 A HA -0.301 4.019 4.320 0.000 0.000 0.222 117 A C 1.779 179.355 177.584 -0.013 0.000 1.182 117 A CA 2.077 54.106 52.037 -0.014 0.000 0.649 117 A CB -0.508 18.484 19.000 -0.014 0.000 0.818 117 A HN 0.359 nan 8.150 nan 0.000 0.458 118 E N -0.793 119.399 120.200 -0.014 0.000 2.006 118 E HA -0.096 4.254 4.350 0.000 0.000 0.192 118 E C 2.291 178.885 176.600 -0.011 0.000 0.993 118 E CA 1.041 57.434 56.400 -0.012 0.000 0.808 118 E CB -0.228 29.464 29.700 -0.013 0.000 0.764 118 E HN 0.482 nan 8.360 nan 0.000 0.449 119 R N 0.163 120.656 120.500 -0.013 0.000 2.153 119 R HA -0.265 4.075 4.340 0.000 0.000 0.252 119 R C 2.398 178.692 176.300 -0.011 0.000 1.158 119 R CA 1.971 58.063 56.100 -0.012 0.000 0.975 119 R CB -0.187 30.104 30.300 -0.014 0.000 0.871 119 R HN 0.296 nan 8.270 nan 0.000 0.450 120 Q N -0.440 119.353 119.800 -0.012 0.000 2.163 120 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 120 Q C 2.237 178.231 176.000 -0.009 0.000 0.954 120 Q CA 0.729 56.525 55.803 -0.011 0.000 0.851 120 Q CB 0.081 28.812 28.738 -0.012 0.000 0.928 120 Q HN 0.153 nan 8.270 nan 0.000 0.459 121 R N 0.680 121.176 120.500 -0.008 0.000 2.075 121 R HA -0.114 4.226 4.340 0.000 0.000 0.232 121 R C 1.938 178.236 176.300 -0.005 0.000 1.126 121 R CA 0.978 57.074 56.100 -0.006 0.000 0.963 121 R CB -0.493 29.803 30.300 -0.006 0.000 0.858 121 R HN 0.305 nan 8.270 nan 0.000 0.435 122 I N 1.922 122.489 120.570 -0.005 0.000 2.286 122 I HA -0.236 3.934 4.170 0.000 0.000 0.248 122 I C 2.376 178.491 176.117 -0.003 0.000 1.115 122 I CA 0.783 62.081 61.300 -0.003 0.000 1.392 122 I CB -0.748 37.251 38.000 -0.002 0.000 1.065 122 I HN 0.242 nan 8.210 nan 0.000 0.418 123 L N 0.966 122.186 121.223 -0.005 0.000 2.013 123 L HA -0.302 4.038 4.340 0.000 0.000 0.212 123 L C 2.572 179.438 176.870 -0.007 0.000 1.073 123 L CA 2.107 56.943 54.840 -0.007 0.000 0.753 123 L CB -0.725 41.328 42.059 -0.010 0.000 0.890 123 L HN 0.283 nan 8.230 nan 0.000 0.432 124 Q N -0.863 118.933 119.800 -0.007 0.000 2.096 124 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 124 Q C 2.415 178.414 176.000 -0.002 0.000 0.982 124 Q CA 1.858 57.658 55.803 -0.006 0.000 0.850 124 Q CB -0.083 28.652 28.738 -0.005 0.000 0.901 124 Q HN 0.415 nan 8.270 nan 0.000 0.422 125 R N -0.659 119.841 120.500 0.000 0.000 2.096 125 R HA -0.090 4.250 4.340 0.000 0.000 0.235 125 R C 2.082 178.387 176.300 0.009 0.000 1.127 125 R CA 1.952 58.054 56.100 0.005 0.000 0.968 125 R CB -0.322 29.980 30.300 0.005 0.000 0.861 125 R HN 0.247 nan 8.270 nan 0.000 0.440 126 T N 0.701 115.259 114.554 0.006 0.000 2.708 126 T HA -0.087 4.263 4.350 0.000 0.000 0.266 126 T C 1.424 176.130 174.700 0.009 0.000 1.037 126 T CA 1.475 63.581 62.100 0.010 0.000 1.146 126 T CB -0.288 68.583 68.868 0.004 0.000 0.865 126 T HN 0.271 nan 8.240 nan 0.000 0.435 127 N N 0.955 119.653 118.700 -0.003 0.000 2.244 127 N HA -0.049 4.691 4.740 0.000 0.000 0.183 127 N C 1.891 177.403 175.510 0.004 0.000 1.016 127 N CA 0.849 53.893 53.050 -0.010 0.000 0.866 127 N CB -0.174 38.302 38.487 -0.019 0.000 0.980 127 N HN 0.574 nan 8.380 nan 0.000 0.430 128 E N -0.188 120.017 120.200 0.009 0.000 2.077 128 E HA -0.075 4.275 4.350 0.000 0.000 0.193 128 E C 1.970 178.588 176.600 0.030 0.000 0.989 128 E CA 1.095 57.505 56.400 0.016 0.000 0.800 128 E CB -0.243 29.465 29.700 0.012 0.000 0.746 128 E HN 0.360 nan 8.360 nan 0.000 0.452 129 G N 1.019 109.840 108.800 0.035 0.000 2.422 129 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 129 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 129 G C 1.541 176.496 174.900 0.092 0.000 1.140 129 G CA 0.184 45.316 45.100 0.053 0.000 0.775 129 G HN 0.017 nan 8.290 nan 0.000 0.545 130 R N 0.026 120.580 120.500 0.091 0.000 2.090 130 R HA 0.026 4.366 4.340 0.000 0.000 0.228 130 R C 2.584 178.970 176.300 0.143 0.000 1.110 130 R CA 0.755 56.940 56.100 0.142 0.000 0.973 130 R CB -0.546 29.748 30.300 -0.009 0.000 0.869 130 R HN 0.363 nan 8.270 nan 0.000 0.440 131 Q N 0.932 120.776 119.800 0.073 0.000 2.079 131 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 131 Q C 1.768 177.808 176.000 0.066 0.000 0.974 131 Q CA 1.548 57.387 55.803 0.060 0.000 0.840 131 Q CB -0.080 28.677 28.738 0.031 0.000 0.898 131 Q HN 0.630 nan 8.270 nan 0.000 0.430 132 E N -0.548 119.687 120.200 0.058 0.000 2.511 132 E HA 0.090 4.440 4.350 0.000 0.000 0.196 132 E C 1.247 177.876 176.600 0.049 0.000 1.066 132 E CA 0.617 57.044 56.400 0.045 0.000 0.871 132 E CB 0.177 29.896 29.700 0.032 0.000 0.863 132 E HN 0.193 nan 8.360 nan 0.000 0.520 133 A N 0.995 123.865 122.820 0.083 0.000 1.970 133 A HA 0.207 4.527 4.320 0.000 0.000 0.204 133 A C 2.008 179.630 177.584 0.064 0.000 1.325 133 A CA 0.200 52.274 52.037 0.062 0.000 0.767 133 A CB -0.184 18.867 19.000 0.085 0.000 0.949 133 A HN 0.250 nan 8.150 nan 0.000 0.481 134 M N -0.057 119.652 119.600 0.181 0.000 2.374 134 M HA -0.042 4.438 4.480 0.000 0.000 0.264 134 M C 1.929 178.281 176.300 0.087 0.000 1.067 134 M CA 1.348 56.761 55.300 0.189 0.000 1.103 134 M CB -0.028 32.740 32.600 0.280 0.000 1.402 134 M HN 0.456 nan 8.290 nan 0.000 0.444 135 A N -0.527 122.332 122.820 0.064 0.000 1.984 135 A HA -0.075 4.245 4.320 0.000 0.000 0.214 135 A C 2.019 179.615 177.584 0.020 0.000 1.173 135 A CA 1.006 53.065 52.037 0.037 0.000 0.673 135 A CB -0.323 18.697 19.000 0.033 0.000 0.830 135 A HN 0.465 nan 8.150 nan 0.000 0.453 136 K N -1.159 119.249 120.400 0.013 0.000 2.217 136 K HA 0.099 4.419 4.320 0.000 0.000 0.202 136 K C 0.607 177.199 176.600 -0.013 0.000 1.051 136 K CA 0.870 57.157 56.287 -0.001 0.000 0.952 136 K CB -0.046 32.451 32.500 -0.006 0.000 0.736 136 K HN 0.654 nan 8.250 nan 0.000 0.453 137 G N 0.532 109.320 108.800 -0.021 0.000 2.441 137 G HA2 -0.071 3.889 3.960 0.000 0.000 0.139 137 G HA3 -0.071 3.889 3.960 0.000 0.000 0.139 137 G C -0.839 174.019 174.900 -0.070 0.000 1.067 137 G CA -0.459 44.622 45.100 -0.031 0.000 0.766 137 G HN 0.065 nan 8.290 nan 0.000 0.484 138 V N 0.304 120.147 119.914 -0.119 0.000 2.532 138 V HA 0.642 4.762 4.120 0.000 0.000 0.295 138 V C 0.811 176.742 176.094 -0.270 0.000 1.041 138 V CA -0.968 61.190 62.300 -0.237 0.000 0.926 138 V CB 2.022 33.610 31.823 -0.391 0.000 0.992 138 V HN 0.301 nan 8.190 nan 0.000 0.457 139 V N 5.061 124.833 119.914 -0.237 0.000 2.389 139 V HA 0.334 4.454 4.120 0.000 0.000 0.264 139 V C -0.112 175.868 176.094 -0.190 0.000 1.049 139 V CA 0.022 62.237 62.300 -0.141 0.000 0.932 139 V CB 0.054 31.835 31.823 -0.069 0.000 1.011 139 V HN 0.610 nan 8.190 nan 0.000 0.475 140 F N 2.686 122.637 119.950 0.003 0.000 2.375 140 F HA 0.756 5.283 4.527 0.000 0.000 0.317 140 F C 1.191 176.993 175.800 0.004 0.000 1.124 140 F CA 0.950 58.952 58.000 0.003 0.000 1.050 140 F CB 1.363 40.364 39.000 0.003 0.000 1.314 140 F HN 0.781 nan 8.300 nan 0.000 0.511 141 G N 1.201 110.175 108.800 0.289 0.000 2.782 141 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 141 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 141 G C -0.930 174.027 174.900 0.096 0.000 1.372 141 G CA -0.636 44.550 45.100 0.142 0.000 0.862 141 G HN 0.956 nan 8.290 nan 0.000 0.547 142 R N 0.282 120.820 120.500 0.064 0.000 2.438 142 R HA 0.511 4.851 4.340 0.000 0.000 0.287 142 R C 0.349 176.672 176.300 0.038 0.000 1.077 142 R CA -0.256 55.871 56.100 0.045 0.000 1.034 142 R CB 0.840 31.161 30.300 0.035 0.000 0.993 142 R HN 0.547 nan 8.270 nan 0.000 0.459 143 K N 2.888 123.305 120.400 0.028 0.000 2.219 143 K HA 0.129 4.449 4.320 0.000 0.000 0.258 143 K C 0.096 176.708 176.600 0.020 0.000 1.008 143 K CA -0.434 55.865 56.287 0.020 0.000 0.928 143 K CB 0.672 33.179 32.500 0.012 0.000 0.983 143 K HN 0.500 nan 8.250 nan 0.000 0.484 144 R N 1.403 121.914 120.500 0.018 0.000 2.641 144 R HA 0.036 4.376 4.340 0.000 0.000 0.269 144 R C 0.919 177.229 176.300 0.016 0.000 1.074 144 R CA 0.285 56.396 56.100 0.018 0.000 1.133 144 R CB 0.571 30.881 30.300 0.018 0.000 1.029 144 R HN 0.573 nan 8.270 nan 0.000 0.488 145 K N 1.111 121.522 120.400 0.017 0.000 2.410 145 K HA 0.232 4.552 4.320 0.000 0.000 0.204 145 K C 0.273 176.883 176.600 0.016 0.000 1.268 145 K CA -0.009 56.288 56.287 0.016 0.000 0.896 145 K CB 0.407 32.917 32.500 0.016 0.000 1.401 145 K HN 0.375 nan 8.250 nan 0.000 0.479 146 I N 3.276 123.858 120.570 0.019 0.000 2.598 146 I HA -0.071 4.099 4.170 0.000 0.000 0.284 146 I C 0.083 176.212 176.117 0.020 0.000 1.140 146 I CA -0.067 61.245 61.300 0.020 0.000 1.420 146 I CB 0.283 38.298 38.000 0.025 0.000 1.387 146 I HN 0.122 nan 8.210 nan 0.000 0.553 147 D N 6.845 127.256 120.400 0.018 0.000 2.479 147 D HA -0.026 4.614 4.640 0.000 0.000 0.253 147 D C 1.374 177.687 176.300 0.021 0.000 1.278 147 D CA 0.405 54.416 54.000 0.018 0.000 1.145 147 D CB 0.336 41.146 40.800 0.016 0.000 1.118 147 D HN 0.379 nan 8.370 nan 0.000 0.513 148 R N 1.661 122.174 120.500 0.021 0.000 2.081 148 R HA -0.113 4.227 4.340 0.000 0.000 0.235 148 R C 1.062 177.377 176.300 0.024 0.000 1.131 148 R CA 1.010 57.124 56.100 0.024 0.000 0.960 148 R CB 0.001 30.314 30.300 0.021 0.000 0.856 148 R HN 0.373 nan 8.270 nan 0.000 0.436 149 D N 0.473 120.884 120.400 0.019 0.000 2.357 149 D HA -0.135 4.505 4.640 0.000 0.000 0.216 149 D C 1.481 177.795 176.300 0.024 0.000 0.973 149 D CA 1.209 55.220 54.000 0.019 0.000 0.912 149 D CB 0.037 40.846 40.800 0.014 0.000 0.900 149 D HN 0.324 nan 8.370 nan 0.000 0.501 150 A N -0.023 122.812 122.820 0.026 0.000 1.887 150 A HA 0.005 4.325 4.320 0.000 0.000 0.212 150 A C 2.445 180.052 177.584 0.038 0.000 1.198 150 A CA 0.288 52.342 52.037 0.028 0.000 0.628 150 A CB -0.389 18.626 19.000 0.024 0.000 0.847 150 A HN 0.106 nan 8.150 nan 0.000 0.449 151 V N 0.254 120.192 119.914 0.040 0.000 2.287 151 V HA -0.263 3.857 4.120 0.000 0.000 0.248 151 V C 2.518 178.656 176.094 0.073 0.000 1.053 151 V CA 2.023 64.354 62.300 0.052 0.000 1.027 151 V CB -0.735 31.116 31.823 0.048 0.000 0.646 151 V HN 0.586 nan 8.190 nan 0.000 0.447 152 L N -0.026 121.234 121.223 0.061 0.000 2.127 152 L HA -0.210 4.130 4.340 0.000 0.000 0.211 152 L C 2.247 179.169 176.870 0.087 0.000 1.089 152 L CA 1.701 56.582 54.840 0.068 0.000 0.757 152 L CB -0.434 41.644 42.059 0.032 0.000 0.899 152 L HN 0.462 nan 8.230 nan 0.000 0.434 153 N N -0.985 117.754 118.700 0.065 0.000 2.494 153 N HA -0.085 4.655 4.740 0.000 0.000 0.182 153 N C 1.528 177.076 175.510 0.063 0.000 1.076 153 N CA 0.629 53.714 53.050 0.059 0.000 0.908 153 N CB 0.135 38.644 38.487 0.037 0.000 0.967 153 N HN 0.429 nan 8.380 nan 0.000 0.449 154 M N -1.722 117.920 119.600 0.071 0.000 2.441 154 M HA 0.016 4.496 4.480 0.000 0.000 0.244 154 M C 1.270 177.590 176.300 0.034 0.000 1.122 154 M CA 0.300 55.623 55.300 0.037 0.000 1.041 154 M CB 0.235 32.853 32.600 0.030 0.000 1.438 154 M HN 0.254 nan 8.290 nan 0.000 0.484 155 W N 1.051 122.321 121.300 -0.050 0.000 2.539 155 W HA -0.058 4.602 4.660 0.000 0.000 0.299 155 W C 2.177 178.666 176.519 -0.049 0.000 1.165 155 W CA 0.626 57.933 57.345 -0.063 0.000 1.400 155 W CB 0.154 29.568 29.460 -0.077 0.000 1.123 155 W HN 0.079 nan 8.180 nan 0.000 0.533 156 Q N 0.282 120.323 119.800 0.400 0.000 2.290 156 Q HA -0.388 3.952 4.340 0.000 0.000 0.211 156 Q C 1.951 178.060 176.000 0.182 0.000 0.991 156 Q CA 2.171 58.129 55.803 0.258 0.000 0.893 156 Q CB -0.331 28.481 28.738 0.123 0.000 0.913 156 Q HN 0.409 nan 8.270 nan 0.000 0.428 157 Q N -0.511 119.350 119.800 0.102 0.000 2.124 157 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 157 Q C 0.833 176.805 176.000 -0.046 0.000 0.977 157 Q CA 1.666 57.473 55.803 0.005 0.000 0.850 157 Q CB -0.013 28.696 28.738 -0.048 0.000 0.901 157 Q HN 0.495 nan 8.270 nan 0.000 0.429 158 G N -0.580 108.142 108.800 -0.129 0.000 2.167 158 G HA2 -0.202 3.758 3.960 0.000 0.000 0.194 158 G HA3 -0.202 3.758 3.960 0.000 0.000 0.194 158 G C -0.497 174.120 174.900 -0.471 0.000 1.027 158 G CA 0.063 44.958 45.100 -0.341 0.000 0.717 158 G HN 0.255 nan 8.290 nan 0.000 0.501 159 L N 0.563 121.475 121.223 -0.519 0.000 2.343 159 L HA 0.686 5.026 4.340 0.000 0.000 0.275 159 L C 1.470 178.014 176.870 -0.544 0.000 1.056 159 L CA -0.536 54.022 54.840 -0.469 0.000 0.804 159 L CB 1.367 43.204 42.059 -0.370 0.000 1.203 159 L HN 0.272 nan 8.230 nan 0.000 0.440 160 G N 1.002 109.577 108.800 -0.376 0.000 2.353 160 G HA2 0.205 4.165 3.960 0.000 0.000 0.239 160 G HA3 0.205 4.165 3.960 0.000 0.000 0.239 160 G C 0.841 175.631 174.900 -0.184 0.000 1.295 160 G CA 0.310 45.263 45.100 -0.246 0.000 0.884 160 G HN 0.918 nan 8.290 nan 0.000 0.537 161 A N 2.397 125.094 122.820 -0.205 0.000 1.930 161 A HA -0.037 4.283 4.320 0.000 0.000 0.217 161 A C 2.701 180.285 177.584 0.000 0.000 1.175 161 A CA 2.151 54.075 52.037 -0.187 0.000 0.627 161 A CB -0.676 18.036 19.000 -0.479 0.000 0.815 161 A HN 0.855 nan 8.150 nan 0.000 0.443 162 S N -0.978 114.768 115.700 0.077 0.000 2.359 162 S HA -0.287 4.183 4.470 0.000 0.000 0.224 162 S C 1.947 176.588 174.600 0.068 0.000 1.035 162 S CA 1.928 60.188 58.200 0.099 0.000 1.018 162 S CB -0.598 62.657 63.200 0.092 0.000 0.876 162 S HN 0.801 nan 8.310 nan 0.000 0.448 163 H N 0.594 119.645 119.070 -0.033 0.000 2.353 163 H HA -0.076 4.480 4.556 0.000 0.000 0.298 163 H C 1.908 177.215 175.328 -0.035 0.000 1.103 163 H CA 2.314 58.337 56.048 -0.042 0.000 1.293 163 H CB -0.380 29.339 29.762 -0.072 0.000 1.372 163 H HN 0.462 nan 8.280 nan 0.000 0.501 164 I N 0.148 120.789 120.570 0.119 0.000 2.127 164 I HA -0.329 3.841 4.170 0.000 0.000 0.241 164 I C 2.592 178.716 176.117 0.012 0.000 1.075 164 I CA 1.727 63.067 61.300 0.068 0.000 1.334 164 I CB -0.461 37.562 38.000 0.038 0.000 1.040 164 I HN 0.449 nan 8.210 nan 0.000 0.405 165 S N 0.080 115.792 115.700 0.020 0.000 2.469 165 S HA -0.144 4.326 4.470 0.000 0.000 0.238 165 S C 1.822 176.413 174.600 -0.014 0.000 0.998 165 S CA 0.855 59.067 58.200 0.020 0.000 0.957 165 S CB -0.304 62.927 63.200 0.052 0.000 0.764 165 S HN 0.438 nan 8.310 nan 0.000 0.514 166 K N 0.607 120.971 120.400 -0.060 0.000 2.202 166 K HA 0.082 4.402 4.320 0.000 0.000 0.201 166 K C 2.128 178.664 176.600 -0.108 0.000 1.051 166 K CA 1.191 57.423 56.287 -0.091 0.000 0.977 166 K CB -0.206 32.214 32.500 -0.134 0.000 0.792 166 K HN 0.394 nan 8.250 nan 0.000 0.469 167 T N 1.492 115.961 114.554 -0.142 0.000 2.701 167 T HA -0.052 4.298 4.350 0.000 0.000 0.263 167 T C 1.018 175.694 174.700 -0.040 0.000 1.040 167 T CA 1.047 63.085 62.100 -0.104 0.000 1.147 167 T CB 0.016 68.840 68.868 -0.074 0.000 0.865 167 T HN 0.070 nan 8.240 nan 0.000 0.426 168 M N 2.423 122.012 119.600 -0.018 0.000 2.146 168 M HA 0.235 4.715 4.480 0.000 0.000 0.357 168 M C -0.069 176.228 176.300 -0.005 0.000 1.261 168 M CA -0.409 54.889 55.300 -0.003 0.000 1.106 168 M CB 0.682 33.288 32.600 0.011 0.000 1.612 168 M HN -0.056 nan 8.290 nan 0.000 0.470 169 N N 4.985 123.682 118.700 -0.004 0.000 3.117 169 N HA 0.148 4.888 4.740 0.000 0.000 0.323 169 N C -0.795 174.719 175.510 0.007 0.000 1.245 169 N CA 0.304 53.352 53.050 -0.002 0.000 1.191 169 N CB -0.908 37.578 38.487 -0.002 0.000 1.451 169 N HN 0.550 nan 8.380 nan 0.000 0.555 170 I N -3.742 116.835 120.570 0.012 0.000 3.145 170 I HA 0.736 4.906 4.170 0.000 0.000 0.313 170 I C -0.144 175.991 176.117 0.030 0.000 1.122 170 I CA -1.551 59.762 61.300 0.022 0.000 0.987 170 I CB 1.509 39.525 38.000 0.026 0.000 1.236 170 I HN -0.137 nan 8.210 nan 0.000 0.453 171 A N 2.210 125.052 122.820 0.038 0.000 2.407 171 A HA 0.396 4.716 4.320 0.000 0.000 0.248 171 A C 1.210 178.839 177.584 0.075 0.000 1.082 171 A CA -0.260 51.805 52.037 0.048 0.000 0.785 171 A CB 0.303 19.329 19.000 0.043 0.000 1.020 171 A HN 0.946 nan 8.150 nan 0.000 0.489 172 R N 1.304 121.858 120.500 0.090 0.000 2.062 172 R HA -0.047 4.293 4.340 0.000 0.000 0.226 172 R C 2.056 178.496 176.300 0.234 0.000 1.125 172 R CA 1.486 57.680 56.100 0.157 0.000 0.966 172 R CB -0.761 29.629 30.300 0.149 0.000 0.861 172 R HN 0.627 nan 8.270 nan 0.000 0.433 173 S N 1.116 116.896 115.700 0.134 0.000 2.400 173 S HA -0.164 4.306 4.470 0.000 0.000 0.232 173 S C 1.945 176.639 174.600 0.158 0.000 1.025 173 S CA 1.919 60.180 58.200 0.102 0.000 0.993 173 S CB -0.620 62.593 63.200 0.023 0.000 0.808 173 S HN 0.660 nan 8.310 nan 0.000 0.478 174 T N 0.220 114.852 114.554 0.130 0.000 2.708 174 T HA -0.052 4.298 4.350 0.000 0.000 0.266 174 T C 1.796 176.580 174.700 0.140 0.000 1.037 174 T CA 1.399 63.566 62.100 0.111 0.000 1.146 174 T CB -1.152 67.762 68.868 0.075 0.000 0.865 174 T HN 0.232 nan 8.240 nan 0.000 0.435 175 V N 1.035 121.045 119.914 0.160 0.000 2.231 175 V HA -0.277 3.843 4.120 0.000 0.000 0.250 175 V C 2.456 178.620 176.094 0.116 0.000 1.058 175 V CA 2.052 64.422 62.300 0.116 0.000 1.022 175 V CB -1.138 30.730 31.823 0.075 0.000 0.640 175 V HN 0.440 nan 8.190 nan 0.000 0.445 176 Y N 0.606 120.957 120.300 0.084 0.000 2.097 176 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 176 Y C 2.604 178.533 175.900 0.049 0.000 1.152 176 Y CA 2.204 60.354 58.100 0.083 0.000 1.136 176 Y CB -0.700 37.804 38.460 0.073 0.000 0.975 176 Y HN 0.193 nan 8.280 nan 0.000 0.498 177 K N 0.369 120.898 120.400 0.215 0.000 2.089 177 K HA -0.209 4.111 4.320 0.000 0.000 0.210 177 K C 1.890 178.535 176.600 0.074 0.000 1.048 177 K CA 2.008 58.363 56.287 0.114 0.000 0.926 177 K CB -0.470 32.084 32.500 0.089 0.000 0.714 177 K HN 0.181 nan 8.250 nan 0.000 0.448 178 V N 1.512 121.469 119.914 0.073 0.000 2.332 178 V HA -0.274 3.846 4.120 0.000 0.000 0.248 178 V C 2.304 178.409 176.094 0.020 0.000 1.055 178 V CA 2.007 64.333 62.300 0.044 0.000 1.038 178 V CB -0.408 31.443 31.823 0.047 0.000 0.651 178 V HN 0.324 nan 8.190 nan 0.000 0.450 179 I N 0.148 120.724 120.570 0.011 0.000 2.233 179 I HA -0.154 4.016 4.170 0.000 0.000 0.243 179 I C 1.574 177.658 176.117 -0.055 0.000 1.093 179 I CA 1.363 62.634 61.300 -0.049 0.000 1.380 179 I CB -0.476 37.455 38.000 -0.115 0.000 1.067 179 I HN 0.245 nan 8.210 nan 0.000 0.413 180 N N 0.633 119.321 118.700 -0.020 0.000 2.530 180 N HA -0.090 4.650 4.740 0.000 0.000 0.216 180 N C 1.172 176.678 175.510 -0.006 0.000 1.315 180 N CA 0.364 53.404 53.050 -0.016 0.000 0.858 180 N CB -0.063 38.430 38.487 0.010 0.000 1.138 180 N HN 0.321 nan 8.380 nan 0.000 0.473 181 E N -0.881 119.314 120.200 -0.009 0.000 2.228 181 E HA 0.140 4.490 4.350 0.000 0.000 0.197 181 E C -0.194 176.399 176.600 -0.012 0.000 0.909 181 E CA 0.223 56.622 56.400 -0.003 0.000 0.911 181 E CB 0.270 29.974 29.700 0.006 0.000 0.887 181 E HN 0.177 nan 8.360 nan 0.000 0.481 182 S N 0.743 116.430 115.700 -0.022 0.000 2.695 182 S HA 0.404 4.874 4.470 0.000 0.000 0.275 182 S C -0.222 174.354 174.600 -0.040 0.000 1.203 182 S CA -0.815 57.370 58.200 -0.026 0.000 1.061 182 S CB -0.026 63.160 63.200 -0.025 0.000 1.152 182 S HN 0.096 nan 8.310 nan 0.000 0.495 183 N N 0.000 118.679 118.700 -0.035 0.000 1.763 183 N HA 0.000 4.740 4.740 0.000 0.000 0.220 183 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 183 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667