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 2q4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKXXXXXX XXXXPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 A N 4.443 127.271 122.820 0.013 0.000 1.902 2 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 2 A C 1.529 179.114 177.584 0.002 0.000 1.181 2 A CA 2.181 54.225 52.037 0.011 0.000 0.623 2 A CB -0.666 18.336 19.000 0.003 0.000 0.818 2 A HN 0.781 nan 8.150 nan 0.000 0.443 3 N N -1.897 116.797 118.700 -0.010 0.000 2.392 3 N HA 0.184 4.924 4.740 -0.000 0.000 0.177 3 N C -0.022 175.464 175.510 -0.040 0.000 1.066 3 N CA 0.381 53.413 53.050 -0.030 0.000 0.895 3 N CB 0.529 38.996 38.487 -0.033 0.000 0.988 3 N HN 0.349 nan 8.380 nan 0.000 0.457 4 L N 1.498 122.712 121.223 -0.015 0.000 2.551 4 L HA 0.452 4.792 4.340 -0.000 0.000 0.248 4 L C -2.741 174.149 176.870 0.033 0.000 1.509 4 L CA -2.118 52.714 54.840 -0.013 0.000 0.842 4 L CB 0.610 42.658 42.059 -0.018 0.000 1.087 4 L HN -0.136 nan 8.230 nan 0.000 0.512 5 P HA 0.131 nan 4.420 nan 0.000 0.271 5 P C -0.476 176.889 177.300 0.108 0.000 1.216 5 P CA 0.163 63.321 63.100 0.097 0.000 0.776 5 P CB 0.752 32.534 31.700 0.136 0.000 0.881 6 T N 2.409 116.999 114.554 0.060 0.000 2.817 6 T HA 0.282 4.631 4.350 -0.000 0.000 0.293 6 T C 0.079 174.781 174.700 0.003 0.000 0.964 6 T CA -0.187 61.936 62.100 0.040 0.000 1.085 6 T CB 0.370 69.247 68.868 0.014 0.000 0.921 6 T HN 0.122 nan 8.240 nan 0.000 0.502 7 V N 5.089 124.986 119.914 -0.028 0.000 2.378 7 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 7 V C -0.261 175.766 176.094 -0.112 0.000 1.016 7 V CA -0.939 61.294 62.300 -0.112 0.000 0.840 7 V CB 1.400 33.073 31.823 -0.251 0.000 0.994 7 V HN 0.659 nan 8.190 nan 0.000 0.431 8 L N 6.385 127.518 121.223 -0.150 0.000 2.305 8 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 8 L C -0.267 176.518 176.870 -0.142 0.000 1.085 8 L CA 0.195 54.928 54.840 -0.179 0.000 0.813 8 L CB 1.615 43.445 42.059 -0.381 0.000 1.157 8 L HN 0.499 nan 8.230 nan 0.000 0.436 9 V N 5.796 125.668 119.914 -0.069 0.000 2.378 9 V HA 0.570 4.690 4.120 -0.000 0.000 0.288 9 V C 0.099 176.173 176.094 -0.034 0.000 1.016 9 V CA 0.145 62.420 62.300 -0.041 0.000 0.840 9 V CB 1.527 33.356 31.823 0.010 0.000 0.994 9 V HN 1.039 nan 8.190 nan 0.000 0.431 10 T N 2.831 117.366 114.554 -0.032 0.000 2.899 10 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 10 T C 1.036 175.741 174.700 0.008 0.000 1.004 10 T CA 0.259 62.355 62.100 -0.007 0.000 1.043 10 T CB 1.252 70.144 68.868 0.039 0.000 1.013 10 T HN 2.341 nan 8.240 nan 0.000 0.518 11 G N 0.357 109.161 108.800 0.008 0.000 2.221 11 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.265 11 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.265 11 G C 0.929 175.820 174.900 -0.015 0.000 1.041 11 G CA 0.118 45.220 45.100 0.004 0.000 0.807 11 G HN 1.487 nan 8.290 nan 0.000 0.502 12 A N -0.030 122.764 122.820 -0.044 0.000 2.070 12 A HA 0.237 4.557 4.320 -0.000 0.000 0.220 12 A C 2.454 179.977 177.584 -0.101 0.000 1.159 12 A CA 2.352 54.340 52.037 -0.082 0.000 0.656 12 A CB -0.345 18.535 19.000 -0.201 0.000 0.800 12 A HN 1.747 nan 8.150 nan 0.000 0.453 13 S N -1.008 114.641 115.700 -0.086 0.000 2.577 13 S HA 0.395 4.865 4.470 -0.000 0.000 0.219 13 S C 1.023 175.608 174.600 -0.026 0.000 0.962 13 S CA 0.115 58.275 58.200 -0.065 0.000 0.921 13 S CB -0.343 62.817 63.200 -0.067 0.000 0.789 13 S HN 0.615 nan 8.310 nan 0.000 0.497 14 G N 1.300 110.091 108.800 -0.014 0.000 2.621 14 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 14 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 14 G C 0.579 175.484 174.900 0.007 0.000 1.236 14 G CA -0.866 44.234 45.100 -0.000 0.000 0.958 14 G HN 0.315 nan 8.290 nan 0.000 0.512 15 R N -1.350 119.157 120.500 0.011 0.000 2.075 15 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 15 R C 2.753 179.066 176.300 0.021 0.000 1.126 15 R CA 1.898 58.007 56.100 0.015 0.000 0.963 15 R CB -0.385 29.922 30.300 0.013 0.000 0.858 15 R HN 0.516 nan 8.270 nan 0.000 0.435 16 T N -0.583 113.984 114.554 0.021 0.000 2.937 16 T HA 0.005 4.354 4.350 -0.000 0.000 0.260 16 T C 1.903 176.622 174.700 0.031 0.000 1.051 16 T CA 1.026 63.142 62.100 0.026 0.000 1.141 16 T CB -0.191 68.690 68.868 0.023 0.000 0.879 16 T HN 0.464 nan 8.240 nan 0.000 0.459 17 G N 2.231 111.048 108.800 0.028 0.000 2.432 17 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 17 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 17 G C 1.520 176.459 174.900 0.065 0.000 1.135 17 G CA 1.136 46.257 45.100 0.035 0.000 0.767 17 G HN 0.638 nan 8.290 nan 0.000 0.550 18 Q N 0.240 120.073 119.800 0.056 0.000 2.364 18 Q HA 0.091 4.431 4.340 -0.000 0.000 0.207 18 Q C 2.015 178.085 176.000 0.118 0.000 0.970 18 Q CA 1.182 57.041 55.803 0.094 0.000 0.888 18 Q CB -0.423 28.348 28.738 0.056 0.000 0.951 18 Q HN 0.549 nan 8.270 nan 0.000 0.469 19 I N -0.577 120.039 120.570 0.076 0.000 2.494 19 I HA -0.105 4.065 4.170 -0.000 0.000 0.250 19 I C 1.876 178.024 176.117 0.052 0.000 1.112 19 I CA 0.303 61.638 61.300 0.059 0.000 1.438 19 I CB -0.137 37.888 38.000 0.042 0.000 1.111 19 I HN 0.068 nan 8.210 nan 0.000 0.431 20 V N 0.860 120.805 119.914 0.052 0.000 2.261 20 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 20 V C 2.400 178.518 176.094 0.040 0.000 1.047 20 V CA 2.176 64.490 62.300 0.023 0.000 1.015 20 V CB -0.851 30.979 31.823 0.011 0.000 0.642 20 V HN 0.402 nan 8.190 nan 0.000 0.446 21 Y N 1.275 121.556 120.300 -0.033 0.000 2.040 21 Y HA -0.335 4.215 4.550 -0.000 0.000 0.275 21 Y C 2.582 178.476 175.900 -0.010 0.000 1.171 21 Y CA 2.177 60.262 58.100 -0.025 0.000 1.123 21 Y CB -0.452 37.999 38.460 -0.015 0.000 0.963 21 Y HN 0.123 nan 8.280 nan 0.000 0.493 22 K N 0.189 120.545 120.400 -0.075 0.000 2.001 22 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 22 K C 2.143 178.665 176.600 -0.130 0.000 1.050 22 K CA 2.306 58.510 56.287 -0.138 0.000 0.934 22 K CB -0.307 32.195 32.500 0.004 0.000 0.718 22 K HN 0.349 nan 8.250 nan 0.000 0.443 23 K N 0.784 121.151 120.400 -0.056 0.000 2.103 23 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 23 K C 2.150 178.741 176.600 -0.014 0.000 1.048 23 K CA 1.114 57.386 56.287 -0.024 0.000 0.930 23 K CB -0.142 32.355 32.500 -0.005 0.000 0.716 23 K HN 0.116 nan 8.250 nan 0.000 0.444 24 L N 0.795 121.975 121.223 -0.071 0.000 2.093 24 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 24 L C 2.274 179.136 176.870 -0.014 0.000 1.085 24 L CA 0.967 55.789 54.840 -0.029 0.000 0.755 24 L CB -0.287 41.694 42.059 -0.130 0.000 0.904 24 L HN 0.077 nan 8.230 nan 0.000 0.435 25 K N 0.500 120.803 120.400 -0.161 0.000 2.025 25 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 25 K C 1.859 178.415 176.600 -0.074 0.000 1.049 25 K CA 1.322 57.509 56.287 -0.167 0.000 0.933 25 K CB -0.354 31.963 32.500 -0.305 0.000 0.714 25 K HN 0.426 nan 8.250 nan 0.000 0.438 26 E N -0.097 120.069 120.200 -0.057 0.000 2.265 26 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 26 E C 1.094 177.689 176.600 -0.008 0.000 0.996 26 E CA 0.910 57.294 56.400 -0.027 0.000 0.832 26 E CB -0.054 29.636 29.700 -0.016 0.000 0.756 26 E HN 0.277 nan 8.360 nan 0.000 0.491 27 G N 1.185 109.999 108.800 0.023 0.000 4.486 27 G HA2 0.068 4.028 3.960 -0.000 0.000 0.306 27 G HA3 0.068 4.028 3.960 -0.000 0.000 0.306 27 G C 0.739 175.635 174.900 -0.006 0.000 1.331 27 G CA -0.263 44.845 45.100 0.013 0.000 1.113 27 G HN 0.139 nan 8.290 nan 0.000 0.594 28 S N 0.102 115.793 115.700 -0.015 0.000 2.595 28 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 28 S C 1.560 176.125 174.600 -0.059 0.000 0.974 28 S CA 1.005 59.193 58.200 -0.018 0.000 0.942 28 S CB 0.030 63.219 63.200 -0.019 0.000 0.766 28 S HN 0.467 nan 8.310 nan 0.000 0.536 29 D N 1.134 121.475 120.400 -0.099 0.000 2.347 29 D HA 0.033 4.672 4.640 -0.000 0.000 0.213 29 D C 1.364 177.544 176.300 -0.200 0.000 0.985 29 D CA 0.601 54.529 54.000 -0.120 0.000 0.879 29 D CB -0.131 40.605 40.800 -0.107 0.000 0.919 29 D HN 0.474 nan 8.370 nan 0.000 0.526 30 K N -1.581 118.616 120.400 -0.339 0.000 2.474 30 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 30 K C -0.462 175.768 176.600 -0.616 0.000 1.248 30 K CA 0.049 55.972 56.287 -0.606 0.000 0.946 30 K CB 1.061 32.926 32.500 -1.059 0.000 1.102 30 K HN -0.017 nan 8.250 nan 0.000 0.541 31 F N 0.059 119.981 119.950 -0.047 0.000 2.629 31 F HA 0.413 4.940 4.527 -0.000 0.000 0.316 31 F C -0.475 175.300 175.800 -0.041 0.000 1.081 31 F CA -1.374 56.600 58.000 -0.044 0.000 0.954 31 F CB 1.393 40.362 39.000 -0.051 0.000 1.337 31 F HN -0.465 nan 8.300 nan 0.000 0.474 32 V N 2.045 122.066 119.914 0.177 0.000 2.350 32 V HA 0.683 4.803 4.120 -0.000 0.000 0.285 32 V C 0.012 176.149 176.094 0.072 0.000 1.014 32 V CA -1.055 61.298 62.300 0.089 0.000 0.831 32 V CB 1.005 32.864 31.823 0.061 0.000 1.000 32 V HN 0.946 nan 8.190 nan 0.000 0.433 33 A N 5.208 128.053 122.820 0.042 0.000 2.462 33 A HA 0.594 4.914 4.320 -0.000 0.000 0.243 33 A C 0.052 177.687 177.584 0.086 0.000 1.076 33 A CA 0.125 52.170 52.037 0.013 0.000 0.773 33 A CB 0.359 19.293 19.000 -0.111 0.000 1.010 33 A HN 0.774 nan 8.150 nan 0.000 0.493 34 K N 0.928 121.398 120.400 0.116 0.000 2.525 34 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 34 K C -0.404 176.301 176.600 0.174 0.000 0.934 34 K CA -0.249 56.140 56.287 0.171 0.000 0.802 34 K CB 2.114 34.645 32.500 0.052 0.000 1.295 34 K HN 0.980 nan 8.250 nan 0.000 0.433 35 G N 1.971 110.902 108.800 0.218 0.000 2.498 35 G HA2 0.667 4.627 3.960 -0.000 0.000 0.312 35 G HA3 0.667 4.627 3.960 -0.000 0.000 0.312 35 G C -1.980 172.963 174.900 0.070 0.000 1.230 35 G CA -0.601 44.544 45.100 0.075 0.000 0.968 35 G HN 0.417 nan 8.290 nan 0.000 0.481 36 L N 1.533 122.755 121.223 -0.003 0.000 2.409 36 L HA 0.791 5.131 4.340 -0.000 0.000 0.272 36 L C -0.315 176.549 176.870 -0.010 0.000 0.980 36 L CA -0.777 54.078 54.840 0.026 0.000 0.826 36 L CB 2.009 44.073 42.059 0.008 0.000 1.268 36 L HN 0.719 nan 8.230 nan 0.000 0.407 37 V N 2.240 122.151 119.914 -0.005 0.000 3.040 37 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 37 V C 0.604 176.699 176.094 0.002 0.000 1.115 37 V CA -0.764 61.520 62.300 -0.026 0.000 0.998 37 V CB 1.925 33.708 31.823 -0.067 0.000 1.042 37 V HN 0.881 nan 8.190 nan 0.000 0.433 38 R N 0.548 121.048 120.500 -0.001 0.000 2.173 38 R HA 0.222 4.561 4.340 -0.000 0.000 0.208 38 R C 0.911 177.212 176.300 0.001 0.000 1.035 38 R CA 1.161 57.266 56.100 0.008 0.000 1.004 38 R CB 0.347 30.652 30.300 0.009 0.000 0.917 38 R HN 1.008 nan 8.270 nan 0.000 0.462 39 S N -2.435 113.259 115.700 -0.010 0.000 2.715 39 S HA 0.542 5.012 4.470 -0.000 0.000 0.307 39 S C 0.694 175.280 174.600 -0.023 0.000 1.119 39 S CA -0.411 57.782 58.200 -0.012 0.000 0.937 39 S CB 1.789 64.981 63.200 -0.012 0.000 1.150 39 S HN 0.069 nan 8.310 nan 0.000 0.521 40 A N 0.244 123.051 122.820 -0.022 0.000 1.930 40 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 40 A C 2.197 179.760 177.584 -0.035 0.000 1.175 40 A CA 1.668 53.687 52.037 -0.030 0.000 0.627 40 A CB -1.159 17.827 19.000 -0.024 0.000 0.815 40 A HN 0.930 nan 8.150 nan 0.000 0.443 41 Q N -0.416 119.367 119.800 -0.027 0.000 2.119 41 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 41 Q C 1.990 177.969 176.000 -0.036 0.000 0.972 41 Q CA 1.575 57.362 55.803 -0.027 0.000 0.847 41 Q CB -0.566 28.161 28.738 -0.019 0.000 0.903 41 Q HN 0.526 nan 8.270 nan 0.000 0.433 42 G N 1.439 110.216 108.800 -0.039 0.000 2.459 42 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 42 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 42 G C 1.399 176.250 174.900 -0.081 0.000 1.183 42 G CA 1.111 46.179 45.100 -0.053 0.000 0.776 42 G HN 0.419 nan 8.290 nan 0.000 0.552 43 K N 0.157 120.507 120.400 -0.084 0.000 2.057 43 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 43 K C 2.359 178.901 176.600 -0.096 0.000 1.049 43 K CA 1.667 57.885 56.287 -0.115 0.000 0.931 43 K CB -0.152 32.285 32.500 -0.105 0.000 0.714 43 K HN 0.245 nan 8.250 nan 0.000 0.440 44 E N 0.984 121.145 120.200 -0.064 0.000 2.204 44 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 44 E C 1.720 178.298 176.600 -0.035 0.000 0.989 44 E CA 1.067 57.439 56.400 -0.045 0.000 0.824 44 E CB 0.049 29.729 29.700 -0.033 0.000 0.756 44 E HN 0.263 nan 8.360 nan 0.000 0.477 45 K N 0.629 121.005 120.400 -0.040 0.000 2.097 45 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 45 K C 1.662 178.249 176.600 -0.022 0.000 1.049 45 K CA 1.577 57.847 56.287 -0.027 0.000 0.933 45 K CB -0.276 32.206 32.500 -0.030 0.000 0.717 45 K HN 0.397 nan 8.250 nan 0.000 0.442 46 I N -3.430 117.108 120.570 -0.053 0.000 3.806 46 I HA 0.333 4.503 4.170 -0.000 0.000 0.321 46 I C 0.707 176.848 176.117 0.040 0.000 1.315 46 I CA 0.369 61.651 61.300 -0.029 0.000 1.148 46 I CB 0.539 38.433 38.000 -0.177 0.000 1.028 46 I HN 0.295 nan 8.210 nan 0.000 0.415 47 G N 0.825 109.635 108.800 0.018 0.000 2.255 47 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.196 47 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.196 47 G C 1.075 175.984 174.900 0.014 0.000 0.998 47 G CA -0.390 44.735 45.100 0.042 0.000 0.656 47 G HN 1.225 nan 8.290 nan 0.000 0.490 48 G N 0.133 108.919 108.800 -0.024 0.000 2.187 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 48 G C 0.231 175.107 174.900 -0.040 0.000 1.000 48 G CA 1.452 46.526 45.100 -0.043 0.000 0.718 48 G HN 0.941 nan 8.290 nan 0.000 0.519 49 E N -0.625 119.573 120.200 -0.004 0.000 2.392 49 E HA 0.513 4.863 4.350 -0.000 0.000 0.256 49 E C 1.563 178.127 176.600 -0.059 0.000 1.145 49 E CA -0.042 56.359 56.400 0.002 0.000 0.929 49 E CB 0.527 30.271 29.700 0.073 0.000 0.998 49 E HN 0.414 nan 8.360 nan 0.000 0.442 50 A N 1.865 124.644 122.820 -0.069 0.000 2.239 50 A HA -0.115 4.205 4.320 -0.000 0.000 0.209 50 A C 0.931 178.406 177.584 -0.182 0.000 1.171 50 A CA 0.977 52.923 52.037 -0.152 0.000 0.768 50 A CB -0.375 18.572 19.000 -0.087 0.000 0.790 50 A HN 0.573 nan 8.150 nan 0.000 0.478 51 D N -0.970 119.411 120.400 -0.032 0.000 2.340 51 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 51 D C 0.059 176.413 176.300 0.090 0.000 1.081 51 D CA -0.030 54.030 54.000 0.100 0.000 0.842 51 D CB -0.375 40.534 40.800 0.181 0.000 0.934 51 D HN 0.102 nan 8.370 nan 0.000 0.511 52 V N 0.782 120.597 119.914 -0.166 0.000 2.481 52 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 52 V C -0.596 175.230 176.094 -0.447 0.000 1.042 52 V CA -0.614 61.569 62.300 -0.194 0.000 0.928 52 V CB 0.903 32.579 31.823 -0.246 0.000 0.986 52 V HN -0.073 nan 8.190 nan 0.000 0.462 53 F N 3.771 123.684 119.950 -0.061 0.000 2.551 53 F HA 0.647 5.174 4.527 -0.000 0.000 0.316 53 F C -0.023 175.753 175.800 -0.040 0.000 1.089 53 F CA -0.744 57.234 58.000 -0.037 0.000 0.915 53 F CB 1.755 40.741 39.000 -0.024 0.000 1.186 53 F HN 0.223 nan 8.300 nan 0.000 0.456 54 I N 2.031 122.673 120.570 0.120 0.000 2.354 54 I HA 0.758 4.928 4.170 -0.000 0.000 0.292 54 I C 0.375 176.545 176.117 0.088 0.000 0.989 54 I CA -0.072 61.266 61.300 0.063 0.000 1.188 54 I CB 1.245 39.254 38.000 0.016 0.000 1.342 54 I HN 0.764 nan 8.210 nan 0.000 0.457 55 G N 4.116 112.958 108.800 0.070 0.000 2.772 55 G HA2 0.362 4.322 3.960 -0.000 0.000 0.284 55 G HA3 0.362 4.322 3.960 -0.000 0.000 0.284 55 G C -2.078 172.849 174.900 0.046 0.000 1.217 55 G CA -0.171 44.970 45.100 0.068 0.000 0.831 55 G HN 0.441 nan 8.290 nan 0.000 0.523 56 D N 0.037 120.462 120.400 0.042 0.000 2.613 56 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 56 D C 1.508 177.816 176.300 0.012 0.000 1.365 56 D CA -0.496 53.517 54.000 0.022 0.000 0.976 56 D CB 1.428 42.233 40.800 0.008 0.000 1.415 56 D HN 0.483 nan 8.370 nan 0.000 0.589 57 I N 0.969 121.548 120.570 0.015 0.000 2.567 57 I HA -0.127 4.043 4.170 -0.000 0.000 0.257 57 I C 1.646 177.728 176.117 -0.058 0.000 1.184 57 I CA 1.379 62.675 61.300 -0.006 0.000 1.451 57 I CB -0.463 37.545 38.000 0.012 0.000 1.089 57 I HN 0.261 nan 8.210 nan 0.000 0.441 58 T N -2.060 112.463 114.554 -0.052 0.000 2.985 58 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 58 T C 0.891 175.545 174.700 -0.077 0.000 1.076 58 T CA 0.597 62.649 62.100 -0.079 0.000 1.135 58 T CB -0.443 68.387 68.868 -0.063 0.000 0.890 58 T HN 0.367 nan 8.240 nan 0.000 0.480 59 D N 1.183 121.552 120.400 -0.051 0.000 2.500 59 D HA 0.622 5.262 4.640 -0.000 0.000 0.219 59 D C 1.326 177.595 176.300 -0.052 0.000 1.137 59 D CA -0.071 53.902 54.000 -0.046 0.000 0.946 59 D CB 0.725 41.510 40.800 -0.024 0.000 1.022 59 D HN 0.234 nan 8.370 nan 0.000 0.518 60 A N 3.601 126.374 122.820 -0.080 0.000 1.940 60 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 60 A C 1.933 179.472 177.584 -0.076 0.000 1.190 60 A CA 1.817 53.794 52.037 -0.100 0.000 0.647 60 A CB -0.389 18.538 19.000 -0.122 0.000 0.821 60 A HN 0.609 nan 8.150 nan 0.000 0.457 61 D N -0.071 120.297 120.400 -0.053 0.000 2.097 61 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 61 D C 2.325 178.619 176.300 -0.010 0.000 0.989 61 D CA 2.020 56.000 54.000 -0.033 0.000 0.827 61 D CB -0.222 40.564 40.800 -0.024 0.000 0.966 61 D HN 0.511 nan 8.370 nan 0.000 0.456 62 S N 0.491 116.190 115.700 -0.001 0.000 2.440 62 S HA -0.200 4.270 4.470 -0.000 0.000 0.240 62 S C 2.189 176.820 174.600 0.051 0.000 1.014 62 S CA 1.407 59.621 58.200 0.024 0.000 0.980 62 S CB -0.980 62.233 63.200 0.022 0.000 0.775 62 S HN 0.591 nan 8.310 nan 0.000 0.499 63 I N -2.288 118.313 120.570 0.052 0.000 3.883 63 I HA 0.268 4.438 4.170 -0.000 0.000 0.326 63 I C 1.582 177.804 176.117 0.175 0.000 1.283 63 I CA -0.107 61.276 61.300 0.138 0.000 1.161 63 I CB -0.345 37.771 38.000 0.192 0.000 1.012 63 I HN 0.004 nan 8.210 nan 0.000 0.421 64 N N 2.724 121.462 118.700 0.065 0.000 2.166 64 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 64 N C -0.647 174.886 175.510 0.039 0.000 1.019 64 N CA 1.564 54.647 53.050 0.054 0.000 0.856 64 N CB -1.396 37.092 38.487 0.002 0.000 0.993 64 N HN 0.367 nan 8.380 nan 0.000 0.426 65 P HA -0.046 nan 4.420 nan 0.000 0.215 65 P C 1.169 178.237 177.300 -0.387 0.000 1.153 65 P CA 1.427 64.442 63.100 -0.141 0.000 0.853 65 P CB -0.059 31.599 31.700 -0.070 0.000 0.788 66 A N -1.558 121.049 122.820 -0.356 0.000 1.972 66 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 66 A C 1.720 179.044 177.584 -0.432 0.000 1.169 66 A CA 1.350 53.050 52.037 -0.562 0.000 0.635 66 A CB -1.728 17.099 19.000 -0.289 0.000 0.810 66 A HN 0.129 nan 8.150 nan 0.000 0.446 67 F N 0.528 120.360 119.950 -0.196 0.000 2.811 67 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 67 F C 1.054 176.789 175.800 -0.108 0.000 1.151 67 F CA 0.186 58.114 58.000 -0.120 0.000 1.412 67 F CB -0.037 38.917 39.000 -0.077 0.000 1.113 67 F HN 0.255 nan 8.300 nan 0.000 0.579 68 Q N 0.254 120.046 119.800 -0.013 0.000 2.311 68 Q HA 0.244 4.584 4.340 -0.000 0.000 0.272 68 Q C 1.322 177.303 176.000 -0.033 0.000 1.012 68 Q CA 0.561 56.352 55.803 -0.021 0.000 0.891 68 Q CB 0.541 29.248 28.738 -0.051 0.000 1.201 68 Q HN 0.462 nan 8.270 nan 0.000 0.391 69 G N 2.864 111.665 108.800 0.001 0.000 2.296 69 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.282 69 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.282 69 G C 0.260 175.161 174.900 0.001 0.000 1.014 69 G CA 0.710 45.813 45.100 0.004 0.000 0.812 69 G HN 0.726 nan 8.290 nan 0.000 0.508 70 I N -3.745 116.824 120.570 -0.000 0.000 2.638 70 I HA 0.508 4.678 4.170 -0.000 0.000 0.286 70 I C 0.679 176.807 176.117 0.018 0.000 1.088 70 I CA -0.727 60.563 61.300 -0.016 0.000 1.397 70 I CB 0.821 38.776 38.000 -0.074 0.000 1.414 70 I HN -0.136 nan 8.210 nan 0.000 0.566 71 D N 3.512 123.922 120.400 0.017 0.000 2.338 71 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 71 D C 0.576 176.904 176.300 0.047 0.000 0.967 71 D CA 0.769 54.792 54.000 0.039 0.000 0.896 71 D CB 0.643 41.472 40.800 0.048 0.000 1.028 71 D HN 0.729 nan 8.370 nan 0.000 0.493 72 A N 0.313 123.139 122.820 0.010 0.000 2.423 72 A HA 0.665 4.985 4.320 -0.000 0.000 0.304 72 A C -1.574 175.969 177.584 -0.068 0.000 1.104 72 A CA -0.482 51.542 52.037 -0.022 0.000 0.757 72 A CB 1.878 20.827 19.000 -0.084 0.000 1.313 72 A HN 0.094 nan 8.150 nan 0.000 0.423 73 L N 1.395 122.576 121.223 -0.070 0.000 2.436 73 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 73 L C -1.477 175.348 176.870 -0.076 0.000 0.974 73 L CA -0.319 54.482 54.840 -0.065 0.000 0.826 73 L CB 2.171 44.258 42.059 0.047 0.000 1.291 73 L HN 0.451 nan 8.230 nan 0.000 0.406 74 V N 6.265 126.128 119.914 -0.085 0.000 2.417 74 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 74 V C 0.111 176.200 176.094 -0.007 0.000 1.024 74 V CA -0.407 61.857 62.300 -0.059 0.000 0.861 74 V CB 1.558 33.333 31.823 -0.081 0.000 0.985 74 V HN 0.589 nan 8.190 nan 0.000 0.436 75 I N 6.150 126.739 120.570 0.032 0.000 2.297 75 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 75 I C 0.199 176.342 176.117 0.044 0.000 1.033 75 I CA 0.013 61.349 61.300 0.060 0.000 1.253 75 I CB 1.048 39.105 38.000 0.096 0.000 1.396 75 I HN 0.521 nan 8.210 nan 0.000 0.476 76 L N 6.027 127.272 121.223 0.036 0.000 3.289 76 L HA 0.147 4.487 4.340 -0.000 0.000 0.291 76 L C 0.684 177.575 176.870 0.034 0.000 1.279 76 L CA -0.080 54.778 54.840 0.030 0.000 1.025 76 L CB 0.579 42.650 42.059 0.020 0.000 1.413 76 L HN 0.632 nan 8.230 nan 0.000 0.593 77 T N -3.090 111.491 114.554 0.046 0.000 2.882 77 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 77 T C 0.080 174.811 174.700 0.052 0.000 1.014 77 T CA -0.509 61.618 62.100 0.046 0.000 1.049 77 T CB 2.269 71.169 68.868 0.052 0.000 1.001 77 T HN 0.048 nan 8.240 nan 0.000 0.525 78 S N -0.532 115.199 115.700 0.053 0.000 2.547 78 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 78 S C -0.718 173.931 174.600 0.082 0.000 1.150 78 S CA -0.513 57.728 58.200 0.068 0.000 0.850 78 S CB 1.035 64.271 63.200 0.061 0.000 1.118 78 S HN 1.262 nan 8.310 nan 0.000 0.461 79 A N 1.922 124.812 122.820 0.116 0.000 2.386 79 A HA 0.685 5.005 4.320 -0.000 0.000 0.248 79 A C -0.632 177.089 177.584 0.228 0.000 1.082 79 A CA -0.248 51.899 52.037 0.182 0.000 0.789 79 A CB 0.391 19.497 19.000 0.177 0.000 1.025 79 A HN 0.984 nan 8.150 nan 0.000 0.490 80 V N 4.969 124.995 119.914 0.186 0.000 2.509 80 V HA 0.320 4.440 4.120 -0.000 0.000 0.289 80 V C -2.111 173.874 176.094 -0.182 0.000 1.026 80 V CA -0.865 61.441 62.300 0.010 0.000 0.872 80 V CB 1.483 33.308 31.823 0.003 0.000 1.017 80 V HN 0.963 nan 8.190 nan 0.000 0.436 81 P HA 0.538 nan 4.420 nan 0.000 0.318 81 P C -0.970 176.189 177.300 -0.236 0.000 1.309 81 P CA -0.537 62.161 63.100 -0.670 0.000 0.736 81 P CB 0.969 31.922 31.700 -1.246 0.000 1.440 82 K N -1.186 119.131 120.400 -0.137 0.000 2.523 82 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 82 K C -0.607 175.941 176.600 -0.087 0.000 0.932 82 K CA -0.770 55.489 56.287 -0.046 0.000 0.812 82 K CB 1.957 34.418 32.500 -0.064 0.000 1.326 82 K HN 0.339 nan 8.250 nan 0.000 0.433 83 M N 4.140 123.631 119.600 -0.182 0.000 2.685 83 M HA -0.019 4.461 4.480 -0.000 0.000 0.344 83 M C 0.449 176.563 176.300 -0.310 0.000 1.754 83 M CA 0.607 55.591 55.300 -0.527 0.000 1.263 83 M CB -0.058 32.287 32.600 -0.424 0.000 2.042 83 M HN 0.491 nan 8.290 nan 0.000 0.459 96 E N 1.998 122.095 120.200 -0.170 0.000 2.313 96 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 96 E C -1.021 175.401 176.600 -0.297 0.000 1.038 96 E CA -0.450 55.899 56.400 -0.086 0.000 0.863 96 E CB 0.709 30.405 29.700 -0.007 0.000 1.060 96 E HN 0.196 nan 8.360 nan 0.000 0.402 97 F N 3.310 123.244 119.950 -0.026 0.000 2.522 97 F HA 0.452 4.979 4.527 -0.000 0.000 0.324 97 F C 0.094 175.841 175.800 -0.089 0.000 1.077 97 F CA -0.881 57.063 58.000 -0.094 0.000 0.944 97 F CB 1.353 40.262 39.000 -0.151 0.000 1.175 97 F HN 0.336 nan 8.300 nan 0.000 0.468 98 I N -0.640 119.933 120.570 0.006 0.000 2.647 98 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 98 I C -1.621 174.362 176.117 -0.223 0.000 1.078 98 I CA -0.808 60.491 61.300 -0.002 0.000 1.048 98 I CB 2.154 40.182 38.000 0.047 0.000 1.239 98 I HN 0.285 nan 8.210 nan 0.000 0.421 99 F N 2.039 121.817 119.950 -0.286 0.000 2.399 99 F HA 0.453 4.980 4.527 -0.000 0.000 0.328 99 F C 0.775 176.371 175.800 -0.340 0.000 1.084 99 F CA -0.251 57.429 58.000 -0.534 0.000 1.053 99 F CB 1.114 39.293 39.000 -1.368 0.000 1.209 99 F HN 0.537 nan 8.300 nan 0.000 0.502 100 E N 1.606 121.798 120.200 -0.014 0.000 2.392 100 E HA 0.029 4.379 4.350 -0.000 0.000 0.264 100 E C -0.760 175.949 176.600 0.181 0.000 1.024 100 E CA -0.177 56.266 56.400 0.070 0.000 0.903 100 E CB 0.244 29.971 29.700 0.046 0.000 0.963 100 E HN 0.307 nan 8.360 nan 0.000 0.432 101 D N 2.518 123.060 120.400 0.236 0.000 2.525 101 D HA 0.114 4.754 4.640 -0.000 0.000 0.235 101 D C 1.146 177.568 176.300 0.205 0.000 1.137 101 D CA 1.559 55.727 54.000 0.281 0.000 0.868 101 D CB 0.804 41.694 40.800 0.150 0.000 1.180 101 D HN 0.696 nan 8.370 nan 0.000 0.465 102 G N 2.688 111.616 108.800 0.213 0.000 2.347 102 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.247 102 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.247 102 G C 0.783 175.760 174.900 0.128 0.000 1.037 102 G CA 0.325 45.492 45.100 0.112 0.000 0.622 102 G HN 0.510 nan 8.290 nan 0.000 0.521 103 Q N 0.796 120.697 119.800 0.168 0.000 3.041 103 Q HA 0.608 4.948 4.340 -0.000 0.000 0.372 103 Q C -0.559 175.459 176.000 0.029 0.000 1.241 103 Q CA -0.414 55.439 55.803 0.084 0.000 1.010 103 Q CB -0.406 28.371 28.738 0.066 0.000 1.467 103 Q HN 0.528 nan 8.270 nan 0.000 0.462 104 Y N -0.603 119.610 120.300 -0.146 0.000 2.432 104 Y HA 0.297 4.847 4.550 -0.000 0.000 0.322 104 Y C -1.322 174.302 175.900 -0.461 0.000 1.246 104 Y CA -2.425 55.439 58.100 -0.393 0.000 1.268 104 Y CB 0.796 39.028 38.460 -0.381 0.000 1.276 104 Y HN 0.292 nan 8.280 nan 0.000 0.499 105 P HA -0.227 nan 4.420 nan 0.000 0.215 105 P C 1.289 178.416 177.300 -0.288 0.000 1.157 105 P CA 2.047 64.986 63.100 -0.269 0.000 0.874 105 P CB 0.285 31.908 31.700 -0.128 0.000 0.790 106 E N -0.614 119.141 120.200 -0.741 0.000 2.097 106 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 106 E C 1.927 178.246 176.600 -0.469 0.000 1.000 106 E CA 1.472 57.211 56.400 -1.101 0.000 0.804 106 E CB -0.134 28.708 29.700 -1.430 0.000 0.740 106 E HN 0.232 nan 8.360 nan 0.000 0.454 107 Q N -0.712 118.890 119.800 -0.330 0.000 2.137 107 Q HA -0.042 4.298 4.340 -0.000 0.000 0.198 107 Q C 2.064 177.962 176.000 -0.170 0.000 0.960 107 Q CA 1.052 56.717 55.803 -0.231 0.000 0.847 107 Q CB 0.309 28.962 28.738 -0.142 0.000 0.915 107 Q HN 0.150 nan 8.270 nan 0.000 0.448 108 V N 0.515 120.358 119.914 -0.117 0.000 2.374 108 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 108 V C 1.297 177.384 176.094 -0.012 0.000 1.034 108 V CA 1.632 63.898 62.300 -0.056 0.000 1.037 108 V CB -0.207 31.602 31.823 -0.022 0.000 0.682 108 V HN 0.300 nan 8.190 nan 0.000 0.463 109 D N -1.494 118.928 120.400 0.037 0.000 2.240 109 D HA -0.102 4.538 4.640 -0.000 0.000 0.206 109 D C 1.698 178.149 176.300 0.252 0.000 0.963 109 D CA 0.913 54.995 54.000 0.137 0.000 0.863 109 D CB 0.246 41.148 40.800 0.170 0.000 0.973 109 D HN 0.629 nan 8.370 nan 0.000 0.501 110 W N 0.891 122.201 121.300 0.017 0.000 2.720 110 W HA -0.058 4.601 4.660 -0.000 0.000 0.301 110 W C 1.653 178.127 176.519 -0.075 0.000 1.097 110 W CA -0.034 57.332 57.345 0.035 0.000 1.573 110 W CB -0.092 29.455 29.460 0.145 0.000 1.160 110 W HN -0.282 nan 8.180 nan 0.000 0.520 111 I N 2.171 122.351 120.570 -0.650 0.000 2.179 111 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 111 I C 2.855 178.695 176.117 -0.460 0.000 1.088 111 I CA 1.969 62.795 61.300 -0.790 0.000 1.357 111 I CB -2.149 35.538 38.000 -0.523 0.000 1.051 111 I HN 0.169 nan 8.210 nan 0.000 0.409 112 G N 0.046 108.692 108.800 -0.258 0.000 2.450 112 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 112 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 112 G C 1.589 176.414 174.900 -0.125 0.000 1.130 112 G CA 0.440 45.447 45.100 -0.154 0.000 0.760 112 G HN 0.469 nan 8.290 nan 0.000 0.557 113 Q N -0.444 119.296 119.800 -0.101 0.000 2.212 113 Q HA 0.069 4.409 4.340 -0.000 0.000 0.199 113 Q C 2.433 178.389 176.000 -0.074 0.000 0.950 113 Q CA 0.874 56.672 55.803 -0.008 0.000 0.863 113 Q CB -0.039 28.771 28.738 0.120 0.000 0.944 113 Q HN 0.529 nan 8.270 nan 0.000 0.465 114 K N 0.945 121.148 120.400 -0.328 0.000 2.057 114 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 114 K C 1.520 177.957 176.600 -0.271 0.000 1.049 114 K CA 1.352 57.368 56.287 -0.452 0.000 0.931 114 K CB 0.129 31.945 32.500 -1.141 0.000 0.714 114 K HN 0.094 nan 8.250 nan 0.000 0.440 115 N N 1.142 119.660 118.700 -0.304 0.000 2.142 115 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 115 N C 1.760 177.073 175.510 -0.327 0.000 1.023 115 N CA 1.350 54.236 53.050 -0.273 0.000 0.852 115 N CB -0.216 38.123 38.487 -0.246 0.000 0.998 115 N HN 0.393 nan 8.380 nan 0.000 0.424 116 Q N 0.253 119.905 119.800 -0.247 0.000 2.124 116 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 116 Q C 2.057 177.919 176.000 -0.231 0.000 0.977 116 Q CA 0.892 56.514 55.803 -0.302 0.000 0.850 116 Q CB -0.051 28.784 28.738 0.162 0.000 0.901 116 Q HN 0.405 nan 8.270 nan 0.000 0.429 117 I N 0.864 121.413 120.570 -0.034 0.000 2.233 117 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 117 I C 1.566 177.686 176.117 0.005 0.000 1.093 117 I CA 0.903 62.247 61.300 0.073 0.000 1.380 117 I CB -0.199 37.932 38.000 0.219 0.000 1.067 117 I HN 0.101 nan 8.210 nan 0.000 0.413 118 D N 1.275 121.658 120.400 -0.028 0.000 2.123 118 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 118 D C 2.261 178.477 176.300 -0.141 0.000 0.992 118 D CA 1.678 55.649 54.000 -0.049 0.000 0.833 118 D CB -0.249 40.513 40.800 -0.063 0.000 0.954 118 D HN 0.347 nan 8.370 nan 0.000 0.455 119 A N 0.934 123.558 122.820 -0.328 0.000 1.930 119 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 119 A C 2.297 179.754 177.584 -0.212 0.000 1.175 119 A CA 2.058 53.851 52.037 -0.407 0.000 0.627 119 A CB -0.640 17.826 19.000 -0.890 0.000 0.815 119 A HN 0.233 nan 8.150 nan 0.000 0.443 120 A N -0.256 122.483 122.820 -0.135 0.000 1.969 120 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 120 A C 2.079 179.733 177.584 0.116 0.000 1.169 120 A CA 1.728 53.911 52.037 0.245 0.000 0.635 120 A CB -0.335 18.883 19.000 0.363 0.000 0.810 120 A HN 0.545 nan 8.150 nan 0.000 0.445 121 K N -0.584 119.845 120.400 0.047 0.000 2.167 121 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 121 K C 1.709 178.323 176.600 0.023 0.000 1.052 121 K CA 1.024 57.333 56.287 0.038 0.000 0.956 121 K CB -0.118 32.395 32.500 0.022 0.000 0.735 121 K HN 0.287 nan 8.250 nan 0.000 0.451 122 V N 1.220 121.136 119.914 0.002 0.000 2.548 122 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 122 V C 2.157 178.263 176.094 0.020 0.000 1.055 122 V CA 1.926 64.226 62.300 -0.000 0.000 1.065 122 V CB -0.374 31.436 31.823 -0.023 0.000 0.681 122 V HN 0.313 nan 8.190 nan 0.000 0.462 123 A N -0.533 122.313 122.820 0.044 0.000 2.119 123 A HA 0.323 4.643 4.320 -0.000 0.000 0.217 123 A C 1.909 179.526 177.584 0.055 0.000 1.153 123 A CA 1.224 53.298 52.037 0.062 0.000 0.692 123 A CB -0.394 18.675 19.000 0.115 0.000 0.799 123 A HN 1.261 nan 8.150 nan 0.000 0.458 124 G N -1.546 107.287 108.800 0.054 0.000 2.135 124 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.183 124 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.183 124 G C 0.210 175.145 174.900 0.059 0.000 1.004 124 G CA 0.040 45.168 45.100 0.047 0.000 0.677 124 G HN 1.057 nan 8.290 nan 0.000 0.512 125 V N -0.260 119.702 119.914 0.080 0.000 2.788 125 V HA 0.404 4.523 4.120 -0.000 0.000 0.307 125 V C 1.462 177.608 176.094 0.086 0.000 1.069 125 V CA 1.350 63.705 62.300 0.091 0.000 1.173 125 V CB 1.078 32.978 31.823 0.128 0.000 0.925 125 V HN 0.378 nan 8.190 nan 0.000 0.492 126 K N 3.616 124.072 120.400 0.093 0.000 2.354 126 K HA 0.287 4.607 4.320 -0.000 0.000 0.194 126 K C 0.140 176.828 176.600 0.146 0.000 1.045 126 K CA 0.501 56.842 56.287 0.090 0.000 1.026 126 K CB 0.082 32.623 32.500 0.069 0.000 0.866 126 K HN 0.835 nan 8.250 nan 0.000 0.530 127 H N -0.832 118.262 119.070 0.040 0.000 3.087 127 H HA 0.385 4.941 4.556 -0.000 0.000 0.348 127 H C -1.469 173.897 175.328 0.063 0.000 1.092 127 H CA -0.670 55.403 56.048 0.042 0.000 1.285 127 H CB 1.061 30.831 29.762 0.013 0.000 1.875 127 H HN -0.136 nan 8.280 nan 0.000 0.512 128 I N 5.872 126.629 120.570 0.312 0.000 2.389 128 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 128 I C -0.536 175.652 176.117 0.118 0.000 0.999 128 I CA -0.933 60.457 61.300 0.150 0.000 1.129 128 I CB 1.854 39.976 38.000 0.203 0.000 1.288 128 I HN 0.219 nan 8.210 nan 0.000 0.444 129 V N 7.110 126.999 119.914 -0.041 0.000 2.483 129 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 129 V C -0.245 175.881 176.094 0.053 0.000 1.035 129 V CA -0.655 61.641 62.300 -0.006 0.000 0.896 129 V CB 2.264 34.023 31.823 -0.107 0.000 0.986 129 V HN 0.478 nan 8.190 nan 0.000 0.447 130 V N 5.724 125.691 119.914 0.088 0.000 2.823 130 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 130 V C -0.837 175.278 176.094 0.035 0.000 1.072 130 V CA -0.356 61.989 62.300 0.076 0.000 0.937 130 V CB 2.558 34.448 31.823 0.111 0.000 1.013 130 V HN 0.609 nan 8.190 nan 0.000 0.430 131 V N 6.070 125.999 119.914 0.025 0.000 2.459 131 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 131 V C 0.680 176.775 176.094 0.003 0.000 1.029 131 V CA 0.662 62.959 62.300 -0.004 0.000 0.874 131 V CB 0.961 32.785 31.823 0.001 0.000 0.985 131 V HN 1.147 nan 8.190 nan 0.000 0.438 132 G N 3.167 111.952 108.800 -0.026 0.000 3.214 132 G HA2 0.796 4.756 3.960 -0.000 0.000 0.188 132 G HA3 0.796 4.756 3.960 -0.000 0.000 0.188 132 G C -0.794 174.080 174.900 -0.043 0.000 1.126 132 G CA -0.176 44.914 45.100 -0.017 0.000 0.796 132 G HN 0.787 nan 8.290 nan 0.000 0.631 133 S N -0.707 114.959 115.700 -0.058 0.000 2.541 133 S HA 0.581 5.051 4.470 -0.000 0.000 0.271 133 S C -0.297 174.250 174.600 -0.088 0.000 1.133 133 S CA -0.700 57.458 58.200 -0.069 0.000 0.876 133 S CB 1.752 64.908 63.200 -0.074 0.000 1.105 133 S HN 0.597 nan 8.310 nan 0.000 0.470 134 M N 1.674 121.231 119.600 -0.072 0.000 2.228 134 M HA 0.381 4.861 4.480 -0.000 0.000 0.303 134 M C 1.544 177.792 176.300 -0.088 0.000 1.099 134 M CA 1.697 56.962 55.300 -0.059 0.000 1.171 134 M CB -0.158 32.431 32.600 -0.019 0.000 1.412 134 M HN 1.274 nan 8.290 nan 0.000 0.447 135 G N 0.096 108.869 108.800 -0.045 0.000 2.307 135 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.210 135 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.210 135 G C 0.913 175.795 174.900 -0.029 0.000 1.005 135 G CA 0.127 45.217 45.100 -0.016 0.000 0.634 135 G HN 0.991 nan 8.290 nan 0.000 0.496 136 G N 0.870 109.623 108.800 -0.078 0.000 2.568 136 G HA2 0.010 3.970 3.960 -0.000 0.000 0.220 136 G HA3 0.010 3.970 3.960 -0.000 0.000 0.220 136 G C 1.814 176.696 174.900 -0.029 0.000 1.104 136 G CA 2.599 47.663 45.100 -0.060 0.000 0.738 136 G HN 1.618 nan 8.290 nan 0.000 0.574 137 T N -2.736 111.809 114.554 -0.014 0.000 3.055 137 T HA 0.033 4.382 4.350 -0.000 0.000 0.265 137 T C 0.976 175.684 174.700 0.013 0.000 1.111 137 T CA 0.499 62.599 62.100 -0.001 0.000 1.118 137 T CB 0.106 68.976 68.868 0.003 0.000 0.909 137 T HN 0.151 nan 8.240 nan 0.000 0.501 138 N N 1.952 120.671 118.700 0.033 0.000 2.524 138 N HA 0.313 5.053 4.740 -0.000 0.000 0.261 138 N C -2.212 173.325 175.510 0.045 0.000 0.998 138 N CA -2.323 50.750 53.050 0.038 0.000 0.915 138 N CB 2.318 40.835 38.487 0.050 0.000 1.187 138 N HN -0.015 nan 8.380 nan 0.000 0.507 139 P HA -0.015 nan 4.420 nan 0.000 0.228 139 P C -0.083 177.232 177.300 0.024 0.000 1.151 139 P CA 0.849 63.946 63.100 -0.005 0.000 0.770 139 P CB 0.574 32.251 31.700 -0.040 0.000 0.786 140 D N -2.060 118.360 120.400 0.032 0.000 2.340 140 D HA -0.052 4.588 4.640 -0.000 0.000 0.220 140 D C 0.905 177.231 176.300 0.045 0.000 1.039 140 D CA 0.172 54.188 54.000 0.027 0.000 0.866 140 D CB -0.683 40.119 40.800 0.003 0.000 0.913 140 D HN 0.290 nan 8.370 nan 0.000 0.523 141 H N 2.033 121.097 119.070 -0.010 0.000 3.173 141 H HA -0.061 4.495 4.556 -0.000 0.000 0.311 141 H C -1.439 173.888 175.328 -0.002 0.000 0.972 141 H CA -0.572 55.471 56.048 -0.008 0.000 1.384 141 H CB 1.329 31.084 29.762 -0.011 0.000 1.349 141 H HN -0.129 nan 8.280 nan 0.000 0.582 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C 1.994 179.392 177.300 0.162 0.000 1.151 142 P CA 1.081 64.222 63.100 0.070 0.000 0.849 142 P CB 0.143 31.825 31.700 -0.030 0.000 0.787 143 L N -0.967 120.457 121.223 0.334 0.000 2.129 143 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 143 L C 2.017 178.954 176.870 0.111 0.000 1.087 143 L CA 1.397 56.316 54.840 0.132 0.000 0.757 143 L CB -0.763 41.294 42.059 -0.003 0.000 0.896 143 L HN 0.085 nan 8.230 nan 0.000 0.434 144 N N 0.045 118.825 118.700 0.132 0.000 2.331 144 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 144 N C 1.566 177.161 175.510 0.143 0.000 1.019 144 N CA 1.005 54.127 53.050 0.120 0.000 0.881 144 N CB 0.027 38.564 38.487 0.084 0.000 0.972 144 N HN 0.433 nan 8.380 nan 0.000 0.435 145 K N 0.384 120.859 120.400 0.125 0.000 2.365 145 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 145 K C 0.372 177.062 176.600 0.150 0.000 1.042 145 K CA -0.038 56.325 56.287 0.127 0.000 0.987 145 K CB 0.286 32.843 32.500 0.094 0.000 0.779 145 K HN 0.100 nan 8.250 nan 0.000 0.484 146 L N 1.777 123.070 121.223 0.117 0.000 2.615 146 L HA -0.039 4.301 4.340 -0.000 0.000 0.271 146 L C 1.104 178.138 176.870 0.273 0.000 1.183 146 L CA 0.430 55.316 54.840 0.076 0.000 0.933 146 L CB -0.283 41.687 42.059 -0.149 0.000 1.199 146 L HN 0.499 nan 8.230 nan 0.000 0.487 147 G N 3.497 112.473 108.800 0.294 0.000 2.233 147 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.270 147 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.270 147 G C 0.718 175.904 174.900 0.475 0.000 1.011 147 G CA 0.706 46.052 45.100 0.409 0.000 0.762 147 G HN 1.025 nan 8.290 nan 0.000 0.511 148 N N -1.691 117.209 118.700 0.334 0.000 2.708 148 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 148 N C 1.481 177.183 175.510 0.319 0.000 1.017 148 N CA 2.210 55.425 53.050 0.276 0.000 0.742 148 N CB -1.102 37.515 38.487 0.218 0.000 0.943 148 N HN 1.176 nan 8.380 nan 0.000 0.539 149 G N -0.210 108.815 108.800 0.375 0.000 2.662 149 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.212 149 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.212 149 G C 0.465 175.511 174.900 0.242 0.000 1.141 149 G CA 0.327 45.532 45.100 0.174 0.000 0.797 149 G HN 0.527 nan 8.290 nan 0.000 0.531 150 N N -0.287 118.559 118.700 0.244 0.000 2.738 150 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 150 N C 1.139 176.773 175.510 0.208 0.000 1.047 150 N CA 0.746 53.902 53.050 0.177 0.000 0.707 150 N CB -1.225 37.340 38.487 0.130 0.000 0.937 150 N HN 0.505 nan 8.380 nan 0.000 0.545 151 I N -0.061 120.628 120.570 0.199 0.000 2.264 151 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 151 I C 2.004 178.193 176.117 0.120 0.000 1.111 151 I CA 1.386 62.798 61.300 0.187 0.000 1.382 151 I CB 0.118 38.237 38.000 0.198 0.000 1.060 151 I HN 0.314 nan 8.210 nan 0.000 0.418 152 L N -0.451 120.789 121.223 0.028 0.000 2.109 152 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 152 L C 2.473 179.316 176.870 -0.044 0.000 1.086 152 L CA 0.671 55.491 54.840 -0.032 0.000 0.760 152 L CB -0.585 41.404 42.059 -0.116 0.000 0.910 152 L HN 0.123 nan 8.230 nan 0.000 0.437 153 V N -1.155 118.695 119.914 -0.107 0.000 2.307 153 V HA -0.260 3.859 4.120 -0.000 0.000 0.245 153 V C 2.031 177.943 176.094 -0.303 0.000 1.045 153 V CA 1.909 64.049 62.300 -0.267 0.000 1.024 153 V CB -0.615 30.936 31.823 -0.453 0.000 0.651 153 V HN 0.501 nan 8.190 nan 0.000 0.449 154 W N 0.129 121.416 121.300 -0.022 0.000 2.467 154 W HA -0.004 4.656 4.660 -0.000 0.000 0.275 154 W C 2.494 179.050 176.519 0.061 0.000 1.239 154 W CA 0.607 57.952 57.345 -0.000 0.000 1.266 154 W CB -0.140 29.358 29.460 0.064 0.000 1.112 154 W HN 0.093 nan 8.180 nan 0.000 0.576 155 K N 0.398 120.937 120.400 0.233 0.000 2.057 155 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 155 K C 2.090 178.782 176.600 0.153 0.000 1.050 155 K CA 1.139 57.539 56.287 0.189 0.000 0.935 155 K CB -0.274 32.294 32.500 0.113 0.000 0.715 155 K HN 0.042 nan 8.250 nan 0.000 0.439 156 R N 1.605 122.154 120.500 0.083 0.000 2.120 156 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 156 R C 2.145 178.513 176.300 0.114 0.000 1.123 156 R CA 1.533 57.699 56.100 0.110 0.000 0.975 156 R CB 0.032 30.365 30.300 0.055 0.000 0.866 156 R HN 0.009 nan 8.270 nan 0.000 0.446 157 K N -0.167 120.208 120.400 -0.042 0.000 2.057 157 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 157 K C 1.882 178.419 176.600 -0.105 0.000 1.049 157 K CA 1.330 57.463 56.287 -0.256 0.000 0.931 157 K CB -0.107 32.050 32.500 -0.572 0.000 0.714 157 K HN 0.245 nan 8.250 nan 0.000 0.440 158 A N 1.393 124.356 122.820 0.238 0.000 1.873 158 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 158 A C 1.815 179.621 177.584 0.371 0.000 1.186 158 A CA 1.629 53.984 52.037 0.529 0.000 0.616 158 A CB -0.477 18.828 19.000 0.508 0.000 0.823 158 A HN 0.453 nan 8.150 nan 0.000 0.442 159 E N -0.958 119.410 120.200 0.280 0.000 2.085 159 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 159 E C 2.240 179.022 176.600 0.304 0.000 0.994 159 E CA 1.536 58.114 56.400 0.297 0.000 0.801 159 E CB -0.129 29.766 29.700 0.325 0.000 0.743 159 E HN 0.683 nan 8.360 nan 0.000 0.453 160 Q N 0.145 120.056 119.800 0.185 0.000 2.083 160 Q HA -0.193 4.147 4.340 -0.000 0.000 0.198 160 Q C 1.850 177.762 176.000 -0.147 0.000 0.969 160 Q CA 1.356 56.961 55.803 -0.330 0.000 0.838 160 Q CB -0.473 27.973 28.738 -0.486 0.000 0.900 160 Q HN 0.396 nan 8.270 nan 0.000 0.436 161 Y N 0.103 120.358 120.300 -0.074 0.000 2.151 161 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 161 Y C 1.824 177.733 175.900 0.015 0.000 1.166 161 Y CA 1.832 59.960 58.100 0.047 0.000 1.163 161 Y CB -0.390 38.273 38.460 0.338 0.000 0.974 161 Y HN 0.314 nan 8.280 nan 0.000 0.511 162 L N 0.412 121.662 121.223 0.044 0.000 2.093 162 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 162 L C 2.410 179.074 176.870 -0.344 0.000 1.085 162 L CA 2.012 56.799 54.840 -0.088 0.000 0.755 162 L CB -1.185 40.904 42.059 0.050 0.000 0.904 162 L HN 0.223 nan 8.230 nan 0.000 0.435 163 A N -0.816 121.676 122.820 -0.547 0.000 1.933 163 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 163 A C 1.936 179.284 177.584 -0.394 0.000 1.175 163 A CA 1.870 53.304 52.037 -1.004 0.000 0.628 163 A CB -0.690 17.935 19.000 -0.626 0.000 0.814 163 A HN 0.536 nan 8.150 nan 0.000 0.444 164 D N -0.228 119.997 120.400 -0.292 0.000 2.234 164 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 164 D C 2.390 178.583 176.300 -0.178 0.000 0.962 164 D CA 1.286 55.173 54.000 -0.189 0.000 0.855 164 D CB -0.291 40.401 40.800 -0.179 0.000 0.951 164 D HN 0.570 nan 8.370 nan 0.000 0.500 165 S N 0.006 115.544 115.700 -0.269 0.000 2.372 165 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 165 S C 1.913 176.447 174.600 -0.109 0.000 1.044 165 S CA 2.211 60.249 58.200 -0.270 0.000 1.050 165 S CB -0.352 62.664 63.200 -0.306 0.000 0.901 165 S HN 0.368 nan 8.310 nan 0.000 0.447 166 G N -0.758 108.027 108.800 -0.025 0.000 2.296 166 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.188 166 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.188 166 G C 0.136 175.066 174.900 0.051 0.000 1.000 166 G CA 0.030 45.139 45.100 0.015 0.000 0.672 166 G HN 0.739 nan 8.290 nan 0.000 0.483 167 T N 3.398 117.996 114.554 0.075 0.000 2.837 167 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 167 T C -2.537 172.270 174.700 0.178 0.000 0.984 167 T CA -0.966 61.196 62.100 0.104 0.000 1.049 167 T CB 2.069 71.001 68.868 0.108 0.000 0.947 167 T HN 0.014 nan 8.240 nan 0.000 0.472 168 P HA 0.140 nan 4.420 nan 0.000 0.263 168 P C -1.108 176.268 177.300 0.127 0.000 1.195 168 P CA 0.022 63.096 63.100 -0.043 0.000 0.762 168 P CB -0.040 31.535 31.700 -0.207 0.000 0.799 169 Y N -0.268 120.091 120.300 0.099 0.000 2.602 169 Y HA 0.850 5.400 4.550 -0.000 0.000 0.342 169 Y C -0.728 175.336 175.900 0.274 0.000 1.029 169 Y CA -1.188 57.050 58.100 0.230 0.000 1.080 169 Y CB 1.029 39.589 38.460 0.167 0.000 1.284 169 Y HN 0.111 nan 8.280 nan 0.000 0.485 170 T N 3.532 118.374 114.554 0.479 0.000 2.949 170 T HA 0.512 4.861 4.350 -0.000 0.000 0.300 170 T C -0.942 173.956 174.700 0.330 0.000 0.988 170 T CA -0.394 61.945 62.100 0.398 0.000 0.993 170 T CB 0.577 69.676 68.868 0.385 0.000 0.984 170 T HN 0.608 nan 8.240 nan 0.000 0.442 171 I N 4.172 124.917 120.570 0.293 0.000 2.330 171 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 171 I C -0.447 175.545 176.117 -0.208 0.000 1.001 171 I CA -0.707 60.646 61.300 0.089 0.000 1.193 171 I CB 1.208 39.276 38.000 0.113 0.000 1.345 171 I HN 0.492 nan 8.210 nan 0.000 0.461 172 I N 6.744 127.152 120.570 -0.271 0.000 2.382 172 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 172 I C -0.164 175.775 176.117 -0.296 0.000 1.007 172 I CA -0.611 60.366 61.300 -0.539 0.000 1.142 172 I CB 1.129 38.918 38.000 -0.352 0.000 1.289 172 I HN 0.457 nan 8.210 nan 0.000 0.453 173 R N 5.156 125.480 120.500 -0.294 0.000 2.287 173 R HA 0.571 4.911 4.340 -0.000 0.000 0.327 173 R C -0.016 176.217 176.300 -0.111 0.000 1.109 173 R CA -0.339 55.667 56.100 -0.156 0.000 1.013 173 R CB 1.225 31.439 30.300 -0.142 0.000 1.126 173 R HN 0.703 nan 8.270 nan 0.000 0.503 174 A N 2.147 124.920 122.820 -0.078 0.000 2.371 174 A HA 0.543 4.863 4.320 -0.000 0.000 0.257 174 A C 0.700 178.270 177.584 -0.023 0.000 1.089 174 A CA -0.128 51.887 52.037 -0.037 0.000 0.794 174 A CB 0.576 19.563 19.000 -0.021 0.000 1.029 174 A HN 0.735 nan 8.150 nan 0.000 0.488 175 G N 0.419 109.217 108.800 -0.003 0.000 2.508 175 G HA2 0.480 4.440 3.960 -0.000 0.000 0.278 175 G HA3 0.480 4.440 3.960 -0.000 0.000 0.278 175 G C 0.653 175.557 174.900 0.006 0.000 1.389 175 G CA -0.187 44.915 45.100 0.004 0.000 1.050 175 G HN 1.359 nan 8.290 nan 0.000 0.522 176 G N -0.881 107.926 108.800 0.012 0.000 2.178 176 G HA2 0.282 4.242 3.960 -0.000 0.000 0.244 176 G HA3 0.282 4.242 3.960 -0.000 0.000 0.244 176 G C 0.204 175.111 174.900 0.011 0.000 1.213 176 G CA -0.219 44.888 45.100 0.011 0.000 0.912 176 G HN 0.466 nan 8.290 nan 0.000 0.474 177 L N 1.876 123.104 121.223 0.009 0.000 2.397 177 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 177 L C 0.488 177.367 176.870 0.014 0.000 1.148 177 L CA -0.305 54.542 54.840 0.012 0.000 0.825 177 L CB 0.795 42.860 42.059 0.010 0.000 1.117 177 L HN 0.288 nan 8.230 nan 0.000 0.456 178 L N 2.698 123.932 121.223 0.018 0.000 2.334 178 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 178 L C 0.038 176.919 176.870 0.019 0.000 1.014 178 L CA -0.565 54.285 54.840 0.018 0.000 0.815 178 L CB 1.828 43.899 42.059 0.019 0.000 1.268 178 L HN 0.512 nan 8.230 nan 0.000 0.428 179 D N 1.095 121.505 120.400 0.017 0.000 2.342 179 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 179 D C 0.372 176.683 176.300 0.018 0.000 1.101 179 D CA 0.261 54.271 54.000 0.018 0.000 0.837 179 D CB 0.438 41.247 40.800 0.015 0.000 0.938 179 D HN 0.427 nan 8.370 nan 0.000 0.508 180 K N 0.652 121.063 120.400 0.019 0.000 2.155 180 K HA 0.168 4.488 4.320 -0.000 0.000 0.237 180 K C 0.659 177.272 176.600 0.022 0.000 1.040 180 K CA -0.582 55.716 56.287 0.019 0.000 0.912 180 K CB 1.146 33.656 32.500 0.017 0.000 1.137 180 K HN -0.045 nan 8.250 nan 0.000 0.498 181 E N 0.248 120.461 120.200 0.022 0.000 2.384 181 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 181 E C -0.283 176.335 176.600 0.030 0.000 1.012 181 E CA -0.397 56.018 56.400 0.025 0.000 0.901 181 E CB 0.647 30.361 29.700 0.023 0.000 0.967 181 E HN 0.622 nan 8.360 nan 0.000 0.435 182 G N 1.523 110.345 108.800 0.036 0.000 2.511 182 G HA2 0.463 4.422 3.960 -0.000 0.000 0.316 182 G HA3 0.463 4.422 3.960 -0.000 0.000 0.316 182 G C 0.697 175.628 174.900 0.051 0.000 1.210 182 G CA -0.232 44.896 45.100 0.046 0.000 0.969 182 G HN 0.953 nan 8.290 nan 0.000 0.492 183 G N -2.279 106.562 108.800 0.068 0.000 2.189 183 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.267 183 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.267 183 G C 0.776 175.707 174.900 0.052 0.000 0.975 183 G CA 1.314 46.458 45.100 0.073 0.000 0.644 183 G HN 2.060 nan 8.290 nan 0.000 0.537 184 V N -3.162 116.776 119.914 0.039 0.000 2.915 184 V HA 0.764 4.884 4.120 -0.000 0.000 0.364 184 V C 0.323 176.428 176.094 0.018 0.000 1.354 184 V CA -0.293 62.023 62.300 0.026 0.000 1.213 184 V CB -0.303 31.533 31.823 0.022 0.000 1.268 184 V HN 0.431 nan 8.190 nan 0.000 0.557 185 R N 0.317 120.828 120.500 0.017 0.000 2.643 185 R HA 0.450 4.790 4.340 -0.000 0.000 0.269 185 R C -0.791 175.504 176.300 -0.009 0.000 1.037 185 R CA -0.583 55.520 56.100 0.005 0.000 0.894 185 R CB 2.433 32.739 30.300 0.011 0.000 1.238 185 R HN 0.539 nan 8.270 nan 0.000 0.459 186 E N 2.813 122.998 120.200 -0.026 0.000 2.404 186 E HA 0.127 4.476 4.350 -0.000 0.000 0.261 186 E C -0.887 175.684 176.600 -0.049 0.000 1.074 186 E CA -0.052 56.315 56.400 -0.055 0.000 0.917 186 E CB 0.740 30.406 29.700 -0.058 0.000 0.965 186 E HN 0.329 nan 8.360 nan 0.000 0.433 187 L N 4.662 125.836 121.223 -0.082 0.000 2.329 187 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 187 L C -0.518 176.309 176.870 -0.072 0.000 1.014 187 L CA -0.845 53.962 54.840 -0.055 0.000 0.814 187 L CB 1.264 43.290 42.059 -0.054 0.000 1.257 187 L HN 0.485 nan 8.230 nan 0.000 0.424 188 L N 3.664 124.870 121.223 -0.029 0.000 2.295 188 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 188 L C -0.411 176.459 176.870 0.001 0.000 1.035 188 L CA -0.753 54.069 54.840 -0.029 0.000 0.806 188 L CB 2.009 44.062 42.059 -0.011 0.000 1.214 188 L HN 0.254 nan 8.230 nan 0.000 0.426 189 V N 2.234 122.128 119.914 -0.035 0.000 2.427 189 V HA 0.742 4.862 4.120 -0.000 0.000 0.286 189 V C 0.516 176.631 176.094 0.035 0.000 1.034 189 V CA -0.226 62.073 62.300 -0.002 0.000 0.893 189 V CB 1.492 33.204 31.823 -0.186 0.000 0.982 189 V HN 0.905 nan 8.190 nan 0.000 0.452 190 G N 3.636 112.502 108.800 0.110 0.000 2.605 190 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 190 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 190 G C -1.445 173.507 174.900 0.086 0.000 1.304 190 G CA -0.742 44.400 45.100 0.069 0.000 0.941 190 G HN 0.626 nan 8.290 nan 0.000 0.475 191 K N 0.609 121.039 120.400 0.049 0.000 2.270 191 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 191 K C -0.734 175.875 176.600 0.015 0.000 0.936 191 K CA -0.500 55.811 56.287 0.040 0.000 0.809 191 K CB 1.070 33.593 32.500 0.038 0.000 1.131 191 K HN 0.387 nan 8.250 nan 0.000 0.427 192 D N 4.009 124.403 120.400 -0.008 0.000 2.740 192 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 192 D C -0.709 175.588 176.300 -0.006 0.000 1.194 192 D CA 1.621 55.609 54.000 -0.021 0.000 0.673 192 D CB -0.792 40.002 40.800 -0.009 0.000 0.995 192 D HN 0.848 nan 8.370 nan 0.000 0.411 193 D N -1.835 118.562 120.400 -0.005 0.000 3.059 193 D HA -0.259 4.381 4.640 -0.000 0.000 0.220 193 D C 1.459 177.767 176.300 0.014 0.000 1.169 193 D CA 1.446 55.451 54.000 0.009 0.000 0.902 193 D CB -1.167 39.643 40.800 0.017 0.000 1.116 193 D HN 0.812 nan 8.370 nan 0.000 0.417 194 E N 0.443 120.650 120.200 0.012 0.000 2.153 194 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 194 E C 2.173 178.780 176.600 0.011 0.000 0.988 194 E CA 0.806 57.212 56.400 0.011 0.000 0.811 194 E CB -0.408 29.298 29.700 0.011 0.000 0.746 194 E HN 0.414 nan 8.360 nan 0.000 0.466 195 L N 0.934 122.166 121.223 0.015 0.000 2.456 195 L HA -0.051 4.288 4.340 -0.000 0.000 0.224 195 L C 2.276 179.154 176.870 0.014 0.000 1.148 195 L CA 0.393 55.242 54.840 0.014 0.000 0.825 195 L CB -0.441 41.628 42.059 0.017 0.000 0.937 195 L HN 0.199 nan 8.230 nan 0.000 0.450 196 L N -0.497 120.736 121.223 0.018 0.000 2.362 196 L HA -0.148 4.191 4.340 -0.000 0.000 0.219 196 L C 2.262 179.138 176.870 0.010 0.000 1.134 196 L CA 0.559 55.411 54.840 0.020 0.000 0.807 196 L CB -0.446 41.631 42.059 0.029 0.000 0.927 196 L HN 0.370 nan 8.230 nan 0.000 0.447 197 Q N 0.022 119.826 119.800 0.007 0.000 2.472 197 Q HA 0.013 4.353 4.340 -0.000 0.000 0.208 197 Q C 1.077 177.078 176.000 0.002 0.000 0.958 197 Q CA 0.555 56.359 55.803 0.003 0.000 0.932 197 Q CB -0.153 28.587 28.738 0.002 0.000 1.007 197 Q HN 0.584 nan 8.270 nan 0.000 0.508 198 T N -3.345 111.211 114.554 0.004 0.000 2.938 198 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 198 T C 0.201 174.903 174.700 0.004 0.000 1.028 198 T CA -0.762 61.339 62.100 0.002 0.000 1.005 198 T CB 1.724 70.593 68.868 0.002 0.000 1.157 198 T HN -0.209 nan 8.240 nan 0.000 0.550 199 D N 0.877 121.278 120.400 0.003 0.000 2.525 199 D HA 0.157 4.796 4.640 -0.000 0.000 0.229 199 D C 0.495 176.798 176.300 0.004 0.000 1.202 199 D CA 0.092 54.094 54.000 0.004 0.000 0.828 199 D CB 0.307 41.109 40.800 0.002 0.000 1.008 199 D HN 0.781 nan 8.370 nan 0.000 0.493 200 T N -1.432 113.124 114.554 0.004 0.000 3.278 200 T HA 0.225 4.575 4.350 -0.000 0.000 0.246 200 T C 0.446 175.151 174.700 0.008 0.000 1.281 200 T CA -0.744 61.359 62.100 0.004 0.000 1.281 200 T CB -0.290 68.578 68.868 0.000 0.000 1.064 200 T HN 0.061 nan 8.240 nan 0.000 0.628 201 K N -0.070 120.337 120.400 0.011 0.000 3.239 201 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 201 K C -0.492 176.117 176.600 0.016 0.000 1.126 201 K CA -0.750 55.546 56.287 0.015 0.000 0.948 201 K CB 0.086 32.596 32.500 0.017 0.000 0.818 201 K HN 0.305 nan 8.250 nan 0.000 0.480 202 T N -1.691 112.873 114.554 0.016 0.000 3.009 202 T HA 0.235 4.585 4.350 -0.000 0.000 0.346 202 T C -0.560 174.151 174.700 0.019 0.000 1.092 202 T CA -0.709 61.401 62.100 0.016 0.000 1.080 202 T CB 1.243 70.119 68.868 0.014 0.000 1.037 202 T HN 0.097 nan 8.240 nan 0.000 0.487 203 V N 4.405 124.332 119.914 0.022 0.000 2.567 203 V HA 0.546 4.666 4.120 -0.000 0.000 0.289 203 V C -2.522 173.590 176.094 0.030 0.000 1.049 203 V CA -2.402 59.916 62.300 0.029 0.000 0.969 203 V CB 1.390 33.235 31.823 0.037 0.000 0.995 203 V HN 0.627 nan 8.190 nan 0.000 0.471 204 P HA 0.313 nan 4.420 nan 0.000 0.275 204 P C 0.318 177.640 177.300 0.038 0.000 1.227 204 P CA -0.091 63.030 63.100 0.034 0.000 0.781 204 P CB 0.601 32.324 31.700 0.038 0.000 0.906 205 R N 2.659 123.178 120.500 0.032 0.000 2.080 205 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 205 R C 2.013 178.336 176.300 0.039 0.000 1.137 205 R CA 2.242 58.361 56.100 0.032 0.000 0.943 205 R CB -0.923 29.393 30.300 0.027 0.000 0.846 205 R HN 0.549 nan 8.270 nan 0.000 0.431 206 A N 1.417 124.261 122.820 0.040 0.000 1.873 206 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 206 A C 1.768 179.387 177.584 0.057 0.000 1.193 206 A CA 2.035 54.099 52.037 0.044 0.000 0.629 206 A CB -0.739 18.287 19.000 0.043 0.000 0.826 206 A HN 0.331 nan 8.150 nan 0.000 0.447 207 D N -0.351 120.090 120.400 0.068 0.000 2.133 207 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 207 D C 2.092 178.453 176.300 0.100 0.000 0.997 207 D CA 1.738 55.796 54.000 0.097 0.000 0.840 207 D CB -0.285 40.572 40.800 0.095 0.000 0.947 207 D HN 0.248 nan 8.370 nan 0.000 0.452 208 V N 1.740 121.698 119.914 0.075 0.000 2.287 208 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 208 V C 2.656 178.789 176.094 0.066 0.000 1.053 208 V CA 1.935 64.277 62.300 0.070 0.000 1.027 208 V CB -0.853 30.995 31.823 0.042 0.000 0.646 208 V HN 0.187 nan 8.190 nan 0.000 0.447 209 A N -0.005 122.844 122.820 0.049 0.000 1.908 209 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 209 A C 2.196 179.796 177.584 0.027 0.000 1.181 209 A CA 2.220 54.277 52.037 0.033 0.000 0.627 209 A CB -0.597 18.420 19.000 0.028 0.000 0.818 209 A HN 0.583 nan 8.150 nan 0.000 0.445 210 E N 0.033 120.254 120.200 0.035 0.000 2.058 210 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 210 E C 1.801 178.389 176.600 -0.020 0.000 0.997 210 E CA 1.759 58.155 56.400 -0.007 0.000 0.801 210 E CB -0.559 29.152 29.700 0.020 0.000 0.746 210 E HN 0.241 nan 8.360 nan 0.000 0.450 211 V N -0.173 119.804 119.914 0.104 0.000 2.343 211 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 211 V C 2.560 178.824 176.094 0.284 0.000 1.051 211 V CA 1.813 64.250 62.300 0.228 0.000 1.036 211 V CB -0.537 31.464 31.823 0.297 0.000 0.654 211 V HN 0.501 nan 8.190 nan 0.000 0.451 212 C N -0.158 119.236 119.300 0.157 0.000 2.413 212 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 212 C C 2.552 177.553 174.990 0.018 0.000 1.248 212 C CA 0.598 59.667 59.018 0.086 0.000 1.742 212 C CB -1.017 26.728 27.740 0.007 0.000 2.017 212 C HN 0.480 nan 8.230 nan 0.000 0.481 213 I N 0.347 120.910 120.570 -0.012 0.000 2.193 213 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 213 I C 2.631 178.782 176.117 0.057 0.000 1.084 213 I CA 1.459 62.715 61.300 -0.073 0.000 1.365 213 I CB -1.674 36.301 38.000 -0.042 0.000 1.064 213 I HN 0.347 nan 8.210 nan 0.000 0.410 214 Q N 0.954 120.802 119.800 0.080 0.000 2.135 214 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 214 Q C 2.357 178.617 176.000 0.433 0.000 0.981 214 Q CA 1.785 57.721 55.803 0.221 0.000 0.856 214 Q CB -0.606 28.118 28.738 -0.023 0.000 0.902 214 Q HN 0.550 nan 8.270 nan 0.000 0.425 215 A N 0.417 123.493 122.820 0.426 0.000 2.076 215 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 215 A C 2.089 179.721 177.584 0.080 0.000 1.160 215 A CA 0.969 53.046 52.037 0.067 0.000 0.653 215 A CB -0.569 18.562 19.000 0.219 0.000 0.801 215 A HN 0.359 nan 8.150 nan 0.000 0.455 216 L N -1.103 120.159 121.223 0.066 0.000 2.313 216 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 216 L C 2.111 179.047 176.870 0.111 0.000 1.119 216 L CA 0.389 55.285 54.840 0.094 0.000 0.809 216 L CB -0.360 41.710 42.059 0.018 0.000 0.933 216 L HN 0.324 nan 8.230 nan 0.000 0.449 217 L N -1.479 119.748 121.223 0.006 0.000 2.209 217 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 217 L C 0.055 176.612 176.870 -0.521 0.000 1.094 217 L CA 0.465 55.123 54.840 -0.303 0.000 0.790 217 L CB -0.005 41.721 42.059 -0.555 0.000 0.932 217 L HN 0.043 nan 8.230 nan 0.000 0.447 218 F N -0.683 119.248 119.950 -0.032 0.000 2.482 218 F HA 0.252 4.779 4.527 -0.000 0.000 0.331 218 F C 1.183 176.888 175.800 -0.157 0.000 1.115 218 F CA -0.795 57.165 58.000 -0.067 0.000 0.955 218 F CB 1.456 40.442 39.000 -0.023 0.000 1.136 218 F HN -0.282 nan 8.300 nan 0.000 0.452 219 E N 1.099 121.338 120.200 0.064 0.000 2.267 219 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 219 E C 1.437 177.996 176.600 -0.068 0.000 0.998 219 E CA 1.253 57.628 56.400 -0.043 0.000 0.830 219 E CB 0.058 29.743 29.700 -0.025 0.000 0.751 219 E HN 0.612 nan 8.360 nan 0.000 0.491 220 E N -0.777 119.422 120.200 -0.003 0.000 2.333 220 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 220 E C 1.480 178.020 176.600 -0.100 0.000 1.007 220 E CA 0.976 57.364 56.400 -0.019 0.000 0.845 220 E CB -0.081 29.641 29.700 0.037 0.000 0.766 220 E HN 0.345 nan 8.360 nan 0.000 0.507 221 A N 0.297 122.931 122.820 -0.310 0.000 2.132 221 A HA 0.038 4.358 4.320 -0.000 0.000 0.213 221 A C 0.711 178.165 177.584 -0.217 0.000 1.154 221 A CA 0.101 51.841 52.037 -0.494 0.000 0.753 221 A CB 0.111 18.358 19.000 -1.254 0.000 0.826 221 A HN -0.004 nan 8.150 nan 0.000 0.469 222 K N 1.228 121.458 120.400 -0.284 0.000 2.326 222 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 222 K C -0.330 176.031 176.600 -0.400 0.000 1.018 222 K CA -0.208 55.840 56.287 -0.400 0.000 0.962 222 K CB 0.210 32.456 32.500 -0.423 0.000 0.953 222 K HN 0.322 nan 8.250 nan 0.000 0.475 223 N N 1.572 119.806 118.700 -0.776 0.000 2.735 223 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 223 N C -1.103 174.093 175.510 -0.523 0.000 1.083 223 N CA 1.211 53.545 53.050 -1.194 0.000 0.703 223 N CB -0.605 37.602 38.487 -0.466 0.000 1.005 223 N HN 0.462 nan 8.380 nan 0.000 0.550 224 K N 0.226 120.490 120.400 -0.227 0.000 2.328 224 K HA 0.839 5.158 4.320 -0.000 0.000 0.246 224 K C -0.231 176.632 176.600 0.438 0.000 0.955 224 K CA -0.629 55.781 56.287 0.205 0.000 0.817 224 K CB 2.364 35.026 32.500 0.269 0.000 1.208 224 K HN 0.161 nan 8.250 nan 0.000 0.432 225 A N 2.467 125.543 122.820 0.426 0.000 2.414 225 A HA 0.738 5.058 4.320 -0.000 0.000 0.286 225 A C -1.206 176.550 177.584 0.287 0.000 1.073 225 A CA -0.750 51.463 52.037 0.293 0.000 0.727 225 A CB 0.264 19.351 19.000 0.146 0.000 1.215 225 A HN 0.608 nan 8.150 nan 0.000 0.430 226 F N -0.151 119.837 119.950 0.063 0.000 2.685 226 F HA 0.802 5.329 4.527 -0.000 0.000 0.315 226 F C -1.048 174.756 175.800 0.006 0.000 1.126 226 F CA -1.328 56.688 58.000 0.026 0.000 0.950 226 F CB 0.860 39.890 39.000 0.050 0.000 1.360 226 F HN 0.304 nan 8.300 nan 0.000 0.469 227 D N 1.589 122.075 120.400 0.144 0.000 2.225 227 D HA 0.497 5.137 4.640 -0.000 0.000 0.249 227 D C -1.216 175.188 176.300 0.173 0.000 1.052 227 D CA -0.024 54.003 54.000 0.045 0.000 0.909 227 D CB 2.217 43.041 40.800 0.040 0.000 1.186 227 D HN 0.620 nan 8.370 nan 0.000 0.431 228 L N 1.242 122.512 121.223 0.079 0.000 2.372 228 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 228 L C -0.070 176.841 176.870 0.070 0.000 0.988 228 L CA -0.115 54.808 54.840 0.139 0.000 0.833 228 L CB 1.493 43.634 42.059 0.137 0.000 1.236 228 L HN 0.441 nan 8.230 nan 0.000 0.410 229 G N 2.175 111.012 108.800 0.062 0.000 3.209 229 G HA2 0.827 4.787 3.960 -0.000 0.000 0.236 229 G HA3 0.827 4.787 3.960 -0.000 0.000 0.236 229 G C -1.285 173.631 174.900 0.028 0.000 1.329 229 G CA -0.048 45.074 45.100 0.036 0.000 1.015 229 G HN 0.918 nan 8.290 nan 0.000 0.571 230 S N -1.474 114.235 115.700 0.015 0.000 2.552 230 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 230 S C -1.379 173.221 174.600 0.001 0.000 1.150 230 S CA -0.968 57.236 58.200 0.006 0.000 0.849 230 S CB 1.921 65.130 63.200 0.015 0.000 1.113 230 S HN 0.591 nan 8.310 nan 0.000 0.458 231 K N 1.810 122.206 120.400 -0.007 0.000 2.118 231 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 231 K C -2.193 174.406 176.600 -0.003 0.000 0.991 231 K CA -2.229 54.054 56.287 -0.008 0.000 0.916 231 K CB 0.888 33.379 32.500 -0.015 0.000 1.041 231 K HN 0.454 nan 8.250 nan 0.000 0.455 232 P HA -0.078 nan 4.420 nan 0.000 0.321 232 P C -0.721 176.580 177.300 0.001 0.000 1.338 232 P CA 0.066 63.167 63.100 0.002 0.000 0.764 232 P CB 0.329 32.031 31.700 0.003 0.000 1.641 233 E N -0.374 119.828 120.200 0.003 0.000 1.941 233 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 233 E C 0.680 177.281 176.600 0.000 0.000 1.113 233 E CA 0.246 56.648 56.400 0.003 0.000 0.878 233 E CB -0.501 29.202 29.700 0.006 0.000 1.070 233 E HN 0.744 nan 8.360 nan 0.000 0.399 234 G N 2.569 111.368 108.800 -0.002 0.000 2.541 234 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.201 234 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.201 234 G C 1.285 176.181 174.900 -0.007 0.000 1.026 234 G CA 0.027 45.124 45.100 -0.004 0.000 0.687 234 G HN 0.472 nan 8.290 nan 0.000 0.492 235 T N 0.588 115.137 114.554 -0.008 0.000 2.896 235 T HA 0.238 4.588 4.350 -0.000 0.000 0.270 235 T C 1.041 175.732 174.700 -0.015 0.000 1.104 235 T CA 2.548 64.641 62.100 -0.010 0.000 1.115 235 T CB -0.197 68.665 68.868 -0.010 0.000 0.843 235 T HN 1.307 nan 8.240 nan 0.000 0.523 236 S N -1.597 114.092 115.700 -0.017 0.000 2.682 236 S HA 0.221 4.691 4.470 -0.000 0.000 0.280 236 S C -1.426 173.158 174.600 -0.027 0.000 1.207 236 S CA -0.777 57.408 58.200 -0.024 0.000 0.987 236 S CB 0.476 63.657 63.200 -0.031 0.000 1.263 236 S HN 0.039 nan 8.310 nan 0.000 0.494 237 T N 3.920 118.451 114.554 -0.038 0.000 2.738 237 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 237 T C -2.684 171.983 174.700 -0.055 0.000 0.914 237 T CA -0.478 61.596 62.100 -0.043 0.000 1.052 237 T CB 0.548 69.384 68.868 -0.053 0.000 0.897 237 T HN 0.281 nan 8.240 nan 0.000 0.522 238 P HA 0.035 nan 4.420 nan 0.000 0.260 238 P C 0.058 177.313 177.300 -0.074 0.000 1.185 238 P CA 0.061 63.139 63.100 -0.036 0.000 0.763 238 P CB 0.035 31.733 31.700 -0.005 0.000 0.776 239 T N 5.145 119.622 114.554 -0.128 0.000 2.871 239 T HA 0.024 4.373 4.350 -0.000 0.000 0.296 239 T C 1.229 175.768 174.700 -0.268 0.000 0.998 239 T CA 0.227 62.156 62.100 -0.285 0.000 1.162 239 T CB 0.344 68.939 68.868 -0.456 0.000 0.947 239 T HN 0.347 nan 8.240 nan 0.000 0.536 240 K N 1.220 121.466 120.400 -0.258 0.000 2.548 240 K HA 0.110 4.430 4.320 -0.000 0.000 0.209 240 K C 0.093 176.669 176.600 -0.040 0.000 1.420 240 K CA -0.055 56.215 56.287 -0.029 0.000 0.985 240 K CB 0.583 33.106 32.500 0.038 0.000 1.249 240 K HN 0.456 nan 8.250 nan 0.000 0.557 241 D N 0.669 120.936 120.400 -0.222 0.000 2.456 241 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 241 D C 0.230 176.316 176.300 -0.356 0.000 1.126 241 D CA -0.366 53.537 54.000 -0.161 0.000 0.890 241 D CB 0.033 40.752 40.800 -0.135 0.000 1.025 241 D HN -0.143 nan 8.370 nan 0.000 0.511 242 F N 2.069 121.922 119.950 -0.162 0.000 2.473 242 F HA 0.108 4.635 4.527 -0.000 0.000 0.294 242 F C 2.446 177.994 175.800 -0.419 0.000 1.103 242 F CA 0.222 58.081 58.000 -0.235 0.000 1.442 242 F CB 0.131 39.161 39.000 0.049 0.000 1.097 242 F HN 0.300 nan 8.300 nan 0.000 0.547 243 K N 0.926 120.920 120.400 -0.676 0.000 2.103 243 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 243 K C 2.168 178.614 176.600 -0.257 0.000 1.048 243 K CA 1.309 57.163 56.287 -0.722 0.000 0.930 243 K CB -0.203 31.905 32.500 -0.653 0.000 0.716 243 K HN 0.223 nan 8.250 nan 0.000 0.444 244 A N 1.145 123.821 122.820 -0.240 0.000 1.897 244 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 244 A C 2.027 179.481 177.584 -0.215 0.000 1.181 244 A CA 1.021 52.947 52.037 -0.185 0.000 0.620 244 A CB -0.534 18.358 19.000 -0.179 0.000 0.821 244 A HN 0.349 nan 8.150 nan 0.000 0.443 245 L N -1.360 119.673 121.223 -0.316 0.000 1.976 245 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 245 L C 2.266 178.884 176.870 -0.420 0.000 1.071 245 L CA 2.038 56.623 54.840 -0.425 0.000 0.746 245 L CB -0.702 40.992 42.059 -0.609 0.000 0.890 245 L HN 0.369 nan 8.230 nan 0.000 0.432 246 F N -0.546 119.249 119.950 -0.258 0.000 2.161 246 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 246 F C 2.679 178.359 175.800 -0.199 0.000 1.089 246 F CA 1.525 59.375 58.000 -0.249 0.000 1.282 246 F CB -1.141 37.784 39.000 -0.126 0.000 1.010 246 F HN 0.042 nan 8.300 nan 0.000 0.485 247 S N -0.653 115.052 115.700 0.009 0.000 2.383 247 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 247 S C 1.957 176.524 174.600 -0.055 0.000 1.030 247 S CA 0.975 59.160 58.200 -0.025 0.000 1.002 247 S CB -0.305 62.865 63.200 -0.050 0.000 0.829 247 S HN 0.356 nan 8.310 nan 0.000 0.467 248 Q N 0.750 120.487 119.800 -0.106 0.000 2.364 248 Q HA 0.043 4.382 4.340 -0.000 0.000 0.209 248 Q C 0.363 176.306 176.000 -0.095 0.000 0.977 248 Q CA 0.421 56.159 55.803 -0.108 0.000 0.885 248 Q CB -0.493 28.158 28.738 -0.145 0.000 0.941 248 Q HN 0.360 nan 8.270 nan 0.000 0.464 249 V N 2.081 121.928 119.914 -0.112 0.000 2.427 249 V HA 0.062 4.182 4.120 -0.000 0.000 0.268 249 V C 1.306 177.409 176.094 0.015 0.000 1.046 249 V CA 0.681 62.944 62.300 -0.061 0.000 0.970 249 V CB 0.989 32.745 31.823 -0.110 0.000 1.001 249 V HN 0.297 nan 8.190 nan 0.000 0.476 250 T N -0.285 114.291 114.554 0.037 0.000 3.040 250 T HA 0.170 4.520 4.350 -0.000 0.000 0.266 250 T C 0.659 175.405 174.700 0.075 0.000 1.005 250 T CA -0.112 62.015 62.100 0.045 0.000 0.906 250 T CB 0.285 69.171 68.868 0.030 0.000 1.082 250 T HN 0.441 nan 8.240 nan 0.000 0.531 251 S N 1.773 117.536 115.700 0.105 0.000 2.508 251 S HA 0.458 4.928 4.470 -0.000 0.000 0.284 251 S C 0.877 175.595 174.600 0.196 0.000 1.192 251 S CA -0.971 57.310 58.200 0.134 0.000 1.070 251 S CB 1.358 64.631 63.200 0.122 0.000 1.004 251 S HN 0.182 nan 8.310 nan 0.000 0.493 252 R N 0.960 121.596 120.500 0.227 0.000 2.240 252 R HA 0.280 4.620 4.340 -0.000 0.000 0.203 252 R C -0.020 176.576 176.300 0.493 0.000 1.011 252 R CA 0.557 56.858 56.100 0.334 0.000 1.007 252 R CB -0.434 30.038 30.300 0.287 0.000 0.911 252 R HN 0.604 nan 8.270 nan 0.000 0.468 253 F N 0.000 120.057 119.950 0.178 0.000 2.286 253 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 253 F CA 0.000 58.070 58.000 0.116 0.000 1.383 253 F CB 0.000 39.027 39.000 0.045 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574