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 1xgm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 D N 2.482 122.656 120.400 -0.377 0.000 2.346 2 D HA 0.103 4.740 4.640 -0.005 0.000 0.267 2 D C 1.047 177.107 176.300 -0.400 0.000 1.320 2 D CA 0.471 54.261 54.000 -0.349 0.000 0.951 2 D CB 0.806 41.415 40.800 -0.320 0.000 1.079 2 D HN 0.605 nan 8.370 nan 0.000 0.509 3 T N -0.074 114.353 114.554 -0.212 0.000 2.929 3 T HA -0.217 4.130 4.350 -0.005 0.000 0.271 3 T C 1.369 175.992 174.700 -0.128 0.000 1.085 3 T CA 0.823 62.840 62.100 -0.139 0.000 1.125 3 T CB -0.009 68.821 68.868 -0.063 0.000 0.874 3 T HN 0.452 nan 8.240 nan 0.000 0.494 4 E N 1.873 121.990 120.200 -0.137 0.000 2.150 4 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 4 E C 2.039 178.571 176.600 -0.112 0.000 0.985 4 E CA 0.926 57.265 56.400 -0.102 0.000 0.814 4 E CB -0.332 29.317 29.700 -0.086 0.000 0.752 4 E HN 0.558 nan 8.360 nan 0.000 0.466 5 K N 0.828 121.109 120.400 -0.199 0.000 2.025 5 K HA 0.013 4.330 4.320 -0.005 0.000 0.207 5 K C 2.466 179.039 176.600 -0.045 0.000 1.049 5 K CA 0.919 57.111 56.287 -0.159 0.000 0.933 5 K CB -0.207 32.101 32.500 -0.319 0.000 0.714 5 K HN 0.106 nan 8.250 nan 0.000 0.438 6 L N 0.676 121.860 121.223 -0.066 0.000 2.187 6 L HA -0.173 4.164 4.340 -0.005 0.000 0.213 6 L C 2.507 179.396 176.870 0.031 0.000 1.100 6 L CA 0.711 55.594 54.840 0.071 0.000 0.765 6 L CB -0.275 41.833 42.059 0.083 0.000 0.904 6 L HN 0.256 nan 8.230 nan 0.000 0.437 7 M N -0.909 118.683 119.600 -0.012 0.000 2.193 7 M HA -0.117 4.360 4.480 -0.005 0.000 0.265 7 M C 2.242 178.536 176.300 -0.010 0.000 1.071 7 M CA 1.473 56.765 55.300 -0.013 0.000 1.140 7 M CB -0.693 31.891 32.600 -0.027 0.000 1.369 7 M HN -0.019 nan 8.290 nan 0.000 0.423 8 K N 0.886 121.278 120.400 -0.014 0.000 2.026 8 K HA 0.016 4.333 4.320 -0.005 0.000 0.208 8 K C 2.081 178.682 176.600 0.002 0.000 1.048 8 K CA 1.722 58.002 56.287 -0.011 0.000 0.929 8 K CB -0.955 31.535 32.500 -0.017 0.000 0.713 8 K HN 0.298 nan 8.250 nan 0.000 0.439 9 A N 0.322 123.156 122.820 0.024 0.000 1.883 9 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 9 A C 2.449 180.050 177.584 0.028 0.000 1.186 9 A CA 2.245 54.305 52.037 0.038 0.000 0.624 9 A CB -1.439 17.614 19.000 0.089 0.000 0.822 9 A HN 0.390 nan 8.150 nan 0.000 0.444 10 G N -0.727 108.090 108.800 0.027 0.000 2.469 10 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.219 10 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.219 10 G C 1.500 176.395 174.900 -0.008 0.000 1.150 10 G CA 1.235 46.340 45.100 0.008 0.000 0.763 10 G HN 0.683 nan 8.290 nan 0.000 0.561 11 E N -0.063 120.132 120.200 -0.010 0.000 2.077 11 E HA -0.081 4.266 4.350 -0.005 0.000 0.193 11 E C 2.541 179.135 176.600 -0.010 0.000 0.989 11 E CA 0.669 57.061 56.400 -0.014 0.000 0.800 11 E CB -0.154 29.537 29.700 -0.014 0.000 0.746 11 E HN 0.542 nan 8.360 nan 0.000 0.452 12 I N 0.839 121.404 120.570 -0.008 0.000 2.142 12 I HA -0.247 3.920 4.170 -0.005 0.000 0.240 12 I C 2.644 178.757 176.117 -0.006 0.000 1.078 12 I CA 0.972 62.266 61.300 -0.010 0.000 1.343 12 I CB -0.563 37.427 38.000 -0.015 0.000 1.046 12 I HN 0.164 nan 8.210 nan 0.000 0.405 13 A N 0.920 123.740 122.820 -0.001 0.000 1.986 13 A HA -0.300 4.017 4.320 -0.005 0.000 0.220 13 A C 2.407 179.998 177.584 0.011 0.000 1.171 13 A CA 2.199 54.241 52.037 0.007 0.000 0.640 13 A CB -0.639 18.375 19.000 0.023 0.000 0.811 13 A HN 0.426 nan 8.150 nan 0.000 0.451 14 K N -0.109 120.291 120.400 0.000 0.000 1.984 14 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 14 K C 2.038 178.644 176.600 0.011 0.000 1.046 14 K CA 1.683 57.971 56.287 0.001 0.000 0.934 14 K CB -0.248 32.242 32.500 -0.017 0.000 0.717 14 K HN 0.482 nan 8.250 nan 0.000 0.438 15 K N 0.412 120.814 120.400 0.004 0.000 1.991 15 K HA -0.144 4.172 4.320 -0.005 0.000 0.212 15 K C 2.126 178.731 176.600 0.009 0.000 1.049 15 K CA 1.869 58.159 56.287 0.006 0.000 0.932 15 K CB -0.391 32.108 32.500 -0.001 0.000 0.717 15 K HN 0.000 nan 8.250 nan 0.000 0.441 16 V N 1.732 121.649 119.914 0.005 0.000 2.282 16 V HA -0.308 3.809 4.120 -0.005 0.000 0.249 16 V C 2.531 178.634 176.094 0.015 0.000 1.057 16 V CA 2.111 64.414 62.300 0.005 0.000 1.032 16 V CB -0.684 31.136 31.823 -0.004 0.000 0.645 16 V HN 0.371 nan 8.190 nan 0.000 0.447 17 R N 0.091 120.605 120.500 0.023 0.000 2.103 17 R HA -0.220 4.116 4.340 -0.005 0.000 0.234 17 R C 2.386 178.710 176.300 0.039 0.000 1.132 17 R CA 2.104 58.227 56.100 0.038 0.000 0.925 17 R CB -0.383 29.952 30.300 0.058 0.000 0.842 17 R HN 0.480 nan 8.270 nan 0.000 0.430 18 E N 0.909 121.132 120.200 0.039 0.000 2.068 18 E HA -0.276 4.071 4.350 -0.005 0.000 0.207 18 E C 1.928 178.546 176.600 0.029 0.000 1.032 18 E CA 1.733 58.155 56.400 0.037 0.000 0.839 18 E CB -0.343 29.375 29.700 0.030 0.000 0.758 18 E HN 0.376 nan 8.360 nan 0.000 0.457 19 K N 0.107 120.520 120.400 0.021 0.000 2.063 19 K HA -0.124 4.193 4.320 -0.005 0.000 0.208 19 K C 2.082 178.693 176.600 0.019 0.000 1.048 19 K CA 1.285 57.582 56.287 0.017 0.000 0.928 19 K CB -0.170 32.336 32.500 0.011 0.000 0.713 19 K HN 0.143 nan 8.250 nan 0.000 0.442 20 A N 0.887 123.720 122.820 0.021 0.000 1.908 20 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 20 A C 1.984 179.583 177.584 0.025 0.000 1.181 20 A CA 1.588 53.639 52.037 0.023 0.000 0.627 20 A CB -0.573 18.442 19.000 0.025 0.000 0.818 20 A HN 0.244 nan 8.150 nan 0.000 0.445 21 I N 0.206 120.793 120.570 0.029 0.000 2.248 21 I HA -0.301 3.866 4.170 -0.005 0.000 0.248 21 I C 2.403 178.534 176.117 0.024 0.000 1.107 21 I CA 1.736 63.054 61.300 0.031 0.000 1.373 21 I CB -0.194 37.830 38.000 0.041 0.000 1.055 21 I HN 0.292 nan 8.210 nan 0.000 0.418 22 K N 0.227 120.639 120.400 0.021 0.000 2.007 22 K HA -0.028 4.289 4.320 -0.005 0.000 0.206 22 K C 2.004 178.613 176.600 0.014 0.000 1.047 22 K CA 1.232 57.529 56.287 0.016 0.000 0.937 22 K CB -0.465 32.044 32.500 0.015 0.000 0.718 22 K HN 0.293 nan 8.250 nan 0.000 0.438 23 L N 1.195 122.427 121.223 0.014 0.000 2.450 23 L HA -0.052 4.284 4.340 -0.005 0.000 0.224 23 L C 1.406 178.284 176.870 0.014 0.000 1.149 23 L CA 0.038 54.886 54.840 0.013 0.000 0.816 23 L CB -0.728 41.339 42.059 0.014 0.000 0.932 23 L HN 0.052 nan 8.230 nan 0.000 0.449 24 A N 2.252 125.081 122.820 0.015 0.000 3.052 24 A HA 0.192 4.509 4.320 -0.005 0.000 0.266 24 A C 0.565 178.154 177.584 0.008 0.000 1.855 24 A CA -0.230 51.815 52.037 0.014 0.000 1.473 24 A CB -0.892 18.117 19.000 0.015 0.000 1.038 24 A HN 0.478 nan 8.150 nan 0.000 0.619 25 R N 0.113 120.618 120.500 0.007 0.000 2.711 25 R HA 0.646 4.982 4.340 -0.005 0.000 0.284 25 R C -3.226 173.076 176.300 0.003 0.000 0.968 25 R CA -2.333 53.769 56.100 0.003 0.000 0.924 25 R CB 0.470 30.773 30.300 0.004 0.000 1.162 25 R HN 0.035 nan 8.270 nan 0.000 0.465 26 P HA -0.120 nan 4.420 nan 0.000 0.265 26 P C 0.730 178.033 177.300 0.004 0.000 1.167 26 P CA 2.023 65.123 63.100 -0.000 0.000 0.760 26 P CB 0.381 32.078 31.700 -0.004 0.000 0.783 27 G N 1.649 110.453 108.800 0.007 0.000 2.257 27 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.267 27 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.267 27 G C 0.407 175.314 174.900 0.011 0.000 0.984 27 G CA -0.013 45.092 45.100 0.009 0.000 0.626 27 G HN 0.528 nan 8.290 nan 0.000 0.540 28 M N 1.280 120.888 119.600 0.012 0.000 2.303 28 M HA 0.280 4.757 4.480 -0.005 0.000 0.350 28 M C 0.751 177.063 176.300 0.019 0.000 1.518 28 M CA -0.336 54.972 55.300 0.014 0.000 1.070 28 M CB 0.172 32.780 32.600 0.015 0.000 1.910 28 M HN 0.293 nan 8.290 nan 0.000 0.458 29 L N 6.066 127.298 121.223 0.016 0.000 2.410 29 L HA -0.006 4.331 4.340 -0.005 0.000 0.273 29 L C 1.215 178.099 176.870 0.024 0.000 1.144 29 L CA -0.257 54.593 54.840 0.017 0.000 0.863 29 L CB 0.549 42.611 42.059 0.006 0.000 1.140 29 L HN 0.823 nan 8.230 nan 0.000 0.463 30 L N 4.219 125.465 121.223 0.039 0.000 2.043 30 L HA -0.287 4.050 4.340 -0.005 0.000 0.212 30 L C 2.079 178.967 176.870 0.030 0.000 1.075 30 L CA 0.967 55.838 54.840 0.052 0.000 0.752 30 L CB -0.369 41.750 42.059 0.099 0.000 0.891 30 L HN 0.680 nan 8.230 nan 0.000 0.432 31 L N 0.053 121.282 121.223 0.009 0.000 2.046 31 L HA -0.219 4.118 4.340 -0.005 0.000 0.208 31 L C 2.383 179.260 176.870 0.012 0.000 1.077 31 L CA 1.773 56.611 54.840 -0.003 0.000 0.747 31 L CB -0.741 41.293 42.059 -0.042 0.000 0.896 31 L HN 0.252 nan 8.230 nan 0.000 0.432 32 E N -0.816 119.389 120.200 0.009 0.000 2.038 32 E HA -0.273 4.074 4.350 -0.005 0.000 0.195 32 E C 2.122 178.733 176.600 0.018 0.000 1.000 32 E CA 1.361 57.768 56.400 0.011 0.000 0.803 32 E CB -0.369 29.336 29.700 0.009 0.000 0.750 32 E HN 0.347 nan 8.360 nan 0.000 0.448 33 L N 1.329 122.565 121.223 0.021 0.000 1.963 33 L HA -0.290 4.047 4.340 -0.005 0.000 0.220 33 L C 2.295 179.183 176.870 0.030 0.000 1.076 33 L CA 2.421 57.277 54.840 0.025 0.000 0.772 33 L CB -1.032 41.046 42.059 0.031 0.000 0.892 33 L HN 0.099 nan 8.230 nan 0.000 0.435 34 A N -0.984 121.859 122.820 0.037 0.000 1.859 34 A HA -0.258 4.059 4.320 -0.005 0.000 0.217 34 A C 2.086 179.704 177.584 0.057 0.000 1.198 34 A CA 2.004 54.072 52.037 0.051 0.000 0.629 34 A CB -0.817 18.220 19.000 0.060 0.000 0.830 34 A HN 0.608 nan 8.150 nan 0.000 0.446 35 E N 0.433 120.665 120.200 0.053 0.000 2.086 35 E HA -0.193 4.154 4.350 -0.005 0.000 0.200 35 E C 2.416 179.029 176.600 0.021 0.000 1.012 35 E CA 1.679 58.104 56.400 0.041 0.000 0.812 35 E CB -0.705 29.013 29.700 0.029 0.000 0.743 35 E HN 0.669 nan 8.360 nan 0.000 0.453 36 S N 1.463 117.173 115.700 0.017 0.000 2.359 36 S HA -0.167 4.300 4.470 -0.005 0.000 0.222 36 S C 2.147 176.750 174.600 0.006 0.000 1.038 36 S CA 1.270 59.475 58.200 0.008 0.000 1.051 36 S CB -0.329 62.877 63.200 0.009 0.000 0.944 36 S HN 0.160 nan 8.310 nan 0.000 0.433 37 I N 2.398 122.975 120.570 0.012 0.000 2.118 37 I HA -0.205 3.962 4.170 -0.005 0.000 0.241 37 I C 2.546 178.663 176.117 0.001 0.000 1.070 37 I CA 1.549 62.853 61.300 0.008 0.000 1.327 37 I CB -1.678 36.330 38.000 0.014 0.000 1.034 37 I HN 0.415 nan 8.210 nan 0.000 0.405 38 E N 0.997 121.206 120.200 0.015 0.000 2.058 38 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 38 E C 2.144 178.725 176.600 -0.032 0.000 0.997 38 E CA 1.314 57.717 56.400 0.005 0.000 0.801 38 E CB -0.180 29.545 29.700 0.041 0.000 0.746 38 E HN 0.377 nan 8.360 nan 0.000 0.450 39 K N 0.640 121.021 120.400 -0.031 0.000 2.148 39 K HA -0.074 4.243 4.320 -0.005 0.000 0.204 39 K C 1.933 178.513 176.600 -0.034 0.000 1.050 39 K CA 0.831 57.093 56.287 -0.042 0.000 0.942 39 K CB -0.236 32.243 32.500 -0.035 0.000 0.724 39 K HN 0.110 nan 8.250 nan 0.000 0.446 40 M N 0.200 119.787 119.600 -0.023 0.000 2.066 40 M HA -0.169 4.308 4.480 -0.005 0.000 0.259 40 M C 1.782 178.067 176.300 -0.026 0.000 1.074 40 M CA 1.713 57.001 55.300 -0.020 0.000 1.114 40 M CB -0.206 32.387 32.600 -0.012 0.000 1.306 40 M HN 0.079 nan 8.290 nan 0.000 0.411 41 I N 0.268 120.821 120.570 -0.028 0.000 2.147 41 I HA -0.443 3.724 4.170 -0.005 0.000 0.245 41 I C 2.567 178.657 176.117 -0.044 0.000 1.059 41 I CA 1.622 62.901 61.300 -0.035 0.000 1.320 41 I CB -0.587 37.390 38.000 -0.038 0.000 1.021 41 I HN 0.496 nan 8.210 nan 0.000 0.415 42 M N 0.367 119.937 119.600 -0.050 0.000 2.200 42 M HA -0.243 4.234 4.480 -0.005 0.000 0.261 42 M C 2.360 178.632 176.300 -0.047 0.000 1.074 42 M CA 2.242 57.508 55.300 -0.058 0.000 1.098 42 M CB -1.312 31.247 32.600 -0.068 0.000 1.268 42 M HN 0.360 nan 8.290 nan 0.000 0.432 43 E N 0.412 120.588 120.200 -0.040 0.000 2.273 43 E HA -0.195 4.152 4.350 -0.005 0.000 0.198 43 E C 1.946 178.528 176.600 -0.029 0.000 1.002 43 E CA 1.110 57.490 56.400 -0.032 0.000 0.828 43 E CB -0.660 29.023 29.700 -0.027 0.000 0.747 43 E HN 0.506 nan 8.360 nan 0.000 0.491 44 L N -0.156 121.049 121.223 -0.030 0.000 2.376 44 L HA 0.046 4.383 4.340 -0.005 0.000 0.219 44 L C 1.563 178.415 176.870 -0.029 0.000 1.133 44 L CA 0.956 55.780 54.840 -0.026 0.000 0.816 44 L CB 0.071 42.116 42.059 -0.024 0.000 0.933 44 L HN 0.572 nan 8.230 nan 0.000 0.449 45 G N -1.388 107.390 108.800 -0.037 0.000 2.273 45 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.162 45 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.162 45 G C 0.219 175.086 174.900 -0.055 0.000 1.006 45 G CA -0.421 44.656 45.100 -0.039 0.000 0.704 45 G HN 0.503 nan 8.290 nan 0.000 0.487 46 G N -0.358 108.400 108.800 -0.069 0.000 2.672 46 G HA2 0.621 4.578 3.960 -0.005 0.000 0.292 46 G HA3 0.621 4.578 3.960 -0.005 0.000 0.292 46 G C -0.744 174.079 174.900 -0.129 0.000 1.375 46 G CA -0.717 44.315 45.100 -0.114 0.000 0.890 46 G HN 0.233 nan 8.290 nan 0.000 0.476 47 K N 0.227 120.495 120.400 -0.221 0.000 2.090 47 K HA 0.424 4.741 4.320 -0.005 0.000 0.249 47 K C -2.541 174.037 176.600 -0.037 0.000 0.995 47 K CA -1.395 54.813 56.287 -0.133 0.000 0.914 47 K CB 1.855 34.295 32.500 -0.100 0.000 1.057 47 K HN 0.164 nan 8.250 nan 0.000 0.462 48 P HA 0.077 nan 4.420 nan 0.000 0.278 48 P C -0.324 177.158 177.300 0.303 0.000 1.238 48 P CA 0.007 63.181 63.100 0.123 0.000 0.794 48 P CB 0.955 32.758 31.700 0.172 0.000 0.955 49 A N 2.979 125.912 122.820 0.187 0.000 1.975 49 A HA 0.221 4.538 4.320 -0.005 0.000 0.215 49 A C 0.331 178.155 177.584 0.400 0.000 1.170 49 A CA 1.256 53.489 52.037 0.327 0.000 0.656 49 A CB -0.796 18.426 19.000 0.370 0.000 0.821 49 A HN 0.617 nan 8.150 nan 0.000 0.449 50 F N -4.092 115.964 119.950 0.176 0.000 2.703 50 F HA 0.589 5.112 4.527 -0.005 0.000 0.308 50 F C -3.297 172.554 175.800 0.085 0.000 1.126 50 F CA -3.173 54.868 58.000 0.068 0.000 0.959 50 F CB 0.429 39.413 39.000 -0.027 0.000 1.297 50 F HN -0.232 nan 8.300 nan 0.000 0.441 51 P HA -0.003 nan 4.420 nan 0.000 0.262 51 P C 0.106 177.408 177.300 0.004 0.000 1.182 51 P CA 0.139 63.215 63.100 -0.039 0.000 0.761 51 P CB 1.105 32.572 31.700 -0.387 0.000 0.795 52 V N 4.657 124.570 119.914 -0.002 0.000 2.953 52 V HA -0.133 3.983 4.120 -0.005 0.000 0.304 52 V C 1.146 177.290 176.094 0.085 0.000 1.138 52 V CA 0.821 63.122 62.300 0.003 0.000 1.266 52 V CB -0.494 31.340 31.823 0.018 0.000 0.923 52 V HN 0.592 nan 8.190 nan 0.000 0.505 53 N N 4.527 123.321 118.700 0.158 0.000 2.407 53 N HA 0.506 5.243 4.740 -0.005 0.000 0.277 53 N C -1.209 174.378 175.510 0.129 0.000 0.995 53 N CA -0.618 52.526 53.050 0.155 0.000 0.903 53 N CB 1.751 40.378 38.487 0.233 0.000 1.218 53 N HN 0.444 nan 8.380 nan 0.000 0.487 54 L N 2.347 123.642 121.223 0.120 0.000 2.353 54 L HA 0.352 4.688 4.340 -0.005 0.000 0.270 54 L C -0.536 176.481 176.870 0.245 0.000 1.003 54 L CA -0.359 54.564 54.840 0.139 0.000 0.862 54 L CB 1.248 43.374 42.059 0.110 0.000 1.221 54 L HN 0.364 nan 8.230 nan 0.000 0.430 55 S N 4.010 119.828 115.700 0.196 0.000 2.454 55 S HA 0.639 5.106 4.470 -0.005 0.000 0.306 55 S C -0.356 174.321 174.600 0.127 0.000 1.100 55 S CA -0.607 57.715 58.200 0.203 0.000 1.087 55 S CB 2.069 65.376 63.200 0.179 0.000 1.019 55 S HN 0.236 nan 8.310 nan 0.000 0.480 56 I N 3.745 124.371 120.570 0.093 0.000 2.354 56 I HA 0.358 4.525 4.170 -0.005 0.000 0.292 56 I C 0.632 176.783 176.117 0.058 0.000 0.989 56 I CA -0.233 61.110 61.300 0.073 0.000 1.188 56 I CB 0.424 38.457 38.000 0.056 0.000 1.342 56 I HN 0.641 nan 8.210 nan 0.000 0.457 57 N N 4.613 123.374 118.700 0.102 0.000 1.149 57 N HA -0.313 4.424 4.740 -0.005 0.000 0.118 57 N C 1.430 176.950 175.510 0.017 0.000 0.756 57 N CA 1.707 54.810 53.050 0.088 0.000 0.861 57 N CB -0.631 37.912 38.487 0.093 0.000 1.099 57 N HN 0.744 nan 8.380 nan 0.000 0.597 58 E N 1.570 121.767 120.200 -0.004 0.000 2.394 58 E HA -0.200 4.147 4.350 -0.005 0.000 0.202 58 E C 0.373 176.957 176.600 -0.027 0.000 1.029 58 E CA 1.094 57.480 56.400 -0.025 0.000 0.855 58 E CB -0.350 29.333 29.700 -0.029 0.000 0.770 58 E HN 0.582 nan 8.360 nan 0.000 0.527 59 I N 2.197 122.755 120.570 -0.020 0.000 2.347 59 I HA 0.057 4.224 4.170 -0.005 0.000 0.294 59 I C 1.570 177.703 176.117 0.028 0.000 1.090 59 I CA 0.110 61.397 61.300 -0.023 0.000 1.314 59 I CB 0.319 38.287 38.000 -0.053 0.000 1.423 59 I HN 0.035 nan 8.210 nan 0.000 0.503 60 A N 6.147 128.975 122.820 0.013 0.000 1.851 60 A HA 0.220 4.536 4.320 -0.005 0.000 0.216 60 A C 1.105 178.785 177.584 0.160 0.000 1.195 60 A CA 1.787 53.860 52.037 0.059 0.000 0.622 60 A CB 0.019 18.967 19.000 -0.086 0.000 0.831 60 A HN 0.827 nan 8.150 nan 0.000 0.444 61 A N -5.418 117.456 122.820 0.090 0.000 2.438 61 A HA 0.552 4.869 4.320 -0.005 0.000 0.301 61 A C 0.199 177.894 177.584 0.184 0.000 1.101 61 A CA 0.280 52.410 52.037 0.155 0.000 0.621 61 A CB -0.404 18.706 19.000 0.184 0.000 1.350 61 A HN 0.858 nan 8.150 nan 0.000 0.496 62 H N -2.449 116.670 119.070 0.082 0.000 2.999 62 H HA -0.193 4.360 4.556 -0.005 0.000 0.262 62 H C -0.819 174.574 175.328 0.108 0.000 1.240 62 H CA 1.189 57.261 56.048 0.041 0.000 1.115 62 H CB -1.223 28.536 29.762 -0.005 0.000 1.274 62 H HN 0.643 nan 8.280 nan 0.000 0.358 63 Y N 0.725 121.091 120.300 0.110 0.000 2.335 63 Y HA 0.461 5.008 4.550 -0.005 0.000 0.338 63 Y C -0.173 175.772 175.900 0.075 0.000 0.977 63 Y CA -0.314 57.826 58.100 0.067 0.000 1.114 63 Y CB 1.841 40.342 38.460 0.068 0.000 1.182 63 Y HN 0.105 nan 8.280 nan 0.000 0.463 64 T N 7.832 121.975 114.554 -0.685 0.000 2.909 64 T HA 0.460 4.807 4.350 -0.005 0.000 0.299 64 T C -2.788 171.588 174.700 -0.540 0.000 1.073 64 T CA -1.894 59.925 62.100 -0.467 0.000 0.999 64 T CB 1.800 70.539 68.868 -0.216 0.000 1.098 64 T HN 0.414 nan 8.240 nan 0.000 0.477 65 P HA 0.351 nan 4.420 nan 0.000 0.274 65 P C -1.495 175.941 177.300 0.226 0.000 1.260 65 P CA -0.060 63.038 63.100 -0.003 0.000 0.793 65 P CB 0.263 31.951 31.700 -0.020 0.000 1.048 66 Y N -3.199 117.124 120.300 0.038 0.000 2.588 66 Y HA 0.537 5.084 4.550 -0.006 0.000 0.343 66 Y C -0.406 175.570 175.900 0.127 0.000 1.065 66 Y CA -1.694 56.487 58.100 0.135 0.000 1.038 66 Y CB 0.922 39.510 38.460 0.214 0.000 1.297 66 Y HN -0.079 nan 8.280 nan 0.000 0.467 67 K N 1.964 122.460 120.400 0.159 0.000 2.315 67 K HA 0.302 4.619 4.320 -0.005 0.000 0.281 67 K C 0.677 177.261 176.600 -0.027 0.000 1.086 67 K CA 0.989 57.300 56.287 0.040 0.000 1.042 67 K CB -0.084 32.467 32.500 0.085 0.000 0.949 67 K HN 1.109 nan 8.250 nan 0.000 0.450 68 G N 2.432 111.093 108.800 -0.231 0.000 2.738 68 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.195 68 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.195 68 G C -0.197 174.420 174.900 -0.472 0.000 1.001 68 G CA -0.533 44.417 45.100 -0.251 0.000 0.759 68 G HN 0.529 nan 8.290 nan 0.000 0.494 69 D N 2.083 121.942 120.400 -0.903 0.000 2.382 69 D HA 0.411 5.048 4.640 -0.005 0.000 0.259 69 D C 1.952 178.139 176.300 -0.189 0.000 1.224 69 D CA 0.934 54.580 54.000 -0.590 0.000 0.894 69 D CB 1.259 41.736 40.800 -0.537 0.000 1.127 69 D HN 0.296 nan 8.370 nan 0.000 0.487 70 T N -0.222 114.288 114.554 -0.073 0.000 3.081 70 T HA -0.004 4.343 4.350 -0.005 0.000 0.255 70 T C 0.896 175.601 174.700 0.008 0.000 1.113 70 T CA -0.168 61.918 62.100 -0.024 0.000 1.082 70 T CB -0.381 68.487 68.868 0.000 0.000 0.939 70 T HN 0.296 nan 8.240 nan 0.000 0.506 71 T N 3.666 118.242 114.554 0.036 0.000 2.819 71 T HA 0.332 4.679 4.350 -0.005 0.000 0.282 71 T C 0.218 174.949 174.700 0.052 0.000 1.013 71 T CA 0.177 62.316 62.100 0.064 0.000 1.159 71 T CB 0.176 69.119 68.868 0.125 0.000 1.007 71 T HN 0.560 nan 8.240 nan 0.000 0.514 72 V N 2.139 122.079 119.914 0.043 0.000 2.962 72 V HA 0.657 4.774 4.120 -0.005 0.000 0.313 72 V C 0.004 176.119 176.094 0.035 0.000 1.099 72 V CA -1.496 60.825 62.300 0.034 0.000 0.971 72 V CB 1.442 33.278 31.823 0.022 0.000 1.028 72 V HN 0.752 nan 8.190 nan 0.000 0.430 73 L N 1.654 122.896 121.223 0.031 0.000 2.479 73 L HA 0.432 4.769 4.340 -0.005 0.000 0.270 73 L C 0.204 177.082 176.870 0.014 0.000 1.236 73 L CA 0.061 54.915 54.840 0.024 0.000 0.823 73 L CB 0.237 42.307 42.059 0.018 0.000 1.098 73 L HN 0.744 nan 8.230 nan 0.000 0.500 74 K N 0.660 121.063 120.400 0.005 0.000 2.535 74 K HA 0.211 4.528 4.320 -0.005 0.000 0.251 74 K C -1.099 175.491 176.600 -0.017 0.000 0.942 74 K CA -0.785 55.501 56.287 -0.002 0.000 0.798 74 K CB 2.214 34.716 32.500 0.004 0.000 1.267 74 K HN 0.459 nan 8.250 nan 0.000 0.434 75 E N 0.882 121.070 120.200 -0.019 0.000 2.708 75 E HA -0.089 4.258 4.350 -0.005 0.000 0.260 75 E C 0.765 177.334 176.600 -0.052 0.000 0.937 75 E CA 1.837 58.218 56.400 -0.033 0.000 0.953 75 E CB 0.093 29.779 29.700 -0.023 0.000 0.915 75 E HN 0.778 nan 8.360 nan 0.000 0.487 76 G N 3.585 112.331 108.800 -0.091 0.000 2.176 76 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.253 76 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.253 76 G C -0.240 174.532 174.900 -0.213 0.000 0.979 76 G CA 0.141 45.155 45.100 -0.144 0.000 0.641 76 G HN 0.656 nan 8.290 nan 0.000 0.530 77 D N -0.406 119.908 120.400 -0.143 0.000 2.339 77 D HA 0.456 5.093 4.640 -0.005 0.000 0.245 77 D C 0.034 176.222 176.300 -0.187 0.000 1.115 77 D CA 0.120 54.061 54.000 -0.099 0.000 0.917 77 D CB 0.285 41.074 40.800 -0.018 0.000 1.192 77 D HN 0.235 nan 8.370 nan 0.000 0.428 78 Y N 1.358 121.655 120.300 -0.006 0.000 2.751 78 Y HA 0.242 4.789 4.550 -0.005 0.000 0.333 78 Y C 0.167 176.054 175.900 -0.022 0.000 1.122 78 Y CA -0.849 57.238 58.100 -0.021 0.000 1.367 78 Y CB 0.455 38.897 38.460 -0.030 0.000 1.242 78 Y HN 0.175 nan 8.280 nan 0.000 0.505 79 L N 4.092 125.355 121.223 0.066 0.000 2.350 79 L HA 0.435 4.772 4.340 -0.005 0.000 0.275 79 L C -0.815 176.068 176.870 0.022 0.000 1.099 79 L CA -0.374 54.497 54.840 0.051 0.000 0.808 79 L CB 0.617 42.696 42.059 0.033 0.000 1.149 79 L HN 0.342 nan 8.230 nan 0.000 0.442 80 K N 6.481 126.895 120.400 0.023 0.000 2.413 80 K HA 0.537 4.854 4.320 -0.005 0.000 0.257 80 K C -1.326 175.280 176.600 0.010 0.000 0.946 80 K CA -0.374 55.895 56.287 -0.032 0.000 0.823 80 K CB 1.653 34.130 32.500 -0.038 0.000 1.109 80 K HN 0.542 nan 8.250 nan 0.000 0.427 81 I N 2.147 122.710 120.570 -0.012 0.000 2.382 81 I HA 0.173 4.340 4.170 -0.005 0.000 0.285 81 I C -0.622 175.528 176.117 0.055 0.000 1.007 81 I CA -0.576 60.745 61.300 0.035 0.000 1.142 81 I CB 1.264 39.282 38.000 0.029 0.000 1.289 81 I HN 0.473 nan 8.210 nan 0.000 0.453 82 D N 7.150 127.625 120.400 0.125 0.000 2.414 82 D HA 0.400 5.037 4.640 -0.005 0.000 0.232 82 D C -0.877 175.601 176.300 0.297 0.000 1.070 82 D CA -0.215 53.916 54.000 0.220 0.000 0.839 82 D CB 2.070 43.018 40.800 0.247 0.000 1.079 82 D HN 0.324 nan 8.370 nan 0.000 0.521 83 V N 1.259 121.288 119.914 0.192 0.000 2.715 83 V HA 1.033 5.150 4.120 -0.005 0.000 0.310 83 V C -0.106 175.959 176.094 -0.050 0.000 1.054 83 V CA -0.533 61.735 62.300 -0.052 0.000 0.928 83 V CB 1.712 33.514 31.823 -0.034 0.000 1.007 83 V HN 0.519 nan 8.190 nan 0.000 0.437 84 G N 2.705 111.195 108.800 -0.517 0.000 2.719 84 G HA2 0.650 4.607 3.960 -0.005 0.000 0.298 84 G HA3 0.650 4.607 3.960 -0.005 0.000 0.298 84 G C -1.442 173.385 174.900 -0.121 0.000 1.433 84 G CA -0.549 44.469 45.100 -0.137 0.000 1.034 84 G HN 1.066 nan 8.290 nan 0.000 0.517 85 V N 2.499 122.436 119.914 0.038 0.000 3.019 85 V HA 0.742 4.859 4.120 -0.005 0.000 0.317 85 V C -0.458 175.725 176.094 0.149 0.000 1.094 85 V CA -0.902 61.427 62.300 0.049 0.000 1.000 85 V CB 2.076 33.907 31.823 0.014 0.000 1.060 85 V HN 1.012 nan 8.190 nan 0.000 0.443 86 H N 2.493 121.588 119.070 0.042 0.000 3.083 86 H HA 0.435 4.987 4.556 -0.006 0.000 0.339 86 H C -2.191 173.167 175.328 0.051 0.000 1.020 86 H CA -0.942 55.129 56.048 0.038 0.000 1.360 86 H CB 1.568 31.335 29.762 0.008 0.000 1.811 86 H HN 0.428 nan 8.280 nan 0.000 0.493 87 I N 4.829 125.441 120.570 0.071 0.000 2.287 87 I HA 0.097 4.264 4.170 -0.005 0.000 0.290 87 I C 0.177 176.430 176.117 0.227 0.000 1.069 87 I CA 0.077 61.409 61.300 0.053 0.000 1.237 87 I CB -0.038 38.010 38.000 0.079 0.000 1.418 87 I HN 0.780 nan 8.210 nan 0.000 0.481 88 D N 5.419 125.947 120.400 0.214 0.000 2.983 88 D HA -0.209 4.428 4.640 -0.005 0.000 0.225 88 D C 1.184 177.490 176.300 0.010 0.000 1.174 88 D CA 1.505 55.703 54.000 0.330 0.000 0.831 88 D CB -1.013 39.968 40.800 0.301 0.000 1.104 88 D HN 1.047 nan 8.370 nan 0.000 0.421 89 G N -1.290 107.411 108.800 -0.165 0.000 2.192 89 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.193 89 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.193 89 G C 0.017 174.363 174.900 -0.923 0.000 0.999 89 G CA -0.249 43.944 45.100 -1.512 0.000 0.659 89 G HN 0.277 nan 8.290 nan 0.000 0.503 90 F N 1.421 121.281 119.950 -0.150 0.000 2.350 90 F HA 0.670 5.193 4.527 -0.007 0.000 0.365 90 F C 0.825 176.630 175.800 0.008 0.000 1.122 90 F CA -0.972 56.985 58.000 -0.072 0.000 1.139 90 F CB 0.738 39.712 39.000 -0.043 0.000 1.220 90 F HN -0.085 nan 8.300 nan 0.000 0.499 91 I N 2.833 123.436 120.570 0.055 0.000 2.886 91 I HA 0.533 4.700 4.170 -0.005 0.000 0.299 91 I C 0.177 176.366 176.117 0.121 0.000 1.044 91 I CA -0.351 61.013 61.300 0.107 0.000 1.310 91 I CB 1.060 39.106 38.000 0.075 0.000 1.441 91 I HN 0.600 nan 8.210 nan 0.000 0.578 92 A N 2.750 125.650 122.820 0.133 0.000 2.476 92 A HA 0.554 4.871 4.320 -0.005 0.000 0.280 92 A C -1.449 176.233 177.584 0.163 0.000 1.081 92 A CA -0.479 51.625 52.037 0.112 0.000 0.753 92 A CB 0.732 19.781 19.000 0.081 0.000 1.248 92 A HN 0.588 nan 8.150 nan 0.000 0.424 93 D N 2.153 122.657 120.400 0.174 0.000 2.453 93 D HA 0.561 5.198 4.640 -0.005 0.000 0.238 93 D C -0.158 176.266 176.300 0.206 0.000 1.088 93 D CA 0.280 54.442 54.000 0.269 0.000 0.854 93 D CB 1.382 42.337 40.800 0.258 0.000 1.076 93 D HN 0.420 nan 8.370 nan 0.000 0.533 94 T N 1.461 116.140 114.554 0.209 0.000 2.910 94 T HA 0.918 5.265 4.350 -0.005 0.000 0.287 94 T C -1.429 173.382 174.700 0.186 0.000 1.050 94 T CA -0.323 61.900 62.100 0.205 0.000 1.011 94 T CB 1.210 70.186 68.868 0.179 0.000 1.195 94 T HN 0.548 nan 8.240 nan 0.000 0.540 95 A N 0.855 123.770 122.820 0.158 0.000 2.590 95 A HA 0.693 5.010 4.320 -0.005 0.000 0.294 95 A C -1.456 176.125 177.584 -0.006 0.000 1.046 95 A CA -0.416 51.659 52.037 0.064 0.000 0.684 95 A CB 1.130 20.139 19.000 0.014 0.000 1.279 95 A HN 1.390 nan 8.150 nan 0.000 0.415 96 V N 0.393 120.247 119.914 -0.100 0.000 3.087 96 V HA 0.827 4.943 4.120 -0.005 0.000 0.306 96 V C -0.823 175.028 176.094 -0.404 0.000 1.187 96 V CA -0.109 62.040 62.300 -0.252 0.000 0.999 96 V CB 2.423 34.264 31.823 0.030 0.000 1.049 96 V HN 1.201 nan 8.190 nan 0.000 0.431 97 T N 4.449 118.540 114.554 -0.772 0.000 2.767 97 T HA 0.658 5.005 4.350 -0.005 0.000 0.284 97 T C -0.734 173.902 174.700 -0.107 0.000 0.973 97 T CA -0.218 61.628 62.100 -0.424 0.000 0.996 97 T CB 1.182 69.733 68.868 -0.528 0.000 0.927 97 T HN 0.639 nan 8.240 nan 0.000 0.456 98 V N 4.260 124.158 119.914 -0.027 0.000 2.487 98 V HA 0.466 4.583 4.120 -0.005 0.000 0.298 98 V C 0.269 176.347 176.094 -0.027 0.000 1.028 98 V CA -1.087 61.219 62.300 0.010 0.000 0.860 98 V CB 1.655 33.483 31.823 0.009 0.000 0.991 98 V HN 0.719 nan 8.190 nan 0.000 0.427 99 R N 3.541 124.003 120.500 -0.064 0.000 2.272 99 R HA 0.360 4.697 4.340 -0.005 0.000 0.334 99 R C -0.472 175.743 176.300 -0.140 0.000 1.117 99 R CA -0.313 55.652 56.100 -0.225 0.000 0.966 99 R CB 0.658 30.811 30.300 -0.244 0.000 1.049 99 R HN 0.621 nan 8.270 nan 0.000 0.477 100 V N 5.231 125.069 119.914 -0.127 0.000 2.555 100 V HA -0.075 4.042 4.120 -0.005 0.000 0.299 100 V C 1.450 177.506 176.094 -0.063 0.000 1.012 100 V CA 1.861 64.119 62.300 -0.070 0.000 1.180 100 V CB 0.465 32.257 31.823 -0.051 0.000 0.887 100 V HN 1.157 nan 8.190 nan 0.000 0.476 101 G N 4.586 113.363 108.800 -0.038 0.000 2.203 101 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.263 101 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.263 101 G C -0.074 174.805 174.900 -0.034 0.000 1.012 101 G CA 0.982 46.065 45.100 -0.028 0.000 0.749 101 G HN 0.610 nan 8.290 nan 0.000 0.512 102 M N -1.008 118.565 119.600 -0.046 0.000 2.779 102 M HA 0.466 4.943 4.480 -0.005 0.000 0.277 102 M C -0.202 176.081 176.300 -0.029 0.000 1.284 102 M CA -0.985 54.289 55.300 -0.044 0.000 0.801 102 M CB 1.641 34.196 32.600 -0.074 0.000 1.712 102 M HN 0.282 nan 8.290 nan 0.000 0.453 103 E N 0.888 121.079 120.200 -0.014 0.000 2.248 103 E HA 0.359 4.706 4.350 -0.005 0.000 0.272 103 E C -0.998 175.616 176.600 0.024 0.000 1.008 103 E CA -0.813 55.593 56.400 0.009 0.000 0.856 103 E CB 1.015 30.725 29.700 0.016 0.000 1.120 103 E HN 0.613 nan 8.360 nan 0.000 0.397 104 E N 2.437 122.669 120.200 0.053 0.000 2.436 104 E HA -0.000 4.347 4.350 -0.005 0.000 0.262 104 E C -0.399 176.259 176.600 0.096 0.000 1.063 104 E CA -0.194 56.262 56.400 0.094 0.000 0.944 104 E CB 0.336 30.107 29.700 0.118 0.000 0.950 104 E HN 0.618 nan 8.360 nan 0.000 0.444 105 D N 1.348 121.832 120.400 0.140 0.000 2.687 105 D HA 0.089 4.726 4.640 -0.005 0.000 0.264 105 D C 0.315 176.704 176.300 0.148 0.000 1.091 105 D CA -0.715 53.370 54.000 0.142 0.000 1.123 105 D CB 0.368 41.273 40.800 0.175 0.000 1.407 105 D HN 0.401 nan 8.370 nan 0.000 0.591 106 E N -0.564 119.747 120.200 0.186 0.000 2.114 106 E HA -0.138 4.208 4.350 -0.005 0.000 0.199 106 E C 1.708 178.444 176.600 0.227 0.000 1.008 106 E CA 1.006 57.572 56.400 0.277 0.000 0.810 106 E CB -0.293 29.646 29.700 0.400 0.000 0.739 106 E HN 0.364 nan 8.360 nan 0.000 0.456 107 L N 0.086 121.258 121.223 -0.086 0.000 1.976 107 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 107 L C 2.105 178.818 176.870 -0.262 0.000 1.071 107 L CA 1.900 56.300 54.840 -0.733 0.000 0.746 107 L CB -0.523 41.144 42.059 -0.653 0.000 0.890 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 M N -0.801 118.802 119.600 0.005 0.000 2.106 108 M HA -0.274 4.202 4.480 -0.005 0.000 0.259 108 M C 2.212 178.612 176.300 0.167 0.000 1.068 108 M CA 2.211 57.657 55.300 0.244 0.000 1.100 108 M CB -0.566 32.233 32.600 0.332 0.000 1.351 108 M HN 0.411 nan 8.290 nan 0.000 0.404 109 E N 0.575 120.811 120.200 0.059 0.000 2.038 109 E HA -0.230 4.117 4.350 -0.005 0.000 0.195 109 E C 1.990 178.580 176.600 -0.017 0.000 1.000 109 E CA 1.621 58.011 56.400 -0.017 0.000 0.803 109 E CB -0.101 29.623 29.700 0.042 0.000 0.750 109 E HN 0.454 nan 8.360 nan 0.000 0.448 110 A N 1.249 124.111 122.820 0.071 0.000 1.884 110 A HA -0.274 4.043 4.320 -0.005 0.000 0.219 110 A C 2.463 180.077 177.584 0.051 0.000 1.197 110 A CA 2.672 54.774 52.037 0.109 0.000 0.637 110 A CB -1.232 17.917 19.000 0.248 0.000 0.827 110 A HN 0.488 nan 8.150 nan 0.000 0.450 111 A N -0.581 122.282 122.820 0.072 0.000 1.877 111 A HA -0.166 4.151 4.320 -0.005 0.000 0.216 111 A C 2.162 179.781 177.584 0.059 0.000 1.186 111 A CA 2.115 54.248 52.037 0.159 0.000 0.620 111 A CB -0.515 18.684 19.000 0.332 0.000 0.822 111 A HN 0.607 nan 8.150 nan 0.000 0.443 112 K N -0.654 119.554 120.400 -0.321 0.000 1.991 112 K HA -0.210 4.107 4.320 -0.005 0.000 0.212 112 K C 1.991 178.393 176.600 -0.331 0.000 1.049 112 K CA 1.626 57.445 56.287 -0.781 0.000 0.932 112 K CB -0.258 31.479 32.500 -1.272 0.000 0.717 112 K HN 0.329 nan 8.250 nan 0.000 0.441 113 E N 0.479 120.544 120.200 -0.226 0.000 2.086 113 E HA -0.240 4.107 4.350 -0.005 0.000 0.200 113 E C 1.909 178.466 176.600 -0.072 0.000 1.012 113 E CA 1.396 57.724 56.400 -0.120 0.000 0.812 113 E CB -0.425 29.238 29.700 -0.062 0.000 0.743 113 E HN 0.470 nan 8.360 nan 0.000 0.453 114 A N 1.496 124.293 122.820 -0.037 0.000 1.842 114 A HA -0.235 4.082 4.320 -0.005 0.000 0.217 114 A C 2.321 179.893 177.584 -0.019 0.000 1.206 114 A CA 1.960 53.995 52.037 -0.003 0.000 0.630 114 A CB -1.124 17.897 19.000 0.035 0.000 0.839 114 A HN 0.308 nan 8.150 nan 0.000 0.447 115 L N 0.658 121.864 121.223 -0.027 0.000 2.054 115 L HA -0.322 4.015 4.340 -0.005 0.000 0.220 115 L C 1.960 178.797 176.870 -0.056 0.000 1.081 115 L CA 2.803 57.619 54.840 -0.040 0.000 0.780 115 L CB -1.017 40.998 42.059 -0.074 0.000 0.893 115 L HN 0.471 nan 8.230 nan 0.000 0.438 116 N N 0.060 118.709 118.700 -0.085 0.000 2.018 116 N HA -0.231 4.506 4.740 -0.005 0.000 0.196 116 N C 1.838 177.330 175.510 -0.029 0.000 1.043 116 N CA 2.009 55.022 53.050 -0.062 0.000 0.856 116 N CB -0.637 37.805 38.487 -0.074 0.000 1.042 116 N HN 0.598 nan 8.380 nan 0.000 0.423 117 A N 1.313 124.117 122.820 -0.027 0.000 1.903 117 A HA -0.183 4.134 4.320 -0.005 0.000 0.219 117 A C 2.439 180.017 177.584 -0.010 0.000 1.191 117 A CA 2.615 54.642 52.037 -0.017 0.000 0.638 117 A CB -1.086 17.906 19.000 -0.014 0.000 0.823 117 A HN 0.401 nan 8.150 nan 0.000 0.451 118 A N -0.466 122.350 122.820 -0.007 0.000 1.892 118 A HA -0.154 4.163 4.320 -0.005 0.000 0.218 118 A C 2.067 179.649 177.584 -0.003 0.000 1.188 118 A CA 1.917 53.951 52.037 -0.004 0.000 0.631 118 A CB -0.665 18.336 19.000 0.002 0.000 0.822 118 A HN 0.493 nan 8.150 nan 0.000 0.447 119 I N 0.700 121.274 120.570 0.006 0.000 2.179 119 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 119 I C 2.899 179.023 176.117 0.012 0.000 1.088 119 I CA 1.825 63.137 61.300 0.020 0.000 1.357 119 I CB -0.411 37.614 38.000 0.042 0.000 1.051 119 I HN 0.496 nan 8.210 nan 0.000 0.409 120 S N 0.603 116.306 115.700 0.005 0.000 2.392 120 S HA -0.212 4.255 4.470 -0.005 0.000 0.232 120 S C 2.033 176.632 174.600 -0.001 0.000 1.041 120 S CA 1.776 59.977 58.200 0.002 0.000 1.026 120 S CB -1.262 61.936 63.200 -0.004 0.000 0.845 120 S HN 0.424 nan 8.310 nan 0.000 0.465 121 V N -0.843 119.067 119.914 -0.005 0.000 2.992 121 V HA 0.550 4.667 4.120 -0.005 0.000 0.250 121 V C 1.220 177.308 176.094 -0.010 0.000 1.090 121 V CA 0.039 62.333 62.300 -0.009 0.000 1.101 121 V CB -1.388 30.427 31.823 -0.014 0.000 0.743 121 V HN 0.676 nan 8.190 nan 0.000 0.468 122 A N 2.887 125.700 122.820 -0.011 0.000 2.546 122 A HA 0.551 4.868 4.320 -0.005 0.000 0.243 122 A C 0.562 178.148 177.584 0.003 0.000 1.063 122 A CA 0.544 52.572 52.037 -0.015 0.000 0.757 122 A CB -0.251 18.740 19.000 -0.014 0.000 0.991 122 A HN 1.041 nan 8.150 nan 0.000 0.503 123 R N 1.082 121.585 120.500 0.004 0.000 3.513 123 R HA 0.503 4.839 4.340 -0.005 0.000 0.243 123 R C -0.525 175.782 176.300 0.012 0.000 1.033 123 R CA -0.246 55.862 56.100 0.014 0.000 1.083 123 R CB 0.090 30.395 30.300 0.008 0.000 1.246 123 R HN 1.518 nan 8.270 nan 0.000 0.526 124 A N 1.400 124.233 122.820 0.023 0.000 2.603 124 A HA 0.389 4.706 4.320 -0.005 0.000 0.235 124 A C 1.505 179.089 177.584 0.000 0.000 1.035 124 A CA 1.668 53.717 52.037 0.019 0.000 0.755 124 A CB -0.581 18.434 19.000 0.025 0.000 0.954 124 A HN 1.942 nan 8.150 nan 0.000 0.511 125 G N 0.331 109.121 108.800 -0.016 0.000 2.313 125 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.215 125 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.215 125 G C 0.601 175.484 174.900 -0.029 0.000 1.023 125 G CA 0.359 45.444 45.100 -0.024 0.000 0.626 125 G HN 2.309 nan 8.290 nan 0.000 0.503 126 V N -0.299 119.601 119.914 -0.023 0.000 2.881 126 V HA 0.724 4.840 4.120 -0.005 0.000 0.303 126 V C 0.253 176.334 176.094 -0.021 0.000 1.070 126 V CA -0.610 61.679 62.300 -0.019 0.000 1.074 126 V CB 1.490 33.303 31.823 -0.016 0.000 1.012 126 V HN 0.375 nan 8.190 nan 0.000 0.482 127 E N 2.362 122.562 120.200 -0.001 0.000 2.266 127 E HA 0.331 4.678 4.350 -0.005 0.000 0.277 127 E C 0.912 177.534 176.600 0.038 0.000 1.018 127 E CA -0.729 55.683 56.400 0.021 0.000 0.840 127 E CB 1.491 31.214 29.700 0.039 0.000 1.082 127 E HN 0.599 nan 8.360 nan 0.000 0.395 128 I N 3.461 124.072 120.570 0.068 0.000 2.143 128 I HA -0.416 3.751 4.170 -0.005 0.000 0.245 128 I C 2.248 178.394 176.117 0.048 0.000 1.068 128 I CA 1.965 63.287 61.300 0.038 0.000 1.326 128 I CB -1.090 36.961 38.000 0.084 0.000 1.028 128 I HN 0.666 nan 8.210 nan 0.000 0.412 129 K N 0.736 121.188 120.400 0.088 0.000 2.127 129 K HA -0.236 4.081 4.320 -0.005 0.000 0.208 129 K C 1.672 178.374 176.600 0.169 0.000 1.047 129 K CA 1.626 58.004 56.287 0.151 0.000 0.927 129 K CB -0.438 32.174 32.500 0.187 0.000 0.716 129 K HN 0.311 nan 8.250 nan 0.000 0.450 130 E N 1.445 121.700 120.200 0.093 0.000 2.058 130 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 130 E C 2.255 178.869 176.600 0.024 0.000 0.997 130 E CA 1.422 57.847 56.400 0.041 0.000 0.801 130 E CB -0.392 29.315 29.700 0.012 0.000 0.746 130 E HN 0.443 nan 8.360 nan 0.000 0.450 131 L N 0.338 121.569 121.223 0.014 0.000 2.012 131 L HA -0.126 4.211 4.340 -0.005 0.000 0.210 131 L C 2.633 179.523 176.870 0.034 0.000 1.073 131 L CA 1.448 56.290 54.840 0.004 0.000 0.748 131 L CB -1.251 40.793 42.059 -0.026 0.000 0.891 131 L HN 0.182 nan 8.230 nan 0.000 0.431 132 G N 0.544 109.382 108.800 0.063 0.000 2.553 132 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.218 132 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.218 132 G C 1.657 176.624 174.900 0.112 0.000 1.195 132 G CA 1.339 46.498 45.100 0.098 0.000 0.779 132 G HN 0.353 nan 8.290 nan 0.000 0.577 133 K N 0.851 121.329 120.400 0.130 0.000 2.009 133 K HA -0.048 4.269 4.320 -0.005 0.000 0.210 133 K C 2.821 179.425 176.600 0.006 0.000 1.049 133 K CA 1.597 57.910 56.287 0.044 0.000 0.929 133 K CB -0.552 31.857 32.500 -0.152 0.000 0.714 133 K HN 0.201 nan 8.250 nan 0.000 0.440 134 A N 1.822 124.640 122.820 -0.003 0.000 1.881 134 A HA -0.246 4.071 4.320 -0.005 0.000 0.219 134 A C 2.231 179.823 177.584 0.013 0.000 1.215 134 A CA 2.311 54.344 52.037 -0.006 0.000 0.648 134 A CB -0.945 18.052 19.000 -0.006 0.000 0.832 134 A HN 0.438 nan 8.150 nan 0.000 0.455 135 I N -0.886 119.702 120.570 0.030 0.000 2.118 135 I HA -0.331 3.835 4.170 -0.005 0.000 0.241 135 I C 2.613 178.763 176.117 0.055 0.000 1.070 135 I CA 2.094 63.421 61.300 0.045 0.000 1.327 135 I CB -0.435 37.601 38.000 0.061 0.000 1.034 135 I HN 0.571 nan 8.210 nan 0.000 0.405 136 E N 1.003 121.240 120.200 0.061 0.000 2.097 136 E HA -0.267 4.080 4.350 -0.005 0.000 0.196 136 E C 1.946 178.573 176.600 0.046 0.000 1.000 136 E CA 1.696 58.134 56.400 0.064 0.000 0.804 136 E CB -0.006 29.740 29.700 0.078 0.000 0.740 136 E HN 0.518 nan 8.360 nan 0.000 0.454 137 N N 0.439 119.152 118.700 0.022 0.000 2.058 137 N HA -0.168 4.569 4.740 -0.005 0.000 0.191 137 N C 1.674 177.197 175.510 0.022 0.000 1.037 137 N CA 1.179 54.234 53.050 0.009 0.000 0.848 137 N CB -0.341 38.138 38.487 -0.014 0.000 1.021 137 N HN 0.209 nan 8.380 nan 0.000 0.422 138 E N 1.412 121.628 120.200 0.027 0.000 2.070 138 E HA -0.118 4.229 4.350 -0.005 0.000 0.197 138 E C 2.278 178.926 176.600 0.079 0.000 1.004 138 E CA 0.616 57.039 56.400 0.039 0.000 0.805 138 E CB -0.501 29.218 29.700 0.030 0.000 0.744 138 E HN 0.462 nan 8.360 nan 0.000 0.451 139 I N 0.502 121.130 120.570 0.098 0.000 2.142 139 I HA -0.255 3.912 4.170 -0.005 0.000 0.240 139 I C 2.684 178.896 176.117 0.158 0.000 1.078 139 I CA 1.188 62.585 61.300 0.163 0.000 1.343 139 I CB -0.236 37.850 38.000 0.144 0.000 1.046 139 I HN 0.003 nan 8.210 nan 0.000 0.405 140 R N 1.169 121.722 120.500 0.087 0.000 2.115 140 R HA -0.152 4.185 4.340 -0.005 0.000 0.230 140 R C 2.229 178.524 176.300 -0.008 0.000 1.111 140 R CA 1.261 57.386 56.100 0.041 0.000 0.976 140 R CB -0.212 30.107 30.300 0.031 0.000 0.870 140 R HN 0.430 nan 8.270 nan 0.000 0.445 141 K N 0.486 120.884 120.400 -0.003 0.000 2.442 141 K HA -0.117 4.200 4.320 -0.005 0.000 0.198 141 K C 1.228 177.791 176.600 -0.061 0.000 1.042 141 K CA 1.236 57.506 56.287 -0.028 0.000 0.958 141 K CB 0.084 32.575 32.500 -0.016 0.000 0.766 141 K HN 0.051 nan 8.250 nan 0.000 0.474 142 R N 0.109 120.565 120.500 -0.073 0.000 2.427 142 R HA 0.107 4.444 4.340 -0.005 0.000 0.262 142 R C 0.446 176.403 176.300 -0.570 0.000 0.943 142 R CA 0.373 56.357 56.100 -0.194 0.000 1.081 142 R CB 0.601 30.911 30.300 0.016 0.000 1.166 142 R HN 0.528 nan 8.270 nan 0.000 0.534 143 G N 0.864 109.447 108.800 -0.362 0.000 2.155 143 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.257 143 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.257 143 G C 0.051 174.723 174.900 -0.379 0.000 0.983 143 G CA 0.151 45.023 45.100 -0.380 0.000 0.676 143 G HN 0.289 nan 8.290 nan 0.000 0.528 144 F N -0.309 119.645 119.950 0.006 0.000 2.432 144 F HA 0.690 5.214 4.527 -0.005 0.000 0.329 144 F C 0.713 176.519 175.800 0.009 0.000 1.076 144 F CA -1.194 56.810 58.000 0.006 0.000 1.018 144 F CB 1.404 40.410 39.000 0.010 0.000 1.201 144 F HN -0.186 nan 8.300 nan 0.000 0.489 145 K N 3.321 123.858 120.400 0.228 0.000 2.156 145 K HA 0.374 4.691 4.320 -0.005 0.000 0.271 145 K C -2.626 174.039 176.600 0.107 0.000 0.995 145 K CA -1.746 54.614 56.287 0.122 0.000 0.890 145 K CB 1.109 33.654 32.500 0.076 0.000 1.073 145 K HN 0.161 nan 8.250 nan 0.000 0.454 146 P HA 0.255 nan 4.420 nan 0.000 0.290 146 P C -0.587 176.744 177.300 0.051 0.000 1.275 146 P CA -0.595 62.558 63.100 0.088 0.000 0.841 146 P CB 0.999 32.754 31.700 0.090 0.000 1.042 147 I N 3.017 123.612 120.570 0.041 0.000 2.634 147 I HA -0.033 4.134 4.170 -0.005 0.000 0.284 147 I C 1.871 177.962 176.117 -0.044 0.000 1.124 147 I CA -0.045 61.228 61.300 -0.045 0.000 1.417 147 I CB 1.009 38.905 38.000 -0.174 0.000 1.396 147 I HN 0.250 nan 8.210 nan 0.000 0.571 148 V N 2.565 122.444 119.914 -0.059 0.000 3.590 148 V HA 0.072 4.188 4.120 -0.005 0.000 0.265 148 V C 1.158 177.210 176.094 -0.069 0.000 1.239 148 V CA 0.713 62.987 62.300 -0.043 0.000 1.117 148 V CB -0.477 31.328 31.823 -0.029 0.000 0.818 148 V HN 0.870 nan 8.190 nan 0.000 0.451 149 N N 0.012 118.641 118.700 -0.119 0.000 2.184 149 N HA 0.258 4.995 4.740 -0.005 0.000 0.206 149 N C -0.029 175.360 175.510 -0.201 0.000 1.151 149 N CA -0.108 52.861 53.050 -0.135 0.000 0.878 149 N CB 0.525 38.940 38.487 -0.120 0.000 1.014 149 N HN 0.498 nan 8.380 nan 0.000 0.512 150 L N 1.203 122.255 121.223 -0.286 0.000 2.346 150 L HA 0.579 4.916 4.340 -0.005 0.000 0.276 150 L C -0.562 176.212 176.870 -0.160 0.000 1.006 150 L CA -0.433 54.158 54.840 -0.413 0.000 0.817 150 L CB 1.775 43.190 42.059 -1.074 0.000 1.272 150 L HN 0.289 nan 8.230 nan 0.000 0.421 151 S N 1.126 116.854 115.700 0.047 0.000 2.615 151 S HA 0.536 5.003 4.470 -0.005 0.000 0.268 151 S C -0.307 174.467 174.600 0.290 0.000 1.146 151 S CA -0.544 57.769 58.200 0.188 0.000 0.818 151 S CB 0.939 64.201 63.200 0.103 0.000 1.111 151 S HN 0.754 nan 8.310 nan 0.000 0.465 152 G N 0.183 109.140 108.800 0.262 0.000 2.720 152 G HA2 0.466 4.423 3.960 -0.005 0.000 0.237 152 G HA3 0.466 4.423 3.960 -0.005 0.000 0.237 152 G C -0.280 174.827 174.900 0.344 0.000 1.239 152 G CA 0.310 45.565 45.100 0.258 0.000 0.847 152 G HN 1.423 nan 8.290 nan 0.000 0.593 153 H N -2.479 116.732 119.070 0.235 0.000 3.046 153 H HA 0.621 5.173 4.556 -0.005 0.000 0.361 153 H C -0.700 174.668 175.328 0.066 0.000 1.235 153 H CA -1.165 54.998 56.048 0.192 0.000 1.146 153 H CB 1.638 31.562 29.762 0.270 0.000 1.859 153 H HN 0.525 nan 8.280 nan 0.000 0.548 154 K N 2.578 122.890 120.400 -0.148 0.000 2.227 154 K HA 0.390 4.707 4.320 -0.005 0.000 0.280 154 K C -0.892 175.499 176.600 -0.349 0.000 1.041 154 K CA -0.516 55.295 56.287 -0.792 0.000 0.905 154 K CB 0.659 32.445 32.500 -1.191 0.000 1.068 154 K HN 0.599 nan 8.250 nan 0.000 0.470 155 I N 2.898 123.267 120.570 -0.335 0.000 2.566 155 I HA 0.291 4.458 4.170 -0.005 0.000 0.303 155 I C -0.043 175.978 176.117 -0.160 0.000 0.983 155 I CA -0.499 60.705 61.300 -0.161 0.000 1.235 155 I CB 1.629 39.565 38.000 -0.107 0.000 1.386 155 I HN 0.647 nan 8.210 nan 0.000 0.494 156 E N 2.828 122.955 120.200 -0.123 0.000 2.390 156 E HA 0.299 4.646 4.350 -0.005 0.000 0.277 156 E C -0.996 175.496 176.600 -0.181 0.000 0.939 156 E CA -1.110 55.219 56.400 -0.118 0.000 0.769 156 E CB 2.243 31.894 29.700 -0.081 0.000 1.251 156 E HN 0.387 nan 8.360 nan 0.000 0.450 157 R N 2.114 122.448 120.500 -0.277 0.000 2.549 157 R HA -0.120 4.217 4.340 -0.005 0.000 0.336 157 R C -0.780 175.379 176.300 -0.235 0.000 0.891 157 R CA 0.925 56.715 56.100 -0.516 0.000 1.102 157 R CB -0.296 29.666 30.300 -0.565 0.000 0.899 157 R HN 0.618 nan 8.270 nan 0.000 0.407 158 Y N 0.373 120.521 120.300 -0.253 0.000 4.032 158 Y HA -0.288 4.259 4.550 -0.005 0.000 0.230 158 Y C -0.415 175.432 175.900 -0.088 0.000 1.202 158 Y CA 1.301 59.303 58.100 -0.163 0.000 1.878 158 Y CB -1.246 37.141 38.460 -0.123 0.000 1.586 158 Y HN 0.549 nan 8.280 nan 0.000 0.673 159 K N 0.053 120.453 120.400 -0.001 0.000 2.695 159 K HA 0.497 4.814 4.320 -0.005 0.000 0.255 159 K C -0.056 176.518 176.600 -0.043 0.000 1.016 159 K CA -0.578 55.714 56.287 0.009 0.000 0.928 159 K CB 0.702 33.206 32.500 0.007 0.000 1.235 159 K HN 0.020 nan 8.250 nan 0.000 0.467 160 L N 2.904 124.087 121.223 -0.065 0.000 1.976 160 L HA 0.091 4.428 4.340 -0.005 0.000 0.209 160 L C -0.097 176.612 176.870 -0.268 0.000 1.071 160 L CA 1.849 56.572 54.840 -0.195 0.000 0.746 160 L CB -0.226 41.634 42.059 -0.332 0.000 0.890 160 L HN 0.773 nan 8.230 nan 0.000 0.432 161 H N -1.143 117.879 119.070 -0.080 0.000 2.691 161 H HA 0.470 5.023 4.556 -0.005 0.000 0.281 161 H C 0.694 175.999 175.328 -0.038 0.000 1.121 161 H CA 0.272 56.279 56.048 -0.070 0.000 1.254 161 H CB 1.040 30.698 29.762 -0.173 0.000 1.390 161 H HN 0.248 nan 8.280 nan 0.000 0.491 162 A N 2.630 125.473 122.820 0.038 0.000 2.259 162 A HA 0.352 4.668 4.320 -0.005 0.000 0.208 162 A C 1.942 179.513 177.584 -0.021 0.000 1.201 162 A CA 0.871 52.900 52.037 -0.013 0.000 0.824 162 A CB -0.309 18.648 19.000 -0.072 0.000 0.838 162 A HN 0.938 nan 8.150 nan 0.000 0.485 163 G N -1.031 107.771 108.800 0.003 0.000 2.799 163 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.200 163 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.200 163 G C -0.076 174.815 174.900 -0.014 0.000 1.206 163 G CA -0.095 44.999 45.100 -0.010 0.000 0.827 163 G HN 0.239 nan 8.290 nan 0.000 0.511 164 I N 3.242 123.775 120.570 -0.062 0.000 2.395 164 I HA 0.560 4.727 4.170 -0.005 0.000 0.289 164 I C 1.058 177.239 176.117 0.108 0.000 1.023 164 I CA -0.729 60.545 61.300 -0.044 0.000 1.350 164 I CB 0.794 38.636 38.000 -0.263 0.000 1.409 164 I HN 0.541 nan 8.210 nan 0.000 0.507 165 S N 6.732 122.510 115.700 0.130 0.000 2.704 165 S HA 0.785 5.252 4.470 -0.005 0.000 0.305 165 S C -0.339 174.362 174.600 0.169 0.000 1.107 165 S CA -0.776 57.531 58.200 0.178 0.000 0.993 165 S CB 2.295 65.563 63.200 0.112 0.000 1.110 165 S HN 0.398 nan 8.310 nan 0.000 0.534 166 I N 1.644 122.310 120.570 0.161 0.000 2.698 166 I HA 0.317 4.484 4.170 -0.005 0.000 0.276 166 I C -2.707 173.467 176.117 0.096 0.000 1.166 166 I CA -2.176 59.179 61.300 0.092 0.000 1.101 166 I CB 1.532 39.564 38.000 0.054 0.000 1.305 166 I HN 0.405 nan 8.210 nan 0.000 0.526 167 P HA 0.017 nan 4.420 nan 0.000 0.270 167 P C -0.241 177.109 177.300 0.083 0.000 1.221 167 P CA 0.328 63.471 63.100 0.072 0.000 0.788 167 P CB 0.500 32.230 31.700 0.050 0.000 0.904 168 N N 0.057 118.808 118.700 0.085 0.000 2.251 168 N HA 0.211 4.948 4.740 -0.005 0.000 0.217 168 N C 0.171 175.733 175.510 0.085 0.000 1.124 168 N CA -0.171 52.937 53.050 0.095 0.000 0.843 168 N CB -0.326 38.232 38.487 0.118 0.000 1.024 168 N HN 0.407 nan 8.380 nan 0.000 0.501 169 I N -4.334 116.285 120.570 0.083 0.000 3.264 169 I HA 0.469 4.636 4.170 -0.005 0.000 0.315 169 I C -1.444 174.756 176.117 0.137 0.000 1.154 169 I CA -1.429 59.929 61.300 0.096 0.000 0.962 169 I CB 1.663 39.701 38.000 0.064 0.000 1.265 169 I HN -0.163 nan 8.210 nan 0.000 0.463 170 Y N 2.565 122.869 120.300 0.007 0.000 2.434 170 Y HA 0.554 5.100 4.550 -0.005 0.000 0.341 170 Y C -0.576 175.320 175.900 -0.007 0.000 0.965 170 Y CA -0.566 57.533 58.100 -0.002 0.000 1.205 170 Y CB 0.707 39.162 38.460 -0.009 0.000 1.121 170 Y HN 0.458 nan 8.280 nan 0.000 0.507 171 R N 8.243 128.506 120.500 -0.395 0.000 2.246 171 R HA 0.218 4.554 4.340 -0.005 0.000 0.332 171 R C -1.959 173.955 176.300 -0.643 0.000 0.974 171 R CA -1.950 53.906 56.100 -0.407 0.000 0.837 171 R CB 1.032 31.239 30.300 -0.155 0.000 1.145 171 R HN 0.567 nan 8.270 nan 0.000 0.467 172 P HA -0.191 nan 4.420 nan 0.000 0.223 172 P C 0.115 177.082 177.300 -0.554 0.000 1.140 172 P CA 1.489 64.132 63.100 -0.762 0.000 0.783 172 P CB 0.221 31.558 31.700 -0.604 0.000 0.759 173 H N -1.978 117.001 119.070 -0.152 0.000 2.755 173 H HA 0.137 4.690 4.556 -0.005 0.000 0.273 173 H C 0.040 175.353 175.328 -0.024 0.000 1.055 173 H CA -0.479 55.533 56.048 -0.061 0.000 1.191 173 H CB 0.117 29.853 29.762 -0.043 0.000 1.536 173 H HN -0.015 nan 8.280 nan 0.000 0.529 174 D N 2.095 122.516 120.400 0.035 0.000 2.385 174 D HA -0.035 4.602 4.640 -0.005 0.000 0.260 174 D C 0.306 176.662 176.300 0.094 0.000 1.326 174 D CA 0.200 54.242 54.000 0.070 0.000 1.023 174 D CB 0.064 40.891 40.800 0.045 0.000 1.083 174 D HN 0.577 nan 8.370 nan 0.000 0.517 175 N N 1.771 120.543 118.700 0.121 0.000 2.416 175 N HA -0.056 4.681 4.740 -0.005 0.000 0.267 175 N C -0.262 175.314 175.510 0.110 0.000 1.294 175 N CA -0.665 52.446 53.050 0.102 0.000 0.891 175 N CB -0.484 38.056 38.487 0.088 0.000 1.238 175 N HN 0.270 nan 8.380 nan 0.000 0.508 176 Y N 0.938 121.270 120.300 0.054 0.000 2.480 176 Y HA 0.335 4.882 4.550 -0.005 0.000 0.338 176 Y C -0.435 175.495 175.900 0.050 0.000 1.220 176 Y CA -0.306 57.834 58.100 0.067 0.000 1.430 176 Y CB 0.857 39.379 38.460 0.103 0.000 1.311 176 Y HN -0.073 nan 8.280 nan 0.000 0.575 177 V N 7.587 127.020 119.914 -0.801 0.000 2.384 177 V HA 0.172 4.289 4.120 -0.005 0.000 0.287 177 V C -0.102 175.667 176.094 -0.542 0.000 1.020 177 V CA -1.143 60.869 62.300 -0.480 0.000 0.850 177 V CB 1.297 32.956 31.823 -0.275 0.000 0.987 177 V HN 0.700 nan 8.190 nan 0.000 0.436 178 L N 5.230 126.375 121.223 -0.131 0.000 2.745 178 L HA 0.061 4.398 4.340 -0.005 0.000 0.273 178 L C 0.617 177.504 176.870 0.029 0.000 1.156 178 L CA 0.477 55.358 54.840 0.069 0.000 0.982 178 L CB -0.334 41.745 42.059 0.034 0.000 1.295 178 L HN 0.669 nan 8.230 nan 0.000 0.483 179 K N 2.529 122.985 120.400 0.094 0.000 2.127 179 K HA 0.257 4.574 4.320 -0.005 0.000 0.240 179 K C -0.040 176.624 176.600 0.107 0.000 1.024 179 K CA -0.650 55.678 56.287 0.067 0.000 0.918 179 K CB 0.819 33.364 32.500 0.077 0.000 1.108 179 K HN 0.410 nan 8.250 nan 0.000 0.485 180 E N -0.192 120.053 120.200 0.076 0.000 2.313 180 E HA 0.212 4.559 4.350 -0.005 0.000 0.276 180 E C 0.233 176.886 176.600 0.088 0.000 1.031 180 E CA 0.385 56.830 56.400 0.074 0.000 0.857 180 E CB 0.522 30.252 29.700 0.049 0.000 1.040 180 E HN 0.684 nan 8.360 nan 0.000 0.408 181 G N 3.746 112.601 108.800 0.093 0.000 2.175 181 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.244 181 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.244 181 G C -0.252 174.719 174.900 0.118 0.000 0.982 181 G CA 0.061 45.216 45.100 0.092 0.000 0.641 181 G HN 0.629 nan 8.290 nan 0.000 0.527 182 D N 0.003 120.501 120.400 0.163 0.000 2.389 182 D HA 0.485 5.122 4.640 -0.005 0.000 0.247 182 D C 0.056 176.475 176.300 0.197 0.000 1.128 182 D CA 0.152 54.283 54.000 0.220 0.000 0.884 182 D CB 1.781 42.825 40.800 0.406 0.000 1.194 182 D HN 0.114 nan 8.370 nan 0.000 0.441 183 V N 4.431 124.391 119.914 0.076 0.000 2.378 183 V HA 0.439 4.556 4.120 -0.005 0.000 0.288 183 V C -0.974 175.053 176.094 -0.112 0.000 1.016 183 V CA -0.496 61.831 62.300 0.046 0.000 0.840 183 V CB 0.579 32.420 31.823 0.029 0.000 0.994 183 V HN 0.367 nan 8.190 nan 0.000 0.431 184 F N 3.389 123.339 119.950 -0.001 0.000 2.576 184 F HA 0.784 5.309 4.527 -0.004 0.000 0.313 184 F C 0.311 176.055 175.800 -0.095 0.000 1.078 184 F CA -0.623 57.347 58.000 -0.050 0.000 0.921 184 F CB 2.193 41.186 39.000 -0.011 0.000 1.232 184 F HN 0.478 nan 8.300 nan 0.000 0.459 185 A N 4.653 127.463 122.820 -0.018 0.000 2.256 185 A HA 0.732 5.049 4.320 -0.005 0.000 0.317 185 A C -0.743 176.824 177.584 -0.029 0.000 1.318 185 A CA -0.457 51.490 52.037 -0.151 0.000 0.894 185 A CB -0.057 18.549 19.000 -0.656 0.000 1.165 185 A HN 0.682 nan 8.150 nan 0.000 0.525 186 I N 2.664 123.268 120.570 0.058 0.000 2.331 186 I HA 0.326 4.493 4.170 -0.005 0.000 0.292 186 I C 0.343 176.498 176.117 0.064 0.000 0.998 186 I CA 0.002 61.344 61.300 0.070 0.000 1.267 186 I CB 1.353 39.388 38.000 0.059 0.000 1.386 186 I HN 0.825 nan 8.210 nan 0.000 0.476 187 E N 8.308 128.562 120.200 0.090 0.000 2.768 187 E HA 0.353 4.700 4.350 -0.005 0.000 0.290 187 E C -2.945 173.706 176.600 0.085 0.000 1.100 187 E CA -1.747 54.686 56.400 0.055 0.000 0.768 187 E CB 1.523 31.256 29.700 0.056 0.000 1.501 187 E HN 0.213 nan 8.360 nan 0.000 0.384 188 P HA 0.218 nan 4.420 nan 0.000 0.280 188 P C -1.007 176.338 177.300 0.074 0.000 1.244 188 P CA -0.249 62.927 63.100 0.126 0.000 0.784 188 P CB 0.499 32.256 31.700 0.094 0.000 0.913 189 F N 1.739 121.705 119.950 0.026 0.000 2.469 189 F HA 0.601 5.125 4.527 -0.006 0.000 0.332 189 F C 0.688 176.478 175.800 -0.016 0.000 1.103 189 F CA -0.525 57.470 58.000 -0.009 0.000 0.979 189 F CB 1.948 40.931 39.000 -0.028 0.000 1.137 189 F HN 0.322 nan 8.300 nan 0.000 0.463 190 A N 1.990 124.880 122.820 0.117 0.000 2.380 190 A HA 0.861 5.178 4.320 -0.005 0.000 0.315 190 A C -0.626 176.925 177.584 -0.056 0.000 1.101 190 A CA -0.583 51.467 52.037 0.020 0.000 0.771 190 A CB 1.995 20.955 19.000 -0.067 0.000 1.287 190 A HN 0.659 nan 8.150 nan 0.000 0.436 191 T N -0.369 114.152 114.554 -0.054 0.000 2.802 191 T HA 0.474 4.821 4.350 -0.005 0.000 0.311 191 T C 0.047 174.748 174.700 0.003 0.000 1.405 191 T CA 0.084 62.140 62.100 -0.074 0.000 1.016 191 T CB 0.832 69.682 68.868 -0.030 0.000 1.352 191 T HN 1.027 nan 8.240 nan 0.000 0.498 192 I N 0.043 120.612 120.570 -0.002 0.000 4.018 192 I HA 0.486 4.653 4.170 -0.005 0.000 0.337 192 I C 1.306 177.453 176.117 0.051 0.000 1.327 192 I CA -0.500 60.857 61.300 0.094 0.000 1.100 192 I CB -0.388 37.672 38.000 0.101 0.000 1.025 192 I HN 0.546 nan 8.210 nan 0.000 0.396 193 G N 1.477 110.286 108.800 0.014 0.000 2.913 193 G HA2 0.303 4.260 3.960 -0.005 0.000 0.145 193 G HA3 0.303 4.260 3.960 -0.005 0.000 0.145 193 G C 1.197 176.103 174.900 0.010 0.000 1.801 193 G CA 0.621 45.724 45.100 0.004 0.000 1.033 193 G HN 0.326 nan 8.290 nan 0.000 0.495 194 A N -2.384 120.434 122.820 -0.004 0.000 1.997 194 A HA 0.475 4.792 4.320 -0.005 0.000 0.212 194 A C 1.806 179.388 177.584 -0.004 0.000 1.178 194 A CA 1.586 53.621 52.037 -0.004 0.000 0.698 194 A CB -0.153 18.839 19.000 -0.014 0.000 0.842 194 A HN 2.222 nan 8.150 nan 0.000 0.458 195 G N -1.416 107.377 108.800 -0.013 0.000 2.143 195 G HA2 -0.129 3.828 3.960 -0.005 0.000 0.175 195 G HA3 -0.129 3.828 3.960 -0.005 0.000 0.175 195 G C -0.138 174.736 174.900 -0.044 0.000 1.004 195 G CA 0.310 45.401 45.100 -0.014 0.000 0.671 195 G HN 0.853 nan 8.290 nan 0.000 0.512 196 Q N -0.469 119.295 119.800 -0.059 0.000 2.456 196 Q HA 0.717 5.054 4.340 -0.005 0.000 0.284 196 Q C -0.625 175.314 176.000 -0.102 0.000 1.061 196 Q CA -0.537 55.216 55.803 -0.083 0.000 0.799 196 Q CB 3.137 31.838 28.738 -0.062 0.000 1.445 196 Q HN 1.016 nan 8.270 nan 0.000 0.411 197 V N 1.055 120.890 119.914 -0.132 0.000 2.769 197 V HA 0.809 4.926 4.120 -0.005 0.000 0.312 197 V C -0.503 175.522 176.094 -0.116 0.000 1.061 197 V CA -0.720 61.497 62.300 -0.137 0.000 0.931 197 V CB 1.514 33.217 31.823 -0.200 0.000 1.010 197 V HN 0.820 nan 8.190 nan 0.000 0.433 198 I N -0.073 120.439 120.570 -0.096 0.000 2.846 198 I HA 0.721 4.888 4.170 -0.005 0.000 0.307 198 I C -0.402 175.668 176.117 -0.079 0.000 1.053 198 I CA -0.829 60.423 61.300 -0.080 0.000 1.050 198 I CB 2.365 40.327 38.000 -0.064 0.000 1.239 198 I HN 0.714 nan 8.210 nan 0.000 0.439 199 E N 3.184 123.343 120.200 -0.067 0.000 2.283 199 E HA 0.492 4.838 4.350 -0.005 0.000 0.278 199 E C -0.819 175.743 176.600 -0.063 0.000 1.027 199 E CA -0.718 55.646 56.400 -0.060 0.000 0.843 199 E CB 2.131 31.798 29.700 -0.055 0.000 1.062 199 E HN 0.558 nan 8.360 nan 0.000 0.401 200 V N 0.355 120.230 119.914 -0.065 0.000 2.841 200 V HA 0.538 4.655 4.120 -0.005 0.000 0.310 200 V C -2.768 173.277 176.094 -0.080 0.000 1.090 200 V CA -2.915 59.344 62.300 -0.070 0.000 0.930 200 V CB 1.597 33.380 31.823 -0.068 0.000 1.014 200 V HN 0.450 nan 8.190 nan 0.000 0.425 201 P HA 0.353 nan 4.420 nan 0.000 0.271 201 P C -2.422 174.816 177.300 -0.103 0.000 1.233 201 P CA -0.577 62.457 63.100 -0.109 0.000 0.789 201 P CB -0.033 31.605 31.700 -0.102 0.000 0.951 202 P HA 0.193 nan 4.420 nan 0.000 0.284 202 P C -1.021 176.159 177.300 -0.200 0.000 1.292 202 P CA -0.235 62.759 63.100 -0.177 0.000 0.800 202 P CB 0.556 32.117 31.700 -0.231 0.000 1.188 203 T N 1.342 115.731 114.554 -0.275 0.000 2.832 203 T HA 0.312 4.659 4.350 -0.005 0.000 0.313 203 T C 1.199 175.696 174.700 -0.338 0.000 1.035 203 T CA -0.380 61.497 62.100 -0.372 0.000 0.950 203 T CB 0.015 68.557 68.868 -0.543 0.000 0.984 203 T HN 0.221 nan 8.240 nan 0.000 0.486 204 L N 2.214 123.284 121.223 -0.255 0.000 2.253 204 L HA 0.407 4.743 4.340 -0.005 0.000 0.205 204 L C 0.784 177.592 176.870 -0.104 0.000 1.078 204 L CA 0.519 55.257 54.840 -0.170 0.000 0.805 204 L CB -0.046 41.917 42.059 -0.159 0.000 0.963 204 L HN 0.496 nan 8.230 nan 0.000 0.459 205 I N -0.846 119.588 120.570 -0.227 0.000 2.428 205 I HA 0.262 4.428 4.170 -0.005 0.000 0.296 205 I C -0.859 175.071 176.117 -0.311 0.000 0.985 205 I CA -0.376 60.759 61.300 -0.275 0.000 1.260 205 I CB 1.406 39.203 38.000 -0.339 0.000 1.389 205 I HN -0.093 nan 8.210 nan 0.000 0.484 206 Y N 4.466 124.390 120.300 -0.626 0.000 2.638 206 Y HA 0.599 5.147 4.550 -0.004 0.000 0.339 206 Y C -0.405 175.172 175.900 -0.539 0.000 1.084 206 Y CA -1.032 56.682 58.100 -0.645 0.000 1.068 206 Y CB 2.243 40.186 38.460 -0.861 0.000 1.294 206 Y HN 0.397 nan 8.280 nan 0.000 0.480 207 M N 1.746 121.371 119.600 0.042 0.000 2.327 207 M HA 0.343 4.820 4.480 -0.005 0.000 0.298 207 M C -1.900 174.622 176.300 0.371 0.000 1.065 207 M CA -0.886 54.589 55.300 0.290 0.000 0.916 207 M CB 0.994 33.914 32.600 0.534 0.000 1.630 207 M HN 0.508 nan 8.290 nan 0.000 0.442 208 Y N 4.996 125.561 120.300 0.441 0.000 2.411 208 Y HA 0.449 4.997 4.550 -0.003 0.000 0.333 208 Y C 0.343 176.383 175.900 0.234 0.000 1.186 208 Y CA 0.907 59.227 58.100 0.367 0.000 1.381 208 Y CB 0.931 39.587 38.460 0.326 0.000 1.273 208 Y HN 0.622 nan 8.280 nan 0.000 0.546 209 V N 3.589 122.801 119.914 -1.170 0.000 3.177 209 V HA 0.510 4.626 4.120 -0.005 0.000 0.220 209 V C -0.263 175.393 176.094 -0.731 0.000 1.395 209 V CA 0.380 62.234 62.300 -0.743 0.000 1.317 209 V CB 0.305 31.972 31.823 -0.260 0.000 1.148 209 V HN 0.786 nan 8.190 nan 0.000 0.499 210 R N 0.276 120.406 120.500 -0.618 0.000 2.664 210 R HA 0.280 4.617 4.340 -0.005 0.000 0.260 210 R C -1.867 174.432 176.300 -0.001 0.000 1.062 210 R CA -0.486 55.498 56.100 -0.193 0.000 0.902 210 R CB 1.566 31.795 30.300 -0.118 0.000 1.258 210 R HN 0.369 nan 8.270 nan 0.000 0.465 211 D N 2.286 122.744 120.400 0.096 0.000 2.450 211 D HA 0.163 4.800 4.640 -0.005 0.000 0.247 211 D C -0.811 175.510 176.300 0.035 0.000 1.162 211 D CA 0.697 54.751 54.000 0.090 0.000 0.879 211 D CB 1.568 42.408 40.800 0.068 0.000 1.163 211 D HN 0.245 nan 8.370 nan 0.000 0.472 212 V N 4.879 124.810 119.914 0.029 0.000 2.577 212 V HA 0.265 4.382 4.120 -0.005 0.000 0.294 212 V C -2.575 173.520 176.094 0.002 0.000 1.052 212 V CA -1.727 60.579 62.300 0.009 0.000 0.891 212 V CB 2.268 34.095 31.823 0.007 0.000 1.017 212 V HN 0.349 nan 8.190 nan 0.000 0.436 213 P HA 0.119 nan 4.420 nan 0.000 0.260 213 P C -0.405 176.886 177.300 -0.015 0.000 1.185 213 P CA 0.455 63.542 63.100 -0.021 0.000 0.763 213 P CB 1.006 32.694 31.700 -0.019 0.000 0.776 214 V N 5.488 125.389 119.914 -0.022 0.000 2.630 214 V HA 0.273 4.390 4.120 -0.005 0.000 0.305 214 V C 1.779 177.867 176.094 -0.009 0.000 1.046 214 V CA -0.686 61.609 62.300 -0.009 0.000 0.934 214 V CB 1.878 33.699 31.823 -0.003 0.000 1.003 214 V HN 0.463 nan 8.190 nan 0.000 0.451 215 R N 1.608 122.110 120.500 0.004 0.000 2.052 215 R HA 0.086 4.423 4.340 -0.005 0.000 0.226 215 R C 0.600 176.912 176.300 0.021 0.000 1.145 215 R CA 0.589 56.694 56.100 0.010 0.000 0.952 215 R CB -0.545 29.762 30.300 0.013 0.000 0.847 215 R HN 0.491 nan 8.270 nan 0.000 0.431 216 V N 3.155 123.086 119.914 0.028 0.000 2.479 216 V HA -0.100 4.017 4.120 -0.005 0.000 0.284 216 V C 1.875 178.006 176.094 0.061 0.000 0.981 216 V CA 0.341 62.667 62.300 0.043 0.000 1.139 216 V CB 0.041 31.889 31.823 0.043 0.000 0.947 216 V HN 0.370 nan 8.190 nan 0.000 0.468 217 A N 4.709 127.582 122.820 0.089 0.000 1.863 217 A HA -0.328 3.989 4.320 -0.005 0.000 0.218 217 A C 2.102 179.834 177.584 0.246 0.000 1.233 217 A CA 2.436 54.574 52.037 0.168 0.000 0.655 217 A CB -0.711 18.405 19.000 0.194 0.000 0.839 217 A HN 0.843 nan 8.150 nan 0.000 0.454 218 Q N -0.489 119.427 119.800 0.193 0.000 2.118 218 Q HA -0.203 4.134 4.340 -0.005 0.000 0.211 218 Q C 2.110 178.211 176.000 0.168 0.000 0.998 218 Q CA 2.892 58.805 55.803 0.184 0.000 0.872 218 Q CB -0.830 27.965 28.738 0.095 0.000 0.925 218 Q HN 0.660 nan 8.270 nan 0.000 0.414 219 A N 0.536 123.420 122.820 0.106 0.000 1.859 219 A HA -0.305 4.011 4.320 -0.005 0.000 0.217 219 A C 2.170 179.787 177.584 0.055 0.000 1.198 219 A CA 2.225 54.307 52.037 0.075 0.000 0.629 219 A CB -0.936 18.098 19.000 0.056 0.000 0.830 219 A HN 0.516 nan 8.150 nan 0.000 0.446 220 R N -1.414 119.093 120.500 0.011 0.000 2.112 220 R HA -0.218 4.119 4.340 -0.005 0.000 0.242 220 R C 1.919 178.120 176.300 -0.166 0.000 1.137 220 R CA 2.409 58.441 56.100 -0.112 0.000 0.944 220 R CB -0.577 29.590 30.300 -0.223 0.000 0.857 220 R HN 0.484 nan 8.270 nan 0.000 0.435 221 F N 0.517 120.466 119.950 -0.003 0.000 2.134 221 F HA -0.175 4.347 4.527 -0.008 0.000 0.299 221 F C 2.236 178.019 175.800 -0.030 0.000 1.097 221 F CA 1.076 59.065 58.000 -0.020 0.000 1.264 221 F CB -0.495 38.492 39.000 -0.022 0.000 1.001 221 F HN 0.133 nan 8.300 nan 0.000 0.479 222 L N 0.230 121.542 121.223 0.148 0.000 1.990 222 L HA -0.229 4.108 4.340 -0.005 0.000 0.213 222 L C 2.279 179.164 176.870 0.026 0.000 1.072 222 L CA 1.654 56.535 54.840 0.069 0.000 0.755 222 L CB -1.027 41.069 42.059 0.062 0.000 0.889 222 L HN 0.194 nan 8.230 nan 0.000 0.432 223 L N 0.183 121.427 121.223 0.033 0.000 1.990 223 L HA -0.185 4.152 4.340 -0.005 0.000 0.213 223 L C 2.547 179.398 176.870 -0.033 0.000 1.072 223 L CA 2.389 57.251 54.840 0.037 0.000 0.755 223 L CB -1.300 40.793 42.059 0.055 0.000 0.889 223 L HN 0.339 nan 8.230 nan 0.000 0.432 224 A N -0.376 122.409 122.820 -0.059 0.000 1.892 224 A HA -0.332 3.985 4.320 -0.005 0.000 0.218 224 A C 2.488 180.005 177.584 -0.112 0.000 1.188 224 A CA 2.387 54.369 52.037 -0.091 0.000 0.631 224 A CB -0.845 18.107 19.000 -0.079 0.000 0.822 224 A HN 0.593 nan 8.150 nan 0.000 0.447 225 K N -0.355 119.996 120.400 -0.082 0.000 2.020 225 K HA -0.178 4.139 4.320 -0.005 0.000 0.212 225 K C 1.901 178.336 176.600 -0.276 0.000 1.050 225 K CA 1.843 58.040 56.287 -0.150 0.000 0.929 225 K CB -0.417 32.010 32.500 -0.121 0.000 0.714 225 K HN 0.493 nan 8.250 nan 0.000 0.443 226 I N 1.403 121.818 120.570 -0.259 0.000 2.068 226 I HA -0.412 3.755 4.170 -0.005 0.000 0.238 226 I C 2.329 178.230 176.117 -0.360 0.000 1.046 226 I CA 1.922 63.023 61.300 -0.332 0.000 1.306 226 I CB -0.343 37.567 38.000 -0.150 0.000 1.023 226 I HN 0.244 nan 8.210 nan 0.000 0.399 227 K N 0.665 120.832 120.400 -0.389 0.000 2.015 227 K HA -0.302 4.015 4.320 -0.005 0.000 0.220 227 K C 2.043 178.416 176.600 -0.378 0.000 1.055 227 K CA 2.611 58.560 56.287 -0.564 0.000 0.951 227 K CB -0.512 31.740 32.500 -0.414 0.000 0.725 227 K HN 0.409 nan 8.250 nan 0.000 0.449 228 R N 1.192 121.521 120.500 -0.284 0.000 2.148 228 R HA -0.041 4.295 4.340 -0.005 0.000 0.227 228 R C 1.597 177.753 176.300 -0.241 0.000 1.103 228 R CA 1.561 57.526 56.100 -0.224 0.000 0.983 228 R CB -0.253 29.945 30.300 -0.170 0.000 0.874 228 R HN 0.321 nan 8.270 nan 0.000 0.451 229 E N -1.030 118.949 120.200 -0.367 0.000 2.307 229 E HA 0.021 4.368 4.350 -0.005 0.000 0.195 229 E C 0.680 177.059 176.600 -0.368 0.000 0.975 229 E CA 0.470 56.584 56.400 -0.478 0.000 0.878 229 E CB 0.260 29.501 29.700 -0.766 0.000 0.845 229 E HN 0.379 nan 8.360 nan 0.000 0.488 230 Y N -0.668 119.579 120.300 -0.087 0.000 2.638 230 Y HA 0.286 4.834 4.550 -0.003 0.000 0.275 230 Y C 1.425 177.352 175.900 0.044 0.000 1.122 230 Y CA 0.415 58.534 58.100 0.031 0.000 1.266 230 Y CB 0.195 38.652 38.460 -0.005 0.000 1.317 230 Y HN 0.060 nan 8.280 nan 0.000 0.501 231 G N 0.720 109.557 108.800 0.061 0.000 2.528 231 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.262 231 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.262 231 G C 1.025 176.040 174.900 0.192 0.000 1.200 231 G CA 0.712 45.805 45.100 -0.012 0.000 0.951 231 G HN 0.323 nan 8.290 nan 0.000 0.566 232 T N 0.364 115.030 114.554 0.187 0.000 3.118 232 T HA 0.383 4.729 4.350 -0.005 0.000 0.260 232 T C 1.352 176.217 174.700 0.275 0.000 1.139 232 T CA 1.012 63.278 62.100 0.277 0.000 1.085 232 T CB -0.122 68.858 68.868 0.186 0.000 0.934 232 T HN 0.547 nan 8.240 nan 0.000 0.518 233 L N 2.964 124.354 121.223 0.278 0.000 2.371 233 L HA 0.367 4.703 4.340 -0.005 0.000 0.272 233 L C -2.002 175.072 176.870 0.339 0.000 1.124 233 L CA -2.520 52.479 54.840 0.264 0.000 0.816 233 L CB 0.457 42.659 42.059 0.238 0.000 1.129 233 L HN -0.043 nan 8.230 nan 0.000 0.448 234 P HA 0.168 nan 4.420 nan 0.000 0.275 234 P C -1.182 176.169 177.300 0.085 0.000 1.228 234 P CA 0.015 63.192 63.100 0.128 0.000 0.786 234 P CB 0.765 32.434 31.700 -0.051 0.000 0.927 235 F N -0.520 119.345 119.950 -0.143 0.000 2.706 235 F HA 0.858 5.383 4.527 -0.003 0.000 0.328 235 F C -1.231 174.220 175.800 -0.582 0.000 1.123 235 F CA -1.736 55.934 58.000 -0.550 0.000 0.978 235 F CB 0.690 39.296 39.000 -0.656 0.000 1.404 235 F HN 0.401 nan 8.300 nan 0.000 0.497 236 A N 0.288 122.618 122.820 -0.817 0.000 2.325 236 A HA 0.440 4.757 4.320 -0.005 0.000 0.333 236 A C -0.290 177.298 177.584 0.007 0.000 1.155 236 A CA -0.613 51.090 52.037 -0.557 0.000 0.814 236 A CB 0.390 18.817 19.000 -0.955 0.000 1.206 236 A HN 1.060 nan 8.150 nan 0.000 0.482 237 Y N 2.010 122.301 120.300 -0.014 0.000 2.224 237 Y HA -0.189 4.358 4.550 -0.004 0.000 0.289 237 Y C 2.239 178.230 175.900 0.152 0.000 1.146 237 Y CA 2.356 60.517 58.100 0.101 0.000 1.182 237 Y CB -0.031 38.487 38.460 0.096 0.000 0.983 237 Y HN 0.777 nan 8.280 nan 0.000 0.524 238 R N -0.726 119.939 120.500 0.276 0.000 2.200 238 R HA -0.194 4.143 4.340 -0.005 0.000 0.234 238 R C 1.202 177.725 176.300 0.371 0.000 1.127 238 R CA 1.715 57.981 56.100 0.275 0.000 0.989 238 R CB -0.566 29.901 30.300 0.279 0.000 0.869 238 R HN 0.444 nan 8.270 nan 0.000 0.459 239 W N 0.170 121.531 121.300 0.102 0.000 2.937 239 W HA 0.131 4.789 4.660 -0.004 0.000 0.245 239 W C 0.967 177.555 176.519 0.114 0.000 1.306 239 W CA 0.318 57.730 57.345 0.111 0.000 1.470 239 W CB 0.034 29.559 29.460 0.107 0.000 1.132 239 W HN 0.126 nan 8.180 nan 0.000 0.675 240 L N -1.065 120.310 121.223 0.253 0.000 2.966 240 L HA 0.215 4.552 4.340 -0.005 0.000 0.262 240 L C 1.809 178.645 176.870 -0.058 0.000 1.165 240 L CA -0.031 54.870 54.840 0.101 0.000 0.978 240 L CB -0.611 41.498 42.059 0.083 0.000 1.337 240 L HN -0.192 nan 8.230 nan 0.000 0.563 241 Q N 1.964 121.695 119.800 -0.116 0.000 2.576 241 Q HA -0.124 4.213 4.340 -0.005 0.000 0.218 241 Q C 1.063 177.030 176.000 -0.054 0.000 0.983 241 Q CA 1.338 57.037 55.803 -0.172 0.000 0.920 241 Q CB 0.009 28.672 28.738 -0.125 0.000 0.973 241 Q HN 0.766 nan 8.270 nan 0.000 0.528 242 N N -2.524 116.165 118.700 -0.017 0.000 2.143 242 N HA 0.012 4.749 4.740 -0.005 0.000 0.222 242 N C 0.387 175.891 175.510 -0.010 0.000 1.264 242 N CA -0.182 52.864 53.050 -0.005 0.000 0.897 242 N CB 0.394 38.886 38.487 0.007 0.000 1.092 242 N HN -0.037 nan 8.380 nan 0.000 0.516 243 D N 1.377 121.769 120.400 -0.013 0.000 2.328 243 D HA 0.128 4.765 4.640 -0.005 0.000 0.226 243 D C 0.293 176.582 176.300 -0.019 0.000 1.066 243 D CA 0.478 54.468 54.000 -0.016 0.000 0.861 243 D CB 0.352 41.144 40.800 -0.014 0.000 0.912 243 D HN 0.502 nan 8.370 nan 0.000 0.521 244 M N -2.490 117.099 119.600 -0.018 0.000 3.043 244 M HA 0.280 4.757 4.480 -0.005 0.000 0.264 244 M C -3.022 173.274 176.300 -0.006 0.000 0.969 244 M CA -1.372 53.922 55.300 -0.011 0.000 0.785 244 M CB 1.520 34.118 32.600 -0.005 0.000 1.634 244 M HN -0.410 nan 8.290 nan 0.000 0.560 245 P HA -0.001 nan 4.420 nan 0.000 0.264 245 P C 0.116 177.435 177.300 0.032 0.000 1.193 245 P CA 0.376 63.487 63.100 0.019 0.000 0.763 245 P CB 0.813 32.527 31.700 0.023 0.000 0.810 246 E N 3.385 123.612 120.200 0.045 0.000 2.136 246 E HA -0.244 4.103 4.350 -0.005 0.000 0.208 246 E C 1.821 178.490 176.600 0.114 0.000 1.035 246 E CA 2.537 58.988 56.400 0.086 0.000 0.838 246 E CB -0.691 29.082 29.700 0.122 0.000 0.748 246 E HN 0.687 nan 8.360 nan 0.000 0.459 247 G N 0.609 109.461 108.800 0.087 0.000 2.484 247 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.215 247 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.215 247 G C 1.517 176.464 174.900 0.078 0.000 1.219 247 G CA 0.906 46.055 45.100 0.082 0.000 0.791 247 G HN 0.385 nan 8.290 nan 0.000 0.550 248 Q N -0.572 119.263 119.800 0.058 0.000 2.234 248 Q HA -0.095 4.242 4.340 -0.005 0.000 0.206 248 Q C 2.438 178.473 176.000 0.060 0.000 0.980 248 Q CA 0.936 56.771 55.803 0.052 0.000 0.869 248 Q CB -0.169 28.591 28.738 0.037 0.000 0.912 248 Q HN 0.415 nan 8.270 nan 0.000 0.436 249 L N 0.918 122.179 121.223 0.062 0.000 1.994 249 L HA -0.201 4.135 4.340 -0.005 0.000 0.208 249 L C 1.858 178.797 176.870 0.115 0.000 1.071 249 L CA 1.893 56.769 54.840 0.060 0.000 0.745 249 L CB -0.400 41.663 42.059 0.007 0.000 0.892 249 L HN 0.034 nan 8.230 nan 0.000 0.431 250 K N -0.475 120.031 120.400 0.176 0.000 1.990 250 K HA -0.261 4.056 4.320 -0.005 0.000 0.225 250 K C 1.979 178.652 176.600 0.122 0.000 1.053 250 K CA 2.546 58.947 56.287 0.189 0.000 0.982 250 K CB -0.837 31.757 32.500 0.157 0.000 0.734 250 K HN 0.329 nan 8.250 nan 0.000 0.448 251 L N 0.542 121.820 121.223 0.091 0.000 1.991 251 L HA -0.329 4.008 4.340 -0.005 0.000 0.221 251 L C 2.675 179.588 176.870 0.071 0.000 1.079 251 L CA 1.657 56.540 54.840 0.071 0.000 0.778 251 L CB -1.120 40.974 42.059 0.058 0.000 0.893 251 L HN 0.359 nan 8.230 nan 0.000 0.437 252 A N 0.256 123.117 122.820 0.069 0.000 1.915 252 A HA -0.238 4.079 4.320 -0.005 0.000 0.220 252 A C 2.300 179.922 177.584 0.064 0.000 1.198 252 A CA 2.252 54.328 52.037 0.064 0.000 0.647 252 A CB -0.946 18.091 19.000 0.061 0.000 0.825 252 A HN 0.425 nan 8.150 nan 0.000 0.456 253 L N -1.524 119.735 121.223 0.059 0.000 2.017 253 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 253 L C 2.643 179.576 176.870 0.105 0.000 1.073 253 L CA 1.749 56.602 54.840 0.022 0.000 0.745 253 L CB -0.463 41.553 42.059 -0.071 0.000 0.894 253 L HN 0.211 nan 8.230 nan 0.000 0.432 254 K N 0.222 120.692 120.400 0.116 0.000 1.978 254 K HA -0.146 4.170 4.320 -0.005 0.000 0.214 254 K C 2.090 178.740 176.600 0.083 0.000 1.049 254 K CA 2.149 58.500 56.287 0.106 0.000 0.939 254 K CB -1.318 31.228 32.500 0.076 0.000 0.721 254 K HN 0.339 nan 8.250 nan 0.000 0.441 255 T N 1.275 115.870 114.554 0.067 0.000 2.649 255 T HA -0.222 4.125 4.350 -0.005 0.000 0.268 255 T C 1.955 176.691 174.700 0.061 0.000 1.036 255 T CA 1.699 63.833 62.100 0.055 0.000 1.157 255 T CB -0.647 68.251 68.868 0.050 0.000 0.861 255 T HN 0.049 nan 8.240 nan 0.000 0.445 256 L N 0.538 121.806 121.223 0.076 0.000 2.042 256 L HA -0.122 4.214 4.340 -0.005 0.000 0.210 256 L C 3.080 180.009 176.870 0.098 0.000 1.076 256 L CA 1.688 56.581 54.840 0.088 0.000 0.749 256 L CB -0.496 41.627 42.059 0.108 0.000 0.893 256 L HN 0.358 nan 8.230 nan 0.000 0.432 257 E N 0.207 120.479 120.200 0.121 0.000 2.028 257 E HA -0.245 4.102 4.350 -0.005 0.000 0.191 257 E C 2.000 178.643 176.600 0.071 0.000 0.988 257 E CA 1.045 57.516 56.400 0.119 0.000 0.799 257 E CB 0.080 29.864 29.700 0.141 0.000 0.755 257 E HN 0.259 nan 8.360 nan 0.000 0.447 258 K N -0.525 119.908 120.400 0.055 0.000 2.585 258 K HA -0.079 4.238 4.320 -0.005 0.000 0.194 258 K C 1.097 177.714 176.600 0.028 0.000 1.037 258 K CA 0.528 56.836 56.287 0.034 0.000 0.964 258 K CB 0.120 32.637 32.500 0.028 0.000 0.787 258 K HN 0.067 nan 8.250 nan 0.000 0.488 259 A N -0.685 122.156 122.820 0.035 0.000 2.382 259 A HA 0.263 4.580 4.320 -0.005 0.000 0.228 259 A C 1.136 178.729 177.584 0.016 0.000 1.217 259 A CA 0.507 52.558 52.037 0.024 0.000 0.923 259 A CB 0.336 19.353 19.000 0.028 0.000 0.979 259 A HN 0.297 nan 8.150 nan 0.000 0.515 260 G N -1.050 107.764 108.800 0.024 0.000 2.160 260 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.251 260 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.251 260 G C 1.011 175.904 174.900 -0.011 0.000 1.008 260 G CA 0.919 46.022 45.100 0.004 0.000 0.724 260 G HN 1.365 nan 8.290 nan 0.000 0.514 261 A N -0.772 122.059 122.820 0.019 0.000 1.935 261 A HA 0.620 4.937 4.320 -0.005 0.000 0.214 261 A C 1.179 178.753 177.584 -0.018 0.000 1.178 261 A CA 1.619 53.661 52.037 0.009 0.000 0.640 261 A CB -0.046 19.000 19.000 0.076 0.000 0.825 261 A HN 1.604 nan 8.150 nan 0.000 0.447 262 I N -5.561 115.061 120.570 0.086 0.000 2.686 262 I HA 0.642 4.809 4.170 -0.005 0.000 0.295 262 I C -0.945 175.286 176.117 0.190 0.000 1.114 262 I CA -1.155 60.242 61.300 0.162 0.000 1.038 262 I CB 1.669 39.858 38.000 0.315 0.000 1.238 262 I HN 0.051 nan 8.210 nan 0.000 0.420 263 Y N 3.523 123.796 120.300 -0.046 0.000 2.342 263 Y HA 0.799 5.346 4.550 -0.006 0.000 0.334 263 Y C 0.354 176.004 175.900 -0.417 0.000 1.067 263 Y CA -0.896 57.055 58.100 -0.248 0.000 1.128 263 Y CB 1.827 40.051 38.460 -0.393 0.000 1.200 263 Y HN 0.847 nan 8.280 nan 0.000 0.464 264 G N 4.044 112.134 108.800 -1.184 0.000 2.377 264 G HA2 0.316 4.272 3.960 -0.005 0.000 0.299 264 G HA3 0.316 4.272 3.960 -0.005 0.000 0.299 264 G C -1.803 172.149 174.900 -1.581 0.000 1.150 264 G CA -0.366 43.886 45.100 -1.414 0.000 0.847 264 G HN 0.647 nan 8.290 nan 0.000 0.501 265 Y N 2.884 122.657 120.300 -0.877 0.000 2.726 265 Y HA 0.272 4.818 4.550 -0.006 0.000 0.367 265 Y C -1.656 173.987 175.900 -0.429 0.000 1.038 265 Y CA -2.224 55.504 58.100 -0.620 0.000 1.174 265 Y CB 0.662 38.718 38.460 -0.674 0.000 1.265 265 Y HN 0.384 nan 8.280 nan 0.000 0.622 266 P HA -0.155 nan 4.420 nan 0.000 0.272 266 P C 0.244 177.569 177.300 0.042 0.000 1.210 266 P CA 0.317 63.332 63.100 -0.142 0.000 0.789 266 P CB 1.162 32.767 31.700 -0.158 0.000 0.849 267 V N 1.795 121.722 119.914 0.021 0.000 2.763 267 V HA -0.033 4.083 4.120 -0.005 0.000 0.306 267 V C 0.898 177.004 176.094 0.021 0.000 1.059 267 V CA 0.389 62.735 62.300 0.077 0.000 1.138 267 V CB -0.403 31.445 31.823 0.042 0.000 0.940 267 V HN 0.263 nan 8.190 nan 0.000 0.489 268 L N 5.923 127.149 121.223 0.004 0.000 2.280 268 L HA 0.527 4.864 4.340 -0.005 0.000 0.287 268 L C 0.082 176.906 176.870 -0.077 0.000 1.023 268 L CA -0.086 54.701 54.840 -0.088 0.000 0.819 268 L CB 1.008 42.936 42.059 -0.218 0.000 1.212 268 L HN 0.622 nan 8.230 nan 0.000 0.420 269 K N 3.662 124.014 120.400 -0.081 0.000 2.292 269 K HA 0.274 4.591 4.320 -0.005 0.000 0.257 269 K C -0.453 176.100 176.600 -0.078 0.000 0.940 269 K CA -0.714 55.529 56.287 -0.072 0.000 0.811 269 K CB 1.862 34.322 32.500 -0.067 0.000 1.120 269 K HN 0.357 nan 8.250 nan 0.000 0.428 270 E N 4.443 124.601 120.200 -0.070 0.000 2.452 270 E HA -0.082 4.265 4.350 -0.005 0.000 0.261 270 E C 0.962 177.528 176.600 -0.057 0.000 0.987 270 E CA 0.299 56.658 56.400 -0.068 0.000 0.926 270 E CB 0.634 30.301 29.700 -0.055 0.000 0.934 270 E HN 0.753 nan 8.360 nan 0.000 0.452 271 I N 4.250 124.786 120.570 -0.055 0.000 2.127 271 I HA -0.270 3.897 4.170 -0.005 0.000 0.241 271 I C 1.592 177.688 176.117 -0.035 0.000 1.075 271 I CA 1.300 62.573 61.300 -0.045 0.000 1.334 271 I CB 0.137 38.111 38.000 -0.044 0.000 1.040 271 I HN 0.374 nan 8.210 nan 0.000 0.405 272 R N 1.660 122.143 120.500 -0.029 0.000 3.541 272 R HA 0.114 4.451 4.340 -0.005 0.000 0.277 272 R C -0.178 176.109 176.300 -0.021 0.000 1.539 272 R CA -0.067 56.021 56.100 -0.021 0.000 1.338 272 R CB -0.499 29.792 30.300 -0.014 0.000 1.343 272 R HN 0.412 nan 8.270 nan 0.000 0.623 273 N N 0.460 119.144 118.700 -0.027 0.000 2.701 273 N HA -0.171 4.566 4.740 -0.005 0.000 0.252 273 N C 0.160 175.656 175.510 -0.024 0.000 1.002 273 N CA 1.107 54.142 53.050 -0.026 0.000 0.758 273 N CB -0.724 37.751 38.487 -0.020 0.000 0.937 273 N HN 0.482 nan 8.380 nan 0.000 0.538 274 G N 0.055 108.837 108.800 -0.030 0.000 2.444 274 G HA2 0.455 4.412 3.960 -0.005 0.000 0.268 274 G HA3 0.455 4.412 3.960 -0.005 0.000 0.268 274 G C 0.729 175.588 174.900 -0.068 0.000 1.203 274 G CA -0.568 44.510 45.100 -0.038 0.000 0.835 274 G HN 0.180 nan 8.290 nan 0.000 0.543 275 I N 0.475 120.978 120.570 -0.112 0.000 2.813 275 I HA 0.049 4.216 4.170 -0.005 0.000 0.287 275 I C 0.339 176.326 176.117 -0.216 0.000 1.196 275 I CA -0.060 61.113 61.300 -0.211 0.000 1.421 275 I CB 1.191 38.928 38.000 -0.439 0.000 1.365 275 I HN -0.017 nan 8.210 nan 0.000 0.591 276 V N 5.645 125.442 119.914 -0.195 0.000 2.419 276 V HA 0.535 4.652 4.120 -0.005 0.000 0.287 276 V C 0.364 176.378 176.094 -0.133 0.000 1.017 276 V CA -0.737 61.500 62.300 -0.104 0.000 0.844 276 V CB 1.331 33.167 31.823 0.021 0.000 1.011 276 V HN 0.924 nan 8.190 nan 0.000 0.429 277 A N 4.697 127.407 122.820 -0.182 0.000 2.271 277 A HA 0.935 5.252 4.320 -0.005 0.000 0.288 277 A C -0.272 177.185 177.584 -0.211 0.000 1.094 277 A CA -0.359 51.567 52.037 -0.184 0.000 0.828 277 A CB 1.332 20.253 19.000 -0.133 0.000 1.091 277 A HN 1.046 nan 8.150 nan 0.000 0.493 278 Q N -0.453 119.078 119.800 -0.449 0.000 2.574 278 Q HA 0.614 4.951 4.340 -0.005 0.000 0.265 278 Q C -2.310 173.169 176.000 -0.869 0.000 0.975 278 Q CA -0.503 54.965 55.803 -0.558 0.000 0.923 278 Q CB 0.837 29.115 28.738 -0.766 0.000 1.518 278 Q HN 0.584 nan 8.270 nan 0.000 0.401 279 F N 0.687 120.493 119.950 -0.239 0.000 2.608 279 F HA 0.646 5.170 4.527 -0.005 0.000 0.309 279 F C -0.669 175.023 175.800 -0.181 0.000 1.103 279 F CA -0.535 57.359 58.000 -0.176 0.000 0.954 279 F CB 2.631 41.531 39.000 -0.167 0.000 1.267 279 F HN 0.727 nan 8.300 nan 0.000 0.444 280 E N 1.707 121.926 120.200 0.032 0.000 2.352 280 E HA 0.479 4.826 4.350 -0.005 0.000 0.280 280 E C -2.019 174.704 176.600 0.205 0.000 0.930 280 E CA -0.669 55.763 56.400 0.053 0.000 0.765 280 E CB 1.760 31.485 29.700 0.043 0.000 1.219 280 E HN 0.693 nan 8.360 nan 0.000 0.434 281 H N 0.615 119.721 119.070 0.060 0.000 2.946 281 H HA 0.507 5.059 4.556 -0.005 0.000 0.365 281 H C -0.953 174.402 175.328 0.046 0.000 1.197 281 H CA -0.501 55.582 56.048 0.058 0.000 1.131 281 H CB 2.314 32.108 29.762 0.054 0.000 1.849 281 H HN 0.382 nan 8.280 nan 0.000 0.555 282 T N 2.748 117.391 114.554 0.148 0.000 2.859 282 T HA 0.605 4.952 4.350 -0.005 0.000 0.281 282 T C 0.262 175.016 174.700 0.090 0.000 1.005 282 T CA -0.673 61.482 62.100 0.091 0.000 1.025 282 T CB 0.526 69.431 68.868 0.061 0.000 0.977 282 T HN 0.492 nan 8.240 nan 0.000 0.458 283 I N -0.209 120.428 120.570 0.111 0.000 3.002 283 I HA 0.701 4.867 4.170 -0.005 0.000 0.310 283 I C -1.378 174.814 176.117 0.125 0.000 1.087 283 I CA -1.465 59.901 61.300 0.111 0.000 1.017 283 I CB 2.114 40.187 38.000 0.121 0.000 1.226 283 I HN 0.490 nan 8.210 nan 0.000 0.443 284 I N 4.095 124.728 120.570 0.106 0.000 2.439 284 I HA 0.262 4.428 4.170 -0.005 0.000 0.283 284 I C -0.457 175.727 176.117 0.111 0.000 1.023 284 I CA -0.943 60.423 61.300 0.109 0.000 1.100 284 I CB 1.904 39.949 38.000 0.075 0.000 1.238 284 I HN 0.335 nan 8.210 nan 0.000 0.445 285 V N 6.538 126.540 119.914 0.148 0.000 2.390 285 V HA 0.069 4.186 4.120 -0.005 0.000 0.260 285 V C 0.639 176.787 176.094 0.088 0.000 1.043 285 V CA 0.193 62.567 62.300 0.123 0.000 1.047 285 V CB -0.331 31.592 31.823 0.167 0.000 1.066 285 V HN 0.708 nan 8.190 nan 0.000 0.481 286 E N 3.226 123.464 120.200 0.062 0.000 2.232 286 E HA 0.299 4.646 4.350 -0.005 0.000 0.265 286 E C 0.786 177.408 176.600 0.036 0.000 1.001 286 E CA -0.782 55.646 56.400 0.046 0.000 0.870 286 E CB 1.671 31.393 29.700 0.036 0.000 1.175 286 E HN 0.518 nan 8.360 nan 0.000 0.407 287 K N 0.909 121.326 120.400 0.029 0.000 1.988 287 K HA -0.283 4.034 4.320 -0.005 0.000 0.231 287 K C 1.139 177.749 176.600 0.017 0.000 1.044 287 K CA 2.728 59.027 56.287 0.021 0.000 1.013 287 K CB -0.140 32.370 32.500 0.017 0.000 0.736 287 K HN 0.519 nan 8.250 nan 0.000 0.446 288 D N -1.202 119.207 120.400 0.015 0.000 2.360 288 D HA 0.021 4.658 4.640 -0.005 0.000 0.210 288 D C 0.165 176.473 176.300 0.013 0.000 1.047 288 D CA 0.003 54.010 54.000 0.011 0.000 0.854 288 D CB 0.410 41.215 40.800 0.009 0.000 0.936 288 D HN 0.218 nan 8.370 nan 0.000 0.514 289 S N -1.007 114.703 115.700 0.017 0.000 2.615 289 S HA 0.605 5.072 4.470 -0.005 0.000 0.269 289 S C -0.819 173.798 174.600 0.028 0.000 1.161 289 S CA -0.660 57.552 58.200 0.019 0.000 0.817 289 S CB 1.629 64.840 63.200 0.017 0.000 1.131 289 S HN 0.378 nan 8.310 nan 0.000 0.467 290 V N -0.720 119.213 119.914 0.032 0.000 2.628 290 V HA 0.747 4.864 4.120 -0.005 0.000 0.306 290 V C -0.490 175.628 176.094 0.040 0.000 1.045 290 V CA -0.985 61.340 62.300 0.043 0.000 0.905 290 V CB 0.923 32.777 31.823 0.052 0.000 0.997 290 V HN 0.919 nan 8.190 nan 0.000 0.436 291 I N 3.527 124.122 120.570 0.040 0.000 2.385 291 I HA 0.416 4.583 4.170 -0.005 0.000 0.294 291 I C -0.369 175.768 176.117 0.032 0.000 0.988 291 I CA -0.802 60.515 61.300 0.029 0.000 1.265 291 I CB 1.875 39.888 38.000 0.023 0.000 1.388 291 I HN 0.439 nan 8.210 nan 0.000 0.480 292 V N 5.160 125.084 119.914 0.018 0.000 2.304 292 V HA 0.044 4.161 4.120 -0.005 0.000 0.269 292 V C 1.282 177.350 176.094 -0.044 0.000 1.036 292 V CA -0.318 61.982 62.300 -0.000 0.000 0.840 292 V CB 0.511 32.334 31.823 -0.001 0.000 1.036 292 V HN 0.998 nan 8.190 nan 0.000 0.466 293 T N 0.867 115.406 114.554 -0.025 0.000 2.721 293 T HA -0.231 4.116 4.350 -0.005 0.000 0.268 293 T C 1.373 176.029 174.700 -0.073 0.000 1.038 293 T CA 2.088 64.170 62.100 -0.029 0.000 1.145 293 T CB -0.487 68.383 68.868 0.003 0.000 0.858 293 T HN 0.740 nan 8.240 nan 0.000 0.459 294 T N -1.227 113.234 114.554 -0.155 0.000 3.273 294 T HA 0.414 4.760 4.350 -0.005 0.000 0.254 294 T C 0.233 174.697 174.700 -0.394 0.000 1.002 294 T CA -0.558 61.391 62.100 -0.252 0.000 0.913 294 T CB -0.011 68.685 68.868 -0.288 0.000 1.056 294 T HN 0.436 nan 8.240 nan 0.000 0.576 295 E N 0.000 120.051 120.200 -0.249 0.000 2.725 295 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 295 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 295 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440